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_D 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 1.200 123.752 122.820 -0.447 0.000 1.892 2 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 2 A C 1.960 179.261 177.584 -0.472 0.000 1.188 2 A CA 2.618 54.094 52.037 -0.936 0.000 0.631 2 A CB -1.478 17.058 19.000 -0.772 0.000 0.822 2 A HN 1.009 nan 8.150 nan 0.000 0.447 3 E N -0.629 119.440 120.200 -0.218 0.000 2.108 3 E HA -0.262 4.086 4.350 -0.003 0.000 0.203 3 E C 1.903 178.488 176.600 -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 29.139 29.700 -0.043 0.000 0.744 3 E HN 0.828 nan 8.360 nan 0.000 0.456 4 H N -0.693 118.318 119.070 -0.098 0.000 2.326 4 H HA -0.069 4.485 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 1.728 57.748 56.048 -0.047 0.000 1.334 4 H CB 0.024 29.761 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 -0.169 0.000 2.287 5 V HA -0.275 3.843 4.120 -0.003 0.000 0.248 5 V C 2.987 179.063 176.094 -0.029 0.000 1.053 5 V CA 1.681 63.917 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 0.465 121.684 121.223 -0.007 0.000 2.127 6 L HA -0.202 4.136 4.340 -0.003 0.000 0.211 6 L C 2.759 179.634 176.870 0.009 0.000 1.089 6 L CA 2.133 56.997 54.840 0.039 0.000 0.757 6 L CB -0.822 41.260 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 4.172 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 0.840 62.931 62.100 -0.016 0.000 1.141 7 T CB -0.271 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 4.416 4.480 -0.003 0.000 0.258 8 M C 2.233 178.618 176.300 0.142 0.000 1.071 8 M CA 1.400 56.746 55.300 0.078 0.000 1.088 8 M CB -0.740 31.847 32.600 -0.022 0.000 1.360 8 M HN 0.226 nan 8.290 nan 0.000 0.404 9 L N 0.539 121.799 121.223 0.062 0.000 2.013 9 L HA -0.240 4.098 4.340 -0.003 0.000 0.212 9 L C 1.860 178.757 176.870 0.044 0.000 1.073 9 L CA 2.070 56.944 54.840 0.056 0.000 0.753 9 L CB -1.172 40.913 42.059 0.045 0.000 0.890 9 L HN 0.337 nan 8.230 nan 0.000 0.432 10 N N -1.389 117.325 118.700 0.023 0.000 2.207 10 N HA -0.125 4.613 4.740 -0.003 0.000 0.182 10 N C 1.724 177.219 175.510 -0.026 0.000 1.020 10 N CA 0.547 53.597 53.050 0.001 0.000 0.858 10 N CB -0.082 38.402 38.487 -0.005 0.000 0.991 10 N HN 0.278 nan 8.380 nan 0.000 0.427 11 E N 0.032 120.200 120.200 -0.052 0.000 2.333 11 E HA -0.156 4.192 4.350 -0.003 0.000 0.198 11 E C 0.283 176.634 176.600 -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 -0.781 118.283 119.070 -0.009 0.000 3.230 12 H HA 0.156 4.710 4.556 -0.003 0.000 0.259 12 H C -0.317 175.011 175.328 0.000 0.000 1.195 12 H CA -0.022 56.024 56.048 -0.003 0.000 1.112 12 H CB 0.720 30.480 29.762 -0.003 0.000 1.638 12 H HN 0.157 nan 8.280 nan 0.000 0.624 13 E N 1.115 121.355 120.200 0.067 0.000 2.269 13 E HA -0.148 4.200 4.350 -0.003 0.000 0.223 13 E C -0.322 176.303 176.600 0.042 0.000 1.244 13 E CA 0.104 56.527 56.400 0.038 0.000 0.713 13 E CB -1.069 28.646 29.700 0.025 0.000 1.178 13 E HN 0.070 nan 8.360 nan 0.000 0.370 14 V N 1.066 121.013 119.914 0.054 0.000 2.458 14 V HA -0.122 3.996 4.120 -0.003 0.000 0.287 14 V C 1.562 177.628 176.094 -0.045 0.000 1.009 14 V CA 1.150 63.472 62.300 0.038 0.000 1.091 14 V CB 0.943 32.793 31.823 0.045 0.000 0.960 14 V HN 0.296 nan 8.190 nan 0.000 0.476 15 K N 3.623 123.977 120.400 -0.076 0.000 2.243 15 K HA 0.210 4.529 4.320 -0.003 0.000 0.201 15 K C -0.265 175.875 176.600 -0.768 0.000 1.051 15 K CA 0.899 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 -1.018 118.928 119.950 -0.006 0.000 2.613 16 F HA 0.360 4.885 4.527 -0.003 0.000 0.310 16 F C -0.744 175.054 175.800 -0.002 0.000 1.085 16 F CA -1.233 56.751 58.000 -0.027 0.000 0.945 16 F CB 1.601 40.603 39.000 0.002 0.000 1.298 16 F HN -0.492 nan 8.300 nan 0.000 0.455 17 V N 1.164 121.170 119.914 0.153 0.000 2.444 17 V HA 0.318 4.436 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 61.725 62.300 0.097 0.000 0.850 17 V CB 1.752 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 4.350 124.852 120.400 0.172 0.000 2.396 18 D HA 0.388 5.026 4.640 -0.003 0.000 0.225 18 D C -0.563 175.829 176.300 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 4.383 125.686 121.223 0.132 0.000 2.369 19 L HA 0.334 4.672 4.340 -0.003 0.000 0.279 19 L C 0.691 177.656 176.870 0.159 0.000 1.108 19 L CA 0.327 55.251 54.840 0.139 0.000 0.852 19 L CB 0.230 42.363 42.059 0.122 0.000 1.169 19 L HN 0.301 nan 8.230 nan 0.000 0.452 20 R N 4.247 124.837 120.500 0.151 0.000 2.637 20 R HA 0.761 5.099 4.340 -0.003 0.000 0.291 20 R C -0.969 175.468 176.300 0.227 0.000 0.963 20 R CA -0.607 55.567 56.100 0.123 0.000 0.901 20 R CB 2.133 32.447 30.300 0.022 0.000 1.160 20 R HN 0.472 nan 8.270 nan 0.000 0.457 21 F N -2.199 117.750 119.950 -0.002 0.000 2.662 21 F HA 0.566 5.091 4.527 -0.003 0.000 0.312 21 F C -0.909 174.930 175.800 0.065 0.000 1.113 21 F CA -1.058 56.955 58.000 0.022 0.000 0.951 21 F CB 1.483 40.493 39.000 0.017 0.000 1.344 21 F HN 0.149 nan 8.300 nan 0.000 0.462 22 T N 1.616 116.327 114.554 0.262 0.000 2.824 22 T HA 0.410 4.758 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 -0.492 61.720 62.100 0.186 0.000 1.009 22 T CB 1.209 70.256 68.868 0.299 0.000 0.955 22 T HN 0.756 nan 8.240 nan 0.000 0.452 23 D N 1.339 121.812 120.400 0.122 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 -0.521 53.523 54.000 0.073 0.000 1.069 23 D CB -0.201 40.461 40.800 -0.231 0.000 1.113 23 D HN 0.324 nan 8.370 nan 0.000 0.571 24 T N -0.563 114.132 114.554 0.235 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 0.289 0.000 1.039 24 T CA 1.374 63.680 62.100 0.344 0.000 1.142 24 T CB -0.215 68.887 68.868 0.390 0.000 0.866 24 T HN 0.396 nan 8.240 nan 0.000 0.444 25 K N 0.198 120.698 120.400 0.166 0.000 2.283 25 K HA 0.080 4.398 4.320 -0.003 0.000 0.202 25 K C 1.695 178.377 176.600 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 1.087 109.965 108.800 0.131 0.000 2.211 26 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.201 26 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.201 26 G C -0.181 174.760 174.900 0.069 0.000 0.997 26 G CA -0.265 44.901 45.100 0.110 0.000 0.652 26 G HN 0.146 nan 8.290 nan 0.000 0.500 27 K N 1.891 122.315 120.400 0.039 0.000 2.339 27 K HA 0.461 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 -0.377 55.914 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 3.886 124.064 120.200 -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 -0.228 56.110 56.400 -0.103 0.000 0.916 28 E CB 0.463 30.128 29.700 -0.059 0.000 0.993 28 E HN 0.432 nan 8.360 nan 0.000 0.446 29 Q N 2.862 122.412 119.800 -0.418 0.000 2.212 29 Q HA 0.300 4.638 4.340 -0.003 0.000 0.238 29 Q C -0.144 175.616 176.000 -0.401 0.000 0.955 29 Q CA -0.446 55.014 55.803 -0.571 0.000 0.906 29 Q CB 1.564 29.524 28.738 -1.297 0.000 1.215 29 Q HN 0.670 nan 8.270 nan 0.000 0.478 30 H N -2.226 116.631 119.070 -0.355 0.000 3.079 30 H HA 0.662 5.216 4.556 -0.003 0.000 0.356 30 H C -1.805 173.496 175.328 -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 30.381 29.762 -0.067 0.000 1.882 30 H HN 0.387 nan 8.280 nan 0.000 0.543 31 V N 1.946 121.755 119.914 -0.175 0.000 2.925 31 V HA 0.644 4.762 4.120 -0.003 0.000 0.311 31 V C -0.954 175.065 176.094 -0.124 0.000 1.104 31 V CA -0.243 61.932 62.300 -0.208 0.000 0.954 31 V CB 2.324 34.118 31.823 -0.048 0.000 1.022 31 V HN 1.068 nan 8.190 nan 0.000 0.427 32 T N 7.076 121.550 114.554 -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 1.277 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 1.776 39.676 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 0.025 177.042 177.300 -0.471 0.000 1.205 34 P CA -0.083 62.760 63.100 -0.429 0.000 0.771 34 P CB 0.760 31.982 31.700 -0.797 0.000 0.858 35 A N 3.702 126.278 122.820 -0.408 0.000 1.948 35 A HA -0.252 4.067 4.320 -0.003 0.000 0.220 35 A C 1.618 179.094 177.584 -0.180 0.000 1.177 35 A CA 2.185 54.076 52.037 -0.242 0.000 0.636 35 A CB -1.818 17.080 19.000 -0.171 0.000 0.815 35 A HN 0.802 nan 8.150 nan 0.000 0.449 36 H N -0.936 118.044 119.070 -0.151 0.000 2.567 36 H HA 0.099 4.653 4.556 -0.003 0.000 0.281 36 H C 1.079 176.338 175.328 -0.115 0.000 1.055 36 H CA 1.253 57.234 56.048 -0.112 0.000 1.185 36 H CB -0.274 29.428 29.762 -0.099 0.000 1.325 36 H HN 0.472 nan 8.280 nan 0.000 0.622 37 Q N 0.143 119.887 119.800 -0.093 0.000 2.217 37 Q HA 0.238 4.576 4.340 -0.003 0.000 0.217 37 Q C -0.103 175.724 176.000 -0.287 0.000 0.844 37 Q CA -0.014 55.717 55.803 -0.119 0.000 0.957 37 Q CB 1.407 30.028 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 0.064 176.184 176.094 0.043 0.000 1.049 38 V CA -0.089 62.025 62.300 -0.310 0.000 0.932 38 V CB -0.004 31.679 31.823 -0.233 0.000 1.011 38 V HN 0.353 nan 8.190 nan 0.000 0.475 39 N N 3.348 122.145 118.700 0.163 0.000 2.710 39 N HA 0.468 5.206 4.740 -0.003 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 1.939 40.500 38.487 0.123 0.000 1.532 39 N HN 0.399 nan 8.380 nan 0.000 0.499 40 A N 1.533 124.512 122.820 0.266 0.000 1.827 40 A HA -0.428 3.890 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 -1.729 17.354 19.000 0.137 0.000 0.840 40 A HN 0.922 nan 8.150 nan 0.000 0.513 41 E N -1.833 118.466 120.200 0.165 0.000 2.136 41 E HA -0.299 4.049 4.350 -0.003 0.000 0.208 41 E C 1.725 178.408 176.600 0.138 0.000 1.035 41 E CA 1.713 58.191 56.400 0.130 0.000 0.838 41 E CB -0.481 29.286 29.700 0.111 0.000 0.748 41 E HN 0.733 nan 8.360 nan 0.000 0.459 42 F N 1.010 120.951 119.950 -0.016 0.000 2.010 42 F HA -0.206 4.319 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 1.523 59.430 58.000 -0.154 0.000 1.181 42 F CB -0.654 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 0.595 120.442 119.950 -0.171 0.000 2.494 43 F HA -0.086 4.439 4.527 -0.003 0.000 0.298 43 F C 2.363 178.077 175.800 -0.143 0.000 1.106 43 F CA 1.281 59.133 58.000 -0.246 0.000 1.452 43 F CB -0.710 38.243 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 -0.089 4.259 4.350 -0.003 0.000 0.191 44 E C 1.023 177.618 176.600 -0.008 0.000 0.966 44 E CA 0.640 57.067 56.400 0.045 0.000 0.823 44 E CB 0.109 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 -0.053 120.138 120.200 -0.014 0.000 2.437 45 E HA 0.210 4.558 4.350 -0.003 0.000 0.195 45 E C 0.008 176.577 176.600 -0.050 0.000 1.029 45 E CA 0.365 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 1.129 109.851 108.800 -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 -0.193 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 -0.289 120.111 120.400 0.001 0.000 2.443 47 K HA 0.460 4.778 4.320 -0.003 0.000 0.252 47 K C 0.125 176.779 176.600 0.090 0.000 0.933 47 K CA -0.964 55.374 56.287 0.085 0.000 0.792 47 K CB 1.661 34.253 32.500 0.154 0.000 1.185 47 K HN 0.442 nan 8.250 nan 0.000 0.425 48 M N 3.473 123.131 119.600 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 -0.261 55.110 55.300 0.119 0.000 1.137 48 M CB -0.502 32.129 32.600 0.051 0.000 1.576 48 M HN 0.504 nan 8.290 nan 0.000 0.461 49 F N -0.099 119.822 119.950 -0.048 0.000 2.643 49 F HA 0.540 5.065 4.527 -0.003 0.000 0.314 49 F C -0.757 175.031 175.800 -0.021 0.000 1.096 49 F CA -2.159 55.828 58.000 -0.023 0.000 0.953 49 F CB 0.696 39.689 39.000 -0.012 0.000 1.345 49 F HN 0.501 nan 8.300 nan 0.000 0.468 50 D N 1.194 121.495 120.400 -0.165 0.000 2.402 50 D HA 0.337 4.975 4.640 -0.003 0.000 0.235 50 D C 1.347 177.337 176.300 -0.516 0.000 1.226 50 D CA 0.457 54.274 54.000 -0.306 0.000 0.918 50 D CB 0.914 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 2.173 110.402 108.800 -0.952 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 1.560 176.399 174.900 -0.103 0.000 1.121 51 G CA 0.695 45.392 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 -0.215 4.253 4.470 -0.003 0.000 0.229 52 S C 2.462 177.079 174.600 0.029 0.000 1.043 52 S CA 2.325 60.516 58.200 -0.014 0.000 1.038 52 S CB -0.454 62.726 63.200 -0.034 0.000 0.872 52 S HN 0.584 nan 8.310 nan 0.000 0.456 53 S N 0.416 116.128 115.700 0.020 0.000 2.631 53 S HA 0.301 4.769 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 -0.506 57.711 58.200 0.027 0.000 0.920 53 S CB -0.423 62.794 63.200 0.029 0.000 0.776 53 S HN 0.398 nan 8.310 nan 0.000 0.517 54 I N 3.168 123.746 120.570 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 4.329 113.022 108.800 -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 45.438 45.100 -0.097 0.000 0.976 55 G HN 1.236 nan 8.290 nan 0.000 0.446 56 G N 1.093 109.938 108.800 0.075 0.000 2.157 56 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.239 56 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.239 56 G C 0.193 175.404 174.900 0.518 0.000 0.982 56 G CA 0.222 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 0.904 120.283 119.600 -0.370 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 34.575 32.600 -0.514 0.000 1.743 65 M HN 0.271 nan 8.290 nan 0.000 0.460 66 V N 2.742 122.652 119.914 -0.008 0.000 2.448 66 V HA 0.487 4.605 4.120 -0.003 0.000 0.295 66 V C -0.974 175.128 176.094 0.012 0.000 1.025 66 V CA -0.622 61.707 62.300 0.048 0.000 0.859 66 V CB 1.669 33.483 31.823 -0.016 0.000 0.988 66 V HN 0.708 nan 8.190 nan 0.000 0.431 67 L N 7.361 128.572 121.223 -0.020 0.000 2.325 67 L HA 0.386 4.724 4.340 -0.003 0.000 0.284 67 L C 0.003 176.777 176.870 -0.161 0.000 1.089 67 L CA -0.000 54.731 54.840 -0.181 0.000 0.836 67 L CB 1.011 42.913 42.059 -0.261 0.000 1.184 67 L HN 0.642 nan 8.230 nan 0.000 0.444 68 M N 8.169 127.673 119.600 -0.161 0.000 2.055 68 M HA 0.361 4.839 4.480 -0.003 0.000 0.347 68 M C -2.310 173.878 176.300 -0.187 0.000 1.123 68 M CA -2.605 52.588 55.300 -0.178 0.000 1.035 68 M CB 0.852 33.381 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 -0.918 176.356 177.300 -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 3.397 123.815 120.400 0.030 0.000 2.441 70 D HA 0.236 4.874 4.640 -0.003 0.000 0.221 70 D C 1.324 177.706 176.300 0.135 0.000 1.156 70 D CA -0.553 53.491 54.000 0.073 0.000 0.896 70 D CB 0.387 41.218 40.800 0.051 0.000 1.028 70 D HN 0.273 nan 8.370 nan 0.000 0.509 71 A N 2.927 125.862 122.820 0.192 0.000 2.234 71 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 71 A C 2.081 179.746 177.584 0.135 0.000 1.167 71 A CA 1.526 53.686 52.037 0.205 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 -0.385 115.372 115.700 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 1.535 59.781 58.200 0.077 0.000 0.957 72 S CB -1.185 62.043 63.200 0.048 0.000 0.784 72 S HN 0.802 nan 8.310 nan 0.000 0.499 73 T N -0.081 114.531 114.554 0.097 0.000 3.148 73 T HA 0.477 4.825 4.350 -0.003 0.000 0.253 73 T C 0.609 175.363 174.700 0.091 0.000 1.134 73 T CA 0.170 62.323 62.100 0.088 0.000 1.051 73 T CB -0.568 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 1.621 124.511 122.820 0.117 0.000 2.515 74 A HA 0.544 4.862 4.320 -0.003 0.000 0.263 74 A C 0.082 177.696 177.584 0.051 0.000 1.096 74 A CA -0.421 51.674 52.037 0.096 0.000 0.769 74 A CB -0.249 18.816 19.000 0.108 0.000 1.040 74 A HN 0.516 nan 8.150 nan 0.000 0.505 75 V N 3.372 123.293 119.914 0.012 0.000 2.789 75 V HA 0.431 4.549 4.120 -0.003 0.000 0.311 75 V C -0.142 175.905 176.094 -0.079 0.000 1.073 75 V CA -0.813 61.468 62.300 -0.033 0.000 0.921 75 V CB 1.648 33.453 31.823 -0.031 0.000 1.009 75 V HN 0.761 nan 8.190 nan 0.000 0.426 76 I N 2.542 123.030 120.570 -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 9.362 129.667 120.400 -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 41.893 40.800 -0.454 0.000 1.120 77 D HN 0.350 nan 8.370 nan 0.000 0.482 78 P HA -0.013 nan 4.420 nan 0.000 0.245 78 P C 0.530 177.450 177.300 -0.634 0.000 1.212 78 P CA 0.419 63.148 63.100 -0.618 0.000 0.774 78 P CB 0.118 31.324 31.700 -0.824 0.000 0.999 79 F N -1.934 117.966 119.950 -0.083 0.000 2.619 79 F HA 0.249 4.774 4.527 -0.003 0.000 0.281 79 F C 1.302 177.194 175.800 0.154 0.000 1.065 79 F CA -0.624 57.371 58.000 -0.009 0.000 1.304 79 F CB -0.903 38.060 39.000 -0.061 0.000 1.059 79 F HN -0.334 nan 8.300 nan 0.000 0.648 80 F N 1.400 121.482 119.950 0.220 0.000 2.602 80 F HA 0.270 4.795 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 -0.723 57.360 58.000 0.137 0.000 1.321 80 F CB -0.229 38.840 39.000 0.114 0.000 1.094 80 F HN 0.024 nan 8.300 nan 0.000 0.594 81 A N 1.818 124.789 122.820 0.252 0.000 1.933 81 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 81 A C 0.691 178.372 177.584 0.162 0.000 1.175 81 A CA 1.077 53.211 52.037 0.162 0.000 0.628 81 A CB -0.576 18.486 19.000 0.104 0.000 0.814 81 A HN 0.688 nan 8.150 nan 0.000 0.444 82 D N 0.030 120.549 120.400 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 -0.068 54.077 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 1.028 116.853 115.700 0.207 0.000 2.571 83 S HA 0.070 4.538 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 0.166 58.467 58.200 0.169 0.000 1.120 83 S CB -0.338 62.931 63.200 0.115 0.000 0.923 83 S HN 0.299 nan 8.310 nan 0.000 0.504 84 T N 6.590 121.268 114.554 0.206 0.000 2.824 84 T HA 0.380 4.728 4.350 -0.003 0.000 0.282 84 T C -0.840 173.923 174.700 0.106 0.000 0.993 84 T CA -0.630 61.612 62.100 0.236 0.000 0.967 84 T CB 1.179 70.305 68.868 0.431 0.000 0.960 84 T HN 0.522 nan 8.240 nan 0.000 0.441 85 L N 4.919 126.200 121.223 0.097 0.000 2.280 85 L HA 0.560 4.898 4.340 -0.003 0.000 0.287 85 L C -0.607 176.304 176.870 0.069 0.000 1.023 85 L CA -0.674 54.190 54.840 0.040 0.000 0.819 85 L CB 0.496 42.577 42.059 0.036 0.000 1.212 85 L HN 0.705 nan 8.230 nan 0.000 0.420 86 I N 6.036 126.623 120.570 0.029 0.000 2.496 86 I HA 0.198 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 0.162 61.482 61.300 0.033 0.000 1.404 86 I CB 0.931 38.901 38.000 -0.049 0.000 1.403 86 I HN 0.463 nan 8.210 nan 0.000 0.539 87 I N 6.445 127.075 120.570 0.100 0.000 2.439 87 I HA 0.342 4.510 4.170 -0.003 0.000 0.285 87 I C 0.083 176.261 176.117 0.101 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 4.063 124.615 120.500 0.086 0.000 2.643 88 R HA 0.415 4.753 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 0.263 56.413 56.100 0.083 0.000 1.107 88 R CB 0.633 30.984 30.300 0.085 0.000 0.999 88 R HN 0.673 nan 8.270 nan 0.000 0.460 89 C N 1.896 121.237 119.300 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 -0.885 58.136 59.018 0.004 0.000 1.721 89 C CB 1.939 29.657 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 -0.593 175.632 176.300 -0.126 0.000 1.010 90 D CA -0.201 53.749 54.000 -0.084 0.000 0.880 90 D CB 1.475 42.229 40.800 -0.076 0.000 1.209 90 D HN 0.237 nan 8.370 nan 0.000 0.451 91 I N 2.611 123.095 120.570 -0.142 0.000 2.322 91 I HA 0.209 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 -0.088 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 0.363 177.185 176.870 -0.080 0.000 1.020 92 L CA -1.063 53.731 54.840 -0.077 0.000 0.812 92 L CB 1.479 43.501 42.059 -0.063 0.000 1.264 92 L HN 0.405 nan 8.230 nan 0.000 0.439 93 E N 4.251 124.428 120.200 -0.040 0.000 2.299 93 E HA 0.135 4.483 4.350 -0.003 0.000 0.272 93 E C -2.306 174.268 176.600 -0.042 0.000 1.043 93 E CA -1.523 54.860 56.400 -0.028 0.000 0.895 93 E CB 0.609 30.314 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 0.775 178.056 177.300 -0.031 0.000 1.227 94 P CA 0.666 63.738 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 3.215 112.000 108.800 -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 1.146 46.235 45.100 -0.018 0.000 0.966 95 G HN 0.665 nan 8.290 nan 0.000 0.690 96 T N -0.290 114.253 114.554 -0.017 0.000 2.897 96 T HA 0.151 4.499 4.350 -0.003 0.000 0.271 96 T C 1.383 176.072 174.700 -0.018 0.000 1.084 96 T CA 1.582 63.672 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 0.985 177.838 176.870 -0.028 0.000 1.241 97 L CA 0.920 55.743 54.840 -0.028 0.000 0.819 97 L CB -2.003 40.041 42.059 -0.025 0.000 1.679 97 L HN 0.491 nan 8.230 nan 0.000 0.889 98 Q N -0.214 119.569 119.800 -0.028 0.000 2.396 98 Q HA 0.598 4.936 4.340 -0.003 0.000 0.220 98 Q C 1.128 177.105 176.000 -0.039 0.000 0.900 98 Q CA 0.590 56.375 55.803 -0.030 0.000 0.925 98 Q CB 0.750 29.471 28.738 -0.029 0.000 1.065 98 Q HN 0.633 nan 8.270 nan 0.000 0.535 99 G N 0.671 109.449 108.800 -0.037 0.000 3.353 99 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.682 99 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.682 99 G C -1.263 173.615 174.900 -0.037 0.000 1.192 99 G CA -1.064 44.008 45.100 -0.046 0.000 1.111 99 G HN 0.141 nan 8.290 nan 0.000 0.493 100 Y N 2.291 122.458 120.300 -0.221 0.000 2.916 100 Y HA 0.056 4.604 4.550 -0.003 0.000 0.344 100 Y C 1.803 177.554 175.900 -0.248 0.000 1.282 100 Y CA 0.873 58.805 58.100 -0.281 0.000 1.604 100 Y CB 0.566 38.750 38.460 -0.460 0.000 1.207 100 Y HN 0.754 nan 8.280 nan 0.000 0.561 101 D N 2.140 122.243 120.400 -0.494 0.000 2.338 101 D HA 0.009 4.647 4.640 -0.003 0.000 0.239 101 D C 1.369 177.427 176.300 -0.403 0.000 1.095 101 D CA 0.509 54.283 54.000 -0.376 0.000 0.888 101 D CB 0.057 40.694 40.800 -0.271 0.000 0.899 101 D HN 0.528 nan 8.370 nan 0.000 0.525 102 R N -0.333 119.807 120.500 -0.601 0.000 2.487 102 R HA 0.081 4.419 4.340 -0.003 0.000 0.272 102 R C -0.369 175.840 176.300 -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 -0.739 0.000 1.265 102 R HN 0.042 nan 8.270 nan 0.000 0.537 103 D N 1.381 121.677 120.400 -0.173 0.000 2.338 103 D HA 0.033 4.671 4.640 -0.003 0.000 0.255 103 D C -1.452 174.809 176.300 -0.065 0.000 1.237 103 D CA -2.266 51.709 54.000 -0.042 0.000 0.883 103 D CB 1.493 42.227 40.800 -0.109 0.000 1.087 103 D HN -0.029 nan 8.370 nan 0.000 0.485 104 P HA -0.190 nan 4.420 nan 0.000 0.218 104 P C 1.388 178.483 177.300 -0.343 0.000 1.148 104 P CA 0.882 63.926 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 0.138 120.294 120.500 -0.574 0.000 2.066 105 R HA -0.047 4.291 4.340 -0.003 0.000 0.232 105 R C 2.540 178.680 176.300 -0.267 0.000 1.131 105 R CA 1.793 57.493 56.100 -0.667 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 -0.184 4.284 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 1.645 59.756 58.200 -0.149 0.000 1.042 106 S CB -0.329 62.787 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 -0.303 3.865 4.170 -0.003 0.000 0.246 107 I C 2.704 178.690 176.117 -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 -0.591 0.000 1.046 107 I HN 0.294 nan 8.210 nan 0.000 0.413 108 A N 0.847 123.604 122.820 -0.104 0.000 1.877 108 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 108 A C 2.346 179.954 177.584 0.039 0.000 1.186 108 A CA 1.536 53.592 52.037 0.032 0.000 0.620 108 A CB -0.433 18.688 19.000 0.201 0.000 0.822 108 A HN 0.321 nan 8.150 nan 0.000 0.443 109 K N -0.505 119.902 120.400 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 0.541 121.033 120.500 -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 1.370 57.474 56.100 0.006 0.000 0.951 110 R CB -0.486 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 1.365 124.214 122.820 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 53.572 52.037 0.129 0.000 0.631 111 A CB -0.327 18.745 19.000 0.120 0.000 0.814 111 A HN 0.346 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 1.451 178.127 176.600 0.127 0.000 0.987 112 E CA 1.152 57.638 56.400 0.143 0.000 0.799 112 E CB -0.228 29.540 29.700 0.113 0.000 0.752 112 E HN 0.541 nan 8.360 nan 0.000 0.449 113 D N 0.269 120.736 120.400 0.110 0.000 2.117 113 D HA -0.176 4.462 4.640 -0.003 0.000 0.197 113 D C 1.753 178.121 176.300 0.113 0.000 0.987 113 D CA 0.884 54.939 54.000 0.091 0.000 0.829 113 D CB -0.454 40.390 40.800 0.072 0.000 0.961 113 D HN 0.190 nan 8.370 nan 0.000 0.460 114 Y N 1.519 121.845 120.300 0.043 0.000 2.193 114 Y HA -0.196 4.352 4.550 -0.003 0.000 0.285 114 Y C 2.217 178.156 175.900 0.066 0.000 1.166 114 Y CA 1.186 59.317 58.100 0.051 0.000 1.181 114 Y CB -0.304 38.190 38.460 0.057 0.000 0.976 114 Y HN -0.046 nan 8.280 nan 0.000 0.520 115 L N 0.052 121.366 121.223 0.153 0.000 2.042 115 L HA -0.270 4.068 4.340 -0.003 0.000 0.210 115 L C 2.462 179.326 176.870 -0.011 0.000 1.076 115 L CA 1.865 56.757 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 -0.509 119.994 120.500 0.005 0.000 2.073 116 R HA -0.148 4.190 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 1.413 57.506 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 0.703 123.469 122.820 -0.091 0.000 2.019 117 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 117 A C 2.140 179.615 177.584 -0.183 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 -4.212 110.180 114.554 -0.271 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 1.123 63.092 62.100 -0.218 0.000 1.095 118 T CB -0.332 68.382 68.868 -0.257 0.000 0.930 118 T HN 1.643 nan 8.240 nan 0.000 0.508 119 G N 1.501 110.263 108.800 -0.064 0.000 2.186 119 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.266 119 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.266 119 G C 0.807 175.708 174.900 0.002 0.000 0.982 119 G CA 0.574 45.660 45.100 -0.023 0.000 0.670 119 G HN 0.619 nan 8.290 nan 0.000 0.533 120 I N 0.249 120.827 120.570 0.014 0.000 2.394 120 I HA 0.271 4.439 4.170 -0.003 0.000 0.251 120 I C 1.567 177.717 176.117 0.054 0.000 1.136 120 I CA 1.445 62.777 61.300 0.053 0.000 1.425 120 I CB -0.247 37.808 38.000 0.092 0.000 1.079 120 I HN 0.637 nan 8.210 nan 0.000 0.425 121 A N -0.031 122.812 122.820 0.038 0.000 2.586 121 A HA 0.305 4.623 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 0.006 0.000 1.279 121 A HN 0.107 nan 8.150 nan 0.000 0.423 122 D N -0.006 120.396 120.400 0.002 0.000 2.216 122 D HA 0.071 4.710 4.640 -0.003 0.000 0.208 122 D C 0.680 176.989 176.300 0.016 0.000 0.960 122 D CA 1.814 55.819 54.000 0.008 0.000 0.861 122 D CB 0.067 40.870 40.800 0.004 0.000 0.985 122 D HN 0.745 nan 8.370 nan 0.000 0.493 123 T N -0.831 113.723 114.554 -0.001 0.000 2.893 123 T HA 0.535 4.883 4.350 -0.003 0.000 0.293 123 T C -0.407 174.278 174.700 -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 -0.121 nan 8.240 nan 0.000 0.461 124 V N 2.270 122.201 119.914 0.028 0.000 2.394 124 V HA 0.587 4.705 4.120 -0.003 0.000 0.282 124 V C -0.597 175.505 176.094 0.014 0.000 1.031 124 V CA -0.927 61.376 62.300 0.005 0.000 0.881 124 V CB 0.729 32.664 31.823 0.188 0.000 0.982 124 V HN 0.743 nan 8.190 nan 0.000 0.451 125 L N 5.513 126.634 121.223 -0.171 0.000 2.287 125 L HA 0.608 4.946 4.340 -0.003 0.000 0.287 125 L C -0.598 176.113 176.870 -0.265 0.000 1.022 125 L CA 0.017 54.774 54.840 -0.139 0.000 0.814 125 L CB 0.968 42.844 42.059 -0.303 0.000 1.217 125 L HN 0.499 nan 8.230 nan 0.000 0.420 126 F N 1.320 121.169 119.950 -0.167 0.000 2.469 126 F HA 0.696 5.221 4.527 -0.003 0.000 0.332 126 F C 0.854 176.571 175.800 -0.139 0.000 1.103 126 F CA -0.574 57.263 58.000 -0.271 0.000 0.979 126 F CB 2.257 40.891 39.000 -0.610 0.000 1.137 126 F HN 0.453 nan 8.300 nan 0.000 0.463 127 G N 4.023 112.861 108.800 0.064 0.000 3.712 127 G HA2 0.480 4.438 3.960 -0.003 0.000 0.327 127 G HA3 0.480 4.438 3.960 -0.003 0.000 0.327 127 G C -3.216 171.778 174.900 0.158 0.000 1.566 127 G CA -1.469 43.705 45.100 0.123 0.000 0.953 127 G HN 0.223 nan 8.290 nan 0.000 0.488 128 P HA 0.238 nan 4.420 nan 0.000 0.276 128 P C -0.250 177.109 177.300 0.099 0.000 1.230 128 P CA -0.051 63.145 63.100 0.160 0.000 0.776 128 P CB 1.249 33.089 31.700 0.234 0.000 0.888 129 E N 3.568 123.833 120.200 0.108 0.000 2.731 129 E HA 0.246 4.594 4.350 -0.003 0.000 0.220 129 E C -2.306 174.314 176.600 0.034 0.000 1.087 129 E CA -1.919 54.514 56.400 0.054 0.000 1.020 129 E CB 0.100 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 -0.548 176.905 177.300 0.256 0.000 1.235 130 P CA 0.094 63.244 63.100 0.083 0.000 0.772 130 P CB 0.806 32.452 31.700 -0.090 0.000 0.871 131 E N 2.228 122.585 120.200 0.261 0.000 2.212 131 E HA 0.651 4.999 4.350 -0.003 0.000 0.270 131 E C -0.572 176.174 176.600 0.244 0.000 0.956 131 E CA -0.634 55.860 56.400 0.156 0.000 0.825 131 E CB 1.058 30.744 29.700 -0.024 0.000 1.167 131 E HN 0.414 nan 8.360 nan 0.000 0.400 132 F N -1.011 118.832 119.950 -0.178 0.000 2.643 132 F HA 0.668 5.193 4.527 -0.003 0.000 0.314 132 F C -1.382 174.095 175.800 -0.538 0.000 1.096 132 F CA -1.365 56.391 58.000 -0.407 0.000 0.953 132 F CB 0.832 39.379 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 -0.759 174.720 175.800 -0.534 0.000 1.091 133 F CA -0.878 56.815 58.000 -0.512 0.000 0.972 133 F CB 2.008 40.546 39.000 -0.770 0.000 1.150 133 F HN 0.389 nan 8.300 nan 0.000 0.467 134 L N 4.853 125.906 121.223 -0.283 0.000 2.384 134 L HA 0.465 4.803 4.340 -0.003 0.000 0.261 134 L C -1.239 175.604 176.870 -0.044 0.000 1.024 134 L CA -0.356 54.395 54.840 -0.147 0.000 0.899 134 L CB -0.421 41.599 42.059 -0.064 0.000 1.243 134 L HN 0.269 nan 8.230 nan 0.000 0.449 135 F N 1.220 121.263 119.950 0.153 0.000 2.411 135 F HA 0.416 4.941 4.527 -0.003 0.000 0.324 135 F C 1.462 177.326 175.800 0.107 0.000 1.086 135 F CA -0.739 57.345 58.000 0.140 0.000 1.028 135 F CB 0.610 39.700 39.000 0.151 0.000 1.284 135 F HN 0.345 nan 8.300 nan 0.000 0.501 136 D N -0.794 119.798 120.400 0.321 0.000 2.324 136 D HA 0.015 4.653 4.640 -0.003 0.000 0.212 136 D C -0.337 176.063 176.300 0.166 0.000 0.984 136 D CA 1.008 55.124 54.000 0.192 0.000 0.885 136 D CB 0.264 41.156 40.800 0.153 0.000 0.996 136 D HN 0.513 nan 8.370 nan 0.000 0.505 137 D N -0.358 120.149 120.400 0.178 0.000 2.970 137 D HA 0.388 5.026 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 1.907 42.763 40.800 0.094 0.000 1.590 137 D HN -0.181 nan 8.370 nan 0.000 0.551 138 I N 2.855 123.483 120.570 0.095 0.000 2.468 138 I HA 0.531 4.699 4.170 -0.003 0.000 0.285 138 I C -1.543 174.587 176.117 0.021 0.000 1.039 138 I CA -0.215 61.141 61.300 0.093 0.000 1.074 138 I CB 1.140 39.280 38.000 0.234 0.000 1.228 138 I HN 0.383 nan 8.210 nan 0.000 0.436 139 R N 6.831 127.331 120.500 -0.000 0.000 2.599 139 R HA 0.839 5.177 4.340 -0.003 0.000 0.295 139 R C -1.473 174.755 176.300 -0.121 0.000 0.963 139 R CA -0.469 55.558 56.100 -0.121 0.000 0.883 139 R CB 1.726 32.028 30.300 0.002 0.000 1.171 139 R HN 0.591 nan 8.270 nan 0.000 0.450 140 F N -1.146 118.650 119.950 -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 -1.224 56.434 58.000 -0.569 0.000 0.931 140 F CB 1.530 40.347 39.000 -0.305 0.000 1.335 140 F HN 0.627 nan 8.300 nan 0.000 0.460 141 G N -0.266 108.405 108.800 -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 -0.174 122.697 122.820 0.084 0.000 2.422 142 A HA 1.001 5.319 4.320 -0.003 0.000 0.302 142 A C -0.144 177.475 177.584 0.058 0.000 1.041 142 A CA 0.151 52.227 52.037 0.064 0.000 0.708 142 A CB 1.873 20.897 19.000 0.041 0.000 1.257 142 A HN 2.286 nan 8.150 nan 0.000 0.414 143 S N 1.552 117.282 115.700 0.049 0.000 2.638 143 S HA 0.488 4.957 4.470 -0.003 0.000 0.274 143 S C 0.836 175.456 174.600 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 1.307 nan 8.310 nan 0.000 0.474 144 I N 2.196 122.784 120.570 0.029 0.000 2.194 144 I HA -0.155 4.013 4.170 -0.003 0.000 0.246 144 I C 1.983 178.118 176.117 0.030 0.000 1.093 144 I CA 2.341 63.661 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 0.827 nan 8.210 nan 0.000 0.413 145 S N -0.316 115.391 115.700 0.012 0.000 2.603 145 S HA 0.418 4.886 4.470 -0.003 0.000 0.220 145 S C 0.630 175.206 174.600 -0.041 0.000 0.967 145 S CA 0.121 58.316 58.200 -0.008 0.000 0.920 145 S CB -0.045 63.144 63.200 -0.019 0.000 0.773 145 S HN 0.742 nan 8.310 nan 0.000 0.529 146 G N 0.113 108.899 108.800 -0.024 0.000 2.356 146 G HA2 0.414 4.372 3.960 -0.003 0.000 0.288 146 G HA3 0.414 4.372 3.960 -0.003 0.000 0.288 146 G C -1.219 173.684 174.900 0.005 0.000 1.302 146 G CA -0.310 44.757 45.100 -0.055 0.000 0.887 146 G HN 1.252 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 -1.121 173.551 174.600 0.119 0.000 1.152 147 S CA 0.003 58.245 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 -2.097 173.248 175.328 0.028 0.000 1.323 148 H CA -0.882 55.151 56.048 -0.026 0.000 1.159 148 H CB 0.990 30.729 29.762 -0.038 0.000 1.882 148 H HN 1.063 nan 8.280 nan 0.000 0.535 149 V N 0.778 120.654 119.914 -0.064 0.000 2.808 149 V HA 0.799 4.917 4.120 -0.003 0.000 0.308 149 V C -1.332 174.754 176.094 -0.013 0.000 1.099 149 V CA 0.077 62.335 62.300 -0.070 0.000 0.920 149 V CB 1.456 33.235 31.823 -0.074 0.000 1.014 149 V HN 1.328 nan 8.190 nan 0.000 0.425 150 A N 7.319 130.140 122.820 0.002 0.000 2.411 150 A HA 0.826 5.144 4.320 -0.003 0.000 0.285 150 A C -1.049 176.482 177.584 -0.088 0.000 1.129 150 A CA -0.419 51.596 52.037 -0.038 0.000 0.736 150 A CB 0.921 19.943 19.000 0.037 0.000 1.186 150 A HN 0.816 nan 8.150 nan 0.000 0.445 151 I N 1.835 122.283 120.570 -0.204 0.000 2.359 151 I HA 0.459 4.627 4.170 -0.003 0.000 0.294 151 I C -0.758 175.309 176.117 -0.083 0.000 0.987 151 I CA -0.224 60.890 61.300 -0.310 0.000 1.225 151 I CB 1.902 39.571 38.000 -0.551 0.000 1.366 151 I HN 0.602 nan 8.210 nan 0.000 0.466 152 D N 4.209 124.610 120.400 0.002 0.000 2.947 152 D HA 0.458 5.096 4.640 -0.003 0.000 0.224 152 D C -1.759 174.684 176.300 0.239 0.000 1.230 152 D CA -0.274 53.887 54.000 0.269 0.000 0.871 152 D CB 2.175 43.115 40.800 0.233 0.000 1.671 152 D HN 0.482 nan 8.370 nan 0.000 0.507 153 D N 2.109 122.659 120.400 0.251 0.000 2.736 153 D HA 0.208 4.847 4.640 -0.003 0.000 0.223 153 D C 0.583 176.900 176.300 0.028 0.000 1.231 153 D CA -0.624 53.481 54.000 0.175 0.000 0.818 153 D CB 1.590 42.557 40.800 0.278 0.000 1.587 153 D HN 0.227 nan 8.370 nan 0.000 0.463 154 I N 2.038 122.633 120.570 0.042 0.000 2.315 154 I HA -0.139 4.029 4.170 -0.003 0.000 0.251 154 I C 1.317 177.384 176.117 -0.083 0.000 1.125 154 I CA 1.787 63.070 61.300 -0.027 0.000 1.392 154 I CB -0.004 37.958 38.000 -0.064 0.000 1.065 154 I HN 0.535 nan 8.210 nan 0.000 0.424 155 E N 0.280 120.438 120.200 -0.071 0.000 2.489 155 E HA 0.112 4.460 4.350 -0.003 0.000 0.193 155 E C 0.940 177.397 176.600 -0.239 0.000 1.057 155 E CA 0.200 56.550 56.400 -0.082 0.000 0.866 155 E CB -0.182 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 0.657 109.135 108.800 -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 1.006 175.377 174.900 -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 3.039 125.608 122.820 -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 1.947 53.924 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 -0.347 120.989 121.300 0.059 0.000 2.468 158 W HA -0.054 4.604 4.660 -0.003 0.000 0.262 158 W C 0.984 177.531 176.519 0.046 0.000 1.241 158 W CA 0.848 58.219 57.345 0.043 0.000 1.232 158 W CB -1.048 28.430 29.460 0.031 0.000 1.124 158 W HN 0.328 nan 8.180 nan 0.000 0.597 159 N N 0.819 119.444 118.700 -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 0.804 53.865 53.050 0.018 0.000 0.863 159 N CB -0.061 38.440 38.487 0.023 0.000 0.980 159 N HN 0.269 nan 8.380 nan 0.000 0.458 160 S N -0.319 115.407 115.700 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 1.423 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 0.119 115.846 115.700 0.046 0.000 2.524 161 S HA 0.148 4.616 4.470 -0.003 0.000 0.216 161 S C 0.612 175.206 174.600 -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 3.783 118.312 114.554 -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 -0.255 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 -0.435 0.000 0.931 162 T HN 0.309 nan 8.240 nan 0.000 0.541 163 K N 2.738 122.996 120.400 -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 0.649 33.101 32.500 -0.080 0.000 1.019 163 K HN 0.634 nan 8.250 nan 0.000 0.475 164 Y N 1.146 121.452 120.300 0.009 0.000 2.445 164 Y HA -0.068 4.480 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 0.294 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 -1.892 118.390 120.200 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 57.988 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 45.616 45.100 0.053 0.000 0.793 166 G HN 1.346 nan 8.290 nan 0.000 0.539 167 G N -0.950 107.903 108.800 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 0.136 175.103 174.900 0.112 0.000 1.338 167 G CA 0.227 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 0.246 119.015 118.700 0.116 0.000 2.402 168 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 1.027 168 N CA 1.358 54.505 53.050 0.160 0.000 0.891 168 N CB -0.238 38.360 38.487 0.186 0.000 1.016 168 N HN 0.606 nan 8.380 nan 0.000 0.439 169 K N -1.356 119.043 120.400 -0.002 0.000 3.580 169 K HA -0.218 4.100 4.320 -0.003 0.000 0.288 169 K C 1.095 177.619 176.600 -0.128 0.000 1.160 169 K CA 1.331 57.601 56.287 -0.029 0.000 1.053 169 K CB -2.227 30.271 32.500 -0.002 0.000 1.362 169 K HN 0.422 nan 8.250 nan 0.000 0.436 170 G N 1.179 109.902 108.800 -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 0.035 174.743 174.900 -0.321 0.000 0.987 170 G CA 1.281 46.255 45.100 -0.210 0.000 0.664 170 G HN 0.607 nan 8.290 nan 0.000 0.539 171 H N 0.181 119.241 119.070 -0.016 0.000 2.723 171 H HA 0.600 5.154 4.556 -0.003 0.000 0.294 171 H C 0.672 175.982 175.328 -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 30.661 29.762 -0.021 0.000 1.439 171 H HN 0.484 nan 8.280 nan 0.000 0.474 172 R N 3.728 124.257 120.500 0.048 0.000 2.594 172 R HA 0.233 4.571 4.340 -0.003 0.000 0.265 172 R C -3.011 173.285 176.300 -0.007 0.000 1.070 172 R CA -1.666 54.434 56.100 0.001 0.000 0.909 172 R CB 2.150 32.428 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 0.037 63.117 63.100 -0.033 0.000 0.764 173 P CB 1.093 32.741 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 -1.890 118.076 119.914 0.086 0.000 2.261 175 V HA -0.024 4.094 4.120 -0.003 0.000 0.246 175 V C 1.829 177.982 176.094 0.099 0.000 1.047 175 V CA 2.101 64.470 62.300 0.115 0.000 1.015 175 V CB -0.592 31.299 31.823 0.114 0.000 0.642 175 V HN 0.548 nan 8.190 nan 0.000 0.446 176 K N 0.980 121.420 120.400 0.067 0.000 2.570 176 K HA 0.367 4.685 4.320 -0.003 0.000 0.210 176 K C 1.262 177.894 176.600 0.054 0.000 1.048 176 K CA 0.472 56.795 56.287 0.059 0.000 1.167 176 K CB 0.411 32.929 32.500 0.030 0.000 0.892 176 K HN 0.634 nan 8.250 nan 0.000 0.480 177 G N -0.218 108.613 108.800 0.053 0.000 3.502 177 G HA2 0.020 3.978 3.960 -0.003 0.000 0.267 177 G HA3 0.020 3.978 3.960 -0.003 0.000 0.267 177 G C 0.975 175.875 174.900 0.000 0.000 1.090 177 G CA -0.246 44.875 45.100 0.035 0.000 0.795 177 G HN 0.327 nan 8.290 nan 0.000 0.535 178 G N -0.170 108.630 108.800 -0.000 0.000 2.650 178 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.214 178 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.214 178 G C 0.291 175.116 174.900 -0.126 0.000 1.136 178 G CA -0.158 44.815 45.100 -0.211 0.000 0.789 178 G HN 0.372 nan 8.290 nan 0.000 0.536 179 Y N 1.058 121.320 120.300 -0.064 0.000 2.620 179 Y HA 0.355 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 -0.909 57.149 58.100 -0.070 0.000 1.529 179 Y CB -0.384 37.933 38.460 -0.238 0.000 1.321 179 Y HN 0.180 nan 8.280 nan 0.000 0.501 180 F N 1.319 121.082 119.950 -0.313 0.000 2.544 180 F HA -0.217 4.309 4.527 -0.003 0.000 0.389 180 F C -1.718 173.987 175.800 -0.159 0.000 0.588 180 F CA -0.393 57.434 58.000 -0.289 0.000 1.461 180 F CB -2.429 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 0.390 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 -0.123 62.972 63.100 -0.007 0.000 0.776 181 P CB 0.760 32.449 31.700 -0.019 0.000 0.876 182 V N 0.351 120.236 119.914 -0.047 0.000 3.096 182 V HA 0.250 4.368 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 60.375 62.300 -0.059 0.000 1.129 182 V CB -1.035 30.751 31.823 -0.061 0.000 1.014 182 V HN 0.433 nan 8.190 nan 0.000 0.486 183 P HA 0.077 nan 4.420 nan 0.000 0.266 183 P C -1.782 175.468 177.300 -0.082 0.000 1.186 183 P CA -0.429 62.643 63.100 -0.046 0.000 0.767 183 P CB -0.129 31.551 31.700 -0.034 0.000 0.820 184 P HA -0.019 nan 4.420 nan 0.000 0.245 184 P C 0.938 178.232 177.300 -0.010 0.000 1.212 184 P CA 0.494 63.559 63.100 -0.057 0.000 0.774 184 P CB 0.137 31.799 31.700 -0.063 0.000 0.999 185 V N 0.764 120.670 119.914 -0.013 0.000 2.407 185 V HA -0.148 3.970 4.120 -0.003 0.000 0.248 185 V C 1.193 177.285 176.094 -0.002 0.000 1.055 185 V CA 1.822 64.132 62.300 0.017 0.000 1.049 185 V CB -1.116 30.706 31.823 -0.001 0.000 0.662 185 V HN 0.204 nan 8.190 nan 0.000 0.455 186 D N -0.194 120.202 120.400 -0.005 0.000 2.411 186 D HA 0.106 4.744 4.640 -0.003 0.000 0.225 186 D C 1.363 177.694 176.300 0.053 0.000 1.156 186 D CA 0.603 54.635 54.000 0.054 0.000 0.874 186 D CB 1.232 42.063 40.800 0.052 0.000 1.034 186 D HN 0.265 nan 8.370 nan 0.000 0.502 187 S N 2.610 118.347 115.700 0.062 0.000 2.481 187 S HA -0.059 4.409 4.470 -0.003 0.000 0.231 187 S C 1.534 176.130 174.600 -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 1.806 179.308 177.584 -0.137 0.000 1.299 188 A CA 0.188 52.160 52.037 -0.109 0.000 0.899 188 A CB -0.349 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 -0.099 0.000 0.991 189 Q CA 2.527 58.308 55.803 -0.037 0.000 0.851 189 Q CB -0.208 28.538 28.738 0.014 0.000 0.911 189 Q HN 0.582 nan 8.270 nan 0.000 0.418 190 D N -0.495 119.853 120.400 -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 -0.107 40.716 40.800 0.038 0.000 0.955 190 D HN 0.408 nan 8.370 nan 0.000 0.465 191 I N 0.616 120.880 120.570 -0.510 0.000 2.202 191 I HA -0.193 3.975 4.170 -0.003 0.000 0.242 191 I C 2.508 178.323 176.117 -0.503 0.000 1.091 191 I CA 0.860 61.651 61.300 -0.848 0.000 1.368 191 I CB -0.176 37.343 38.000 -0.802 0.000 1.058 191 I HN -0.112 nan 8.210 nan 0.000 0.410 192 R N 0.517 120.754 120.500 -0.438 0.000 2.075 192 R HA -0.093 4.245 4.340 -0.003 0.000 0.232 192 R C 2.546 178.475 176.300 -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 0.825 116.197 115.700 -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 1.046 59.147 58.200 -0.165 0.000 1.002 193 S CB -0.122 63.094 63.200 0.027 0.000 0.829 193 S HN 0.312 nan 8.310 nan 0.000 0.467 194 E N 0.816 120.954 120.200 -0.103 0.000 2.077 194 E HA -0.102 4.246 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 0.941 57.327 56.400 -0.024 0.000 0.800 194 E CB -0.181 29.545 29.700 0.043 0.000 0.746 194 E HN 0.538 nan 8.360 nan 0.000 0.452 195 M N -0.261 119.265 119.600 -0.123 0.000 2.159 195 M HA -0.208 4.270 4.480 -0.003 0.000 0.263 195 M C 2.627 178.875 176.300 -0.087 0.000 1.063 195 M CA 1.108 56.331 55.300 -0.128 0.000 1.110 195 M CB -0.357 32.114 32.600 -0.215 0.000 1.374 195 M HN 0.221 nan 8.290 nan 0.000 0.411 196 C N 0.425 119.689 119.300 -0.061 0.000 2.432 196 C HA -0.116 4.342 4.460 -0.003 0.000 0.277 196 C C 2.688 177.684 174.990 0.009 0.000 1.249 196 C CA 0.641 59.665 59.018 0.010 0.000 1.725 196 C CB -1.097 26.695 27.740 0.087 0.000 2.028 196 C HN 0.526 nan 8.230 nan 0.000 0.477 197 L N 0.424 121.650 121.223 0.005 0.000 2.017 197 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 197 L C 2.562 179.421 176.870 -0.018 0.000 1.073 197 L CA 1.267 56.108 54.840 0.002 0.000 0.745 197 L CB -0.876 41.188 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 1.608 63.868 62.300 -0.067 0.000 1.064 198 V CB -0.360 31.425 31.823 -0.063 0.000 0.675 198 V HN 0.385 nan 8.190 nan 0.000 0.461 199 M N -0.694 118.890 119.600 -0.027 0.000 2.117 199 M HA -0.188 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 1.838 57.136 55.300 -0.003 0.000 1.114 199 M CB -0.432 32.174 32.600 0.011 0.000 1.361 199 M HN 0.370 nan 8.290 nan 0.000 0.408 200 E N -0.119 120.082 120.200 0.001 0.000 2.106 200 E HA -0.255 4.093 4.350 -0.003 0.000 0.192 200 E C 1.942 178.535 176.600 -0.012 0.000 0.984 200 E CA 1.001 57.401 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 0.073 119.856 119.800 -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 0.935 56.712 55.803 -0.043 0.000 0.875 201 Q CB 0.131 28.827 28.738 -0.071 0.000 0.927 201 Q HN 0.263 nan 8.270 nan 0.000 0.450 202 M N -1.724 117.853 119.600 -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 1.267 33.860 32.600 -0.011 0.000 1.480 202 M HN 0.357 nan 8.290 nan 0.000 0.485 203 G N 1.167 109.967 108.800 -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 -0.441 174.463 174.900 0.006 0.000 0.993 203 G CA -0.474 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 0.112 121.344 121.223 0.016 0.000 2.375 204 L HA 0.775 5.113 4.340 -0.003 0.000 0.268 204 L C 0.551 177.426 176.870 0.009 0.000 1.058 204 L CA -0.993 53.862 54.840 0.024 0.000 0.803 204 L CB 1.998 44.098 42.059 0.067 0.000 1.212 204 L HN -0.033 nan 8.230 nan 0.000 0.451 205 V N 2.470 122.380 119.914 -0.006 0.000 2.334 205 V HA 0.334 4.452 4.120 -0.003 0.000 0.281 205 V C -0.174 175.928 176.094 0.015 0.000 1.016 205 V CA -0.811 61.481 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 5.134 125.070 119.914 0.038 0.000 2.637 206 V HA 0.183 4.301 4.120 -0.003 0.000 0.296 206 V C 1.077 177.198 176.094 0.046 0.000 1.046 206 V CA 0.206 62.546 62.300 0.067 0.000 1.066 206 V CB 1.190 33.063 31.823 0.083 0.000 0.968 206 V HN 0.964 nan 8.190 nan 0.000 0.483 207 E N 2.633 122.869 120.200 0.060 0.000 2.290 207 E HA 0.479 4.827 4.350 -0.003 0.000 0.199 207 E C 0.339 176.965 176.600 0.042 0.000 0.912 207 E CA 0.707 57.133 56.400 0.043 0.000 0.924 207 E CB 1.005 30.735 29.700 0.049 0.000 0.901 207 E HN 0.791 nan 8.360 nan 0.000 0.487 208 A N 1.018 123.884 122.820 0.076 0.000 2.608 208 A HA 0.507 4.825 4.320 -0.003 0.000 0.292 208 A C -1.825 175.840 177.584 0.135 0.000 1.066 208 A CA -0.898 51.175 52.037 0.059 0.000 0.676 208 A CB 0.963 20.018 19.000 0.091 0.000 1.277 208 A HN 0.321 nan 8.150 nan 0.000 0.413 209 H N -0.439 118.679 119.070 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 0.036 0.000 1.108 209 H CA -0.336 55.731 56.048 0.031 0.000 1.201 209 H CB 0.984 30.743 29.762 -0.005 0.000 1.681 209 H HN 1.196 nan 8.280 nan 0.000 0.534 210 H N -0.639 118.519 119.070 0.146 0.000 3.014 210 H HA 0.328 4.882 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 54.940 56.048 0.046 0.000 1.128 210 H CB 0.789 30.520 29.762 -0.050 0.000 1.862 210 H HN 0.814 nan 8.280 nan 0.000 0.536 211 H N 1.207 120.317 119.070 0.066 0.000 2.732 211 H HA 0.179 4.733 4.556 -0.003 0.000 0.351 211 H C -0.171 175.231 175.328 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 0.015 0.000 1.447 211 H HN 0.696 nan 8.280 nan 0.000 0.582 212 E N 2.450 122.791 120.200 0.236 0.000 2.700 212 E HA 0.077 4.425 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 -0.706 55.884 56.400 0.316 0.000 1.010 212 E CB 1.276 30.970 29.700 -0.011 0.000 1.284 212 E HN 0.419 nan 8.360 nan 0.000 0.557 213 V N 0.739 120.834 119.914 0.301 0.000 2.407 213 V HA -0.152 3.966 4.120 -0.003 0.000 0.248 213 V C 0.966 177.167 176.094 0.177 0.000 1.055 213 V CA 1.679 64.105 62.300 0.209 0.000 1.049 213 V CB -0.476 31.385 31.823 0.064 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 0.861 115.575 114.554 0.267 0.000 2.640 215 T HA 0.357 4.705 4.350 -0.003 0.000 0.316 215 T C 1.120 175.997 174.700 0.296 0.000 1.036 215 T CA 1.246 63.470 62.100 0.208 0.000 1.009 215 T CB -0.058 68.886 68.868 0.127 0.000 1.017 215 T HN 2.380 nan 8.240 nan 0.000 0.530 216 A N -0.026 122.880 122.820 0.144 0.000 2.822 216 A HA 0.090 4.408 4.320 -0.003 0.000 0.287 216 A C 1.407 179.279 177.584 0.481 0.000 1.479 216 A CA 1.403 53.584 52.037 0.241 0.000 0.779 216 A CB -2.293 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 -2.009 106.961 108.800 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 -0.178 174.553 174.900 -0.282 0.000 1.062 217 G CA 0.788 45.910 45.100 0.037 0.000 0.798 217 G HN 1.539 nan 8.290 nan 0.000 0.496 218 Q N -0.360 119.179 119.800 -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 0.001 55.221 55.803 -0.972 0.000 0.912 218 Q CB 0.386 28.620 28.738 -0.839 0.000 1.192 218 Q HN 0.583 nan 8.270 nan 0.000 0.410 219 N N 1.903 119.932 118.700 -1.119 0.000 2.455 219 N HA 0.388 5.126 4.740 -0.003 0.000 0.278 219 N C -1.873 172.989 175.510 -1.080 0.000 1.291 219 N CA -0.737 51.638 53.050 -1.126 0.000 0.780 219 N CB 1.994 39.700 38.487 -1.302 0.000 1.520 219 N HN 0.455 nan 8.380 nan 0.000 0.486 220 E N 0.768 120.563 120.200 -0.675 0.000 2.291 220 E HA 0.376 4.724 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 -0.407 0.000 1.227 220 E HN 0.222 nan 8.360 nan 0.000 0.413 221 V N 3.227 123.316 119.914 0.293 0.000 2.328 221 V HA 0.527 4.645 4.120 -0.003 0.000 0.278 221 V C 0.149 176.451 176.094 0.347 0.000 1.021 221 V CA -0.554 61.934 62.300 0.313 0.000 0.838 221 V CB 1.017 33.022 31.823 0.305 0.000 0.999 221 V HN 0.759 nan 8.190 nan 0.000 0.447 222 A N 3.834 126.791 122.820 0.228 0.000 2.366 222 A HA 0.682 5.000 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 -0.054 52.092 52.037 0.182 0.000 0.804 222 A CB 0.718 19.821 19.000 0.171 0.000 1.064 222 A HN 0.678 nan 8.150 nan 0.000 0.499 223 T N 1.817 116.446 114.554 0.124 0.000 2.886 223 T HA 0.386 4.734 4.350 -0.003 0.000 0.292 223 T C 0.031 174.762 174.700 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 0.781 nan 8.240 nan 0.000 0.451 224 R N 3.315 123.815 120.500 0.000 0.000 2.585 224 R HA 0.199 4.537 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 -0.241 55.809 56.100 -0.084 0.000 1.072 224 R CB 0.088 30.259 30.300 -0.216 0.000 0.953 224 R HN 0.608 nan 8.270 nan 0.000 0.419 225 F N 2.553 122.490 119.950 -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 -0.348 57.636 58.000 -0.026 0.000 1.365 225 F CB 0.213 39.175 39.000 -0.062 0.000 1.143 225 F HN 0.444 nan 8.300 nan 0.000 0.601 226 N N -1.758 117.124 118.700 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 1.871 40.400 38.487 0.069 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 4.507 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 0.667 69.605 68.868 0.116 0.000 0.965 227 T HN 0.560 nan 8.240 nan 0.000 0.540 228 M N 1.957 121.674 119.600 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 2.840 58.188 55.300 0.081 0.000 1.070 228 M CB -1.112 31.558 32.600 0.116 0.000 1.241 228 M HN 0.911 nan 8.290 nan 0.000 0.488 229 T N 0.278 114.915 114.554 0.138 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 1.406 63.622 62.100 0.194 0.000 1.136 229 T CB -0.294 68.681 68.868 0.180 0.000 0.864 229 T HN 0.363 nan 8.240 nan 0.000 0.467 230 K N 0.789 121.264 120.400 0.125 0.000 2.103 230 K HA -0.051 4.267 4.320 -0.003 0.000 0.204 230 K C 2.357 179.010 176.600 0.088 0.000 1.052 230 K CA 1.028 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 0.060 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 57.772 56.287 0.096 0.000 0.935 231 K CB -0.412 32.138 32.500 0.084 0.000 0.715 231 K HN 0.150 nan 8.250 nan 0.000 0.439 232 A N 1.258 124.135 122.820 0.094 0.000 1.908 232 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 232 A C 1.645 179.010 177.584 -0.366 0.000 1.181 232 A CA 2.143 54.017 52.037 -0.271 0.000 0.627 232 A CB -0.724 17.908 19.000 -0.613 0.000 0.818 232 A HN 0.446 nan 8.150 nan 0.000 0.445 233 D N -0.094 120.264 120.400 -0.071 0.000 2.144 233 D HA -0.139 4.499 4.640 -0.003 0.000 0.199 233 D C 1.777 178.094 176.300 0.028 0.000 0.984 233 D CA 1.373 55.409 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 0.180 120.401 120.200 0.035 0.000 2.153 234 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 234 E C 2.057 178.689 176.600 0.054 0.000 0.988 234 E CA 0.299 56.731 56.400 0.054 0.000 0.811 234 E CB 0.117 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 1.398 121.959 120.570 -0.016 0.000 2.252 235 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 235 I C 2.351 178.434 176.117 -0.057 0.000 1.102 235 I CA 1.253 62.508 61.300 -0.075 0.000 1.385 235 I CB -1.009 36.889 38.000 -0.171 0.000 1.064 235 I HN 0.132 nan 8.210 nan 0.000 0.414 236 Q N 0.281 120.039 119.800 -0.069 0.000 2.124 236 Q HA -0.131 4.207 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 1.426 57.217 55.803 -0.020 0.000 0.850 236 Q CB -0.251 28.497 28.738 0.016 0.000 0.901 236 Q HN 0.515 nan 8.270 nan 0.000 0.429 237 I N -0.341 120.274 120.570 0.075 0.000 2.252 237 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 237 I C 2.299 178.513 176.117 0.161 0.000 1.102 237 I CA 0.927 62.304 61.300 0.128 0.000 1.385 237 I CB -0.385 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 2.256 122.552 120.300 -0.006 0.000 2.053 238 Y HA -0.351 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 1.868 59.944 58.100 -0.039 0.000 1.125 238 Y CB -0.200 38.225 38.460 -0.059 0.000 0.969 238 Y HN -0.039 nan 8.280 nan 0.000 0.492 239 K N -1.210 119.216 120.400 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 -0.081 0.000 1.048 239 K CA 1.859 58.017 56.287 -0.214 0.000 0.928 239 K CB -0.674 31.584 32.500 -0.403 0.000 0.713 239 K HN 0.452 nan 8.250 nan 0.000 0.442 240 Y N 1.563 121.827 120.300 -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 1.006 59.111 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 -1.020 118.880 119.914 -0.023 0.000 2.307 241 V HA -0.290 3.828 4.120 -0.003 0.000 0.245 241 V C 2.398 178.343 176.094 -0.247 0.000 1.045 241 V CA 1.709 63.979 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 2.536 64.492 62.300 -0.573 0.000 1.027 242 V CB -0.874 30.431 31.823 -0.864 0.000 0.646 242 V HN 0.670 nan 8.190 nan 0.000 0.447 243 H N -0.319 118.614 119.070 -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 0.017 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 -0.493 117.936 118.700 -0.453 0.000 2.333 244 N HA -0.076 4.662 4.740 -0.003 0.000 0.178 244 N C 1.748 176.918 175.510 -0.566 0.000 1.018 244 N CA 0.493 53.087 53.050 -0.760 0.000 0.882 244 N CB 0.257 37.726 38.487 -1.697 0.000 0.984 244 N HN 0.022 nan 8.380 nan 0.000 0.434 245 V N 0.980 120.686 119.914 -0.347 0.000 2.358 245 V HA -0.169 3.949 4.120 -0.003 0.000 0.246 245 V C 2.287 178.438 176.094 0.096 0.000 1.047 245 V CA 1.797 64.099 62.300 0.003 0.000 1.035 245 V CB -0.918 30.926 31.823 0.035 0.000 0.658 245 V HN 0.330 nan 8.190 nan 0.000 0.452 246 A N -0.817 121.980 122.820 -0.038 0.000 1.892 246 A HA -0.334 3.984 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 18.000 19.000 -0.040 0.000 0.822 246 A HN 0.696 nan 8.150 nan 0.000 0.447 247 H N -0.236 118.808 119.070 -0.042 0.000 2.352 247 H HA -0.075 4.479 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 1.856 57.877 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 1.966 178.199 176.300 -0.113 0.000 1.123 248 R CA 1.122 57.218 56.100 -0.007 0.000 0.975 248 R CB -0.261 30.059 30.300 0.033 0.000 0.866 248 R HN 0.245 nan 8.270 nan 0.000 0.446 249 F N -0.196 119.715 119.950 -0.066 0.000 2.811 249 F HA 0.141 4.666 4.527 -0.003 0.000 0.301 249 F C 1.635 177.392 175.800 -0.072 0.000 1.151 249 F CA 0.922 58.887 58.000 -0.057 0.000 1.412 249 F CB 0.357 39.330 39.000 -0.044 0.000 1.113 249 F HN 0.240 nan 8.300 nan 0.000 0.579 250 G N 0.011 108.808 108.800 -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 0.624 175.522 174.900 -0.002 0.000 0.977 250 G CA -0.131 44.936 45.100 -0.054 0.000 0.652 250 G HN 0.223 nan 8.290 nan 0.000 0.531 251 K N -0.199 120.227 120.400 0.044 0.000 2.177 251 K HA 0.689 5.007 4.320 -0.003 0.000 0.238 251 K C -0.325 176.316 176.600 0.068 0.000 1.015 251 K CA -0.096 56.233 56.287 0.070 0.000 0.922 251 K CB 1.524 34.068 32.500 0.073 0.000 1.127 251 K HN 0.157 nan 8.250 nan 0.000 0.469 252 T N -0.243 114.377 114.554 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 0.895 69.871 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 0.137 177.736 177.584 0.025 0.000 1.158 253 A CA -0.677 51.342 52.037 -0.030 0.000 0.821 253 A CB 1.559 20.463 19.000 -0.161 0.000 1.170 253 A HN 0.814 nan 8.150 nan 0.000 0.490 254 T N 0.471 114.951 114.554 -0.123 0.000 2.916 254 T HA 0.546 4.894 4.350 -0.003 0.000 0.298 254 T C -0.869 173.744 174.700 -0.144 0.000 1.031 254 T CA -0.274 61.827 62.100 0.000 0.000 0.993 254 T CB 0.296 69.240 68.868 0.126 0.000 1.045 254 T HN 0.358 nan 8.240 nan 0.000 0.454 255 F N 3.749 123.847 119.950 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 57.536 58.000 0.214 0.000 1.340 255 F CB -0.055 39.041 39.000 0.160 0.000 1.048 255 F HN 0.509 nan 8.300 nan 0.000 0.551 256 M N -0.132 119.648 119.600 0.301 0.000 2.238 256 M HA 0.298 4.776 4.480 -0.003 0.000 0.347 256 M C -2.011 174.434 176.300 0.242 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 -0.259 177.167 177.300 0.210 0.000 1.153 257 P CA 1.580 64.797 63.100 0.194 0.000 0.853 257 P CB 0.138 31.914 31.700 0.126 0.000 0.788 258 K N -1.011 119.492 120.400 0.171 0.000 2.827 258 K HA 0.220 4.538 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 -1.936 54.443 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 63.604 63.100 -0.006 0.000 0.799 259 P CB 0.489 32.194 31.700 0.009 0.000 0.809 260 M N -0.444 119.135 119.600 -0.036 0.000 2.253 260 M HA 0.333 4.811 4.480 -0.003 0.000 0.314 260 M C -0.623 175.741 176.300 0.108 0.000 1.019 260 M CA -1.145 54.163 55.300 0.012 0.000 0.932 260 M CB 2.462 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 2.952 111.250 108.800 -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 0.105 44.873 45.100 -0.553 0.000 0.643 262 G HN 0.866 nan 8.290 nan 0.000 0.522 263 D N -0.717 119.632 120.400 -0.085 0.000 2.643 263 D HA 0.302 4.940 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 0.517 41.412 40.800 0.157 0.000 1.382 263 D HN 0.040 nan 8.370 nan 0.000 0.444 264 N N -0.552 118.244 118.700 0.160 0.000 2.292 264 N HA 0.218 4.956 4.740 -0.003 0.000 0.242 264 N C -0.059 175.631 175.510 0.299 0.000 1.243 264 N CA 0.666 53.827 53.050 0.185 0.000 0.851 264 N CB 0.433 39.014 38.487 0.158 0.000 1.093 264 N HN 0.365 nan 8.380 nan 0.000 0.450 265 G N 0.255 109.195 108.800 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 -0.978 174.072 174.900 0.250 0.000 1.170 265 G CA -0.448 44.822 45.100 0.284 0.000 0.935 265 G HN 0.464 nan 8.290 nan 0.000 0.492 266 S N -0.335 115.536 115.700 0.286 0.000 2.411 266 S HA 0.584 5.052 4.470 -0.003 0.000 0.294 266 S C 0.602 175.323 174.600 0.203 0.000 1.115 266 S CA -0.379 57.937 58.200 0.194 0.000 1.071 266 S CB 1.022 64.359 63.200 0.228 0.000 0.967 266 S HN 0.905 nan 8.310 nan 0.000 0.488 267 G N 1.988 110.904 108.800 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 0.250 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 2.421 122.175 119.600 0.257 0.000 2.065 268 M HA 0.278 4.757 4.480 -0.003 0.000 0.308 268 M C -0.769 175.696 176.300 0.275 0.000 0.939 268 M CA -0.480 54.953 55.300 0.222 0.000 0.890 268 M CB 0.036 32.730 32.600 0.157 0.000 1.383 268 M HN 0.664 nan 8.290 nan 0.000 0.381 269 H N 2.206 121.307 119.070 0.052 0.000 2.803 269 H HA 0.160 4.714 4.556 -0.003 0.000 0.330 269 H C -0.386 174.945 175.328 0.004 0.000 1.057 269 H CA -0.611 55.431 56.048 -0.011 0.000 1.458 269 H CB 0.851 30.572 29.762 -0.068 0.000 1.470 269 H HN 0.618 nan 8.280 nan 0.000 0.560 270 C N 5.232 124.583 119.300 0.085 0.000 2.246 270 C HA 0.099 4.557 4.460 -0.003 0.000 0.329 270 C C 0.693 175.652 174.990 -0.051 0.000 1.221 270 C CA -0.722 58.348 59.018 0.088 0.000 1.697 270 C CB -1.112 26.740 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 -0.102 175.041 175.328 -0.308 0.000 1.059 271 H CA 0.664 56.642 56.048 -0.117 0.000 1.461 271 H CB 0.724 30.433 29.762 -0.087 0.000 1.475 271 H HN 0.582 nan 8.280 nan 0.000 0.531 272 M N 1.609 121.064 119.600 -0.241 0.000 2.530 272 M HA 0.314 4.792 4.480 -0.003 0.000 0.307 272 M C -0.233 175.742 176.300 -0.543 0.000 1.161 272 M CA -0.505 54.460 55.300 -0.559 0.000 0.903 272 M CB 2.525 34.747 32.600 -0.631 0.000 1.711 272 M HN 0.389 nan 8.290 nan 0.000 0.451 273 S N 1.646 116.852 115.700 -0.823 0.000 2.550 273 S HA 0.752 5.220 4.470 -0.003 0.000 0.270 273 S C -1.847 172.055 174.600 -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 2.545 122.871 121.223 -1.495 0.000 2.334 274 L HA 0.905 5.243 4.340 -0.003 0.000 0.276 274 L C -0.226 176.399 176.870 -0.408 0.000 1.014 274 L CA -0.679 53.723 54.840 -0.730 0.000 0.815 274 L CB 1.831 43.585 42.059 -0.509 0.000 1.268 274 L HN 0.796 nan 8.230 nan 0.000 0.428 275 A N 3.041 125.726 122.820 -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 20.673 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 -0.082 176.508 176.600 -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 3.036 121.730 118.700 -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 -1.268 107.523 108.800 -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 1.004 46.093 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 -0.379 174.287 174.700 -0.058 0.000 1.003 279 T CA -0.616 61.461 62.100 -0.039 0.000 0.977 279 T CB 2.053 70.907 68.868 -0.023 0.000 0.996 279 T HN 0.221 nan 8.240 nan 0.000 0.448 280 N N 2.366 121.025 118.700 -0.068 0.000 2.421 280 N HA 0.097 4.835 4.740 -0.003 0.000 0.260 280 N C 0.818 176.310 175.510 -0.030 0.000 1.173 280 N CA -0.868 52.127 53.050 -0.092 0.000 0.960 280 N CB -0.216 38.207 38.487 -0.106 0.000 1.273 280 N HN 0.560 nan 8.380 nan 0.000 0.497 281 L N 2.948 124.163 121.223 -0.014 0.000 2.263 281 L HA -0.121 4.217 4.340 -0.003 0.000 0.216 281 L C 1.392 178.409 176.870 0.246 0.000 1.111 281 L CA 1.168 56.064 54.840 0.093 0.000 0.773 281 L CB -0.589 41.544 42.059 0.124 0.000 0.906 281 L HN 0.506 nan 8.230 nan 0.000 0.439 282 F N -1.602 118.266 119.950 -0.137 0.000 2.512 282 F HA 0.130 4.655 4.527 -0.003 0.000 0.296 282 F C 1.822 177.549 175.800 -0.122 0.000 1.110 282 F CA -0.325 57.584 58.000 -0.152 0.000 1.446 282 F CB -0.752 38.124 39.000 -0.206 0.000 1.092 282 F HN -0.110 nan 8.300 nan 0.000 0.554 283 S N -0.690 115.056 115.700 0.077 0.000 2.603 283 S HA 0.575 5.043 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 0.396 58.601 58.200 0.008 0.000 1.012 283 S CB 0.652 63.845 63.200 -0.012 0.000 0.926 283 S HN 0.533 nan 8.310 nan 0.000 0.539 284 G N 2.825 111.610 108.800 -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 -0.792 174.091 174.900 -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 0.645 176.937 176.300 -0.012 0.000 1.140 285 D CA 0.443 54.434 54.000 -0.016 0.000 0.952 285 D CB -0.548 40.248 40.800 -0.006 0.000 1.021 285 D HN 0.660 nan 8.370 nan 0.000 0.344 286 K N -1.432 118.973 120.400 0.008 0.000 2.238 286 K HA -0.310 4.008 4.320 -0.003 0.000 0.375 286 K C 0.108 176.765 176.600 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 1.292 121.602 120.300 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 1.033 59.160 58.100 0.045 0.000 1.558 287 Y CB -0.433 38.108 38.460 0.136 0.000 1.233 287 Y HN 0.679 nan 8.280 nan 0.000 0.547 288 A N 4.520 127.037 122.820 -0.506 0.000 2.640 288 A HA -0.067 4.251 4.320 -0.003 0.000 0.300 288 A C 1.651 179.099 177.584 -0.226 0.000 1.499 288 A CA 1.558 53.311 52.037 -0.473 0.000 0.759 288 A CB -2.091 16.429 19.000 -0.801 0.000 1.048 288 A HN 2.504 nan 8.150 nan 0.000 0.450 289 G N -2.772 105.949 108.800 -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 0.158 175.016 174.900 -0.071 0.000 0.977 289 G CA 0.446 45.496 45.100 -0.083 0.000 0.641 289 G HN 1.397 nan 8.290 nan 0.000 0.533 290 L N 1.695 122.870 121.223 -0.081 0.000 2.395 290 L HA 0.541 4.879 4.340 -0.003 0.000 0.269 290 L C 1.482 178.291 176.870 -0.103 0.000 1.133 290 L CA -0.058 54.724 54.840 -0.098 0.000 0.812 290 L CB 1.331 43.315 42.059 -0.125 0.000 1.125 290 L HN 0.430 nan 8.230 nan 0.000 0.452 291 S N 0.323 115.946 115.700 -0.129 0.000 2.624 291 S HA 0.065 4.533 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 -0.522 57.601 58.200 -0.128 0.000 0.990 291 S CB 1.504 64.654 63.200 -0.083 0.000 0.950 291 S HN 0.661 nan 8.310 nan 0.000 0.561 292 E N 0.355 120.428 120.200 -0.212 0.000 2.204 292 E HA -0.142 4.206 4.350 -0.003 0.000 0.195 292 E C 2.030 178.268 176.600 -0.603 0.000 0.990 292 E CA 1.401 57.564 56.400 -0.394 0.000 0.821 292 E CB -0.362 29.207 29.700 -0.217 0.000 0.750 292 E HN 0.774 nan 8.360 nan 0.000 0.477 293 Q N -0.180 119.460 119.800 -0.268 0.000 2.050 293 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 293 Q C 1.995 177.855 176.000 -0.234 0.000 0.980 293 Q CA 2.185 57.925 55.803 -0.104 0.000 0.840 293 Q CB -0.528 28.220 28.738 0.018 0.000 0.898 293 Q HN 0.331 nan 8.270 nan 0.000 0.424 294 A N -0.264 122.271 122.820 -0.474 0.000 1.902 294 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 294 A C 1.960 179.167 177.584 -0.629 0.000 1.181 294 A CA 1.370 52.846 52.037 -0.935 0.000 0.623 294 A CB -0.763 17.659 19.000 -0.963 0.000 0.818 294 A HN 0.424 nan 8.150 nan 0.000 0.443 295 L N -1.310 119.566 121.223 -0.578 0.000 2.042 295 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 295 L C 2.402 179.003 176.870 -0.449 0.000 1.076 295 L CA 1.669 56.138 54.840 -0.619 0.000 0.749 295 L CB -1.010 40.635 42.059 -0.690 0.000 0.893 295 L HN 0.518 nan 8.230 nan 0.000 0.432 296 Y N -2.668 117.507 120.300 -0.208 0.000 2.293 296 Y HA -0.240 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 0.487 58.515 58.100 -0.120 0.000 1.202 296 Y CB -1.251 37.186 38.460 -0.039 0.000 0.990 296 Y HN 0.168 nan 8.280 nan 0.000 0.537 297 Y N 0.286 120.543 120.300 -0.071 0.000 2.097 297 Y HA -0.259 4.289 4.550 -0.003 0.000 0.282 297 Y C 2.322 178.172 175.900 -0.083 0.000 1.152 297 Y CA 1.628 59.696 58.100 -0.054 0.000 1.136 297 Y CB -0.568 37.812 38.460 -0.134 0.000 0.975 297 Y HN 0.005 nan 8.280 nan 0.000 0.498 298 I N -0.464 120.105 120.570 -0.002 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 -1.140 36.671 38.000 -0.315 0.000 1.039 298 I HN 0.388 nan 8.210 nan 0.000 0.409 299 G N 0.424 109.162 108.800 -0.102 0.000 2.442 299 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.219 299 G HA3 -0.216 3.742 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 0.949 46.017 45.100 -0.053 0.000 0.763 299 G HN 0.527 nan 8.290 nan 0.000 0.554 300 G N 0.188 108.953 108.800 -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 1.772 176.646 174.900 -0.043 0.000 1.165 300 G CA 1.054 46.123 45.100 -0.051 0.000 0.784 300 G HN 0.309 nan 8.290 nan 0.000 0.535 301 V N 1.323 121.195 119.914 -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 1.718 64.029 62.300 0.018 0.000 1.018 301 V CB -0.415 31.450 31.823 0.071 0.000 0.641 301 V HN 0.390 nan 8.190 nan 0.000 0.445 302 I N -0.042 120.544 120.570 0.026 0.000 2.163 302 I HA -0.292 3.876 4.170 -0.003 0.000 0.243 302 I C 2.581 178.645 176.117 -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 0.604 120.893 120.400 -0.185 0.000 2.113 303 K HA -0.204 4.115 4.320 -0.003 0.000 0.208 303 K C 1.757 178.026 176.600 -0.551 0.000 1.047 303 K CA 1.713 57.769 56.287 -0.384 0.000 0.928 303 K CB -0.143 32.044 32.500 -0.521 0.000 0.716 303 K HN 0.440 nan 8.250 nan 0.000 0.446 304 H N -1.131 117.788 119.070 -0.251 0.000 2.542 304 H HA 0.342 4.896 4.556 -0.003 0.000 0.283 304 H C 1.419 176.671 175.328 -0.127 0.000 1.059 304 H CA 0.430 56.280 56.048 -0.330 0.000 1.162 304 H CB 0.534 29.732 29.762 -0.941 0.000 1.539 304 H HN 0.303 nan 8.280 nan 0.000 0.543 305 A N 2.015 124.836 122.820 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 -0.040 0.000 1.206 305 A CA 1.889 53.925 52.037 -0.002 0.000 0.647 305 A CB -0.329 18.606 19.000 -0.107 0.000 0.828 305 A HN 0.299 nan 8.150 nan 0.000 0.455 306 K N -0.672 119.707 120.400 -0.035 0.000 2.209 306 K HA -0.054 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 1.044 57.331 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 2.055 179.770 177.584 0.217 0.000 1.176 307 A CA 0.820 52.976 52.037 0.198 0.000 0.632 307 A CB -0.371 18.837 19.000 0.345 0.000 0.819 307 A HN 0.131 nan 8.150 nan 0.000 0.445 308 I N 0.290 121.019 120.570 0.266 0.000 2.264 308 I HA -0.314 3.854 4.170 -0.003 0.000 0.248 308 I C 2.134 178.415 176.117 0.273 0.000 1.111 308 I CA 1.619 63.098 61.300 0.298 0.000 1.382 308 I CB -0.600 37.633 38.000 0.388 0.000 1.060 308 I HN 0.423 nan 8.210 nan 0.000 0.418 309 N N 0.854 119.676 118.700 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 0.216 123.187 122.820 0.250 0.000 2.076 310 A HA -0.073 4.245 4.320 -0.003 0.000 0.220 310 A C 1.881 179.675 177.584 0.350 0.000 1.160 310 A CA 1.134 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 2.607 179.588 176.870 0.184 0.000 1.048 311 L CA 0.733 55.663 54.840 0.150 0.000 0.859 311 L CB -0.109 41.951 42.059 0.000 0.000 1.128 311 L HN 0.244 nan 8.230 nan 0.000 0.483 312 A N -0.049 122.905 122.820 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 52.877 52.037 0.231 0.000 0.753 312 A CB -0.320 18.894 19.000 0.356 0.000 0.826 312 A HN 0.476 nan 8.150 nan 0.000 0.469 313 N N -0.449 118.364 118.700 0.188 0.000 2.703 313 N HA 0.205 4.943 4.740 -0.003 0.000 0.283 313 N C -2.580 173.019 175.510 0.149 0.000 1.851 313 N CA -0.782 52.307 53.050 0.065 0.000 0.826 313 N CB 1.599 40.003 38.487 -0.138 0.000 1.239 313 N HN 0.161 nan 8.380 nan 0.000 0.495 314 P HA 0.005 nan 4.420 nan 0.000 0.257 314 P C -0.345 177.075 177.300 0.200 0.000 1.281 314 P CA 0.490 63.741 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 -3.882 110.783 114.554 0.186 0.000 2.885 315 T HA 0.323 4.671 4.350 -0.003 0.000 0.285 315 T C 1.390 176.230 174.700 0.234 0.000 1.019 315 T CA -0.111 62.084 62.100 0.159 0.000 1.010 315 T CB 1.273 70.209 68.868 0.114 0.000 1.022 315 T HN -0.072 nan 8.240 nan 0.000 0.466 316 T N -0.229 114.440 114.554 0.192 0.000 2.759 316 T HA -0.214 4.134 4.350 -0.003 0.000 0.269 316 T C 1.676 176.524 174.700 0.247 0.000 1.042 316 T CA 1.523 63.761 62.100 0.230 0.000 1.140 316 T CB -0.742 68.200 68.868 0.124 0.000 0.864 316 T HN 0.748 nan 8.240 nan 0.000 0.455 317 N N 0.803 119.596 118.700 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 0.089 0.000 0.965 317 N HN 0.447 nan 8.380 nan 0.000 0.438 318 S N -0.105 115.623 115.700 0.047 0.000 2.383 318 S HA -0.136 4.332 4.470 -0.003 0.000 0.229 318 S C 1.247 175.678 174.600 -0.282 0.000 1.030 318 S CA 1.074 59.180 58.200 -0.157 0.000 1.002 318 S CB -0.345 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 1.064 121.421 120.300 0.095 0.000 2.561 319 Y HA 0.140 4.688 4.550 -0.003 0.000 0.291 319 Y C 2.039 177.994 175.900 0.092 0.000 1.141 319 Y CA 0.354 58.504 58.100 0.082 0.000 1.303 319 Y CB -0.105 38.394 38.460 0.064 0.000 1.015 319 Y HN 0.018 nan 8.280 nan 0.000 0.547 320 K N 0.272 120.784 120.400 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 0.809 57.201 56.287 0.175 0.000 0.948 320 K CB -0.054 32.552 32.500 0.177 0.000 0.742 320 K HN 0.230 nan 8.250 nan 0.000 0.458 321 R N 0.190 120.753 120.500 0.105 0.000 2.066 321 R HA 0.097 4.435 4.340 -0.003 0.000 0.224 321 R C 0.355 176.701 176.300 0.077 0.000 1.122 321 R CA 0.604 56.759 56.100 0.092 0.000 0.974 321 R CB 0.009 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 3.759 125.012 121.223 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 -0.596 54.282 54.840 0.063 0.000 1.226 322 L CB 0.349 42.417 42.059 0.016 0.000 1.475 322 L HN 0.099 nan 8.230 nan 0.000 0.428 323 V N -1.790 118.182 119.914 0.096 0.000 2.715 323 V HA 0.649 4.767 4.120 -0.003 0.000 0.310 323 V C -1.782 174.355 176.094 0.071 0.000 1.054 323 V CA -2.323 60.035 62.300 0.096 0.000 0.928 323 V CB 0.793 32.684 31.823 0.112 0.000 1.007 323 V HN 0.211 nan 8.190 nan 0.000 0.437 330 V N -3.323 116.621 119.914 0.050 0.000 2.878 330 V HA 0.202 4.320 4.120 -0.003 0.000 0.250 330 V C 1.014 177.119 176.094 0.018 0.000 1.075 330 V CA 0.572 62.890 62.300 0.031 0.000 1.096 330 V CB -0.452 31.390 31.823 0.032 0.000 0.724 330 V HN 0.227 nan 8.190 nan 0.000 0.467 331 M N 2.312 121.930 119.600 0.030 0.000 2.292 331 M HA 0.319 4.797 4.480 -0.003 0.000 0.342 331 M C -0.464 175.862 176.300 0.044 0.000 1.538 331 M CA -0.382 54.932 55.300 0.024 0.000 1.163 331 M CB 0.307 32.917 32.600 0.018 0.000 1.823 331 M HN 0.111 nan 8.290 nan 0.000 0.462 332 L N 4.566 125.808 121.223 0.032 0.000 2.505 332 L HA 0.416 4.754 4.340 -0.003 0.000 0.279 332 L C 0.145 177.055 176.870 0.067 0.000 1.211 332 L CA -0.040 54.836 54.840 0.061 0.000 1.059 332 L CB -1.825 40.250 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 1.015 20.001 19.000 -0.022 0.000 1.282 333 A HN 0.390 nan 8.150 nan 0.000 0.400 334 Y N 0.118 120.411 120.300 -0.012 0.000 2.376 334 Y HA 0.874 5.422 4.550 -0.003 0.000 0.325 334 Y C 0.246 176.151 175.900 0.007 0.000 1.199 334 Y CA -1.140 56.964 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 0.970 nan 8.280 nan 0.000 0.480 335 S N 0.504 116.313 115.700 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 3.093 126.118 122.820 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 18.745 19.000 -0.017 0.000 0.827 336 A HN 0.664 nan 8.150 nan 0.000 0.457 337 R N 0.234 120.806 120.500 0.119 0.000 2.041 337 R HA 0.080 4.418 4.340 -0.003 0.000 0.221 337 R C 0.704 177.029 176.300 0.042 0.000 1.196 337 R CA 0.778 56.917 56.100 0.065 0.000 0.969 337 R CB -0.909 29.427 30.300 0.060 0.000 0.858 337 R HN 0.437 nan 8.270 nan 0.000 0.444 338 N N 2.609 121.327 118.700 0.030 0.000 2.383 338 N HA -0.084 4.654 4.740 -0.003 0.000 0.295 338 N C -0.811 174.712 175.510 0.022 0.000 1.281 338 N CA 0.272 53.330 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 2.234 122.746 120.500 0.021 0.000 2.612 339 R HA 0.070 4.408 4.340 -0.003 0.000 0.273 339 R C 0.445 176.756 176.300 0.018 0.000 1.376 339 R CA 0.017 56.131 56.100 0.024 0.000 1.171 339 R CB -0.204 30.107 30.300 0.019 0.000 1.151 339 R HN 0.680 nan 8.270 nan 0.000 0.560 340 S N -0.235 115.478 115.700 0.021 0.000 1.766 340 S HA -0.006 4.462 4.470 -0.003 0.000 0.211 340 S C 0.074 174.690 174.600 0.026 0.000 0.790 340 S CA 0.179 58.391 58.200 0.020 0.000 1.562 340 S CB -0.159 63.047 63.200 0.010 0.000 1.003 340 S HN 0.445 nan 8.310 nan 0.000 0.425 341 A N 2.414 125.250 122.820 0.027 0.000 2.450 341 A HA 0.622 4.940 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 2.271 118.029 115.700 0.096 0.000 2.515 342 S HA 0.052 4.520 4.470 -0.003 0.000 0.231 342 S C 0.516 175.178 174.600 0.102 0.000 0.987 342 S CA 0.471 58.753 58.200 0.137 0.000 0.936 342 S CB -0.201 63.185 63.200 0.311 0.000 0.766 342 S HN 0.516 nan 8.310 nan 0.000 0.528 343 I N 2.934 123.571 120.570 0.111 0.000 2.371 343 I HA 0.405 4.573 4.170 -0.003 0.000 0.282 343 I C 0.157 176.336 176.117 0.104 0.000 1.031 343 I CA -0.367 60.990 61.300 0.096 0.000 1.180 343 I CB 0.913 39.005 38.000 0.153 0.000 1.336 343 I HN 0.292 nan 8.210 nan 0.000 0.467 344 R N 6.888 127.420 120.500 0.054 0.000 2.312 344 R HA 0.487 4.825 4.340 -0.003 0.000 0.311 344 R C -0.985 175.364 176.300 0.082 0.000 1.004 344 R CA -0.607 55.537 56.100 0.074 0.000 0.902 344 R CB 1.294 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 6.802 127.444 120.570 0.120 0.000 2.287 345 I HA 0.282 4.450 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 38.737 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 -0.011 177.302 177.300 0.022 0.000 1.204 346 P CA -0.187 62.958 63.100 0.074 0.000 0.768 346 P CB 0.583 32.373 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 1.737 177.824 176.094 -0.012 0.000 1.107 347 V CA 0.424 62.713 62.300 -0.018 0.000 1.069 347 V CB 0.250 32.063 31.823 -0.017 0.000 1.177 347 V HN 0.480 nan 8.190 nan 0.000 0.492 348 V N 5.136 125.037 119.914 -0.022 0.000 2.379 348 V HA -0.109 4.009 4.120 -0.003 0.000 0.245 348 V C 2.149 178.228 176.094 -0.026 0.000 1.044 348 V CA 2.508 64.793 62.300 -0.025 0.000 1.036 348 V CB 0.101 31.902 31.823 -0.037 0.000 0.664 348 V HN 1.196 nan 8.190 nan 0.000 0.453 349 A N -1.189 121.613 122.820 -0.031 0.000 2.617 349 A HA -0.332 3.986 4.320 -0.003 0.000 0.236 349 A C 1.525 179.094 177.584 -0.026 0.000 0.514 349 A CA 1.770 53.790 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 0.181 115.866 115.700 -0.025 0.000 2.680 350 S HA 0.324 4.792 4.470 -0.003 0.000 0.249 350 S C -0.068 174.514 174.600 -0.030 0.000 1.358 350 S CA 0.047 58.233 58.200 -0.024 0.000 0.963 350 S CB 0.102 63.288 63.200 -0.023 0.000 0.984 350 S HN 0.644 nan 8.310 nan 0.000 0.584 351 P HA 0.101 nan 4.420 nan 0.000 0.214 351 P C -0.238 177.040 177.300 -0.037 0.000 1.163 351 P CA 1.372 64.454 63.100 -0.031 0.000 0.881 351 P CB 0.092 31.776 31.700 -0.026 0.000 0.775 352 K N -2.480 117.892 120.400 -0.047 0.000 2.598 352 K HA 0.392 4.710 4.320 -0.003 0.000 0.169 352 K C 0.955 177.501 176.600 -0.089 0.000 1.370 352 K CA 0.420 56.673 56.287 -0.057 0.000 1.121 352 K CB -1.003 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 1.178 123.944 122.820 -0.091 0.000 2.247 353 A HA 0.066 4.384 4.320 -0.003 0.000 0.205 353 A C 0.649 178.164 177.584 -0.114 0.000 1.261 353 A CA 0.078 52.037 52.037 -0.130 0.000 0.853 353 A CB -0.592 18.347 19.000 -0.103 0.000 0.793 353 A HN 0.246 nan 8.150 nan 0.000 0.487 354 R N 1.457 121.910 120.500 -0.078 0.000 2.538 354 R HA 0.230 4.568 4.340 -0.003 0.000 0.282 354 R C 0.510 176.800 176.300 -0.017 0.000 1.009 354 R CA 0.825 56.902 56.100 -0.038 0.000 1.063 354 R CB 0.047 30.337 30.300 -0.017 0.000 0.945 354 R HN 0.724 nan 8.270 nan 0.000 0.414 355 R N 3.791 124.307 120.500 0.027 0.000 2.733 355 R HA 0.423 4.761 4.340 -0.003 0.000 0.272 355 R C -0.927 175.448 176.300 0.125 0.000 1.029 355 R CA -1.030 55.119 56.100 0.081 0.000 0.888 355 R CB 0.653 30.928 30.300 -0.041 0.000 1.251 355 R HN 0.539 nan 8.270 nan 0.000 0.464 356 I N -1.960 118.700 120.570 0.151 0.000 2.577 356 I HA 0.546 4.714 4.170 -0.003 0.000 0.305 356 I C -0.594 175.532 176.117 0.015 0.000 0.986 356 I CA -0.690 60.649 61.300 0.065 0.000 1.189 356 I CB 1.982 40.004 38.000 0.035 0.000 1.355 356 I HN 0.703 nan 8.210 nan 0.000 0.476 357 E N 4.399 124.569 120.200 -0.050 0.000 2.182 357 E HA 0.391 4.739 4.350 -0.003 0.000 0.258 357 E C -1.607 174.894 176.600 -0.165 0.000 0.879 357 E CA -0.743 55.522 56.400 -0.225 0.000 0.754 357 E CB 2.085 31.547 29.700 -0.397 0.000 1.162 357 E HN 0.623 nan 8.360 nan 0.000 0.419 358 V N 6.467 126.267 119.914 -0.190 0.000 2.372 358 V HA 0.174 4.292 4.120 -0.003 0.000 0.261 358 V C 1.350 177.212 176.094 -0.387 0.000 1.055 358 V CA -0.062 62.072 62.300 -0.277 0.000 0.930 358 V CB 0.808 32.415 31.823 -0.359 0.000 1.031 358 V HN 0.718 nan 8.190 nan 0.000 0.479 359 R N 3.479 123.749 120.500 -0.383 0.000 2.236 359 R HA -0.049 4.289 4.340 -0.003 0.000 0.208 359 R C 1.755 177.764 176.300 -0.485 0.000 1.036 359 R CA 0.987 56.673 56.100 -0.690 0.000 1.001 359 R CB -0.078 29.912 30.300 -0.518 0.000 0.896 359 R HN 0.866 nan 8.270 nan 0.000 0.464 360 F N 0.547 120.396 119.950 -0.168 0.000 2.615 360 F HA 0.309 4.834 4.527 -0.003 0.000 0.297 360 F C -1.774 174.018 175.800 -0.014 0.000 1.124 360 F CA -1.685 56.270 58.000 -0.076 0.000 1.451 360 F CB -1.593 37.395 39.000 -0.020 0.000 1.103 360 F HN -0.218 nan 8.300 nan 0.000 0.569 361 P HA 0.206 nan 4.420 nan 0.000 0.272 361 P C -1.117 176.274 177.300 0.150 0.000 1.240 361 P CA -0.069 63.128 63.100 0.162 0.000 0.791 361 P CB 0.742 32.498 31.700 0.095 0.000 0.978 362 D N -1.622 118.864 120.400 0.143 0.000 2.581 362 D HA 0.340 4.978 4.640 -0.003 0.000 0.232 362 D C -2.473 173.910 176.300 0.138 0.000 1.143 362 D CA -2.138 51.951 54.000 0.148 0.000 0.881 362 D CB 0.025 40.904 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 64.967 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 -0.692 122.212 122.820 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 0.603 52.714 52.037 0.123 0.000 0.692 364 A CB -1.102 17.978 19.000 0.133 0.000 0.799 364 A HN 0.251 nan 8.150 nan 0.000 0.458 365 A N 0.778 123.635 122.820 0.060 0.000 2.477 365 A HA 0.323 4.641 4.320 -0.003 0.000 0.246 365 A C 0.443 178.006 177.584 -0.035 0.000 1.078 365 A CA -0.395 51.666 52.037 0.040 0.000 0.770 365 A CB -0.118 18.898 19.000 0.026 0.000 1.011 365 A HN 0.374 nan 8.150 nan 0.000 0.494 366 N N 3.678 122.384 118.700 0.011 0.000 2.416 366 N HA 0.057 4.795 4.740 -0.003 0.000 0.271 366 N C -1.350 174.022 175.510 -0.230 0.000 1.245 366 N CA -1.754 51.283 53.050 -0.021 0.000 0.940 366 N CB 0.943 39.502 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 1.374 63.847 63.100 -1.044 0.000 0.822 367 P CB 0.100 31.231 31.700 -0.949 0.000 0.784 368 Y N 0.445 120.523 120.300 -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 -1.188 120.084 121.223 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 1.299 56.214 54.840 0.124 0.000 0.752 369 L CB -0.866 41.258 42.059 0.108 0.000 0.896 369 L HN 0.463 nan 8.230 nan 0.000 0.433 370 C N 0.087 119.368 119.300 -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 0.441 59.472 59.018 0.022 0.000 1.725 370 C CB -0.782 26.890 27.740 -0.113 0.000 2.028 370 C HN 0.445 nan 8.230 nan 0.000 0.477 371 F N 1.991 121.889 119.950 -0.086 0.000 2.113 371 F HA 0.094 4.619 4.527 -0.003 0.000 0.297 371 F C 2.691 178.481 175.800 -0.016 0.000 1.103 371 F CA 1.005 58.826 58.000 -0.298 0.000 1.248 371 F CB -1.775 36.668 39.000 -0.927 0.000 0.999 371 F HN 0.304 nan 8.300 nan 0.000 0.475 372 A N 0.465 123.418 122.820 0.221 0.000 1.873 372 A HA -0.172 4.147 4.320 -0.003 0.000 0.218 372 A C 2.522 180.312 177.584 0.344 0.000 1.193 372 A CA 2.568 54.758 52.037 0.255 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 -0.837 122.192 122.820 0.347 0.000 1.908 373 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 373 A C 2.041 179.842 177.584 0.363 0.000 1.181 373 A CA 1.747 53.956 52.037 0.288 0.000 0.627 373 A CB -0.537 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 -0.454 121.002 121.223 0.389 0.000 2.042 374 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 374 L C 2.498 179.574 176.870 0.342 0.000 1.076 374 L CA 1.463 56.533 54.840 0.383 0.000 0.749 374 L CB -1.324 41.040 42.059 0.508 0.000 0.893 374 L HN 0.461 nan 8.230 nan 0.000 0.432 375 L N -1.141 120.362 121.223 0.467 0.000 1.976 375 L HA -0.236 4.102 4.340 -0.003 0.000 0.209 375 L C 2.593 179.617 176.870 0.257 0.000 1.071 375 L CA 1.417 56.515 54.840 0.429 0.000 0.746 375 L CB -0.172 42.172 42.059 0.476 0.000 0.890 375 L HN 0.231 nan 8.230 nan 0.000 0.432 376 M N -0.175 119.583 119.600 0.264 0.000 2.143 376 M HA -0.221 4.257 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 1.969 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 0.228 123.174 122.820 0.209 0.000 1.873 377 A HA 0.024 4.342 4.320 -0.003 0.000 0.215 377 A C 2.505 179.964 177.584 -0.209 0.000 1.186 377 A CA 1.966 53.898 52.037 -0.175 0.000 0.616 377 A CB -1.454 17.442 19.000 -0.173 0.000 0.823 377 A HN 0.509 nan 8.150 nan 0.000 0.442 378 G N -0.271 108.266 108.800 -0.439 0.000 2.422 378 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.218 378 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.218 378 G C 1.556 176.208 174.900 -0.415 0.000 1.146 378 G CA 1.019 45.464 45.100 -1.091 0.000 0.769 378 G HN 0.417 nan 8.290 nan 0.000 0.547 379 L N 0.224 121.407 121.223 -0.066 0.000 2.005 379 L HA -0.059 4.279 4.340 -0.003 0.000 0.207 379 L C 2.539 179.481 176.870 0.119 0.000 1.072 379 L CA 1.658 56.588 54.840 0.150 0.000 0.744 379 L CB -0.601 41.621 42.059 0.272 0.000 0.895 379 L HN 0.228 nan 8.230 nan 0.000 0.433 380 D N -0.074 120.384 120.400 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 0.067 0.000 0.993 380 D CA 1.329 55.386 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 0.303 nan 8.370 nan 0.000 0.464 381 G N 0.235 109.054 108.800 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 0.666 45.783 45.100 0.030 0.000 0.788 381 G HN 0.333 nan 8.290 nan 0.000 0.539 382 I N 0.419 121.074 120.570 0.142 0.000 2.091 382 I HA -0.231 3.937 4.170 -0.003 0.000 0.239 382 I C 2.835 178.992 176.117 0.066 0.000 1.061 382 I CA 1.512 62.926 61.300 0.191 0.000 1.317 382 I CB -0.185 37.958 38.000 0.238 0.000 1.031 382 I HN 0.099 nan 8.210 nan 0.000 0.401 383 K N 0.416 120.862 120.400 0.076 0.000 2.218 383 K HA -0.172 4.146 4.320 -0.003 0.000 0.205 383 K C 0.588 177.188 176.600 0.001 0.000 1.046 383 K CA 1.185 57.504 56.287 0.053 0.000 0.933 383 K CB -0.129 32.429 32.500 0.097 0.000 0.728 383 K HN 0.454 nan 8.250 nan 0.000 0.454 384 N N 0.256 118.930 118.700 -0.042 0.000 2.365 384 N HA -0.024 4.714 4.740 -0.003 0.000 0.257 384 N C -0.490 174.892 175.510 -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 1.314 121.460 120.400 -0.423 0.000 2.975 385 K HA -0.180 4.138 4.320 -0.003 0.000 0.257 385 K C -0.459 175.706 176.600 -0.724 0.000 1.005 385 K CA 0.314 55.990 56.287 -1.018 0.000 0.738 385 K CB -1.524 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 0.188 61.449 61.300 -0.066 0.000 1.450 386 I CB -0.304 37.671 38.000 -0.042 0.000 1.478 386 I HN 0.138 nan 8.210 nan 0.000 0.642 387 H N 9.275 128.414 119.070 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 -1.481 54.734 56.048 0.280 0.000 1.479 387 H CB 1.401 31.318 29.762 0.258 0.000 1.493 387 H HN 0.424 nan 8.280 nan 0.000 0.534 388 P HA -0.075 nan 4.420 nan 0.000 0.213 388 P C 0.742 178.143 177.300 0.168 0.000 1.170 388 P CA 2.043 65.090 63.100 -0.087 0.000 0.898 388 P CB 0.816 32.305 31.700 -0.351 0.000 0.787 389 G N -1.150 107.819 108.800 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 -2.832 173.404 176.600 -0.607 0.000 0.884 390 E CA -1.530 54.732 56.400 -0.230 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 -0.273 176.753 177.300 -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 3.349 122.747 119.600 -0.336 0.000 2.268 392 M HA 0.125 4.603 4.480 -0.003 0.000 0.349 392 M C 0.378 176.600 176.300 -0.128 0.000 1.485 392 M CA 0.983 56.176 55.300 -0.178 0.000 1.094 392 M CB -0.375 32.154 32.600 -0.118 0.000 1.843 392 M HN 0.361 nan 8.290 nan 0.000 0.460 408 P HA 0.325 nan 4.420 nan 0.000 0.274 408 P C -1.449 175.841 177.300 -0.017 0.000 1.231 408 P CA -0.077 63.014 63.100 -0.016 0.000 0.790 408 P CB 1.166 32.854 31.700 -0.020 0.000 0.951 409 Q N -0.111 119.674 119.800 -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 2.188 30.918 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 0.369 176.436 176.094 -0.046 0.000 1.114 410 V CA -0.557 61.642 62.300 -0.168 0.000 1.194 410 V CB -0.277 31.387 31.823 -0.264 0.000 1.027 410 V HN 0.855 nan 8.190 nan 0.000 0.492 411 A N 2.611 125.426 122.820 -0.009 0.000 2.567 411 A HA 0.436 4.754 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 0.343 52.395 52.037 0.025 0.000 0.755 411 A CB -0.271 18.748 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 -0.131 0.000 1.159 412 G CA 0.899 46.008 45.100 0.015 0.000 0.784 412 G HN 1.708 nan 8.290 nan 0.000 0.535 413 S N -1.879 113.503 115.700 -0.530 0.000 2.578 413 S HA 0.284 4.752 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 -0.607 57.074 58.200 -0.864 0.000 0.835 413 S CB 1.024 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 1.537 122.174 121.223 -0.976 0.000 2.079 414 L HA 0.064 4.402 4.340 -0.003 0.000 0.210 414 L C 2.443 179.198 176.870 -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 41.252 42.059 -0.014 0.000 0.896 414 L HN 1.003 nan 8.230 nan 0.000 0.433 415 E N -0.695 119.401 120.200 -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 1.370 57.714 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 -0.004 120.115 120.200 -0.134 0.000 2.031 416 E HA -0.214 4.134 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 1.100 57.442 56.400 -0.097 0.000 0.800 416 E CB -0.187 29.440 29.700 -0.122 0.000 0.752 416 E HN 0.305 nan 8.360 nan 0.000 0.447 417 A N 1.174 123.946 122.820 -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 1.510 53.563 52.037 0.027 0.000 0.633 417 A CB -0.789 18.277 19.000 0.110 0.000 0.819 417 A HN 0.336 nan 8.150 nan 0.000 0.448 418 L N -0.532 120.719 121.223 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 1.238 56.119 54.840 0.069 0.000 0.749 418 L CB -0.753 41.333 42.059 0.043 0.000 0.901 418 L HN 0.387 nan 8.230 nan 0.000 0.433 419 N N 0.580 119.292 118.700 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 1.658 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 1.257 124.096 122.820 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 1.186 53.253 52.037 0.050 0.000 0.624 420 A CB -0.842 18.187 19.000 0.047 0.000 0.822 420 A HN 0.255 nan 8.150 nan 0.000 0.444 421 L N 0.445 121.715 121.223 0.079 0.000 2.017 421 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 421 L C 2.030 178.916 176.870 0.028 0.000 1.073 421 L CA 2.917 57.792 54.840 0.059 0.000 0.745 421 L CB -0.733 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 -1.091 119.331 120.400 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 1.827 55.841 54.000 0.024 0.000 0.846 422 D CB -0.080 40.737 40.800 0.030 0.000 0.941 422 D HN 0.476 nan 8.370 nan 0.000 0.456 423 L N -0.773 120.471 121.223 0.036 0.000 2.298 423 L HA 0.095 4.433 4.340 -0.003 0.000 0.209 423 L C 1.270 178.180 176.870 0.066 0.000 1.084 423 L CA 0.519 55.383 54.840 0.041 0.000 0.816 423 L CB -0.010 42.071 42.059 0.037 0.000 0.967 423 L HN -0.023 nan 8.230 nan 0.000 0.460 424 D N 0.228 120.692 120.400 0.107 0.000 2.561 424 D HA -0.019 4.619 4.640 -0.003 0.000 0.232 424 D C 1.779 178.203 176.300 0.208 0.000 1.198 424 D CA 0.014 54.139 54.000 0.209 0.000 0.826 424 D CB 0.133 41.100 40.800 0.279 0.000 0.992 424 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 1.395 177.599 176.300 -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 4.139 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 -0.647 119.215 119.950 -0.146 0.000 2.269 427 F HA -0.080 4.445 4.527 -0.003 0.000 0.301 427 F C 1.545 177.211 175.800 -0.223 0.000 1.082 427 F CA 0.604 58.468 58.000 -0.226 0.000 1.360 427 F CB -0.493 38.208 39.000 -0.500 0.000 1.041 427 F HN -0.019 nan 8.300 nan 0.000 0.512 428 L N 1.120 121.680 121.223 -1.105 0.000 2.109 428 L HA -0.043 4.295 4.340 -0.003 0.000 0.207 428 L C 2.193 178.873 176.870 -0.316 0.000 1.086 428 L CA 1.446 55.779 54.840 -0.845 0.000 0.760 428 L CB -1.452 39.885 42.059 -1.203 0.000 0.910 428 L HN 0.258 nan 8.230 nan 0.000 0.437 429 K N 0.070 120.320 120.400 -0.250 0.000 2.439 429 K HA 0.097 4.415 4.320 -0.003 0.000 0.197 429 K C 0.958 177.480 176.600 -0.129 0.000 1.041 429 K CA 0.267 56.481 56.287 -0.121 0.000 0.970 429 K CB -0.142 32.304 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 1.306 178.629 177.584 -0.434 0.000 1.049 430 A CA 0.822 52.708 52.037 -0.252 0.000 0.767 430 A CB -0.821 17.983 19.000 -0.327 0.000 0.965 430 A HN 0.557 nan 8.150 nan 0.000 0.514 431 G N 1.530 110.283 108.800 -0.078 0.000 2.168 431 G HA2 0.105 4.063 3.960 -0.003 0.000 0.257 431 G HA3 0.105 4.063 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 1.110 46.279 45.100 0.116 0.000 0.708 431 G HN 2.855 nan 8.290 nan 0.000 0.520 432 G N -2.697 106.079 108.800 -0.040 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 -0.069 0.000 0.977 432 G CA 0.523 45.600 45.100 -0.037 0.000 0.641 432 G HN 1.709 nan 8.290 nan 0.000 0.533 433 V N 1.523 121.378 119.914 -0.099 0.000 2.458 433 V HA 0.437 4.555 4.120 -0.003 0.000 0.287 433 V C 0.890 176.958 176.094 -0.043 0.000 1.009 433 V CA 0.959 63.181 62.300 -0.130 0.000 1.091 433 V CB -1.058 30.691 31.823 -0.124 0.000 0.960 433 V HN 0.812 nan 8.190 nan 0.000 0.476 434 F N 2.944 122.806 119.950 -0.147 0.000 2.130 434 F HA -0.159 4.366 4.527 -0.003 0.000 0.464 434 F C 0.769 176.481 175.800 -0.146 0.000 1.225 434 F CA 0.757 58.662 58.000 -0.159 0.000 1.505 434 F CB -1.306 37.573 39.000 -0.202 0.000 2.379 434 F HN 0.776 nan 8.300 nan 0.000 0.732 435 T N -1.227 113.348 114.554 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 -0.265 61.832 62.100 -0.004 0.000 0.988 435 T CB 1.480 70.317 68.868 -0.051 0.000 1.040 435 T HN 0.480 nan 8.240 nan 0.000 0.528 436 D N 0.808 121.202 120.400 -0.010 0.000 2.123 436 D HA -0.120 4.518 4.640 -0.003 0.000 0.196 436 D C 1.907 178.211 176.300 0.006 0.000 0.992 436 D CA 1.608 55.604 54.000 -0.006 0.000 0.833 436 D CB -0.035 40.759 40.800 -0.009 0.000 0.954 436 D HN 0.726 nan 8.370 nan 0.000 0.455 437 E N 1.164 121.360 120.200 -0.007 0.000 2.085 437 E HA -0.125 4.223 4.350 -0.003 0.000 0.194 437 E C 2.072 178.683 176.600 0.019 0.000 0.994 437 E CA 1.151 57.549 56.400 -0.003 0.000 0.801 437 E CB -0.341 29.338 29.700 -0.036 0.000 0.743 437 E HN 0.245 nan 8.360 nan 0.000 0.453 438 A N 0.901 123.725 122.820 0.007 0.000 1.858 438 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 438 A C 2.308 179.980 177.584 0.147 0.000 1.190 438 A CA 1.462 53.533 52.037 0.057 0.000 0.617 438 A CB -0.745 18.281 19.000 0.043 0.000 0.827 438 A HN 0.196 nan 8.150 nan 0.000 0.443 439 I N -0.202 120.437 120.570 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 1.526 62.877 61.300 0.086 0.000 1.357 439 I CB -0.568 37.412 38.000 -0.033 0.000 1.051 439 I HN 0.282 nan 8.210 nan 0.000 0.409 440 D N 1.197 121.649 120.400 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 -0.152 40.678 40.800 0.051 0.000 0.954 440 D HN 0.361 nan 8.370 nan 0.000 0.455 441 A N -0.015 122.880 122.820 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 1.049 53.170 52.037 0.140 0.000 0.627 441 A CB -0.896 18.202 19.000 0.164 0.000 0.815 441 A HN 0.300 nan 8.150 nan 0.000 0.443 442 Y N 0.566 120.926 120.300 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 -0.324 38.205 38.460 0.115 0.000 0.980 442 Y HN 0.259 nan 8.280 nan 0.000 0.493 443 I N 0.118 120.779 120.570 0.151 0.000 2.208 443 I HA -0.384 3.784 4.170 -0.003 0.000 0.245 443 I C 2.676 178.776 176.117 -0.029 0.000 1.097 443 I CA 1.259 62.584 61.300 0.041 0.000 1.363 443 I CB -0.835 37.224 38.000 0.098 0.000 1.051 443 I HN 0.373 nan 8.210 nan 0.000 0.413 444 A N 1.066 123.889 122.820 0.005 0.000 1.892 444 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 444 A C 2.313 179.876 177.584 -0.035 0.000 1.188 444 A CA 1.652 53.688 52.037 -0.002 0.000 0.631 444 A CB -0.909 18.108 19.000 0.028 0.000 0.822 444 A HN 0.388 nan 8.150 nan 0.000 0.447 445 L N -1.777 119.405 121.223 -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 1.705 56.489 54.840 -0.094 0.000 0.746 445 L CB -0.501 41.485 42.059 -0.120 0.000 0.890 445 L HN 0.228 nan 8.230 nan 0.000 0.432 446 R N -0.170 120.186 120.500 -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 1.146 57.136 56.100 -0.182 0.000 0.982 446 R CB -0.447 29.691 30.300 -0.270 0.000 0.868 446 R HN 0.204 nan 8.270 nan 0.000 0.453 447 R N -0.184 120.278 120.500 -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 1.481 57.563 56.100 -0.030 0.000 0.967 447 R CB -0.099 30.189 30.300 -0.019 0.000 0.862 447 R HN 0.273 nan 8.270 nan 0.000 0.436 448 E N 0.364 120.551 120.200 -0.022 0.000 2.118 448 E HA -0.243 4.105 4.350 -0.003 0.000 0.195 448 E C 1.488 178.083 176.600 -0.009 0.000 0.992 448 E CA 1.594 57.987 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 0.402 nan 8.360 nan 0.000 0.458 449 E N 0.101 120.292 120.200 -0.015 0.000 2.046 449 E HA -0.192 4.157 4.350 -0.003 0.000 0.190 449 E C 1.877 178.479 176.600 0.003 0.000 0.982 449 E CA 1.223 57.619 56.400 -0.006 0.000 0.800 449 E CB -0.116 29.579 29.700 -0.008 0.000 0.756 449 E HN 0.253 nan 8.360 nan 0.000 0.449 450 D N 0.894 121.295 120.400 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 1.451 55.455 54.000 0.006 0.000 0.833 450 D CB 0.016 40.813 40.800 -0.004 0.000 0.954 450 D HN -0.005 nan 8.370 nan 0.000 0.455 451 D N -0.542 119.859 120.400 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 0.762 54.765 54.000 0.005 0.000 0.830 451 D CB -0.302 40.500 40.800 0.003 0.000 0.959 451 D HN 0.219 nan 8.370 nan 0.000 0.452 452 R N 0.493 120.999 120.500 0.010 0.000 2.081 452 R HA -0.108 4.230 4.340 -0.003 0.000 0.235 452 R C 2.080 178.390 176.300 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 0.678 120.602 119.914 0.016 0.000 2.427 453 V HA -0.189 3.929 4.120 -0.003 0.000 0.248 453 V C 2.493 178.610 176.094 0.038 0.000 1.051 453 V CA 2.065 64.380 62.300 0.025 0.000 1.048 453 V CB -0.611 31.230 31.823 0.031 0.000 0.666 453 V HN 0.377 nan 8.190 nan 0.000 0.456 454 R N -0.412 120.106 120.500 0.030 0.000 2.090 454 R HA -0.028 4.310 4.340 -0.003 0.000 0.228 454 R C 2.148 178.467 176.300 0.032 0.000 1.110 454 R CA 1.387 57.505 56.100 0.030 0.000 0.973 454 R CB -0.100 30.209 30.300 0.015 0.000 0.869 454 R HN 0.445 nan 8.270 nan 0.000 0.440 455 M N -0.633 118.984 119.600 0.028 0.000 2.541 455 M HA 0.066 4.544 4.480 -0.003 0.000 0.252 455 M C 0.088 176.413 176.300 0.043 0.000 1.125 455 M CA 0.485 55.803 55.300 0.030 0.000 1.091 455 M CB 0.717 33.331 32.600 0.023 0.000 1.420 455 M HN -0.136 nan 8.290 nan 0.000 0.486 456 T N 4.024 118.607 114.554 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 -1.078 61.059 62.100 0.062 0.000 1.013 456 T CB 0.638 69.531 68.868 0.042 0.000 0.912 456 T HN 0.125 nan 8.240 nan 0.000 0.484 457 P HA 0.039 nan 4.420 nan 0.000 0.265 457 P C -0.549 176.897 177.300 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 4.555 123.714 119.070 0.149 0.000 2.548 458 H HA 0.155 4.709 4.556 -0.003 0.000 0.331 458 H C -1.112 174.343 175.328 0.211 0.000 1.093 458 H CA -1.754 54.371 56.048 0.129 0.000 1.367 458 H CB 1.137 30.939 29.762 0.067 0.000 1.455 458 H HN 0.239 nan 8.280 nan 0.000 0.519 459 P HA -0.259 nan 4.420 nan 0.000 0.216 459 P C 1.538 179.049 177.300 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 31.624 31.700 0.123 0.000 0.791 460 V N -1.921 118.174 119.914 0.303 0.000 2.913 460 V HA -0.161 3.957 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 1.502 63.802 62.300 -0.000 0.000 1.121 460 V CB -1.535 30.161 31.823 -0.211 0.000 0.714 460 V HN 0.070 nan 8.190 nan 0.000 0.487 461 E N 0.167 120.376 120.200 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 1.613 57.976 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 1.379 121.368 119.950 0.066 0.000 2.234 462 F HA -0.132 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 1.127 59.183 58.000 0.094 0.000 1.340 462 F CB -0.098 38.925 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 0.916 57.319 56.400 0.004 0.000 0.804 463 E CB -0.029 29.649 29.700 -0.035 0.000 0.745 463 E HN 0.202 nan 8.360 nan 0.000 0.458 464 L N -0.557 120.497 121.223 -0.282 0.000 2.162 464 L HA -0.067 4.271 4.340 -0.003 0.000 0.205 464 L C 1.150 177.727 176.870 -0.488 0.000 1.086 464 L CA 1.483 55.983 54.840 -0.566 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 -4.429 115.857 120.300 -0.025 0.000 2.527 465 Y HA 0.120 4.668 4.550 -0.003 0.000 0.247 465 Y C 1.766 177.645 175.900 -0.035 0.000 1.138 465 Y CA -1.192 56.875 58.100 -0.056 0.000 1.228 465 Y CB -0.828 37.560 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 4.382 4.550 -0.002 0.000 0.288 466 Y C 1.952 177.887 175.900 0.059 0.000 1.146 466 Y CA 1.814 59.951 58.100 0.062 0.000 1.164 466 Y CB -0.063 38.486 38.460 0.148 0.000 0.982 466 Y HN -0.086 nan 8.280 nan 0.000 0.515 467 S N -0.129 115.629 115.700 0.097 0.000 2.803 467 S HA 0.109 4.577 4.470 -0.003 0.000 0.228 467 S C 0.489 175.077 174.600 -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