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 2lgs_1_I DATA FIRST_RESID 1 DATA SEQUENCE SAEHVLTMLN EHEVKFVDLR FTDTKGKEQH VTIPAHQVNA EFFEEGKMFD DATA SEQUENCE GSSIGGWXXX XXXDMVLMPD ASTAVIDPFF ADSTLIIRCD ILEPGTLQGY DATA SEQUENCE DRDPRSIAKR AEDYLRATGI ADTVLFGPEP EFFLFDDIRF GASISGSHVA DATA SEQUENCE IDDIEGAWNS STKYEGGNKG HRPGVKGGYF PVPPVDSAQD IRSEMCLVME DATA SEQUENCE QMGLVVEAHH HEVATAGQNE VATRFNTMTK KADEIQIYKY VVHNVAHRFG DATA SEQUENCE KTATFMPKPM FGDNGSGMHC HMSLAKNGTN LFSGDKYAGL SEQALYYIGG DATA SEQUENCE VIKHAKAINA LANPTTNSYK RLVPXXXXPV MLAYSARNRS ASIRIPVVAS DATA SEQUENCE PKARRIEVRF PDPAANPYLC FAALLMAGLD GIKNKIHPGE PMDXXXXXXX DATA SEQUENCE XXXXXXIPQV AGSLEEALNA LDLDREFLKA GGVFTDEAID AYIALRREED DATA SEQUENCE DRVRMTPHPV EFELYYSV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.469 174.600 -0.218 0.000 1.055 1 S CA 0.000 58.152 58.200 -0.081 0.000 1.107 1 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 2 A N 1.202 123.754 122.820 -0.447 0.000 1.892 2 A HA -0.138 4.180 4.320 -0.002 0.000 0.218 2 A C 1.960 179.261 177.584 -0.472 0.000 1.188 2 A CA 2.618 54.094 52.037 -0.936 0.000 0.631 2 A CB -1.477 17.059 19.000 -0.772 0.000 0.822 2 A HN 1.009 nan 8.150 nan 0.000 0.447 3 E N -0.630 119.439 120.200 -0.218 0.000 2.108 3 E HA -0.262 4.086 4.350 -0.002 0.000 0.203 3 E C 1.903 178.488 176.600 -0.024 0.000 1.022 3 E CA 1.880 58.230 56.400 -0.082 0.000 0.823 3 E CB -0.535 29.140 29.700 -0.043 0.000 0.744 3 E HN 0.828 nan 8.360 nan 0.000 0.456 4 H N -0.694 118.317 119.070 -0.098 0.000 2.326 4 H HA -0.069 4.486 4.556 -0.002 0.000 0.301 4 H C 2.022 177.340 175.328 -0.016 0.000 1.081 4 H CA 1.724 57.744 56.048 -0.046 0.000 1.334 4 H CB 0.026 29.764 29.762 -0.041 0.000 1.385 4 H HN 0.098 nan 8.280 nan 0.000 0.504 5 V N 1.474 121.287 119.914 -0.169 0.000 2.287 5 V HA -0.275 3.843 4.120 -0.002 0.000 0.248 5 V C 2.986 179.062 176.094 -0.029 0.000 1.053 5 V CA 1.679 63.915 62.300 -0.107 0.000 1.027 5 V CB -0.652 31.231 31.823 0.100 0.000 0.646 5 V HN 0.327 nan 8.190 nan 0.000 0.447 6 L N 0.466 121.685 121.223 -0.007 0.000 2.127 6 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 6 L C 2.758 179.634 176.870 0.009 0.000 1.089 6 L CA 2.132 56.995 54.840 0.040 0.000 0.757 6 L CB -0.821 41.261 42.059 0.038 0.000 0.899 6 L HN 0.656 nan 8.230 nan 0.000 0.434 7 T N -3.252 111.287 114.554 -0.026 0.000 2.809 7 T HA -0.175 4.173 4.350 -0.002 0.000 0.260 7 T C 1.862 176.553 174.700 -0.015 0.000 1.039 7 T CA 0.836 62.926 62.100 -0.016 0.000 1.141 7 T CB -0.270 68.596 68.868 -0.002 0.000 0.869 7 T HN 0.157 nan 8.240 nan 0.000 0.437 8 M N 0.369 119.939 119.600 -0.049 0.000 2.143 8 M HA -0.061 4.417 4.480 -0.002 0.000 0.258 8 M C 2.232 178.617 176.300 0.142 0.000 1.071 8 M CA 1.398 56.745 55.300 0.078 0.000 1.088 8 M CB -0.740 31.847 32.600 -0.022 0.000 1.360 8 M HN 0.226 nan 8.290 nan 0.000 0.404 9 L N 0.540 121.800 121.223 0.062 0.000 2.013 9 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 9 L C 1.860 178.756 176.870 0.044 0.000 1.073 9 L CA 2.070 56.943 54.840 0.056 0.000 0.753 9 L CB -1.172 40.913 42.059 0.045 0.000 0.890 9 L HN 0.337 nan 8.230 nan 0.000 0.432 10 N N -1.389 117.325 118.700 0.023 0.000 2.207 10 N HA -0.125 4.614 4.740 -0.002 0.000 0.182 10 N C 1.724 177.218 175.510 -0.026 0.000 1.020 10 N CA 0.545 53.596 53.050 0.001 0.000 0.858 10 N CB -0.082 38.402 38.487 -0.005 0.000 0.991 10 N HN 0.278 nan 8.380 nan 0.000 0.427 11 E N 0.032 120.200 120.200 -0.052 0.000 2.333 11 E HA -0.156 4.192 4.350 -0.002 0.000 0.198 11 E C 0.282 176.633 176.600 -0.414 0.000 1.007 11 E CA 0.941 57.228 56.400 -0.188 0.000 0.845 11 E CB 0.125 29.724 29.700 -0.169 0.000 0.766 11 E HN 0.590 nan 8.360 nan 0.000 0.507 12 H N -0.783 118.282 119.070 -0.009 0.000 3.230 12 H HA 0.156 4.710 4.556 -0.002 0.000 0.259 12 H C -0.317 175.012 175.328 0.000 0.000 1.195 12 H CA -0.022 56.024 56.048 -0.003 0.000 1.112 12 H CB 0.720 30.480 29.762 -0.003 0.000 1.638 12 H HN 0.157 nan 8.280 nan 0.000 0.624 13 E N 1.115 121.355 120.200 0.067 0.000 2.269 13 E HA -0.148 4.201 4.350 -0.002 0.000 0.223 13 E C -0.321 176.304 176.600 0.042 0.000 1.244 13 E CA 0.105 56.527 56.400 0.038 0.000 0.713 13 E CB -1.069 28.646 29.700 0.025 0.000 1.178 13 E HN 0.070 nan 8.360 nan 0.000 0.370 14 V N 1.064 121.010 119.914 0.054 0.000 2.458 14 V HA -0.122 3.996 4.120 -0.002 0.000 0.287 14 V C 1.561 177.628 176.094 -0.045 0.000 1.009 14 V CA 1.152 63.474 62.300 0.038 0.000 1.091 14 V CB 0.943 32.793 31.823 0.045 0.000 0.960 14 V HN 0.296 nan 8.190 nan 0.000 0.476 15 K N 3.622 123.976 120.400 -0.077 0.000 2.243 15 K HA 0.211 4.530 4.320 -0.002 0.000 0.201 15 K C -0.265 175.875 176.600 -0.768 0.000 1.051 15 K CA 0.897 56.965 56.287 -0.364 0.000 0.970 15 K CB 0.254 32.589 32.500 -0.275 0.000 0.755 15 K HN 0.552 nan 8.250 nan 0.000 0.465 16 F N -1.017 118.929 119.950 -0.006 0.000 2.613 16 F HA 0.360 4.886 4.527 -0.002 0.000 0.310 16 F C -0.744 175.055 175.800 -0.002 0.000 1.085 16 F CA -1.233 56.751 58.000 -0.027 0.000 0.945 16 F CB 1.601 40.602 39.000 0.002 0.000 1.298 16 F HN -0.492 nan 8.300 nan 0.000 0.455 17 V N 1.163 121.169 119.914 0.153 0.000 2.444 17 V HA 0.319 4.437 4.120 -0.002 0.000 0.294 17 V C -1.258 174.914 176.094 0.130 0.000 1.022 17 V CA -0.634 61.725 62.300 0.097 0.000 0.850 17 V CB 1.754 33.559 31.823 -0.030 0.000 0.992 17 V HN 0.631 nan 8.190 nan 0.000 0.426 18 D N 4.347 124.850 120.400 0.172 0.000 2.396 18 D HA 0.388 5.027 4.640 -0.002 0.000 0.225 18 D C -0.565 175.827 176.300 0.154 0.000 1.121 18 D CA -0.340 53.777 54.000 0.196 0.000 0.853 18 D CB 0.944 41.935 40.800 0.319 0.000 1.043 18 D HN 0.143 nan 8.370 nan 0.000 0.500 19 L N 4.385 125.687 121.223 0.132 0.000 2.369 19 L HA 0.335 4.673 4.340 -0.002 0.000 0.279 19 L C 0.690 177.655 176.870 0.159 0.000 1.108 19 L CA 0.325 55.248 54.840 0.139 0.000 0.852 19 L CB 0.232 42.365 42.059 0.122 0.000 1.169 19 L HN 0.301 nan 8.230 nan 0.000 0.452 20 R N 4.245 124.835 120.500 0.150 0.000 2.637 20 R HA 0.761 5.100 4.340 -0.002 0.000 0.291 20 R C -0.969 175.468 176.300 0.227 0.000 0.963 20 R CA -0.607 55.567 56.100 0.123 0.000 0.901 20 R CB 2.134 32.447 30.300 0.022 0.000 1.160 20 R HN 0.472 nan 8.270 nan 0.000 0.457 21 F N -2.200 117.749 119.950 -0.002 0.000 2.662 21 F HA 0.565 5.091 4.527 -0.002 0.000 0.312 21 F C -0.910 174.929 175.800 0.065 0.000 1.113 21 F CA -1.058 56.955 58.000 0.022 0.000 0.951 21 F CB 1.483 40.493 39.000 0.017 0.000 1.344 21 F HN 0.149 nan 8.300 nan 0.000 0.462 22 T N 1.617 116.329 114.554 0.262 0.000 2.824 22 T HA 0.410 4.759 4.350 -0.002 0.000 0.280 22 T C -0.720 174.152 174.700 0.286 0.000 0.995 22 T CA -0.491 61.720 62.100 0.186 0.000 1.009 22 T CB 1.208 70.255 68.868 0.298 0.000 0.955 22 T HN 0.756 nan 8.240 nan 0.000 0.452 23 D N 1.341 121.814 120.400 0.122 0.000 2.478 23 D HA 0.201 4.839 4.640 -0.002 0.000 0.274 23 D C 1.216 177.649 176.300 0.221 0.000 1.234 23 D CA -0.522 53.522 54.000 0.073 0.000 1.069 23 D CB -0.202 40.460 40.800 -0.231 0.000 1.113 23 D HN 0.324 nan 8.370 nan 0.000 0.571 24 T N -0.565 114.130 114.554 0.235 0.000 2.746 24 T HA -0.120 4.228 4.350 -0.002 0.000 0.267 24 T C 1.610 176.483 174.700 0.289 0.000 1.039 24 T CA 1.373 63.679 62.100 0.344 0.000 1.142 24 T CB -0.215 68.887 68.868 0.390 0.000 0.866 24 T HN 0.395 nan 8.240 nan 0.000 0.444 25 K N 0.199 120.698 120.400 0.166 0.000 2.283 25 K HA 0.080 4.398 4.320 -0.002 0.000 0.202 25 K C 1.696 178.378 176.600 0.137 0.000 1.048 25 K CA 0.762 57.133 56.287 0.140 0.000 0.948 25 K CB -0.036 32.499 32.500 0.059 0.000 0.742 25 K HN 0.486 nan 8.250 nan 0.000 0.458 26 G N 1.084 109.962 108.800 0.131 0.000 2.211 26 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.201 26 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.201 26 G C -0.180 174.761 174.900 0.069 0.000 0.997 26 G CA -0.265 44.901 45.100 0.110 0.000 0.652 26 G HN 0.146 nan 8.290 nan 0.000 0.500 27 K N 1.893 122.316 120.400 0.039 0.000 2.339 27 K HA 0.461 4.779 4.320 -0.002 0.000 0.286 27 K C 0.404 176.978 176.600 -0.043 0.000 1.050 27 K CA -0.376 55.915 56.287 0.007 0.000 0.956 27 K CB 0.601 33.094 32.500 -0.012 0.000 0.990 27 K HN 0.312 nan 8.250 nan 0.000 0.475 28 E N 3.887 124.065 120.200 -0.038 0.000 2.328 28 E HA -0.042 4.306 4.350 -0.002 0.000 0.265 28 E C -0.490 175.992 176.600 -0.198 0.000 1.057 28 E CA -0.228 56.110 56.400 -0.103 0.000 0.916 28 E CB 0.463 30.128 29.700 -0.059 0.000 0.993 28 E HN 0.432 nan 8.360 nan 0.000 0.446 29 Q N 2.864 122.413 119.800 -0.418 0.000 2.212 29 Q HA 0.300 4.639 4.340 -0.002 0.000 0.238 29 Q C -0.142 175.617 176.000 -0.401 0.000 0.955 29 Q CA -0.445 55.015 55.803 -0.571 0.000 0.906 29 Q CB 1.563 29.523 28.738 -1.296 0.000 1.215 29 Q HN 0.670 nan 8.270 nan 0.000 0.478 30 H N -2.227 116.631 119.070 -0.355 0.000 3.079 30 H HA 0.663 5.218 4.556 -0.002 0.000 0.356 30 H C -1.804 173.497 175.328 -0.045 0.000 1.221 30 H CA -0.878 55.081 56.048 -0.148 0.000 1.185 30 H CB 0.661 30.382 29.762 -0.067 0.000 1.882 30 H HN 0.387 nan 8.280 nan 0.000 0.543 31 V N 1.940 121.749 119.914 -0.175 0.000 2.925 31 V HA 0.644 4.762 4.120 -0.002 0.000 0.311 31 V C -0.955 175.064 176.094 -0.124 0.000 1.104 31 V CA -0.243 61.932 62.300 -0.208 0.000 0.954 31 V CB 2.325 34.119 31.823 -0.048 0.000 1.022 31 V HN 1.069 nan 8.190 nan 0.000 0.427 32 T N 7.073 121.547 114.554 -0.133 0.000 2.792 32 T HA 0.650 4.999 4.350 -0.002 0.000 0.280 32 T C -0.686 174.010 174.700 -0.006 0.000 0.990 32 T CA -0.116 61.955 62.100 -0.047 0.000 0.960 32 T CB 1.278 70.078 68.868 -0.113 0.000 0.939 32 T HN 0.479 nan 8.240 nan 0.000 0.439 33 I N 4.602 125.182 120.570 0.017 0.000 2.460 33 I HA 0.427 4.595 4.170 -0.002 0.000 0.298 33 I C -2.325 173.786 176.117 -0.009 0.000 0.989 33 I CA -2.591 58.681 61.300 -0.047 0.000 1.173 33 I CB 1.778 39.679 38.000 -0.166 0.000 1.338 33 I HN 0.373 nan 8.210 nan 0.000 0.456 34 P HA 0.103 nan 4.420 nan 0.000 0.268 34 P C 0.026 177.044 177.300 -0.471 0.000 1.205 34 P CA -0.082 62.761 63.100 -0.428 0.000 0.771 34 P CB 0.758 31.980 31.700 -0.796 0.000 0.858 35 A N 3.705 126.280 122.820 -0.408 0.000 1.948 35 A HA -0.252 4.067 4.320 -0.002 0.000 0.220 35 A C 1.618 179.094 177.584 -0.180 0.000 1.177 35 A CA 2.186 54.077 52.037 -0.242 0.000 0.636 35 A CB -1.819 17.079 19.000 -0.171 0.000 0.815 35 A HN 0.802 nan 8.150 nan 0.000 0.449 36 H N -0.936 118.044 119.070 -0.151 0.000 2.567 36 H HA 0.099 4.654 4.556 -0.002 0.000 0.281 36 H C 1.078 176.338 175.328 -0.115 0.000 1.055 36 H CA 1.252 57.233 56.048 -0.112 0.000 1.185 36 H CB -0.274 29.428 29.762 -0.099 0.000 1.325 36 H HN 0.472 nan 8.280 nan 0.000 0.622 37 Q N 0.142 119.886 119.800 -0.093 0.000 2.217 37 Q HA 0.237 4.576 4.340 -0.002 0.000 0.217 37 Q C -0.102 175.726 176.000 -0.287 0.000 0.844 37 Q CA -0.014 55.718 55.803 -0.119 0.000 0.957 37 Q CB 1.405 30.027 28.738 -0.194 0.000 1.127 37 Q HN 0.332 nan 8.270 nan 0.000 0.503 38 V N 4.472 124.194 119.914 -0.320 0.000 2.389 38 V HA 0.245 4.364 4.120 -0.002 0.000 0.264 38 V C 0.066 176.185 176.094 0.042 0.000 1.049 38 V CA -0.086 62.028 62.300 -0.310 0.000 0.932 38 V CB -0.010 31.673 31.823 -0.234 0.000 1.011 38 V HN 0.353 nan 8.190 nan 0.000 0.475 39 N N 3.348 122.145 118.700 0.163 0.000 2.710 39 N HA 0.468 5.206 4.740 -0.002 0.000 0.257 39 N C 0.767 176.462 175.510 0.308 0.000 1.327 39 N CA -0.360 52.822 53.050 0.220 0.000 0.861 39 N CB 1.939 40.499 38.487 0.123 0.000 1.532 39 N HN 0.399 nan 8.380 nan 0.000 0.499 40 A N 1.533 124.512 122.820 0.266 0.000 1.827 40 A HA -0.428 3.891 4.320 -0.002 0.000 0.262 40 A C 1.752 179.473 177.584 0.229 0.000 2.408 40 A CA 2.994 55.174 52.037 0.239 0.000 0.827 40 A CB -1.728 17.354 19.000 0.137 0.000 0.840 40 A HN 0.922 nan 8.150 nan 0.000 0.513 41 E N -1.832 118.467 120.200 0.165 0.000 2.136 41 E HA -0.299 4.050 4.350 -0.002 0.000 0.208 41 E C 1.725 178.408 176.600 0.139 0.000 1.035 41 E CA 1.713 58.190 56.400 0.130 0.000 0.838 41 E CB -0.481 29.285 29.700 0.111 0.000 0.748 41 E HN 0.733 nan 8.360 nan 0.000 0.459 42 F N 1.012 120.953 119.950 -0.016 0.000 2.010 42 F HA -0.206 4.319 4.527 -0.002 0.000 0.296 42 F C 1.935 177.627 175.800 -0.180 0.000 1.146 42 F CA 1.524 59.431 58.000 -0.154 0.000 1.181 42 F CB -0.655 38.171 39.000 -0.289 0.000 0.965 42 F HN -0.097 nan 8.300 nan 0.000 0.480 43 F N 0.593 120.441 119.950 -0.170 0.000 2.494 43 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 43 F C 2.362 178.076 175.800 -0.143 0.000 1.106 43 F CA 1.279 59.131 58.000 -0.246 0.000 1.452 43 F CB -0.710 38.244 39.000 -0.078 0.000 1.085 43 F HN 0.203 nan 8.300 nan 0.000 0.569 44 E N 0.170 120.412 120.200 0.070 0.000 2.035 44 E HA -0.088 4.260 4.350 -0.002 0.000 0.191 44 E C 1.024 177.619 176.600 -0.008 0.000 0.966 44 E CA 0.639 57.066 56.400 0.045 0.000 0.823 44 E CB 0.110 29.851 29.700 0.069 0.000 0.791 44 E HN 0.085 nan 8.360 nan 0.000 0.459 45 E N -0.053 120.139 120.200 -0.014 0.000 2.437 45 E HA 0.210 4.559 4.350 -0.002 0.000 0.195 45 E C 0.009 176.579 176.600 -0.050 0.000 1.029 45 E CA 0.366 56.752 56.400 -0.023 0.000 0.948 45 E CB 0.683 30.386 29.700 0.005 0.000 1.082 45 E HN 0.473 nan 8.360 nan 0.000 0.456 46 G N 1.130 109.852 108.800 -0.130 0.000 2.606 46 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.285 46 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.285 46 G C -0.372 174.505 174.900 -0.040 0.000 1.311 46 G CA -0.191 44.800 45.100 -0.181 0.000 0.922 46 G HN 0.119 nan 8.290 nan 0.000 0.559 47 K N -0.289 120.112 120.400 0.001 0.000 2.443 47 K HA 0.460 4.779 4.320 -0.002 0.000 0.252 47 K C 0.125 176.779 176.600 0.090 0.000 0.933 47 K CA -0.964 55.374 56.287 0.085 0.000 0.792 47 K CB 1.661 34.253 32.500 0.154 0.000 1.185 47 K HN 0.442 nan 8.250 nan 0.000 0.425 48 M N 3.472 123.130 119.600 0.098 0.000 2.217 48 M HA 0.333 4.811 4.480 -0.002 0.000 0.354 48 M C -0.007 176.422 176.300 0.216 0.000 1.225 48 M CA -0.260 55.111 55.300 0.119 0.000 1.137 48 M CB -0.503 32.127 32.600 0.051 0.000 1.576 48 M HN 0.504 nan 8.290 nan 0.000 0.461 49 F N -0.100 119.822 119.950 -0.048 0.000 2.643 49 F HA 0.540 5.066 4.527 -0.002 0.000 0.314 49 F C -0.758 175.029 175.800 -0.021 0.000 1.096 49 F CA -2.158 55.828 58.000 -0.023 0.000 0.953 49 F CB 0.697 39.690 39.000 -0.012 0.000 1.345 49 F HN 0.500 nan 8.300 nan 0.000 0.468 50 D N 1.194 121.494 120.400 -0.165 0.000 2.402 50 D HA 0.337 4.976 4.640 -0.002 0.000 0.235 50 D C 1.346 177.337 176.300 -0.516 0.000 1.226 50 D CA 0.457 54.273 54.000 -0.306 0.000 0.918 50 D CB 0.916 41.660 40.800 -0.093 0.000 1.043 50 D HN 0.877 nan 8.370 nan 0.000 0.506 51 G N 2.174 110.403 108.800 -0.951 0.000 2.470 51 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.220 51 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.220 51 G C 1.560 176.399 174.900 -0.103 0.000 1.121 51 G CA 0.695 45.393 45.100 -0.670 0.000 0.766 51 G HN 0.525 nan 8.290 nan 0.000 0.553 52 S N 1.427 117.054 115.700 -0.122 0.000 2.380 52 S HA -0.216 4.253 4.470 -0.002 0.000 0.229 52 S C 2.461 177.078 174.600 0.028 0.000 1.043 52 S CA 2.327 60.518 58.200 -0.014 0.000 1.038 52 S CB -0.454 62.725 63.200 -0.034 0.000 0.872 52 S HN 0.584 nan 8.310 nan 0.000 0.456 53 S N 0.416 116.128 115.700 0.020 0.000 2.631 53 S HA 0.301 4.770 4.470 -0.002 0.000 0.217 53 S C 0.462 175.072 174.600 0.018 0.000 0.958 53 S CA -0.507 57.709 58.200 0.027 0.000 0.920 53 S CB -0.422 62.795 63.200 0.029 0.000 0.776 53 S HN 0.398 nan 8.310 nan 0.000 0.517 54 I N 3.169 123.748 120.570 0.014 0.000 2.416 54 I HA 0.278 4.446 4.170 -0.002 0.000 0.288 54 I C 1.228 177.236 176.117 -0.183 0.000 1.051 54 I CA -0.442 60.771 61.300 -0.146 0.000 1.375 54 I CB -0.033 37.742 38.000 -0.375 0.000 1.407 54 I HN 0.277 nan 8.210 nan 0.000 0.516 55 G N 4.333 113.025 108.800 -0.179 0.000 2.192 55 G HA2 0.303 4.262 3.960 -0.002 0.000 0.258 55 G HA3 0.303 4.262 3.960 -0.002 0.000 0.258 55 G C 0.981 175.836 174.900 -0.075 0.000 1.185 55 G CA 0.397 45.438 45.100 -0.097 0.000 0.976 55 G HN 1.236 nan 8.290 nan 0.000 0.446 56 G N 1.093 109.938 108.800 0.075 0.000 2.157 56 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.239 56 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.239 56 G C 0.194 175.405 174.900 0.518 0.000 0.982 56 G CA 0.224 45.459 45.100 0.226 0.000 0.650 56 G HN 0.591 nan 8.290 nan 0.000 0.527 65 M N 0.904 120.283 119.600 -0.369 0.000 2.667 65 M HA 0.602 5.081 4.480 -0.002 0.000 0.286 65 M C -1.331 174.931 176.300 -0.064 0.000 1.270 65 M CA -1.189 53.928 55.300 -0.306 0.000 0.826 65 M CB 2.282 34.574 32.600 -0.513 0.000 1.743 65 M HN 0.271 nan 8.290 nan 0.000 0.460 66 V N 2.738 122.647 119.914 -0.008 0.000 2.448 66 V HA 0.487 4.605 4.120 -0.002 0.000 0.295 66 V C -0.975 175.126 176.094 0.012 0.000 1.025 66 V CA -0.622 61.707 62.300 0.048 0.000 0.859 66 V CB 1.672 33.485 31.823 -0.016 0.000 0.988 66 V HN 0.708 nan 8.190 nan 0.000 0.431 67 L N 7.359 128.570 121.223 -0.020 0.000 2.325 67 L HA 0.386 4.725 4.340 -0.002 0.000 0.284 67 L C 0.002 176.776 176.870 -0.161 0.000 1.089 67 L CA -0.001 54.730 54.840 -0.181 0.000 0.836 67 L CB 1.012 42.914 42.059 -0.261 0.000 1.184 67 L HN 0.642 nan 8.230 nan 0.000 0.444 68 M N 8.168 127.672 119.600 -0.161 0.000 2.055 68 M HA 0.361 4.839 4.480 -0.002 0.000 0.347 68 M C -2.310 173.877 176.300 -0.187 0.000 1.123 68 M CA -2.604 52.589 55.300 -0.178 0.000 1.035 68 M CB 0.854 33.383 32.600 -0.118 0.000 1.484 68 M HN 0.099 nan 8.290 nan 0.000 0.428 69 P HA 0.020 nan 4.420 nan 0.000 0.266 69 P C -0.918 176.357 177.300 -0.043 0.000 1.215 69 P CA 0.086 63.039 63.100 -0.245 0.000 0.763 69 P CB 0.340 31.640 31.700 -0.666 0.000 0.806 70 D N 3.398 123.816 120.400 0.030 0.000 2.441 70 D HA 0.235 4.874 4.640 -0.002 0.000 0.221 70 D C 1.326 177.707 176.300 0.135 0.000 1.156 70 D CA -0.551 53.492 54.000 0.072 0.000 0.896 70 D CB 0.384 41.214 40.800 0.051 0.000 1.028 70 D HN 0.273 nan 8.370 nan 0.000 0.509 71 A N 2.925 125.861 122.820 0.192 0.000 2.234 71 A HA -0.148 4.170 4.320 -0.002 0.000 0.216 71 A C 2.081 179.747 177.584 0.135 0.000 1.167 71 A CA 1.528 53.688 52.037 0.206 0.000 0.698 71 A CB -0.431 18.596 19.000 0.046 0.000 0.779 71 A HN 0.576 nan 8.150 nan 0.000 0.475 72 S N -0.386 115.371 115.700 0.096 0.000 2.428 72 S HA -0.129 4.340 4.470 -0.002 0.000 0.230 72 S C 1.741 176.396 174.600 0.090 0.000 1.014 72 S CA 1.535 59.781 58.200 0.077 0.000 0.957 72 S CB -1.186 62.043 63.200 0.048 0.000 0.784 72 S HN 0.802 nan 8.310 nan 0.000 0.499 73 T N -0.081 114.531 114.554 0.097 0.000 3.148 73 T HA 0.476 4.825 4.350 -0.002 0.000 0.253 73 T C 0.609 175.364 174.700 0.091 0.000 1.134 73 T CA 0.171 62.324 62.100 0.088 0.000 1.051 73 T CB -0.569 68.350 68.868 0.085 0.000 0.959 73 T HN 0.549 nan 8.240 nan 0.000 0.525 74 A N 1.621 124.511 122.820 0.117 0.000 2.515 74 A HA 0.544 4.863 4.320 -0.002 0.000 0.263 74 A C 0.081 177.695 177.584 0.051 0.000 1.096 74 A CA -0.421 51.674 52.037 0.096 0.000 0.769 74 A CB -0.247 18.817 19.000 0.108 0.000 1.040 74 A HN 0.516 nan 8.150 nan 0.000 0.505 75 V N 3.371 123.292 119.914 0.012 0.000 2.789 75 V HA 0.431 4.550 4.120 -0.002 0.000 0.311 75 V C -0.143 175.904 176.094 -0.079 0.000 1.073 75 V CA -0.812 61.468 62.300 -0.033 0.000 0.921 75 V CB 1.649 33.453 31.823 -0.031 0.000 1.009 75 V HN 0.762 nan 8.190 nan 0.000 0.426 76 I N 2.539 123.027 120.570 -0.136 0.000 2.441 76 I HA 0.188 4.357 4.170 -0.002 0.000 0.287 76 I C 0.578 176.602 176.117 -0.155 0.000 1.049 76 I CA 0.438 61.641 61.300 -0.161 0.000 1.381 76 I CB 0.668 38.508 38.000 -0.267 0.000 1.409 76 I HN 0.750 nan 8.210 nan 0.000 0.523 77 D N 9.360 129.664 120.400 -0.160 0.000 2.358 77 D HA 0.084 4.723 4.640 -0.002 0.000 0.258 77 D C -1.643 174.478 176.300 -0.299 0.000 1.223 77 D CA -1.145 52.700 54.000 -0.258 0.000 0.886 77 D CB 1.365 41.893 40.800 -0.454 0.000 1.120 77 D HN 0.350 nan 8.370 nan 0.000 0.482 78 P HA -0.013 nan 4.420 nan 0.000 0.245 78 P C 0.531 177.450 177.300 -0.634 0.000 1.212 78 P CA 0.419 63.148 63.100 -0.618 0.000 0.774 78 P CB 0.118 31.324 31.700 -0.824 0.000 0.999 79 F N -1.934 117.966 119.950 -0.083 0.000 2.619 79 F HA 0.249 4.775 4.527 -0.003 0.000 0.281 79 F C 1.302 177.194 175.800 0.154 0.000 1.065 79 F CA -0.624 57.370 58.000 -0.009 0.000 1.304 79 F CB -0.903 38.061 39.000 -0.061 0.000 1.059 79 F HN -0.334 nan 8.300 nan 0.000 0.648 80 F N 1.401 121.483 119.950 0.220 0.000 2.602 80 F HA 0.269 4.795 4.527 -0.002 0.000 0.367 80 F C 1.637 177.496 175.800 0.100 0.000 1.126 80 F CA -0.720 57.362 58.000 0.137 0.000 1.321 80 F CB -0.230 38.838 39.000 0.114 0.000 1.094 80 F HN 0.024 nan 8.300 nan 0.000 0.594 81 A N 1.823 124.794 122.820 0.252 0.000 1.933 81 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 81 A C 0.692 178.373 177.584 0.162 0.000 1.175 81 A CA 1.077 53.211 52.037 0.162 0.000 0.628 81 A CB -0.575 18.487 19.000 0.104 0.000 0.814 81 A HN 0.688 nan 8.150 nan 0.000 0.444 82 D N 0.029 120.548 120.400 0.198 0.000 2.175 82 D HA 0.258 4.896 4.640 -0.002 0.000 0.248 82 D C -0.574 175.891 176.300 0.275 0.000 1.047 82 D CA -0.068 54.077 54.000 0.242 0.000 0.883 82 D CB 1.315 42.329 40.800 0.356 0.000 1.180 82 D HN 0.050 nan 8.370 nan 0.000 0.438 83 S N 1.026 116.850 115.700 0.207 0.000 2.571 83 S HA 0.070 4.539 4.470 -0.002 0.000 0.297 83 S C -0.375 174.350 174.600 0.209 0.000 1.234 83 S CA 0.165 58.466 58.200 0.169 0.000 1.120 83 S CB -0.338 62.931 63.200 0.115 0.000 0.923 83 S HN 0.299 nan 8.310 nan 0.000 0.504 84 T N 6.594 121.271 114.554 0.206 0.000 2.824 84 T HA 0.380 4.729 4.350 -0.002 0.000 0.282 84 T C -0.840 173.924 174.700 0.106 0.000 0.993 84 T CA -0.630 61.612 62.100 0.236 0.000 0.967 84 T CB 1.178 70.305 68.868 0.431 0.000 0.960 84 T HN 0.522 nan 8.240 nan 0.000 0.441 85 L N 4.922 126.203 121.223 0.097 0.000 2.280 85 L HA 0.561 4.899 4.340 -0.002 0.000 0.287 85 L C -0.608 176.303 176.870 0.069 0.000 1.023 85 L CA -0.675 54.190 54.840 0.040 0.000 0.819 85 L CB 0.498 42.579 42.059 0.036 0.000 1.212 85 L HN 0.705 nan 8.230 nan 0.000 0.420 86 I N 6.036 126.623 120.570 0.029 0.000 2.496 86 I HA 0.199 4.368 4.170 -0.002 0.000 0.285 86 I C 0.045 176.201 176.117 0.066 0.000 1.080 86 I CA 0.159 61.479 61.300 0.033 0.000 1.404 86 I CB 0.935 38.905 38.000 -0.049 0.000 1.403 86 I HN 0.463 nan 8.210 nan 0.000 0.539 87 I N 6.446 127.076 120.570 0.100 0.000 2.439 87 I HA 0.342 4.510 4.170 -0.002 0.000 0.285 87 I C 0.084 176.262 176.117 0.100 0.000 1.021 87 I CA -0.731 60.643 61.300 0.123 0.000 1.091 87 I CB 1.703 39.816 38.000 0.188 0.000 1.242 87 I HN 0.541 nan 8.210 nan 0.000 0.439 88 R N 4.064 124.615 120.500 0.085 0.000 2.643 88 R HA 0.415 4.754 4.340 -0.002 0.000 0.270 88 R C -1.064 175.277 176.300 0.068 0.000 1.061 88 R CA 0.262 56.413 56.100 0.083 0.000 1.107 88 R CB 0.633 30.984 30.300 0.085 0.000 0.999 88 R HN 0.673 nan 8.270 nan 0.000 0.460 89 C N 1.897 121.238 119.300 0.069 0.000 2.667 89 C HA 0.507 4.965 4.460 -0.002 0.000 0.323 89 C C -0.987 173.992 174.990 -0.018 0.000 1.214 89 C CA -0.885 58.135 59.018 0.004 0.000 1.721 89 C CB 1.939 29.656 27.740 -0.038 0.000 2.275 89 C HN 0.741 nan 8.230 nan 0.000 0.491 90 D N 1.238 121.598 120.400 -0.067 0.000 2.198 90 D HA 0.404 5.042 4.640 -0.002 0.000 0.247 90 D C -0.591 175.633 176.300 -0.126 0.000 1.010 90 D CA -0.201 53.749 54.000 -0.084 0.000 0.880 90 D CB 1.473 42.227 40.800 -0.076 0.000 1.209 90 D HN 0.238 nan 8.370 nan 0.000 0.451 91 I N 2.612 123.097 120.570 -0.142 0.000 2.322 91 I HA 0.209 4.378 4.170 -0.002 0.000 0.292 91 I C 0.333 176.368 176.117 -0.136 0.000 1.060 91 I CA -0.165 61.024 61.300 -0.185 0.000 1.309 91 I CB -0.090 37.718 38.000 -0.319 0.000 1.415 91 I HN 0.129 nan 8.210 nan 0.000 0.492 92 L N 4.593 125.750 121.223 -0.109 0.000 2.334 92 L HA 0.444 4.783 4.340 -0.002 0.000 0.272 92 L C 0.362 177.184 176.870 -0.080 0.000 1.020 92 L CA -1.063 53.731 54.840 -0.077 0.000 0.812 92 L CB 1.482 43.503 42.059 -0.063 0.000 1.264 92 L HN 0.404 nan 8.230 nan 0.000 0.439 93 E N 4.244 124.420 120.200 -0.040 0.000 2.299 93 E HA 0.135 4.484 4.350 -0.002 0.000 0.272 93 E C -2.307 174.268 176.600 -0.042 0.000 1.043 93 E CA -1.526 54.857 56.400 -0.028 0.000 0.895 93 E CB 0.611 30.316 29.700 0.008 0.000 1.011 93 E HN 0.134 nan 8.360 nan 0.000 0.432 94 P HA 0.097 nan 4.420 nan 0.000 0.275 94 P C 0.774 178.055 177.300 -0.031 0.000 1.227 94 P CA 0.665 63.737 63.100 -0.047 0.000 0.781 94 P CB 1.394 33.059 31.700 -0.059 0.000 0.906 95 G N 3.214 112.000 108.800 -0.025 0.000 4.825 95 G HA2 -0.407 3.551 3.960 -0.002 0.000 0.224 95 G HA3 -0.407 3.551 3.960 -0.002 0.000 0.224 95 G C 1.300 176.190 174.900 -0.016 0.000 1.356 95 G CA 1.143 46.233 45.100 -0.018 0.000 0.966 95 G HN 0.665 nan 8.290 nan 0.000 0.690 96 T N -0.288 114.256 114.554 -0.017 0.000 2.897 96 T HA 0.150 4.499 4.350 -0.002 0.000 0.271 96 T C 1.383 176.072 174.700 -0.018 0.000 1.084 96 T CA 1.583 63.673 62.100 -0.016 0.000 1.123 96 T CB -0.151 68.708 68.868 -0.015 0.000 0.865 96 T HN 1.497 nan 8.240 nan 0.000 0.496 97 L N 0.687 121.897 121.223 -0.023 0.000 3.739 97 L HA -0.214 4.125 4.340 -0.002 0.000 0.442 97 L C 0.984 177.837 176.870 -0.028 0.000 1.241 97 L CA 0.920 55.743 54.840 -0.028 0.000 0.819 97 L CB -2.002 40.042 42.059 -0.025 0.000 1.679 97 L HN 0.491 nan 8.230 nan 0.000 0.889 98 Q N -0.215 119.568 119.800 -0.028 0.000 2.396 98 Q HA 0.598 4.936 4.340 -0.002 0.000 0.220 98 Q C 1.127 177.104 176.000 -0.039 0.000 0.900 98 Q CA 0.589 56.374 55.803 -0.030 0.000 0.925 98 Q CB 0.754 29.475 28.738 -0.029 0.000 1.065 98 Q HN 0.633 nan 8.270 nan 0.000 0.535 99 G N 0.673 109.450 108.800 -0.037 0.000 3.353 99 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.682 99 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.682 99 G C -1.263 173.615 174.900 -0.037 0.000 1.192 99 G CA -1.065 44.007 45.100 -0.046 0.000 1.111 99 G HN 0.141 nan 8.290 nan 0.000 0.493 100 Y N 2.292 122.459 120.300 -0.221 0.000 2.916 100 Y HA 0.055 4.604 4.550 -0.002 0.000 0.344 100 Y C 1.803 177.554 175.900 -0.248 0.000 1.282 100 Y CA 0.875 58.806 58.100 -0.281 0.000 1.604 100 Y CB 0.565 38.749 38.460 -0.461 0.000 1.207 100 Y HN 0.754 nan 8.280 nan 0.000 0.561 101 D N 2.140 122.244 120.400 -0.494 0.000 2.338 101 D HA 0.009 4.648 4.640 -0.002 0.000 0.239 101 D C 1.369 177.427 176.300 -0.403 0.000 1.095 101 D CA 0.510 54.284 54.000 -0.376 0.000 0.888 101 D CB 0.057 40.694 40.800 -0.271 0.000 0.899 101 D HN 0.528 nan 8.370 nan 0.000 0.525 102 R N -0.334 119.806 120.500 -0.601 0.000 2.487 102 R HA 0.081 4.420 4.340 -0.002 0.000 0.272 102 R C -0.370 175.839 176.300 -0.151 0.000 0.928 102 R CA -0.279 55.572 56.100 -0.415 0.000 1.077 102 R CB 0.500 30.356 30.300 -0.740 0.000 1.265 102 R HN 0.042 nan 8.270 nan 0.000 0.537 103 D N 1.382 121.678 120.400 -0.173 0.000 2.338 103 D HA 0.033 4.671 4.640 -0.002 0.000 0.255 103 D C -1.452 174.809 176.300 -0.065 0.000 1.237 103 D CA -2.264 51.711 54.000 -0.042 0.000 0.883 103 D CB 1.492 42.227 40.800 -0.109 0.000 1.087 103 D HN -0.029 nan 8.370 nan 0.000 0.485 104 P HA -0.189 nan 4.420 nan 0.000 0.218 104 P C 1.388 178.482 177.300 -0.343 0.000 1.148 104 P CA 0.880 63.923 63.100 -0.094 0.000 0.822 104 P CB 0.396 32.149 31.700 0.088 0.000 0.784 105 R N 0.141 120.296 120.500 -0.574 0.000 2.066 105 R HA -0.047 4.291 4.340 -0.002 0.000 0.232 105 R C 2.539 178.679 176.300 -0.267 0.000 1.131 105 R CA 1.792 57.493 56.100 -0.666 0.000 0.955 105 R CB -0.573 29.391 30.300 -0.560 0.000 0.851 105 R HN 0.053 nan 8.270 nan 0.000 0.432 106 S N 0.829 116.407 115.700 -0.203 0.000 2.359 106 S HA -0.184 4.284 4.470 -0.002 0.000 0.223 106 S C 1.890 176.391 174.600 -0.165 0.000 1.039 106 S CA 1.647 59.758 58.200 -0.149 0.000 1.042 106 S CB -0.330 62.786 63.200 -0.140 0.000 0.915 106 S HN 0.307 nan 8.310 nan 0.000 0.439 107 I N 1.759 122.186 120.570 -0.238 0.000 2.194 107 I HA -0.303 3.866 4.170 -0.002 0.000 0.246 107 I C 2.705 178.691 176.117 -0.218 0.000 1.093 107 I CA 1.273 62.369 61.300 -0.340 0.000 1.355 107 I CB -0.632 37.014 38.000 -0.591 0.000 1.046 107 I HN 0.294 nan 8.210 nan 0.000 0.413 108 A N 0.846 123.603 122.820 -0.104 0.000 1.877 108 A HA -0.207 4.111 4.320 -0.002 0.000 0.216 108 A C 2.346 179.954 177.584 0.039 0.000 1.186 108 A CA 1.536 53.592 52.037 0.032 0.000 0.620 108 A CB -0.433 18.688 19.000 0.201 0.000 0.822 108 A HN 0.321 nan 8.150 nan 0.000 0.443 109 K N -0.504 119.903 120.400 0.010 0.000 2.057 109 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 109 K C 2.282 178.897 176.600 0.024 0.000 1.049 109 K CA 1.473 57.774 56.287 0.023 0.000 0.931 109 K CB -0.236 32.263 32.500 -0.001 0.000 0.714 109 K HN 0.424 nan 8.250 nan 0.000 0.440 110 R N 0.541 121.034 120.500 -0.012 0.000 2.083 110 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 110 R C 2.448 178.788 176.300 0.066 0.000 1.137 110 R CA 1.371 57.474 56.100 0.006 0.000 0.951 110 R CB -0.487 29.778 30.300 -0.058 0.000 0.851 110 R HN 0.194 nan 8.270 nan 0.000 0.434 111 A N 1.366 124.215 122.820 0.049 0.000 1.940 111 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 111 A C 1.923 179.624 177.584 0.196 0.000 1.176 111 A CA 1.460 53.574 52.037 0.129 0.000 0.631 111 A CB -0.328 18.744 19.000 0.120 0.000 0.814 111 A HN 0.347 nan 8.150 nan 0.000 0.446 112 E N -0.288 120.001 120.200 0.148 0.000 2.047 112 E HA -0.169 4.179 4.350 -0.002 0.000 0.191 112 E C 1.450 178.127 176.600 0.127 0.000 0.987 112 E CA 1.152 57.638 56.400 0.143 0.000 0.799 112 E CB -0.228 29.540 29.700 0.113 0.000 0.752 112 E HN 0.541 nan 8.360 nan 0.000 0.449 113 D N 0.269 120.735 120.400 0.110 0.000 2.117 113 D HA -0.176 4.463 4.640 -0.002 0.000 0.197 113 D C 1.753 178.121 176.300 0.113 0.000 0.987 113 D CA 0.884 54.938 54.000 0.091 0.000 0.829 113 D CB -0.453 40.390 40.800 0.072 0.000 0.961 113 D HN 0.190 nan 8.370 nan 0.000 0.460 114 Y N 1.521 121.846 120.300 0.043 0.000 2.193 114 Y HA -0.196 4.353 4.550 -0.002 0.000 0.285 114 Y C 2.217 178.156 175.900 0.066 0.000 1.166 114 Y CA 1.186 59.316 58.100 0.051 0.000 1.181 114 Y CB -0.304 38.190 38.460 0.057 0.000 0.976 114 Y HN -0.046 nan 8.280 nan 0.000 0.520 115 L N 0.051 121.366 121.223 0.153 0.000 2.042 115 L HA -0.270 4.068 4.340 -0.002 0.000 0.210 115 L C 2.462 179.326 176.870 -0.011 0.000 1.076 115 L CA 1.866 56.758 54.840 0.085 0.000 0.749 115 L CB -0.430 41.723 42.059 0.157 0.000 0.893 115 L HN 0.309 nan 8.230 nan 0.000 0.432 116 R N -0.511 119.992 120.500 0.005 0.000 2.073 116 R HA -0.147 4.191 4.340 -0.002 0.000 0.234 116 R C 2.272 178.539 176.300 -0.054 0.000 1.134 116 R CA 1.411 57.504 56.100 -0.011 0.000 0.952 116 R CB -0.439 29.866 30.300 0.010 0.000 0.850 116 R HN 0.448 nan 8.270 nan 0.000 0.433 117 A N 0.704 123.470 122.820 -0.091 0.000 2.019 117 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 117 A C 2.139 179.614 177.584 -0.182 0.000 1.164 117 A CA 1.995 53.957 52.037 -0.124 0.000 0.644 117 A CB -0.742 18.178 19.000 -0.133 0.000 0.805 117 A HN 0.538 nan 8.150 nan 0.000 0.449 118 T N -4.212 110.180 114.554 -0.271 0.000 3.088 118 T HA 0.330 4.678 4.350 -0.002 0.000 0.259 118 T C 1.579 176.225 174.700 -0.091 0.000 1.122 118 T CA 1.121 63.090 62.100 -0.218 0.000 1.095 118 T CB -0.331 68.383 68.868 -0.257 0.000 0.930 118 T HN 1.642 nan 8.240 nan 0.000 0.508 119 G N 1.504 110.266 108.800 -0.064 0.000 2.186 119 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.266 119 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.266 119 G C 0.807 175.708 174.900 0.002 0.000 0.982 119 G CA 0.575 45.661 45.100 -0.023 0.000 0.670 119 G HN 0.619 nan 8.290 nan 0.000 0.533 120 I N 0.247 120.826 120.570 0.014 0.000 2.394 120 I HA 0.271 4.440 4.170 -0.002 0.000 0.251 120 I C 1.567 177.717 176.117 0.054 0.000 1.136 120 I CA 1.444 62.776 61.300 0.053 0.000 1.425 120 I CB -0.247 37.808 38.000 0.092 0.000 1.079 120 I HN 0.637 nan 8.210 nan 0.000 0.425 121 A N -0.031 122.812 122.820 0.038 0.000 2.586 121 A HA 0.305 4.624 4.320 -0.002 0.000 0.290 121 A C -0.374 177.218 177.584 0.013 0.000 1.086 121 A CA -0.597 51.452 52.037 0.019 0.000 0.665 121 A CB 0.584 19.588 19.000 0.007 0.000 1.279 121 A HN 0.106 nan 8.150 nan 0.000 0.423 122 D N -0.006 120.396 120.400 0.002 0.000 2.216 122 D HA 0.072 4.710 4.640 -0.002 0.000 0.208 122 D C 0.681 176.991 176.300 0.016 0.000 0.960 122 D CA 1.815 55.819 54.000 0.008 0.000 0.861 122 D CB 0.066 40.869 40.800 0.004 0.000 0.985 122 D HN 0.746 nan 8.370 nan 0.000 0.493 123 T N -0.830 113.724 114.554 -0.001 0.000 2.893 123 T HA 0.535 4.883 4.350 -0.002 0.000 0.293 123 T C -0.406 174.279 174.700 -0.025 0.000 1.027 123 T CA -0.972 61.132 62.100 0.007 0.000 0.988 123 T CB 2.601 71.474 68.868 0.007 0.000 1.043 123 T HN -0.120 nan 8.240 nan 0.000 0.461 124 V N 2.269 122.200 119.914 0.028 0.000 2.394 124 V HA 0.587 4.706 4.120 -0.002 0.000 0.282 124 V C -0.598 175.505 176.094 0.014 0.000 1.031 124 V CA -0.927 61.376 62.300 0.005 0.000 0.881 124 V CB 0.727 32.663 31.823 0.188 0.000 0.982 124 V HN 0.743 nan 8.190 nan 0.000 0.451 125 L N 5.515 126.635 121.223 -0.171 0.000 2.287 125 L HA 0.608 4.947 4.340 -0.002 0.000 0.287 125 L C -0.598 176.113 176.870 -0.265 0.000 1.022 125 L CA 0.016 54.773 54.840 -0.139 0.000 0.814 125 L CB 0.968 42.846 42.059 -0.303 0.000 1.217 125 L HN 0.499 nan 8.230 nan 0.000 0.420 126 F N 1.320 121.170 119.950 -0.167 0.000 2.469 126 F HA 0.696 5.221 4.527 -0.002 0.000 0.332 126 F C 0.854 176.571 175.800 -0.139 0.000 1.103 126 F CA -0.574 57.263 58.000 -0.271 0.000 0.979 126 F CB 2.256 40.890 39.000 -0.610 0.000 1.137 126 F HN 0.453 nan 8.300 nan 0.000 0.463 127 G N 4.023 112.861 108.800 0.064 0.000 3.712 127 G HA2 0.479 4.438 3.960 -0.002 0.000 0.327 127 G HA3 0.479 4.438 3.960 -0.002 0.000 0.327 127 G C -3.216 171.778 174.900 0.158 0.000 1.566 127 G CA -1.469 43.705 45.100 0.123 0.000 0.953 127 G HN 0.223 nan 8.290 nan 0.000 0.488 128 P HA 0.238 nan 4.420 nan 0.000 0.276 128 P C -0.250 177.110 177.300 0.099 0.000 1.230 128 P CA -0.049 63.146 63.100 0.160 0.000 0.776 128 P CB 1.247 33.088 31.700 0.234 0.000 0.888 129 E N 3.567 123.832 120.200 0.108 0.000 2.731 129 E HA 0.246 4.595 4.350 -0.002 0.000 0.220 129 E C -2.306 174.315 176.600 0.034 0.000 1.087 129 E CA -1.919 54.514 56.400 0.055 0.000 1.020 129 E CB 0.101 29.821 29.700 0.033 0.000 1.339 129 E HN 0.397 nan 8.360 nan 0.000 0.444 130 P HA 0.031 nan 4.420 nan 0.000 0.276 130 P C -0.548 176.905 177.300 0.256 0.000 1.235 130 P CA 0.093 63.243 63.100 0.083 0.000 0.772 130 P CB 0.806 32.453 31.700 -0.089 0.000 0.871 131 E N 2.228 122.585 120.200 0.261 0.000 2.212 131 E HA 0.651 5.000 4.350 -0.002 0.000 0.270 131 E C -0.572 176.174 176.600 0.244 0.000 0.956 131 E CA -0.634 55.860 56.400 0.156 0.000 0.825 131 E CB 1.057 30.742 29.700 -0.024 0.000 1.167 131 E HN 0.414 nan 8.360 nan 0.000 0.400 132 F N -1.012 118.831 119.950 -0.178 0.000 2.643 132 F HA 0.668 5.193 4.527 -0.002 0.000 0.314 132 F C -1.382 174.096 175.800 -0.537 0.000 1.096 132 F CA -1.364 56.392 58.000 -0.407 0.000 0.953 132 F CB 0.832 39.380 39.000 -0.755 0.000 1.345 132 F HN 0.233 nan 8.300 nan 0.000 0.468 133 F N 1.536 121.314 119.950 -0.286 0.000 2.480 133 F HA 0.670 5.196 4.527 -0.002 0.000 0.329 133 F C -0.760 174.719 175.800 -0.534 0.000 1.091 133 F CA -0.879 56.814 58.000 -0.512 0.000 0.972 133 F CB 2.009 40.547 39.000 -0.770 0.000 1.150 133 F HN 0.390 nan 8.300 nan 0.000 0.467 134 L N 4.849 125.902 121.223 -0.283 0.000 2.384 134 L HA 0.465 4.804 4.340 -0.002 0.000 0.261 134 L C -1.239 175.604 176.870 -0.044 0.000 1.024 134 L CA -0.355 54.397 54.840 -0.147 0.000 0.899 134 L CB -0.419 41.602 42.059 -0.064 0.000 1.243 134 L HN 0.269 nan 8.230 nan 0.000 0.449 135 F N 1.222 121.264 119.950 0.154 0.000 2.411 135 F HA 0.416 4.941 4.527 -0.002 0.000 0.324 135 F C 1.462 177.326 175.800 0.107 0.000 1.086 135 F CA -0.739 57.345 58.000 0.140 0.000 1.028 135 F CB 0.609 39.699 39.000 0.151 0.000 1.284 135 F HN 0.346 nan 8.300 nan 0.000 0.501 136 D N -0.796 119.797 120.400 0.321 0.000 2.324 136 D HA 0.015 4.654 4.640 -0.002 0.000 0.212 136 D C -0.337 176.062 176.300 0.166 0.000 0.984 136 D CA 1.007 55.123 54.000 0.192 0.000 0.885 136 D CB 0.265 41.156 40.800 0.153 0.000 0.996 136 D HN 0.513 nan 8.370 nan 0.000 0.505 137 D N -0.358 120.149 120.400 0.178 0.000 2.970 137 D HA 0.388 5.027 4.640 -0.002 0.000 0.230 137 D C -1.745 174.613 176.300 0.096 0.000 1.276 137 D CA -0.637 53.434 54.000 0.119 0.000 0.910 137 D CB 1.907 42.763 40.800 0.094 0.000 1.590 137 D HN -0.181 nan 8.370 nan 0.000 0.551 138 I N 2.857 123.484 120.570 0.095 0.000 2.468 138 I HA 0.531 4.700 4.170 -0.002 0.000 0.285 138 I C -1.542 174.588 176.117 0.021 0.000 1.039 138 I CA -0.215 61.141 61.300 0.093 0.000 1.074 138 I CB 1.139 39.279 38.000 0.234 0.000 1.228 138 I HN 0.383 nan 8.210 nan 0.000 0.436 139 R N 6.832 127.332 120.500 -0.000 0.000 2.599 139 R HA 0.839 5.178 4.340 -0.002 0.000 0.295 139 R C -1.472 174.755 176.300 -0.121 0.000 0.963 139 R CA -0.469 55.558 56.100 -0.121 0.000 0.883 139 R CB 1.726 32.027 30.300 0.002 0.000 1.171 139 R HN 0.591 nan 8.270 nan 0.000 0.450 140 F N -1.147 118.648 119.950 -0.257 0.000 2.741 140 F HA 0.905 5.431 4.527 -0.003 0.000 0.313 140 F C -0.489 175.004 175.800 -0.512 0.000 1.153 140 F CA -1.224 56.434 58.000 -0.569 0.000 0.931 140 F CB 1.529 40.346 39.000 -0.305 0.000 1.335 140 F HN 0.627 nan 8.300 nan 0.000 0.460 141 G N -0.265 108.406 108.800 -0.215 0.000 2.377 141 G HA2 0.714 4.673 3.960 -0.002 0.000 0.297 141 G HA3 0.714 4.673 3.960 -0.002 0.000 0.297 141 G C -2.533 172.409 174.900 0.069 0.000 1.547 141 G CA -0.272 44.846 45.100 0.030 0.000 0.833 141 G HN 1.587 nan 8.290 nan 0.000 0.583 142 A N -0.174 122.697 122.820 0.084 0.000 2.422 142 A HA 1.001 5.319 4.320 -0.002 0.000 0.302 142 A C -0.144 177.474 177.584 0.058 0.000 1.041 142 A CA 0.152 52.227 52.037 0.064 0.000 0.708 142 A CB 1.872 20.897 19.000 0.041 0.000 1.257 142 A HN 2.286 nan 8.150 nan 0.000 0.414 143 S N 1.554 117.283 115.700 0.049 0.000 2.638 143 S HA 0.489 4.957 4.470 -0.002 0.000 0.274 143 S C 0.835 175.455 174.600 0.033 0.000 1.157 143 S CA -0.018 58.204 58.200 0.037 0.000 0.826 143 S CB 0.816 64.035 63.200 0.031 0.000 1.139 143 S HN 1.307 nan 8.310 nan 0.000 0.474 144 I N 2.197 122.784 120.570 0.029 0.000 2.194 144 I HA -0.155 4.014 4.170 -0.002 0.000 0.246 144 I C 1.982 178.117 176.117 0.030 0.000 1.093 144 I CA 2.339 63.659 61.300 0.033 0.000 1.355 144 I CB -0.229 37.788 38.000 0.028 0.000 1.046 144 I HN 0.826 nan 8.210 nan 0.000 0.413 145 S N -0.316 115.391 115.700 0.012 0.000 2.603 145 S HA 0.418 4.887 4.470 -0.002 0.000 0.220 145 S C 0.631 175.206 174.600 -0.041 0.000 0.967 145 S CA 0.121 58.316 58.200 -0.008 0.000 0.920 145 S CB -0.044 63.145 63.200 -0.019 0.000 0.773 145 S HN 0.742 nan 8.310 nan 0.000 0.529 146 G N 0.113 108.899 108.800 -0.024 0.000 2.356 146 G HA2 0.414 4.372 3.960 -0.002 0.000 0.288 146 G HA3 0.414 4.372 3.960 -0.002 0.000 0.288 146 G C -1.218 173.685 174.900 0.005 0.000 1.302 146 G CA -0.310 44.757 45.100 -0.055 0.000 0.887 146 G HN 1.253 nan 8.290 nan 0.000 0.521 147 S N -0.617 115.088 115.700 0.008 0.000 2.567 147 S HA 0.858 5.326 4.470 -0.002 0.000 0.270 147 S C -1.121 173.550 174.600 0.119 0.000 1.152 147 S CA 0.004 58.245 58.200 0.070 0.000 0.835 147 S CB 2.223 65.436 63.200 0.021 0.000 1.115 147 S HN 2.428 nan 8.310 nan 0.000 0.459 148 H N -0.971 118.085 119.070 -0.023 0.000 3.037 148 H HA 0.815 5.370 4.556 -0.002 0.000 0.336 148 H C -2.098 173.247 175.328 0.028 0.000 1.323 148 H CA -0.881 55.151 56.048 -0.026 0.000 1.159 148 H CB 0.990 30.729 29.762 -0.038 0.000 1.882 148 H HN 1.063 nan 8.280 nan 0.000 0.535 149 V N 0.782 120.658 119.914 -0.063 0.000 2.808 149 V HA 0.799 4.918 4.120 -0.002 0.000 0.308 149 V C -1.332 174.754 176.094 -0.013 0.000 1.099 149 V CA 0.077 62.335 62.300 -0.070 0.000 0.920 149 V CB 1.456 33.235 31.823 -0.074 0.000 1.014 149 V HN 1.328 nan 8.190 nan 0.000 0.425 150 A N 7.320 130.141 122.820 0.002 0.000 2.411 150 A HA 0.826 5.144 4.320 -0.002 0.000 0.285 150 A C -1.049 176.482 177.584 -0.088 0.000 1.129 150 A CA -0.418 51.596 52.037 -0.038 0.000 0.736 150 A CB 0.921 19.943 19.000 0.037 0.000 1.186 150 A HN 0.816 nan 8.150 nan 0.000 0.445 151 I N 1.835 122.283 120.570 -0.204 0.000 2.359 151 I HA 0.460 4.628 4.170 -0.002 0.000 0.294 151 I C -0.759 175.308 176.117 -0.083 0.000 0.987 151 I CA -0.224 60.890 61.300 -0.310 0.000 1.225 151 I CB 1.902 39.572 38.000 -0.551 0.000 1.366 151 I HN 0.602 nan 8.210 nan 0.000 0.466 152 D N 4.207 124.608 120.400 0.001 0.000 2.947 152 D HA 0.458 5.096 4.640 -0.002 0.000 0.224 152 D C -1.760 174.683 176.300 0.238 0.000 1.230 152 D CA -0.274 53.887 54.000 0.269 0.000 0.871 152 D CB 2.176 43.116 40.800 0.233 0.000 1.671 152 D HN 0.482 nan 8.370 nan 0.000 0.507 153 D N 2.108 122.659 120.400 0.251 0.000 2.736 153 D HA 0.209 4.847 4.640 -0.002 0.000 0.223 153 D C 0.584 176.901 176.300 0.028 0.000 1.231 153 D CA -0.624 53.481 54.000 0.175 0.000 0.818 153 D CB 1.591 42.558 40.800 0.277 0.000 1.587 153 D HN 0.227 nan 8.370 nan 0.000 0.463 154 I N 2.041 122.636 120.570 0.042 0.000 2.315 154 I HA -0.140 4.029 4.170 -0.002 0.000 0.251 154 I C 1.317 177.384 176.117 -0.084 0.000 1.125 154 I CA 1.786 63.070 61.300 -0.027 0.000 1.392 154 I CB -0.003 37.958 38.000 -0.064 0.000 1.065 154 I HN 0.535 nan 8.210 nan 0.000 0.424 155 E N 0.280 120.438 120.200 -0.071 0.000 2.489 155 E HA 0.112 4.461 4.350 -0.002 0.000 0.193 155 E C 0.940 177.397 176.600 -0.239 0.000 1.057 155 E CA 0.200 56.550 56.400 -0.082 0.000 0.866 155 E CB -0.183 29.535 29.700 0.030 0.000 0.916 155 E HN 0.571 nan 8.360 nan 0.000 0.500 156 G N 0.657 109.134 108.800 -0.538 0.000 2.354 156 G HA2 0.189 4.148 3.960 -0.002 0.000 0.266 156 G HA3 0.189 4.148 3.960 -0.002 0.000 0.266 156 G C 1.007 175.377 174.900 -0.883 0.000 1.242 156 G CA 0.200 44.528 45.100 -1.287 0.000 0.923 156 G HN 0.162 nan 8.290 nan 0.000 0.476 157 A N 3.040 125.608 122.820 -0.419 0.000 1.997 157 A HA -0.176 4.142 4.320 -0.002 0.000 0.221 157 A C 1.972 179.560 177.584 0.007 0.000 1.172 157 A CA 1.948 53.925 52.037 -0.100 0.000 0.645 157 A CB -0.728 18.308 19.000 0.059 0.000 0.813 157 A HN 1.147 nan 8.150 nan 0.000 0.454 158 W N -0.352 120.983 121.300 0.059 0.000 2.468 158 W HA -0.053 4.606 4.660 -0.002 0.000 0.262 158 W C 0.984 177.531 176.519 0.046 0.000 1.241 158 W CA 0.847 58.218 57.345 0.043 0.000 1.232 158 W CB -1.047 28.431 29.460 0.030 0.000 1.124 158 W HN 0.328 nan 8.180 nan 0.000 0.597 159 N N 0.820 119.446 118.700 -0.124 0.000 2.449 159 N HA -0.094 4.644 4.740 -0.002 0.000 0.191 159 N C 1.828 177.381 175.510 0.071 0.000 1.161 159 N CA 0.802 53.863 53.050 0.018 0.000 0.863 159 N CB -0.060 38.441 38.487 0.023 0.000 0.980 159 N HN 0.269 nan 8.380 nan 0.000 0.458 160 S N -0.318 115.409 115.700 0.044 0.000 2.419 160 S HA -0.192 4.277 4.470 -0.002 0.000 0.235 160 S C 1.888 176.514 174.600 0.044 0.000 1.019 160 S CA 1.425 59.650 58.200 0.041 0.000 0.982 160 S CB -0.369 62.849 63.200 0.030 0.000 0.789 160 S HN 0.365 nan 8.310 nan 0.000 0.490 161 S N 0.122 115.849 115.700 0.046 0.000 2.524 161 S HA 0.148 4.617 4.470 -0.002 0.000 0.216 161 S C 0.613 175.207 174.600 -0.011 0.000 0.987 161 S CA -0.211 58.003 58.200 0.024 0.000 0.909 161 S CB -0.677 62.543 63.200 0.032 0.000 0.781 161 S HN 0.392 nan 8.310 nan 0.000 0.521 162 T N 3.784 118.313 114.554 -0.042 0.000 2.888 162 T HA 0.177 4.525 4.350 -0.002 0.000 0.301 162 T C -0.110 174.436 174.700 -0.256 0.000 1.001 162 T CA 0.064 62.041 62.100 -0.204 0.000 1.147 162 T CB 0.466 69.073 68.868 -0.436 0.000 0.931 162 T HN 0.309 nan 8.240 nan 0.000 0.541 163 K N 2.739 122.997 120.400 -0.236 0.000 2.297 163 K HA 0.168 4.486 4.320 -0.002 0.000 0.286 163 K C -0.293 176.156 176.600 -0.251 0.000 1.053 163 K CA -0.172 56.024 56.287 -0.151 0.000 0.940 163 K CB 0.649 33.101 32.500 -0.080 0.000 1.019 163 K HN 0.634 nan 8.250 nan 0.000 0.475 164 Y N 1.146 121.451 120.300 0.009 0.000 2.445 164 Y HA -0.068 4.481 4.550 -0.002 0.000 0.247 164 Y C 1.314 177.220 175.900 0.009 0.000 1.129 164 Y CA 0.190 58.296 58.100 0.010 0.000 1.251 164 Y CB 0.294 38.759 38.460 0.008 0.000 1.176 164 Y HN 0.905 nan 8.280 nan 0.000 0.522 165 E N -1.893 118.389 120.200 0.136 0.000 4.586 165 E HA -0.309 4.040 4.350 -0.002 0.000 0.271 165 E C 1.554 178.201 176.600 0.077 0.000 0.767 165 E CA 1.535 57.986 56.400 0.086 0.000 1.491 165 E CB -1.802 27.939 29.700 0.068 0.000 1.758 165 E HN 0.412 nan 8.360 nan 0.000 0.398 166 G N 0.693 109.549 108.800 0.094 0.000 2.464 166 G HA2 0.403 4.362 3.960 -0.002 0.000 0.217 166 G HA3 0.403 4.362 3.960 -0.002 0.000 0.217 166 G C 1.012 175.943 174.900 0.052 0.000 1.138 166 G CA 0.487 45.618 45.100 0.053 0.000 0.793 166 G HN 1.346 nan 8.290 nan 0.000 0.539 167 G N -0.951 107.902 108.800 0.088 0.000 2.406 167 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.680 167 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.680 167 G C 0.135 175.102 174.900 0.112 0.000 1.338 167 G CA 0.227 45.376 45.100 0.081 0.000 0.941 167 G HN 0.148 nan 8.290 nan 0.000 0.633 168 N N 0.245 119.015 118.700 0.116 0.000 2.402 168 N HA -0.054 4.685 4.740 -0.002 0.000 0.174 168 N C 1.528 177.054 175.510 0.025 0.000 1.027 168 N CA 1.358 54.504 53.050 0.160 0.000 0.891 168 N CB -0.238 38.360 38.487 0.186 0.000 1.016 168 N HN 0.606 nan 8.380 nan 0.000 0.439 169 K N -1.356 119.042 120.400 -0.002 0.000 3.580 169 K HA -0.218 4.100 4.320 -0.002 0.000 0.288 169 K C 1.095 177.618 176.600 -0.128 0.000 1.160 169 K CA 1.331 57.601 56.287 -0.029 0.000 1.053 169 K CB -2.227 30.271 32.500 -0.002 0.000 1.362 169 K HN 0.422 nan 8.250 nan 0.000 0.436 170 G N 1.181 109.903 108.800 -0.129 0.000 2.230 170 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.270 170 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.270 170 G C 0.035 174.742 174.900 -0.322 0.000 0.987 170 G CA 1.282 46.256 45.100 -0.210 0.000 0.664 170 G HN 0.607 nan 8.290 nan 0.000 0.539 171 H N 0.179 119.239 119.070 -0.016 0.000 2.723 171 H HA 0.601 5.156 4.556 -0.002 0.000 0.294 171 H C 0.672 175.982 175.328 -0.030 0.000 1.079 171 H CA 0.219 56.255 56.048 -0.020 0.000 1.411 171 H CB 0.912 30.662 29.762 -0.021 0.000 1.439 171 H HN 0.483 nan 8.280 nan 0.000 0.474 172 R N 3.729 124.257 120.500 0.047 0.000 2.594 172 R HA 0.233 4.571 4.340 -0.002 0.000 0.265 172 R C -3.011 173.285 176.300 -0.007 0.000 1.070 172 R CA -1.666 54.434 56.100 0.000 0.000 0.909 172 R CB 2.148 32.427 30.300 -0.035 0.000 1.243 172 R HN 0.374 nan 8.270 nan 0.000 0.455 173 P HA 0.109 nan 4.420 nan 0.000 0.271 173 P C 0.036 177.335 177.300 -0.002 0.000 1.233 173 P CA 0.038 63.118 63.100 -0.033 0.000 0.764 173 P CB 1.091 32.739 31.700 -0.086 0.000 0.825 174 G N 2.160 110.969 108.800 0.014 0.000 2.647 174 G HA2 0.166 4.125 3.960 -0.002 0.000 0.271 174 G HA3 0.166 4.125 3.960 -0.002 0.000 0.271 174 G C 1.353 176.291 174.900 0.063 0.000 1.300 174 G CA -0.040 45.082 45.100 0.036 0.000 0.997 174 G HN 0.375 nan 8.290 nan 0.000 0.533 175 V N -1.889 118.077 119.914 0.086 0.000 2.261 175 V HA -0.024 4.094 4.120 -0.002 0.000 0.246 175 V C 1.829 177.982 176.094 0.099 0.000 1.047 175 V CA 2.103 64.471 62.300 0.115 0.000 1.015 175 V CB -0.592 31.299 31.823 0.114 0.000 0.642 175 V HN 0.548 nan 8.190 nan 0.000 0.446 176 K N 0.980 121.420 120.400 0.067 0.000 2.570 176 K HA 0.367 4.685 4.320 -0.002 0.000 0.210 176 K C 1.261 177.894 176.600 0.054 0.000 1.048 176 K CA 0.473 56.795 56.287 0.059 0.000 1.167 176 K CB 0.412 32.929 32.500 0.030 0.000 0.892 176 K HN 0.634 nan 8.250 nan 0.000 0.480 177 G N -0.217 108.615 108.800 0.053 0.000 3.502 177 G HA2 0.020 3.978 3.960 -0.002 0.000 0.267 177 G HA3 0.020 3.978 3.960 -0.002 0.000 0.267 177 G C 0.974 175.874 174.900 0.000 0.000 1.090 177 G CA -0.246 44.875 45.100 0.035 0.000 0.795 177 G HN 0.327 nan 8.290 nan 0.000 0.535 178 G N -0.169 108.631 108.800 -0.001 0.000 2.650 178 G HA2 -0.080 3.878 3.960 -0.002 0.000 0.214 178 G HA3 -0.080 3.878 3.960 -0.002 0.000 0.214 178 G C 0.292 175.116 174.900 -0.126 0.000 1.136 178 G CA -0.158 44.816 45.100 -0.211 0.000 0.789 178 G HN 0.372 nan 8.290 nan 0.000 0.536 179 Y N 1.059 121.320 120.300 -0.064 0.000 2.620 179 Y HA 0.354 4.903 4.550 -0.002 0.000 0.352 179 Y C 0.268 176.182 175.900 0.023 0.000 1.140 179 Y CA -0.907 57.151 58.100 -0.070 0.000 1.529 179 Y CB -0.385 37.932 38.460 -0.238 0.000 1.321 179 Y HN 0.181 nan 8.280 nan 0.000 0.501 180 F N 1.314 121.077 119.950 -0.313 0.000 2.544 180 F HA -0.216 4.309 4.527 -0.002 0.000 0.389 180 F C -1.719 173.986 175.800 -0.159 0.000 0.588 180 F CA -0.394 57.433 58.000 -0.289 0.000 1.461 180 F CB -2.428 36.375 39.000 -0.328 0.000 1.995 180 F HN 0.391 nan 8.300 nan 0.000 0.282 181 P HA 0.391 nan 4.420 nan 0.000 0.269 181 P C 0.063 177.338 177.300 -0.042 0.000 1.209 181 P CA -0.125 62.971 63.100 -0.007 0.000 0.776 181 P CB 0.763 32.451 31.700 -0.019 0.000 0.876 182 V N 0.354 120.240 119.914 -0.047 0.000 3.096 182 V HA 0.250 4.369 4.120 -0.002 0.000 0.306 182 V C -2.241 173.821 176.094 -0.053 0.000 1.088 182 V CA -1.888 60.377 62.300 -0.059 0.000 1.129 182 V CB -1.035 30.751 31.823 -0.061 0.000 1.014 182 V HN 0.433 nan 8.190 nan 0.000 0.486 183 P HA 0.077 nan 4.420 nan 0.000 0.266 183 P C -1.783 175.468 177.300 -0.082 0.000 1.186 183 P CA -0.429 62.643 63.100 -0.046 0.000 0.767 183 P CB -0.129 31.551 31.700 -0.034 0.000 0.820 184 P HA -0.018 nan 4.420 nan 0.000 0.245 184 P C 0.938 178.232 177.300 -0.009 0.000 1.212 184 P CA 0.492 63.558 63.100 -0.057 0.000 0.774 184 P CB 0.138 31.800 31.700 -0.063 0.000 0.999 185 V N 0.764 120.670 119.914 -0.013 0.000 2.407 185 V HA -0.148 3.970 4.120 -0.002 0.000 0.248 185 V C 1.192 177.285 176.094 -0.002 0.000 1.055 185 V CA 1.822 64.132 62.300 0.017 0.000 1.049 185 V CB -1.115 30.707 31.823 -0.001 0.000 0.662 185 V HN 0.204 nan 8.190 nan 0.000 0.455 186 D N -0.197 120.200 120.400 -0.005 0.000 2.411 186 D HA 0.106 4.745 4.640 -0.002 0.000 0.225 186 D C 1.362 177.693 176.300 0.053 0.000 1.156 186 D CA 0.602 54.635 54.000 0.054 0.000 0.874 186 D CB 1.235 42.066 40.800 0.052 0.000 1.034 186 D HN 0.265 nan 8.370 nan 0.000 0.502 187 S N 2.610 118.347 115.700 0.062 0.000 2.481 187 S HA -0.058 4.410 4.470 -0.002 0.000 0.231 187 S C 1.533 176.129 174.600 -0.007 0.000 0.996 187 S CA 0.483 58.697 58.200 0.023 0.000 0.942 187 S CB 0.023 63.234 63.200 0.018 0.000 0.768 187 S HN 0.392 nan 8.310 nan 0.000 0.520 188 A N 0.438 123.247 122.820 -0.020 0.000 2.415 188 A HA 0.401 4.720 4.320 -0.002 0.000 0.248 188 A C 1.805 179.307 177.584 -0.136 0.000 1.299 188 A CA 0.186 52.157 52.037 -0.109 0.000 0.899 188 A CB -0.348 18.553 19.000 -0.166 0.000 0.997 188 A HN 0.461 nan 8.150 nan 0.000 0.506 189 Q N 1.130 120.891 119.800 -0.064 0.000 2.045 189 Q HA -0.217 4.122 4.340 -0.002 0.000 0.206 189 Q C 1.079 177.020 176.000 -0.098 0.000 0.991 189 Q CA 2.528 58.308 55.803 -0.037 0.000 0.851 189 Q CB -0.208 28.538 28.738 0.014 0.000 0.911 189 Q HN 0.583 nan 8.270 nan 0.000 0.418 190 D N -0.495 119.854 120.400 -0.085 0.000 2.144 190 D HA -0.108 4.531 4.640 -0.002 0.000 0.199 190 D C 1.912 178.043 176.300 -0.281 0.000 0.984 190 D CA 1.220 55.168 54.000 -0.086 0.000 0.834 190 D CB -0.107 40.716 40.800 0.038 0.000 0.955 190 D HN 0.408 nan 8.370 nan 0.000 0.465 191 I N 0.615 120.880 120.570 -0.509 0.000 2.202 191 I HA -0.193 3.975 4.170 -0.002 0.000 0.242 191 I C 2.509 178.324 176.117 -0.503 0.000 1.091 191 I CA 0.860 61.652 61.300 -0.848 0.000 1.368 191 I CB -0.176 37.343 38.000 -0.802 0.000 1.058 191 I HN -0.112 nan 8.210 nan 0.000 0.410 192 R N 0.517 120.754 120.500 -0.438 0.000 2.075 192 R HA -0.093 4.246 4.340 -0.002 0.000 0.232 192 R C 2.547 178.475 176.300 -0.619 0.000 1.126 192 R CA 1.589 57.372 56.100 -0.529 0.000 0.963 192 R CB -0.426 29.429 30.300 -0.743 0.000 0.858 192 R HN 0.252 nan 8.270 nan 0.000 0.435 193 S N 0.824 116.197 115.700 -0.545 0.000 2.383 193 S HA -0.150 4.318 4.470 -0.002 0.000 0.229 193 S C 1.748 176.297 174.600 -0.084 0.000 1.030 193 S CA 1.045 59.146 58.200 -0.165 0.000 1.002 193 S CB -0.122 63.094 63.200 0.027 0.000 0.829 193 S HN 0.312 nan 8.310 nan 0.000 0.467 194 E N 0.816 120.954 120.200 -0.103 0.000 2.077 194 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 194 E C 2.022 178.598 176.600 -0.041 0.000 0.989 194 E CA 0.943 57.328 56.400 -0.024 0.000 0.800 194 E CB -0.181 29.545 29.700 0.043 0.000 0.746 194 E HN 0.538 nan 8.360 nan 0.000 0.452 195 M N -0.262 119.264 119.600 -0.123 0.000 2.159 195 M HA -0.208 4.270 4.480 -0.002 0.000 0.263 195 M C 2.627 178.875 176.300 -0.087 0.000 1.063 195 M CA 1.106 56.330 55.300 -0.128 0.000 1.110 195 M CB -0.356 32.115 32.600 -0.215 0.000 1.374 195 M HN 0.221 nan 8.290 nan 0.000 0.411 196 C N 0.426 119.690 119.300 -0.061 0.000 2.432 196 C HA -0.116 4.342 4.460 -0.002 0.000 0.277 196 C C 2.688 177.684 174.990 0.009 0.000 1.249 196 C CA 0.642 59.666 59.018 0.010 0.000 1.725 196 C CB -1.098 26.695 27.740 0.087 0.000 2.028 196 C HN 0.526 nan 8.230 nan 0.000 0.477 197 L N 0.425 121.651 121.223 0.005 0.000 2.017 197 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 197 L C 2.562 179.421 176.870 -0.018 0.000 1.073 197 L CA 1.266 56.107 54.840 0.002 0.000 0.745 197 L CB -0.875 41.189 42.059 0.008 0.000 0.894 197 L HN 0.204 nan 8.230 nan 0.000 0.432 198 V N -0.452 119.445 119.914 -0.028 0.000 2.515 198 V HA -0.275 3.844 4.120 -0.002 0.000 0.250 198 V C 2.481 178.544 176.094 -0.053 0.000 1.058 198 V CA 1.607 63.867 62.300 -0.067 0.000 1.064 198 V CB -0.360 31.425 31.823 -0.063 0.000 0.675 198 V HN 0.385 nan 8.190 nan 0.000 0.461 199 M N -0.691 118.893 119.600 -0.027 0.000 2.117 199 M HA -0.189 4.290 4.480 -0.002 0.000 0.262 199 M C 2.250 178.553 176.300 0.005 0.000 1.065 199 M CA 1.841 57.139 55.300 -0.003 0.000 1.114 199 M CB -0.434 32.173 32.600 0.011 0.000 1.361 199 M HN 0.370 nan 8.290 nan 0.000 0.408 200 E N -0.121 120.079 120.200 0.001 0.000 2.106 200 E HA -0.255 4.094 4.350 -0.002 0.000 0.192 200 E C 1.942 178.535 176.600 -0.012 0.000 0.984 200 E CA 1.000 57.400 56.400 -0.000 0.000 0.806 200 E CB -0.259 29.443 29.700 0.003 0.000 0.750 200 E HN 0.574 nan 8.360 nan 0.000 0.458 201 Q N 0.072 119.855 119.800 -0.028 0.000 2.291 201 Q HA -0.101 4.238 4.340 -0.002 0.000 0.206 201 Q C 1.630 177.601 176.000 -0.048 0.000 0.976 201 Q CA 0.933 56.710 55.803 -0.043 0.000 0.875 201 Q CB 0.132 28.827 28.738 -0.070 0.000 0.927 201 Q HN 0.263 nan 8.270 nan 0.000 0.450 202 M N -1.725 117.852 119.600 -0.038 0.000 2.383 202 M HA 0.188 4.666 4.480 -0.002 0.000 0.247 202 M C 0.617 176.917 176.300 -0.001 0.000 1.117 202 M CA 0.612 55.898 55.300 -0.025 0.000 0.995 202 M CB 1.267 33.860 32.600 -0.011 0.000 1.480 202 M HN 0.356 nan 8.290 nan 0.000 0.485 203 G N 1.172 109.971 108.800 -0.000 0.000 2.134 203 G HA2 -0.177 3.781 3.960 -0.002 0.000 0.209 203 G HA3 -0.177 3.781 3.960 -0.002 0.000 0.209 203 G C -0.441 174.463 174.900 0.006 0.000 0.993 203 G CA -0.473 44.629 45.100 0.004 0.000 0.669 203 G HN 0.283 nan 8.290 nan 0.000 0.519 204 L N 0.106 121.339 121.223 0.016 0.000 2.375 204 L HA 0.776 5.114 4.340 -0.002 0.000 0.268 204 L C 0.551 177.427 176.870 0.009 0.000 1.058 204 L CA -0.992 53.862 54.840 0.024 0.000 0.803 204 L CB 1.997 44.097 42.059 0.067 0.000 1.212 204 L HN -0.033 nan 8.230 nan 0.000 0.451 205 V N 2.462 122.373 119.914 -0.006 0.000 2.334 205 V HA 0.335 4.453 4.120 -0.002 0.000 0.281 205 V C -0.177 175.926 176.094 0.015 0.000 1.016 205 V CA -0.811 61.480 62.300 -0.014 0.000 0.832 205 V CB 1.595 33.381 31.823 -0.062 0.000 0.999 205 V HN 0.428 nan 8.190 nan 0.000 0.439 206 V N 5.134 125.070 119.914 0.037 0.000 2.637 206 V HA 0.183 4.301 4.120 -0.002 0.000 0.296 206 V C 1.076 177.198 176.094 0.046 0.000 1.046 206 V CA 0.206 62.546 62.300 0.067 0.000 1.066 206 V CB 1.190 33.063 31.823 0.083 0.000 0.968 206 V HN 0.964 nan 8.190 nan 0.000 0.483 207 E N 2.633 122.869 120.200 0.060 0.000 2.290 207 E HA 0.479 4.828 4.350 -0.002 0.000 0.199 207 E C 0.339 176.964 176.600 0.042 0.000 0.912 207 E CA 0.706 57.132 56.400 0.043 0.000 0.924 207 E CB 1.007 30.737 29.700 0.049 0.000 0.901 207 E HN 0.791 nan 8.360 nan 0.000 0.487 208 A N 1.019 123.885 122.820 0.076 0.000 2.608 208 A HA 0.507 4.825 4.320 -0.002 0.000 0.292 208 A C -1.825 175.840 177.584 0.135 0.000 1.066 208 A CA -0.898 51.175 52.037 0.059 0.000 0.676 208 A CB 0.962 20.016 19.000 0.091 0.000 1.277 208 A HN 0.321 nan 8.150 nan 0.000 0.413 209 H N -0.437 118.681 119.070 0.080 0.000 2.771 209 H HA 0.890 5.445 4.556 -0.002 0.000 0.361 209 H C -0.888 174.461 175.328 0.035 0.000 1.108 209 H CA -0.336 55.730 56.048 0.031 0.000 1.201 209 H CB 0.985 30.744 29.762 -0.005 0.000 1.681 209 H HN 1.196 nan 8.280 nan 0.000 0.534 210 H N -0.637 118.520 119.070 0.146 0.000 3.014 210 H HA 0.329 4.883 4.556 -0.002 0.000 0.337 210 H C -1.235 174.126 175.328 0.055 0.000 1.320 210 H CA -1.136 54.939 56.048 0.046 0.000 1.128 210 H CB 0.789 30.520 29.762 -0.051 0.000 1.862 210 H HN 0.814 nan 8.280 nan 0.000 0.536 211 H N 1.205 120.314 119.070 0.065 0.000 2.732 211 H HA 0.180 4.734 4.556 -0.002 0.000 0.351 211 H C -0.172 175.229 175.328 0.123 0.000 1.090 211 H CA 0.351 56.395 56.048 -0.007 0.000 1.431 211 H CB 0.960 30.730 29.762 0.014 0.000 1.447 211 H HN 0.696 nan 8.280 nan 0.000 0.582 212 E N 2.447 122.789 120.200 0.236 0.000 2.700 212 E HA 0.077 4.426 4.350 -0.002 0.000 0.253 212 E C 1.374 178.221 176.600 0.411 0.000 1.175 212 E CA -0.708 55.882 56.400 0.316 0.000 1.010 212 E CB 1.283 30.977 29.700 -0.010 0.000 1.284 212 E HN 0.419 nan 8.360 nan 0.000 0.557 213 V N 0.740 120.835 119.914 0.301 0.000 2.407 213 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 213 V C 0.967 177.167 176.094 0.177 0.000 1.055 213 V CA 1.681 64.106 62.300 0.209 0.000 1.049 213 V CB -0.477 31.385 31.823 0.065 0.000 0.662 213 V HN 0.606 nan 8.190 nan 0.000 0.455 214 A N -0.108 122.824 122.820 0.187 0.000 2.425 214 A HA 0.371 4.689 4.320 -0.002 0.000 0.249 214 A C 0.709 178.478 177.584 0.309 0.000 1.084 214 A CA 0.551 52.749 52.037 0.268 0.000 0.781 214 A CB 0.178 19.437 19.000 0.433 0.000 1.019 214 A HN 0.324 nan 8.150 nan 0.000 0.490 215 T N 0.859 115.573 114.554 0.267 0.000 2.640 215 T HA 0.357 4.705 4.350 -0.002 0.000 0.316 215 T C 1.120 175.998 174.700 0.296 0.000 1.036 215 T CA 1.246 63.471 62.100 0.208 0.000 1.009 215 T CB -0.058 68.886 68.868 0.127 0.000 1.017 215 T HN 2.380 nan 8.240 nan 0.000 0.530 216 A N -0.025 122.881 122.820 0.144 0.000 2.822 216 A HA 0.090 4.409 4.320 -0.002 0.000 0.287 216 A C 1.407 179.279 177.584 0.481 0.000 1.479 216 A CA 1.403 53.584 52.037 0.241 0.000 0.779 216 A CB -2.294 16.910 19.000 0.339 0.000 1.022 216 A HN 2.644 nan 8.150 nan 0.000 0.532 217 G N -2.009 106.961 108.800 0.284 0.000 2.204 217 G HA2 -0.160 3.798 3.960 -0.002 0.000 0.244 217 G HA3 -0.160 3.798 3.960 -0.002 0.000 0.244 217 G C -0.178 174.553 174.900 -0.282 0.000 1.062 217 G CA 0.788 45.910 45.100 0.037 0.000 0.798 217 G HN 1.539 nan 8.290 nan 0.000 0.496 218 Q N -0.359 119.180 119.800 -0.434 0.000 2.286 218 Q HA 0.523 4.862 4.340 -0.002 0.000 0.257 218 Q C 0.247 175.690 176.000 -0.927 0.000 0.941 218 Q CA 0.001 55.221 55.803 -0.972 0.000 0.912 218 Q CB 0.386 28.621 28.738 -0.838 0.000 1.192 218 Q HN 0.583 nan 8.270 nan 0.000 0.410 219 N N 1.906 119.934 118.700 -1.119 0.000 2.455 219 N HA 0.388 5.127 4.740 -0.002 0.000 0.278 219 N C -1.873 172.989 175.510 -1.080 0.000 1.291 219 N CA -0.737 51.638 53.050 -1.126 0.000 0.780 219 N CB 1.995 39.701 38.487 -1.301 0.000 1.520 219 N HN 0.455 nan 8.380 nan 0.000 0.486 220 E N 0.766 120.561 120.200 -0.674 0.000 2.291 220 E HA 0.377 4.725 4.350 -0.002 0.000 0.276 220 E C -1.841 174.712 176.600 -0.078 0.000 0.896 220 E CA -0.534 55.675 56.400 -0.318 0.000 0.774 220 E CB 1.580 31.036 29.700 -0.407 0.000 1.227 220 E HN 0.222 nan 8.360 nan 0.000 0.413 221 V N 3.227 123.317 119.914 0.293 0.000 2.328 221 V HA 0.527 4.646 4.120 -0.002 0.000 0.278 221 V C 0.147 176.449 176.094 0.347 0.000 1.021 221 V CA -0.555 61.934 62.300 0.313 0.000 0.838 221 V CB 1.017 33.023 31.823 0.305 0.000 0.999 221 V HN 0.759 nan 8.190 nan 0.000 0.447 222 A N 3.833 126.790 122.820 0.228 0.000 2.366 222 A HA 0.682 5.001 4.320 -0.002 0.000 0.272 222 A C 0.234 177.915 177.584 0.162 0.000 1.135 222 A CA -0.055 52.091 52.037 0.182 0.000 0.804 222 A CB 0.719 19.821 19.000 0.170 0.000 1.064 222 A HN 0.678 nan 8.150 nan 0.000 0.499 223 T N 1.819 116.447 114.554 0.124 0.000 2.886 223 T HA 0.386 4.734 4.350 -0.002 0.000 0.292 223 T C 0.032 174.763 174.700 0.051 0.000 1.012 223 T CA -0.590 61.571 62.100 0.101 0.000 0.982 223 T CB 0.644 69.602 68.868 0.150 0.000 1.018 223 T HN 0.781 nan 8.240 nan 0.000 0.451 224 R N 3.316 123.816 120.500 0.000 0.000 2.585 224 R HA 0.198 4.536 4.340 -0.002 0.000 0.275 224 R C 0.422 176.648 176.300 -0.124 0.000 1.018 224 R CA -0.241 55.809 56.100 -0.084 0.000 1.072 224 R CB 0.088 30.258 30.300 -0.216 0.000 0.953 224 R HN 0.608 nan 8.270 nan 0.000 0.419 225 F N 2.556 122.492 119.950 -0.022 0.000 2.646 225 F HA 0.144 4.669 4.527 -0.003 0.000 0.321 225 F C 0.103 175.897 175.800 -0.010 0.000 1.241 225 F CA -0.347 57.637 58.000 -0.026 0.000 1.365 225 F CB 0.213 39.176 39.000 -0.062 0.000 1.143 225 F HN 0.444 nan 8.300 nan 0.000 0.601 226 N N -1.757 117.124 118.700 0.303 0.000 3.179 226 N HA 0.192 4.930 4.740 -0.002 0.000 0.250 226 N C -1.534 174.121 175.510 0.242 0.000 1.507 226 N CA 0.009 53.181 53.050 0.204 0.000 0.883 226 N CB 1.872 40.401 38.487 0.070 0.000 1.435 226 N HN 0.954 nan 8.380 nan 0.000 0.532 227 T N -0.994 113.662 114.554 0.170 0.000 2.918 227 T HA 0.160 4.508 4.350 -0.002 0.000 0.302 227 T C 1.859 176.653 174.700 0.156 0.000 1.045 227 T CA -0.146 62.048 62.100 0.157 0.000 1.114 227 T CB 0.669 69.607 68.868 0.116 0.000 0.965 227 T HN 0.560 nan 8.240 nan 0.000 0.540 228 M N 1.956 121.674 119.600 0.196 0.000 2.706 228 M HA -0.237 4.242 4.480 -0.002 0.000 0.266 228 M C 2.222 178.578 176.300 0.093 0.000 1.060 228 M CA 2.839 58.187 55.300 0.081 0.000 1.070 228 M CB -1.111 31.558 32.600 0.116 0.000 1.241 228 M HN 0.911 nan 8.290 nan 0.000 0.488 229 T N 0.278 114.914 114.554 0.137 0.000 2.803 229 T HA -0.180 4.168 4.350 -0.002 0.000 0.269 229 T C 1.802 176.605 174.700 0.172 0.000 1.052 229 T CA 1.405 63.621 62.100 0.194 0.000 1.136 229 T CB -0.294 68.682 68.868 0.180 0.000 0.864 229 T HN 0.362 nan 8.240 nan 0.000 0.467 230 K N 0.789 121.264 120.400 0.125 0.000 2.103 230 K HA -0.051 4.267 4.320 -0.002 0.000 0.204 230 K C 2.357 179.010 176.600 0.088 0.000 1.052 230 K CA 1.027 57.376 56.287 0.103 0.000 0.945 230 K CB -0.075 32.472 32.500 0.079 0.000 0.722 230 K HN 0.059 nan 8.250 nan 0.000 0.443 231 K N 0.914 121.370 120.400 0.092 0.000 2.057 231 K HA -0.012 4.307 4.320 -0.002 0.000 0.206 231 K C 1.755 178.424 176.600 0.115 0.000 1.050 231 K CA 1.425 57.770 56.287 0.096 0.000 0.935 231 K CB -0.411 32.140 32.500 0.084 0.000 0.715 231 K HN 0.150 nan 8.250 nan 0.000 0.439 232 A N 1.257 124.133 122.820 0.094 0.000 1.908 232 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 232 A C 1.644 179.008 177.584 -0.367 0.000 1.181 232 A CA 2.140 54.014 52.037 -0.271 0.000 0.627 232 A CB -0.722 17.910 19.000 -0.613 0.000 0.818 232 A HN 0.445 nan 8.150 nan 0.000 0.445 233 D N -0.090 120.268 120.400 -0.071 0.000 2.117 233 D HA -0.139 4.499 4.640 -0.002 0.000 0.197 233 D C 1.777 178.093 176.300 0.028 0.000 0.987 233 D CA 1.374 55.410 54.000 0.060 0.000 0.829 233 D CB -0.558 40.328 40.800 0.144 0.000 0.961 233 D HN 0.654 nan 8.370 nan 0.000 0.460 234 E N 0.179 120.400 120.200 0.035 0.000 2.153 234 E HA -0.128 4.220 4.350 -0.002 0.000 0.194 234 E C 2.057 178.689 176.600 0.054 0.000 0.988 234 E CA 0.298 56.731 56.400 0.054 0.000 0.811 234 E CB 0.117 29.851 29.700 0.057 0.000 0.746 234 E HN 0.226 nan 8.360 nan 0.000 0.466 235 I N 1.399 121.959 120.570 -0.016 0.000 2.252 235 I HA -0.226 3.942 4.170 -0.002 0.000 0.245 235 I C 2.351 178.434 176.117 -0.057 0.000 1.102 235 I CA 1.254 62.509 61.300 -0.075 0.000 1.385 235 I CB -1.008 36.890 38.000 -0.170 0.000 1.064 235 I HN 0.132 nan 8.210 nan 0.000 0.414 236 Q N 0.279 120.037 119.800 -0.069 0.000 2.124 236 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 236 Q C 2.388 178.417 176.000 0.048 0.000 0.977 236 Q CA 1.424 57.215 55.803 -0.020 0.000 0.850 236 Q CB -0.249 28.498 28.738 0.016 0.000 0.901 236 Q HN 0.515 nan 8.270 nan 0.000 0.429 237 I N -0.342 120.273 120.570 0.075 0.000 2.252 237 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 237 I C 2.299 178.513 176.117 0.161 0.000 1.102 237 I CA 0.926 62.303 61.300 0.128 0.000 1.385 237 I CB -0.385 37.673 38.000 0.097 0.000 1.064 237 I HN 0.098 nan 8.210 nan 0.000 0.414 238 Y N 2.256 122.552 120.300 -0.006 0.000 2.053 238 Y HA -0.351 4.198 4.550 -0.003 0.000 0.277 238 Y C 2.547 178.392 175.900 -0.092 0.000 1.159 238 Y CA 1.867 59.944 58.100 -0.039 0.000 1.125 238 Y CB -0.200 38.225 38.460 -0.059 0.000 0.969 238 Y HN -0.039 nan 8.280 nan 0.000 0.492 239 K N -1.210 119.217 120.400 0.045 0.000 2.063 239 K HA -0.271 4.048 4.320 -0.002 0.000 0.208 239 K C 2.028 178.580 176.600 -0.081 0.000 1.048 239 K CA 1.859 58.017 56.287 -0.214 0.000 0.928 239 K CB -0.674 31.584 32.500 -0.403 0.000 0.713 239 K HN 0.452 nan 8.250 nan 0.000 0.442 240 Y N 1.562 121.827 120.300 -0.060 0.000 2.200 240 Y HA -0.224 4.325 4.550 -0.002 0.000 0.290 240 Y C 2.014 177.911 175.900 -0.006 0.000 1.137 240 Y CA 1.008 59.113 58.100 0.009 0.000 1.163 240 Y CB -0.296 38.181 38.460 0.027 0.000 0.988 240 Y HN -0.251 nan 8.280 nan 0.000 0.518 241 V N -1.020 118.881 119.914 -0.023 0.000 2.307 241 V HA -0.290 3.829 4.120 -0.002 0.000 0.245 241 V C 2.398 178.344 176.094 -0.247 0.000 1.045 241 V CA 1.707 63.978 62.300 -0.049 0.000 1.024 241 V CB -0.900 30.924 31.823 0.001 0.000 0.651 241 V HN 0.320 nan 8.190 nan 0.000 0.449 242 V N -0.238 119.439 119.914 -0.395 0.000 2.287 242 V HA -0.345 3.773 4.120 -0.002 0.000 0.248 242 V C 2.256 178.117 176.094 -0.389 0.000 1.053 242 V CA 2.536 64.492 62.300 -0.573 0.000 1.027 242 V CB -0.874 30.431 31.823 -0.864 0.000 0.646 242 V HN 0.670 nan 8.190 nan 0.000 0.447 243 H N -0.318 118.616 119.070 -0.228 0.000 2.319 243 H HA -0.158 4.397 4.556 -0.002 0.000 0.299 243 H C 2.273 177.415 175.328 -0.310 0.000 1.092 243 H CA 1.922 57.851 56.048 -0.198 0.000 1.302 243 H CB 0.017 29.718 29.762 -0.101 0.000 1.373 243 H HN 0.452 nan 8.280 nan 0.000 0.497 244 N N -0.493 117.935 118.700 -0.453 0.000 2.333 244 N HA -0.076 4.662 4.740 -0.002 0.000 0.178 244 N C 1.748 176.919 175.510 -0.566 0.000 1.018 244 N CA 0.494 53.089 53.050 -0.760 0.000 0.882 244 N CB 0.256 37.725 38.487 -1.697 0.000 0.984 244 N HN 0.022 nan 8.380 nan 0.000 0.434 245 V N 0.981 120.687 119.914 -0.347 0.000 2.358 245 V HA -0.169 3.949 4.120 -0.002 0.000 0.246 245 V C 2.287 178.438 176.094 0.096 0.000 1.047 245 V CA 1.797 64.099 62.300 0.003 0.000 1.035 245 V CB -0.918 30.926 31.823 0.035 0.000 0.658 245 V HN 0.330 nan 8.190 nan 0.000 0.452 246 A N -0.818 121.979 122.820 -0.037 0.000 1.892 246 A HA -0.333 3.985 4.320 -0.002 0.000 0.218 246 A C 2.253 179.895 177.584 0.096 0.000 1.188 246 A CA 2.245 54.289 52.037 0.013 0.000 0.631 246 A CB -0.976 18.001 19.000 -0.040 0.000 0.822 246 A HN 0.696 nan 8.150 nan 0.000 0.447 247 H N -0.237 118.808 119.070 -0.042 0.000 2.352 247 H HA -0.074 4.480 4.556 -0.002 0.000 0.299 247 H C 2.291 177.609 175.328 -0.017 0.000 1.097 247 H CA 1.854 57.876 56.048 -0.045 0.000 1.311 247 H CB -0.034 29.653 29.762 -0.125 0.000 1.377 247 H HN 0.463 nan 8.280 nan 0.000 0.504 248 R N -0.585 119.956 120.500 0.068 0.000 2.120 248 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 248 R C 1.964 178.197 176.300 -0.113 0.000 1.123 248 R CA 1.120 57.216 56.100 -0.007 0.000 0.975 248 R CB -0.261 30.059 30.300 0.033 0.000 0.866 248 R HN 0.245 nan 8.270 nan 0.000 0.446 249 F N -0.194 119.716 119.950 -0.066 0.000 2.811 249 F HA 0.142 4.667 4.527 -0.002 0.000 0.301 249 F C 1.635 177.391 175.800 -0.072 0.000 1.151 249 F CA 0.920 58.886 58.000 -0.057 0.000 1.412 249 F CB 0.357 39.330 39.000 -0.044 0.000 1.113 249 F HN 0.239 nan 8.300 nan 0.000 0.579 250 G N 0.012 108.809 108.800 -0.005 0.000 2.159 250 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.256 250 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.256 250 G C 0.624 175.523 174.900 -0.002 0.000 0.977 250 G CA -0.130 44.937 45.100 -0.054 0.000 0.652 250 G HN 0.223 nan 8.290 nan 0.000 0.531 251 K N -0.201 120.226 120.400 0.044 0.000 2.177 251 K HA 0.689 5.008 4.320 -0.002 0.000 0.238 251 K C -0.325 176.316 176.600 0.068 0.000 1.015 251 K CA -0.096 56.233 56.287 0.070 0.000 0.922 251 K CB 1.525 34.068 32.500 0.073 0.000 1.127 251 K HN 0.157 nan 8.250 nan 0.000 0.469 252 T N -0.243 114.378 114.554 0.111 0.000 2.841 252 T HA 0.581 4.930 4.350 -0.002 0.000 0.285 252 T C -1.274 173.477 174.700 0.085 0.000 0.991 252 T CA -0.573 61.605 62.100 0.129 0.000 0.966 252 T CB 0.896 69.873 68.868 0.180 0.000 0.962 252 T HN 0.569 nan 8.240 nan 0.000 0.438 253 A N 3.428 126.287 122.820 0.065 0.000 2.312 253 A HA 0.818 5.137 4.320 -0.002 0.000 0.328 253 A C 0.137 177.736 177.584 0.025 0.000 1.158 253 A CA -0.677 51.342 52.037 -0.030 0.000 0.821 253 A CB 1.559 20.462 19.000 -0.161 0.000 1.170 253 A HN 0.814 nan 8.150 nan 0.000 0.490 254 T N 0.470 114.950 114.554 -0.123 0.000 2.916 254 T HA 0.546 4.894 4.350 -0.002 0.000 0.298 254 T C -0.869 173.745 174.700 -0.144 0.000 1.031 254 T CA -0.274 61.826 62.100 0.000 0.000 0.993 254 T CB 0.296 69.240 68.868 0.126 0.000 1.045 254 T HN 0.358 nan 8.240 nan 0.000 0.454 255 F N 3.749 123.846 119.950 0.246 0.000 2.660 255 F HA 0.347 4.872 4.527 -0.003 0.000 0.302 255 F C 1.240 177.162 175.800 0.203 0.000 1.103 255 F CA -0.593 57.536 58.000 0.214 0.000 1.340 255 F CB -0.055 39.041 39.000 0.160 0.000 1.048 255 F HN 0.509 nan 8.300 nan 0.000 0.551 256 M N -0.131 119.649 119.600 0.301 0.000 2.238 256 M HA 0.298 4.776 4.480 -0.002 0.000 0.347 256 M C -2.011 174.434 176.300 0.241 0.000 1.173 256 M CA -1.495 53.946 55.300 0.235 0.000 1.147 256 M CB 0.682 33.380 32.600 0.165 0.000 1.547 256 M HN -0.234 nan 8.290 nan 0.000 0.455 257 P HA -0.082 nan 4.420 nan 0.000 0.215 257 P C -0.258 177.168 177.300 0.210 0.000 1.153 257 P CA 1.580 64.797 63.100 0.194 0.000 0.853 257 P CB 0.138 31.914 31.700 0.126 0.000 0.788 258 K N -1.009 119.493 120.400 0.171 0.000 2.827 258 K HA 0.220 4.539 4.320 -0.002 0.000 0.186 258 K C -2.234 174.427 176.600 0.102 0.000 1.093 258 K CA -1.938 54.442 56.287 0.154 0.000 0.993 258 K CB 0.426 33.011 32.500 0.142 0.000 1.199 258 K HN -0.089 nan 8.250 nan 0.000 0.598 259 P HA 0.014 nan 4.420 nan 0.000 0.224 259 P C -0.223 177.052 177.300 -0.041 0.000 1.157 259 P CA 0.509 63.606 63.100 -0.006 0.000 0.799 259 P CB 0.488 32.193 31.700 0.008 0.000 0.809 260 M N -0.444 119.134 119.600 -0.036 0.000 2.253 260 M HA 0.333 4.811 4.480 -0.002 0.000 0.314 260 M C -0.623 175.742 176.300 0.108 0.000 1.019 260 M CA -1.145 54.163 55.300 0.012 0.000 0.932 260 M CB 2.461 35.062 32.600 0.001 0.000 1.606 260 M HN -0.258 nan 8.290 nan 0.000 0.430 261 F N 2.390 122.345 119.950 0.008 0.000 2.443 261 F HA 0.536 5.062 4.527 -0.002 0.000 0.353 261 F C 1.073 176.901 175.800 0.047 0.000 1.101 261 F CA 1.390 59.411 58.000 0.035 0.000 1.226 261 F CB 0.816 39.831 39.000 0.026 0.000 1.140 261 F HN 0.825 nan 8.300 nan 0.000 0.557 262 G N 2.951 111.250 108.800 -0.836 0.000 2.176 262 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.232 262 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.232 262 G C -0.608 174.185 174.900 -0.178 0.000 0.986 262 G CA 0.105 44.873 45.100 -0.553 0.000 0.643 262 G HN 0.866 nan 8.290 nan 0.000 0.522 263 D N -0.717 119.632 120.400 -0.085 0.000 2.643 263 D HA 0.302 4.941 4.640 -0.002 0.000 0.283 263 D C -0.189 176.173 176.300 0.103 0.000 1.242 263 D CA -0.611 53.419 54.000 0.051 0.000 0.863 263 D CB 0.518 41.412 40.800 0.157 0.000 1.382 263 D HN 0.040 nan 8.370 nan 0.000 0.444 264 N N -0.552 118.244 118.700 0.160 0.000 2.292 264 N HA 0.217 4.956 4.740 -0.002 0.000 0.242 264 N C -0.059 175.631 175.510 0.300 0.000 1.243 264 N CA 0.666 53.827 53.050 0.185 0.000 0.851 264 N CB 0.433 39.014 38.487 0.158 0.000 1.093 264 N HN 0.365 nan 8.380 nan 0.000 0.450 265 G N 0.257 109.197 108.800 0.233 0.000 2.461 265 G HA2 0.312 4.271 3.960 -0.002 0.000 0.329 265 G HA3 0.312 4.271 3.960 -0.002 0.000 0.329 265 G C -0.978 174.072 174.900 0.250 0.000 1.170 265 G CA -0.448 44.822 45.100 0.284 0.000 0.935 265 G HN 0.464 nan 8.290 nan 0.000 0.492 266 S N -0.336 115.535 115.700 0.286 0.000 2.411 266 S HA 0.584 5.053 4.470 -0.002 0.000 0.294 266 S C 0.602 175.323 174.600 0.203 0.000 1.115 266 S CA -0.380 57.937 58.200 0.194 0.000 1.071 266 S CB 1.022 64.359 63.200 0.228 0.000 0.967 266 S HN 0.905 nan 8.310 nan 0.000 0.488 267 G N 1.989 110.905 108.800 0.193 0.000 2.441 267 G HA2 0.616 4.575 3.960 -0.002 0.000 0.334 267 G HA3 0.616 4.575 3.960 -0.002 0.000 0.334 267 G C -0.757 174.293 174.900 0.251 0.000 1.161 267 G CA -0.703 44.538 45.100 0.235 0.000 0.935 267 G HN 0.623 nan 8.290 nan 0.000 0.488 268 M N 2.423 122.178 119.600 0.257 0.000 2.065 268 M HA 0.278 4.757 4.480 -0.002 0.000 0.308 268 M C -0.769 175.696 176.300 0.275 0.000 0.939 268 M CA -0.480 54.953 55.300 0.222 0.000 0.890 268 M CB 0.036 32.730 32.600 0.157 0.000 1.383 268 M HN 0.664 nan 8.290 nan 0.000 0.381 269 H N 2.207 121.309 119.070 0.052 0.000 2.803 269 H HA 0.160 4.715 4.556 -0.002 0.000 0.330 269 H C -0.386 174.945 175.328 0.004 0.000 1.057 269 H CA -0.612 55.429 56.048 -0.011 0.000 1.458 269 H CB 0.851 30.573 29.762 -0.068 0.000 1.470 269 H HN 0.618 nan 8.280 nan 0.000 0.560 270 C N 5.234 124.585 119.300 0.085 0.000 2.246 270 C HA 0.098 4.557 4.460 -0.002 0.000 0.329 270 C C 0.694 175.653 174.990 -0.051 0.000 1.221 270 C CA -0.722 58.348 59.018 0.088 0.000 1.697 270 C CB -1.115 26.737 27.740 0.187 0.000 2.312 270 C HN 0.766 nan 8.230 nan 0.000 0.509 271 H N 3.720 122.768 119.070 -0.036 0.000 2.767 271 H HA 0.322 4.877 4.556 -0.002 0.000 0.316 271 H C -0.101 175.042 175.328 -0.308 0.000 1.059 271 H CA 0.666 56.644 56.048 -0.117 0.000 1.461 271 H CB 0.721 30.431 29.762 -0.088 0.000 1.475 271 H HN 0.582 nan 8.280 nan 0.000 0.531 272 M N 1.609 121.065 119.600 -0.241 0.000 2.530 272 M HA 0.314 4.793 4.480 -0.002 0.000 0.307 272 M C -0.233 175.741 176.300 -0.543 0.000 1.161 272 M CA -0.504 54.461 55.300 -0.559 0.000 0.903 272 M CB 2.526 34.748 32.600 -0.631 0.000 1.711 272 M HN 0.389 nan 8.290 nan 0.000 0.451 273 S N 1.648 116.854 115.700 -0.823 0.000 2.550 273 S HA 0.752 5.221 4.470 -0.002 0.000 0.270 273 S C -1.847 172.055 174.600 -1.164 0.000 1.145 273 S CA -0.720 56.761 58.200 -1.199 0.000 0.852 273 S CB 1.346 64.092 63.200 -0.756 0.000 1.119 273 S HN 0.672 nan 8.310 nan 0.000 0.465 274 L N 2.544 122.870 121.223 -1.496 0.000 2.334 274 L HA 0.905 5.244 4.340 -0.002 0.000 0.276 274 L C -0.227 176.399 176.870 -0.408 0.000 1.014 274 L CA -0.680 53.722 54.840 -0.730 0.000 0.815 274 L CB 1.832 43.586 42.059 -0.509 0.000 1.268 274 L HN 0.796 nan 8.230 nan 0.000 0.428 275 A N 3.037 125.721 122.820 -0.226 0.000 2.398 275 A HA 0.676 4.995 4.320 -0.002 0.000 0.301 275 A C -1.191 176.354 177.584 -0.065 0.000 1.041 275 A CA -0.625 51.330 52.037 -0.136 0.000 0.711 275 A CB 1.755 20.674 19.000 -0.135 0.000 1.240 275 A HN 0.593 nan 8.150 nan 0.000 0.420 276 K N 1.928 122.303 120.400 -0.040 0.000 2.207 276 K HA 0.425 4.743 4.320 -0.002 0.000 0.255 276 K C -0.082 176.508 176.600 -0.016 0.000 0.941 276 K CA -0.472 55.804 56.287 -0.017 0.000 0.825 276 K CB 0.606 33.105 32.500 -0.002 0.000 1.119 276 K HN 0.610 nan 8.250 nan 0.000 0.430 277 N N 3.034 121.728 118.700 -0.010 0.000 2.745 277 N HA -0.242 4.496 4.740 -0.002 0.000 0.271 277 N C 0.352 175.855 175.510 -0.012 0.000 0.960 277 N CA 1.604 54.649 53.050 -0.008 0.000 0.833 277 N CB -1.199 37.285 38.487 -0.004 0.000 0.919 277 N HN 1.017 nan 8.380 nan 0.000 0.566 278 G N -1.262 107.529 108.800 -0.016 0.000 2.166 278 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.260 278 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.260 278 G C 0.218 175.101 174.900 -0.028 0.000 0.986 278 G CA 1.004 46.093 45.100 -0.018 0.000 0.683 278 G HN 1.003 nan 8.290 nan 0.000 0.527 279 T N -2.408 112.125 114.554 -0.034 0.000 2.861 279 T HA 0.573 4.922 4.350 -0.002 0.000 0.287 279 T C -0.378 174.288 174.700 -0.058 0.000 1.003 279 T CA -0.616 61.460 62.100 -0.039 0.000 0.977 279 T CB 2.052 70.906 68.868 -0.023 0.000 0.996 279 T HN 0.221 nan 8.240 nan 0.000 0.448 280 N N 2.369 121.028 118.700 -0.068 0.000 2.421 280 N HA 0.096 4.835 4.740 -0.002 0.000 0.260 280 N C 0.820 176.312 175.510 -0.030 0.000 1.173 280 N CA -0.867 52.128 53.050 -0.092 0.000 0.960 280 N CB -0.217 38.206 38.487 -0.106 0.000 1.273 280 N HN 0.560 nan 8.380 nan 0.000 0.497 281 L N 2.949 124.164 121.223 -0.014 0.000 2.263 281 L HA -0.122 4.217 4.340 -0.002 0.000 0.216 281 L C 1.393 178.410 176.870 0.246 0.000 1.111 281 L CA 1.172 56.067 54.840 0.093 0.000 0.773 281 L CB -0.589 41.544 42.059 0.124 0.000 0.906 281 L HN 0.506 nan 8.230 nan 0.000 0.439 282 F N -1.602 118.266 119.950 -0.137 0.000 2.512 282 F HA 0.130 4.656 4.527 -0.003 0.000 0.296 282 F C 1.821 177.548 175.800 -0.122 0.000 1.110 282 F CA -0.326 57.583 58.000 -0.152 0.000 1.446 282 F CB -0.752 38.124 39.000 -0.206 0.000 1.092 282 F HN -0.110 nan 8.300 nan 0.000 0.554 283 S N -0.689 115.057 115.700 0.078 0.000 2.603 283 S HA 0.575 5.044 4.470 -0.002 0.000 0.268 283 S C 0.386 174.981 174.600 -0.008 0.000 1.317 283 S CA 0.396 58.601 58.200 0.008 0.000 1.012 283 S CB 0.652 63.845 63.200 -0.012 0.000 0.926 283 S HN 0.533 nan 8.310 nan 0.000 0.539 284 G N 2.827 111.612 108.800 -0.024 0.000 2.367 284 G HA2 0.181 4.139 3.960 -0.002 0.000 0.272 284 G HA3 0.181 4.139 3.960 -0.002 0.000 0.272 284 G C -0.793 174.090 174.900 -0.029 0.000 1.271 284 G CA 0.141 45.226 45.100 -0.026 0.000 0.893 284 G HN 0.637 nan 8.290 nan 0.000 0.485 285 D N 0.356 120.742 120.400 -0.024 0.000 2.173 285 D HA 0.226 4.865 4.640 -0.002 0.000 0.296 285 D C 0.644 176.937 176.300 -0.012 0.000 1.140 285 D CA 0.442 54.432 54.000 -0.016 0.000 0.952 285 D CB -0.549 40.248 40.800 -0.006 0.000 1.021 285 D HN 0.660 nan 8.370 nan 0.000 0.344 286 K N -1.430 118.975 120.400 0.008 0.000 2.238 286 K HA -0.310 4.009 4.320 -0.002 0.000 0.375 286 K C 0.108 176.764 176.600 0.094 0.000 1.602 286 K CA 0.595 56.908 56.287 0.043 0.000 0.888 286 K CB -1.837 30.667 32.500 0.007 0.000 1.136 286 K HN 0.601 nan 8.250 nan 0.000 0.859 287 Y N 1.291 121.600 120.300 0.016 0.000 2.802 287 Y HA 0.119 4.668 4.550 -0.002 0.000 0.333 287 Y C 1.024 176.937 175.900 0.022 0.000 1.244 287 Y CA 1.032 59.159 58.100 0.045 0.000 1.558 287 Y CB -0.433 38.108 38.460 0.136 0.000 1.233 287 Y HN 0.679 nan 8.280 nan 0.000 0.547 288 A N 4.520 127.037 122.820 -0.506 0.000 2.640 288 A HA -0.067 4.251 4.320 -0.002 0.000 0.300 288 A C 1.650 179.098 177.584 -0.226 0.000 1.499 288 A CA 1.558 53.311 52.037 -0.473 0.000 0.759 288 A CB -2.091 16.429 19.000 -0.801 0.000 1.048 288 A HN 2.504 nan 8.150 nan 0.000 0.450 289 G N -2.771 105.950 108.800 -0.132 0.000 2.179 289 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.260 289 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.260 289 G C 0.158 175.015 174.900 -0.071 0.000 0.977 289 G CA 0.447 45.497 45.100 -0.083 0.000 0.641 289 G HN 1.397 nan 8.290 nan 0.000 0.533 290 L N 1.693 122.868 121.223 -0.081 0.000 2.395 290 L HA 0.541 4.879 4.340 -0.002 0.000 0.269 290 L C 1.482 178.290 176.870 -0.103 0.000 1.133 290 L CA -0.057 54.724 54.840 -0.098 0.000 0.812 290 L CB 1.331 43.316 42.059 -0.125 0.000 1.125 290 L HN 0.430 nan 8.230 nan 0.000 0.452 291 S N 0.323 115.946 115.700 -0.129 0.000 2.624 291 S HA 0.065 4.534 4.470 -0.002 0.000 0.263 291 S C 0.750 175.217 174.600 -0.222 0.000 1.287 291 S CA -0.523 57.600 58.200 -0.128 0.000 0.990 291 S CB 1.506 64.656 63.200 -0.083 0.000 0.950 291 S HN 0.661 nan 8.310 nan 0.000 0.561 292 E N 0.356 120.428 120.200 -0.212 0.000 2.204 292 E HA -0.142 4.206 4.350 -0.002 0.000 0.195 292 E C 2.029 178.267 176.600 -0.603 0.000 0.990 292 E CA 1.399 57.563 56.400 -0.394 0.000 0.821 292 E CB -0.362 29.208 29.700 -0.217 0.000 0.750 292 E HN 0.774 nan 8.360 nan 0.000 0.477 293 Q N -0.179 119.460 119.800 -0.268 0.000 2.050 293 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 293 Q C 1.995 177.855 176.000 -0.234 0.000 0.980 293 Q CA 2.185 57.925 55.803 -0.105 0.000 0.840 293 Q CB -0.528 28.220 28.738 0.018 0.000 0.898 293 Q HN 0.331 nan 8.270 nan 0.000 0.424 294 A N -0.265 122.271 122.820 -0.474 0.000 1.877 294 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 294 A C 1.960 179.167 177.584 -0.629 0.000 1.186 294 A CA 1.370 52.845 52.037 -0.936 0.000 0.620 294 A CB -0.764 17.659 19.000 -0.963 0.000 0.822 294 A HN 0.424 nan 8.150 nan 0.000 0.443 295 L N -1.307 119.569 121.223 -0.578 0.000 2.042 295 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 295 L C 2.403 179.004 176.870 -0.449 0.000 1.076 295 L CA 1.669 56.138 54.840 -0.619 0.000 0.749 295 L CB -1.011 40.634 42.059 -0.690 0.000 0.893 295 L HN 0.518 nan 8.230 nan 0.000 0.432 296 Y N -2.665 117.511 120.300 -0.208 0.000 2.293 296 Y HA -0.241 4.308 4.550 -0.002 0.000 0.291 296 Y C 2.467 178.322 175.900 -0.076 0.000 1.137 296 Y CA 0.491 58.519 58.100 -0.120 0.000 1.202 296 Y CB -1.253 37.183 38.460 -0.039 0.000 0.990 296 Y HN 0.168 nan 8.280 nan 0.000 0.537 297 Y N 0.285 120.543 120.300 -0.071 0.000 2.097 297 Y HA -0.259 4.290 4.550 -0.002 0.000 0.282 297 Y C 2.323 178.173 175.900 -0.084 0.000 1.152 297 Y CA 1.629 59.697 58.100 -0.054 0.000 1.136 297 Y CB -0.568 37.811 38.460 -0.135 0.000 0.975 297 Y HN 0.005 nan 8.280 nan 0.000 0.498 298 I N -0.465 120.103 120.570 -0.002 0.000 2.151 298 I HA -0.351 3.817 4.170 -0.002 0.000 0.243 298 I C 2.658 178.726 176.117 -0.081 0.000 1.080 298 I CA 1.588 62.839 61.300 -0.081 0.000 1.339 298 I CB -1.138 36.673 38.000 -0.315 0.000 1.039 298 I HN 0.388 nan 8.210 nan 0.000 0.409 299 G N 0.424 109.163 108.800 -0.102 0.000 2.442 299 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.219 299 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.219 299 G C 1.676 176.542 174.900 -0.058 0.000 1.141 299 G CA 0.948 46.016 45.100 -0.053 0.000 0.763 299 G HN 0.526 nan 8.290 nan 0.000 0.554 300 G N 0.188 108.954 108.800 -0.057 0.000 2.394 300 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.215 300 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.215 300 G C 1.771 176.646 174.900 -0.043 0.000 1.165 300 G CA 1.054 46.123 45.100 -0.051 0.000 0.784 300 G HN 0.308 nan 8.290 nan 0.000 0.535 301 V N 1.323 121.194 119.914 -0.071 0.000 2.255 301 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 301 V C 2.814 178.937 176.094 0.049 0.000 1.051 301 V CA 1.716 64.027 62.300 0.018 0.000 1.018 301 V CB -0.415 31.450 31.823 0.071 0.000 0.641 301 V HN 0.390 nan 8.190 nan 0.000 0.445 302 I N -0.039 120.547 120.570 0.026 0.000 2.163 302 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 302 I C 2.581 178.645 176.117 -0.088 0.000 1.085 302 I CA 1.984 63.290 61.300 0.010 0.000 1.347 302 I CB -0.468 37.546 38.000 0.024 0.000 1.044 302 I HN 0.297 nan 8.210 nan 0.000 0.408 303 K N 0.600 120.889 120.400 -0.185 0.000 2.113 303 K HA -0.203 4.115 4.320 -0.002 0.000 0.208 303 K C 1.755 178.024 176.600 -0.552 0.000 1.047 303 K CA 1.712 57.768 56.287 -0.384 0.000 0.928 303 K CB -0.142 32.045 32.500 -0.521 0.000 0.716 303 K HN 0.440 nan 8.250 nan 0.000 0.446 304 H N -1.133 117.786 119.070 -0.252 0.000 2.542 304 H HA 0.342 4.896 4.556 -0.002 0.000 0.283 304 H C 1.416 176.668 175.328 -0.127 0.000 1.059 304 H CA 0.429 56.279 56.048 -0.330 0.000 1.162 304 H CB 0.537 29.734 29.762 -0.942 0.000 1.539 304 H HN 0.303 nan 8.280 nan 0.000 0.543 305 A N 2.015 124.836 122.820 0.001 0.000 1.896 305 A HA -0.275 4.043 4.320 -0.002 0.000 0.220 305 A C 2.282 179.842 177.584 -0.040 0.000 1.206 305 A CA 1.890 53.926 52.037 -0.002 0.000 0.647 305 A CB -0.329 18.606 19.000 -0.107 0.000 0.828 305 A HN 0.299 nan 8.150 nan 0.000 0.455 306 K N -0.671 119.708 120.400 -0.035 0.000 2.211 306 K HA -0.055 4.263 4.320 -0.002 0.000 0.204 306 K C 2.204 178.851 176.600 0.079 0.000 1.047 306 K CA 1.047 57.334 56.287 0.001 0.000 0.935 306 K CB -0.291 32.206 32.500 -0.005 0.000 0.728 306 K HN 0.508 nan 8.250 nan 0.000 0.452 307 A N 1.260 124.161 122.820 0.135 0.000 1.930 307 A HA -0.049 4.269 4.320 -0.002 0.000 0.215 307 A C 2.055 179.770 177.584 0.217 0.000 1.176 307 A CA 0.816 52.972 52.037 0.198 0.000 0.632 307 A CB -0.370 18.837 19.000 0.346 0.000 0.819 307 A HN 0.131 nan 8.150 nan 0.000 0.445 308 I N 0.293 121.023 120.570 0.266 0.000 2.208 308 I HA -0.315 3.854 4.170 -0.002 0.000 0.245 308 I C 2.135 178.415 176.117 0.273 0.000 1.097 308 I CA 1.622 63.100 61.300 0.298 0.000 1.363 308 I CB -0.601 37.632 38.000 0.388 0.000 1.051 308 I HN 0.423 nan 8.210 nan 0.000 0.413 309 N N 0.854 119.675 118.700 0.203 0.000 2.137 309 N HA -0.195 4.543 4.740 -0.002 0.000 0.190 309 N C 1.895 177.572 175.510 0.279 0.000 1.017 309 N CA 1.197 54.374 53.050 0.212 0.000 0.859 309 N CB -0.217 38.366 38.487 0.160 0.000 1.002 309 N HN 0.366 nan 8.380 nan 0.000 0.428 310 A N 0.218 123.189 122.820 0.250 0.000 2.076 310 A HA -0.073 4.246 4.320 -0.002 0.000 0.220 310 A C 1.882 179.676 177.584 0.350 0.000 1.160 310 A CA 1.135 53.351 52.037 0.297 0.000 0.653 310 A CB -0.269 18.887 19.000 0.259 0.000 0.801 310 A HN 0.230 nan 8.150 nan 0.000 0.455 311 L N -2.624 118.732 121.223 0.222 0.000 2.547 311 L HA 0.228 4.566 4.340 -0.002 0.000 0.218 311 L C 2.607 179.588 176.870 0.184 0.000 1.048 311 L CA 0.733 55.663 54.840 0.150 0.000 0.859 311 L CB -0.109 41.951 42.059 0.000 0.000 1.128 311 L HN 0.244 nan 8.230 nan 0.000 0.483 312 A N -0.049 122.906 122.820 0.224 0.000 2.132 312 A HA 0.068 4.386 4.320 -0.002 0.000 0.213 312 A C 0.404 178.110 177.584 0.204 0.000 1.154 312 A CA 0.702 52.877 52.037 0.231 0.000 0.753 312 A CB -0.320 18.894 19.000 0.356 0.000 0.826 312 A HN 0.476 nan 8.150 nan 0.000 0.469 313 N N -0.452 118.361 118.700 0.188 0.000 2.703 313 N HA 0.204 4.943 4.740 -0.002 0.000 0.283 313 N C -2.580 173.019 175.510 0.149 0.000 1.851 313 N CA -0.781 52.308 53.050 0.065 0.000 0.826 313 N CB 1.598 40.003 38.487 -0.138 0.000 1.239 313 N HN 0.161 nan 8.380 nan 0.000 0.495 314 P HA 0.005 nan 4.420 nan 0.000 0.257 314 P C -0.345 177.075 177.300 0.200 0.000 1.281 314 P CA 0.491 63.742 63.100 0.251 0.000 0.826 314 P CB 0.163 32.035 31.700 0.286 0.000 1.237 315 T N -3.881 110.784 114.554 0.186 0.000 2.885 315 T HA 0.323 4.672 4.350 -0.002 0.000 0.285 315 T C 1.390 176.230 174.700 0.234 0.000 1.019 315 T CA -0.111 62.084 62.100 0.159 0.000 1.010 315 T CB 1.273 70.209 68.868 0.114 0.000 1.022 315 T HN -0.072 nan 8.240 nan 0.000 0.466 316 T N -0.228 114.441 114.554 0.192 0.000 2.759 316 T HA -0.214 4.134 4.350 -0.002 0.000 0.269 316 T C 1.676 176.524 174.700 0.247 0.000 1.042 316 T CA 1.522 63.761 62.100 0.230 0.000 1.140 316 T CB -0.741 68.201 68.868 0.124 0.000 0.864 316 T HN 0.748 nan 8.240 nan 0.000 0.455 317 N N 0.801 119.594 118.700 0.156 0.000 2.364 317 N HA -0.113 4.626 4.740 -0.002 0.000 0.183 317 N C 1.801 177.374 175.510 0.105 0.000 1.022 317 N CA 1.154 54.279 53.050 0.126 0.000 0.883 317 N CB -0.244 38.297 38.487 0.089 0.000 0.965 317 N HN 0.446 nan 8.380 nan 0.000 0.438 318 S N -0.105 115.623 115.700 0.047 0.000 2.383 318 S HA -0.136 4.332 4.470 -0.002 0.000 0.229 318 S C 1.245 175.676 174.600 -0.282 0.000 1.030 318 S CA 1.074 59.180 58.200 -0.157 0.000 1.002 318 S CB -0.344 62.636 63.200 -0.367 0.000 0.829 318 S HN 0.486 nan 8.310 nan 0.000 0.467 319 Y N 1.063 121.420 120.300 0.095 0.000 2.544 319 Y HA 0.140 4.689 4.550 -0.002 0.000 0.286 319 Y C 2.037 177.993 175.900 0.092 0.000 1.141 319 Y CA 0.353 58.502 58.100 0.082 0.000 1.299 319 Y CB -0.103 38.395 38.460 0.064 0.000 1.030 319 Y HN 0.018 nan 8.280 nan 0.000 0.543 320 K N 0.271 120.783 120.400 0.187 0.000 2.283 320 K HA -0.101 4.218 4.320 -0.002 0.000 0.202 320 K C 2.107 178.795 176.600 0.146 0.000 1.048 320 K CA 0.807 57.199 56.287 0.175 0.000 0.948 320 K CB -0.054 32.553 32.500 0.177 0.000 0.742 320 K HN 0.230 nan 8.250 nan 0.000 0.458 321 R N 0.189 120.752 120.500 0.105 0.000 2.066 321 R HA 0.098 4.436 4.340 -0.002 0.000 0.224 321 R C 0.356 176.702 176.300 0.077 0.000 1.122 321 R CA 0.603 56.758 56.100 0.092 0.000 0.974 321 R CB 0.009 30.360 30.300 0.084 0.000 0.871 321 R HN 0.059 nan 8.270 nan 0.000 0.435 322 L N 3.759 125.012 121.223 0.050 0.000 2.511 322 L HA 0.167 4.506 4.340 -0.002 0.000 0.239 322 L C -0.587 176.346 176.870 0.105 0.000 1.400 322 L CA -0.596 54.282 54.840 0.063 0.000 1.226 322 L CB 0.348 42.416 42.059 0.016 0.000 1.475 322 L HN 0.099 nan 8.230 nan 0.000 0.428 323 V N -1.796 118.176 119.914 0.096 0.000 2.715 323 V HA 0.649 4.767 4.120 -0.002 0.000 0.310 323 V C -1.781 174.356 176.094 0.071 0.000 1.054 323 V CA -2.323 60.035 62.300 0.096 0.000 0.928 323 V CB 0.792 32.682 31.823 0.112 0.000 1.007 323 V HN 0.211 nan 8.190 nan 0.000 0.437 330 V N -3.321 116.623 119.914 0.050 0.000 2.878 330 V HA 0.202 4.320 4.120 -0.002 0.000 0.250 330 V C 1.014 177.119 176.094 0.018 0.000 1.075 330 V CA 0.573 62.892 62.300 0.031 0.000 1.096 330 V CB -0.452 31.390 31.823 0.032 0.000 0.724 330 V HN 0.227 nan 8.190 nan 0.000 0.467 331 M N 2.313 121.931 119.600 0.030 0.000 2.292 331 M HA 0.320 4.798 4.480 -0.002 0.000 0.342 331 M C -0.465 175.861 176.300 0.044 0.000 1.538 331 M CA -0.381 54.934 55.300 0.024 0.000 1.163 331 M CB 0.307 32.918 32.600 0.018 0.000 1.823 331 M HN 0.111 nan 8.290 nan 0.000 0.462 332 L N 4.566 125.808 121.223 0.032 0.000 2.505 332 L HA 0.415 4.754 4.340 -0.002 0.000 0.279 332 L C 0.146 177.056 176.870 0.067 0.000 1.211 332 L CA -0.040 54.836 54.840 0.061 0.000 1.059 332 L CB -1.825 40.249 42.059 0.026 0.000 1.340 332 L HN 0.777 nan 8.230 nan 0.000 0.447 333 A N 3.498 126.371 122.820 0.088 0.000 2.547 333 A HA 0.649 4.968 4.320 -0.002 0.000 0.297 333 A C -1.249 176.412 177.584 0.128 0.000 1.056 333 A CA -0.717 51.361 52.037 0.069 0.000 0.688 333 A CB 1.016 20.003 19.000 -0.022 0.000 1.282 333 A HN 0.390 nan 8.150 nan 0.000 0.400 334 Y N 0.116 120.408 120.300 -0.012 0.000 2.376 334 Y HA 0.874 5.423 4.550 -0.003 0.000 0.325 334 Y C 0.245 176.150 175.900 0.007 0.000 1.199 334 Y CA -1.142 56.963 58.100 0.007 0.000 1.206 334 Y CB 1.420 39.884 38.460 0.005 0.000 1.229 334 Y HN 0.969 nan 8.280 nan 0.000 0.480 335 S N 0.502 116.312 115.700 0.182 0.000 2.558 335 S HA 0.602 5.071 4.470 -0.002 0.000 0.277 335 S C -0.150 174.615 174.600 0.274 0.000 1.143 335 S CA -0.161 58.142 58.200 0.172 0.000 0.865 335 S CB 0.893 64.114 63.200 0.034 0.000 1.102 335 S HN 1.286 nan 8.310 nan 0.000 0.454 336 A N 3.095 126.120 122.820 0.342 0.000 2.030 336 A HA 0.265 4.583 4.320 -0.002 0.000 0.215 336 A C 1.821 179.463 177.584 0.098 0.000 1.164 336 A CA 0.675 52.794 52.037 0.137 0.000 0.697 336 A CB -0.245 18.745 19.000 -0.017 0.000 0.827 336 A HN 0.665 nan 8.150 nan 0.000 0.457 337 R N 0.236 120.807 120.500 0.119 0.000 2.041 337 R HA 0.079 4.418 4.340 -0.002 0.000 0.221 337 R C 0.705 177.030 176.300 0.042 0.000 1.196 337 R CA 0.780 56.919 56.100 0.065 0.000 0.969 337 R CB -0.908 29.428 30.300 0.060 0.000 0.858 337 R HN 0.437 nan 8.270 nan 0.000 0.444 338 N N 2.607 121.325 118.700 0.030 0.000 2.383 338 N HA -0.084 4.655 4.740 -0.002 0.000 0.295 338 N C -0.812 174.711 175.510 0.022 0.000 1.281 338 N CA 0.271 53.329 53.050 0.014 0.000 1.048 338 N CB 0.166 38.648 38.487 -0.008 0.000 1.455 338 N HN 0.037 nan 8.380 nan 0.000 0.488 339 R N 2.236 122.748 120.500 0.021 0.000 2.612 339 R HA 0.070 4.409 4.340 -0.002 0.000 0.273 339 R C 0.444 176.754 176.300 0.018 0.000 1.376 339 R CA 0.016 56.130 56.100 0.024 0.000 1.171 339 R CB -0.202 30.110 30.300 0.019 0.000 1.151 339 R HN 0.680 nan 8.270 nan 0.000 0.560 340 S N -0.231 115.482 115.700 0.021 0.000 1.766 340 S HA -0.006 4.462 4.470 -0.002 0.000 0.211 340 S C 0.073 174.689 174.600 0.026 0.000 0.790 340 S CA 0.179 58.391 58.200 0.020 0.000 1.562 340 S CB -0.160 63.047 63.200 0.010 0.000 1.003 340 S HN 0.445 nan 8.310 nan 0.000 0.425 341 A N 2.415 125.251 122.820 0.027 0.000 2.450 341 A HA 0.622 4.941 4.320 -0.002 0.000 0.255 341 A C 1.334 178.954 177.584 0.061 0.000 1.096 341 A CA 0.398 52.459 52.037 0.040 0.000 0.778 341 A CB 0.361 19.381 19.000 0.033 0.000 1.031 341 A HN 1.245 nan 8.150 nan 0.000 0.494 342 S N 2.272 118.030 115.700 0.096 0.000 2.515 342 S HA 0.052 4.520 4.470 -0.002 0.000 0.231 342 S C 0.516 175.178 174.600 0.102 0.000 0.987 342 S CA 0.473 58.755 58.200 0.137 0.000 0.936 342 S CB -0.201 63.185 63.200 0.311 0.000 0.766 342 S HN 0.516 nan 8.310 nan 0.000 0.528 343 I N 2.932 123.569 120.570 0.111 0.000 2.371 343 I HA 0.404 4.573 4.170 -0.002 0.000 0.282 343 I C 0.156 176.336 176.117 0.104 0.000 1.031 343 I CA -0.368 60.990 61.300 0.096 0.000 1.180 343 I CB 0.915 39.006 38.000 0.153 0.000 1.336 343 I HN 0.293 nan 8.210 nan 0.000 0.467 344 R N 6.886 127.419 120.500 0.054 0.000 2.312 344 R HA 0.486 4.825 4.340 -0.002 0.000 0.311 344 R C -0.984 175.365 176.300 0.082 0.000 1.004 344 R CA -0.606 55.538 56.100 0.074 0.000 0.902 344 R CB 1.291 31.618 30.300 0.046 0.000 1.073 344 R HN 0.357 nan 8.270 nan 0.000 0.457 345 I N 6.811 127.453 120.570 0.120 0.000 2.287 345 I HA 0.282 4.451 4.170 -0.002 0.000 0.290 345 I C -2.114 174.035 176.117 0.053 0.000 1.069 345 I CA -3.126 58.226 61.300 0.087 0.000 1.237 345 I CB 0.673 38.738 38.000 0.108 0.000 1.418 345 I HN 0.497 nan 8.210 nan 0.000 0.481 346 P HA 0.044 nan 4.420 nan 0.000 0.268 346 P C -0.010 177.303 177.300 0.022 0.000 1.204 346 P CA -0.187 62.957 63.100 0.074 0.000 0.768 346 P CB 0.583 32.372 31.700 0.149 0.000 0.842 347 V N 5.157 125.078 119.914 0.010 0.000 2.341 347 V HA -0.039 4.079 4.120 -0.002 0.000 0.248 347 V C 1.738 177.825 176.094 -0.012 0.000 1.107 347 V CA 0.425 62.714 62.300 -0.018 0.000 1.069 347 V CB 0.248 32.061 31.823 -0.017 0.000 1.177 347 V HN 0.480 nan 8.190 nan 0.000 0.492 348 V N 5.135 125.036 119.914 -0.022 0.000 2.379 348 V HA -0.109 4.009 4.120 -0.002 0.000 0.245 348 V C 2.149 178.227 176.094 -0.026 0.000 1.044 348 V CA 2.509 64.794 62.300 -0.025 0.000 1.036 348 V CB 0.102 31.903 31.823 -0.037 0.000 0.664 348 V HN 1.196 nan 8.190 nan 0.000 0.453 349 A N -1.190 121.611 122.820 -0.031 0.000 2.617 349 A HA -0.332 3.986 4.320 -0.002 0.000 0.236 349 A C 1.525 179.094 177.584 -0.026 0.000 0.514 349 A CA 1.769 53.789 52.037 -0.029 0.000 1.126 349 A CB -2.231 16.756 19.000 -0.021 0.000 1.393 349 A HN 0.770 nan 8.150 nan 0.000 0.693 350 S N 0.186 115.871 115.700 -0.025 0.000 2.680 350 S HA 0.323 4.792 4.470 -0.002 0.000 0.249 350 S C -0.068 174.514 174.600 -0.030 0.000 1.358 350 S CA 0.049 58.235 58.200 -0.024 0.000 0.963 350 S CB 0.102 63.288 63.200 -0.023 0.000 0.984 350 S HN 0.644 nan 8.310 nan 0.000 0.584 351 P HA 0.101 nan 4.420 nan 0.000 0.214 351 P C -0.237 177.041 177.300 -0.037 0.000 1.163 351 P CA 1.372 64.454 63.100 -0.031 0.000 0.881 351 P CB 0.092 31.776 31.700 -0.026 0.000 0.775 352 K N -2.479 117.893 120.400 -0.047 0.000 2.598 352 K HA 0.392 4.710 4.320 -0.002 0.000 0.169 352 K C 0.957 177.503 176.600 -0.089 0.000 1.370 352 K CA 0.420 56.673 56.287 -0.057 0.000 1.121 352 K CB -1.002 31.468 32.500 -0.049 0.000 1.178 352 K HN 0.010 nan 8.250 nan 0.000 0.536 353 A N 1.180 123.946 122.820 -0.091 0.000 2.247 353 A HA 0.065 4.384 4.320 -0.002 0.000 0.205 353 A C 0.650 178.166 177.584 -0.114 0.000 1.261 353 A CA 0.079 52.038 52.037 -0.130 0.000 0.853 353 A CB -0.593 18.346 19.000 -0.103 0.000 0.793 353 A HN 0.246 nan 8.150 nan 0.000 0.487 354 R N 1.454 121.907 120.500 -0.078 0.000 2.538 354 R HA 0.230 4.568 4.340 -0.002 0.000 0.282 354 R C 0.510 176.800 176.300 -0.017 0.000 1.009 354 R CA 0.827 56.904 56.100 -0.038 0.000 1.063 354 R CB 0.047 30.337 30.300 -0.017 0.000 0.945 354 R HN 0.724 nan 8.270 nan 0.000 0.414 355 R N 3.790 124.306 120.500 0.027 0.000 2.733 355 R HA 0.422 4.761 4.340 -0.002 0.000 0.272 355 R C -0.928 175.447 176.300 0.126 0.000 1.029 355 R CA -1.030 55.119 56.100 0.081 0.000 0.888 355 R CB 0.652 30.928 30.300 -0.041 0.000 1.251 355 R HN 0.539 nan 8.270 nan 0.000 0.464 356 I N -1.960 118.701 120.570 0.151 0.000 2.577 356 I HA 0.546 4.714 4.170 -0.002 0.000 0.305 356 I C -0.594 175.532 176.117 0.015 0.000 0.986 356 I CA -0.690 60.649 61.300 0.065 0.000 1.189 356 I CB 1.982 40.004 38.000 0.036 0.000 1.355 356 I HN 0.703 nan 8.210 nan 0.000 0.476 357 E N 4.393 124.563 120.200 -0.050 0.000 2.182 357 E HA 0.391 4.740 4.350 -0.002 0.000 0.258 357 E C -1.608 174.893 176.600 -0.165 0.000 0.879 357 E CA -0.743 55.522 56.400 -0.225 0.000 0.754 357 E CB 2.084 31.546 29.700 -0.397 0.000 1.162 357 E HN 0.623 nan 8.360 nan 0.000 0.419 358 V N 6.465 126.265 119.914 -0.190 0.000 2.372 358 V HA 0.175 4.293 4.120 -0.002 0.000 0.261 358 V C 1.349 177.211 176.094 -0.387 0.000 1.055 358 V CA -0.063 62.071 62.300 -0.277 0.000 0.930 358 V CB 0.810 32.417 31.823 -0.359 0.000 1.031 358 V HN 0.718 nan 8.190 nan 0.000 0.479 359 R N 3.478 123.748 120.500 -0.383 0.000 2.236 359 R HA -0.049 4.290 4.340 -0.002 0.000 0.208 359 R C 1.755 177.764 176.300 -0.485 0.000 1.036 359 R CA 0.984 56.670 56.100 -0.690 0.000 1.001 359 R CB -0.077 29.912 30.300 -0.518 0.000 0.896 359 R HN 0.866 nan 8.270 nan 0.000 0.464 360 F N 0.552 120.401 119.950 -0.168 0.000 2.615 360 F HA 0.309 4.834 4.527 -0.002 0.000 0.297 360 F C -1.773 174.019 175.800 -0.014 0.000 1.124 360 F CA -1.681 56.273 58.000 -0.076 0.000 1.451 360 F CB -1.593 37.395 39.000 -0.020 0.000 1.103 360 F HN -0.218 nan 8.300 nan 0.000 0.569 361 P HA 0.206 nan 4.420 nan 0.000 0.272 361 P C -1.118 176.273 177.300 0.151 0.000 1.240 361 P CA -0.070 63.128 63.100 0.162 0.000 0.791 361 P CB 0.742 32.498 31.700 0.095 0.000 0.978 362 D N -1.621 118.865 120.400 0.143 0.000 2.581 362 D HA 0.340 4.978 4.640 -0.002 0.000 0.232 362 D C -2.473 173.911 176.300 0.138 0.000 1.143 362 D CA -2.139 51.950 54.000 0.148 0.000 0.881 362 D CB 0.027 40.906 40.800 0.132 0.000 1.500 362 D HN -0.019 nan 8.370 nan 0.000 0.458 363 P HA -0.136 nan 4.420 nan 0.000 0.221 363 P C 1.026 178.388 177.300 0.104 0.000 1.141 363 P CA 1.777 64.966 63.100 0.149 0.000 0.794 363 P CB 0.042 31.967 31.700 0.374 0.000 0.764 364 A N -0.691 122.213 122.820 0.140 0.000 2.119 364 A HA 0.211 4.530 4.320 -0.002 0.000 0.217 364 A C 1.308 178.942 177.584 0.084 0.000 1.153 364 A CA 0.604 52.715 52.037 0.123 0.000 0.692 364 A CB -1.102 17.978 19.000 0.133 0.000 0.799 364 A HN 0.251 nan 8.150 nan 0.000 0.458 365 A N 0.777 123.634 122.820 0.060 0.000 2.477 365 A HA 0.324 4.642 4.320 -0.002 0.000 0.246 365 A C 0.442 178.005 177.584 -0.035 0.000 1.078 365 A CA -0.395 51.666 52.037 0.040 0.000 0.770 365 A CB -0.117 18.898 19.000 0.026 0.000 1.011 365 A HN 0.374 nan 8.150 nan 0.000 0.494 366 N N 3.678 122.384 118.700 0.011 0.000 2.416 366 N HA 0.058 4.796 4.740 -0.002 0.000 0.271 366 N C -1.350 174.021 175.510 -0.230 0.000 1.245 366 N CA -1.758 51.279 53.050 -0.021 0.000 0.940 366 N CB 0.943 39.501 38.487 0.119 0.000 1.175 366 N HN 0.354 nan 8.380 nan 0.000 0.483 367 P HA -0.161 nan 4.420 nan 0.000 0.218 367 P C 0.686 177.331 177.300 -1.092 0.000 1.148 367 P CA 1.375 63.849 63.100 -1.044 0.000 0.822 367 P CB 0.100 31.230 31.700 -0.949 0.000 0.784 368 Y N 0.443 120.521 120.300 -0.370 0.000 2.092 368 Y HA -0.117 4.432 4.550 -0.002 0.000 0.282 368 Y C 2.855 178.663 175.900 -0.153 0.000 1.126 368 Y CA 1.125 59.100 58.100 -0.208 0.000 1.111 368 Y CB -1.696 36.706 38.460 -0.097 0.000 0.987 368 Y HN -0.245 nan 8.280 nan 0.000 0.489 369 L N -1.189 120.084 121.223 0.083 0.000 2.079 369 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 369 L C 2.690 179.628 176.870 0.113 0.000 1.081 369 L CA 1.297 56.212 54.840 0.124 0.000 0.752 369 L CB -0.865 41.259 42.059 0.108 0.000 0.896 369 L HN 0.462 nan 8.230 nan 0.000 0.433 370 C N 0.088 119.369 119.300 -0.033 0.000 2.432 370 C HA -0.187 4.271 4.460 -0.002 0.000 0.277 370 C C 2.823 177.919 174.990 0.178 0.000 1.249 370 C CA 0.440 59.471 59.018 0.022 0.000 1.725 370 C CB -0.782 26.891 27.740 -0.113 0.000 2.028 370 C HN 0.445 nan 8.230 nan 0.000 0.477 371 F N 1.993 121.892 119.950 -0.086 0.000 2.113 371 F HA 0.093 4.619 4.527 -0.002 0.000 0.297 371 F C 2.691 178.481 175.800 -0.016 0.000 1.103 371 F CA 1.007 58.828 58.000 -0.298 0.000 1.248 371 F CB -1.776 36.668 39.000 -0.927 0.000 0.999 371 F HN 0.304 nan 8.300 nan 0.000 0.475 372 A N 0.465 123.418 122.820 0.221 0.000 1.873 372 A HA -0.171 4.147 4.320 -0.002 0.000 0.218 372 A C 2.522 180.312 177.584 0.344 0.000 1.193 372 A CA 2.569 54.759 52.037 0.255 0.000 0.629 372 A CB -1.388 17.716 19.000 0.173 0.000 0.826 372 A HN 0.311 nan 8.150 nan 0.000 0.447 373 A N -0.836 122.193 122.820 0.347 0.000 1.908 373 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 373 A C 2.041 179.843 177.584 0.363 0.000 1.181 373 A CA 1.748 53.958 52.037 0.288 0.000 0.627 373 A CB -0.538 18.578 19.000 0.193 0.000 0.818 373 A HN 0.403 nan 8.150 nan 0.000 0.445 374 L N -0.455 121.001 121.223 0.389 0.000 2.042 374 L HA -0.150 4.188 4.340 -0.002 0.000 0.210 374 L C 2.499 179.574 176.870 0.342 0.000 1.076 374 L CA 1.465 56.534 54.840 0.383 0.000 0.749 374 L CB -1.325 41.039 42.059 0.508 0.000 0.893 374 L HN 0.461 nan 8.230 nan 0.000 0.432 375 L N -1.141 120.363 121.223 0.467 0.000 1.976 375 L HA -0.237 4.102 4.340 -0.002 0.000 0.209 375 L C 2.593 179.617 176.870 0.257 0.000 1.071 375 L CA 1.419 56.516 54.840 0.429 0.000 0.746 375 L CB -0.172 42.172 42.059 0.476 0.000 0.890 375 L HN 0.231 nan 8.230 nan 0.000 0.432 376 M N -0.177 119.582 119.600 0.264 0.000 2.143 376 M HA -0.220 4.258 4.480 -0.002 0.000 0.258 376 M C 2.426 178.876 176.300 0.249 0.000 1.071 376 M CA 1.968 57.406 55.300 0.229 0.000 1.088 376 M CB -1.787 30.911 32.600 0.162 0.000 1.360 376 M HN 0.382 nan 8.290 nan 0.000 0.404 377 A N 0.227 123.173 122.820 0.210 0.000 1.873 377 A HA 0.024 4.343 4.320 -0.002 0.000 0.215 377 A C 2.505 179.964 177.584 -0.209 0.000 1.186 377 A CA 1.964 53.895 52.037 -0.176 0.000 0.616 377 A CB -1.454 17.443 19.000 -0.173 0.000 0.823 377 A HN 0.509 nan 8.150 nan 0.000 0.442 378 G N -0.269 108.268 108.800 -0.439 0.000 2.422 378 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.218 378 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.218 378 G C 1.556 176.208 174.900 -0.415 0.000 1.146 378 G CA 1.020 45.465 45.100 -1.092 0.000 0.769 378 G HN 0.417 nan 8.290 nan 0.000 0.547 379 L N 0.222 121.405 121.223 -0.066 0.000 2.005 379 L HA -0.059 4.280 4.340 -0.002 0.000 0.207 379 L C 2.539 179.481 176.870 0.119 0.000 1.072 379 L CA 1.656 56.587 54.840 0.150 0.000 0.744 379 L CB -0.602 41.620 42.059 0.272 0.000 0.895 379 L HN 0.228 nan 8.230 nan 0.000 0.433 380 D N -0.073 120.384 120.400 0.095 0.000 2.239 380 D HA -0.180 4.458 4.640 -0.002 0.000 0.202 380 D C 2.038 178.378 176.300 0.067 0.000 0.993 380 D CA 1.332 55.389 54.000 0.094 0.000 0.874 380 D CB 0.041 40.888 40.800 0.079 0.000 0.922 380 D HN 0.304 nan 8.370 nan 0.000 0.464 381 G N 0.235 109.053 108.800 0.032 0.000 2.434 381 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.214 381 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.214 381 G C 1.700 176.636 174.900 0.059 0.000 1.202 381 G CA 0.668 45.786 45.100 0.030 0.000 0.788 381 G HN 0.333 nan 8.290 nan 0.000 0.539 382 I N 0.419 121.074 120.570 0.142 0.000 2.091 382 I HA -0.231 3.938 4.170 -0.002 0.000 0.239 382 I C 2.835 178.992 176.117 0.066 0.000 1.061 382 I CA 1.511 62.926 61.300 0.191 0.000 1.317 382 I CB -0.185 37.958 38.000 0.238 0.000 1.031 382 I HN 0.099 nan 8.210 nan 0.000 0.401 383 K N 0.417 120.863 120.400 0.076 0.000 2.218 383 K HA -0.172 4.147 4.320 -0.002 0.000 0.205 383 K C 0.585 177.185 176.600 0.001 0.000 1.046 383 K CA 1.181 57.500 56.287 0.053 0.000 0.933 383 K CB -0.128 32.430 32.500 0.097 0.000 0.728 383 K HN 0.453 nan 8.250 nan 0.000 0.454 384 N N 0.259 118.934 118.700 -0.042 0.000 2.365 384 N HA -0.024 4.715 4.740 -0.002 0.000 0.257 384 N C -0.492 174.890 175.510 -0.212 0.000 1.287 384 N CA -0.044 52.956 53.050 -0.084 0.000 0.882 384 N CB 1.092 39.557 38.487 -0.037 0.000 1.250 384 N HN 0.019 nan 8.380 nan 0.000 0.507 385 K N 1.315 121.462 120.400 -0.423 0.000 2.975 385 K HA -0.180 4.139 4.320 -0.002 0.000 0.257 385 K C -0.459 175.707 176.600 -0.723 0.000 1.005 385 K CA 0.315 55.991 56.287 -1.018 0.000 0.738 385 K CB -1.523 30.599 32.500 -0.631 0.000 1.236 385 K HN 0.420 nan 8.250 nan 0.000 0.483 386 I N 2.952 123.335 120.570 -0.312 0.000 2.725 386 I HA -0.077 4.092 4.170 -0.002 0.000 0.296 386 I C 1.156 177.343 176.117 0.117 0.000 1.155 386 I CA 0.187 61.447 61.300 -0.066 0.000 1.450 386 I CB -0.303 37.671 38.000 -0.042 0.000 1.478 386 I HN 0.138 nan 8.210 nan 0.000 0.642 387 H N 9.273 128.412 119.070 0.115 0.000 2.899 387 H HA 0.109 4.663 4.556 -0.002 0.000 0.303 387 H C -1.386 174.025 175.328 0.138 0.000 1.042 387 H CA -1.481 54.735 56.048 0.280 0.000 1.479 387 H CB 1.401 31.318 29.762 0.258 0.000 1.493 387 H HN 0.424 nan 8.280 nan 0.000 0.534 388 P HA -0.075 nan 4.420 nan 0.000 0.213 388 P C 0.741 178.142 177.300 0.168 0.000 1.170 388 P CA 2.041 65.089 63.100 -0.087 0.000 0.898 388 P CB 0.817 32.306 31.700 -0.351 0.000 0.787 389 G N -1.148 107.820 108.800 0.280 0.000 2.152 389 G HA2 0.013 3.971 3.960 -0.002 0.000 0.058 389 G HA3 0.013 3.971 3.960 -0.002 0.000 0.058 389 G C -1.437 173.617 174.900 0.257 0.000 0.966 389 G CA -0.401 44.891 45.100 0.320 0.000 1.149 389 G HN 0.269 nan 8.290 nan 0.000 0.402 390 E N 1.052 121.250 120.200 -0.004 0.000 2.314 390 E HA 0.541 4.889 4.350 -0.002 0.000 0.272 390 E C -2.832 173.404 176.600 -0.607 0.000 0.884 390 E CA -1.531 54.731 56.400 -0.230 0.000 0.753 390 E CB 2.369 31.987 29.700 -0.137 0.000 1.213 390 E HN 0.201 nan 8.360 nan 0.000 0.432 391 P HA 0.143 nan 4.420 nan 0.000 0.270 391 P C -0.272 176.753 177.300 -0.458 0.000 1.242 391 P CA -0.136 62.408 63.100 -0.926 0.000 0.768 391 P CB 0.280 31.282 31.700 -1.164 0.000 0.820 392 M N 3.350 122.748 119.600 -0.336 0.000 2.268 392 M HA 0.125 4.604 4.480 -0.002 0.000 0.349 392 M C 0.378 176.601 176.300 -0.129 0.000 1.485 392 M CA 0.983 56.176 55.300 -0.178 0.000 1.094 392 M CB -0.375 32.154 32.600 -0.118 0.000 1.843 392 M HN 0.361 nan 8.290 nan 0.000 0.460 408 P HA 0.325 nan 4.420 nan 0.000 0.274 408 P C -1.449 175.841 177.300 -0.017 0.000 1.231 408 P CA -0.077 63.013 63.100 -0.016 0.000 0.790 408 P CB 1.166 32.854 31.700 -0.020 0.000 0.951 409 Q N -0.112 119.673 119.800 -0.025 0.000 2.458 409 Q HA 0.450 4.788 4.340 -0.002 0.000 0.282 409 Q C -0.212 175.749 176.000 -0.064 0.000 1.106 409 Q CA -1.364 54.420 55.803 -0.032 0.000 0.814 409 Q CB 2.189 30.919 28.738 -0.013 0.000 1.425 409 Q HN 0.402 nan 8.270 nan 0.000 0.437 410 V N -0.716 119.136 119.914 -0.103 0.000 3.332 410 V HA 0.290 4.409 4.120 -0.002 0.000 0.305 410 V C 0.370 176.436 176.094 -0.046 0.000 1.114 410 V CA -0.558 61.641 62.300 -0.168 0.000 1.194 410 V CB -0.276 31.389 31.823 -0.264 0.000 1.027 410 V HN 0.855 nan 8.190 nan 0.000 0.492 411 A N 2.610 125.424 122.820 -0.009 0.000 2.567 411 A HA 0.436 4.754 4.320 -0.002 0.000 0.240 411 A C 1.470 179.099 177.584 0.075 0.000 1.053 411 A CA 0.344 52.396 52.037 0.025 0.000 0.755 411 A CB -0.272 18.747 19.000 0.031 0.000 0.978 411 A HN 1.798 nan 8.150 nan 0.000 0.507 412 G N 1.060 109.851 108.800 -0.015 0.000 2.920 412 G HA2 0.364 4.323 3.960 -0.002 0.000 0.208 412 G HA3 0.364 4.323 3.960 -0.002 0.000 0.208 412 G C 0.463 175.284 174.900 -0.131 0.000 1.159 412 G CA 0.900 46.009 45.100 0.015 0.000 0.784 412 G HN 1.708 nan 8.290 nan 0.000 0.535 413 S N -1.879 113.503 115.700 -0.530 0.000 2.578 413 S HA 0.285 4.753 4.470 -0.002 0.000 0.272 413 S C 0.261 174.151 174.600 -1.184 0.000 1.145 413 S CA -0.607 57.074 58.200 -0.864 0.000 0.835 413 S CB 1.026 64.026 63.200 -0.333 0.000 1.104 413 S HN 0.085 nan 8.310 nan 0.000 0.458 414 L N 1.539 122.176 121.223 -0.976 0.000 2.079 414 L HA 0.063 4.402 4.340 -0.002 0.000 0.210 414 L C 2.445 179.199 176.870 -0.193 0.000 1.081 414 L CA 2.477 57.088 54.840 -0.381 0.000 0.752 414 L CB -0.800 41.251 42.059 -0.014 0.000 0.896 414 L HN 1.004 nan 8.230 nan 0.000 0.433 415 E N -0.694 119.402 120.200 -0.173 0.000 2.077 415 E HA -0.292 4.056 4.350 -0.002 0.000 0.193 415 E C 2.071 178.619 176.600 -0.087 0.000 0.989 415 E CA 1.376 57.720 56.400 -0.094 0.000 0.800 415 E CB -0.078 29.577 29.700 -0.076 0.000 0.746 415 E HN 0.700 nan 8.360 nan 0.000 0.452 416 E N -0.006 120.113 120.200 -0.134 0.000 2.031 416 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 416 E C 2.002 178.566 176.600 -0.060 0.000 0.994 416 E CA 1.100 57.442 56.400 -0.097 0.000 0.800 416 E CB -0.187 29.440 29.700 -0.122 0.000 0.752 416 E HN 0.305 nan 8.360 nan 0.000 0.447 417 A N 1.175 123.946 122.820 -0.080 0.000 1.917 417 A HA -0.206 4.112 4.320 -0.002 0.000 0.219 417 A C 2.242 179.863 177.584 0.063 0.000 1.182 417 A CA 1.509 53.562 52.037 0.027 0.000 0.633 417 A CB -0.789 18.277 19.000 0.110 0.000 0.819 417 A HN 0.336 nan 8.150 nan 0.000 0.448 418 L N -0.531 120.720 121.223 0.047 0.000 2.056 418 L HA -0.194 4.145 4.340 -0.002 0.000 0.207 418 L C 2.368 179.267 176.870 0.047 0.000 1.078 418 L CA 1.237 56.119 54.840 0.069 0.000 0.749 418 L CB -0.753 41.333 42.059 0.043 0.000 0.901 418 L HN 0.387 nan 8.230 nan 0.000 0.433 419 N N 0.581 119.293 118.700 0.020 0.000 2.069 419 N HA -0.182 4.557 4.740 -0.002 0.000 0.191 419 N C 1.893 177.420 175.510 0.029 0.000 1.031 419 N CA 1.659 54.720 53.050 0.017 0.000 0.852 419 N CB -0.369 38.119 38.487 0.002 0.000 1.018 419 N HN 0.319 nan 8.380 nan 0.000 0.423 420 A N 1.256 124.095 122.820 0.032 0.000 1.883 420 A HA -0.121 4.197 4.320 -0.002 0.000 0.217 420 A C 2.295 179.925 177.584 0.076 0.000 1.186 420 A CA 1.187 53.254 52.037 0.050 0.000 0.624 420 A CB -0.841 18.188 19.000 0.047 0.000 0.822 420 A HN 0.255 nan 8.150 nan 0.000 0.444 421 L N 0.443 121.714 121.223 0.078 0.000 2.017 421 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 421 L C 2.029 178.916 176.870 0.028 0.000 1.073 421 L CA 2.916 57.791 54.840 0.059 0.000 0.745 421 L CB -0.733 41.359 42.059 0.056 0.000 0.894 421 L HN 0.540 nan 8.230 nan 0.000 0.432 422 D N -1.087 119.334 120.400 0.036 0.000 2.158 422 D HA -0.237 4.402 4.640 -0.002 0.000 0.197 422 D C 2.013 178.326 176.300 0.022 0.000 0.995 422 D CA 1.830 55.845 54.000 0.024 0.000 0.846 422 D CB -0.081 40.737 40.800 0.030 0.000 0.941 422 D HN 0.476 nan 8.370 nan 0.000 0.456 423 L N -0.773 120.471 121.223 0.036 0.000 2.298 423 L HA 0.095 4.434 4.340 -0.002 0.000 0.209 423 L C 1.272 178.181 176.870 0.067 0.000 1.084 423 L CA 0.520 55.384 54.840 0.041 0.000 0.816 423 L CB -0.011 42.070 42.059 0.037 0.000 0.967 423 L HN -0.023 nan 8.230 nan 0.000 0.460 424 D N 0.228 120.692 120.400 0.107 0.000 2.538 424 D HA -0.020 4.619 4.640 -0.002 0.000 0.234 424 D C 1.780 178.205 176.300 0.208 0.000 1.191 424 D CA 0.014 54.139 54.000 0.209 0.000 0.828 424 D CB 0.132 41.100 40.800 0.279 0.000 0.981 424 D HN -0.018 nan 8.370 nan 0.000 0.490 425 R N 0.058 120.581 120.500 0.038 0.000 2.159 425 R HA -0.166 4.172 4.340 -0.002 0.000 0.237 425 R C 1.396 177.599 176.300 -0.160 0.000 1.131 425 R CA 1.047 57.081 56.100 -0.110 0.000 0.982 425 R CB 0.268 30.528 30.300 -0.068 0.000 0.868 425 R HN 0.022 nan 8.270 nan 0.000 0.453 426 E N 0.262 120.452 120.200 -0.017 0.000 2.058 426 E HA -0.208 4.140 4.350 -0.002 0.000 0.194 426 E C 1.606 178.176 176.600 -0.050 0.000 0.997 426 E CA 1.821 58.216 56.400 -0.008 0.000 0.801 426 E CB -0.453 29.292 29.700 0.074 0.000 0.746 426 E HN 0.511 nan 8.360 nan 0.000 0.450 427 F N -0.642 119.220 119.950 -0.146 0.000 2.269 427 F HA -0.081 4.445 4.527 -0.002 0.000 0.301 427 F C 1.545 177.211 175.800 -0.223 0.000 1.082 427 F CA 0.606 58.471 58.000 -0.226 0.000 1.360 427 F CB -0.494 38.206 39.000 -0.499 0.000 1.041 427 F HN -0.018 nan 8.300 nan 0.000 0.512 428 L N 1.119 121.678 121.223 -1.106 0.000 2.109 428 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 428 L C 2.193 178.874 176.870 -0.316 0.000 1.086 428 L CA 1.445 55.778 54.840 -0.845 0.000 0.760 428 L CB -1.452 39.885 42.059 -1.204 0.000 0.910 428 L HN 0.258 nan 8.230 nan 0.000 0.437 429 K N 0.071 120.321 120.400 -0.251 0.000 2.439 429 K HA 0.097 4.415 4.320 -0.002 0.000 0.197 429 K C 0.958 177.481 176.600 -0.129 0.000 1.041 429 K CA 0.268 56.483 56.287 -0.121 0.000 0.970 429 K CB -0.143 32.303 32.500 -0.091 0.000 0.773 429 K HN 0.218 nan 8.250 nan 0.000 0.479 430 A N 1.401 124.106 122.820 -0.192 0.000 2.573 430 A HA 0.254 4.572 4.320 -0.002 0.000 0.250 430 A C 1.306 178.629 177.584 -0.435 0.000 1.049 430 A CA 0.822 52.707 52.037 -0.253 0.000 0.767 430 A CB -0.820 17.983 19.000 -0.327 0.000 0.965 430 A HN 0.557 nan 8.150 nan 0.000 0.514 431 G N 1.529 110.282 108.800 -0.078 0.000 2.168 431 G HA2 0.106 4.064 3.960 -0.002 0.000 0.257 431 G HA3 0.106 4.064 3.960 -0.002 0.000 0.257 431 G C 1.683 176.596 174.900 0.021 0.000 0.997 431 G CA 1.109 46.278 45.100 0.116 0.000 0.708 431 G HN 2.855 nan 8.290 nan 0.000 0.520 432 G N -2.696 106.080 108.800 -0.040 0.000 2.179 432 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.260 432 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.260 432 G C 0.588 175.447 174.900 -0.069 0.000 0.977 432 G CA 0.523 45.600 45.100 -0.037 0.000 0.641 432 G HN 1.708 nan 8.290 nan 0.000 0.533 433 V N 1.522 121.376 119.914 -0.099 0.000 2.458 433 V HA 0.438 4.556 4.120 -0.002 0.000 0.287 433 V C 0.890 176.958 176.094 -0.043 0.000 1.009 433 V CA 0.957 63.179 62.300 -0.130 0.000 1.091 433 V CB -1.056 30.693 31.823 -0.124 0.000 0.960 433 V HN 0.812 nan 8.190 nan 0.000 0.476 434 F N 2.943 122.805 119.950 -0.147 0.000 2.130 434 F HA -0.159 4.366 4.527 -0.002 0.000 0.464 434 F C 0.769 176.481 175.800 -0.146 0.000 1.225 434 F CA 0.756 58.661 58.000 -0.159 0.000 1.505 434 F CB -1.308 37.571 39.000 -0.202 0.000 2.379 434 F HN 0.775 nan 8.300 nan 0.000 0.732 435 T N -1.228 113.347 114.554 0.035 0.000 2.847 435 T HA 0.285 4.633 4.350 -0.002 0.000 0.279 435 T C 1.142 175.848 174.700 0.010 0.000 0.984 435 T CA -0.266 61.832 62.100 -0.004 0.000 0.988 435 T CB 1.480 70.317 68.868 -0.051 0.000 1.040 435 T HN 0.480 nan 8.240 nan 0.000 0.528 436 D N 0.810 121.204 120.400 -0.010 0.000 2.123 436 D HA -0.120 4.518 4.640 -0.002 0.000 0.196 436 D C 1.907 178.210 176.300 0.006 0.000 0.992 436 D CA 1.609 55.605 54.000 -0.006 0.000 0.833 436 D CB -0.035 40.760 40.800 -0.009 0.000 0.954 436 D HN 0.726 nan 8.370 nan 0.000 0.455 437 E N 1.164 121.360 120.200 -0.007 0.000 2.085 437 E HA -0.125 4.223 4.350 -0.002 0.000 0.194 437 E C 2.072 178.683 176.600 0.019 0.000 0.994 437 E CA 1.151 57.550 56.400 -0.003 0.000 0.801 437 E CB -0.340 29.339 29.700 -0.036 0.000 0.743 437 E HN 0.245 nan 8.360 nan 0.000 0.453 438 A N 0.900 123.724 122.820 0.007 0.000 1.858 438 A HA -0.186 4.132 4.320 -0.002 0.000 0.216 438 A C 2.308 179.980 177.584 0.147 0.000 1.190 438 A CA 1.461 53.532 52.037 0.057 0.000 0.617 438 A CB -0.744 18.282 19.000 0.044 0.000 0.827 438 A HN 0.196 nan 8.150 nan 0.000 0.443 439 I N -0.201 120.437 120.570 0.114 0.000 2.179 439 I HA -0.234 3.935 4.170 -0.002 0.000 0.242 439 I C 1.912 178.106 176.117 0.127 0.000 1.088 439 I CA 1.524 62.876 61.300 0.086 0.000 1.357 439 I CB -0.568 37.412 38.000 -0.033 0.000 1.051 439 I HN 0.282 nan 8.210 nan 0.000 0.409 440 D N 1.198 121.650 120.400 0.086 0.000 2.123 440 D HA -0.170 4.469 4.640 -0.002 0.000 0.196 440 D C 2.227 178.590 176.300 0.105 0.000 0.992 440 D CA 1.665 55.714 54.000 0.081 0.000 0.833 440 D CB -0.152 40.678 40.800 0.051 0.000 0.954 440 D HN 0.361 nan 8.370 nan 0.000 0.455 441 A N -0.014 122.882 122.820 0.126 0.000 1.930 441 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 441 A C 2.157 179.842 177.584 0.168 0.000 1.175 441 A CA 1.048 53.169 52.037 0.140 0.000 0.627 441 A CB -0.896 18.202 19.000 0.164 0.000 0.815 441 A HN 0.299 nan 8.150 nan 0.000 0.443 442 Y N 0.566 120.925 120.300 0.100 0.000 2.089 442 Y HA -0.212 4.337 4.550 -0.002 0.000 0.282 442 Y C 2.044 177.990 175.900 0.077 0.000 1.139 442 Y CA 1.964 60.127 58.100 0.105 0.000 1.123 442 Y CB -0.323 38.206 38.460 0.115 0.000 0.980 442 Y HN 0.258 nan 8.280 nan 0.000 0.493 443 I N 0.116 120.776 120.570 0.151 0.000 2.208 443 I HA -0.383 3.786 4.170 -0.002 0.000 0.245 443 I C 2.676 178.775 176.117 -0.029 0.000 1.097 443 I CA 1.255 62.580 61.300 0.041 0.000 1.363 443 I CB -0.833 37.226 38.000 0.098 0.000 1.051 443 I HN 0.372 nan 8.210 nan 0.000 0.413 444 A N 1.069 123.892 122.820 0.005 0.000 1.892 444 A HA -0.212 4.106 4.320 -0.002 0.000 0.218 444 A C 2.312 179.876 177.584 -0.035 0.000 1.188 444 A CA 1.649 53.685 52.037 -0.002 0.000 0.631 444 A CB -0.908 18.108 19.000 0.028 0.000 0.822 444 A HN 0.387 nan 8.150 nan 0.000 0.447 445 L N -1.774 119.409 121.223 -0.068 0.000 1.976 445 L HA -0.189 4.149 4.340 -0.002 0.000 0.209 445 L C 2.828 179.618 176.870 -0.132 0.000 1.071 445 L CA 1.708 56.491 54.840 -0.094 0.000 0.746 445 L CB -0.502 41.485 42.059 -0.121 0.000 0.890 445 L HN 0.229 nan 8.230 nan 0.000 0.432 446 R N -0.171 120.185 120.500 -0.240 0.000 2.159 446 R HA -0.137 4.201 4.340 -0.002 0.000 0.237 446 R C 2.282 178.534 176.300 -0.079 0.000 1.131 446 R CA 1.146 57.136 56.100 -0.182 0.000 0.982 446 R CB -0.447 29.691 30.300 -0.270 0.000 0.868 446 R HN 0.205 nan 8.270 nan 0.000 0.453 447 R N -0.183 120.279 120.500 -0.063 0.000 2.073 447 R HA -0.074 4.265 4.340 -0.002 0.000 0.229 447 R C 1.985 178.273 176.300 -0.020 0.000 1.120 447 R CA 1.482 57.564 56.100 -0.029 0.000 0.967 447 R CB -0.100 30.189 30.300 -0.019 0.000 0.862 447 R HN 0.273 nan 8.270 nan 0.000 0.436 448 E N 0.364 120.551 120.200 -0.022 0.000 2.118 448 E HA -0.243 4.105 4.350 -0.002 0.000 0.195 448 E C 1.488 178.083 176.600 -0.009 0.000 0.992 448 E CA 1.595 57.988 56.400 -0.012 0.000 0.804 448 E CB 0.169 29.862 29.700 -0.012 0.000 0.741 448 E HN 0.403 nan 8.360 nan 0.000 0.458 449 E N 0.101 120.292 120.200 -0.015 0.000 2.046 449 E HA -0.192 4.157 4.350 -0.002 0.000 0.190 449 E C 1.878 178.479 176.600 0.003 0.000 0.982 449 E CA 1.223 57.619 56.400 -0.006 0.000 0.800 449 E CB -0.116 29.579 29.700 -0.008 0.000 0.756 449 E HN 0.253 nan 8.360 nan 0.000 0.449 450 D N 0.893 121.294 120.400 0.001 0.000 2.123 450 D HA -0.195 4.443 4.640 -0.002 0.000 0.196 450 D C 1.519 177.823 176.300 0.006 0.000 0.992 450 D CA 1.450 55.454 54.000 0.006 0.000 0.833 450 D CB 0.016 40.813 40.800 -0.004 0.000 0.954 450 D HN -0.005 nan 8.370 nan 0.000 0.455 451 D N -0.546 119.856 120.400 0.002 0.000 2.104 451 D HA -0.164 4.474 4.640 -0.002 0.000 0.194 451 D C 2.055 178.361 176.300 0.011 0.000 0.994 451 D CA 0.760 54.763 54.000 0.005 0.000 0.830 451 D CB -0.301 40.502 40.800 0.003 0.000 0.959 451 D HN 0.219 nan 8.370 nan 0.000 0.452 452 R N 0.493 120.998 120.500 0.010 0.000 2.081 452 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 452 R C 2.078 178.388 176.300 0.016 0.000 1.131 452 R CA 1.061 57.168 56.100 0.012 0.000 0.960 452 R CB -0.239 30.066 30.300 0.008 0.000 0.856 452 R HN 0.024 nan 8.270 nan 0.000 0.436 453 V N 0.679 120.603 119.914 0.016 0.000 2.427 453 V HA -0.189 3.929 4.120 -0.002 0.000 0.248 453 V C 2.493 178.610 176.094 0.038 0.000 1.051 453 V CA 2.066 64.381 62.300 0.025 0.000 1.048 453 V CB -0.611 31.230 31.823 0.031 0.000 0.666 453 V HN 0.377 nan 8.190 nan 0.000 0.456 454 R N -0.412 120.106 120.500 0.030 0.000 2.090 454 R HA -0.029 4.309 4.340 -0.002 0.000 0.228 454 R C 2.149 178.468 176.300 0.032 0.000 1.110 454 R CA 1.390 57.508 56.100 0.030 0.000 0.973 454 R CB -0.101 30.208 30.300 0.015 0.000 0.869 454 R HN 0.445 nan 8.270 nan 0.000 0.440 455 M N -0.634 118.983 119.600 0.029 0.000 2.541 455 M HA 0.066 4.544 4.480 -0.002 0.000 0.252 455 M C 0.088 176.414 176.300 0.043 0.000 1.125 455 M CA 0.486 55.803 55.300 0.030 0.000 1.091 455 M CB 0.717 33.330 32.600 0.023 0.000 1.420 455 M HN -0.136 nan 8.290 nan 0.000 0.486 456 T N 4.023 118.606 114.554 0.049 0.000 2.728 456 T HA 0.276 4.624 4.350 -0.002 0.000 0.296 456 T C -2.149 172.607 174.700 0.094 0.000 0.940 456 T CA -1.079 61.058 62.100 0.062 0.000 1.013 456 T CB 0.640 69.534 68.868 0.042 0.000 0.912 456 T HN 0.125 nan 8.240 nan 0.000 0.484 457 P HA 0.039 nan 4.420 nan 0.000 0.265 457 P C -0.549 176.896 177.300 0.243 0.000 1.193 457 P CA -0.116 63.099 63.100 0.192 0.000 0.765 457 P CB 0.427 32.272 31.700 0.241 0.000 0.823 458 H N 4.551 123.710 119.070 0.149 0.000 2.548 458 H HA 0.155 4.709 4.556 -0.002 0.000 0.331 458 H C -1.112 174.343 175.328 0.212 0.000 1.093 458 H CA -1.754 54.371 56.048 0.129 0.000 1.367 458 H CB 1.137 30.939 29.762 0.067 0.000 1.455 458 H HN 0.238 nan 8.280 nan 0.000 0.519 459 P HA -0.260 nan 4.420 nan 0.000 0.216 459 P C 1.538 179.050 177.300 0.353 0.000 1.157 459 P CA 1.972 65.273 63.100 0.336 0.000 0.880 459 P CB -0.150 31.624 31.700 0.123 0.000 0.791 460 V N -1.920 118.176 119.914 0.303 0.000 2.913 460 V HA -0.162 3.957 4.120 -0.002 0.000 0.260 460 V C 2.023 178.074 176.094 -0.071 0.000 1.098 460 V CA 1.503 63.803 62.300 -0.000 0.000 1.121 460 V CB -1.536 30.160 31.823 -0.211 0.000 0.714 460 V HN 0.070 nan 8.190 nan 0.000 0.487 461 E N 0.167 120.375 120.200 0.014 0.000 2.106 461 E HA -0.117 4.231 4.350 -0.002 0.000 0.192 461 E C 1.899 178.434 176.600 -0.108 0.000 0.984 461 E CA 1.614 57.977 56.400 -0.062 0.000 0.806 461 E CB -0.292 29.446 29.700 0.063 0.000 0.750 461 E HN 0.709 nan 8.360 nan 0.000 0.458 462 F N 1.377 121.367 119.950 0.066 0.000 2.234 462 F HA -0.131 4.394 4.527 -0.002 0.000 0.299 462 F C 2.397 178.216 175.800 0.032 0.000 1.087 462 F CA 1.126 59.182 58.000 0.094 0.000 1.340 462 F CB -0.097 38.927 39.000 0.040 0.000 1.031 462 F HN 0.013 nan 8.300 nan 0.000 0.500 463 E N -0.004 120.264 120.200 0.114 0.000 2.110 463 E HA -0.197 4.151 4.350 -0.002 0.000 0.193 463 E C 2.023 178.565 176.600 -0.096 0.000 0.988 463 E CA 0.915 57.317 56.400 0.004 0.000 0.804 463 E CB -0.029 29.650 29.700 -0.035 0.000 0.745 463 E HN 0.202 nan 8.360 nan 0.000 0.458 464 L N -0.556 120.498 121.223 -0.283 0.000 2.162 464 L HA -0.067 4.272 4.340 -0.002 0.000 0.205 464 L C 1.148 177.726 176.870 -0.488 0.000 1.086 464 L CA 1.483 55.983 54.840 -0.567 0.000 0.778 464 L CB -0.180 41.204 42.059 -1.125 0.000 0.928 464 L HN 0.250 nan 8.230 nan 0.000 0.446 465 Y N -4.430 115.855 120.300 -0.025 0.000 2.527 465 Y HA 0.120 4.668 4.550 -0.002 0.000 0.247 465 Y C 1.765 177.644 175.900 -0.035 0.000 1.138 465 Y CA -1.192 56.874 58.100 -0.056 0.000 1.228 465 Y CB -0.827 37.561 38.460 -0.119 0.000 1.252 465 Y HN 0.024 nan 8.280 nan 0.000 0.531 466 Y N 0.789 121.113 120.300 0.040 0.000 2.181 466 Y HA -0.167 4.382 4.550 -0.002 0.000 0.288 466 Y C 1.952 177.887 175.900 0.059 0.000 1.146 466 Y CA 1.814 59.951 58.100 0.062 0.000 1.164 466 Y CB -0.063 38.486 38.460 0.148 0.000 0.982 466 Y HN -0.086 nan 8.280 nan 0.000 0.515 467 S N -0.128 115.630 115.700 0.097 0.000 2.803 467 S HA 0.108 4.577 4.470 -0.002 0.000 0.228 467 S C 0.489 175.078 174.600 -0.019 0.000 0.953 467 S CA -0.151 58.056 58.200 0.011 0.000 0.983 467 S CB -0.800 62.454 63.200 0.090 0.000 0.784 467 S HN 0.144 nan 8.310 nan 0.000 0.498 468 V N 0.000 119.896 119.914 -0.030 0.000 2.409 468 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 468 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 468 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 468 V HN 0.000 nan 8.190 nan 0.000 0.556