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_K 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 1.203 123.755 122.820 -0.447 0.000 1.892 2 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 2 A C 1.960 179.261 177.584 -0.471 0.000 1.188 2 A CA 2.620 54.095 52.037 -0.936 0.000 0.631 2 A CB -1.479 17.058 19.000 -0.772 0.000 0.822 2 A HN 1.010 nan 8.150 nan 0.000 0.447 3 E N -0.631 119.438 120.200 -0.218 0.000 2.108 3 E HA -0.262 4.086 4.350 -0.003 0.000 0.203 3 E C 1.903 178.489 176.600 -0.024 0.000 1.022 3 E CA 1.882 58.232 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 -0.003 0.000 0.301 4 H C 2.023 177.341 175.328 -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 29.763 29.762 -0.041 0.000 1.385 4 H HN 0.098 nan 8.280 nan 0.000 0.504 5 V N 1.475 121.288 119.914 -0.170 0.000 2.287 5 V HA -0.275 3.843 4.120 -0.003 0.000 0.248 5 V C 2.986 179.063 176.094 -0.029 0.000 1.053 5 V CA 1.679 63.915 62.300 -0.108 0.000 1.027 5 V CB -0.653 31.230 31.823 0.100 0.000 0.646 5 V HN 0.327 nan 8.190 nan 0.000 0.447 6 L N 0.466 121.684 121.223 -0.007 0.000 2.127 6 L HA -0.202 4.136 4.340 -0.003 0.000 0.211 6 L C 2.759 179.635 176.870 0.009 0.000 1.089 6 L CA 2.135 56.999 54.840 0.039 0.000 0.757 6 L CB -0.823 41.259 42.059 0.038 0.000 0.899 6 L HN 0.656 nan 8.230 nan 0.000 0.434 7 T N -3.245 111.294 114.554 -0.026 0.000 2.809 7 T HA -0.176 4.173 4.350 -0.003 0.000 0.260 7 T C 1.862 176.553 174.700 -0.015 0.000 1.039 7 T CA 0.841 62.931 62.100 -0.016 0.000 1.141 7 T CB -0.272 68.595 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 -0.062 4.417 4.480 -0.003 0.000 0.258 8 M C 2.233 178.618 176.300 0.141 0.000 1.071 8 M CA 1.400 56.746 55.300 0.078 0.000 1.088 8 M CB -0.740 31.846 32.600 -0.022 0.000 1.360 8 M HN 0.226 nan 8.290 nan 0.000 0.404 9 L N 0.539 121.799 121.223 0.062 0.000 2.013 9 L HA -0.240 4.098 4.340 -0.003 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 40.914 42.059 0.045 0.000 0.890 9 L HN 0.337 nan 8.230 nan 0.000 0.432 10 N N -1.392 117.322 118.700 0.023 0.000 2.250 10 N HA -0.124 4.614 4.740 -0.003 0.000 0.181 10 N C 1.724 177.218 175.510 -0.026 0.000 1.017 10 N CA 0.543 53.593 53.050 0.001 0.000 0.866 10 N CB -0.081 38.403 38.487 -0.005 0.000 0.985 10 N HN 0.277 nan 8.380 nan 0.000 0.429 11 E N 0.033 120.201 120.200 -0.052 0.000 2.333 11 E HA -0.156 4.192 4.350 -0.003 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 -0.782 118.283 119.070 -0.009 0.000 3.230 12 H HA 0.156 4.710 4.556 -0.003 0.000 0.259 12 H C -0.318 175.011 175.328 0.000 0.000 1.195 12 H CA -0.023 56.023 56.048 -0.003 0.000 1.112 12 H CB 0.719 30.479 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 4.200 4.350 -0.003 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 -1.068 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 -0.003 0.000 0.287 14 V C 1.561 177.628 176.094 -0.045 0.000 1.009 14 V CA 1.150 63.473 62.300 0.038 0.000 1.091 14 V CB 0.945 32.795 31.823 0.045 0.000 0.960 14 V HN 0.296 nan 8.190 nan 0.000 0.476 15 K N 3.621 123.975 120.400 -0.077 0.000 2.243 15 K HA 0.211 4.529 4.320 -0.003 0.000 0.201 15 K C -0.265 175.875 176.600 -0.767 0.000 1.051 15 K CA 0.898 56.967 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 0.551 nan 8.250 nan 0.000 0.465 16 F N -1.016 118.930 119.950 -0.006 0.000 2.613 16 F HA 0.360 4.885 4.527 -0.003 0.000 0.310 16 F C -0.745 175.054 175.800 -0.002 0.000 1.085 16 F CA -1.233 56.751 58.000 -0.027 0.000 0.945 16 F CB 1.602 40.603 39.000 0.003 0.000 1.298 16 F HN -0.492 nan 8.300 nan 0.000 0.455 17 V N 1.164 121.170 119.914 0.153 0.000 2.444 17 V HA 0.318 4.437 4.120 -0.003 0.000 0.294 17 V C -1.256 174.915 176.094 0.129 0.000 1.022 17 V CA -0.634 61.724 62.300 0.097 0.000 0.850 17 V CB 1.753 33.558 31.823 -0.030 0.000 0.992 17 V HN 0.631 nan 8.190 nan 0.000 0.426 18 D N 4.348 124.851 120.400 0.172 0.000 2.396 18 D HA 0.388 5.026 4.640 -0.003 0.000 0.225 18 D C -0.564 175.828 176.300 0.154 0.000 1.121 18 D CA -0.340 53.777 54.000 0.196 0.000 0.853 18 D CB 0.942 41.933 40.800 0.319 0.000 1.043 18 D HN 0.143 nan 8.370 nan 0.000 0.500 19 L N 4.383 125.685 121.223 0.132 0.000 2.369 19 L HA 0.334 4.673 4.340 -0.003 0.000 0.279 19 L C 0.690 177.656 176.870 0.159 0.000 1.108 19 L CA 0.326 55.250 54.840 0.139 0.000 0.852 19 L CB 0.232 42.364 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 -0.003 0.000 0.291 20 R C -0.968 175.468 176.300 0.227 0.000 0.963 20 R CA -0.607 55.567 56.100 0.123 0.000 0.901 20 R CB 2.133 32.446 30.300 0.022 0.000 1.160 20 R HN 0.472 nan 8.270 nan 0.000 0.457 21 F N -2.202 117.747 119.950 -0.002 0.000 2.662 21 F HA 0.565 5.090 4.527 -0.003 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 1.482 40.492 39.000 0.017 0.000 1.344 21 F HN 0.149 nan 8.300 nan 0.000 0.462 22 T N 1.616 116.327 114.554 0.262 0.000 2.824 22 T HA 0.410 4.759 4.350 -0.003 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 1.209 70.256 68.868 0.298 0.000 0.955 22 T HN 0.756 nan 8.240 nan 0.000 0.452 23 D N 1.338 121.811 120.400 0.121 0.000 2.478 23 D HA 0.201 4.839 4.640 -0.003 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 0.234 0.000 2.746 24 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 24 T C 1.610 176.483 174.700 0.288 0.000 1.039 24 T CA 1.373 63.680 62.100 0.344 0.000 1.142 24 T CB -0.215 68.887 68.868 0.389 0.000 0.866 24 T HN 0.395 nan 8.240 nan 0.000 0.444 25 K N 0.197 120.697 120.400 0.166 0.000 2.283 25 K HA 0.080 4.398 4.320 -0.003 0.000 0.202 25 K C 1.696 178.378 176.600 0.137 0.000 1.048 25 K CA 0.761 57.132 56.287 0.140 0.000 0.948 25 K CB -0.036 32.500 32.500 0.059 0.000 0.742 25 K HN 0.486 nan 8.250 nan 0.000 0.458 26 G N 1.085 109.963 108.800 0.131 0.000 2.211 26 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.201 26 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.201 26 G C -0.180 174.762 174.900 0.069 0.000 0.997 26 G CA -0.265 44.901 45.100 0.109 0.000 0.652 26 G HN 0.146 nan 8.290 nan 0.000 0.500 27 K N 1.894 122.317 120.400 0.039 0.000 2.339 27 K HA 0.460 4.779 4.320 -0.003 0.000 0.286 27 K C 0.405 176.979 176.600 -0.043 0.000 1.050 27 K CA -0.376 55.915 56.287 0.007 0.000 0.956 27 K CB 0.600 33.093 32.500 -0.012 0.000 0.990 27 K HN 0.312 nan 8.250 nan 0.000 0.475 28 E N 3.886 124.063 120.200 -0.038 0.000 2.328 28 E HA -0.042 4.306 4.350 -0.003 0.000 0.265 28 E C -0.490 175.991 176.600 -0.198 0.000 1.057 28 E CA -0.227 56.112 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 2.862 122.412 119.800 -0.418 0.000 2.212 29 Q HA 0.301 4.639 4.340 -0.003 0.000 0.238 29 Q C -0.144 175.615 176.000 -0.401 0.000 0.955 29 Q CA -0.447 55.014 55.803 -0.571 0.000 0.906 29 Q CB 1.565 29.525 28.738 -1.297 0.000 1.215 29 Q HN 0.670 nan 8.270 nan 0.000 0.478 30 H N -2.225 116.632 119.070 -0.355 0.000 3.079 30 H HA 0.663 5.217 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 -0.877 55.082 56.048 -0.148 0.000 1.185 30 H CB 0.659 30.380 29.762 -0.067 0.000 1.882 30 H HN 0.387 nan 8.280 nan 0.000 0.543 31 V N 1.942 121.751 119.914 -0.175 0.000 2.925 31 V HA 0.644 4.762 4.120 -0.003 0.000 0.311 31 V C -0.955 175.065 176.094 -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 4.998 4.350 -0.003 0.000 0.280 32 T C -0.685 174.012 174.700 -0.006 0.000 0.990 32 T CA -0.116 61.956 62.100 -0.047 0.000 0.960 32 T CB 1.276 70.077 68.868 -0.113 0.000 0.939 32 T HN 0.479 nan 8.240 nan 0.000 0.439 33 I N 4.605 125.185 120.570 0.017 0.000 2.460 33 I HA 0.427 4.595 4.170 -0.003 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 1.777 39.677 38.000 -0.166 0.000 1.338 33 I HN 0.373 nan 8.210 nan 0.000 0.456 34 P HA 0.104 nan 4.420 nan 0.000 0.268 34 P C 0.026 177.043 177.300 -0.471 0.000 1.205 34 P CA -0.082 62.761 63.100 -0.429 0.000 0.771 34 P CB 0.759 31.981 31.700 -0.797 0.000 0.858 35 A N 3.706 126.281 122.820 -0.408 0.000 1.948 35 A HA -0.252 4.066 4.320 -0.003 0.000 0.220 35 A C 1.621 179.097 177.584 -0.180 0.000 1.177 35 A CA 2.189 54.081 52.037 -0.242 0.000 0.636 35 A CB -1.821 17.076 19.000 -0.171 0.000 0.815 35 A HN 0.803 nan 8.150 nan 0.000 0.449 36 H N -0.931 118.049 119.070 -0.151 0.000 2.567 36 H HA 0.096 4.653 4.556 0.001 0.000 0.281 36 H C 1.081 176.340 175.328 -0.115 0.000 1.055 36 H CA 1.259 57.240 56.048 -0.112 0.000 1.185 36 H CB -0.275 29.428 29.762 -0.099 0.000 1.325 36 H HN 0.473 nan 8.280 nan 0.000 0.622 37 Q N 0.143 119.888 119.800 -0.093 0.000 2.217 37 Q HA 0.238 4.576 4.340 -0.003 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 1.404 30.026 28.738 -0.194 0.000 1.127 37 Q HN 0.332 nan 8.270 nan 0.000 0.503 38 V N 4.468 124.190 119.914 -0.320 0.000 2.389 38 V HA 0.246 4.364 4.120 -0.003 0.000 0.264 38 V C 0.065 176.185 176.094 0.042 0.000 1.049 38 V CA -0.088 62.026 62.300 -0.310 0.000 0.932 38 V CB -0.006 31.677 31.823 -0.234 0.000 1.011 38 V HN 0.353 nan 8.190 nan 0.000 0.475 39 N N 3.347 122.145 118.700 0.163 0.000 2.710 39 N HA 0.468 5.206 4.740 -0.003 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 1.937 40.498 38.487 0.123 0.000 1.532 39 N HN 0.399 nan 8.380 nan 0.000 0.499 40 A N 1.531 124.510 122.820 0.266 0.000 1.827 40 A HA -0.428 3.890 4.320 -0.003 0.000 0.262 40 A C 1.752 179.473 177.584 0.229 0.000 2.408 40 A CA 2.993 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 0.921 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 -0.003 0.000 0.208 41 E C 1.725 178.408 176.600 0.139 0.000 1.035 41 E CA 1.713 58.191 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 1.011 120.951 119.950 -0.016 0.000 2.010 42 F HA -0.206 4.320 4.527 -0.003 0.000 0.296 42 F C 1.935 177.627 175.800 -0.180 0.000 1.146 42 F CA 1.522 59.430 58.000 -0.154 0.000 1.181 42 F CB -0.655 38.172 39.000 -0.290 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 -0.171 0.000 2.494 43 F HA -0.085 4.440 4.527 -0.003 0.000 0.298 43 F C 2.362 178.076 175.800 -0.143 0.000 1.106 43 F CA 1.277 59.129 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 -0.003 0.000 0.191 44 E C 1.024 177.619 176.600 -0.008 0.000 0.966 44 E CA 0.638 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 4.558 4.350 -0.003 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 -0.003 0.000 0.285 46 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.285 46 G C -0.372 174.504 174.900 -0.040 0.000 1.311 46 G CA -0.192 44.799 45.100 -0.181 0.000 0.922 46 G HN 0.119 nan 8.290 nan 0.000 0.559 47 K N -0.290 120.111 120.400 0.001 0.000 2.443 47 K HA 0.460 4.778 4.320 -0.003 0.000 0.252 47 K C 0.124 176.778 176.600 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 3.473 123.131 119.600 0.098 0.000 2.217 48 M HA 0.333 4.811 4.480 -0.003 0.000 0.354 48 M C -0.008 176.422 176.300 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 0.503 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 0.539 5.064 4.527 -0.004 0.000 0.314 49 F C -0.757 175.031 175.800 -0.021 0.000 1.096 49 F CA -2.160 55.826 58.000 -0.023 0.000 0.953 49 F CB 0.696 39.688 39.000 -0.012 0.000 1.345 49 F HN 0.501 nan 8.300 nan 0.000 0.468 50 D N 1.197 121.498 120.400 -0.165 0.000 2.402 50 D HA 0.337 4.975 4.640 -0.003 0.000 0.235 50 D C 1.347 177.338 176.300 -0.516 0.000 1.226 50 D CA 0.458 54.275 54.000 -0.306 0.000 0.918 50 D CB 0.913 41.658 40.800 -0.092 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 3.688 3.960 -0.003 0.000 0.220 51 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.220 51 G C 1.561 176.399 174.900 -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 4.252 4.470 -0.003 0.000 0.229 52 S C 2.463 177.080 174.600 0.028 0.000 1.043 52 S CA 2.327 60.519 58.200 -0.014 0.000 1.038 52 S CB -0.455 62.725 63.200 -0.034 0.000 0.872 52 S HN 0.585 nan 8.310 nan 0.000 0.456 53 S N 0.415 116.127 115.700 0.020 0.000 2.631 53 S HA 0.301 4.769 4.470 -0.003 0.000 0.217 53 S C 0.463 175.074 174.600 0.018 0.000 0.958 53 S CA -0.505 57.711 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 3.168 123.747 120.570 0.014 0.000 2.416 54 I HA 0.278 4.446 4.170 -0.003 0.000 0.288 54 I C 1.228 177.236 176.117 -0.182 0.000 1.051 54 I CA -0.442 60.771 61.300 -0.145 0.000 1.375 54 I CB -0.031 37.745 38.000 -0.374 0.000 1.407 54 I HN 0.277 nan 8.210 nan 0.000 0.516 55 G N 4.330 113.023 108.800 -0.179 0.000 2.192 55 G HA2 0.304 4.262 3.960 -0.003 0.000 0.258 55 G HA3 0.304 4.262 3.960 -0.003 0.000 0.258 55 G C 0.980 175.835 174.900 -0.075 0.000 1.185 55 G CA 0.397 45.439 45.100 -0.097 0.000 0.976 55 G HN 1.236 nan 8.290 nan 0.000 0.446 56 G N 1.094 109.939 108.800 0.075 0.000 2.157 56 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.239 56 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.239 56 G C 0.194 175.405 174.900 0.518 0.000 0.982 56 G CA 0.223 45.458 45.100 0.226 0.000 0.650 56 G HN 0.591 nan 8.290 nan 0.000 0.527 65 M N 0.905 120.283 119.600 -0.369 0.000 2.667 65 M HA 0.602 5.080 4.480 -0.003 0.000 0.286 65 M C -1.331 174.930 176.300 -0.064 0.000 1.270 65 M CA -1.188 53.928 55.300 -0.306 0.000 0.826 65 M CB 2.283 34.574 32.600 -0.514 0.000 1.743 65 M HN 0.271 nan 8.290 nan 0.000 0.460 66 V N 2.741 122.650 119.914 -0.008 0.000 2.448 66 V HA 0.487 4.605 4.120 -0.003 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 1.671 33.484 31.823 -0.016 0.000 0.988 66 V HN 0.709 nan 8.190 nan 0.000 0.431 67 L N 7.360 128.571 121.223 -0.020 0.000 2.325 67 L HA 0.386 4.725 4.340 -0.003 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 8.168 127.671 119.600 -0.161 0.000 2.055 68 M HA 0.361 4.839 4.480 -0.003 0.000 0.347 68 M C -2.310 173.877 176.300 -0.187 0.000 1.123 68 M CA -2.605 52.588 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 -0.042 0.000 1.215 69 P CA 0.086 63.039 63.100 -0.245 0.000 0.763 69 P CB 0.339 31.640 31.700 -0.665 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 -0.003 0.000 0.221 70 D C 1.325 177.706 176.300 0.135 0.000 1.156 70 D CA -0.552 53.492 54.000 0.072 0.000 0.896 70 D CB 0.386 41.217 40.800 0.051 0.000 1.028 70 D HN 0.273 nan 8.370 nan 0.000 0.509 71 A N 2.926 125.862 122.820 0.192 0.000 2.234 71 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 71 A C 2.082 179.747 177.584 0.135 0.000 1.167 71 A CA 1.527 53.688 52.037 0.206 0.000 0.698 71 A CB -0.432 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 -0.384 115.374 115.700 0.096 0.000 2.428 72 S HA -0.129 4.339 4.470 -0.003 0.000 0.230 72 S C 1.741 176.395 174.600 0.090 0.000 1.014 72 S CA 1.536 59.782 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 -0.083 114.530 114.554 0.097 0.000 3.148 73 T HA 0.477 4.825 4.350 -0.003 0.000 0.253 73 T C 0.608 175.363 174.700 0.091 0.000 1.134 73 T CA 0.170 62.322 62.100 0.088 0.000 1.051 73 T CB -0.567 68.351 68.868 0.085 0.000 0.959 73 T HN 0.549 nan 8.240 nan 0.000 0.525 74 A N 1.619 124.509 122.820 0.117 0.000 2.515 74 A HA 0.544 4.863 4.320 -0.003 0.000 0.263 74 A C 0.080 177.694 177.584 0.051 0.000 1.096 74 A CA -0.421 51.673 52.037 0.096 0.000 0.769 74 A CB -0.244 18.821 19.000 0.108 0.000 1.040 74 A HN 0.516 nan 8.150 nan 0.000 0.505 75 V N 3.375 123.296 119.914 0.012 0.000 2.789 75 V HA 0.431 4.549 4.120 -0.003 0.000 0.311 75 V C -0.143 175.904 176.094 -0.079 0.000 1.073 75 V CA -0.811 61.470 62.300 -0.033 0.000 0.921 75 V CB 1.648 33.452 31.823 -0.031 0.000 1.009 75 V HN 0.762 nan 8.190 nan 0.000 0.426 76 I N 2.545 123.033 120.570 -0.136 0.000 2.441 76 I HA 0.188 4.356 4.170 -0.003 0.000 0.287 76 I C 0.579 176.603 176.117 -0.155 0.000 1.049 76 I CA 0.439 61.642 61.300 -0.161 0.000 1.381 76 I CB 0.666 38.506 38.000 -0.267 0.000 1.409 76 I HN 0.750 nan 8.210 nan 0.000 0.523 77 D N 9.363 129.667 120.400 -0.160 0.000 2.358 77 D HA 0.084 4.722 4.640 -0.003 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 41.892 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 0.532 177.451 177.300 -0.634 0.000 1.212 78 P CA 0.420 63.149 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 -1.935 117.966 119.950 -0.083 0.000 2.619 79 F HA 0.249 4.774 4.527 -0.003 0.000 0.281 79 F C 1.302 177.195 175.800 0.154 0.000 1.065 79 F CA -0.624 57.371 58.000 -0.009 0.000 1.304 79 F CB -0.903 38.061 39.000 -0.060 0.000 1.059 79 F HN -0.334 nan 8.300 nan 0.000 0.648 80 F N 1.399 121.481 119.950 0.220 0.000 2.602 80 F HA 0.270 4.796 4.527 -0.003 0.000 0.367 80 F C 1.636 177.496 175.800 0.100 0.000 1.126 80 F CA -0.724 57.359 58.000 0.137 0.000 1.321 80 F CB -0.227 38.841 39.000 0.114 0.000 1.094 80 F HN 0.024 nan 8.300 nan 0.000 0.594 81 A N 1.817 124.788 122.820 0.252 0.000 1.972 81 A HA -0.099 4.220 4.320 -0.003 0.000 0.219 81 A C 0.690 178.371 177.584 0.162 0.000 1.169 81 A CA 1.074 53.208 52.037 0.162 0.000 0.635 81 A CB -0.576 18.486 19.000 0.104 0.000 0.810 81 A HN 0.688 nan 8.150 nan 0.000 0.446 82 D N 0.033 120.551 120.400 0.198 0.000 2.175 82 D HA 0.258 4.896 4.640 -0.003 0.000 0.248 82 D C -0.575 175.890 176.300 0.275 0.000 1.047 82 D CA -0.067 54.078 54.000 0.242 0.000 0.883 82 D CB 1.316 42.330 40.800 0.356 0.000 1.180 82 D HN 0.050 nan 8.370 nan 0.000 0.438 83 S N 1.030 116.854 115.700 0.207 0.000 2.571 83 S HA 0.070 4.539 4.470 -0.003 0.000 0.297 83 S C -0.375 174.351 174.600 0.209 0.000 1.234 83 S CA 0.165 58.467 58.200 0.169 0.000 1.120 83 S CB -0.337 62.932 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 4.728 4.350 -0.003 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 70.304 68.868 0.431 0.000 0.960 84 T HN 0.522 nan 8.240 nan 0.000 0.441 85 L N 4.924 126.205 121.223 0.096 0.000 2.280 85 L HA 0.560 4.898 4.340 -0.003 0.000 0.287 85 L C -0.607 176.305 176.870 0.069 0.000 1.023 85 L CA -0.673 54.191 54.840 0.040 0.000 0.819 85 L CB 0.495 42.576 42.059 0.036 0.000 1.212 85 L HN 0.705 nan 8.230 nan 0.000 0.420 86 I N 6.038 126.625 120.570 0.029 0.000 2.496 86 I HA 0.199 4.367 4.170 -0.003 0.000 0.285 86 I C 0.045 176.202 176.117 0.066 0.000 1.080 86 I CA 0.161 61.481 61.300 0.033 0.000 1.404 86 I CB 0.932 38.903 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 -0.003 0.000 0.285 87 I C 0.083 176.260 176.117 0.100 0.000 1.021 87 I CA -0.731 60.643 61.300 0.123 0.000 1.091 87 I CB 1.705 39.818 38.000 0.188 0.000 1.242 87 I HN 0.541 nan 8.210 nan 0.000 0.439 88 R N 4.063 124.614 120.500 0.086 0.000 2.643 88 R HA 0.416 4.754 4.340 -0.003 0.000 0.270 88 R C -1.064 175.277 176.300 0.068 0.000 1.061 88 R CA 0.262 56.412 56.100 0.083 0.000 1.107 88 R CB 0.634 30.985 30.300 0.085 0.000 0.999 88 R HN 0.673 nan 8.270 nan 0.000 0.460 89 C N 1.894 121.236 119.300 0.069 0.000 2.667 89 C HA 0.507 4.965 4.460 -0.003 0.000 0.323 89 C C -0.987 173.992 174.990 -0.018 0.000 1.214 89 C CA -0.886 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 1.237 121.597 120.400 -0.067 0.000 2.198 90 D HA 0.404 5.042 4.640 -0.003 0.000 0.247 90 D C -0.592 175.633 176.300 -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 0.237 nan 8.370 nan 0.000 0.451 91 I N 2.611 123.096 120.570 -0.142 0.000 2.322 91 I HA 0.210 4.378 4.170 -0.003 0.000 0.292 91 I C 0.332 176.367 176.117 -0.136 0.000 1.060 91 I CA -0.166 61.023 61.300 -0.185 0.000 1.309 91 I CB -0.087 37.721 38.000 -0.319 0.000 1.415 91 I HN 0.129 nan 8.210 nan 0.000 0.492 92 L N 4.594 125.751 121.223 -0.109 0.000 2.334 92 L HA 0.444 4.782 4.340 -0.003 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 0.405 nan 8.230 nan 0.000 0.439 93 E N 4.250 124.426 120.200 -0.040 0.000 2.299 93 E HA 0.135 4.483 4.350 -0.003 0.000 0.272 93 E C -2.307 174.268 176.600 -0.042 0.000 1.043 93 E CA -1.525 54.858 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 0.135 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 3.214 111.999 108.800 -0.025 0.000 4.825 95 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.224 95 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.224 95 G C 1.300 176.190 174.900 -0.016 0.000 1.356 95 G CA 1.144 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 -0.287 114.257 114.554 -0.017 0.000 2.897 96 T HA 0.152 4.500 4.350 -0.003 0.000 0.271 96 T C 1.382 176.071 174.700 -0.018 0.000 1.084 96 T CA 1.580 63.671 62.100 -0.016 0.000 1.123 96 T CB -0.150 68.709 68.868 -0.015 0.000 0.865 96 T HN 1.496 nan 8.240 nan 0.000 0.496 97 L N 0.688 121.897 121.223 -0.023 0.000 3.739 97 L HA -0.214 4.124 4.340 -0.003 0.000 0.442 97 L C 0.984 177.837 176.870 -0.028 0.000 1.241 97 L CA 0.919 55.743 54.840 -0.028 0.000 0.819 97 L CB -2.004 40.040 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 -0.003 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 0.673 109.451 108.800 -0.037 0.000 3.353 99 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.682 99 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.682 99 G C -1.262 173.616 174.900 -0.037 0.000 1.192 99 G CA -1.065 44.007 45.100 -0.046 0.000 1.111 99 G HN 0.140 nan 8.290 nan 0.000 0.493 100 Y N 2.289 122.456 120.300 -0.221 0.000 2.916 100 Y HA 0.055 4.604 4.550 -0.002 0.000 0.344 100 Y C 1.802 177.553 175.900 -0.248 0.000 1.282 100 Y CA 0.876 58.807 58.100 -0.281 0.000 1.604 100 Y CB 0.567 38.750 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 0.010 4.648 4.640 -0.003 0.000 0.239 101 D C 1.368 177.426 176.300 -0.403 0.000 1.095 101 D CA 0.507 54.282 54.000 -0.376 0.000 0.888 101 D CB 0.058 40.695 40.800 -0.271 0.000 0.899 101 D HN 0.528 nan 8.370 nan 0.000 0.525 102 R N -0.332 119.807 120.500 -0.601 0.000 2.487 102 R HA 0.081 4.420 4.340 -0.003 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 1.384 121.680 120.400 -0.173 0.000 2.338 103 D HA 0.033 4.671 4.640 -0.003 0.000 0.255 103 D C -1.451 174.810 176.300 -0.065 0.000 1.237 103 D CA -2.264 51.711 54.000 -0.042 0.000 0.883 103 D CB 1.491 42.226 40.800 -0.109 0.000 1.087 103 D HN -0.029 nan 8.370 nan 0.000 0.485 104 P HA -0.190 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 0.881 63.925 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 0.140 120.296 120.500 -0.574 0.000 2.066 105 R HA -0.047 4.291 4.340 -0.003 0.000 0.232 105 R C 2.540 178.679 176.300 -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 0.827 116.405 115.700 -0.203 0.000 2.359 106 S HA -0.183 4.285 4.470 -0.003 0.000 0.223 106 S C 1.890 176.390 174.600 -0.165 0.000 1.039 106 S CA 1.644 59.754 58.200 -0.149 0.000 1.042 106 S CB -0.328 62.788 63.200 -0.140 0.000 0.915 106 S HN 0.307 nan 8.310 nan 0.000 0.439 107 I N 1.760 122.187 120.570 -0.238 0.000 2.194 107 I HA -0.302 3.866 4.170 -0.003 0.000 0.246 107 I C 2.705 178.691 176.117 -0.218 0.000 1.093 107 I CA 1.271 62.367 61.300 -0.340 0.000 1.355 107 I CB -0.631 37.014 38.000 -0.590 0.000 1.046 107 I HN 0.294 nan 8.210 nan 0.000 0.413 108 A N 0.848 123.606 122.820 -0.103 0.000 1.877 108 A HA -0.208 4.111 4.320 -0.003 0.000 0.216 108 A C 2.347 179.954 177.584 0.039 0.000 1.186 108 A CA 1.537 53.593 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 -0.506 119.900 120.400 0.010 0.000 2.057 109 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 109 K C 2.282 178.897 176.600 0.024 0.000 1.049 109 K CA 1.471 57.772 56.287 0.023 0.000 0.931 109 K CB -0.236 32.264 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 -0.118 4.220 4.340 -0.003 0.000 0.237 110 R C 2.448 178.787 176.300 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 29.779 30.300 -0.057 0.000 0.851 110 R HN 0.194 nan 8.270 nan 0.000 0.434 111 A N 1.365 124.215 122.820 0.049 0.000 1.940 111 A HA -0.211 4.107 4.320 -0.003 0.000 0.219 111 A C 1.923 179.624 177.584 0.196 0.000 1.176 111 A CA 1.458 53.573 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 -0.286 120.003 120.200 0.148 0.000 2.047 112 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 112 E C 1.450 178.127 176.600 0.127 0.000 0.987 112 E CA 1.153 57.639 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 0.267 120.733 120.400 0.110 0.000 2.117 113 D HA -0.176 4.462 4.640 -0.003 0.000 0.197 113 D C 1.753 178.120 176.300 0.113 0.000 0.987 113 D CA 0.882 54.936 54.000 0.091 0.000 0.829 113 D CB -0.453 40.391 40.800 0.072 0.000 0.961 113 D HN 0.190 nan 8.370 nan 0.000 0.460 114 Y N 1.519 121.845 120.300 0.043 0.000 2.193 114 Y HA -0.196 4.352 4.550 -0.003 0.000 0.285 114 Y C 2.216 178.156 175.900 0.066 0.000 1.166 114 Y CA 1.187 59.317 58.100 0.051 0.000 1.181 114 Y CB -0.303 38.191 38.460 0.057 0.000 0.976 114 Y HN -0.046 nan 8.280 nan 0.000 0.520 115 L N 0.052 121.366 121.223 0.153 0.000 2.042 115 L HA -0.270 4.068 4.340 -0.003 0.000 0.210 115 L C 2.462 179.325 176.870 -0.011 0.000 1.076 115 L CA 1.864 56.755 54.840 0.085 0.000 0.749 115 L CB -0.431 41.722 42.059 0.157 0.000 0.893 115 L HN 0.309 nan 8.230 nan 0.000 0.432 116 R N -0.508 119.995 120.500 0.005 0.000 2.073 116 R HA -0.148 4.191 4.340 -0.003 0.000 0.234 116 R C 2.272 178.539 176.300 -0.054 0.000 1.134 116 R CA 1.412 57.505 56.100 -0.011 0.000 0.952 116 R CB -0.440 29.866 30.300 0.010 0.000 0.850 116 R HN 0.449 nan 8.270 nan 0.000 0.433 117 A N 0.704 123.469 122.820 -0.091 0.000 2.019 117 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 117 A C 2.140 179.614 177.584 -0.182 0.000 1.164 117 A CA 1.995 53.958 52.037 -0.124 0.000 0.644 117 A CB -0.743 18.177 19.000 -0.133 0.000 0.805 117 A HN 0.538 nan 8.150 nan 0.000 0.449 118 T N -4.211 110.181 114.554 -0.270 0.000 3.088 118 T HA 0.329 4.677 4.350 -0.003 0.000 0.259 118 T C 1.580 176.226 174.700 -0.091 0.000 1.122 118 T CA 1.122 63.091 62.100 -0.218 0.000 1.095 118 T CB -0.333 68.381 68.868 -0.256 0.000 0.930 118 T HN 1.643 nan 8.240 nan 0.000 0.508 119 G N 1.502 110.264 108.800 -0.064 0.000 2.186 119 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.266 119 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.266 119 G C 0.806 175.708 174.900 0.002 0.000 0.982 119 G CA 0.574 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 0.247 120.825 120.570 0.014 0.000 2.394 120 I HA 0.272 4.440 4.170 -0.003 0.000 0.251 120 I C 1.567 177.716 176.117 0.054 0.000 1.136 120 I CA 1.444 62.776 61.300 0.054 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 4.623 4.320 -0.003 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 0.585 19.589 19.000 0.007 0.000 1.279 121 A HN 0.106 nan 8.150 nan 0.000 0.423 122 D N -0.004 120.397 120.400 0.002 0.000 2.216 122 D HA 0.071 4.710 4.640 -0.003 0.000 0.208 122 D C 0.681 176.991 176.300 0.016 0.000 0.960 122 D CA 1.815 55.820 54.000 0.008 0.000 0.861 122 D CB 0.066 40.868 40.800 0.004 0.000 0.985 122 D HN 0.746 nan 8.370 nan 0.000 0.493 123 T N -0.829 113.725 114.554 -0.001 0.000 2.893 123 T HA 0.535 4.883 4.350 -0.003 0.000 0.293 123 T C -0.406 174.280 174.700 -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 71.473 68.868 0.007 0.000 1.043 123 T HN -0.120 nan 8.240 nan 0.000 0.461 124 V N 2.270 122.201 119.914 0.029 0.000 2.394 124 V HA 0.587 4.705 4.120 -0.003 0.000 0.282 124 V C -0.596 175.506 176.094 0.014 0.000 1.031 124 V CA -0.927 61.376 62.300 0.005 0.000 0.881 124 V CB 0.726 32.661 31.823 0.188 0.000 0.982 124 V HN 0.743 nan 8.190 nan 0.000 0.451 125 L N 5.517 126.637 121.223 -0.171 0.000 2.287 125 L HA 0.608 4.946 4.340 -0.003 0.000 0.287 125 L C -0.597 176.114 176.870 -0.265 0.000 1.022 125 L CA 0.018 54.775 54.840 -0.139 0.000 0.814 125 L CB 0.966 42.843 42.059 -0.304 0.000 1.217 125 L HN 0.499 nan 8.230 nan 0.000 0.420 126 F N 1.317 121.167 119.950 -0.167 0.000 2.469 126 F HA 0.696 5.221 4.527 -0.003 0.000 0.332 126 F C 0.853 176.570 175.800 -0.139 0.000 1.103 126 F CA -0.575 57.263 58.000 -0.271 0.000 0.979 126 F CB 2.258 40.892 39.000 -0.610 0.000 1.137 126 F HN 0.453 nan 8.300 nan 0.000 0.463 127 G N 4.017 112.856 108.800 0.064 0.000 3.712 127 G HA2 0.479 4.437 3.960 -0.003 0.000 0.327 127 G HA3 0.479 4.437 3.960 -0.003 0.000 0.327 127 G C -3.217 171.778 174.900 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 -0.249 177.110 177.300 0.099 0.000 1.230 128 P CA -0.049 63.147 63.100 0.160 0.000 0.776 128 P CB 1.248 33.088 31.700 0.234 0.000 0.888 129 E N 3.572 123.837 120.200 0.108 0.000 2.731 129 E HA 0.246 4.594 4.350 -0.003 0.000 0.220 129 E C -2.306 174.315 176.600 0.035 0.000 1.087 129 E CA -1.919 54.514 56.400 0.055 0.000 1.020 129 E CB 0.099 29.820 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 -0.548 176.906 177.300 0.256 0.000 1.235 130 P CA 0.096 63.245 63.100 0.083 0.000 0.772 130 P CB 0.805 32.451 31.700 -0.089 0.000 0.871 131 E N 2.230 122.587 120.200 0.261 0.000 2.222 131 E HA 0.652 5.000 4.350 -0.003 0.000 0.267 131 E C -0.571 176.175 176.600 0.244 0.000 0.963 131 E CA -0.634 55.860 56.400 0.156 0.000 0.837 131 E CB 1.057 30.742 29.700 -0.024 0.000 1.183 131 E HN 0.414 nan 8.360 nan 0.000 0.403 132 F N -1.015 118.828 119.950 -0.178 0.000 2.643 132 F HA 0.668 5.193 4.527 -0.002 0.000 0.314 132 F C -1.382 174.095 175.800 -0.538 0.000 1.096 132 F CA -1.364 56.392 58.000 -0.407 0.000 0.953 132 F CB 0.833 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 5.195 4.527 -0.003 0.000 0.329 133 F C -0.761 174.718 175.800 -0.535 0.000 1.091 133 F CA -0.878 56.814 58.000 -0.512 0.000 0.972 133 F CB 2.010 40.548 39.000 -0.770 0.000 1.150 133 F HN 0.389 nan 8.300 nan 0.000 0.467 134 L N 4.855 125.908 121.223 -0.284 0.000 2.384 134 L HA 0.466 4.804 4.340 -0.003 0.000 0.261 134 L C -1.239 175.605 176.870 -0.044 0.000 1.024 134 L CA -0.357 54.395 54.840 -0.147 0.000 0.899 134 L CB -0.419 41.601 42.059 -0.064 0.000 1.243 134 L HN 0.269 nan 8.230 nan 0.000 0.449 135 F N 1.225 121.267 119.950 0.154 0.000 2.411 135 F HA 0.416 4.941 4.527 -0.003 0.000 0.324 135 F C 1.461 177.326 175.800 0.107 0.000 1.086 135 F CA -0.739 57.345 58.000 0.141 0.000 1.028 135 F CB 0.610 39.700 39.000 0.151 0.000 1.284 135 F HN 0.346 nan 8.300 nan 0.000 0.501 136 D N -0.795 119.797 120.400 0.321 0.000 2.324 136 D HA 0.015 4.653 4.640 -0.003 0.000 0.212 136 D C -0.337 176.062 176.300 0.166 0.000 0.984 136 D CA 1.008 55.123 54.000 0.192 0.000 0.885 136 D CB 0.265 41.157 40.800 0.153 0.000 0.996 136 D HN 0.513 nan 8.370 nan 0.000 0.505 137 D N -0.360 120.147 120.400 0.178 0.000 2.970 137 D HA 0.389 5.027 4.640 -0.003 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 1.910 42.766 40.800 0.094 0.000 1.590 137 D HN -0.181 nan 8.370 nan 0.000 0.551 138 I N 2.853 123.480 120.570 0.095 0.000 2.468 138 I HA 0.531 4.699 4.170 -0.003 0.000 0.285 138 I C -1.544 174.586 176.117 0.022 0.000 1.039 138 I CA -0.215 61.141 61.300 0.093 0.000 1.074 138 I CB 1.141 39.281 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 -0.003 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 1.725 32.026 30.300 0.002 0.000 1.171 139 R HN 0.591 nan 8.270 nan 0.000 0.450 140 F N -1.144 118.652 119.950 -0.257 0.000 2.741 140 F HA 0.906 5.431 4.527 -0.003 0.000 0.313 140 F C -0.488 175.005 175.800 -0.512 0.000 1.153 140 F CA -1.226 56.433 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 0.626 nan 8.300 nan 0.000 0.460 141 G N -0.266 108.405 108.800 -0.216 0.000 2.377 141 G HA2 0.714 4.672 3.960 -0.003 0.000 0.297 141 G HA3 0.714 4.672 3.960 -0.003 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 1.586 nan 8.290 nan 0.000 0.583 142 A N -0.171 122.699 122.820 0.084 0.000 2.422 142 A HA 1.001 5.319 4.320 -0.003 0.000 0.302 142 A C -0.143 177.476 177.584 0.058 0.000 1.041 142 A CA 0.151 52.226 52.037 0.064 0.000 0.708 142 A CB 1.873 20.898 19.000 0.041 0.000 1.257 142 A HN 2.286 nan 8.150 nan 0.000 0.414 143 S N 1.552 117.282 115.700 0.049 0.000 2.638 143 S HA 0.488 4.957 4.470 -0.003 0.000 0.274 143 S C 0.836 175.455 174.600 0.033 0.000 1.157 143 S CA -0.018 58.204 58.200 0.037 0.000 0.826 143 S CB 0.815 64.034 63.200 0.031 0.000 1.139 143 S HN 1.308 nan 8.310 nan 0.000 0.474 144 I N 2.196 122.783 120.570 0.029 0.000 2.194 144 I HA -0.155 4.013 4.170 -0.003 0.000 0.246 144 I C 1.981 178.116 176.117 0.030 0.000 1.093 144 I CA 2.340 63.660 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 -0.315 115.393 115.700 0.012 0.000 2.603 145 S HA 0.419 4.887 4.470 -0.003 0.000 0.220 145 S C 0.629 175.205 174.600 -0.041 0.000 0.967 145 S CA 0.120 58.315 58.200 -0.008 0.000 0.920 145 S CB -0.046 63.142 63.200 -0.019 0.000 0.773 145 S HN 0.742 nan 8.310 nan 0.000 0.529 146 G N 0.114 108.900 108.800 -0.024 0.000 2.356 146 G HA2 0.414 4.372 3.960 -0.003 0.000 0.288 146 G HA3 0.414 4.372 3.960 -0.003 0.000 0.288 146 G C -1.217 173.686 174.900 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 -0.003 0.000 0.270 147 S C -1.120 173.551 174.600 0.119 0.000 1.152 147 S CA 0.004 58.246 58.200 0.070 0.000 0.835 147 S CB 2.225 65.438 63.200 0.021 0.000 1.115 147 S HN 2.428 nan 8.310 nan 0.000 0.459 148 H N -0.972 118.084 119.070 -0.023 0.000 3.037 148 H HA 0.815 5.369 4.556 -0.003 0.000 0.336 148 H C -2.098 173.246 175.328 0.028 0.000 1.323 148 H CA -0.881 55.151 56.048 -0.026 0.000 1.159 148 H CB 0.989 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 4.917 4.120 -0.003 0.000 0.308 149 V C -1.331 174.755 176.094 -0.013 0.000 1.099 149 V CA 0.077 62.335 62.300 -0.070 0.000 0.920 149 V CB 1.455 33.234 31.823 -0.073 0.000 1.014 149 V HN 1.327 nan 8.190 nan 0.000 0.425 150 A N 7.321 130.143 122.820 0.002 0.000 2.411 150 A HA 0.826 5.144 4.320 -0.003 0.000 0.285 150 A C -1.048 176.483 177.584 -0.088 0.000 1.129 150 A CA -0.419 51.595 52.037 -0.038 0.000 0.736 150 A CB 0.921 19.944 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 -0.003 0.000 0.294 151 I C -0.759 175.308 176.117 -0.083 0.000 0.987 151 I CA -0.225 60.889 61.300 -0.310 0.000 1.225 151 I CB 1.903 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 -0.003 0.000 0.224 152 D C -1.760 174.683 176.300 0.239 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 2.109 122.660 120.400 0.251 0.000 2.736 153 D HA 0.208 4.847 4.640 -0.003 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 0.278 0.000 1.587 153 D HN 0.227 nan 8.370 nan 0.000 0.463 154 I N 2.042 122.637 120.570 0.042 0.000 2.315 154 I HA -0.140 4.029 4.170 -0.003 0.000 0.251 154 I C 1.316 177.383 176.117 -0.084 0.000 1.125 154 I CA 1.787 63.071 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 0.280 120.437 120.200 -0.071 0.000 2.489 155 E HA 0.113 4.461 4.350 -0.003 0.000 0.193 155 E C 0.939 177.396 176.600 -0.239 0.000 1.057 155 E CA 0.199 56.550 56.400 -0.082 0.000 0.866 155 E CB -0.182 29.536 29.700 0.030 0.000 0.916 155 E HN 0.571 nan 8.360 nan 0.000 0.500 156 G N 0.658 109.135 108.800 -0.538 0.000 2.354 156 G HA2 0.189 4.147 3.960 -0.003 0.000 0.266 156 G HA3 0.189 4.147 3.960 -0.003 0.000 0.266 156 G C 1.007 175.377 174.900 -0.882 0.000 1.242 156 G CA 0.201 44.529 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 -0.420 0.000 1.997 157 A HA -0.176 4.142 4.320 -0.003 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 -0.727 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 -0.350 120.986 121.300 0.059 0.000 2.468 158 W HA -0.053 4.605 4.660 -0.003 0.000 0.262 158 W C 0.983 177.530 176.519 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 0.818 119.444 118.700 -0.124 0.000 2.449 159 N HA -0.094 4.644 4.740 -0.003 0.000 0.191 159 N C 1.828 177.381 175.510 0.071 0.000 1.161 159 N CA 0.803 53.864 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 -0.320 115.406 115.700 0.044 0.000 2.419 160 S HA -0.191 4.277 4.470 -0.003 0.000 0.235 160 S C 1.887 176.513 174.600 0.044 0.000 1.019 160 S CA 1.422 59.647 58.200 0.041 0.000 0.982 160 S CB -0.368 62.850 63.200 0.030 0.000 0.789 160 S HN 0.364 nan 8.310 nan 0.000 0.490 161 S N 0.118 115.846 115.700 0.046 0.000 2.524 161 S HA 0.149 4.617 4.470 -0.003 0.000 0.216 161 S C 0.612 175.205 174.600 -0.011 0.000 0.987 161 S CA -0.214 58.001 58.200 0.024 0.000 0.909 161 S CB -0.674 62.545 63.200 0.032 0.000 0.781 161 S HN 0.391 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 -0.003 0.000 0.301 162 T C -0.111 174.436 174.700 -0.256 0.000 1.001 162 T CA 0.063 62.041 62.100 -0.204 0.000 1.147 162 T CB 0.467 69.074 68.868 -0.436 0.000 0.931 162 T HN 0.309 nan 8.240 nan 0.000 0.541 163 K N 2.739 122.998 120.400 -0.236 0.000 2.297 163 K HA 0.168 4.486 4.320 -0.003 0.000 0.286 163 K C -0.294 176.156 176.600 -0.251 0.000 1.053 163 K CA -0.173 56.023 56.287 -0.151 0.000 0.940 163 K CB 0.650 33.102 32.500 -0.080 0.000 1.019 163 K HN 0.634 nan 8.250 nan 0.000 0.475 164 Y N 1.147 121.452 120.300 0.009 0.000 2.445 164 Y HA -0.068 4.481 4.550 -0.003 0.000 0.247 164 Y C 1.314 177.219 175.900 0.009 0.000 1.129 164 Y CA 0.189 58.295 58.100 0.010 0.000 1.251 164 Y CB 0.293 38.758 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 4.039 4.350 -0.003 0.000 0.271 165 E C 1.554 178.200 176.600 0.077 0.000 0.767 165 E CA 1.536 57.987 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 0.692 109.548 108.800 0.094 0.000 2.464 166 G HA2 0.404 4.362 3.960 -0.003 0.000 0.217 166 G HA3 0.404 4.362 3.960 -0.003 0.000 0.217 166 G C 1.012 175.943 174.900 0.052 0.000 1.138 166 G CA 0.485 45.617 45.100 0.053 0.000 0.793 166 G HN 1.346 nan 8.290 nan 0.000 0.539 167 G N -0.950 107.904 108.800 0.088 0.000 2.406 167 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.680 167 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.680 167 G C 0.135 175.102 174.900 0.112 0.000 1.338 167 G CA 0.226 45.375 45.100 0.081 0.000 0.941 167 G HN 0.148 nan 8.290 nan 0.000 0.633 168 N N 0.246 119.016 118.700 0.116 0.000 2.409 168 N HA -0.054 4.684 4.740 -0.003 0.000 0.174 168 N C 1.529 177.054 175.510 0.025 0.000 1.037 168 N CA 1.356 54.502 53.050 0.160 0.000 0.898 168 N CB -0.238 38.360 38.487 0.186 0.000 1.010 168 N HN 0.606 nan 8.380 nan 0.000 0.445 169 K N -1.355 119.044 120.400 -0.002 0.000 3.580 169 K HA -0.219 4.100 4.320 -0.003 0.000 0.288 169 K C 1.096 177.619 176.600 -0.128 0.000 1.160 169 K CA 1.332 57.602 56.287 -0.029 0.000 1.053 169 K CB -2.227 30.272 32.500 -0.002 0.000 1.362 169 K HN 0.422 nan 8.250 nan 0.000 0.436 170 G N 1.181 109.904 108.800 -0.129 0.000 2.230 170 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.270 170 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.270 170 G C 0.036 174.743 174.900 -0.321 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 0.182 119.242 119.070 -0.016 0.000 2.723 171 H HA 0.600 5.154 4.556 -0.003 0.000 0.294 171 H C 0.673 175.983 175.328 -0.030 0.000 1.079 171 H CA 0.221 56.257 56.048 -0.020 0.000 1.411 171 H CB 0.911 30.660 29.762 -0.021 0.000 1.439 171 H HN 0.483 nan 8.280 nan 0.000 0.474 172 R N 3.727 124.256 120.500 0.048 0.000 2.594 172 R HA 0.233 4.571 4.340 -0.003 0.000 0.265 172 R C -3.010 173.285 176.300 -0.007 0.000 1.070 172 R CA -1.667 54.433 56.100 0.000 0.000 0.909 172 R CB 2.151 32.429 30.300 -0.035 0.000 1.243 172 R HN 0.374 nan 8.270 nan 0.000 0.455 173 P HA 0.110 nan 4.420 nan 0.000 0.271 173 P C 0.034 177.333 177.300 -0.002 0.000 1.233 173 P CA 0.036 63.116 63.100 -0.033 0.000 0.764 173 P CB 1.093 32.742 31.700 -0.086 0.000 0.825 174 G N 2.156 110.964 108.800 0.014 0.000 2.647 174 G HA2 0.167 4.125 3.960 -0.003 0.000 0.271 174 G HA3 0.167 4.125 3.960 -0.003 0.000 0.271 174 G C 1.353 176.291 174.900 0.063 0.000 1.300 174 G CA -0.040 45.081 45.100 0.036 0.000 0.997 174 G HN 0.375 nan 8.290 nan 0.000 0.533 175 V N -1.888 118.078 119.914 0.086 0.000 2.255 175 V HA -0.025 4.093 4.120 -0.003 0.000 0.247 175 V C 1.829 177.982 176.094 0.099 0.000 1.051 175 V CA 2.102 64.471 62.300 0.115 0.000 1.018 175 V CB -0.593 31.298 31.823 0.114 0.000 0.641 175 V HN 0.548 nan 8.190 nan 0.000 0.445 176 K N 0.981 121.421 120.400 0.067 0.000 2.570 176 K HA 0.367 4.685 4.320 -0.003 0.000 0.210 176 K C 1.263 177.895 176.600 0.054 0.000 1.048 176 K CA 0.473 56.795 56.287 0.059 0.000 1.167 176 K CB 0.411 32.928 32.500 0.030 0.000 0.892 176 K HN 0.634 nan 8.250 nan 0.000 0.480 177 G N -0.217 108.614 108.800 0.053 0.000 3.502 177 G HA2 0.019 3.978 3.960 -0.003 0.000 0.267 177 G HA3 0.019 3.978 3.960 -0.003 0.000 0.267 177 G C 0.976 175.876 174.900 0.000 0.000 1.090 177 G CA -0.245 44.876 45.100 0.035 0.000 0.795 177 G HN 0.327 nan 8.290 nan 0.000 0.535 178 G N -0.168 108.632 108.800 -0.001 0.000 2.650 178 G HA2 -0.081 3.878 3.960 -0.003 0.000 0.214 178 G HA3 -0.081 3.878 3.960 -0.003 0.000 0.214 178 G C 0.292 175.117 174.900 -0.125 0.000 1.136 178 G CA -0.157 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 1.057 121.319 120.300 -0.064 0.000 2.620 179 Y HA 0.354 4.903 4.550 -0.003 0.000 0.352 179 Y C 0.267 176.181 175.900 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 37.933 38.460 -0.238 0.000 1.321 179 Y HN 0.181 nan 8.280 nan 0.000 0.501 180 F N 1.315 121.078 119.950 -0.313 0.000 2.544 180 F HA -0.216 4.309 4.527 -0.003 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 36.374 39.000 -0.329 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 0.064 177.339 177.300 -0.042 0.000 1.209 181 P CA -0.124 62.971 63.100 -0.007 0.000 0.776 181 P CB 0.762 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 -0.003 0.000 0.306 182 V C -2.241 173.821 176.094 -0.054 0.000 1.088 182 V CA -1.889 60.376 62.300 -0.059 0.000 1.129 182 V CB -1.035 30.752 31.823 -0.061 0.000 1.014 182 V HN 0.433 nan 8.190 nan 0.000 0.486 183 P HA 0.078 nan 4.420 nan 0.000 0.266 183 P C -1.784 175.467 177.300 -0.082 0.000 1.186 183 P CA -0.430 62.642 63.100 -0.046 0.000 0.767 183 P CB -0.128 31.552 31.700 -0.034 0.000 0.820 184 P HA -0.018 nan 4.420 nan 0.000 0.245 184 P C 0.937 178.231 177.300 -0.010 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 0.762 120.669 119.914 -0.013 0.000 2.407 185 V HA -0.148 3.970 4.120 -0.003 0.000 0.248 185 V C 1.192 177.284 176.094 -0.002 0.000 1.055 185 V CA 1.821 64.131 62.300 0.017 0.000 1.049 185 V CB -1.115 30.708 31.823 -0.001 0.000 0.662 185 V HN 0.204 nan 8.190 nan 0.000 0.455 186 D N -0.196 120.201 120.400 -0.005 0.000 2.411 186 D HA 0.106 4.744 4.640 -0.003 0.000 0.225 186 D C 1.362 177.694 176.300 0.053 0.000 1.156 186 D CA 0.603 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 2.611 118.348 115.700 0.062 0.000 2.481 187 S HA -0.059 4.410 4.470 -0.003 0.000 0.231 187 S C 1.533 176.129 174.600 -0.007 0.000 0.996 187 S CA 0.484 58.698 58.200 0.023 0.000 0.942 187 S CB 0.022 63.233 63.200 0.018 0.000 0.768 187 S HN 0.392 nan 8.310 nan 0.000 0.520 188 A N 0.436 123.245 122.820 -0.020 0.000 2.415 188 A HA 0.401 4.719 4.320 -0.003 0.000 0.248 188 A C 1.805 179.307 177.584 -0.137 0.000 1.299 188 A CA 0.187 52.159 52.037 -0.109 0.000 0.899 188 A CB -0.348 18.552 19.000 -0.166 0.000 0.997 188 A HN 0.461 nan 8.150 nan 0.000 0.506 189 Q N 1.130 120.892 119.800 -0.064 0.000 2.045 189 Q HA -0.217 4.121 4.340 -0.003 0.000 0.206 189 Q C 1.080 177.021 176.000 -0.098 0.000 0.991 189 Q CA 2.528 58.309 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 0.582 nan 8.270 nan 0.000 0.418 190 D N -0.496 119.853 120.400 -0.085 0.000 2.144 190 D HA -0.107 4.531 4.640 -0.003 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 -0.108 40.715 40.800 0.038 0.000 0.955 190 D HN 0.408 nan 8.370 nan 0.000 0.465 191 I N 0.617 120.881 120.570 -0.510 0.000 2.202 191 I HA -0.194 3.974 4.170 -0.003 0.000 0.242 191 I C 2.508 178.324 176.117 -0.503 0.000 1.091 191 I CA 0.863 61.654 61.300 -0.848 0.000 1.368 191 I CB -0.177 37.342 38.000 -0.802 0.000 1.058 191 I HN -0.112 nan 8.210 nan 0.000 0.410 192 R N 0.516 120.753 120.500 -0.438 0.000 2.075 192 R HA -0.093 4.245 4.340 -0.003 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 29.428 30.300 -0.743 0.000 0.858 192 R HN 0.252 nan 8.270 nan 0.000 0.435 193 S N 0.824 116.196 115.700 -0.546 0.000 2.383 193 S HA -0.150 4.318 4.470 -0.003 0.000 0.229 193 S C 1.748 176.297 174.600 -0.084 0.000 1.030 193 S CA 1.044 59.145 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 0.818 120.956 120.200 -0.103 0.000 2.077 194 E HA -0.103 4.245 4.350 -0.003 0.000 0.193 194 E C 2.023 178.598 176.600 -0.041 0.000 0.989 194 E CA 0.943 57.328 56.400 -0.024 0.000 0.800 194 E CB -0.182 29.544 29.700 0.043 0.000 0.746 194 E HN 0.538 nan 8.360 nan 0.000 0.452 195 M N -0.261 119.265 119.600 -0.123 0.000 2.117 195 M HA -0.209 4.270 4.480 -0.003 0.000 0.262 195 M C 2.628 178.876 176.300 -0.087 0.000 1.065 195 M CA 1.110 56.334 55.300 -0.128 0.000 1.114 195 M CB -0.358 32.113 32.600 -0.215 0.000 1.361 195 M HN 0.221 nan 8.290 nan 0.000 0.408 196 C N 0.426 119.690 119.300 -0.061 0.000 2.432 196 C HA -0.117 4.342 4.460 -0.003 0.000 0.277 196 C C 2.689 177.684 174.990 0.009 0.000 1.249 196 C CA 0.642 59.666 59.018 0.010 0.000 1.725 196 C CB -1.099 26.694 27.740 0.088 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 4.210 4.340 -0.003 0.000 0.208 197 L C 2.563 179.422 176.870 -0.018 0.000 1.073 197 L CA 1.267 56.108 54.840 0.002 0.000 0.745 197 L CB -0.877 41.187 42.059 0.008 0.000 0.894 197 L HN 0.204 nan 8.230 nan 0.000 0.432 198 V N -0.451 119.446 119.914 -0.028 0.000 2.515 198 V HA -0.275 3.843 4.120 -0.003 0.000 0.250 198 V C 2.481 178.544 176.094 -0.053 0.000 1.058 198 V CA 1.609 63.869 62.300 -0.067 0.000 1.064 198 V CB -0.361 31.424 31.823 -0.063 0.000 0.675 198 V HN 0.385 nan 8.190 nan 0.000 0.461 199 M N -0.692 118.892 119.600 -0.027 0.000 2.117 199 M HA -0.189 4.290 4.480 -0.003 0.000 0.262 199 M C 2.250 178.553 176.300 0.005 0.000 1.065 199 M CA 1.839 57.138 55.300 -0.003 0.000 1.114 199 M CB -0.433 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 -0.120 120.081 120.200 0.001 0.000 2.106 200 E HA -0.255 4.093 4.350 -0.003 0.000 0.192 200 E C 1.943 178.535 176.600 -0.012 0.000 0.984 200 E CA 1.002 57.402 56.400 -0.000 0.000 0.806 200 E CB -0.259 29.442 29.700 0.003 0.000 0.750 200 E HN 0.574 nan 8.360 nan 0.000 0.458 201 Q N 0.072 119.856 119.800 -0.028 0.000 2.291 201 Q HA -0.101 4.237 4.340 -0.003 0.000 0.206 201 Q C 1.630 177.601 176.000 -0.048 0.000 0.976 201 Q CA 0.936 56.713 55.803 -0.043 0.000 0.875 201 Q CB 0.131 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 -0.003 0.000 0.247 202 M C 0.616 176.916 176.300 -0.001 0.000 1.117 202 M CA 0.612 55.897 55.300 -0.025 0.000 0.995 202 M CB 1.269 33.862 32.600 -0.011 0.000 1.480 202 M HN 0.357 nan 8.290 nan 0.000 0.485 203 G N 1.166 109.966 108.800 -0.000 0.000 2.134 203 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.209 203 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.209 203 G C -0.440 174.464 174.900 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 0.113 121.346 121.223 0.016 0.000 2.375 204 L HA 0.775 5.113 4.340 -0.003 0.000 0.268 204 L C 0.552 177.427 176.870 0.009 0.000 1.058 204 L CA -0.991 53.863 54.840 0.024 0.000 0.803 204 L CB 1.997 44.096 42.059 0.067 0.000 1.212 204 L HN -0.033 nan 8.230 nan 0.000 0.451 205 V N 2.467 122.378 119.914 -0.006 0.000 2.334 205 V HA 0.334 4.452 4.120 -0.003 0.000 0.281 205 V C -0.175 175.928 176.094 0.015 0.000 1.016 205 V CA -0.811 61.480 62.300 -0.014 0.000 0.832 205 V CB 1.591 33.377 31.823 -0.062 0.000 0.999 205 V HN 0.428 nan 8.190 nan 0.000 0.439 206 V N 5.133 125.069 119.914 0.037 0.000 2.637 206 V HA 0.183 4.301 4.120 -0.003 0.000 0.296 206 V C 1.076 177.198 176.094 0.046 0.000 1.046 206 V CA 0.207 62.547 62.300 0.067 0.000 1.066 206 V CB 1.189 33.062 31.823 0.083 0.000 0.968 206 V HN 0.964 nan 8.190 nan 0.000 0.483 207 E N 2.632 122.868 120.200 0.060 0.000 2.290 207 E HA 0.479 4.827 4.350 -0.003 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 1.009 30.739 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 -0.003 0.000 0.292 208 A C -1.826 175.839 177.584 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 5.444 4.556 -0.003 0.000 0.361 209 H C -0.888 174.461 175.328 0.035 0.000 1.108 209 H CA -0.335 55.731 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 -0.635 118.523 119.070 0.146 0.000 3.014 210 H HA 0.329 4.883 4.556 -0.003 0.000 0.337 210 H C -1.236 174.125 175.328 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 1.206 120.315 119.070 0.065 0.000 2.732 211 H HA 0.180 4.734 4.556 -0.003 0.000 0.351 211 H C -0.172 175.230 175.328 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 2.448 122.789 120.200 0.236 0.000 2.700 212 E HA 0.077 4.426 4.350 -0.003 0.000 0.253 212 E C 1.375 178.222 176.600 0.411 0.000 1.175 212 E CA -0.707 55.882 56.400 0.316 0.000 1.010 212 E CB 1.280 30.974 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 -0.152 3.966 4.120 -0.003 0.000 0.248 213 V C 0.967 177.167 176.094 0.178 0.000 1.055 213 V CA 1.681 64.107 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 -0.107 122.825 122.820 0.187 0.000 2.425 214 A HA 0.371 4.689 4.320 -0.003 0.000 0.249 214 A C 0.709 178.479 177.584 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 19.438 19.000 0.433 0.000 1.019 214 A HN 0.324 nan 8.150 nan 0.000 0.490 215 T N 0.863 115.577 114.554 0.267 0.000 2.640 215 T HA 0.356 4.704 4.350 -0.003 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 -0.059 68.885 68.868 0.127 0.000 1.017 215 T HN 2.380 nan 8.240 nan 0.000 0.530 216 A N -0.026 122.881 122.820 0.144 0.000 2.822 216 A HA 0.090 4.408 4.320 -0.003 0.000 0.287 216 A C 1.407 179.280 177.584 0.481 0.000 1.479 216 A CA 1.404 53.585 52.037 0.241 0.000 0.779 216 A CB -2.293 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 -2.010 106.961 108.800 0.284 0.000 2.204 217 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.244 217 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.244 217 G C -0.177 174.553 174.900 -0.282 0.000 1.062 217 G CA 0.787 45.909 45.100 0.037 0.000 0.798 217 G HN 1.538 nan 8.290 nan 0.000 0.496 218 Q N -0.358 119.181 119.800 -0.434 0.000 2.286 218 Q HA 0.523 4.861 4.340 -0.003 0.000 0.257 218 Q C 0.247 175.691 176.000 -0.927 0.000 0.941 218 Q CA 0.004 55.224 55.803 -0.972 0.000 0.912 218 Q CB 0.384 28.619 28.738 -0.838 0.000 1.192 218 Q HN 0.583 nan 8.270 nan 0.000 0.410 219 N N 1.908 119.936 118.700 -1.120 0.000 2.455 219 N HA 0.389 5.127 4.740 -0.003 0.000 0.278 219 N C -1.872 172.990 175.510 -1.080 0.000 1.291 219 N CA -0.737 51.638 53.050 -1.126 0.000 0.780 219 N CB 1.994 39.700 38.487 -1.301 0.000 1.520 219 N HN 0.455 nan 8.380 nan 0.000 0.486 220 E N 0.767 120.562 120.200 -0.674 0.000 2.291 220 E HA 0.376 4.725 4.350 -0.003 0.000 0.276 220 E C -1.841 174.712 176.600 -0.078 0.000 0.896 220 E CA -0.533 55.676 56.400 -0.318 0.000 0.774 220 E CB 1.579 31.035 29.700 -0.406 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 4.645 4.120 -0.003 0.000 0.278 221 V C 0.148 176.451 176.094 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 33.022 31.823 0.304 0.000 0.999 221 V HN 0.759 nan 8.190 nan 0.000 0.447 222 A N 3.834 126.791 122.820 0.228 0.000 2.366 222 A HA 0.683 5.001 4.320 -0.003 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 0.720 19.822 19.000 0.171 0.000 1.064 222 A HN 0.678 nan 8.150 nan 0.000 0.499 223 T N 1.815 116.443 114.554 0.124 0.000 2.886 223 T HA 0.386 4.734 4.350 -0.003 0.000 0.292 223 T C 0.030 174.761 174.700 0.051 0.000 1.012 223 T CA -0.590 61.571 62.100 0.101 0.000 0.982 223 T CB 0.645 69.603 68.868 0.150 0.000 1.018 223 T HN 0.780 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 -0.003 0.000 0.275 224 R C 0.422 176.648 176.300 -0.124 0.000 1.018 224 R CA -0.240 55.809 56.100 -0.084 0.000 1.072 224 R CB 0.087 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 2.557 122.494 119.950 -0.022 0.000 2.646 225 F HA 0.144 4.669 4.527 -0.003 0.000 0.321 225 F C 0.104 175.898 175.800 -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 -1.757 117.125 118.700 0.303 0.000 3.179 226 N HA 0.192 4.930 4.740 -0.003 0.000 0.250 226 N C -1.534 174.122 175.510 0.242 0.000 1.507 226 N CA 0.009 53.182 53.050 0.204 0.000 0.883 226 N CB 1.872 40.400 38.487 0.070 0.000 1.435 226 N HN 0.954 nan 8.380 nan 0.000 0.532 227 T N -0.993 113.663 114.554 0.170 0.000 2.918 227 T HA 0.159 4.508 4.350 -0.003 0.000 0.302 227 T C 1.860 176.653 174.700 0.156 0.000 1.045 227 T CA -0.145 62.049 62.100 0.157 0.000 1.114 227 T CB 0.668 69.606 68.868 0.116 0.000 0.965 227 T HN 0.560 nan 8.240 nan 0.000 0.540 228 M N 1.956 121.673 119.600 0.196 0.000 2.706 228 M HA -0.237 4.241 4.480 -0.003 0.000 0.266 228 M C 2.222 178.578 176.300 0.093 0.000 1.060 228 M CA 2.839 58.188 55.300 0.081 0.000 1.070 228 M CB -1.112 31.558 32.600 0.117 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 -0.003 0.000 0.269 229 T C 1.802 176.605 174.700 0.172 0.000 1.052 229 T CA 1.404 63.620 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 0.789 121.265 120.400 0.125 0.000 2.103 230 K HA -0.051 4.267 4.320 -0.003 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 0.915 121.370 120.400 0.092 0.000 2.057 231 K HA -0.012 4.306 4.320 -0.003 0.000 0.206 231 K C 1.756 178.425 176.600 0.115 0.000 1.050 231 K CA 1.427 57.771 56.287 0.096 0.000 0.935 231 K CB -0.411 32.139 32.500 0.084 0.000 0.715 231 K HN 0.150 nan 8.250 nan 0.000 0.439 232 A N 1.258 124.134 122.820 0.094 0.000 1.908 232 A HA -0.200 4.119 4.320 -0.003 0.000 0.218 232 A C 1.645 179.009 177.584 -0.366 0.000 1.181 232 A CA 2.141 54.015 52.037 -0.271 0.000 0.627 232 A CB -0.724 17.909 19.000 -0.613 0.000 0.818 232 A HN 0.445 nan 8.150 nan 0.000 0.445 233 D N -0.090 120.267 120.400 -0.071 0.000 2.144 233 D HA -0.139 4.499 4.640 -0.003 0.000 0.199 233 D C 1.776 178.093 176.300 0.028 0.000 0.984 233 D CA 1.375 55.411 54.000 0.060 0.000 0.834 233 D CB -0.558 40.329 40.800 0.144 0.000 0.955 233 D HN 0.654 nan 8.370 nan 0.000 0.465 234 E N 0.178 120.399 120.200 0.035 0.000 2.153 234 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 234 E C 2.056 178.689 176.600 0.054 0.000 0.988 234 E CA 0.297 56.730 56.400 0.054 0.000 0.811 234 E CB 0.118 29.852 29.700 0.057 0.000 0.746 234 E HN 0.226 nan 8.360 nan 0.000 0.466 235 I N 1.396 121.957 120.570 -0.016 0.000 2.252 235 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 235 I C 2.350 178.433 176.117 -0.057 0.000 1.102 235 I CA 1.252 62.507 61.300 -0.075 0.000 1.385 235 I CB -1.006 36.892 38.000 -0.170 0.000 1.064 235 I HN 0.131 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 -0.130 4.208 4.340 -0.003 0.000 0.202 236 Q C 2.388 178.417 176.000 0.048 0.000 0.977 236 Q CA 1.422 57.213 55.803 -0.020 0.000 0.850 236 Q CB -0.247 28.500 28.738 0.016 0.000 0.901 236 Q HN 0.515 nan 8.270 nan 0.000 0.429 237 I N -0.340 120.275 120.570 0.075 0.000 2.252 237 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 237 I C 2.299 178.512 176.117 0.161 0.000 1.102 237 I CA 0.927 62.304 61.300 0.128 0.000 1.385 237 I CB -0.386 37.673 38.000 0.097 0.000 1.064 237 I HN 0.099 nan 8.210 nan 0.000 0.414 238 Y N 2.256 122.553 120.300 -0.006 0.000 2.053 238 Y HA -0.352 4.197 4.550 -0.003 0.000 0.277 238 Y C 2.548 178.393 175.900 -0.092 0.000 1.159 238 Y CA 1.869 59.946 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 -1.212 119.215 120.400 0.045 0.000 2.063 239 K HA -0.271 4.047 4.320 -0.003 0.000 0.208 239 K C 2.028 178.580 176.600 -0.080 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 1.563 121.828 120.300 -0.060 0.000 2.200 240 Y HA -0.224 4.324 4.550 -0.003 0.000 0.290 240 Y C 2.014 177.910 175.900 -0.006 0.000 1.137 240 Y CA 1.007 59.112 58.100 0.009 0.000 1.163 240 Y CB -0.295 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 -1.018 118.882 119.914 -0.023 0.000 2.307 241 V HA -0.290 3.828 4.120 -0.003 0.000 0.245 241 V C 2.398 178.344 176.094 -0.247 0.000 1.045 241 V CA 1.709 63.980 62.300 -0.049 0.000 1.024 241 V CB -0.901 30.923 31.823 0.001 0.000 0.651 241 V HN 0.320 nan 8.190 nan 0.000 0.449 242 V N -0.239 119.438 119.914 -0.394 0.000 2.287 242 V HA -0.345 3.773 4.120 -0.003 0.000 0.248 242 V C 2.256 178.117 176.094 -0.389 0.000 1.053 242 V CA 2.535 64.492 62.300 -0.573 0.000 1.027 242 V CB -0.874 30.431 31.823 -0.863 0.000 0.646 242 V HN 0.670 nan 8.190 nan 0.000 0.447 243 H N -0.320 118.613 119.070 -0.228 0.000 2.319 243 H HA -0.157 4.397 4.556 -0.003 0.000 0.299 243 H C 2.273 177.415 175.328 -0.310 0.000 1.092 243 H CA 1.920 57.849 56.048 -0.198 0.000 1.302 243 H CB 0.018 29.719 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 -0.003 0.000 0.178 244 N C 1.749 176.919 175.510 -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 37.724 38.487 -1.697 0.000 0.984 244 N HN 0.021 nan 8.380 nan 0.000 0.434 245 V N 0.983 120.689 119.914 -0.347 0.000 2.358 245 V HA -0.170 3.948 4.120 -0.003 0.000 0.246 245 V C 2.287 178.439 176.094 0.096 0.000 1.047 245 V CA 1.798 64.100 62.300 0.003 0.000 1.035 245 V CB -0.919 30.925 31.823 0.035 0.000 0.658 245 V HN 0.330 nan 8.190 nan 0.000 0.452 246 A N -0.819 121.979 122.820 -0.037 0.000 1.892 246 A HA -0.334 3.985 4.320 -0.003 0.000 0.218 246 A C 2.253 179.895 177.584 0.096 0.000 1.188 246 A CA 2.245 54.290 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 -0.238 118.807 119.070 -0.042 0.000 2.352 247 H HA -0.074 4.480 4.556 -0.003 0.000 0.299 247 H C 2.291 177.609 175.328 -0.017 0.000 1.097 247 H CA 1.855 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 4.210 4.340 -0.003 0.000 0.234 248 R C 1.967 178.199 176.300 -0.113 0.000 1.123 248 R CA 1.120 57.215 56.100 -0.007 0.000 0.975 248 R CB -0.261 30.059 30.300 0.034 0.000 0.866 248 R HN 0.245 nan 8.270 nan 0.000 0.446 249 F N -0.195 119.715 119.950 -0.066 0.000 2.811 249 F HA 0.141 4.666 4.527 -0.003 0.000 0.301 249 F C 1.636 177.393 175.800 -0.072 0.000 1.151 249 F CA 0.924 58.890 58.000 -0.057 0.000 1.412 249 F CB 0.356 39.329 39.000 -0.044 0.000 1.113 249 F HN 0.240 nan 8.300 nan 0.000 0.579 250 G N 0.009 108.806 108.800 -0.005 0.000 2.159 250 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.256 250 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.256 250 G C 0.623 175.522 174.900 -0.002 0.000 0.977 250 G CA -0.132 44.935 45.100 -0.054 0.000 0.652 250 G HN 0.223 nan 8.290 nan 0.000 0.531 251 K N -0.198 120.229 120.400 0.044 0.000 2.177 251 K HA 0.689 5.008 4.320 -0.003 0.000 0.238 251 K C -0.326 176.315 176.600 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 34.069 32.500 0.073 0.000 1.127 251 K HN 0.157 nan 8.250 nan 0.000 0.469 252 T N -0.242 114.378 114.554 0.111 0.000 2.841 252 T HA 0.581 4.929 4.350 -0.003 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 69.872 68.868 0.180 0.000 0.962 252 T HN 0.569 nan 8.240 nan 0.000 0.438 253 A N 3.430 126.289 122.820 0.065 0.000 2.312 253 A HA 0.818 5.136 4.320 -0.003 0.000 0.328 253 A C 0.138 177.737 177.584 0.025 0.000 1.158 253 A CA -0.676 51.343 52.037 -0.030 0.000 0.821 253 A CB 1.557 20.460 19.000 -0.161 0.000 1.170 253 A HN 0.814 nan 8.150 nan 0.000 0.490 254 T N 0.472 114.952 114.554 -0.123 0.000 2.916 254 T HA 0.546 4.894 4.350 -0.003 0.000 0.298 254 T C -0.868 173.746 174.700 -0.144 0.000 1.031 254 T CA -0.274 61.826 62.100 0.000 0.000 0.993 254 T CB 0.297 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 3.745 123.843 119.950 0.246 0.000 2.660 255 F HA 0.347 4.872 4.527 -0.003 0.000 0.302 255 F C 1.239 177.161 175.800 0.203 0.000 1.103 255 F CA -0.593 57.535 58.000 0.214 0.000 1.340 255 F CB -0.054 39.042 39.000 0.160 0.000 1.048 255 F HN 0.509 nan 8.300 nan 0.000 0.551 256 M N -0.130 119.651 119.600 0.301 0.000 2.238 256 M HA 0.298 4.776 4.480 -0.003 0.000 0.347 256 M C -2.010 174.435 176.300 0.241 0.000 1.173 256 M CA -1.495 53.946 55.300 0.235 0.000 1.147 256 M CB 0.681 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 1.581 64.798 63.100 0.194 0.000 0.853 257 P CB 0.138 31.913 31.700 0.126 0.000 0.788 258 K N -1.012 119.491 120.400 0.171 0.000 2.827 258 K HA 0.220 4.539 4.320 -0.003 0.000 0.186 258 K C -2.236 174.425 176.600 0.102 0.000 1.093 258 K CA -1.937 54.442 56.287 0.154 0.000 0.993 258 K CB 0.429 33.014 32.500 0.142 0.000 1.199 258 K HN -0.089 nan 8.250 nan 0.000 0.598 259 P HA 0.015 nan 4.420 nan 0.000 0.224 259 P C -0.224 177.052 177.300 -0.041 0.000 1.157 259 P CA 0.507 63.603 63.100 -0.006 0.000 0.799 259 P CB 0.489 32.194 31.700 0.008 0.000 0.809 260 M N -0.442 119.136 119.600 -0.036 0.000 2.253 260 M HA 0.333 4.811 4.480 -0.003 0.000 0.314 260 M C -0.623 175.742 176.300 0.108 0.000 1.019 260 M CA -1.145 54.162 55.300 0.012 0.000 0.932 260 M CB 2.462 35.063 32.600 0.001 0.000 1.606 260 M HN -0.258 nan 8.290 nan 0.000 0.430 261 F N 2.389 122.344 119.950 0.008 0.000 2.443 261 F HA 0.536 5.061 4.527 -0.003 0.000 0.353 261 F C 1.072 176.901 175.800 0.047 0.000 1.101 261 F CA 1.390 59.411 58.000 0.035 0.000 1.226 261 F CB 0.815 39.830 39.000 0.026 0.000 1.140 261 F HN 0.825 nan 8.300 nan 0.000 0.557 262 G N 2.952 111.251 108.800 -0.836 0.000 2.176 262 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.232 262 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.232 262 G C -0.609 174.184 174.900 -0.178 0.000 0.986 262 G CA 0.104 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 -0.716 119.633 120.400 -0.085 0.000 2.643 263 D HA 0.302 4.940 4.640 -0.003 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 -0.551 118.245 118.700 0.160 0.000 2.292 264 N HA 0.217 4.955 4.740 -0.003 0.000 0.242 264 N C -0.059 175.631 175.510 0.300 0.000 1.243 264 N CA 0.668 53.829 53.050 0.185 0.000 0.851 264 N CB 0.432 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 0.257 109.198 108.800 0.233 0.000 2.461 265 G HA2 0.312 4.270 3.960 -0.003 0.000 0.329 265 G HA3 0.312 4.270 3.960 -0.003 0.000 0.329 265 G C -0.979 174.071 174.900 0.250 0.000 1.170 265 G CA -0.448 44.823 45.100 0.284 0.000 0.935 265 G HN 0.464 nan 8.290 nan 0.000 0.492 266 S N -0.338 115.534 115.700 0.286 0.000 2.411 266 S HA 0.584 5.053 4.470 -0.003 0.000 0.294 266 S C 0.601 175.323 174.600 0.203 0.000 1.115 266 S CA -0.379 57.937 58.200 0.194 0.000 1.071 266 S CB 1.023 64.360 63.200 0.228 0.000 0.967 266 S HN 0.905 nan 8.310 nan 0.000 0.488 267 G N 1.988 110.903 108.800 0.193 0.000 2.441 267 G HA2 0.616 4.575 3.960 -0.003 0.000 0.334 267 G HA3 0.616 4.575 3.960 -0.003 0.000 0.334 267 G C -0.758 174.292 174.900 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 2.420 122.174 119.600 0.257 0.000 2.065 268 M HA 0.278 4.757 4.480 -0.003 0.000 0.308 268 M C -0.770 175.695 176.300 0.275 0.000 0.939 268 M CA -0.479 54.954 55.300 0.222 0.000 0.890 268 M CB 0.035 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 2.203 121.305 119.070 0.052 0.000 2.803 269 H HA 0.160 4.714 4.556 -0.003 0.000 0.330 269 H C -0.385 174.945 175.328 0.004 0.000 1.057 269 H CA -0.611 55.430 56.048 -0.011 0.000 1.458 269 H CB 0.852 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 -0.003 0.000 0.329 270 C C 0.694 175.654 174.990 -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 3.719 122.768 119.070 -0.036 0.000 2.767 271 H HA 0.323 4.877 4.556 -0.003 0.000 0.316 271 H C -0.101 175.042 175.328 -0.308 0.000 1.059 271 H CA 0.664 56.642 56.048 -0.117 0.000 1.461 271 H CB 0.722 30.432 29.762 -0.087 0.000 1.475 271 H HN 0.582 nan 8.280 nan 0.000 0.531 272 M N 1.610 121.066 119.600 -0.240 0.000 2.530 272 M HA 0.314 4.792 4.480 -0.003 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 2.525 34.746 32.600 -0.631 0.000 1.711 272 M HN 0.389 nan 8.290 nan 0.000 0.451 273 S N 1.650 116.857 115.700 -0.823 0.000 2.550 273 S HA 0.752 5.220 4.470 -0.003 0.000 0.270 273 S C -1.846 172.056 174.600 -1.164 0.000 1.145 273 S CA -0.720 56.761 58.200 -1.198 0.000 0.852 273 S CB 1.345 64.092 63.200 -0.755 0.000 1.119 273 S HN 0.672 nan 8.310 nan 0.000 0.465 274 L N 2.548 122.873 121.223 -1.495 0.000 2.334 274 L HA 0.905 5.243 4.340 -0.003 0.000 0.276 274 L C -0.226 176.400 176.870 -0.408 0.000 1.014 274 L CA -0.678 53.723 54.840 -0.730 0.000 0.815 274 L CB 1.831 43.584 42.059 -0.509 0.000 1.268 274 L HN 0.796 nan 8.230 nan 0.000 0.428 275 A N 3.043 125.728 122.820 -0.226 0.000 2.398 275 A HA 0.676 4.994 4.320 -0.003 0.000 0.301 275 A C -1.189 176.356 177.584 -0.065 0.000 1.041 275 A CA -0.625 51.330 52.037 -0.136 0.000 0.711 275 A CB 1.753 20.672 19.000 -0.134 0.000 1.240 275 A HN 0.594 nan 8.150 nan 0.000 0.420 276 K N 1.930 122.306 120.400 -0.040 0.000 2.207 276 K HA 0.425 4.743 4.320 -0.003 0.000 0.255 276 K C -0.081 176.509 176.600 -0.016 0.000 0.941 276 K CA -0.472 55.805 56.287 -0.017 0.000 0.825 276 K CB 0.605 33.104 32.500 -0.002 0.000 1.119 276 K HN 0.610 nan 8.250 nan 0.000 0.430 277 N N 3.034 121.729 118.700 -0.010 0.000 2.745 277 N HA -0.243 4.496 4.740 -0.003 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 -1.200 37.284 38.487 -0.004 0.000 0.919 277 N HN 1.017 nan 8.380 nan 0.000 0.566 278 G N -1.267 107.524 108.800 -0.016 0.000 2.166 278 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.260 278 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.260 278 G C 0.218 175.101 174.900 -0.028 0.000 0.986 278 G CA 1.003 46.092 45.100 -0.018 0.000 0.683 278 G HN 1.004 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 0.574 4.922 4.350 -0.003 0.000 0.287 279 T C -0.378 174.288 174.700 -0.058 0.000 1.003 279 T CA -0.616 61.461 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 2.367 121.026 118.700 -0.068 0.000 2.421 280 N HA 0.096 4.834 4.740 -0.003 0.000 0.260 280 N C 0.818 176.310 175.510 -0.029 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 2.948 124.162 121.223 -0.014 0.000 2.263 281 L HA -0.121 4.218 4.340 -0.003 0.000 0.216 281 L C 1.391 178.409 176.870 0.246 0.000 1.111 281 L CA 1.169 56.064 54.840 0.093 0.000 0.773 281 L CB -0.589 41.545 42.059 0.124 0.000 0.906 281 L HN 0.506 nan 8.230 nan 0.000 0.439 282 F N -1.604 118.264 119.950 -0.137 0.000 2.512 282 F HA 0.131 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 -0.327 57.581 58.000 -0.152 0.000 1.446 282 F CB -0.752 38.125 39.000 -0.206 0.000 1.092 282 F HN -0.110 nan 8.300 nan 0.000 0.554 283 S N -0.689 115.058 115.700 0.078 0.000 2.603 283 S HA 0.575 5.044 4.470 -0.003 0.000 0.268 283 S C 0.386 174.981 174.600 -0.008 0.000 1.317 283 S CA 0.397 58.602 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 2.823 111.609 108.800 -0.024 0.000 2.367 284 G HA2 0.180 4.139 3.960 -0.003 0.000 0.272 284 G HA3 0.180 4.139 3.960 -0.003 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 0.357 120.743 120.400 -0.024 0.000 2.173 285 D HA 0.226 4.864 4.640 -0.003 0.000 0.296 285 D C 0.646 176.939 176.300 -0.012 0.000 1.140 285 D CA 0.443 54.434 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 0.661 nan 8.370 nan 0.000 0.344 286 K N -1.431 118.974 120.400 0.008 0.000 2.238 286 K HA -0.310 4.009 4.320 -0.003 0.000 0.375 286 K C 0.108 176.764 176.600 0.094 0.000 1.602 286 K CA 0.596 56.909 56.287 0.043 0.000 0.888 286 K CB -1.838 30.666 32.500 0.007 0.000 1.136 286 K HN 0.601 nan 8.250 nan 0.000 0.859 287 Y N 1.293 121.602 120.300 0.016 0.000 2.802 287 Y HA 0.119 4.667 4.550 -0.003 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 -0.434 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 4.520 127.036 122.820 -0.506 0.000 2.640 288 A HA -0.068 4.251 4.320 -0.003 0.000 0.300 288 A C 1.650 179.099 177.584 -0.226 0.000 1.499 288 A CA 1.557 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 -2.772 105.949 108.800 -0.132 0.000 2.179 289 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.260 289 G HA3 -0.227 3.731 3.960 -0.003 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 1.694 122.868 121.223 -0.081 0.000 2.395 290 L HA 0.541 4.879 4.340 -0.003 0.000 0.269 290 L C 1.482 178.290 176.870 -0.103 0.000 1.133 290 L CA -0.058 54.723 54.840 -0.098 0.000 0.812 290 L CB 1.332 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 0.325 115.948 115.700 -0.129 0.000 2.624 291 S HA 0.065 4.533 4.470 -0.003 0.000 0.263 291 S C 0.751 175.218 174.600 -0.222 0.000 1.287 291 S CA -0.521 57.602 58.200 -0.128 0.000 0.990 291 S CB 1.503 64.653 63.200 -0.083 0.000 0.950 291 S HN 0.661 nan 8.310 nan 0.000 0.561 292 E N 0.353 120.426 120.200 -0.212 0.000 2.204 292 E HA -0.142 4.206 4.350 -0.003 0.000 0.195 292 E C 2.029 178.268 176.600 -0.603 0.000 0.990 292 E CA 1.398 57.561 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 -0.180 119.459 119.800 -0.268 0.000 2.050 293 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 293 Q C 1.994 177.854 176.000 -0.234 0.000 0.980 293 Q CA 2.183 57.923 55.803 -0.105 0.000 0.840 293 Q CB -0.527 28.221 28.738 0.018 0.000 0.898 293 Q HN 0.331 nan 8.270 nan 0.000 0.424 294 A N -0.263 122.272 122.820 -0.474 0.000 1.877 294 A HA -0.150 4.169 4.320 -0.003 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 -0.765 17.658 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 4.156 4.340 -0.003 0.000 0.210 295 L C 2.403 179.004 176.870 -0.449 0.000 1.076 295 L CA 1.670 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 -2.667 117.508 120.300 -0.208 0.000 2.293 296 Y HA -0.241 4.308 4.550 -0.003 0.000 0.291 296 Y C 2.466 178.321 175.900 -0.076 0.000 1.137 296 Y CA 0.488 58.516 58.100 -0.120 0.000 1.202 296 Y CB -1.252 37.185 38.460 -0.039 0.000 0.990 296 Y HN 0.168 nan 8.280 nan 0.000 0.537 297 Y N 0.287 120.544 120.300 -0.071 0.000 2.097 297 Y HA -0.259 4.289 4.550 -0.003 0.000 0.282 297 Y C 2.323 178.173 175.900 -0.083 0.000 1.152 297 Y CA 1.629 59.696 58.100 -0.054 0.000 1.136 297 Y CB -0.569 37.811 38.460 -0.134 0.000 0.975 297 Y HN 0.005 nan 8.280 nan 0.000 0.498 298 I N -0.463 120.105 120.570 -0.003 0.000 2.151 298 I HA -0.352 3.816 4.170 -0.003 0.000 0.243 298 I C 2.658 178.726 176.117 -0.081 0.000 1.080 298 I CA 1.590 62.841 61.300 -0.081 0.000 1.339 298 I CB -1.139 36.672 38.000 -0.315 0.000 1.039 298 I HN 0.389 nan 8.210 nan 0.000 0.409 299 G N 0.422 109.161 108.800 -0.102 0.000 2.442 299 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.219 299 G HA3 -0.215 3.743 3.960 -0.003 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 0.527 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 -0.081 3.877 3.960 -0.003 0.000 0.215 300 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.215 300 G C 1.771 176.646 174.900 -0.043 0.000 1.165 300 G CA 1.053 46.122 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 3.932 4.120 -0.003 0.000 0.247 301 V C 2.813 178.937 176.094 0.049 0.000 1.051 301 V CA 1.716 64.026 62.300 0.018 0.000 1.018 301 V CB -0.415 31.451 31.823 0.071 0.000 0.641 301 V HN 0.390 nan 8.190 nan 0.000 0.445 302 I N -0.040 120.546 120.570 0.026 0.000 2.163 302 I HA -0.293 3.876 4.170 -0.003 0.000 0.243 302 I C 2.580 178.645 176.117 -0.088 0.000 1.085 302 I CA 1.982 63.288 61.300 0.010 0.000 1.347 302 I CB -0.468 37.547 38.000 0.024 0.000 1.044 302 I HN 0.297 nan 8.210 nan 0.000 0.408 303 K N 0.601 120.890 120.400 -0.185 0.000 2.113 303 K HA -0.203 4.115 4.320 -0.003 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 -0.251 0.000 2.542 304 H HA 0.342 4.896 4.556 -0.003 0.000 0.283 304 H C 1.416 176.667 175.328 -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 -0.941 0.000 1.539 304 H HN 0.303 nan 8.280 nan 0.000 0.543 305 A N 2.011 124.832 122.820 0.001 0.000 1.896 305 A HA -0.275 4.043 4.320 -0.003 0.000 0.220 305 A C 2.283 179.842 177.584 -0.041 0.000 1.206 305 A CA 1.887 53.923 52.037 -0.002 0.000 0.647 305 A CB -0.328 18.608 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 2.209 306 K HA -0.055 4.264 4.320 -0.003 0.000 0.204 306 K C 2.205 178.852 176.600 0.079 0.000 1.048 306 K CA 1.046 57.334 56.287 0.001 0.000 0.940 306 K CB -0.290 32.207 32.500 -0.005 0.000 0.729 306 K HN 0.507 nan 8.250 nan 0.000 0.451 307 A N 1.262 124.163 122.820 0.135 0.000 1.930 307 A HA -0.050 4.268 4.320 -0.003 0.000 0.215 307 A C 2.056 179.770 177.584 0.217 0.000 1.176 307 A CA 0.819 52.974 52.037 0.198 0.000 0.632 307 A CB -0.371 18.836 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 3.853 4.170 -0.003 0.000 0.245 308 I C 2.134 178.415 176.117 0.273 0.000 1.097 308 I CA 1.623 63.102 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 0.852 119.674 118.700 0.203 0.000 2.137 309 N HA -0.195 4.543 4.740 -0.003 0.000 0.190 309 N C 1.894 177.572 175.510 0.279 0.000 1.017 309 N CA 1.196 54.373 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 0.217 123.187 122.820 0.250 0.000 2.076 310 A HA -0.073 4.245 4.320 -0.003 0.000 0.220 310 A C 1.882 179.676 177.584 0.350 0.000 1.160 310 A CA 1.135 53.350 52.037 0.297 0.000 0.653 310 A CB -0.268 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 -2.625 118.731 121.223 0.222 0.000 2.547 311 L HA 0.228 4.566 4.340 -0.003 0.000 0.218 311 L C 2.607 179.587 176.870 0.184 0.000 1.048 311 L CA 0.733 55.663 54.840 0.150 0.000 0.859 311 L CB -0.108 41.951 42.059 0.001 0.000 1.128 311 L HN 0.244 nan 8.230 nan 0.000 0.483 312 A N -0.049 122.905 122.820 0.224 0.000 2.132 312 A HA 0.068 4.386 4.320 -0.003 0.000 0.213 312 A C 0.403 178.109 177.584 0.204 0.000 1.154 312 A CA 0.701 52.876 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 -0.451 118.362 118.700 0.188 0.000 2.703 313 N HA 0.204 4.943 4.740 -0.003 0.000 0.283 313 N C -2.579 173.020 175.510 0.149 0.000 1.851 313 N CA -0.781 52.308 53.050 0.065 0.000 0.826 313 N CB 1.599 40.003 38.487 -0.137 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 -0.343 177.077 177.300 0.200 0.000 1.281 314 P CA 0.492 63.743 63.100 0.251 0.000 0.826 314 P CB 0.164 32.035 31.700 0.285 0.000 1.237 315 T N -3.881 110.784 114.554 0.186 0.000 2.888 315 T HA 0.323 4.672 4.350 -0.003 0.000 0.284 315 T C 1.390 176.230 174.700 0.234 0.000 1.017 315 T CA -0.111 62.085 62.100 0.159 0.000 1.022 315 T CB 1.272 70.208 68.868 0.113 0.000 1.013 315 T HN -0.072 nan 8.240 nan 0.000 0.465 316 T N -0.231 114.438 114.554 0.192 0.000 2.759 316 T HA -0.214 4.134 4.350 -0.003 0.000 0.269 316 T C 1.677 176.525 174.700 0.247 0.000 1.042 316 T CA 1.520 63.758 62.100 0.230 0.000 1.140 316 T CB -0.742 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 0.805 119.598 118.700 0.156 0.000 2.364 317 N HA -0.113 4.625 4.740 -0.003 0.000 0.183 317 N C 1.802 177.375 175.510 0.105 0.000 1.022 317 N CA 1.157 54.283 53.050 0.126 0.000 0.883 317 N CB -0.244 38.296 38.487 0.088 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 -0.137 4.332 4.470 -0.003 0.000 0.229 318 S C 1.247 175.678 174.600 -0.282 0.000 1.030 318 S CA 1.075 59.181 58.200 -0.157 0.000 1.002 318 S CB -0.345 62.635 63.200 -0.366 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 4.688 4.550 -0.003 0.000 0.286 319 Y C 2.038 177.993 175.900 0.092 0.000 1.141 319 Y CA 0.353 58.502 58.100 0.082 0.000 1.299 319 Y CB -0.104 38.394 38.460 0.064 0.000 1.030 319 Y HN 0.019 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 4.217 4.320 -0.003 0.000 0.202 320 K C 2.108 178.796 176.600 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 0.191 120.754 120.500 0.105 0.000 2.066 321 R HA 0.097 4.435 4.340 -0.003 0.000 0.224 321 R C 0.356 176.702 176.300 0.077 0.000 1.122 321 R CA 0.605 56.760 56.100 0.092 0.000 0.974 321 R CB 0.008 30.359 30.300 0.084 0.000 0.871 321 R HN 0.060 nan 8.270 nan 0.000 0.435 322 L N 3.758 125.011 121.223 0.050 0.000 2.511 322 L HA 0.167 4.505 4.340 -0.003 0.000 0.239 322 L C -0.588 176.345 176.870 0.105 0.000 1.400 322 L CA -0.595 54.283 54.840 0.063 0.000 1.226 322 L CB 0.346 42.415 42.059 0.016 0.000 1.475 322 L HN 0.099 nan 8.230 nan 0.000 0.428 323 V N -1.795 118.177 119.914 0.096 0.000 2.715 323 V HA 0.649 4.767 4.120 -0.003 0.000 0.310 323 V C -1.781 174.355 176.094 0.071 0.000 1.054 323 V CA -2.323 60.034 62.300 0.096 0.000 0.928 323 V CB 0.793 32.683 31.823 0.112 0.000 1.007 323 V HN 0.210 nan 8.190 nan 0.000 0.437 330 V N -3.323 116.621 119.914 0.050 0.000 3.052 330 V HA 0.202 4.321 4.120 -0.003 0.000 0.254 330 V C 1.013 177.118 176.094 0.018 0.000 1.100 330 V CA 0.572 62.890 62.300 0.031 0.000 1.112 330 V CB -0.451 31.391 31.823 0.032 0.000 0.738 330 V HN 0.227 nan 8.190 nan 0.000 0.469 331 M N 2.314 121.932 119.600 0.030 0.000 2.292 331 M HA 0.320 4.798 4.480 -0.003 0.000 0.342 331 M C -0.465 175.861 176.300 0.044 0.000 1.538 331 M CA -0.384 54.930 55.300 0.024 0.000 1.163 331 M CB 0.308 32.919 32.600 0.018 0.000 1.823 331 M HN 0.111 nan 8.290 nan 0.000 0.462 332 L N 4.564 125.806 121.223 0.032 0.000 2.505 332 L HA 0.415 4.753 4.340 -0.003 0.000 0.279 332 L C 0.146 177.057 176.870 0.067 0.000 1.211 332 L CA -0.040 54.837 54.840 0.061 0.000 1.059 332 L CB -1.828 40.247 42.059 0.026 0.000 1.340 332 L HN 0.777 nan 8.230 nan 0.000 0.447 333 A N 3.495 126.368 122.820 0.088 0.000 2.547 333 A HA 0.649 4.967 4.320 -0.003 0.000 0.297 333 A C -1.248 176.413 177.584 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 0.117 120.410 120.300 -0.012 0.000 2.376 334 Y HA 0.874 5.422 4.550 -0.003 0.000 0.325 334 Y C 0.246 176.150 175.900 0.007 0.000 1.199 334 Y CA -1.141 56.963 58.100 0.007 0.000 1.206 334 Y CB 1.418 39.881 38.460 0.005 0.000 1.229 334 Y HN 0.969 nan 8.280 nan 0.000 0.480 335 S N 0.506 116.316 115.700 0.182 0.000 2.558 335 S HA 0.602 5.070 4.470 -0.003 0.000 0.277 335 S C -0.150 174.614 174.600 0.274 0.000 1.143 335 S CA -0.161 58.142 58.200 0.172 0.000 0.865 335 S CB 0.891 64.112 63.200 0.034 0.000 1.102 335 S HN 1.286 nan 8.310 nan 0.000 0.454 336 A N 3.094 126.119 122.820 0.342 0.000 2.030 336 A HA 0.265 4.583 4.320 -0.003 0.000 0.215 336 A C 1.820 179.463 177.584 0.097 0.000 1.164 336 A CA 0.674 52.793 52.037 0.137 0.000 0.697 336 A CB -0.244 18.746 19.000 -0.017 0.000 0.827 336 A HN 0.664 nan 8.150 nan 0.000 0.457 337 R N 0.234 120.805 120.500 0.119 0.000 2.041 337 R HA 0.080 4.418 4.340 -0.003 0.000 0.221 337 R C 0.704 177.030 176.300 0.042 0.000 1.196 337 R CA 0.779 56.918 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 2.608 121.326 118.700 0.030 0.000 2.383 338 N HA -0.084 4.654 4.740 -0.003 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 0.165 38.647 38.487 -0.008 0.000 1.455 338 N HN 0.037 nan 8.380 nan 0.000 0.488 339 R N 2.233 122.746 120.500 0.021 0.000 2.612 339 R HA 0.070 4.408 4.340 -0.003 0.000 0.273 339 R C 0.445 176.755 176.300 0.018 0.000 1.376 339 R CA 0.017 56.131 56.100 0.024 0.000 1.171 339 R CB -0.203 30.108 30.300 0.019 0.000 1.151 339 R HN 0.680 nan 8.270 nan 0.000 0.560 340 S N -0.232 115.481 115.700 0.021 0.000 1.766 340 S HA -0.006 4.462 4.470 -0.003 0.000 0.211 340 S C 0.074 174.689 174.600 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 63.046 63.200 0.010 0.000 1.003 340 S HN 0.446 nan 8.310 nan 0.000 0.425 341 A N 2.414 125.250 122.820 0.027 0.000 2.450 341 A HA 0.622 4.941 4.320 -0.003 0.000 0.255 341 A C 1.333 178.954 177.584 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 2.270 118.028 115.700 0.096 0.000 2.515 342 S HA 0.052 4.520 4.470 -0.003 0.000 0.231 342 S C 0.516 175.177 174.600 0.102 0.000 0.987 342 S CA 0.471 58.753 58.200 0.137 0.000 0.936 342 S CB -0.202 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 0.405 4.573 4.170 -0.003 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 0.292 nan 8.210 nan 0.000 0.467 344 R N 6.888 127.421 120.500 0.054 0.000 2.312 344 R HA 0.487 4.826 4.340 -0.003 0.000 0.311 344 R C -0.986 175.363 176.300 0.082 0.000 1.004 344 R CA -0.607 55.537 56.100 0.074 0.000 0.902 344 R CB 1.295 31.622 30.300 0.046 0.000 1.073 344 R HN 0.357 nan 8.270 nan 0.000 0.457 345 I N 6.801 127.444 120.570 0.120 0.000 2.287 345 I HA 0.282 4.451 4.170 -0.003 0.000 0.290 345 I C -2.114 174.035 176.117 0.053 0.000 1.069 345 I CA -3.125 58.227 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 0.021 0.000 1.204 346 P CA -0.187 62.957 63.100 0.074 0.000 0.768 346 P CB 0.582 32.372 31.700 0.149 0.000 0.842 347 V N 5.156 125.076 119.914 0.010 0.000 2.341 347 V HA -0.039 4.079 4.120 -0.003 0.000 0.248 347 V C 1.738 177.825 176.094 -0.012 0.000 1.107 347 V CA 0.425 62.715 62.300 -0.018 0.000 1.069 347 V CB 0.247 32.059 31.823 -0.017 0.000 1.177 347 V HN 0.480 nan 8.190 nan 0.000 0.492 348 V N 5.133 125.033 119.914 -0.022 0.000 2.379 348 V HA -0.109 4.009 4.120 -0.003 0.000 0.245 348 V C 2.149 178.227 176.094 -0.026 0.000 1.044 348 V CA 2.508 64.793 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 1.195 nan 8.190 nan 0.000 0.453 349 A N -1.188 121.613 122.820 -0.031 0.000 2.617 349 A HA -0.332 3.986 4.320 -0.003 0.000 0.236 349 A C 1.525 179.093 177.584 -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 16.757 19.000 -0.021 0.000 1.393 349 A HN 0.770 nan 8.150 nan 0.000 0.693 350 S N 0.185 115.870 115.700 -0.025 0.000 2.680 350 S HA 0.324 4.792 4.470 -0.003 0.000 0.249 350 S C -0.069 174.513 174.600 -0.030 0.000 1.358 350 S CA 0.046 58.232 58.200 -0.024 0.000 0.963 350 S CB 0.103 63.289 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 -0.236 177.041 177.300 -0.037 0.000 1.163 351 P CA 1.373 64.455 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 -2.483 117.889 120.400 -0.047 0.000 2.598 352 K HA 0.392 4.710 4.320 -0.003 0.000 0.169 352 K C 0.957 177.503 176.600 -0.089 0.000 1.370 352 K CA 0.421 56.673 56.287 -0.057 0.000 1.121 352 K CB -1.004 31.467 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 -0.003 0.000 0.205 353 A C 0.649 178.165 177.584 -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 1.455 121.908 120.500 -0.078 0.000 2.538 354 R HA 0.231 4.569 4.340 -0.003 0.000 0.282 354 R C 0.510 176.799 176.300 -0.017 0.000 1.009 354 R CA 0.824 56.901 56.100 -0.038 0.000 1.063 354 R CB 0.048 30.338 30.300 -0.017 0.000 0.945 354 R HN 0.723 nan 8.270 nan 0.000 0.414 355 R N 3.791 124.308 120.500 0.027 0.000 2.733 355 R HA 0.422 4.761 4.340 -0.003 0.000 0.272 355 R C -0.928 175.448 176.300 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 30.927 30.300 -0.041 0.000 1.251 355 R HN 0.539 nan 8.270 nan 0.000 0.464 356 I N -1.959 118.702 120.570 0.151 0.000 2.577 356 I HA 0.545 4.714 4.170 -0.003 0.000 0.305 356 I C -0.593 175.533 176.117 0.015 0.000 0.986 356 I CA -0.689 60.650 61.300 0.065 0.000 1.189 356 I CB 1.981 40.003 38.000 0.035 0.000 1.355 356 I HN 0.703 nan 8.210 nan 0.000 0.476 357 E N 4.400 124.570 120.200 -0.050 0.000 2.145 357 E HA 0.391 4.740 4.350 -0.003 0.000 0.262 357 E C -1.607 174.894 176.600 -0.165 0.000 0.883 357 E CA -0.743 55.522 56.400 -0.225 0.000 0.748 357 E CB 2.084 31.546 29.700 -0.397 0.000 1.140 357 E HN 0.623 nan 8.360 nan 0.000 0.417 358 V N 6.468 126.268 119.914 -0.190 0.000 2.372 358 V HA 0.174 4.293 4.120 -0.003 0.000 0.261 358 V C 1.350 177.211 176.094 -0.387 0.000 1.055 358 V CA -0.064 62.070 62.300 -0.277 0.000 0.930 358 V CB 0.809 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 4.289 4.340 -0.003 0.000 0.208 359 R C 1.757 177.766 176.300 -0.486 0.000 1.036 359 R CA 0.987 56.673 56.100 -0.690 0.000 1.001 359 R CB -0.078 29.911 30.300 -0.518 0.000 0.896 359 R HN 0.866 nan 8.270 nan 0.000 0.464 360 F N 0.556 120.405 119.950 -0.168 0.000 2.615 360 F HA 0.308 4.833 4.527 -0.003 0.000 0.297 360 F C -1.772 174.020 175.800 -0.014 0.000 1.124 360 F CA -1.677 56.277 58.000 -0.076 0.000 1.451 360 F CB -1.595 37.393 39.000 -0.020 0.000 1.103 360 F HN -0.217 nan 8.300 nan 0.000 0.569 361 P HA 0.207 nan 4.420 nan 0.000 0.272 361 P C -1.118 176.272 177.300 0.150 0.000 1.240 361 P CA -0.070 63.127 63.100 0.162 0.000 0.791 361 P CB 0.742 32.499 31.700 0.095 0.000 0.978 362 D N -1.620 118.865 120.400 0.143 0.000 2.581 362 D HA 0.340 4.978 4.640 -0.003 0.000 0.232 362 D C -2.472 173.911 176.300 0.138 0.000 1.143 362 D CA -2.138 51.951 54.000 0.148 0.000 0.881 362 D CB 0.023 40.902 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 1.778 64.968 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 -0.688 122.216 122.820 0.140 0.000 2.119 364 A HA 0.211 4.529 4.320 -0.003 0.000 0.217 364 A C 1.307 178.942 177.584 0.084 0.000 1.153 364 A CA 0.604 52.715 52.037 0.123 0.000 0.692 364 A CB -1.103 17.976 19.000 0.133 0.000 0.799 364 A HN 0.251 nan 8.150 nan 0.000 0.458 365 A N 0.781 123.637 122.820 0.060 0.000 2.477 365 A HA 0.323 4.641 4.320 -0.003 0.000 0.246 365 A C 0.444 178.007 177.584 -0.035 0.000 1.078 365 A CA -0.393 51.668 52.037 0.040 0.000 0.770 365 A CB -0.119 18.897 19.000 0.026 0.000 1.011 365 A HN 0.375 nan 8.150 nan 0.000 0.494 366 N N 3.684 122.390 118.700 0.011 0.000 2.416 366 N HA 0.057 4.795 4.740 -0.003 0.000 0.271 366 N C -1.349 174.023 175.510 -0.230 0.000 1.245 366 N CA -1.756 51.281 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 0.687 177.332 177.300 -1.092 0.000 1.148 367 P CA 1.375 63.848 63.100 -1.044 0.000 0.822 367 P CB 0.099 31.230 31.700 -0.949 0.000 0.784 368 Y N 0.445 120.522 120.300 -0.370 0.000 2.092 368 Y HA -0.117 4.431 4.550 -0.003 0.000 0.282 368 Y C 2.855 178.663 175.900 -0.154 0.000 1.126 368 Y CA 1.126 59.101 58.100 -0.208 0.000 1.111 368 Y CB -1.697 36.705 38.460 -0.097 0.000 0.987 368 Y HN -0.245 nan 8.280 nan 0.000 0.489 369 L N -1.189 120.083 121.223 0.083 0.000 2.079 369 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 369 L C 2.690 179.628 176.870 0.113 0.000 1.081 369 L CA 1.298 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 0.463 nan 8.230 nan 0.000 0.433 370 C N 0.087 119.367 119.300 -0.033 0.000 2.432 370 C HA -0.187 4.271 4.460 -0.003 0.000 0.277 370 C C 2.823 177.919 174.990 0.178 0.000 1.249 370 C CA 0.438 59.470 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 1.994 121.892 119.950 -0.086 0.000 2.113 371 F HA 0.094 4.619 4.527 -0.003 0.000 0.297 371 F C 2.691 178.482 175.800 -0.016 0.000 1.103 371 F CA 1.006 58.827 58.000 -0.298 0.000 1.248 371 F CB -1.776 36.668 39.000 -0.928 0.000 0.999 371 F HN 0.304 nan 8.300 nan 0.000 0.475 372 A N 0.465 123.417 122.820 0.221 0.000 1.873 372 A HA -0.172 4.147 4.320 -0.003 0.000 0.218 372 A C 2.521 180.312 177.584 0.344 0.000 1.193 372 A CA 2.568 54.759 52.037 0.256 0.000 0.629 372 A CB -1.387 17.717 19.000 0.173 0.000 0.826 372 A HN 0.311 nan 8.150 nan 0.000 0.447 373 A N -0.838 122.190 122.820 0.347 0.000 1.908 373 A HA -0.051 4.267 4.320 -0.003 0.000 0.218 373 A C 2.040 179.842 177.584 0.363 0.000 1.181 373 A CA 1.745 53.954 52.037 0.287 0.000 0.627 373 A CB -0.536 18.579 19.000 0.193 0.000 0.818 373 A HN 0.403 nan 8.150 nan 0.000 0.445 374 L N -0.454 121.003 121.223 0.389 0.000 2.042 374 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 374 L C 2.498 179.573 176.870 0.342 0.000 1.076 374 L CA 1.462 56.532 54.840 0.383 0.000 0.749 374 L CB -1.323 41.040 42.059 0.507 0.000 0.893 374 L HN 0.461 nan 8.230 nan 0.000 0.432 375 L N -1.141 120.362 121.223 0.467 0.000 1.988 375 L HA -0.236 4.102 4.340 -0.003 0.000 0.207 375 L C 2.593 179.617 176.870 0.257 0.000 1.071 375 L CA 1.415 56.512 54.840 0.429 0.000 0.744 375 L CB -0.171 42.173 42.059 0.476 0.000 0.893 375 L HN 0.231 nan 8.230 nan 0.000 0.433 376 M N -0.174 119.585 119.600 0.264 0.000 2.143 376 M HA -0.221 4.258 4.480 -0.003 0.000 0.258 376 M C 2.427 178.876 176.300 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 30.910 32.600 0.162 0.000 1.360 376 M HN 0.382 nan 8.290 nan 0.000 0.404 377 A N 0.230 123.176 122.820 0.210 0.000 1.873 377 A HA 0.023 4.342 4.320 -0.003 0.000 0.215 377 A C 2.505 179.964 177.584 -0.208 0.000 1.186 377 A CA 1.968 53.899 52.037 -0.175 0.000 0.616 377 A CB -1.455 17.441 19.000 -0.173 0.000 0.823 377 A HN 0.509 nan 8.150 nan 0.000 0.442 378 G N -0.269 108.267 108.800 -0.439 0.000 2.422 378 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.218 378 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.218 378 G C 1.557 176.208 174.900 -0.414 0.000 1.146 378 G CA 1.020 45.465 45.100 -1.091 0.000 0.769 378 G HN 0.417 nan 8.290 nan 0.000 0.547 379 L N 0.223 121.407 121.223 -0.066 0.000 2.005 379 L HA -0.059 4.279 4.340 -0.003 0.000 0.207 379 L C 2.540 179.481 176.870 0.119 0.000 1.072 379 L CA 1.659 56.589 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 0.229 nan 8.230 nan 0.000 0.433 380 D N -0.075 120.382 120.400 0.095 0.000 2.239 380 D HA -0.180 4.458 4.640 -0.003 0.000 0.202 380 D C 2.038 178.378 176.300 0.066 0.000 0.993 380 D CA 1.330 55.387 54.000 0.094 0.000 0.874 380 D CB 0.042 40.889 40.800 0.079 0.000 0.922 380 D HN 0.304 nan 8.370 nan 0.000 0.464 381 G N 0.238 109.057 108.800 0.032 0.000 2.434 381 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.214 381 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.214 381 G C 1.700 176.635 174.900 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 0.420 121.075 120.570 0.142 0.000 2.091 382 I HA -0.232 3.937 4.170 -0.003 0.000 0.239 382 I C 2.836 178.993 176.117 0.066 0.000 1.061 382 I CA 1.514 62.929 61.300 0.191 0.000 1.317 382 I CB -0.185 37.958 38.000 0.239 0.000 1.031 382 I HN 0.099 nan 8.210 nan 0.000 0.401 383 K N 0.416 120.861 120.400 0.076 0.000 2.218 383 K HA -0.172 4.146 4.320 -0.003 0.000 0.205 383 K C 0.587 177.188 176.600 0.001 0.000 1.046 383 K CA 1.184 57.502 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 0.454 nan 8.250 nan 0.000 0.454 384 N N 0.257 118.932 118.700 -0.042 0.000 2.365 384 N HA -0.024 4.714 4.740 -0.003 0.000 0.257 384 N C -0.490 174.893 175.510 -0.212 0.000 1.287 384 N CA -0.043 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 0.020 nan 8.380 nan 0.000 0.507 385 K N 1.313 121.459 120.400 -0.423 0.000 2.975 385 K HA -0.180 4.139 4.320 -0.003 0.000 0.257 385 K C -0.460 175.706 176.600 -0.724 0.000 1.005 385 K CA 0.315 55.991 56.287 -1.018 0.000 0.738 385 K CB -1.523 30.598 32.500 -0.631 0.000 1.236 385 K HN 0.419 nan 8.250 nan 0.000 0.483 386 I N 2.953 123.336 120.570 -0.312 0.000 2.725 386 I HA -0.077 4.091 4.170 -0.003 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 37.672 38.000 -0.042 0.000 1.478 386 I HN 0.138 nan 8.210 nan 0.000 0.642 387 H N 9.278 128.417 119.070 0.115 0.000 2.899 387 H HA 0.109 4.663 4.556 -0.003 0.000 0.303 387 H C -1.386 174.025 175.328 0.138 0.000 1.042 387 H CA -1.482 54.734 56.048 0.280 0.000 1.479 387 H CB 1.400 31.317 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 0.742 178.143 177.300 0.169 0.000 1.170 388 P CA 2.044 65.091 63.100 -0.087 0.000 0.898 388 P CB 0.815 32.305 31.700 -0.351 0.000 0.787 389 G N -1.150 107.818 108.800 0.280 0.000 2.152 389 G HA2 0.013 3.971 3.960 -0.003 0.000 0.058 389 G HA3 0.013 3.971 3.960 -0.003 0.000 0.058 389 G C -1.436 173.618 174.900 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 1.050 121.248 120.200 -0.004 0.000 2.314 390 E HA 0.541 4.889 4.350 -0.003 0.000 0.272 390 E C -2.833 173.403 176.600 -0.607 0.000 0.884 390 E CA -1.530 54.731 56.400 -0.231 0.000 0.753 390 E CB 2.370 31.988 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 4.603 4.480 -0.003 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 -0.376 32.153 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 -1.450 175.840 177.300 -0.017 0.000 1.231 408 P CA -0.078 63.012 63.100 -0.016 0.000 0.790 408 P CB 1.165 32.853 31.700 -0.020 0.000 0.951 409 Q N -0.113 119.672 119.800 -0.025 0.000 2.458 409 Q HA 0.450 4.788 4.340 -0.003 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 -0.716 119.137 119.914 -0.103 0.000 3.332 410 V HA 0.290 4.408 4.120 -0.003 0.000 0.305 410 V C 0.370 176.436 176.094 -0.046 0.000 1.114 410 V CA -0.556 61.643 62.300 -0.168 0.000 1.194 410 V CB -0.276 31.388 31.823 -0.264 0.000 1.027 410 V HN 0.855 nan 8.190 nan 0.000 0.492 411 A N 2.608 125.423 122.820 -0.009 0.000 2.567 411 A HA 0.436 4.755 4.320 -0.003 0.000 0.240 411 A C 1.469 179.098 177.584 0.074 0.000 1.053 411 A CA 0.342 52.394 52.037 0.025 0.000 0.755 411 A CB -0.270 18.749 19.000 0.031 0.000 0.978 411 A HN 1.798 nan 8.150 nan 0.000 0.507 412 G N 1.059 109.850 108.800 -0.015 0.000 2.920 412 G HA2 0.365 4.323 3.960 -0.003 0.000 0.208 412 G HA3 0.365 4.323 3.960 -0.003 0.000 0.208 412 G C 0.462 175.283 174.900 -0.132 0.000 1.159 412 G CA 0.899 46.008 45.100 0.015 0.000 0.784 412 G HN 1.707 nan 8.290 nan 0.000 0.535 413 S N -1.878 113.504 115.700 -0.530 0.000 2.578 413 S HA 0.285 4.753 4.470 -0.003 0.000 0.272 413 S C 0.261 174.151 174.600 -1.184 0.000 1.145 413 S CA -0.608 57.074 58.200 -0.863 0.000 0.835 413 S CB 1.025 64.025 63.200 -0.333 0.000 1.104 413 S HN 0.086 nan 8.310 nan 0.000 0.458 414 L N 1.538 122.175 121.223 -0.976 0.000 2.079 414 L HA 0.064 4.403 4.340 -0.003 0.000 0.210 414 L C 2.444 179.198 176.870 -0.192 0.000 1.081 414 L CA 2.476 57.087 54.840 -0.381 0.000 0.752 414 L CB -0.799 41.251 42.059 -0.014 0.000 0.896 414 L HN 1.003 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 -0.003 0.000 0.193 415 E C 2.070 178.618 176.600 -0.087 0.000 0.989 415 E CA 1.373 57.716 56.400 -0.094 0.000 0.800 415 E CB -0.077 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 -0.005 120.114 120.200 -0.134 0.000 2.031 416 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 416 E C 2.002 178.566 176.600 -0.060 0.000 0.994 416 E CA 1.099 57.441 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 1.175 123.947 122.820 -0.080 0.000 1.917 417 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 417 A C 2.241 179.863 177.584 0.063 0.000 1.182 417 A CA 1.508 53.561 52.037 0.027 0.000 0.633 417 A CB -0.789 18.277 19.000 0.109 0.000 0.819 417 A HN 0.336 nan 8.150 nan 0.000 0.448 418 L N -0.532 120.720 121.223 0.047 0.000 2.056 418 L HA -0.194 4.144 4.340 -0.003 0.000 0.207 418 L C 2.368 179.266 176.870 0.047 0.000 1.078 418 L CA 1.237 56.118 54.840 0.069 0.000 0.749 418 L CB -0.752 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 0.580 119.292 118.700 0.020 0.000 2.069 419 N HA -0.181 4.557 4.740 -0.003 0.000 0.191 419 N C 1.893 177.420 175.510 0.029 0.000 1.031 419 N CA 1.659 54.719 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 1.254 124.093 122.820 0.032 0.000 1.883 420 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 420 A C 2.295 179.925 177.584 0.076 0.000 1.186 420 A CA 1.185 53.252 52.037 0.050 0.000 0.624 420 A CB -0.840 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 0.443 121.713 121.223 0.079 0.000 2.017 421 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 421 L C 2.029 178.915 176.870 0.028 0.000 1.073 421 L CA 2.915 57.791 54.840 0.060 0.000 0.745 421 L CB -0.732 41.360 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 -0.236 4.402 4.640 -0.003 0.000 0.197 422 D C 2.013 178.326 176.300 0.022 0.000 0.995 422 D CA 1.829 55.844 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 -0.772 120.473 121.223 0.036 0.000 2.298 423 L HA 0.095 4.433 4.340 -0.003 0.000 0.209 423 L C 1.272 178.182 176.870 0.067 0.000 1.084 423 L CA 0.521 55.385 54.840 0.041 0.000 0.816 423 L CB -0.012 42.069 42.059 0.037 0.000 0.967 423 L HN -0.023 nan 8.230 nan 0.000 0.460 424 D N 0.227 120.691 120.400 0.107 0.000 2.538 424 D HA -0.020 4.619 4.640 -0.003 0.000 0.234 424 D C 1.779 178.204 176.300 0.208 0.000 1.191 424 D CA 0.014 54.140 54.000 0.209 0.000 0.828 424 D CB 0.132 41.100 40.800 0.280 0.000 0.981 424 D HN -0.018 nan 8.370 nan 0.000 0.490 425 R N 0.057 120.580 120.500 0.038 0.000 2.159 425 R HA -0.166 4.172 4.340 -0.003 0.000 0.237 425 R C 1.396 177.600 176.300 -0.160 0.000 1.131 425 R CA 1.045 57.079 56.100 -0.110 0.000 0.982 425 R CB 0.269 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 0.263 120.453 120.200 -0.016 0.000 2.058 426 E HA -0.209 4.140 4.350 -0.003 0.000 0.194 426 E C 1.606 178.176 176.600 -0.050 0.000 0.997 426 E CA 1.822 58.217 56.400 -0.008 0.000 0.801 426 E CB -0.452 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 -0.645 119.217 119.950 -0.146 0.000 2.269 427 F HA -0.080 4.445 4.527 -0.003 0.000 0.301 427 F C 1.544 177.210 175.800 -0.223 0.000 1.082 427 F CA 0.604 58.469 58.000 -0.226 0.000 1.360 427 F CB -0.492 38.208 39.000 -0.500 0.000 1.041 427 F HN -0.018 nan 8.300 nan 0.000 0.512 428 L N 1.121 121.681 121.223 -1.105 0.000 2.109 428 L HA -0.043 4.295 4.340 -0.003 0.000 0.207 428 L C 2.194 178.874 176.870 -0.316 0.000 1.086 428 L CA 1.447 55.780 54.840 -0.845 0.000 0.760 428 L CB -1.453 39.884 42.059 -1.203 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 -0.250 0.000 2.439 429 K HA 0.097 4.415 4.320 -0.003 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 1.402 124.107 122.820 -0.192 0.000 2.573 430 A HA 0.253 4.571 4.320 -0.003 0.000 0.250 430 A C 1.305 178.629 177.584 -0.434 0.000 1.049 430 A CA 0.823 52.708 52.037 -0.252 0.000 0.767 430 A CB -0.822 17.982 19.000 -0.327 0.000 0.965 430 A HN 0.557 nan 8.150 nan 0.000 0.514 431 G N 1.530 110.284 108.800 -0.078 0.000 2.168 431 G HA2 0.106 4.064 3.960 -0.003 0.000 0.257 431 G HA3 0.106 4.064 3.960 -0.003 0.000 0.257 431 G C 1.684 176.596 174.900 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 -0.039 0.000 2.179 432 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.260 432 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.260 432 G C 0.589 175.448 174.900 -0.068 0.000 0.977 432 G CA 0.523 45.601 45.100 -0.037 0.000 0.641 432 G HN 1.709 nan 8.290 nan 0.000 0.533 433 V N 1.521 121.376 119.914 -0.099 0.000 2.458 433 V HA 0.437 4.556 4.120 -0.003 0.000 0.287 433 V C 0.891 176.959 176.094 -0.043 0.000 1.009 433 V CA 0.957 63.179 62.300 -0.130 0.000 1.091 433 V CB -1.055 30.693 31.823 -0.124 0.000 0.960 433 V HN 0.811 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 -0.003 0.000 0.464 434 F C 0.770 176.482 175.800 -0.146 0.000 1.225 434 F CA 0.758 58.663 58.000 -0.159 0.000 1.505 434 F CB -1.305 37.574 39.000 -0.202 0.000 2.379 434 F HN 0.776 nan 8.300 nan 0.000 0.732 435 T N -1.224 113.352 114.554 0.035 0.000 2.847 435 T HA 0.285 4.633 4.350 -0.003 0.000 0.279 435 T C 1.142 175.848 174.700 0.010 0.000 0.984 435 T CA -0.266 61.831 62.100 -0.004 0.000 0.988 435 T CB 1.480 70.317 68.868 -0.052 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 -0.003 0.000 0.196 436 D C 1.907 178.210 176.300 0.006 0.000 0.992 436 D CA 1.607 55.603 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 1.167 121.363 120.200 -0.007 0.000 2.085 437 E HA -0.125 4.223 4.350 -0.003 0.000 0.194 437 E C 2.072 178.684 176.600 0.019 0.000 0.994 437 E CA 1.152 57.550 56.400 -0.003 0.000 0.801 437 E CB -0.341 29.337 29.700 -0.036 0.000 0.743 437 E HN 0.245 nan 8.360 nan 0.000 0.453 438 A N 0.902 123.726 122.820 0.007 0.000 1.865 438 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 438 A C 2.308 179.980 177.584 0.147 0.000 1.191 438 A CA 1.464 53.535 52.037 0.057 0.000 0.623 438 A CB -0.746 18.280 19.000 0.043 0.000 0.826 438 A HN 0.197 nan 8.150 nan 0.000 0.444 439 I N -0.202 120.436 120.570 0.114 0.000 2.179 439 I HA -0.234 3.934 4.170 -0.003 0.000 0.242 439 I C 1.914 178.107 176.117 0.127 0.000 1.088 439 I CA 1.527 62.878 61.300 0.086 0.000 1.357 439 I CB -0.569 37.412 38.000 -0.033 0.000 1.051 439 I HN 0.283 nan 8.210 nan 0.000 0.409 440 D N 1.197 121.649 120.400 0.086 0.000 2.123 440 D HA -0.170 4.468 4.640 -0.003 0.000 0.196 440 D C 2.226 178.589 176.300 0.105 0.000 0.992 440 D CA 1.666 55.715 54.000 0.081 0.000 0.833 440 D CB -0.153 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 4.123 4.320 -0.003 0.000 0.217 441 A C 2.157 179.842 177.584 0.168 0.000 1.175 441 A CA 1.050 53.171 52.037 0.140 0.000 0.627 441 A CB -0.897 18.202 19.000 0.164 0.000 0.815 441 A HN 0.300 nan 8.150 nan 0.000 0.443 442 Y N 0.565 120.925 120.300 0.100 0.000 2.089 442 Y HA -0.212 4.336 4.550 -0.003 0.000 0.282 442 Y C 2.044 177.990 175.900 0.077 0.000 1.139 442 Y CA 1.963 60.126 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 0.259 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 3.785 4.170 -0.003 0.000 0.245 443 I C 2.676 178.775 176.117 -0.029 0.000 1.097 443 I CA 1.256 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 1.067 123.890 122.820 0.005 0.000 1.892 444 A HA -0.212 4.106 4.320 -0.003 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 -0.907 18.109 19.000 0.028 0.000 0.822 444 A HN 0.388 nan 8.150 nan 0.000 0.447 445 L N -1.775 119.408 121.223 -0.068 0.000 1.976 445 L HA -0.188 4.150 4.340 -0.003 0.000 0.209 445 L C 2.827 179.618 176.870 -0.132 0.000 1.071 445 L CA 1.704 56.488 54.840 -0.094 0.000 0.746 445 L CB -0.501 41.486 42.059 -0.120 0.000 0.890 445 L HN 0.228 nan 8.230 nan 0.000 0.432 446 R N -0.171 120.186 120.500 -0.240 0.000 2.159 446 R HA -0.137 4.201 4.340 -0.003 0.000 0.237 446 R C 2.281 178.534 176.300 -0.079 0.000 1.131 446 R CA 1.144 57.135 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 0.204 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 4.264 4.340 -0.003 0.000 0.229 447 R C 1.985 178.273 176.300 -0.020 0.000 1.120 447 R CA 1.483 57.565 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 0.272 nan 8.270 nan 0.000 0.436 448 E N 0.362 120.549 120.200 -0.022 0.000 2.118 448 E HA -0.243 4.105 4.350 -0.003 0.000 0.195 448 E C 1.487 178.082 176.600 -0.009 0.000 0.992 448 E CA 1.592 57.985 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 -0.191 4.157 4.350 -0.003 0.000 0.190 449 E C 1.876 178.478 176.600 0.003 0.000 0.982 449 E CA 1.222 57.618 56.400 -0.006 0.000 0.800 449 E CB -0.115 29.580 29.700 -0.008 0.000 0.756 449 E HN 0.253 nan 8.360 nan 0.000 0.449 450 D N 0.894 121.295 120.400 0.001 0.000 2.123 450 D HA -0.195 4.443 4.640 -0.003 0.000 0.196 450 D C 1.519 177.823 176.300 0.006 0.000 0.992 450 D CA 1.449 55.453 54.000 0.006 0.000 0.833 450 D CB 0.016 40.814 40.800 -0.004 0.000 0.954 450 D HN -0.005 nan 8.370 nan 0.000 0.455 451 D N -0.542 119.860 120.400 0.002 0.000 2.104 451 D HA -0.165 4.473 4.640 -0.003 0.000 0.194 451 D C 2.055 178.361 176.300 0.011 0.000 0.994 451 D CA 0.761 54.764 54.000 0.005 0.000 0.830 451 D CB -0.301 40.501 40.800 0.003 0.000 0.959 451 D HN 0.219 nan 8.370 nan 0.000 0.452 452 R N 0.494 120.999 120.500 0.010 0.000 2.081 452 R HA -0.108 4.230 4.340 -0.003 0.000 0.235 452 R C 2.080 178.389 176.300 0.016 0.000 1.131 452 R CA 1.064 57.171 56.100 0.012 0.000 0.960 452 R CB -0.240 30.065 30.300 0.008 0.000 0.856 452 R HN 0.024 nan 8.270 nan 0.000 0.436 453 V N 0.681 120.604 119.914 0.016 0.000 2.427 453 V HA -0.190 3.928 4.120 -0.003 0.000 0.248 453 V C 2.494 178.610 176.094 0.038 0.000 1.051 453 V CA 2.067 64.382 62.300 0.025 0.000 1.048 453 V CB -0.612 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 -0.413 120.105 120.500 0.030 0.000 2.090 454 R HA -0.029 4.309 4.340 -0.003 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 0.028 0.000 2.541 455 M HA 0.065 4.544 4.480 -0.003 0.000 0.252 455 M C 0.089 176.414 176.300 0.043 0.000 1.125 455 M CA 0.486 55.804 55.300 0.030 0.000 1.091 455 M CB 0.716 33.329 32.600 0.023 0.000 1.420 455 M HN -0.136 nan 8.290 nan 0.000 0.486 456 T N 4.023 118.607 114.554 0.049 0.000 2.728 456 T HA 0.276 4.624 4.350 -0.003 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 0.639 69.532 68.868 0.042 0.000 0.912 456 T HN 0.124 nan 8.240 nan 0.000 0.484 457 P HA 0.039 nan 4.420 nan 0.000 0.265 457 P C -0.548 176.898 177.300 0.243 0.000 1.193 457 P CA -0.115 63.100 63.100 0.192 0.000 0.765 457 P CB 0.427 32.271 31.700 0.241 0.000 0.823 458 H N 4.557 123.716 119.070 0.149 0.000 2.548 458 H HA 0.155 4.709 4.556 -0.003 0.000 0.331 458 H C -1.111 174.344 175.328 0.212 0.000 1.093 458 H CA -1.753 54.372 56.048 0.129 0.000 1.367 458 H CB 1.136 30.939 29.762 0.067 0.000 1.455 458 H HN 0.239 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 1.971 65.273 63.100 0.336 0.000 0.880 459 P CB -0.150 31.623 31.700 0.123 0.000 0.791 460 V N -1.917 118.179 119.914 0.303 0.000 2.913 460 V HA -0.162 3.956 4.120 -0.003 0.000 0.260 460 V C 2.023 178.074 176.094 -0.071 0.000 1.098 460 V CA 1.504 63.804 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 0.165 120.374 120.200 0.014 0.000 2.106 461 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 461 E C 1.899 178.434 176.600 -0.108 0.000 0.984 461 E CA 1.612 57.975 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 1.378 121.368 119.950 0.066 0.000 2.234 462 F HA -0.131 4.394 4.527 -0.003 0.000 0.299 462 F C 2.397 178.216 175.800 0.032 0.000 1.087 462 F CA 1.126 59.183 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 -0.003 120.265 120.200 0.114 0.000 2.110 463 E HA -0.197 4.151 4.350 -0.003 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 -0.556 120.497 121.223 -0.282 0.000 2.162 464 L HA -0.067 4.271 4.340 -0.003 0.000 0.205 464 L C 1.149 177.726 176.870 -0.488 0.000 1.086 464 L CA 1.484 55.984 54.840 -0.567 0.000 0.778 464 L CB -0.181 41.203 42.059 -1.125 0.000 0.928 464 L HN 0.250 nan 8.230 nan 0.000 0.446 465 Y N -4.428 115.857 120.300 -0.025 0.000 2.527 465 Y HA 0.120 4.668 4.550 -0.003 0.000 0.247 465 Y C 1.765 177.643 175.900 -0.035 0.000 1.138 465 Y CA -1.192 56.874 58.100 -0.056 0.000 1.228 465 Y CB -0.828 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 0.790 121.115 120.300 0.041 0.000 2.181 466 Y HA -0.167 4.381 4.550 -0.003 0.000 0.288 466 Y C 1.952 177.887 175.900 0.059 0.000 1.146 466 Y CA 1.816 59.953 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 -0.129 115.629 115.700 0.097 0.000 2.803 467 S HA 0.108 4.577 4.470 -0.003 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 -0.799 62.455 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 4.118 4.120 -0.003 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