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 2b7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS HFPGEVACTS CHSAHEKSMV YCDSCHSFDF NMPYAKKWLR DATA SEQUENCE DEPTIAELAK DKSERQAALA SAPHDTVDVV VVGSGGAGFS AAISATDSGA DATA SEQUENCE KVILIEKEPV IGGNAKLAAG GMNAAWTDQQ KAKKITDSPE LMFEDTMKGG DATA SEQUENCE QNINDPALVK VLSSHSKDSV DWMTAMGADL TDVGMMGGAS VNRAHRPTGG DATA SEQUENCE AGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIQAHPTLSV KGGVMVTDAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TRDKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHHTMGGV MIDTKAEVMN AKKQVIPGLY GAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIITFGRLA GEEAAKYS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.738 177.584 0.257 0.000 1.274 1 A CA 0.000 52.178 52.037 0.235 0.000 0.836 1 A CB 0.000 19.155 19.000 0.259 0.000 0.831 2 D N 0.264 120.740 120.400 0.126 0.000 2.305 2 D HA 0.154 4.794 4.640 -0.000 0.000 0.206 2 D C 0.444 176.765 176.300 0.034 0.000 0.974 2 D CA 1.895 55.969 54.000 0.123 0.000 0.871 2 D CB 0.152 41.002 40.800 0.083 0.000 0.947 2 D HN 0.741 nan 8.370 nan 0.000 0.516 3 N N -1.523 117.027 118.700 -0.250 0.000 2.825 3 N HA 0.126 4.866 4.740 -0.000 0.000 0.253 3 N C -0.036 174.940 175.510 -0.890 0.000 1.426 3 N CA -0.744 51.988 53.050 -0.530 0.000 0.851 3 N CB 0.964 39.358 38.487 -0.154 0.000 1.470 3 N HN -0.196 nan 8.380 nan 0.000 0.517 4 L N 0.121 120.914 121.223 -0.716 0.000 2.083 4 L HA 0.205 4.545 4.340 -0.000 0.000 0.209 4 L C 2.124 179.013 176.870 0.032 0.000 1.083 4 L CA 2.351 56.993 54.840 -0.331 0.000 0.752 4 L CB -1.039 41.014 42.059 -0.009 0.000 0.899 4 L HN 0.856 nan 8.230 nan 0.000 0.433 5 A N -0.935 121.821 122.820 -0.106 0.000 1.877 5 A HA -0.264 4.055 4.320 -0.000 0.000 0.216 5 A C 2.312 179.939 177.584 0.072 0.000 1.186 5 A CA 1.715 53.712 52.037 -0.068 0.000 0.620 5 A CB -0.756 18.016 19.000 -0.379 0.000 0.822 5 A HN 0.573 nan 8.150 nan 0.000 0.443 6 E N -1.205 119.012 120.200 0.029 0.000 2.097 6 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 6 E C 1.777 178.420 176.600 0.072 0.000 1.000 6 E CA 1.578 58.009 56.400 0.051 0.000 0.804 6 E CB -0.284 29.432 29.700 0.027 0.000 0.740 6 E HN 0.613 nan 8.360 nan 0.000 0.454 7 F N 0.791 120.706 119.950 -0.058 0.000 2.069 7 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 7 F C 2.106 177.873 175.800 -0.055 0.000 1.113 7 F CA 2.379 60.354 58.000 -0.041 0.000 1.214 7 F CB -0.354 38.625 39.000 -0.035 0.000 0.978 7 F HN 0.128 nan 8.300 nan 0.000 0.474 8 H N -0.736 118.429 119.070 0.158 0.000 2.389 8 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 8 H C 2.272 177.579 175.328 -0.035 0.000 1.081 8 H CA 2.111 58.199 56.048 0.067 0.000 1.345 8 H CB -0.605 29.233 29.762 0.126 0.000 1.393 8 H HN 0.291 nan 8.280 nan 0.000 0.520 9 V N -0.957 119.015 119.914 0.097 0.000 3.305 9 V HA -0.155 3.965 4.120 -0.000 0.000 0.269 9 V C 1.563 177.650 176.094 -0.011 0.000 1.157 9 V CA 1.088 63.420 62.300 0.053 0.000 1.157 9 V CB -0.420 31.448 31.823 0.075 0.000 0.772 9 V HN 0.381 nan 8.190 nan 0.000 0.498 10 Q N 1.055 120.804 119.800 -0.084 0.000 2.181 10 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 10 Q C 1.316 177.258 176.000 -0.098 0.000 0.980 10 Q CA 2.070 57.801 55.803 -0.119 0.000 0.862 10 Q CB -0.151 28.450 28.738 -0.229 0.000 0.905 10 Q HN 0.785 nan 8.270 nan 0.000 0.429 11 N N -1.178 117.467 118.700 -0.091 0.000 2.167 11 N HA 0.115 4.855 4.740 -0.000 0.000 0.234 11 N C -1.270 174.231 175.510 -0.014 0.000 1.312 11 N CA 0.005 53.020 53.050 -0.058 0.000 0.861 11 N CB 1.063 39.500 38.487 -0.084 0.000 1.217 11 N HN 0.012 nan 8.380 nan 0.000 0.504 12 Q N -0.133 119.675 119.800 0.014 0.000 2.421 12 Q HA 0.352 4.692 4.340 -0.000 0.000 0.280 12 Q C -0.943 175.087 176.000 0.050 0.000 1.085 12 Q CA -0.884 54.944 55.803 0.042 0.000 0.807 12 Q CB 2.080 30.866 28.738 0.081 0.000 1.405 12 Q HN 0.059 nan 8.270 nan 0.000 0.419 13 E N 0.195 120.425 120.200 0.050 0.000 2.345 13 E HA 0.083 4.433 4.350 -0.000 0.000 0.259 13 E C 0.612 177.263 176.600 0.086 0.000 1.117 13 E CA -0.080 56.355 56.400 0.057 0.000 0.913 13 E CB 0.979 30.707 29.700 0.047 0.000 1.057 13 E HN 0.755 nan 8.360 nan 0.000 0.432 14 C N 0.844 120.204 119.300 0.099 0.000 2.401 14 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 14 C C 1.708 176.816 174.990 0.196 0.000 1.233 14 C CA 1.357 60.471 59.018 0.160 0.000 1.753 14 C CB -0.964 26.844 27.740 0.113 0.000 2.029 14 C HN 0.791 nan 8.230 nan 0.000 0.478 15 D N 1.260 121.742 120.400 0.136 0.000 2.363 15 D HA -0.055 4.585 4.640 -0.000 0.000 0.226 15 D C 1.685 178.061 176.300 0.127 0.000 1.020 15 D CA 1.071 55.159 54.000 0.146 0.000 0.892 15 D CB -0.630 40.231 40.800 0.102 0.000 0.900 15 D HN 0.611 nan 8.370 nan 0.000 0.531 16 S N -1.090 114.666 115.700 0.093 0.000 2.423 16 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 16 S C 1.828 176.441 174.600 0.022 0.000 1.014 16 S CA 0.686 58.918 58.200 0.052 0.000 0.965 16 S CB -0.636 62.588 63.200 0.040 0.000 0.785 16 S HN 0.429 nan 8.310 nan 0.000 0.495 17 C N 0.129 119.441 119.300 0.019 0.000 2.800 17 C HA 0.431 4.891 4.460 -0.000 0.000 0.379 17 C C 0.992 175.969 174.990 -0.023 0.000 1.304 17 C CA -0.591 58.378 59.018 -0.082 0.000 1.960 17 C CB -0.727 26.874 27.740 -0.232 0.000 2.599 17 C HN 0.575 nan 8.230 nan 0.000 0.578 18 H N 1.439 120.603 119.070 0.157 0.000 2.496 18 H HA 0.297 4.853 4.556 -0.000 0.000 0.342 18 H C 0.372 175.746 175.328 0.078 0.000 1.170 18 H CA 0.555 56.679 56.048 0.127 0.000 1.274 18 H CB 1.129 30.924 29.762 0.055 0.000 1.538 18 H HN 0.294 nan 8.280 nan 0.000 0.542 19 T N -0.413 114.102 114.554 -0.065 0.000 2.795 19 T HA 0.004 4.354 4.350 -0.000 0.000 0.314 19 T C -1.483 173.157 174.700 -0.099 0.000 1.069 19 T CA -1.225 60.660 62.100 -0.359 0.000 1.071 19 T CB 0.338 68.947 68.868 -0.432 0.000 0.988 19 T HN 0.306 nan 8.240 nan 0.000 0.543 20 P HA -0.001 nan 4.420 nan 0.000 0.216 20 P C 1.323 178.599 177.300 -0.041 0.000 1.154 20 P CA 1.933 65.009 63.100 -0.040 0.000 0.865 20 P CB -0.404 31.272 31.700 -0.040 0.000 0.789 21 D N -2.622 117.742 120.400 -0.059 0.000 2.339 21 D HA 0.308 4.948 4.640 -0.000 0.000 0.217 21 D C 1.518 177.777 176.300 -0.068 0.000 1.050 21 D CA 0.737 54.704 54.000 -0.054 0.000 0.856 21 D CB -0.562 nan 40.800 nan 0.000 0.922 21 D HN 0.243 nan 8.370 nan 0.000 0.518 22 G N -0.384 108.370 108.800 -0.078 0.000 2.217 22 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 22 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 22 G C 0.510 175.350 174.900 -0.099 0.000 0.990 22 G CA 0.703 45.717 45.100 -0.143 0.000 0.627 22 G HN 0.898 nan 8.290 nan 0.000 0.522 23 E N 0.681 120.851 120.200 -0.049 0.000 2.384 23 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 23 E C 1.151 177.768 176.600 0.028 0.000 1.012 23 E CA -0.343 56.048 56.400 -0.015 0.000 0.901 23 E CB 0.327 30.013 29.700 -0.023 0.000 0.967 23 E HN 0.598 nan 8.360 nan 0.000 0.435 24 L N 4.285 125.545 121.223 0.062 0.000 2.490 24 L HA 0.074 4.414 4.340 -0.000 0.000 0.274 24 L C 2.257 179.146 176.870 0.030 0.000 1.201 24 L CA 0.443 55.325 54.840 0.071 0.000 0.869 24 L CB 0.718 42.822 42.059 0.076 0.000 1.123 24 L HN 0.881 nan 8.230 nan 0.000 0.484 25 S N 2.338 118.052 115.700 0.023 0.000 2.359 25 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 25 S C 0.508 175.126 174.600 0.031 0.000 1.035 25 S CA 1.232 59.444 58.200 0.019 0.000 1.018 25 S CB -0.364 62.878 63.200 0.070 0.000 0.876 25 S HN 0.933 nan 8.310 nan 0.000 0.448 26 N N -1.220 117.504 118.700 0.041 0.000 3.356 26 N HA 0.243 4.982 4.740 -0.000 0.000 0.246 26 N C -1.087 174.478 175.510 0.091 0.000 1.480 26 N CA -0.282 52.799 53.050 0.051 0.000 0.877 26 N CB -0.199 38.320 38.487 0.053 0.000 1.431 26 N HN -0.159 nan 8.380 nan 0.000 0.500 27 D N -0.486 119.996 120.400 0.137 0.000 2.348 27 D HA -0.002 4.638 4.640 -0.000 0.000 0.216 27 D C 0.415 176.854 176.300 0.232 0.000 0.970 27 D CA 0.979 55.129 54.000 0.251 0.000 0.889 27 D CB -0.063 40.870 40.800 0.221 0.000 0.912 27 D HN 0.501 nan 8.370 nan 0.000 0.524 28 S N 0.115 115.894 115.700 0.132 0.000 2.562 28 S HA 0.072 4.542 4.470 -0.000 0.000 0.221 28 S C 1.187 175.810 174.600 0.039 0.000 0.975 28 S CA -0.143 58.118 58.200 0.101 0.000 0.918 28 S CB 0.252 63.508 63.200 0.093 0.000 0.772 28 S HN 0.301 nan 8.310 nan 0.000 0.531 29 L N 1.628 122.844 121.223 -0.011 0.000 3.660 29 L HA -0.262 4.078 4.340 -0.000 0.000 0.440 29 L C 1.219 178.087 176.870 -0.003 0.000 1.262 29 L CA 0.104 54.901 54.840 -0.072 0.000 0.837 29 L CB -2.444 39.485 42.059 -0.216 0.000 1.689 29 L HN 0.256 nan 8.230 nan 0.000 0.890 30 T N -1.603 112.977 114.554 0.043 0.000 2.674 30 T HA -0.246 4.104 4.350 -0.000 0.000 0.265 30 T C 1.438 176.172 174.700 0.057 0.000 1.039 30 T CA 2.084 64.217 62.100 0.054 0.000 1.150 30 T CB -0.176 68.735 68.868 0.072 0.000 0.864 30 T HN 0.602 nan 8.240 nan 0.000 0.427 31 Y N 2.000 122.286 120.300 -0.023 0.000 2.181 31 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 31 Y C 2.310 178.179 175.900 -0.053 0.000 1.146 31 Y CA 1.578 59.662 58.100 -0.027 0.000 1.164 31 Y CB -0.153 38.297 38.460 -0.017 0.000 0.982 31 Y HN 0.186 nan 8.280 nan 0.000 0.515 32 E N 0.171 120.427 120.200 0.093 0.000 2.047 32 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 32 E C 1.959 178.492 176.600 -0.112 0.000 0.987 32 E CA 1.449 57.829 56.400 -0.033 0.000 0.799 32 E CB -0.377 29.273 29.700 -0.083 0.000 0.752 32 E HN 0.465 nan 8.360 nan 0.000 0.449 33 N N 0.003 118.654 118.700 -0.083 0.000 2.166 33 N HA -0.113 4.626 4.740 -0.000 0.000 0.186 33 N C 1.651 177.105 175.510 -0.093 0.000 1.019 33 N CA 1.501 54.507 53.050 -0.072 0.000 0.856 33 N CB -0.256 38.211 38.487 -0.034 0.000 0.993 33 N HN 0.176 nan 8.380 nan 0.000 0.426 34 T N 1.869 116.344 114.554 -0.131 0.000 2.759 34 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 34 T C 1.815 176.399 174.700 -0.192 0.000 1.042 34 T CA 1.075 63.076 62.100 -0.165 0.000 1.140 34 T CB -0.024 68.710 68.868 -0.223 0.000 0.864 34 T HN 0.238 nan 8.240 nan 0.000 0.455 35 Q N 0.444 120.098 119.800 -0.243 0.000 2.083 35 Q HA -0.006 4.334 4.340 -0.000 0.000 0.198 35 Q C 2.796 178.733 176.000 -0.105 0.000 0.969 35 Q CA 0.920 56.605 55.803 -0.197 0.000 0.838 35 Q CB -1.312 27.303 28.738 -0.205 0.000 0.900 35 Q HN 0.592 nan 8.270 nan 0.000 0.436 36 C N 0.129 119.378 119.300 -0.085 0.000 2.398 36 C HA -0.103 4.357 4.460 -0.000 0.000 0.276 36 C C 2.841 177.853 174.990 0.038 0.000 1.222 36 C CA 0.700 59.713 59.018 -0.007 0.000 1.746 36 C CB -1.197 26.514 27.740 -0.050 0.000 2.039 36 C HN 0.249 nan 8.230 nan 0.000 0.470 37 V N 1.987 121.890 119.914 -0.018 0.000 2.515 37 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 37 V C 2.693 178.772 176.094 -0.024 0.000 1.058 37 V CA 2.340 64.633 62.300 -0.011 0.000 1.064 37 V CB -0.876 30.930 31.823 -0.029 0.000 0.675 37 V HN 0.793 nan 8.190 nan 0.000 0.461 38 S N -1.046 114.622 115.700 -0.053 0.000 2.400 38 S HA -0.232 4.238 4.470 -0.000 0.000 0.232 38 S C 1.846 176.407 174.600 -0.065 0.000 1.025 38 S CA 1.858 60.020 58.200 -0.063 0.000 0.993 38 S CB -0.809 62.340 63.200 -0.084 0.000 0.808 38 S HN 0.592 nan 8.310 nan 0.000 0.478 39 C N 0.170 119.423 119.300 -0.078 0.000 2.525 39 C HA 0.357 4.816 4.460 -0.000 0.000 0.291 39 C C 2.424 177.274 174.990 -0.234 0.000 1.351 39 C CA -0.022 58.900 59.018 -0.161 0.000 1.771 39 C CB -1.025 26.587 27.740 -0.214 0.000 2.177 39 C HN 0.660 nan 8.230 nan 0.000 0.510 40 H N 0.249 119.291 119.070 -0.046 0.000 2.595 40 H HA 0.300 4.856 4.556 -0.000 0.000 0.265 40 H C 1.413 176.698 175.328 -0.071 0.000 0.953 40 H CA 1.318 57.331 56.048 -0.060 0.000 1.197 40 H CB 0.337 30.050 29.762 -0.081 0.000 1.438 40 H HN 0.556 nan 8.280 nan 0.000 0.531 41 G N 1.018 109.839 108.800 0.035 0.000 2.661 41 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.685 41 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.685 41 G C 0.277 175.173 174.900 -0.007 0.000 1.298 41 G CA -0.277 44.822 45.100 -0.001 0.000 0.855 41 G HN 0.391 nan 8.290 nan 0.000 0.560 42 T N -1.391 113.153 114.554 -0.016 0.000 2.748 42 T HA 0.412 4.762 4.350 -0.000 0.000 0.304 42 T C 1.875 176.560 174.700 -0.026 0.000 1.041 42 T CA 0.586 62.678 62.100 -0.014 0.000 1.033 42 T CB 0.947 69.811 68.868 -0.007 0.000 0.995 42 T HN 1.624 nan 8.240 nan 0.000 0.536 43 L N 1.491 122.708 121.223 -0.011 0.000 2.043 43 L HA -0.012 4.327 4.340 -0.000 0.000 0.212 43 L C 2.849 179.713 176.870 -0.011 0.000 1.075 43 L CA 2.476 57.314 54.840 -0.003 0.000 0.752 43 L CB -1.393 40.688 42.059 0.037 0.000 0.891 43 L HN 0.951 nan 8.230 nan 0.000 0.432 44 A N -1.067 121.751 122.820 -0.004 0.000 1.902 44 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 44 A C 2.162 179.731 177.584 -0.025 0.000 1.181 44 A CA 1.915 53.948 52.037 -0.006 0.000 0.623 44 A CB -0.596 18.404 19.000 -0.001 0.000 0.818 44 A HN 0.619 nan 8.150 nan 0.000 0.443 45 E N -0.436 119.744 120.200 -0.033 0.000 2.047 45 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 45 E C 1.985 178.543 176.600 -0.070 0.000 0.987 45 E CA 1.190 57.565 56.400 -0.041 0.000 0.799 45 E CB -0.278 29.403 29.700 -0.032 0.000 0.752 45 E HN 0.382 nan 8.360 nan 0.000 0.449 46 V N 1.625 121.470 119.914 -0.115 0.000 2.332 46 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 46 V C 2.367 178.333 176.094 -0.214 0.000 1.055 46 V CA 1.874 64.037 62.300 -0.228 0.000 1.038 46 V CB -0.793 30.766 31.823 -0.440 0.000 0.651 46 V HN 0.329 nan 8.190 nan 0.000 0.450 47 A N -0.125 122.626 122.820 -0.115 0.000 1.978 47 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 47 A C 2.266 179.835 177.584 -0.026 0.000 1.170 47 A CA 1.892 53.927 52.037 -0.004 0.000 0.636 47 A CB -0.529 18.494 19.000 0.037 0.000 0.810 47 A HN 0.548 nan 8.150 nan 0.000 0.448 48 E N -0.799 119.374 120.200 -0.044 0.000 2.267 48 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 48 E C 2.118 178.685 176.600 -0.056 0.000 0.998 48 E CA 1.517 57.890 56.400 -0.046 0.000 0.830 48 E CB -0.971 28.705 29.700 -0.042 0.000 0.751 48 E HN 1.039 nan 8.360 nan 0.000 0.491 49 T N -2.173 112.345 114.554 -0.060 0.000 3.086 49 T HA 0.013 4.363 4.350 -0.000 0.000 0.250 49 T C 1.313 175.976 174.700 -0.061 0.000 1.074 49 T CA 0.770 62.834 62.100 -0.061 0.000 0.988 49 T CB 0.124 68.959 68.868 -0.056 0.000 0.988 49 T HN 0.348 nan 8.240 nan 0.000 0.530 50 T N -0.866 113.663 114.554 -0.043 0.000 3.415 50 T HA 0.410 4.760 4.350 -0.000 0.000 0.282 50 T C -0.205 174.422 174.700 -0.122 0.000 1.007 50 T CA -0.816 61.264 62.100 -0.032 0.000 0.958 50 T CB -0.233 68.736 68.868 0.168 0.000 1.171 50 T HN 0.227 nan 8.240 nan 0.000 0.500 51 K N 2.312 122.603 120.400 -0.182 0.000 2.368 51 K HA 0.293 4.613 4.320 -0.000 0.000 0.282 51 K C 0.047 176.385 176.600 -0.436 0.000 1.035 51 K CA -0.298 55.856 56.287 -0.222 0.000 0.973 51 K CB 0.439 32.844 32.500 -0.157 0.000 0.957 51 K HN 0.479 nan 8.250 nan 0.000 0.474 52 H N 1.224 120.071 119.070 -0.372 0.000 2.651 52 H HA 0.031 4.587 4.556 -0.000 0.000 0.353 52 H C 0.734 175.837 175.328 -0.375 0.000 1.178 52 H CA -0.555 55.205 56.048 -0.480 0.000 1.224 52 H CB 1.866 30.993 29.762 -1.058 0.000 1.702 52 H HN 0.758 nan 8.280 nan 0.000 0.550 53 E N 0.387 120.471 120.200 -0.194 0.000 2.097 53 E HA -0.212 4.137 4.350 -0.000 0.000 0.196 53 E C 0.355 176.712 176.600 -0.406 0.000 1.000 53 E CA 1.472 57.675 56.400 -0.329 0.000 0.804 53 E CB 0.240 29.684 29.700 -0.427 0.000 0.740 53 E HN 0.529 nan 8.360 nan 0.000 0.454 54 H N -2.321 116.754 119.070 0.009 0.000 2.893 54 H HA 0.145 4.701 4.556 -0.000 0.000 0.270 54 H C -0.709 174.666 175.328 0.077 0.000 1.095 54 H CA 0.251 56.341 56.048 0.069 0.000 1.186 54 H CB 0.490 30.332 29.762 0.133 0.000 1.562 54 H HN 0.187 nan 8.280 nan 0.000 0.536 55 Y N -1.206 119.024 120.300 -0.118 0.000 2.677 55 Y HA 0.475 5.025 4.550 -0.000 0.000 0.334 55 Y C -1.651 174.160 175.900 -0.147 0.000 1.196 55 Y CA -1.554 56.343 58.100 -0.337 0.000 1.059 55 Y CB 1.216 39.089 38.460 -0.977 0.000 1.315 55 Y HN -0.087 nan 8.280 nan 0.000 0.455 56 N N 0.485 119.157 118.700 -0.048 0.000 2.578 56 N HA 0.508 5.248 4.740 -0.000 0.000 0.282 56 N C 0.034 175.566 175.510 0.036 0.000 1.119 56 N CA 0.115 53.182 53.050 0.028 0.000 0.948 56 N CB 1.981 40.458 38.487 -0.016 0.000 1.546 56 N HN 1.054 nan 8.380 nan 0.000 0.525 57 A N 2.092 124.936 122.820 0.038 0.000 1.986 57 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 57 A C 1.013 178.336 177.584 -0.435 0.000 1.171 57 A CA 1.582 53.391 52.037 -0.379 0.000 0.640 57 A CB -0.616 17.856 19.000 -0.881 0.000 0.811 57 A HN 0.855 nan 8.150 nan 0.000 0.451 58 H N -1.794 117.233 119.070 -0.072 0.000 2.549 58 H HA 0.592 5.148 4.556 -0.000 0.000 0.279 58 H C 0.261 175.554 175.328 -0.058 0.000 1.018 58 H CA 0.446 56.455 56.048 -0.065 0.000 1.175 58 H CB 0.371 30.106 29.762 -0.044 0.000 1.485 58 H HN 0.464 nan 8.280 nan 0.000 0.543 59 A N 1.128 123.953 122.820 0.009 0.000 2.745 59 A HA 0.516 4.836 4.320 -0.000 0.000 0.301 59 A C -0.241 177.312 177.584 -0.050 0.000 1.188 59 A CA -0.526 51.506 52.037 -0.008 0.000 0.746 59 A CB 0.402 19.406 19.000 0.007 0.000 1.207 59 A HN 0.255 nan 8.150 nan 0.000 0.432 60 S N 0.817 116.461 115.700 -0.092 0.000 2.806 60 S HA 0.553 5.023 4.470 -0.000 0.000 0.315 60 S C 0.759 175.321 174.600 -0.064 0.000 1.127 60 S CA 0.070 58.168 58.200 -0.170 0.000 0.918 60 S CB 0.451 63.382 63.200 -0.449 0.000 1.240 60 S HN 1.042 nan 8.310 nan 0.000 0.552 61 H N -0.731 118.376 119.070 0.062 0.000 2.559 61 H HA 0.327 4.883 4.556 -0.000 0.000 0.273 61 H C -0.215 175.281 175.328 0.280 0.000 1.000 61 H CA -0.017 56.121 56.048 0.149 0.000 1.195 61 H CB -0.575 29.283 29.762 0.160 0.000 1.368 61 H HN 0.299 nan 8.280 nan 0.000 0.592 62 F N 3.817 123.694 119.950 -0.121 0.000 2.578 62 F HA 0.171 4.698 4.527 -0.000 0.000 0.381 62 F C -1.546 174.224 175.800 -0.049 0.000 1.069 62 F CA -3.332 54.632 58.000 -0.060 0.000 1.231 62 F CB 0.216 39.141 39.000 -0.125 0.000 1.086 62 F HN 0.219 nan 8.300 nan 0.000 0.564 63 P HA 0.519 nan 4.420 nan 0.000 0.278 63 P C 0.128 177.312 177.300 -0.193 0.000 1.266 63 P CA -0.020 63.056 63.100 -0.039 0.000 0.807 63 P CB 1.442 33.108 31.700 -0.057 0.000 1.094 64 G N 0.753 109.351 108.800 -0.336 0.000 2.681 64 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 64 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 64 G C -1.097 173.576 174.900 -0.378 0.000 1.353 64 G CA -0.567 44.065 45.100 -0.781 0.000 0.872 64 G HN 0.615 nan 8.290 nan 0.000 0.557 65 E N -0.196 119.791 120.200 -0.355 0.000 2.070 65 E HA 0.439 4.789 4.350 -0.000 0.000 0.261 65 E C 0.002 176.574 176.600 -0.046 0.000 0.926 65 E CA -0.651 55.706 56.400 -0.073 0.000 0.760 65 E CB 1.680 31.419 29.700 0.065 0.000 1.133 65 E HN 0.463 nan 8.360 nan 0.000 0.420 66 V N 2.923 122.824 119.914 -0.022 0.000 2.446 66 V HA 0.128 4.248 4.120 -0.000 0.000 0.276 66 V C 0.669 176.780 176.094 0.029 0.000 1.030 66 V CA -0.300 62.005 62.300 0.008 0.000 1.033 66 V CB 0.532 32.383 31.823 0.047 0.000 0.993 66 V HN 0.697 nan 8.190 nan 0.000 0.477 67 A N 4.501 127.339 122.820 0.031 0.000 2.462 67 A HA 0.150 4.470 4.320 -0.000 0.000 0.243 67 A C 1.421 179.042 177.584 0.061 0.000 1.076 67 A CA -0.162 51.900 52.037 0.041 0.000 0.773 67 A CB 0.108 19.134 19.000 0.043 0.000 1.010 67 A HN 1.035 nan 8.150 nan 0.000 0.493 68 C N 0.838 120.174 119.300 0.061 0.000 2.401 68 C HA -0.148 4.312 4.460 -0.000 0.000 0.276 68 C C 2.804 177.882 174.990 0.145 0.000 1.233 68 C CA 1.688 60.771 59.018 0.109 0.000 1.753 68 C CB -1.666 26.097 27.740 0.038 0.000 2.029 68 C HN 0.977 nan 8.230 nan 0.000 0.478 69 T N -0.812 113.794 114.554 0.087 0.000 3.155 69 T HA -0.069 4.281 4.350 -0.000 0.000 0.264 69 T C 1.450 176.227 174.700 0.130 0.000 1.160 69 T CA 1.355 63.513 62.100 0.097 0.000 1.075 69 T CB -0.453 68.430 68.868 0.025 0.000 0.921 69 T HN 0.518 nan 8.240 nan 0.000 0.533 70 S N 0.406 116.173 115.700 0.113 0.000 2.399 70 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 70 S C 1.915 176.605 174.600 0.149 0.000 1.022 70 S CA 1.155 59.426 58.200 0.119 0.000 0.983 70 S CB -0.392 62.840 63.200 0.054 0.000 0.803 70 S HN 0.791 nan 8.310 nan 0.000 0.480 71 C N -0.976 118.375 119.300 0.085 0.000 3.095 71 C HA 0.273 4.733 4.460 -0.000 0.000 0.472 71 C C 0.480 175.414 174.990 -0.094 0.000 1.348 71 C CA -0.598 58.413 59.018 -0.013 0.000 2.206 71 C CB -0.381 27.259 27.740 -0.166 0.000 3.088 71 C HN 0.504 nan 8.230 nan 0.000 0.599 72 H N 1.895 121.005 119.070 0.067 0.000 2.724 72 H HA 0.382 4.938 4.556 -0.000 0.000 0.278 72 H C -0.132 175.226 175.328 0.050 0.000 1.159 72 H CA 0.237 56.320 56.048 0.057 0.000 1.254 72 H CB 0.878 30.657 29.762 0.028 0.000 1.412 72 H HN 0.271 nan 8.280 nan 0.000 0.488 73 S N 1.088 116.882 115.700 0.157 0.000 2.632 73 S HA 0.303 4.773 4.470 -0.000 0.000 0.267 73 S C 1.321 175.951 174.600 0.051 0.000 1.276 73 S CA -0.139 58.130 58.200 0.115 0.000 0.998 73 S CB 1.700 64.977 63.200 0.129 0.000 0.953 73 S HN 0.788 nan 8.310 nan 0.000 0.547 74 A N 1.153 123.957 122.820 -0.027 0.000 1.887 74 A HA 0.072 4.392 4.320 -0.000 0.000 0.210 74 A C 1.314 178.727 177.584 -0.284 0.000 1.221 74 A CA 0.514 52.422 52.037 -0.216 0.000 0.635 74 A CB -0.484 18.284 19.000 -0.387 0.000 0.881 74 A HN 0.864 nan 8.150 nan 0.000 0.456 75 H N 0.311 119.415 119.070 0.056 0.000 2.549 75 H HA 0.207 4.763 4.556 -0.000 0.000 0.279 75 H C -0.382 174.971 175.328 0.042 0.000 1.018 75 H CA 0.799 56.875 56.048 0.047 0.000 1.175 75 H CB 0.203 30.005 29.762 0.066 0.000 1.485 75 H HN 0.804 nan 8.280 nan 0.000 0.543 76 E N 0.021 120.289 120.200 0.114 0.000 2.430 76 E HA 0.298 4.648 4.350 -0.000 0.000 0.279 76 E C -0.814 175.837 176.600 0.086 0.000 1.003 76 E CA -1.140 55.317 56.400 0.094 0.000 0.801 76 E CB 1.772 31.532 29.700 0.099 0.000 1.313 76 E HN -0.224 nan 8.360 nan 0.000 0.459 77 K N 0.962 121.419 120.400 0.095 0.000 2.380 77 K HA 0.244 4.564 4.320 -0.000 0.000 0.267 77 K C 0.068 176.726 176.600 0.097 0.000 0.990 77 K CA 0.134 56.493 56.287 0.120 0.000 0.946 77 K CB 0.801 33.367 32.500 0.111 0.000 0.937 77 K HN 0.746 nan 8.250 nan 0.000 0.491 78 S N 0.643 116.405 115.700 0.104 0.000 2.685 78 S HA 0.688 5.158 4.470 -0.000 0.000 0.282 78 S C -0.430 174.216 174.600 0.076 0.000 1.159 78 S CA -1.110 57.140 58.200 0.083 0.000 0.833 78 S CB 1.410 64.667 63.200 0.095 0.000 1.151 78 S HN 0.457 nan 8.310 nan 0.000 0.485 79 M N 1.512 121.169 119.600 0.096 0.000 2.508 79 M HA 0.474 4.954 4.480 -0.000 0.000 0.327 79 M C -1.088 175.342 176.300 0.216 0.000 1.160 79 M CA -0.950 54.452 55.300 0.169 0.000 0.980 79 M CB 2.038 34.748 32.600 0.183 0.000 1.693 79 M HN 0.483 nan 8.290 nan 0.000 0.452 80 V N 2.827 122.858 119.914 0.195 0.000 2.427 80 V HA -0.034 4.086 4.120 -0.000 0.000 0.268 80 V C 0.612 176.816 176.094 0.183 0.000 1.046 80 V CA 0.046 62.403 62.300 0.095 0.000 0.970 80 V CB -0.059 31.760 31.823 -0.007 0.000 1.001 80 V HN 0.807 nan 8.190 nan 0.000 0.476 81 Y N 3.744 124.078 120.300 0.057 0.000 2.256 81 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 81 Y C 2.335 178.100 175.900 -0.226 0.000 1.155 81 Y CA 2.316 60.404 58.100 -0.019 0.000 1.203 81 Y CB 0.055 38.580 38.460 0.109 0.000 0.980 81 Y HN 0.687 nan 8.280 nan 0.000 0.530 82 C N 0.027 119.343 119.300 0.028 0.000 2.419 82 C HA -0.168 4.292 4.460 -0.000 0.000 0.281 82 C C 2.033 176.997 174.990 -0.044 0.000 1.336 82 C CA 0.880 59.938 59.018 0.068 0.000 1.770 82 C CB -1.089 26.814 27.740 0.272 0.000 1.929 82 C HN 0.518 nan 8.230 nan 0.000 0.509 83 D N 1.354 121.675 120.400 -0.131 0.000 2.350 83 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 83 D C 2.216 178.188 176.300 -0.547 0.000 0.968 83 D CA 1.439 55.332 54.000 -0.178 0.000 0.894 83 D CB -0.271 40.552 40.800 0.039 0.000 0.909 83 D HN 0.674 nan 8.370 nan 0.000 0.520 84 S N -1.494 113.556 115.700 -1.084 0.000 2.481 84 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 84 S C 1.774 176.032 174.600 -0.571 0.000 0.996 84 S CA 0.477 57.937 58.200 -1.233 0.000 0.942 84 S CB -0.131 62.081 63.200 -1.647 0.000 0.768 84 S HN 0.300 nan 8.310 nan 0.000 0.520 85 C N -0.206 118.817 119.300 -0.463 0.000 3.836 85 C HA 0.481 4.941 4.460 -0.000 0.000 0.470 85 C C 0.463 175.129 174.990 -0.540 0.000 1.496 85 C CA -0.528 58.216 59.018 -0.457 0.000 2.135 85 C CB -0.405 27.037 27.740 -0.496 0.000 3.162 85 C HN 0.578 nan 8.230 nan 0.000 0.666 86 H N -0.263 118.635 119.070 -0.286 0.000 2.855 86 H HA 0.434 4.990 4.556 -0.000 0.000 0.363 86 H C -0.676 174.372 175.328 -0.467 0.000 1.185 86 H CA -0.213 55.541 56.048 -0.490 0.000 1.174 86 H CB 1.602 30.869 29.762 -0.825 0.000 1.857 86 H HN -0.107 nan 8.280 nan 0.000 0.565 87 S N 1.537 116.961 115.700 -0.460 0.000 2.327 87 S HA 0.235 4.704 4.470 -0.000 0.000 0.203 87 S C -0.494 173.833 174.600 -0.455 0.000 1.326 87 S CA -0.504 57.495 58.200 -0.336 0.000 1.248 87 S CB -0.559 62.508 63.200 -0.221 0.000 1.199 87 S HN 0.228 nan 8.310 nan 0.000 0.422 88 F N 1.985 121.650 119.950 -0.475 0.000 2.490 88 F HA 0.204 4.731 4.527 -0.000 0.000 0.336 88 F C 1.121 176.430 175.800 -0.819 0.000 1.178 88 F CA -0.993 56.424 58.000 -0.973 0.000 1.301 88 F CB 0.319 38.288 39.000 -1.718 0.000 1.175 88 F HN 0.126 nan 8.300 nan 0.000 0.593 89 D N 2.031 122.112 120.400 -0.533 0.000 2.435 89 D HA 0.155 4.795 4.640 -0.000 0.000 0.230 89 D C -1.079 175.117 176.300 -0.173 0.000 1.215 89 D CA 0.149 54.010 54.000 -0.233 0.000 0.947 89 D CB -0.587 40.161 40.800 -0.086 0.000 1.048 89 D HN 0.073 nan 8.370 nan 0.000 0.512 90 F N 1.990 121.987 119.950 0.079 0.000 2.523 90 F HA 0.385 4.911 4.527 -0.000 0.000 0.329 90 F C 0.974 176.819 175.800 0.076 0.000 1.061 90 F CA -1.343 56.719 58.000 0.103 0.000 0.967 90 F CB 1.300 40.350 39.000 0.083 0.000 1.218 90 F HN 0.145 nan 8.300 nan 0.000 0.480 91 N N 2.102 120.987 118.700 0.309 0.000 2.723 91 N HA 0.163 4.903 4.740 -0.000 0.000 0.290 91 N C -1.137 174.420 175.510 0.078 0.000 1.882 91 N CA -0.188 52.952 53.050 0.151 0.000 0.851 91 N CB 0.208 38.764 38.487 0.116 0.000 1.234 91 N HN 0.626 nan 8.380 nan 0.000 0.491 92 M N 1.485 121.115 119.600 0.051 0.000 2.219 92 M HA 0.332 4.812 4.480 -0.000 0.000 0.353 92 M C -2.003 174.265 176.300 -0.055 0.000 1.304 92 M CA -1.121 54.173 55.300 -0.010 0.000 1.115 92 M CB 0.533 33.082 32.600 -0.085 0.000 1.664 92 M HN 0.136 nan 8.290 nan 0.000 0.459 93 P HA -0.015 nan 4.420 nan 0.000 0.265 93 P C -1.202 175.928 177.300 -0.282 0.000 1.193 93 P CA 0.435 63.291 63.100 -0.408 0.000 0.765 93 P CB 0.010 31.425 31.700 -0.475 0.000 0.823 94 Y N -1.356 118.965 120.300 0.034 0.000 3.929 94 Y HA -0.223 4.326 4.550 -0.000 0.000 0.225 94 Y C 0.901 176.828 175.900 0.045 0.000 1.200 94 Y CA 0.260 58.388 58.100 0.046 0.000 1.791 94 Y CB -2.629 35.866 38.460 0.059 0.000 1.561 94 Y HN 0.440 nan 8.280 nan 0.000 0.657 95 A N 1.018 123.888 122.820 0.082 0.000 2.351 95 A HA 0.650 4.970 4.320 -0.000 0.000 0.257 95 A C 0.644 178.276 177.584 0.080 0.000 1.087 95 A CA 0.132 52.213 52.037 0.073 0.000 0.798 95 A CB 0.687 19.716 19.000 0.049 0.000 1.033 95 A HN 0.432 nan 8.150 nan 0.000 0.488 96 K N 0.841 121.287 120.400 0.076 0.000 2.444 96 K HA 0.564 4.884 4.320 -0.000 0.000 0.252 96 K C -0.614 176.030 176.600 0.072 0.000 0.993 96 K CA -0.966 55.359 56.287 0.063 0.000 0.847 96 K CB 1.419 33.946 32.500 0.045 0.000 1.340 96 K HN 0.537 nan 8.250 nan 0.000 0.446 97 K N 1.639 122.076 120.400 0.062 0.000 2.436 97 K HA -0.051 4.269 4.320 -0.000 0.000 0.275 97 K C -0.553 176.102 176.600 0.091 0.000 0.999 97 K CA -0.598 55.742 56.287 0.087 0.000 0.980 97 K CB 0.495 33.031 32.500 0.061 0.000 0.919 97 K HN 0.647 nan 8.250 nan 0.000 0.484 98 W N 7.265 128.566 121.300 0.001 0.000 2.347 98 W HA 0.116 4.776 4.660 -0.000 0.000 0.333 98 W C -1.467 175.040 176.519 -0.019 0.000 1.383 98 W CA -0.131 57.205 57.345 -0.016 0.000 1.283 98 W CB 0.346 29.785 29.460 -0.035 0.000 1.253 98 W HN 0.352 nan 8.180 nan 0.000 0.563 99 L N 8.156 128.859 121.223 -0.866 0.000 2.543 99 L HA 0.330 4.670 4.340 -0.000 0.000 0.265 99 L C -1.239 175.143 176.870 -0.813 0.000 0.945 99 L CA -0.615 53.856 54.840 -0.615 0.000 0.869 99 L CB 1.996 43.889 42.059 -0.275 0.000 1.294 99 L HN 0.583 nan 8.230 nan 0.000 0.405 100 R N 3.009 123.199 120.500 -0.517 0.000 2.265 100 R HA 0.616 4.956 4.340 -0.000 0.000 0.328 100 R C -0.698 175.517 176.300 -0.142 0.000 0.969 100 R CA 0.602 56.518 56.100 -0.306 0.000 0.832 100 R CB 0.954 31.240 30.300 -0.023 0.000 1.139 100 R HN 0.735 nan 8.270 nan 0.000 0.457 101 D N 3.366 123.684 120.400 -0.137 0.000 2.552 101 D HA 0.159 4.798 4.640 -0.000 0.000 0.285 101 D C -0.718 175.546 176.300 -0.060 0.000 1.206 101 D CA -0.571 53.382 54.000 -0.079 0.000 0.826 101 D CB 0.550 nan 40.800 nan 0.000 1.179 101 D HN 0.651 nan 8.370 nan 0.000 0.508 102 E N 1.683 121.861 120.200 -0.037 0.000 2.200 102 E HA 0.474 4.823 4.350 -0.000 0.000 0.283 102 E C -2.177 174.412 176.600 -0.018 0.000 1.015 102 E CA -1.467 54.917 56.400 -0.027 0.000 0.819 102 E CB 1.127 30.823 29.700 -0.008 0.000 1.081 102 E HN 0.216 nan 8.360 nan 0.000 0.397 103 P HA 0.015 nan 4.420 nan 0.000 0.268 103 P C -0.593 176.704 177.300 -0.006 0.000 1.205 103 P CA -0.200 62.893 63.100 -0.011 0.000 0.771 103 P CB 0.638 32.334 31.700 -0.006 0.000 0.858 104 T N -0.395 114.156 114.554 -0.005 0.000 2.813 104 T HA 0.118 4.468 4.350 -0.000 0.000 0.297 104 T C 1.535 176.234 174.700 -0.002 0.000 1.036 104 T CA -0.650 61.446 62.100 -0.007 0.000 1.044 104 T CB 0.281 69.141 68.868 -0.014 0.000 0.993 104 T HN 0.106 nan 8.240 nan 0.000 0.535 105 I N 1.243 121.811 120.570 -0.004 0.000 2.194 105 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 105 I C 2.948 179.064 176.117 -0.001 0.000 1.093 105 I CA 1.957 63.258 61.300 0.001 0.000 1.355 105 I CB -2.178 35.818 38.000 -0.007 0.000 1.046 105 I HN 0.904 nan 8.210 nan 0.000 0.413 106 A N 0.528 123.340 122.820 -0.012 0.000 1.902 106 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 106 A C 2.237 179.816 177.584 -0.008 0.000 1.181 106 A CA 1.546 53.574 52.037 -0.015 0.000 0.623 106 A CB -0.648 18.339 19.000 -0.022 0.000 0.818 106 A HN 0.492 nan 8.150 nan 0.000 0.443 107 E N -0.191 120.006 120.200 -0.004 0.000 2.153 107 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 107 E C 1.666 178.274 176.600 0.013 0.000 0.988 107 E CA 0.920 57.321 56.400 0.001 0.000 0.811 107 E CB -0.273 29.427 29.700 -0.001 0.000 0.746 107 E HN 0.621 nan 8.360 nan 0.000 0.466 108 L N 0.349 121.587 121.223 0.026 0.000 2.465 108 L HA -0.036 4.304 4.340 -0.000 0.000 0.224 108 L C 2.354 179.242 176.870 0.031 0.000 1.145 108 L CA 0.151 55.027 54.840 0.059 0.000 0.834 108 L CB -0.297 41.823 42.059 0.102 0.000 0.944 108 L HN 0.140 nan 8.230 nan 0.000 0.451 109 A N 0.743 123.563 122.820 0.001 0.000 2.076 109 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 109 A C 2.537 180.103 177.584 -0.030 0.000 1.160 109 A CA 2.022 54.044 52.037 -0.025 0.000 0.653 109 A CB -0.541 18.444 19.000 -0.025 0.000 0.801 109 A HN 0.396 nan 8.150 nan 0.000 0.455 110 K N -0.154 120.239 120.400 -0.013 0.000 2.555 110 K HA -0.007 4.313 4.320 -0.000 0.000 0.193 110 K C 0.658 177.250 176.600 -0.014 0.000 1.032 110 K CA 1.193 57.472 56.287 -0.012 0.000 1.004 110 K CB -0.502 31.997 32.500 -0.002 0.000 0.804 110 K HN 0.467 nan 8.250 nan 0.000 0.496 111 D N 0.650 121.038 120.400 -0.021 0.000 2.690 111 D HA 0.145 4.785 4.640 -0.000 0.000 0.236 111 D C 1.900 178.119 176.300 -0.134 0.000 1.218 111 D CA 0.582 54.554 54.000 -0.046 0.000 0.829 111 D CB 0.295 41.099 40.800 0.006 0.000 1.009 111 D HN 0.532 nan 8.370 nan 0.000 0.482 112 K N 0.486 120.829 120.400 -0.094 0.000 2.034 112 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 112 K C 2.134 178.671 176.600 -0.105 0.000 1.051 112 K CA 1.965 58.191 56.287 -0.101 0.000 0.931 112 K CB -1.146 nan 32.500 nan 0.000 0.715 112 K HN 0.253 nan 8.250 nan 0.000 0.446 113 S N 0.892 116.549 115.700 -0.072 0.000 2.353 113 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 113 S C 2.199 176.761 174.600 -0.064 0.000 1.035 113 S CA 2.100 60.269 58.200 -0.053 0.000 1.025 113 S CB -0.322 62.863 63.200 -0.025 0.000 0.902 113 S HN 0.682 nan 8.310 nan 0.000 0.440 114 E N 0.821 120.973 120.200 -0.079 0.000 2.106 114 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 114 E C 2.426 178.905 176.600 -0.202 0.000 0.984 114 E CA 1.110 57.467 56.400 -0.073 0.000 0.806 114 E CB -0.188 29.522 29.700 0.017 0.000 0.750 114 E HN 0.535 nan 8.360 nan 0.000 0.458 115 R N 0.480 120.749 120.500 -0.384 0.000 2.073 115 R HA -0.063 4.276 4.340 -0.000 0.000 0.229 115 R C 2.391 178.571 176.300 -0.200 0.000 1.120 115 R CA 1.293 57.132 56.100 -0.434 0.000 0.967 115 R CB -0.178 29.823 30.300 -0.498 0.000 0.862 115 R HN 0.229 nan 8.270 nan 0.000 0.436 116 Q N 0.154 119.866 119.800 -0.147 0.000 2.124 116 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 116 Q C 2.216 178.188 176.000 -0.047 0.000 0.977 116 Q CA 1.491 57.238 55.803 -0.093 0.000 0.850 116 Q CB -0.128 28.565 28.738 -0.076 0.000 0.901 116 Q HN 0.362 nan 8.270 nan 0.000 0.429 117 A N 1.205 124.009 122.820 -0.027 0.000 1.883 117 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 117 A C 2.310 179.937 177.584 0.072 0.000 1.186 117 A CA 1.701 53.752 52.037 0.023 0.000 0.624 117 A CB -0.878 18.142 19.000 0.033 0.000 0.822 117 A HN 0.410 nan 8.150 nan 0.000 0.444 118 A N -0.298 122.571 122.820 0.082 0.000 1.877 118 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 118 A C 2.140 179.866 177.584 0.237 0.000 1.186 118 A CA 1.550 53.705 52.037 0.197 0.000 0.620 118 A CB -0.633 18.501 19.000 0.223 0.000 0.822 118 A HN 0.478 nan 8.150 nan 0.000 0.443 119 L N -0.943 120.298 121.223 0.029 0.000 2.275 119 L HA -0.116 4.223 4.340 -0.000 0.000 0.215 119 L C 2.838 179.673 176.870 -0.057 0.000 1.119 119 L CA 0.749 55.477 54.840 -0.187 0.000 0.790 119 L CB -0.393 41.494 42.059 -0.288 0.000 0.919 119 L HN 0.447 nan 8.230 nan 0.000 0.443 120 A N -1.021 121.823 122.820 0.039 0.000 2.119 120 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 120 A C 1.414 179.092 177.584 0.157 0.000 1.152 120 A CA 0.384 52.464 52.037 0.071 0.000 0.708 120 A CB -0.137 18.888 19.000 0.041 0.000 0.805 120 A HN 0.322 nan 8.150 nan 0.000 0.460 121 S N -0.628 115.220 115.700 0.246 0.000 2.669 121 S HA 0.589 5.059 4.470 -0.000 0.000 0.270 121 S C 0.580 175.394 174.600 0.356 0.000 1.225 121 S CA -0.224 58.129 58.200 0.254 0.000 0.991 121 S CB 1.080 64.418 63.200 0.230 0.000 0.987 121 S HN 0.687 nan 8.310 nan 0.000 0.552 122 A N 2.600 125.531 122.820 0.186 0.000 2.466 122 A HA 0.403 4.723 4.320 -0.000 0.000 0.238 122 A C -2.227 175.266 177.584 -0.152 0.000 1.074 122 A CA -1.026 51.058 52.037 0.079 0.000 0.774 122 A CB -0.756 18.241 19.000 -0.005 0.000 1.015 122 A HN 0.536 nan 8.150 nan 0.000 0.498 123 P HA -0.013 nan 4.420 nan 0.000 0.268 123 P C 0.465 177.491 177.300 -0.456 0.000 1.204 123 P CA 0.186 62.572 63.100 -1.189 0.000 0.768 123 P CB 0.397 31.256 31.700 -1.403 0.000 0.842 124 H N 2.079 120.938 119.070 -0.352 0.000 2.423 124 H HA -0.052 4.503 4.556 -0.000 0.000 0.297 124 H C -0.455 174.763 175.328 -0.184 0.000 1.075 124 H CA 1.349 57.266 56.048 -0.218 0.000 1.342 124 H CB 0.444 30.044 29.762 -0.271 0.000 1.395 124 H HN 0.497 nan 8.280 nan 0.000 0.530 125 D N -0.983 119.369 120.400 -0.079 0.000 2.661 125 D HA 0.262 4.902 4.640 -0.000 0.000 0.228 125 D C -1.082 175.157 176.300 -0.100 0.000 1.183 125 D CA -0.476 53.484 54.000 -0.067 0.000 0.844 125 D CB 2.401 43.237 40.800 0.060 0.000 1.555 125 D HN -0.119 nan 8.370 nan 0.000 0.453 126 T N 0.959 115.468 114.554 -0.074 0.000 2.864 126 T HA 0.593 4.943 4.350 -0.000 0.000 0.299 126 T C -0.457 174.240 174.700 -0.006 0.000 1.011 126 T CA -0.593 61.478 62.100 -0.049 0.000 0.975 126 T CB 0.773 69.605 68.868 -0.060 0.000 0.962 126 T HN 0.321 nan 8.240 nan 0.000 0.448 127 V N 0.569 120.497 119.914 0.022 0.000 3.105 127 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 127 V C -0.041 176.085 176.094 0.053 0.000 1.287 127 V CA -0.799 61.523 62.300 0.036 0.000 1.066 127 V CB 1.846 33.695 31.823 0.044 0.000 1.105 127 V HN 0.472 nan 8.190 nan 0.000 0.462 128 D N -0.028 120.404 120.400 0.054 0.000 2.197 128 D HA 0.202 4.842 4.640 -0.000 0.000 0.212 128 D C 0.327 176.679 176.300 0.086 0.000 0.963 128 D CA 1.500 55.540 54.000 0.067 0.000 0.864 128 D CB 0.661 41.493 40.800 0.053 0.000 1.009 128 D HN 0.390 nan 8.370 nan 0.000 0.479 129 V N 1.223 121.179 119.914 0.070 0.000 2.686 129 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 129 V C -0.363 175.768 176.094 0.061 0.000 1.065 129 V CA -0.855 61.485 62.300 0.068 0.000 0.894 129 V CB 2.899 34.744 31.823 0.037 0.000 1.004 129 V HN -0.245 nan 8.190 nan 0.000 0.424 130 V N 4.861 124.816 119.914 0.069 0.000 2.398 130 V HA 0.529 4.649 4.120 -0.000 0.000 0.286 130 V C -0.222 175.898 176.094 0.043 0.000 1.026 130 V CA -0.579 61.756 62.300 0.058 0.000 0.868 130 V CB 1.897 33.763 31.823 0.071 0.000 0.982 130 V HN 0.619 nan 8.190 nan 0.000 0.443 131 V N 5.537 125.464 119.914 0.022 0.000 2.398 131 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 131 V C -0.162 175.926 176.094 -0.009 0.000 1.026 131 V CA -0.604 61.700 62.300 0.007 0.000 0.868 131 V CB 1.921 33.738 31.823 -0.009 0.000 0.982 131 V HN 0.610 nan 8.190 nan 0.000 0.443 132 V N 3.934 123.848 119.914 -0.001 0.000 2.311 132 V HA 0.892 5.012 4.120 -0.000 0.000 0.275 132 V C 0.529 176.611 176.094 -0.019 0.000 1.022 132 V CA 0.192 62.486 62.300 -0.009 0.000 0.830 132 V CB 0.552 32.379 31.823 0.006 0.000 1.012 132 V HN 1.287 nan 8.190 nan 0.000 0.452 133 G N 3.543 112.315 108.800 -0.046 0.000 3.187 133 G HA2 0.033 3.993 3.960 -0.000 0.000 0.682 133 G HA3 0.033 3.993 3.960 -0.000 0.000 0.682 133 G C -0.122 174.707 174.900 -0.118 0.000 1.266 133 G CA -0.279 44.791 45.100 -0.049 0.000 0.902 133 G HN 1.205 nan 8.290 nan 0.000 0.589 134 S N 1.220 116.839 115.700 -0.136 0.000 2.506 134 S HA 0.608 5.078 4.470 -0.000 0.000 0.245 134 S C 1.270 175.880 174.600 0.017 0.000 1.088 134 S CA 0.665 58.693 58.200 -0.288 0.000 1.099 134 S CB 0.535 63.548 63.200 -0.311 0.000 0.805 134 S HN 1.803 nan 8.310 nan 0.000 0.461 135 G N 0.980 109.820 108.800 0.066 0.000 2.494 135 G HA2 0.481 4.441 3.960 -0.000 0.000 0.270 135 G HA3 0.481 4.441 3.960 -0.000 0.000 0.270 135 G C 1.014 176.068 174.900 0.257 0.000 1.423 135 G CA -0.335 44.860 45.100 0.158 0.000 1.055 135 G HN 0.416 nan 8.290 nan 0.000 0.536 136 G N -0.367 108.559 108.800 0.210 0.000 2.418 136 G HA2 0.051 4.011 3.960 -0.000 0.000 0.217 136 G HA3 0.051 4.011 3.960 -0.000 0.000 0.217 136 G C 1.967 177.007 174.900 0.233 0.000 1.158 136 G CA 1.830 47.065 45.100 0.226 0.000 0.771 136 G HN 0.892 nan 8.290 nan 0.000 0.545 137 A N 0.836 123.767 122.820 0.184 0.000 1.902 137 A HA 0.174 4.493 4.320 -0.000 0.000 0.217 137 A C 2.695 180.370 177.584 0.152 0.000 1.181 137 A CA 2.113 54.254 52.037 0.173 0.000 0.623 137 A CB -1.053 18.032 19.000 0.142 0.000 0.818 137 A HN 0.508 nan 8.150 nan 0.000 0.443 138 G N -1.301 107.561 108.800 0.103 0.000 2.404 138 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 138 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 138 G C 1.358 176.274 174.900 0.027 0.000 1.174 138 G CA 1.025 46.137 45.100 0.020 0.000 0.780 138 G HN 0.377 nan 8.290 nan 0.000 0.537 139 F N 1.871 121.879 119.950 0.096 0.000 2.126 139 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 139 F C 3.147 179.029 175.800 0.137 0.000 1.096 139 F CA 1.535 59.593 58.000 0.097 0.000 1.255 139 F CB -0.401 38.647 39.000 0.081 0.000 0.997 139 F HN 0.085 nan 8.300 nan 0.000 0.479 140 S N -0.178 115.747 115.700 0.374 0.000 2.356 140 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 140 S C 2.363 177.165 174.600 0.337 0.000 1.032 140 S CA 1.121 59.587 58.200 0.444 0.000 1.005 140 S CB -0.773 62.687 63.200 0.434 0.000 0.867 140 S HN 0.382 nan 8.310 nan 0.000 0.449 141 A N 1.449 124.388 122.820 0.197 0.000 1.933 141 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 141 A C 2.340 179.985 177.584 0.101 0.000 1.175 141 A CA 1.664 53.765 52.037 0.106 0.000 0.628 141 A CB -1.025 18.011 19.000 0.060 0.000 0.814 141 A HN 0.510 nan 8.150 nan 0.000 0.444 142 A N -0.071 122.817 122.820 0.114 0.000 1.902 142 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 142 A C 2.121 179.786 177.584 0.134 0.000 1.181 142 A CA 1.513 53.607 52.037 0.095 0.000 0.623 142 A CB -0.562 18.479 19.000 0.067 0.000 0.818 142 A HN 0.492 nan 8.150 nan 0.000 0.443 143 I N 0.450 121.143 120.570 0.205 0.000 2.202 143 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 143 I C 2.945 179.207 176.117 0.243 0.000 1.091 143 I CA 1.595 63.025 61.300 0.217 0.000 1.368 143 I CB -0.257 37.881 38.000 0.230 0.000 1.058 143 I HN 0.520 nan 8.210 nan 0.000 0.410 144 S N 1.312 117.180 115.700 0.280 0.000 2.383 144 S HA -0.106 4.363 4.470 -0.000 0.000 0.227 144 S C 2.248 176.894 174.600 0.077 0.000 1.026 144 S CA 0.812 59.116 58.200 0.174 0.000 0.981 144 S CB -0.522 62.689 63.200 0.018 0.000 0.818 144 S HN 0.373 nan 8.310 nan 0.000 0.472 145 A N 1.670 124.523 122.820 0.056 0.000 1.902 145 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 145 A C 2.436 180.045 177.584 0.042 0.000 1.181 145 A CA 2.122 54.174 52.037 0.026 0.000 0.623 145 A CB -1.714 17.292 19.000 0.010 0.000 0.818 145 A HN 0.572 nan 8.150 nan 0.000 0.443 146 T N 0.192 114.783 114.554 0.062 0.000 2.746 146 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 146 T C 1.413 176.146 174.700 0.056 0.000 1.039 146 T CA 1.645 63.779 62.100 0.057 0.000 1.142 146 T CB -0.413 68.493 68.868 0.063 0.000 0.866 146 T HN 0.453 nan 8.240 nan 0.000 0.444 147 D N 0.935 121.381 120.400 0.077 0.000 2.264 147 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 147 D C 1.888 178.219 176.300 0.051 0.000 0.966 147 D CA 0.597 54.642 54.000 0.075 0.000 0.864 147 D CB -0.175 40.698 40.800 0.122 0.000 0.933 147 D HN 0.267 nan 8.370 nan 0.000 0.499 148 S N -1.015 114.709 115.700 0.040 0.000 2.631 148 S HA 0.310 4.780 4.470 -0.000 0.000 0.217 148 S C 1.521 176.133 174.600 0.021 0.000 0.958 148 S CA 0.440 58.653 58.200 0.022 0.000 0.920 148 S CB 0.757 63.962 63.200 0.008 0.000 0.776 148 S HN 0.407 nan 8.310 nan 0.000 0.517 149 G N 1.006 109.821 108.800 0.025 0.000 2.159 149 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.227 149 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.227 149 G C 0.078 174.992 174.900 0.022 0.000 0.986 149 G CA -0.206 44.907 45.100 0.022 0.000 0.651 149 G HN 0.801 nan 8.290 nan 0.000 0.523 150 A N -0.278 122.557 122.820 0.026 0.000 2.304 150 A HA 0.787 5.107 4.320 -0.000 0.000 0.301 150 A C 0.292 177.894 177.584 0.030 0.000 1.132 150 A CA 0.082 52.136 52.037 0.028 0.000 0.819 150 A CB 0.947 19.964 19.000 0.028 0.000 1.094 150 A HN 0.712 nan 8.150 nan 0.000 0.492 151 K N 1.657 122.075 120.400 0.030 0.000 2.258 151 K HA 0.506 4.826 4.320 -0.000 0.000 0.284 151 K C -1.084 175.538 176.600 0.036 0.000 1.051 151 K CA 0.118 56.423 56.287 0.030 0.000 0.923 151 K CB 0.616 33.132 32.500 0.026 0.000 1.046 151 K HN 0.362 nan 8.250 nan 0.000 0.474 152 V N 5.959 125.896 119.914 0.037 0.000 2.769 152 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 152 V C -0.183 175.936 176.094 0.042 0.000 1.061 152 V CA -0.893 61.430 62.300 0.040 0.000 0.931 152 V CB 1.764 33.610 31.823 0.038 0.000 1.010 152 V HN 0.695 nan 8.190 nan 0.000 0.433 153 I N 4.224 124.821 120.570 0.046 0.000 2.433 153 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 153 I C -1.077 175.057 176.117 0.028 0.000 1.001 153 I CA -0.696 60.633 61.300 0.049 0.000 1.119 153 I CB 1.894 39.939 38.000 0.075 0.000 1.289 153 I HN 0.389 nan 8.210 nan 0.000 0.438 154 L N 8.733 129.961 121.223 0.008 0.000 2.305 154 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 154 L C -0.532 176.317 176.870 -0.036 0.000 1.013 154 L CA -0.288 54.526 54.840 -0.043 0.000 0.819 154 L CB 1.158 43.150 42.059 -0.112 0.000 1.227 154 L HN 0.491 nan 8.230 nan 0.000 0.417 155 I N 1.308 121.857 120.570 -0.036 0.000 2.562 155 I HA 0.837 5.007 4.170 -0.000 0.000 0.301 155 I C -0.954 175.138 176.117 -0.041 0.000 1.003 155 I CA -0.636 60.652 61.300 -0.020 0.000 1.127 155 I CB 2.053 40.050 38.000 -0.004 0.000 1.304 155 I HN 0.689 nan 8.210 nan 0.000 0.446 156 E N 4.168 124.356 120.200 -0.020 0.000 2.263 156 E HA 0.258 4.608 4.350 -0.000 0.000 0.268 156 E C 0.029 176.634 176.600 0.008 0.000 0.884 156 E CA -0.833 55.558 56.400 -0.016 0.000 0.766 156 E CB 1.968 31.657 29.700 -0.019 0.000 1.196 156 E HN 0.754 nan 8.360 nan 0.000 0.416 157 K N 3.014 123.420 120.400 0.010 0.000 2.155 157 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 157 K C 0.246 176.872 176.600 0.044 0.000 1.052 157 K CA 0.583 56.879 56.287 0.016 0.000 0.948 157 K CB 0.087 32.594 32.500 0.012 0.000 0.728 157 K HN 0.347 nan 8.250 nan 0.000 0.448 158 E N 1.447 121.685 120.200 0.063 0.000 2.371 158 E HA 0.045 4.395 4.350 -0.000 0.000 0.257 158 E C -1.774 174.869 176.600 0.071 0.000 1.134 158 E CA -2.116 54.347 56.400 0.105 0.000 0.919 158 E CB 0.529 30.299 29.700 0.115 0.000 1.025 158 E HN 0.068 nan 8.360 nan 0.000 0.438 159 P HA -0.043 nan 4.420 nan 0.000 0.233 159 P C 0.480 177.755 177.300 -0.042 0.000 1.167 159 P CA 0.707 63.835 63.100 0.046 0.000 0.770 159 P CB 0.220 31.972 31.700 0.086 0.000 0.837 160 V N -2.307 117.524 119.914 -0.139 0.000 2.823 160 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 160 V C 0.312 176.318 176.094 -0.147 0.000 1.072 160 V CA -1.934 60.249 62.300 -0.196 0.000 0.937 160 V CB 2.016 33.599 31.823 -0.400 0.000 1.013 160 V HN -0.014 nan 8.190 nan 0.000 0.430 161 I N 1.085 121.588 120.570 -0.111 0.000 2.945 161 I HA 0.814 4.984 4.170 -0.000 0.000 0.292 161 I C 1.208 177.291 176.117 -0.058 0.000 1.093 161 I CA 0.572 61.870 61.300 -0.002 0.000 1.336 161 I CB 0.974 39.066 38.000 0.153 0.000 1.435 161 I HN 1.423 nan 8.210 nan 0.000 0.593 162 G N 1.535 110.377 108.800 0.071 0.000 2.238 162 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.217 162 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.217 162 G C 0.933 175.847 174.900 0.023 0.000 0.996 162 G CA 0.074 45.207 45.100 0.055 0.000 0.632 162 G HN 2.075 nan 8.290 nan 0.000 0.503 163 G N 0.862 109.659 108.800 -0.005 0.000 2.627 163 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.312 163 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.312 163 G C 0.876 175.785 174.900 0.015 0.000 1.299 163 G CA 1.004 46.113 45.100 0.016 0.000 0.989 163 G HN 1.023 nan 8.290 nan 0.000 0.547 164 N N 1.020 119.740 118.700 0.032 0.000 2.409 164 N HA 0.102 4.842 4.740 -0.000 0.000 0.179 164 N C 2.497 178.040 175.510 0.054 0.000 1.032 164 N CA 1.573 54.646 53.050 0.038 0.000 0.898 164 N CB -0.484 38.014 38.487 0.019 0.000 0.971 164 N HN 0.804 nan 8.380 nan 0.000 0.441 165 A N 2.113 124.970 122.820 0.061 0.000 1.972 165 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 165 A C 2.041 179.668 177.584 0.072 0.000 1.169 165 A CA 1.472 53.556 52.037 0.078 0.000 0.635 165 A CB -0.423 18.637 19.000 0.099 0.000 0.810 165 A HN 0.504 nan 8.150 nan 0.000 0.446 166 K N -0.060 120.372 120.400 0.052 0.000 2.442 166 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 166 K C 1.125 177.783 176.600 0.097 0.000 1.042 166 K CA 1.294 57.612 56.287 0.053 0.000 0.958 166 K CB -0.381 32.110 32.500 -0.015 0.000 0.766 166 K HN 0.468 nan 8.250 nan 0.000 0.474 167 L N 0.846 122.124 121.223 0.091 0.000 2.585 167 L HA 0.249 4.589 4.340 -0.000 0.000 0.226 167 L C 0.967 177.885 176.870 0.080 0.000 1.113 167 L CA -0.500 54.396 54.840 0.094 0.000 0.876 167 L CB -0.071 42.048 42.059 0.099 0.000 1.072 167 L HN 0.151 nan 8.230 nan 0.000 0.468 168 A N 0.268 123.141 122.820 0.089 0.000 2.498 168 A HA 0.451 4.771 4.320 -0.000 0.000 0.239 168 A C 0.911 178.545 177.584 0.083 0.000 1.068 168 A CA 0.809 52.904 52.037 0.097 0.000 0.766 168 A CB 0.539 19.599 19.000 0.099 0.000 1.003 168 A HN 0.328 nan 8.150 nan 0.000 0.497 169 A N 2.335 125.207 122.820 0.088 0.000 2.068 169 A HA 0.482 4.802 4.320 -0.000 0.000 0.206 169 A C 2.043 179.668 177.584 0.070 0.000 1.822 169 A CA 1.048 53.127 52.037 0.070 0.000 0.899 169 A CB -0.931 18.117 19.000 0.081 0.000 1.251 169 A HN 1.341 nan 8.150 nan 0.000 0.599 170 G N -0.646 108.202 108.800 0.080 0.000 2.422 170 G HA2 0.369 4.329 3.960 -0.000 0.000 0.218 170 G HA3 0.369 4.329 3.960 -0.000 0.000 0.218 170 G C 0.873 175.811 174.900 0.064 0.000 1.146 170 G CA 1.354 46.493 45.100 0.065 0.000 0.769 170 G HN 1.799 nan 8.290 nan 0.000 0.547 171 G N -1.655 107.194 108.800 0.081 0.000 2.369 171 G HA2 0.331 4.291 3.960 -0.000 0.000 0.293 171 G HA3 0.331 4.291 3.960 -0.000 0.000 0.293 171 G C -1.176 173.793 174.900 0.115 0.000 1.301 171 G CA -0.236 44.924 45.100 0.100 0.000 0.913 171 G HN 0.506 nan 8.290 nan 0.000 0.540 172 M N 1.430 121.120 119.600 0.150 0.000 2.125 172 M HA 0.450 4.930 4.480 -0.000 0.000 0.321 172 M C -0.797 175.610 176.300 0.179 0.000 0.983 172 M CA -0.909 54.476 55.300 0.142 0.000 0.934 172 M CB 0.934 33.608 32.600 0.123 0.000 1.542 172 M HN 0.488 nan 8.290 nan 0.000 0.424 173 N N 3.572 122.362 118.700 0.150 0.000 2.520 173 N HA 0.665 5.405 4.740 -0.000 0.000 0.273 173 N C -0.993 174.596 175.510 0.132 0.000 1.155 173 N CA 0.079 53.234 53.050 0.176 0.000 0.967 173 N CB 1.457 40.021 38.487 0.128 0.000 1.092 173 N HN 0.764 nan 8.380 nan 0.000 0.457 174 A N 0.223 123.143 122.820 0.166 0.000 2.608 174 A HA 0.862 5.181 4.320 -0.000 0.000 0.292 174 A C -1.633 176.079 177.584 0.213 0.000 1.066 174 A CA -0.554 51.538 52.037 0.091 0.000 0.676 174 A CB 1.237 20.164 19.000 -0.122 0.000 1.277 174 A HN 0.728 nan 8.150 nan 0.000 0.413 175 A N -0.254 122.678 122.820 0.188 0.000 2.574 175 A HA 0.633 4.953 4.320 -0.000 0.000 0.297 175 A C -2.032 175.708 177.584 0.259 0.000 1.062 175 A CA -0.268 51.925 52.037 0.260 0.000 0.686 175 A CB 0.967 20.083 19.000 0.193 0.000 1.285 175 A HN 1.808 nan 8.150 nan 0.000 0.403 176 W N 3.697 125.033 121.300 0.060 0.000 2.282 176 W HA 0.539 5.199 4.660 -0.000 0.000 0.322 176 W C 0.369 176.931 176.519 0.073 0.000 1.011 176 W CA -0.483 56.905 57.345 0.071 0.000 1.392 176 W CB 0.837 30.328 29.460 0.052 0.000 1.215 176 W HN 0.889 nan 8.180 nan 0.000 0.394 177 T N 1.424 116.114 114.554 0.227 0.000 2.899 177 T HA 0.145 4.495 4.350 -0.000 0.000 0.284 177 T C 0.961 175.624 174.700 -0.062 0.000 1.004 177 T CA -0.281 61.866 62.100 0.077 0.000 1.043 177 T CB 1.508 70.488 68.868 0.186 0.000 1.013 177 T HN 0.345 nan 8.240 nan 0.000 0.518 178 D N 1.014 121.372 120.400 -0.071 0.000 2.158 178 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 178 D C 2.109 178.398 176.300 -0.018 0.000 0.995 178 D CA 1.489 55.436 54.000 -0.087 0.000 0.846 178 D CB -0.270 40.498 40.800 -0.054 0.000 0.941 178 D HN 0.639 nan 8.370 nan 0.000 0.456 179 Q N 0.500 120.343 119.800 0.071 0.000 2.061 179 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 179 Q C 2.260 178.307 176.000 0.079 0.000 0.984 179 Q CA 1.193 57.059 55.803 0.105 0.000 0.846 179 Q CB -0.236 28.636 28.738 0.222 0.000 0.902 179 Q HN 0.418 nan 8.270 nan 0.000 0.421 180 Q N 0.359 120.239 119.800 0.133 0.000 2.061 180 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 180 Q C 1.979 178.058 176.000 0.132 0.000 0.984 180 Q CA 1.463 57.354 55.803 0.146 0.000 0.846 180 Q CB -0.092 28.840 28.738 0.324 0.000 0.902 180 Q HN 0.290 nan 8.270 nan 0.000 0.421 181 K N 0.188 120.607 120.400 0.031 0.000 2.103 181 K HA -0.133 4.186 4.320 -0.000 0.000 0.207 181 K C 2.014 178.620 176.600 0.010 0.000 1.048 181 K CA 1.180 57.456 56.287 -0.019 0.000 0.930 181 K CB -0.192 32.158 32.500 -0.250 0.000 0.716 181 K HN 0.151 nan 8.250 nan 0.000 0.444 182 A N 1.310 124.129 122.820 -0.001 0.000 2.070 182 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 182 A C 1.427 179.023 177.584 0.019 0.000 1.159 182 A CA 1.335 53.375 52.037 0.005 0.000 0.656 182 A CB 0.006 19.007 19.000 0.002 0.000 0.800 182 A HN 0.052 nan 8.150 nan 0.000 0.453 183 K N -0.627 119.792 120.400 0.032 0.000 2.399 183 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 183 K C -0.086 176.543 176.600 0.048 0.000 1.023 183 K CA 0.224 56.529 56.287 0.029 0.000 1.127 183 K CB 0.338 32.846 32.500 0.014 0.000 0.856 183 K HN 0.278 nan 8.250 nan 0.000 0.514 184 K N 0.144 120.585 120.400 0.069 0.000 3.117 184 K HA -0.159 4.161 4.320 -0.000 0.000 0.269 184 K C 0.128 176.794 176.600 0.110 0.000 1.098 184 K CA 0.728 57.068 56.287 0.088 0.000 0.785 184 K CB -2.800 29.735 32.500 0.057 0.000 1.242 184 K HN 0.376 nan 8.250 nan 0.000 0.491 185 I N 0.565 121.229 120.570 0.158 0.000 2.359 185 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 185 I C 0.656 176.947 176.117 0.290 0.000 0.987 185 I CA -0.490 60.909 61.300 0.164 0.000 1.225 185 I CB 2.149 40.229 38.000 0.135 0.000 1.366 185 I HN 0.077 nan 8.210 nan 0.000 0.466 186 T N 4.497 119.096 114.554 0.076 0.000 2.771 186 T HA 0.418 4.768 4.350 -0.000 0.000 0.281 186 T C -0.687 173.733 174.700 -0.466 0.000 0.982 186 T CA -0.408 61.551 62.100 -0.235 0.000 0.978 186 T CB 1.203 69.944 68.868 -0.212 0.000 0.930 186 T HN 0.513 nan 8.240 nan 0.000 0.447 187 D N 0.820 120.611 120.400 -1.016 0.000 2.677 187 D HA 0.658 5.298 4.640 -0.000 0.000 0.298 187 D C -1.300 174.618 176.300 -0.637 0.000 1.250 187 D CA -0.334 53.326 54.000 -0.567 0.000 0.888 187 D CB 2.156 42.853 40.800 -0.172 0.000 1.397 187 D HN 0.576 nan 8.370 nan 0.000 0.461 188 S N -0.726 114.846 115.700 -0.214 0.000 2.537 188 S HA 0.528 4.998 4.470 -0.000 0.000 0.271 188 S C -2.531 172.097 174.600 0.047 0.000 1.148 188 S CA -0.935 57.230 58.200 -0.059 0.000 0.868 188 S CB 2.127 65.270 63.200 -0.096 0.000 1.115 188 S HN 0.199 nan 8.310 nan 0.000 0.461 189 P HA -0.103 nan 4.420 nan 0.000 0.216 189 P C 0.998 178.363 177.300 0.108 0.000 1.150 189 P CA 1.471 64.637 63.100 0.110 0.000 0.843 189 P CB 0.035 31.795 31.700 0.101 0.000 0.787 190 E N -0.857 119.378 120.200 0.058 0.000 2.077 190 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 190 E C 1.867 178.527 176.600 0.101 0.000 0.989 190 E CA 0.805 57.232 56.400 0.046 0.000 0.800 190 E CB -1.141 28.552 29.700 -0.011 0.000 0.746 190 E HN 0.114 nan 8.360 nan 0.000 0.452 191 L N 0.239 121.496 121.223 0.056 0.000 2.093 191 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 191 L C 2.177 179.096 176.870 0.082 0.000 1.085 191 L CA 1.661 56.530 54.840 0.048 0.000 0.755 191 L CB -0.374 41.679 42.059 -0.010 0.000 0.904 191 L HN 0.229 nan 8.230 nan 0.000 0.435 192 M N -1.947 117.712 119.600 0.098 0.000 2.117 192 M HA -0.263 4.216 4.480 -0.000 0.000 0.262 192 M C 2.226 178.607 176.300 0.134 0.000 1.065 192 M CA 2.046 57.410 55.300 0.108 0.000 1.114 192 M CB -0.329 32.343 32.600 0.120 0.000 1.361 192 M HN 0.327 nan 8.290 nan 0.000 0.408 193 F N 1.324 121.291 119.950 0.028 0.000 2.069 193 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 193 F C 1.929 177.738 175.800 0.015 0.000 1.113 193 F CA 2.342 60.357 58.000 0.024 0.000 1.214 193 F CB -0.414 38.599 39.000 0.022 0.000 0.978 193 F HN 0.254 nan 8.300 nan 0.000 0.474 194 E N -0.033 120.347 120.200 0.299 0.000 2.058 194 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 194 E C 1.907 178.522 176.600 0.024 0.000 0.997 194 E CA 1.532 58.029 56.400 0.161 0.000 0.801 194 E CB -0.329 29.460 29.700 0.148 0.000 0.746 194 E HN 0.423 nan 8.360 nan 0.000 0.450 195 D N -0.000 120.414 120.400 0.023 0.000 2.123 195 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 195 D C 2.006 178.281 176.300 -0.042 0.000 0.992 195 D CA 1.433 55.430 54.000 -0.005 0.000 0.833 195 D CB -0.492 40.313 40.800 0.009 0.000 0.954 195 D HN 0.118 nan 8.370 nan 0.000 0.455 196 T N 0.913 115.425 114.554 -0.071 0.000 2.737 196 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 196 T C 1.972 176.573 174.700 -0.165 0.000 1.038 196 T CA 0.869 62.906 62.100 -0.105 0.000 1.144 196 T CB -0.042 68.758 68.868 -0.114 0.000 0.866 196 T HN 0.060 nan 8.240 nan 0.000 0.434 197 M N 1.226 120.664 119.600 -0.269 0.000 2.086 197 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 197 M C 2.280 178.501 176.300 -0.132 0.000 1.067 197 M CA 1.545 56.695 55.300 -0.251 0.000 1.116 197 M CB -1.042 31.368 32.600 -0.316 0.000 1.348 197 M HN 0.217 nan 8.290 nan 0.000 0.407 198 K N 0.004 120.351 120.400 -0.090 0.000 2.057 198 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 198 K C 2.021 178.585 176.600 -0.059 0.000 1.049 198 K CA 1.702 57.956 56.287 -0.055 0.000 0.931 198 K CB -0.438 32.044 32.500 -0.030 0.000 0.714 198 K HN 0.363 nan 8.250 nan 0.000 0.440 199 G N -0.048 108.715 108.800 -0.062 0.000 2.442 199 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 199 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 199 G C 1.342 176.197 174.900 -0.075 0.000 1.141 199 G CA 0.850 45.914 45.100 -0.060 0.000 0.763 199 G HN 0.482 nan 8.290 nan 0.000 0.554 200 G N -0.947 107.797 108.800 -0.093 0.000 3.181 200 G HA2 0.312 4.272 3.960 -0.000 0.000 0.219 200 G HA3 0.312 4.272 3.960 -0.000 0.000 0.219 200 G C 0.592 175.404 174.900 -0.146 0.000 1.182 200 G CA 0.381 45.407 45.100 -0.122 0.000 0.791 200 G HN 0.501 nan 8.290 nan 0.000 0.537 201 Q N -0.370 119.365 119.800 -0.108 0.000 2.494 201 Q HA -0.211 4.128 4.340 -0.000 0.000 0.272 201 Q C 0.471 176.419 176.000 -0.086 0.000 1.145 201 Q CA 0.457 56.206 55.803 -0.090 0.000 0.943 201 Q CB -1.688 26.991 28.738 -0.099 0.000 1.338 201 Q HN 0.592 nan 8.270 nan 0.000 0.492 202 N N -1.174 117.473 118.700 -0.089 0.000 2.708 202 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 202 N C 0.358 175.823 175.510 -0.076 0.000 1.123 202 N CA 1.314 54.318 53.050 -0.076 0.000 0.739 202 N CB -0.495 37.968 38.487 -0.040 0.000 1.113 202 N HN 0.425 nan 8.380 nan 0.000 0.561 203 I N 0.267 120.769 120.570 -0.112 0.000 3.030 203 I HA -0.015 4.155 4.170 -0.000 0.000 0.270 203 I C 1.046 177.105 176.117 -0.097 0.000 1.211 203 I CA 0.443 61.676 61.300 -0.112 0.000 1.479 203 I CB -0.528 37.343 38.000 -0.214 0.000 1.105 203 I HN 0.138 nan 8.210 nan 0.000 0.447 204 N N 2.841 121.470 118.700 -0.119 0.000 2.353 204 N HA -0.111 4.629 4.740 -0.000 0.000 0.248 204 N C 0.167 175.630 175.510 -0.077 0.000 1.240 204 N CA 0.253 53.234 53.050 -0.115 0.000 0.862 204 N CB 0.622 39.014 38.487 -0.159 0.000 1.086 204 N HN 0.105 nan 8.380 nan 0.000 0.453 205 D N 2.397 122.760 120.400 -0.062 0.000 2.363 205 D HA 0.036 4.676 4.640 -0.000 0.000 0.263 205 D C -1.302 174.996 176.300 -0.002 0.000 1.258 205 D CA -1.897 52.089 54.000 -0.023 0.000 0.907 205 D CB 0.872 41.659 40.800 -0.022 0.000 1.107 205 D HN 0.342 nan 8.370 nan 0.000 0.495 206 P HA -0.142 nan 4.420 nan 0.000 0.219 206 P C 0.986 178.407 177.300 0.200 0.000 1.146 206 P CA 0.870 64.053 63.100 0.139 0.000 0.808 206 P CB 0.200 32.022 31.700 0.204 0.000 0.779 207 A N -0.033 122.860 122.820 0.122 0.000 1.930 207 A HA -0.089 4.230 4.320 -0.000 0.000 0.217 207 A C 2.372 180.028 177.584 0.120 0.000 1.175 207 A CA 1.145 53.249 52.037 0.111 0.000 0.627 207 A CB -1.439 17.606 19.000 0.074 0.000 0.815 207 A HN 0.137 nan 8.150 nan 0.000 0.443 208 L N -0.581 120.705 121.223 0.106 0.000 2.109 208 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 208 L C 2.409 179.375 176.870 0.159 0.000 1.086 208 L CA 0.709 55.644 54.840 0.157 0.000 0.760 208 L CB -0.477 41.609 42.059 0.045 0.000 0.910 208 L HN 0.220 nan 8.230 nan 0.000 0.437 209 V N 0.149 120.108 119.914 0.074 0.000 2.490 209 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 209 V C 2.534 178.768 176.094 0.234 0.000 1.061 209 V CA 1.721 64.044 62.300 0.038 0.000 1.064 209 V CB -0.585 31.088 31.823 -0.250 0.000 0.670 209 V HN 0.434 nan 8.190 nan 0.000 0.461 210 K N 0.139 120.748 120.400 0.349 0.000 2.057 210 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 210 K C 2.067 178.739 176.600 0.120 0.000 1.049 210 K CA 1.488 57.949 56.287 0.290 0.000 0.931 210 K CB -0.153 32.449 32.500 0.171 0.000 0.714 210 K HN 0.337 nan 8.250 nan 0.000 0.440 211 V N 1.607 121.528 119.914 0.013 0.000 2.295 211 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 211 V C 2.296 178.237 176.094 -0.254 0.000 1.049 211 V CA 1.645 63.770 62.300 -0.291 0.000 1.024 211 V CB -0.470 31.064 31.823 -0.482 0.000 0.648 211 V HN 0.351 nan 8.190 nan 0.000 0.447 212 L N 0.994 122.198 121.223 -0.032 0.000 1.990 212 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 212 L C 2.740 179.667 176.870 0.094 0.000 1.072 212 L CA 2.724 57.603 54.840 0.064 0.000 0.755 212 L CB -0.660 41.493 42.059 0.157 0.000 0.889 212 L HN 0.546 nan 8.230 nan 0.000 0.432 213 S N -1.620 114.167 115.700 0.144 0.000 2.357 213 S HA -0.172 4.298 4.470 -0.000 0.000 0.221 213 S C 2.098 176.786 174.600 0.147 0.000 1.031 213 S CA 1.111 59.411 58.200 0.166 0.000 0.982 213 S CB -1.207 62.139 63.200 0.244 0.000 0.853 213 S HN 0.646 nan 8.310 nan 0.000 0.458 214 S N 1.403 117.195 115.700 0.153 0.000 2.423 214 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 214 S C 1.621 176.331 174.600 0.183 0.000 1.014 214 S CA 0.851 59.145 58.200 0.157 0.000 0.965 214 S CB -1.044 62.252 63.200 0.161 0.000 0.785 214 S HN 0.782 nan 8.310 nan 0.000 0.495 215 H N 1.097 120.151 119.070 -0.028 0.000 2.553 215 H HA 0.172 4.728 4.556 -0.000 0.000 0.265 215 H C 2.468 177.776 175.328 -0.033 0.000 0.964 215 H CA 0.507 56.517 56.048 -0.064 0.000 1.156 215 H CB 0.227 29.903 29.762 -0.143 0.000 1.411 215 H HN 0.697 nan 8.280 nan 0.000 0.558 216 S N 1.374 117.145 115.700 0.117 0.000 2.370 216 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 216 S C 2.042 176.667 174.600 0.042 0.000 1.033 216 S CA 1.356 59.604 58.200 0.080 0.000 1.011 216 S CB -0.111 63.143 63.200 0.090 0.000 0.852 216 S HN 0.367 nan 8.310 nan 0.000 0.457 217 K N 1.084 121.511 120.400 0.044 0.000 2.026 217 K HA -0.167 4.152 4.320 -0.000 0.000 0.208 217 K C 1.617 178.225 176.600 0.014 0.000 1.048 217 K CA 1.788 58.088 56.287 0.021 0.000 0.929 217 K CB -0.456 32.069 32.500 0.042 0.000 0.713 217 K HN 0.258 nan 8.250 nan 0.000 0.439 218 D N 0.335 120.738 120.400 0.004 0.000 2.158 218 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 218 D C 1.938 178.269 176.300 0.051 0.000 0.995 218 D CA 1.255 55.251 54.000 -0.008 0.000 0.846 218 D CB -0.193 40.551 40.800 -0.093 0.000 0.941 218 D HN 0.159 nan 8.370 nan 0.000 0.456 219 S N -0.472 115.264 115.700 0.060 0.000 2.383 219 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 219 S C 2.269 176.969 174.600 0.167 0.000 1.026 219 S CA 0.308 58.593 58.200 0.142 0.000 0.981 219 S CB -0.032 63.237 63.200 0.116 0.000 0.818 219 S HN 0.088 nan 8.310 nan 0.000 0.472 220 V N 2.461 122.413 119.914 0.063 0.000 2.343 220 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 220 V C 2.035 178.163 176.094 0.057 0.000 1.051 220 V CA 1.742 64.050 62.300 0.014 0.000 1.036 220 V CB -0.653 31.091 31.823 -0.131 0.000 0.654 220 V HN 0.376 nan 8.190 nan 0.000 0.451 221 D N -1.315 119.128 120.400 0.071 0.000 2.117 221 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 221 D C 1.710 178.097 176.300 0.145 0.000 0.987 221 D CA 1.302 55.352 54.000 0.083 0.000 0.829 221 D CB -0.254 40.586 40.800 0.066 0.000 0.961 221 D HN 0.628 nan 8.370 nan 0.000 0.460 222 W N 1.109 122.398 121.300 -0.018 0.000 2.379 222 W HA -0.118 4.542 4.660 -0.000 0.000 0.307 222 W C 2.104 178.617 176.519 -0.010 0.000 1.200 222 W CA 1.062 58.399 57.345 -0.013 0.000 1.297 222 W CB -0.282 29.173 29.460 -0.009 0.000 1.140 222 W HN -0.172 nan 8.180 nan 0.000 0.507 223 M N -0.130 119.499 119.600 0.049 0.000 2.117 223 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 223 M C 1.847 178.085 176.300 -0.103 0.000 1.065 223 M CA 2.110 57.340 55.300 -0.117 0.000 1.114 223 M CB -1.953 30.638 32.600 -0.014 0.000 1.361 223 M HN -0.063 nan 8.290 nan 0.000 0.408 224 T N 1.127 115.668 114.554 -0.021 0.000 2.746 224 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 224 T C 1.888 176.568 174.700 -0.034 0.000 1.039 224 T CA 1.592 63.687 62.100 -0.007 0.000 1.142 224 T CB -0.312 68.571 68.868 0.024 0.000 0.866 224 T HN 0.493 nan 8.240 nan 0.000 0.444 225 A N 1.320 124.116 122.820 -0.040 0.000 1.978 225 A HA -0.014 4.306 4.320 -0.000 0.000 0.220 225 A C 2.200 179.719 177.584 -0.108 0.000 1.170 225 A CA 1.344 53.351 52.037 -0.051 0.000 0.636 225 A CB -0.633 18.358 19.000 -0.015 0.000 0.810 225 A HN 0.474 nan 8.150 nan 0.000 0.448 226 M N -1.665 117.818 119.600 -0.195 0.000 2.659 226 M HA 0.126 4.606 4.480 -0.000 0.000 0.243 226 M C 1.341 177.543 176.300 -0.163 0.000 1.111 226 M CA 0.925 56.085 55.300 -0.233 0.000 1.070 226 M CB 0.242 32.602 32.600 -0.400 0.000 1.525 226 M HN 0.659 nan 8.290 nan 0.000 0.517 227 G N 0.062 108.796 108.800 -0.110 0.000 2.205 227 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.180 227 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.180 227 G C 0.096 174.986 174.900 -0.018 0.000 1.004 227 G CA -0.181 44.883 45.100 -0.059 0.000 0.670 227 G HN 0.605 nan 8.290 nan 0.000 0.496 228 A N 0.246 123.042 122.820 -0.040 0.000 2.371 228 A HA 0.559 4.878 4.320 -0.000 0.000 0.257 228 A C 0.034 177.742 177.584 0.206 0.000 1.089 228 A CA 0.522 52.596 52.037 0.062 0.000 0.794 228 A CB 0.597 19.573 19.000 -0.040 0.000 1.029 228 A HN 0.409 nan 8.150 nan 0.000 0.488 229 D N 1.778 122.428 120.400 0.417 0.000 2.396 229 D HA 0.411 5.051 4.640 -0.000 0.000 0.225 229 D C -0.387 175.998 176.300 0.143 0.000 1.121 229 D CA 0.003 54.094 54.000 0.152 0.000 0.853 229 D CB 0.302 41.090 40.800 -0.021 0.000 1.043 229 D HN 0.327 nan 8.370 nan 0.000 0.500 230 L N 3.616 124.917 121.223 0.130 0.000 3.209 230 L HA 0.163 4.502 4.340 -0.000 0.000 0.279 230 L C 1.686 178.658 176.870 0.169 0.000 1.301 230 L CA -0.133 54.804 54.840 0.162 0.000 1.004 230 L CB 0.529 42.690 42.059 0.171 0.000 1.402 230 L HN 0.424 nan 8.230 nan 0.000 0.577 231 T N -5.490 109.118 114.554 0.090 0.000 3.067 231 T HA -0.005 4.345 4.350 -0.000 0.000 0.257 231 T C 0.553 175.265 174.700 0.019 0.000 1.105 231 T CA -0.017 62.120 62.100 0.062 0.000 1.104 231 T CB 0.071 68.960 68.868 0.034 0.000 0.925 231 T HN 0.153 nan 8.240 nan 0.000 0.498 232 D N 1.153 121.556 120.400 0.006 0.000 2.225 232 D HA 0.425 5.065 4.640 -0.000 0.000 0.248 232 D C -1.013 175.248 176.300 -0.066 0.000 1.096 232 D CA -0.398 53.587 54.000 -0.025 0.000 0.863 232 D CB 1.341 42.129 40.800 -0.020 0.000 1.156 232 D HN 0.063 nan 8.370 nan 0.000 0.450 233 V N 3.681 123.532 119.914 -0.105 0.000 2.409 233 V HA 0.743 4.863 4.120 -0.000 0.000 0.290 233 V C 0.833 176.870 176.094 -0.096 0.000 1.017 233 V CA -0.725 61.464 62.300 -0.185 0.000 0.841 233 V CB 1.232 32.872 31.823 -0.305 0.000 1.003 233 V HN 0.628 nan 8.190 nan 0.000 0.426 234 G N 3.147 111.908 108.800 -0.065 0.000 2.667 234 G HA2 0.721 4.681 3.960 -0.000 0.000 0.310 234 G HA3 0.721 4.681 3.960 -0.000 0.000 0.310 234 G C -0.964 173.924 174.900 -0.018 0.000 1.259 234 G CA -0.917 44.164 45.100 -0.032 0.000 1.019 234 G HN 0.559 nan 8.290 nan 0.000 0.496 235 M N 0.730 120.324 119.600 -0.010 0.000 2.300 235 M HA 0.675 5.155 4.480 -0.000 0.000 0.348 235 M C -0.505 175.793 176.300 -0.003 0.000 1.151 235 M CA -0.442 54.856 55.300 -0.003 0.000 1.046 235 M CB 1.216 33.815 32.600 -0.002 0.000 1.647 235 M HN 0.340 nan 8.290 nan 0.000 0.451 236 M N 2.369 121.968 119.600 -0.002 0.000 2.727 236 M HA 0.552 5.032 4.480 -0.000 0.000 0.300 236 M C 0.286 176.574 176.300 -0.020 0.000 1.246 236 M CA -0.787 54.507 55.300 -0.011 0.000 0.835 236 M CB 1.271 33.868 32.600 -0.005 0.000 1.755 236 M HN 0.843 nan 8.290 nan 0.000 0.473 237 G N -0.343 108.434 108.800 -0.038 0.000 2.432 237 G HA2 0.381 4.341 3.960 -0.000 0.000 0.239 237 G HA3 0.381 4.341 3.960 -0.000 0.000 0.239 237 G C 0.870 175.749 174.900 -0.035 0.000 1.291 237 G CA 0.527 45.601 45.100 -0.042 0.000 0.863 237 G HN 1.168 nan 8.290 nan 0.000 0.560 238 G N -0.067 108.716 108.800 -0.027 0.000 2.179 238 G HA2 0.156 4.115 3.960 -0.000 0.000 0.260 238 G HA3 0.156 4.115 3.960 -0.000 0.000 0.260 238 G C 0.533 175.426 174.900 -0.013 0.000 0.977 238 G CA 0.656 45.743 45.100 -0.023 0.000 0.641 238 G HN 1.953 nan 8.290 nan 0.000 0.533 239 A N -0.113 122.703 122.820 -0.007 0.000 2.305 239 A HA 0.842 5.162 4.320 -0.000 0.000 0.322 239 A C 1.271 178.855 177.584 0.001 0.000 1.187 239 A CA 0.904 52.943 52.037 0.003 0.000 0.825 239 A CB 1.219 20.225 19.000 0.011 0.000 1.164 239 A HN 0.696 nan 8.150 nan 0.000 0.498 240 S N -0.157 115.543 115.700 0.001 0.000 2.428 240 S HA 0.095 4.565 4.470 -0.000 0.000 0.230 240 S C 0.862 175.457 174.600 -0.009 0.000 1.014 240 S CA 1.288 59.485 58.200 -0.005 0.000 0.957 240 S CB -0.546 62.649 63.200 -0.009 0.000 0.784 240 S HN 1.360 nan 8.310 nan 0.000 0.499 241 V N -1.313 118.598 119.914 -0.005 0.000 3.181 241 V HA 0.590 4.710 4.120 -0.000 0.000 0.308 241 V C -1.461 174.636 176.094 0.006 0.000 1.214 241 V CA -1.658 60.638 62.300 -0.005 0.000 1.053 241 V CB 1.151 32.962 31.823 -0.019 0.000 1.069 241 V HN -0.138 nan 8.190 nan 0.000 0.441 242 N N 2.208 120.910 118.700 0.004 0.000 2.434 242 N HA 0.375 5.115 4.740 -0.000 0.000 0.268 242 N C 0.654 176.167 175.510 0.004 0.000 1.256 242 N CA 0.474 53.523 53.050 -0.002 0.000 0.914 242 N CB 0.223 38.701 38.487 -0.014 0.000 1.088 242 N HN 0.853 nan 8.380 nan 0.000 0.478 243 R N 0.669 121.180 120.500 0.018 0.000 2.519 243 R HA 0.385 4.725 4.340 -0.000 0.000 0.375 243 R C -0.629 175.749 176.300 0.130 0.000 0.926 243 R CA -0.462 55.680 56.100 0.071 0.000 1.166 243 R CB 0.113 30.498 30.300 0.143 0.000 1.626 243 R HN 0.292 nan 8.270 nan 0.000 0.529 244 A N 2.293 125.144 122.820 0.051 0.000 2.415 244 A HA 0.319 4.638 4.320 -0.000 0.000 0.309 244 A C -0.781 176.841 177.584 0.063 0.000 1.356 244 A CA -0.464 51.634 52.037 0.102 0.000 0.998 244 A CB -0.211 18.826 19.000 0.060 0.000 1.145 244 A HN 0.390 nan 8.150 nan 0.000 0.545 245 H N 3.091 122.198 119.070 0.062 0.000 2.548 245 H HA 0.532 5.088 4.556 -0.000 0.000 0.331 245 H C 0.369 175.733 175.328 0.060 0.000 1.093 245 H CA -0.053 56.032 56.048 0.062 0.000 1.367 245 H CB 1.073 30.879 29.762 0.073 0.000 1.455 245 H HN 0.855 nan 8.280 nan 0.000 0.519 246 R N 1.762 122.344 120.500 0.137 0.000 2.747 246 R HA 0.396 4.736 4.340 -0.000 0.000 0.272 246 R C -3.637 172.691 176.300 0.046 0.000 1.032 246 R CA -2.175 53.981 56.100 0.093 0.000 0.896 246 R CB 0.511 30.846 30.300 0.058 0.000 1.253 246 R HN 0.255 nan 8.270 nan 0.000 0.461 247 P HA 0.064 nan 4.420 nan 0.000 0.269 247 P C -0.494 176.767 177.300 -0.065 0.000 1.215 247 P CA 0.123 63.169 63.100 -0.090 0.000 0.780 247 P CB 0.347 31.902 31.700 -0.241 0.000 0.898 248 T N 2.199 116.713 114.554 -0.066 0.000 2.777 248 T HA 0.156 4.506 4.350 -0.000 0.000 0.273 248 T C 1.446 176.117 174.700 -0.048 0.000 1.016 248 T CA 1.970 64.041 62.100 -0.047 0.000 1.156 248 T CB -0.921 67.919 68.868 -0.046 0.000 1.019 248 T HN 0.874 nan 8.240 nan 0.000 0.503 249 G N 2.471 111.249 108.800 -0.037 0.000 2.176 249 G HA2 0.004 3.964 3.960 -0.000 0.000 0.253 249 G HA3 0.004 3.964 3.960 -0.000 0.000 0.253 249 G C 0.876 175.751 174.900 -0.041 0.000 0.979 249 G CA 0.275 45.353 45.100 -0.037 0.000 0.641 249 G HN 2.090 nan 8.290 nan 0.000 0.530 250 G N -1.093 107.683 108.800 -0.040 0.000 2.165 250 G HA2 0.289 4.249 3.960 -0.000 0.000 0.226 250 G HA3 0.289 4.249 3.960 -0.000 0.000 0.226 250 G C 0.708 175.580 174.900 -0.045 0.000 1.035 250 G CA 0.940 46.016 45.100 -0.039 0.000 0.744 250 G HN 2.242 nan 8.290 nan 0.000 0.501 251 A N -0.198 122.592 122.820 -0.051 0.000 2.327 251 A HA 0.785 5.105 4.320 -0.000 0.000 0.255 251 A C 1.362 178.929 177.584 -0.029 0.000 1.099 251 A CA 0.597 52.601 52.037 -0.055 0.000 0.801 251 A CB 0.265 19.223 19.000 -0.070 0.000 1.062 251 A HN 1.901 nan 8.150 nan 0.000 0.496 252 G N -0.932 107.855 108.800 -0.022 0.000 2.340 252 G HA2 0.332 4.292 3.960 -0.000 0.000 0.245 252 G HA3 0.332 4.292 3.960 -0.000 0.000 0.245 252 G C 0.778 175.713 174.900 0.057 0.000 1.294 252 G CA 0.280 45.388 45.100 0.014 0.000 0.896 252 G HN 1.119 nan 8.290 nan 0.000 0.522 253 V N 3.255 123.216 119.914 0.078 0.000 2.548 253 V HA 0.010 4.130 4.120 -0.000 0.000 0.249 253 V C 2.497 178.668 176.094 0.130 0.000 1.055 253 V CA 2.765 65.136 62.300 0.119 0.000 1.065 253 V CB -0.604 31.288 31.823 0.116 0.000 0.681 253 V HN 0.792 nan 8.190 nan 0.000 0.462 254 G N -0.571 108.291 108.800 0.103 0.000 2.414 254 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 254 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 254 G C 1.776 176.728 174.900 0.087 0.000 1.188 254 G CA 0.900 46.055 45.100 0.093 0.000 0.783 254 G HN 0.678 nan 8.290 nan 0.000 0.537 255 A N -0.132 122.751 122.820 0.105 0.000 1.933 255 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 255 A C 2.096 179.741 177.584 0.101 0.000 1.175 255 A CA 1.910 54.012 52.037 0.108 0.000 0.628 255 A CB -0.850 18.239 19.000 0.149 0.000 0.814 255 A HN 0.588 nan 8.150 nan 0.000 0.444 256 H N -0.368 118.717 119.070 0.025 0.000 2.293 256 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 256 H C 2.078 177.402 175.328 -0.008 0.000 1.082 256 H CA 2.046 58.100 56.048 0.009 0.000 1.308 256 H CB -0.000 29.770 29.762 0.013 0.000 1.375 256 H HN 0.229 nan 8.280 nan 0.000 0.495 257 V N 0.790 120.639 119.914 -0.108 0.000 2.287 257 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 257 V C 2.908 178.908 176.094 -0.157 0.000 1.053 257 V CA 1.541 63.747 62.300 -0.157 0.000 1.027 257 V CB -0.518 31.295 31.823 -0.017 0.000 0.646 257 V HN 0.281 nan 8.190 nan 0.000 0.447 258 V N -0.412 119.447 119.914 -0.091 0.000 2.343 258 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 258 V C 2.434 178.399 176.094 -0.216 0.000 1.051 258 V CA 2.242 64.463 62.300 -0.132 0.000 1.036 258 V CB -0.701 31.094 31.823 -0.048 0.000 0.654 258 V HN 0.572 nan 8.190 nan 0.000 0.451 259 Q N 0.262 119.974 119.800 -0.147 0.000 2.050 259 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 259 Q C 2.083 178.000 176.000 -0.139 0.000 0.980 259 Q CA 2.261 58.000 55.803 -0.108 0.000 0.840 259 Q CB -0.593 28.121 28.738 -0.041 0.000 0.898 259 Q HN 0.447 nan 8.270 nan 0.000 0.424 260 V N 0.462 120.232 119.914 -0.239 0.000 2.287 260 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 260 V C 2.335 178.270 176.094 -0.265 0.000 1.053 260 V CA 1.921 64.066 62.300 -0.259 0.000 1.027 260 V CB -0.642 30.971 31.823 -0.349 0.000 0.646 260 V HN 0.385 nan 8.190 nan 0.000 0.447 261 L N -1.405 119.630 121.223 -0.314 0.000 2.046 261 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 261 L C 2.487 179.052 176.870 -0.508 0.000 1.077 261 L CA 2.105 56.720 54.840 -0.375 0.000 0.747 261 L CB -0.744 41.109 42.059 -0.343 0.000 0.896 261 L HN 0.414 nan 8.230 nan 0.000 0.432 262 Y N 1.246 121.077 120.300 -0.782 0.000 2.128 262 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 262 Y C 2.322 178.068 175.900 -0.255 0.000 1.154 262 Y CA 1.908 59.631 58.100 -0.629 0.000 1.149 262 Y CB -0.278 37.902 38.460 -0.466 0.000 0.976 262 Y HN 0.217 nan 8.280 nan 0.000 0.505 263 D N -0.091 120.194 120.400 -0.192 0.000 2.149 263 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 263 D C 1.780 177.951 176.300 -0.216 0.000 0.990 263 D CA 1.439 55.320 54.000 -0.199 0.000 0.839 263 D CB -0.453 40.293 40.800 -0.091 0.000 0.948 263 D HN 0.514 nan 8.370 nan 0.000 0.460 264 N N 0.304 118.881 118.700 -0.205 0.000 2.270 264 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 264 N C 1.751 177.188 175.510 -0.122 0.000 1.016 264 N CA 0.887 53.838 53.050 -0.164 0.000 0.870 264 N CB 0.117 38.488 38.487 -0.194 0.000 0.979 264 N HN 0.090 nan 8.380 nan 0.000 0.431 265 A N 0.985 123.733 122.820 -0.120 0.000 1.898 265 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 265 A C 2.505 180.026 177.584 -0.105 0.000 1.181 265 A CA 1.070 53.089 52.037 -0.030 0.000 0.620 265 A CB -0.728 18.361 19.000 0.148 0.000 0.819 265 A HN 0.077 nan 8.150 nan 0.000 0.442 266 V N 0.412 120.174 119.914 -0.253 0.000 2.343 266 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 266 V C 2.537 178.551 176.094 -0.133 0.000 1.051 266 V CA 2.374 64.529 62.300 -0.243 0.000 1.036 266 V CB -0.677 30.911 31.823 -0.391 0.000 0.654 266 V HN 0.711 nan 8.190 nan 0.000 0.451 267 K N 0.268 120.594 120.400 -0.123 0.000 2.103 267 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 267 K C 2.064 178.634 176.600 -0.050 0.000 1.048 267 K CA 1.606 57.847 56.287 -0.078 0.000 0.930 267 K CB -0.079 32.374 32.500 -0.078 0.000 0.716 267 K HN 0.378 nan 8.250 nan 0.000 0.444 268 R N 0.137 120.611 120.500 -0.044 0.000 2.317 268 R HA 0.098 4.437 4.340 -0.000 0.000 0.208 268 R C 0.062 176.357 176.300 -0.009 0.000 0.914 268 R CA 0.226 56.316 56.100 -0.017 0.000 1.060 268 R CB -0.238 30.063 30.300 0.000 0.000 1.015 268 R HN 0.369 nan 8.270 nan 0.000 0.498 269 N N 1.240 119.927 118.700 -0.021 0.000 2.740 269 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 269 N C -0.770 174.743 175.510 0.006 0.000 1.062 269 N CA -0.121 52.922 53.050 -0.011 0.000 0.704 269 N CB -0.551 37.933 38.487 -0.005 0.000 0.968 269 N HN 0.249 nan 8.380 nan 0.000 0.547 270 I N 0.848 121.424 120.570 0.012 0.000 2.533 270 I HA -0.032 4.138 4.170 -0.000 0.000 0.284 270 I C 0.858 176.998 176.117 0.038 0.000 1.109 270 I CA -0.084 61.235 61.300 0.033 0.000 1.412 270 I CB 0.468 38.501 38.000 0.055 0.000 1.396 270 I HN 0.131 nan 8.210 nan 0.000 0.543 271 D N 7.429 127.853 120.400 0.041 0.000 2.357 271 D HA 0.097 4.737 4.640 -0.000 0.000 0.265 271 D C -0.843 175.489 176.300 0.053 0.000 1.334 271 D CA -0.153 53.877 54.000 0.049 0.000 0.984 271 D CB 0.391 41.222 40.800 0.051 0.000 1.077 271 D HN 0.161 nan 8.370 nan 0.000 0.514 272 L N 4.697 125.959 121.223 0.065 0.000 2.296 272 L HA 0.469 4.809 4.340 -0.000 0.000 0.286 272 L C -0.683 176.235 176.870 0.080 0.000 1.023 272 L CA -0.442 54.439 54.840 0.067 0.000 0.812 272 L CB 1.142 43.271 42.059 0.117 0.000 1.223 272 L HN 0.202 nan 8.230 nan 0.000 0.421 273 R N 6.247 126.787 120.500 0.067 0.000 2.388 273 R HA 0.543 4.882 4.340 -0.000 0.000 0.314 273 R C -0.779 175.566 176.300 0.075 0.000 0.959 273 R CA -0.874 55.276 56.100 0.084 0.000 0.851 273 R CB 1.517 31.879 30.300 0.104 0.000 1.168 273 R HN 0.529 nan 8.270 nan 0.000 0.472 274 M N 1.536 121.191 119.600 0.091 0.000 2.197 274 M HA 0.163 4.643 4.480 -0.000 0.000 0.305 274 M C 0.725 177.086 176.300 0.102 0.000 1.162 274 M CA -0.264 55.088 55.300 0.086 0.000 1.099 274 M CB 0.150 32.807 32.600 0.094 0.000 1.430 274 M HN 0.586 nan 8.290 nan 0.000 0.481 275 N N 0.042 118.795 118.700 0.089 0.000 2.716 275 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 275 N C -0.959 174.566 175.510 0.027 0.000 1.033 275 N CA 0.748 53.839 53.050 0.069 0.000 0.727 275 N CB -1.466 37.106 38.487 0.142 0.000 0.950 275 N HN 0.652 nan 8.380 nan 0.000 0.541 276 T N 0.606 115.170 114.554 0.016 0.000 2.906 276 T HA 0.296 4.645 4.350 -0.000 0.000 0.302 276 T C 0.215 174.890 174.700 -0.042 0.000 1.002 276 T CA -0.605 61.487 62.100 -0.013 0.000 0.988 276 T CB 2.083 70.968 68.868 0.029 0.000 0.972 276 T HN 0.172 nan 8.240 nan 0.000 0.447 277 R N 1.998 122.451 120.500 -0.077 0.000 2.294 277 R HA 0.606 4.946 4.340 -0.000 0.000 0.319 277 R C 0.494 176.753 176.300 -0.068 0.000 0.984 277 R CA -0.507 55.556 56.100 -0.062 0.000 0.861 277 R CB 0.814 31.075 30.300 -0.066 0.000 1.104 277 R HN 0.758 nan 8.270 nan 0.000 0.451 278 G N 4.549 113.325 108.800 -0.039 0.000 2.361 278 G HA2 0.179 4.139 3.960 -0.000 0.000 0.260 278 G HA3 0.179 4.139 3.960 -0.000 0.000 0.260 278 G C 0.623 175.518 174.900 -0.009 0.000 1.261 278 G CA -0.467 44.617 45.100 -0.025 0.000 0.897 278 G HN 0.560 nan 8.290 nan 0.000 0.499 279 I N 0.889 121.464 120.570 0.008 0.000 3.194 279 I HA 0.243 4.413 4.170 -0.000 0.000 0.271 279 I C 0.874 177.006 176.117 0.025 0.000 1.150 279 I CA 0.836 62.157 61.300 0.035 0.000 1.440 279 I CB -0.195 37.869 38.000 0.106 0.000 1.276 279 I HN 0.486 nan 8.210 nan 0.000 0.457 280 E N 1.180 121.393 120.200 0.022 0.000 2.313 280 E HA 0.328 4.677 4.350 -0.000 0.000 0.280 280 E C -1.415 175.190 176.600 0.008 0.000 0.898 280 E CA -0.217 56.185 56.400 0.005 0.000 0.803 280 E CB 2.764 32.458 29.700 -0.010 0.000 1.286 280 E HN -0.189 nan 8.360 nan 0.000 0.401 281 V N 5.465 125.382 119.914 0.004 0.000 2.572 281 V HA 0.137 4.257 4.120 -0.000 0.000 0.291 281 V C 0.339 176.431 176.094 -0.003 0.000 1.039 281 V CA 0.113 62.421 62.300 0.013 0.000 1.055 281 V CB 0.495 32.323 31.823 0.008 0.000 0.969 281 V HN 0.569 nan 8.190 nan 0.000 0.482 282 L N 6.322 127.549 121.223 0.007 0.000 2.289 282 L HA 0.573 4.913 4.340 -0.000 0.000 0.285 282 L C 0.121 176.987 176.870 -0.006 0.000 1.049 282 L CA -0.409 54.414 54.840 -0.029 0.000 0.804 282 L CB 0.965 42.982 42.059 -0.070 0.000 1.195 282 L HN 0.556 nan 8.230 nan 0.000 0.428 283 K N 1.422 121.807 120.400 -0.025 0.000 2.318 283 K HA 0.364 4.684 4.320 -0.000 0.000 0.249 283 K C -1.043 175.549 176.600 -0.014 0.000 0.942 283 K CA -0.967 55.316 56.287 -0.006 0.000 0.808 283 K CB 2.272 34.766 32.500 -0.010 0.000 1.189 283 K HN 0.599 nan 8.250 nan 0.000 0.428 284 D N -0.312 120.094 120.400 0.009 0.000 2.440 284 D HA -0.054 4.586 4.640 -0.000 0.000 0.269 284 D C 0.465 176.765 176.300 -0.001 0.000 1.249 284 D CA -0.269 53.735 54.000 0.006 0.000 1.055 284 D CB 0.223 41.041 40.800 0.029 0.000 1.104 284 D HN 0.625 nan 8.370 nan 0.000 0.561 285 D N -1.896 118.504 120.400 0.001 0.000 2.350 285 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 285 D C 1.280 177.581 176.300 0.002 0.000 0.968 285 D CA 0.737 54.735 54.000 -0.003 0.000 0.894 285 D CB -0.100 40.699 40.800 -0.002 0.000 0.909 285 D HN 0.293 nan 8.370 nan 0.000 0.520 286 K N -0.691 119.715 120.400 0.009 0.000 2.373 286 K HA 0.215 4.535 4.320 -0.000 0.000 0.202 286 K C 0.914 177.522 176.600 0.014 0.000 1.025 286 K CA 0.355 56.650 56.287 0.013 0.000 1.115 286 K CB 0.482 32.994 32.500 0.020 0.000 0.858 286 K HN 0.242 nan 8.250 nan 0.000 0.525 287 G N 1.842 110.647 108.800 0.010 0.000 2.136 287 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 287 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 287 G C 0.132 175.041 174.900 0.014 0.000 0.989 287 G CA 0.712 45.815 45.100 0.005 0.000 0.682 287 G HN 0.433 nan 8.290 nan 0.000 0.522 288 T N -2.026 112.550 114.554 0.038 0.000 2.928 288 T HA 0.674 5.024 4.350 -0.000 0.000 0.284 288 T C 0.563 175.304 174.700 0.067 0.000 1.008 288 T CA -0.211 61.928 62.100 0.065 0.000 1.057 288 T CB 2.229 71.174 68.868 0.128 0.000 1.018 288 T HN 0.846 nan 8.240 nan 0.000 0.493 289 V N 3.869 123.828 119.914 0.074 0.000 2.599 289 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 289 V C 1.482 177.650 176.094 0.123 0.000 1.034 289 V CA 0.536 62.886 62.300 0.083 0.000 1.115 289 V CB 0.337 32.205 31.823 0.076 0.000 0.934 289 V HN 1.099 nan 8.190 nan 0.000 0.485 290 K N 3.229 123.697 120.400 0.113 0.000 2.440 290 K HA 0.567 4.887 4.320 -0.000 0.000 0.207 290 K C 0.563 177.295 176.600 0.220 0.000 1.112 290 K CA 0.440 56.818 56.287 0.151 0.000 1.036 290 K CB 1.220 33.791 32.500 0.118 0.000 0.935 290 K HN 0.864 nan 8.250 nan 0.000 0.564 291 G N 1.108 110.026 108.800 0.196 0.000 2.344 291 G HA2 0.289 4.249 3.960 -0.000 0.000 0.282 291 G HA3 0.289 4.249 3.960 -0.000 0.000 0.282 291 G C -2.204 172.814 174.900 0.196 0.000 1.281 291 G CA -0.669 44.588 45.100 0.263 0.000 0.877 291 G HN 0.125 nan 8.290 nan 0.000 0.494 292 I N -0.279 120.434 120.570 0.237 0.000 2.692 292 I HA 0.615 4.785 4.170 -0.000 0.000 0.293 292 I C -1.407 174.816 176.117 0.176 0.000 1.200 292 I CA -1.044 60.345 61.300 0.148 0.000 1.036 292 I CB 1.880 39.935 38.000 0.092 0.000 1.258 292 I HN 0.714 nan 8.210 nan 0.000 0.421 293 L N 9.022 130.312 121.223 0.112 0.000 2.290 293 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 293 L C -0.694 176.195 176.870 0.032 0.000 1.078 293 L CA 0.116 55.022 54.840 0.110 0.000 0.815 293 L CB 1.322 43.427 42.059 0.076 0.000 1.162 293 L HN 0.425 nan 8.230 nan 0.000 0.435 294 V N 2.307 122.172 119.914 -0.082 0.000 3.046 294 V HA 0.666 4.786 4.120 -0.000 0.000 0.316 294 V C -0.805 175.147 176.094 -0.238 0.000 1.104 294 V CA -1.014 61.162 62.300 -0.207 0.000 1.006 294 V CB 1.846 33.434 31.823 -0.391 0.000 1.058 294 V HN 0.849 nan 8.190 nan 0.000 0.440 295 K N 1.749 121.981 120.400 -0.280 0.000 2.507 295 K HA 0.638 4.958 4.320 -0.000 0.000 0.253 295 K C -0.011 176.425 176.600 -0.273 0.000 0.969 295 K CA -0.236 55.788 56.287 -0.439 0.000 0.908 295 K CB 1.153 33.279 32.500 -0.624 0.000 1.127 295 K HN 1.247 nan 8.250 nan 0.000 0.437 296 G N 3.421 112.119 108.800 -0.169 0.000 2.370 296 G HA2 0.088 4.047 3.960 -0.000 0.000 0.272 296 G HA3 0.088 4.047 3.960 -0.000 0.000 0.272 296 G C 0.709 175.536 174.900 -0.122 0.000 1.208 296 G CA -0.561 44.514 45.100 -0.042 0.000 0.856 296 G HN 0.874 nan 8.290 nan 0.000 0.500 297 M N 2.508 121.997 119.600 -0.184 0.000 2.149 297 M HA -0.105 4.374 4.480 -0.000 0.000 0.261 297 M C 1.199 177.221 176.300 -0.464 0.000 1.064 297 M CA 1.749 56.809 55.300 -0.400 0.000 1.102 297 M CB -0.038 32.193 32.600 -0.616 0.000 1.369 297 M HN 0.695 nan 8.290 nan 0.000 0.408 298 Y N -0.907 119.405 120.300 0.020 0.000 2.522 298 Y HA 0.168 4.717 4.550 -0.000 0.000 0.277 298 Y C 1.890 177.810 175.900 0.033 0.000 1.104 298 Y CA 0.277 58.398 58.100 0.035 0.000 1.260 298 Y CB 0.164 38.655 38.460 0.051 0.000 1.151 298 Y HN 0.036 nan 8.280 nan 0.000 0.539 299 K N 0.067 120.563 120.400 0.159 0.000 2.353 299 K HA 0.372 4.692 4.320 -0.000 0.000 0.195 299 K C 0.997 177.657 176.600 0.099 0.000 1.031 299 K CA 0.769 57.122 56.287 0.111 0.000 1.079 299 K CB 0.360 32.905 32.500 0.075 0.000 0.857 299 K HN 0.363 nan 8.250 nan 0.000 0.535 300 G N 1.119 109.951 108.800 0.054 0.000 2.632 300 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.224 300 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.224 300 G C -0.919 174.005 174.900 0.040 0.000 1.341 300 G CA -0.713 44.397 45.100 0.017 0.000 0.880 300 G HN 0.090 nan 8.290 nan 0.000 0.566 301 Y N 0.711 121.069 120.300 0.096 0.000 2.425 301 Y HA 0.540 5.090 4.550 0.000 0.000 0.331 301 Y C 0.943 176.971 175.900 0.213 0.000 1.157 301 Y CA 1.387 59.538 58.100 0.084 0.000 1.372 301 Y CB 0.668 39.163 38.460 0.059 0.000 1.253 301 Y HN 0.848 nan 8.280 nan 0.000 0.536 302 Y N 0.947 121.391 120.300 0.241 0.000 2.689 302 Y HA 0.589 5.139 4.550 -0.000 0.000 0.333 302 Y C -1.781 174.302 175.900 0.306 0.000 1.208 302 Y CA -2.454 55.779 58.100 0.221 0.000 1.055 302 Y CB 0.950 39.444 38.460 0.057 0.000 1.304 302 Y HN 0.606 nan 8.280 nan 0.000 0.455 303 W N 1.528 122.988 121.300 0.266 0.000 2.781 303 W HA 0.840 5.500 4.660 -0.000 0.000 0.345 303 W C -2.317 174.352 176.519 0.250 0.000 1.085 303 W CA -1.613 55.820 57.345 0.148 0.000 1.198 303 W CB 1.028 30.546 29.460 0.097 0.000 1.423 303 W HN 0.541 nan 8.180 nan 0.000 0.532 304 V N 3.011 123.083 119.914 0.263 0.000 2.495 304 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 304 V C 0.067 176.255 176.094 0.156 0.000 1.031 304 V CA -1.017 61.343 62.300 0.101 0.000 0.871 304 V CB 1.445 33.360 31.823 0.154 0.000 0.988 304 V HN 0.538 nan 8.190 nan 0.000 0.432 305 K N 3.509 123.880 120.400 -0.048 0.000 2.258 305 K HA 0.751 5.071 4.320 -0.000 0.000 0.284 305 K C -0.458 176.212 176.600 0.117 0.000 1.051 305 K CA -0.054 56.300 56.287 0.112 0.000 0.923 305 K CB 1.009 33.494 32.500 -0.026 0.000 1.046 305 K HN 0.934 nan 8.250 nan 0.000 0.474 306 A N 3.535 126.456 122.820 0.168 0.000 2.604 306 A HA 0.239 4.559 4.320 -0.000 0.000 0.295 306 A C -0.514 177.169 177.584 0.164 0.000 1.067 306 A CA -0.777 51.344 52.037 0.140 0.000 0.683 306 A CB 1.220 20.297 19.000 0.129 0.000 1.281 306 A HN 0.806 nan 8.150 nan 0.000 0.407 307 D N 0.437 120.939 120.400 0.169 0.000 2.183 307 D HA 0.255 4.895 4.640 -0.000 0.000 0.203 307 D C 0.851 177.339 176.300 0.313 0.000 0.969 307 D CA 2.138 56.282 54.000 0.239 0.000 0.842 307 D CB 0.250 41.187 40.800 0.228 0.000 0.957 307 D HN 0.867 nan 8.370 nan 0.000 0.484 308 A N -0.029 122.933 122.820 0.237 0.000 2.515 308 A HA 0.582 4.902 4.320 -0.000 0.000 0.298 308 A C -1.122 176.556 177.584 0.156 0.000 1.059 308 A CA -0.539 51.626 52.037 0.214 0.000 0.698 308 A CB 2.122 21.264 19.000 0.237 0.000 1.289 308 A HN -0.101 nan 8.150 nan 0.000 0.404 309 V N 2.672 122.680 119.914 0.157 0.000 2.531 309 V HA 0.440 4.559 4.120 -0.000 0.000 0.301 309 V C -0.661 175.525 176.094 0.153 0.000 1.034 309 V CA -0.197 62.175 62.300 0.121 0.000 0.865 309 V CB 1.588 33.465 31.823 0.089 0.000 0.995 309 V HN 0.725 nan 8.190 nan 0.000 0.424 310 I N 5.798 126.434 120.570 0.110 0.000 2.328 310 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 310 I C -0.413 175.750 176.117 0.077 0.000 1.012 310 I CA -0.376 60.993 61.300 0.115 0.000 1.195 310 I CB 1.317 39.352 38.000 0.059 0.000 1.350 310 I HN 0.346 nan 8.210 nan 0.000 0.464 311 L N 6.564 127.832 121.223 0.076 0.000 2.315 311 L HA 0.442 4.782 4.340 -0.000 0.000 0.283 311 L C 0.690 177.589 176.870 0.049 0.000 1.089 311 L CA -0.089 54.779 54.840 0.048 0.000 0.833 311 L CB 0.905 42.985 42.059 0.034 0.000 1.170 311 L HN 0.732 nan 8.230 nan 0.000 0.442 312 A N 1.390 124.233 122.820 0.038 0.000 3.129 312 A HA 0.280 4.600 4.320 -0.000 0.000 0.282 312 A C 0.904 178.506 177.584 0.031 0.000 0.948 312 A CA -0.270 51.792 52.037 0.042 0.000 1.027 312 A CB -0.161 18.866 19.000 0.046 0.000 1.123 312 A HN 0.729 nan 8.150 nan 0.000 0.485 313 T N -3.156 111.415 114.554 0.028 0.000 3.107 313 T HA 0.467 4.817 4.350 -0.000 0.000 0.249 313 T C 1.194 175.910 174.700 0.027 0.000 1.096 313 T CA 0.779 62.894 62.100 0.024 0.000 1.012 313 T CB -0.150 68.731 68.868 0.022 0.000 0.977 313 T HN 1.985 nan 8.240 nan 0.000 0.527 314 G N 0.324 109.138 108.800 0.024 0.000 2.693 314 G HA2 0.202 4.162 3.960 -0.000 0.000 0.226 314 G HA3 0.202 4.162 3.960 -0.000 0.000 0.226 314 G C 0.126 175.023 174.900 -0.005 0.000 1.354 314 G CA -0.536 44.567 45.100 0.005 0.000 0.873 314 G HN 0.905 nan 8.290 nan 0.000 0.562 315 G N -1.776 106.988 108.800 -0.060 0.000 2.531 315 G HA2 0.742 4.702 3.960 -0.000 0.000 0.281 315 G HA3 0.742 4.702 3.960 -0.000 0.000 0.281 315 G C 0.340 175.263 174.900 0.039 0.000 1.382 315 G CA 0.304 45.353 45.100 -0.084 0.000 1.045 315 G HN 1.711 nan 8.290 nan 0.000 0.533 316 F N -2.186 117.714 119.950 -0.083 0.000 2.764 316 F HA 0.614 5.141 4.527 -0.000 0.000 0.310 316 F C 1.597 177.374 175.800 -0.037 0.000 1.124 316 F CA -0.216 57.755 58.000 -0.048 0.000 1.252 316 F CB 0.151 39.127 39.000 -0.039 0.000 1.010 316 F HN 0.364 nan 8.300 nan 0.000 0.518 317 A N 0.773 123.441 122.820 -0.254 0.000 2.125 317 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 317 A C 2.194 179.754 177.584 -0.039 0.000 1.156 317 A CA 1.504 53.419 52.037 -0.204 0.000 0.671 317 A CB -0.401 18.481 19.000 -0.197 0.000 0.794 317 A HN 0.344 nan 8.150 nan 0.000 0.459 318 K N 0.634 121.040 120.400 0.011 0.000 2.288 318 K HA -0.047 4.272 4.320 -0.000 0.000 0.201 318 K C 0.595 177.238 176.600 0.071 0.000 1.048 318 K CA 0.597 56.911 56.287 0.045 0.000 0.956 318 K CB -0.181 32.350 32.500 0.052 0.000 0.746 318 K HN 0.374 nan 8.250 nan 0.000 0.461 319 N N 1.417 120.181 118.700 0.107 0.000 2.663 319 N HA -0.017 4.723 4.740 -0.000 0.000 0.250 319 N C 0.051 175.635 175.510 0.123 0.000 1.129 319 N CA 0.122 53.246 53.050 0.122 0.000 0.995 319 N CB -0.331 38.252 38.487 0.159 0.000 1.324 319 N HN 0.250 nan 8.380 nan 0.000 0.512 320 N N 2.185 120.936 118.700 0.086 0.000 2.309 320 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 320 N C 0.707 176.259 175.510 0.071 0.000 1.018 320 N CA 0.897 53.994 53.050 0.078 0.000 0.876 320 N CB 0.379 38.910 38.487 0.074 0.000 0.972 320 N HN 0.592 nan 8.380 nan 0.000 0.434 321 E N 0.464 120.700 120.200 0.060 0.000 2.051 321 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 321 E C 2.130 178.754 176.600 0.040 0.000 0.991 321 E CA 0.868 57.292 56.400 0.040 0.000 0.799 321 E CB -0.049 29.667 29.700 0.026 0.000 0.748 321 E HN 0.296 nan 8.360 nan 0.000 0.449 322 R N 0.670 121.204 120.500 0.056 0.000 2.075 322 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 322 R C 2.341 178.719 176.300 0.130 0.000 1.126 322 R CA 0.927 57.050 56.100 0.038 0.000 0.963 322 R CB -0.137 30.144 30.300 -0.031 0.000 0.858 322 R HN 0.008 nan 8.270 nan 0.000 0.435 323 V N 1.181 121.230 119.914 0.225 0.000 2.252 323 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 323 V C 2.455 178.598 176.094 0.081 0.000 1.056 323 V CA 2.140 64.557 62.300 0.194 0.000 1.022 323 V CB -0.804 31.073 31.823 0.091 0.000 0.641 323 V HN 0.569 nan 8.190 nan 0.000 0.445 324 A N -0.636 122.213 122.820 0.049 0.000 1.972 324 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 324 A C 2.235 179.824 177.584 0.009 0.000 1.169 324 A CA 1.810 53.857 52.037 0.017 0.000 0.635 324 A CB -0.426 18.588 19.000 0.023 0.000 0.810 324 A HN 0.586 nan 8.150 nan 0.000 0.446 325 K N -0.693 119.714 120.400 0.012 0.000 2.211 325 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 325 K C 1.533 178.126 176.600 -0.012 0.000 1.050 325 K CA 1.053 57.336 56.287 -0.006 0.000 0.945 325 K CB -0.185 32.304 32.500 -0.018 0.000 0.732 325 K HN 0.463 nan 8.250 nan 0.000 0.451 326 L N -0.274 120.953 121.223 0.006 0.000 2.357 326 L HA 0.051 4.390 4.340 -0.000 0.000 0.211 326 L C 0.395 177.251 176.870 -0.024 0.000 1.075 326 L CA 0.357 55.194 54.840 -0.004 0.000 0.830 326 L CB 0.462 42.552 42.059 0.051 0.000 0.996 326 L HN 0.035 nan 8.230 nan 0.000 0.467 327 D N -0.987 119.403 120.400 -0.017 0.000 2.363 327 D HA 0.192 4.832 4.640 -0.000 0.000 0.258 327 D C -2.063 174.207 176.300 -0.051 0.000 1.259 327 D CA -1.759 52.215 54.000 -0.043 0.000 0.921 327 D CB 1.462 42.229 40.800 -0.055 0.000 1.201 327 D HN -0.190 nan 8.370 nan 0.000 0.524 328 P HA -0.132 nan 4.420 nan 0.000 0.221 328 P C 1.390 178.665 177.300 -0.041 0.000 1.145 328 P CA 0.889 63.973 63.100 -0.027 0.000 0.795 328 P CB 0.189 31.880 31.700 -0.015 0.000 0.775 329 S N -1.063 114.595 115.700 -0.069 0.000 2.469 329 S HA -0.073 4.397 4.470 -0.000 0.000 0.238 329 S C 1.475 175.922 174.600 -0.256 0.000 0.998 329 S CA 0.863 59.007 58.200 -0.094 0.000 0.957 329 S CB -1.282 61.867 63.200 -0.085 0.000 0.764 329 S HN 0.148 nan 8.310 nan 0.000 0.514 330 L N 0.411 121.440 121.223 -0.323 0.000 2.667 330 L HA 0.344 4.684 4.340 -0.000 0.000 0.232 330 L C 0.905 177.664 176.870 -0.185 0.000 1.138 330 L CA -0.285 54.195 54.840 -0.599 0.000 0.921 330 L CB -0.067 41.714 42.059 -0.463 0.000 1.180 330 L HN 0.184 nan 8.230 nan 0.000 0.487 331 K N 1.138 121.532 120.400 -0.010 0.000 2.451 331 K HA 0.179 4.499 4.320 -0.000 0.000 0.280 331 K C 1.174 177.908 176.600 0.223 0.000 1.020 331 K CA 0.991 57.332 56.287 0.090 0.000 1.008 331 K CB 0.400 32.938 32.500 0.063 0.000 0.917 331 K HN 0.223 nan 8.250 nan 0.000 0.478 332 G N 3.484 112.397 108.800 0.187 0.000 2.179 332 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 332 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 332 G C -0.157 174.866 174.900 0.205 0.000 0.977 332 G CA -0.107 45.092 45.100 0.166 0.000 0.641 332 G HN 0.509 nan 8.290 nan 0.000 0.533 333 F N 1.610 121.561 119.950 0.001 0.000 2.450 333 F HA 0.559 5.086 4.527 -0.000 0.000 0.339 333 F C 1.661 177.458 175.800 -0.005 0.000 1.146 333 F CA -0.917 57.081 58.000 -0.004 0.000 1.267 333 F CB 0.472 39.473 39.000 0.002 0.000 1.178 333 F HN 0.345 nan 8.300 nan 0.000 0.585 334 I N -0.044 120.590 120.570 0.107 0.000 2.945 334 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 334 I C 0.141 176.315 176.117 0.095 0.000 1.093 334 I CA -0.420 60.915 61.300 0.058 0.000 1.336 334 I CB 1.188 39.179 38.000 -0.014 0.000 1.435 334 I HN 0.519 nan 8.210 nan 0.000 0.593 335 S N 0.952 116.685 115.700 0.054 0.000 2.634 335 S HA 0.442 4.912 4.470 -0.000 0.000 0.296 335 S C 0.514 175.134 174.600 0.033 0.000 1.104 335 S CA -0.001 58.235 58.200 0.061 0.000 0.920 335 S CB 1.629 64.862 63.200 0.055 0.000 1.111 335 S HN 0.850 nan 8.310 nan 0.000 0.493 336 T N -0.784 113.810 114.554 0.067 0.000 3.129 336 T HA 0.230 4.580 4.350 -0.000 0.000 0.251 336 T C 0.480 175.210 174.700 0.050 0.000 1.117 336 T CA -0.039 62.095 62.100 0.056 0.000 1.034 336 T CB -0.868 68.097 68.868 0.161 0.000 0.968 336 T HN 0.588 nan 8.240 nan 0.000 0.526 337 N N 2.074 120.797 118.700 0.038 0.000 2.476 337 N HA 0.295 5.035 4.740 -0.000 0.000 0.275 337 N C -0.191 175.332 175.510 0.021 0.000 1.190 337 N CA -0.762 52.304 53.050 0.028 0.000 0.977 337 N CB 0.954 39.448 38.487 0.011 0.000 1.200 337 N HN 0.454 nan 8.380 nan 0.000 0.515 338 Q N 0.861 120.684 119.800 0.039 0.000 2.421 338 Q HA 0.158 4.498 4.340 -0.000 0.000 0.255 338 Q C -2.040 173.992 176.000 0.052 0.000 1.013 338 Q CA -0.794 55.043 55.803 0.056 0.000 0.895 338 Q CB 0.257 29.051 28.738 0.094 0.000 1.271 338 Q HN 0.334 nan 8.270 nan 0.000 0.460 339 P HA -0.086 nan 4.420 nan 0.000 0.223 339 P C 0.607 177.985 177.300 0.130 0.000 1.151 339 P CA 1.533 64.691 63.100 0.095 0.000 0.787 339 P CB 0.027 31.816 31.700 0.149 0.000 0.788 340 G N -0.136 108.745 108.800 0.134 0.000 2.985 340 G HA2 0.188 4.147 3.960 -0.000 0.000 0.209 340 G HA3 0.188 4.147 3.960 -0.000 0.000 0.209 340 G C 0.889 175.839 174.900 0.084 0.000 1.165 340 G CA 0.205 45.374 45.100 0.115 0.000 0.776 340 G HN 0.379 nan 8.290 nan 0.000 0.541 341 A N 1.047 123.911 122.820 0.073 0.000 3.091 341 A HA 0.481 4.800 4.320 -0.000 0.000 0.264 341 A C 1.251 178.885 177.584 0.082 0.000 1.673 341 A CA 0.099 52.171 52.037 0.058 0.000 1.362 341 A CB -0.398 18.618 19.000 0.026 0.000 1.137 341 A HN 0.761 nan 8.150 nan 0.000 0.617 342 V N -2.099 117.873 119.914 0.096 0.000 3.477 342 V HA 0.564 4.684 4.120 -0.000 0.000 0.297 342 V C 1.066 177.234 176.094 0.124 0.000 1.433 342 V CA 0.528 62.896 62.300 0.115 0.000 1.052 342 V CB -0.533 31.336 31.823 0.076 0.000 0.895 342 V HN 1.577 nan 8.190 nan 0.000 0.438 343 G N 1.983 110.856 108.800 0.122 0.000 2.141 343 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.231 343 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.231 343 G C 0.519 175.419 174.900 -0.000 0.000 0.984 343 G CA 0.539 45.683 45.100 0.074 0.000 0.660 343 G HN 0.698 nan 8.290 nan 0.000 0.525 344 D N 0.777 121.184 120.400 0.012 0.000 2.178 344 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 344 D C 2.259 178.556 176.300 -0.005 0.000 0.980 344 D CA 1.772 55.770 54.000 -0.004 0.000 0.842 344 D CB -1.184 39.619 40.800 0.004 0.000 0.948 344 D HN 0.726 nan 8.370 nan 0.000 0.472 345 G N 1.132 109.936 108.800 0.007 0.000 2.442 345 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 345 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 345 G C 1.965 176.862 174.900 -0.004 0.000 1.141 345 G CA 0.808 45.912 45.100 0.006 0.000 0.763 345 G HN 0.328 nan 8.290 nan 0.000 0.554 346 L N 0.372 121.588 121.223 -0.012 0.000 2.083 346 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 346 L C 2.493 179.332 176.870 -0.051 0.000 1.083 346 L CA 1.109 55.928 54.840 -0.036 0.000 0.752 346 L CB -0.341 41.677 42.059 -0.068 0.000 0.899 346 L HN 0.087 nan 8.230 nan 0.000 0.433 347 D N -0.332 120.036 120.400 -0.053 0.000 2.117 347 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 347 D C 2.351 178.630 176.300 -0.035 0.000 0.987 347 D CA 1.076 55.046 54.000 -0.051 0.000 0.829 347 D CB -0.263 40.509 40.800 -0.047 0.000 0.961 347 D HN 0.075 nan 8.370 nan 0.000 0.460 348 V N 1.463 121.363 119.914 -0.023 0.000 2.287 348 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 348 V C 2.532 178.614 176.094 -0.019 0.000 1.053 348 V CA 1.887 64.177 62.300 -0.016 0.000 1.027 348 V CB -0.881 30.939 31.823 -0.006 0.000 0.646 348 V HN 0.194 nan 8.190 nan 0.000 0.447 349 A N -0.520 122.288 122.820 -0.021 0.000 1.877 349 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 349 A C 2.213 179.778 177.584 -0.033 0.000 1.186 349 A CA 1.983 54.005 52.037 -0.025 0.000 0.620 349 A CB -0.511 18.475 19.000 -0.023 0.000 0.822 349 A HN 0.614 nan 8.150 nan 0.000 0.443 350 E N -0.243 119.934 120.200 -0.038 0.000 2.106 350 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 350 E C 1.641 178.218 176.600 -0.038 0.000 0.984 350 E CA 1.031 57.406 56.400 -0.042 0.000 0.806 350 E CB -0.222 29.448 29.700 -0.050 0.000 0.750 350 E HN 0.531 nan 8.360 nan 0.000 0.458 351 N N 0.724 119.403 118.700 -0.035 0.000 2.289 351 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 351 N C 1.345 176.836 175.510 -0.032 0.000 1.016 351 N CA 1.049 54.079 53.050 -0.033 0.000 0.872 351 N CB -0.126 38.343 38.487 -0.031 0.000 0.973 351 N HN 0.099 nan 8.380 nan 0.000 0.433 352 A N -0.543 122.258 122.820 -0.031 0.000 2.251 352 A HA 0.443 4.763 4.320 -0.000 0.000 0.209 352 A C 1.520 179.083 177.584 -0.035 0.000 1.187 352 A CA 0.833 52.852 52.037 -0.031 0.000 0.823 352 A CB -0.200 18.784 19.000 -0.027 0.000 0.846 352 A HN 0.319 nan 8.150 nan 0.000 0.486 353 G N -1.929 106.850 108.800 -0.036 0.000 2.179 353 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.220 353 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.220 353 G C 0.715 175.591 174.900 -0.040 0.000 0.990 353 G CA 0.064 45.142 45.100 -0.037 0.000 0.646 353 G HN 1.390 nan 8.290 nan 0.000 0.517 354 G N 0.511 109.286 108.800 -0.042 0.000 2.441 354 G HA2 0.655 4.615 3.960 -0.000 0.000 0.243 354 G HA3 0.655 4.615 3.960 -0.000 0.000 0.243 354 G C 0.468 175.345 174.900 -0.039 0.000 1.281 354 G CA 0.938 46.011 45.100 -0.044 0.000 0.854 354 G HN 1.513 nan 8.290 nan 0.000 0.560 355 A N 1.813 124.610 122.820 -0.037 0.000 2.302 355 A HA 0.742 5.062 4.320 -0.000 0.000 0.285 355 A C 0.196 177.762 177.584 -0.030 0.000 1.105 355 A CA -0.540 51.477 52.037 -0.033 0.000 0.816 355 A CB 0.678 19.662 19.000 -0.028 0.000 1.067 355 A HN 0.672 nan 8.150 nan 0.000 0.489 356 L N 0.837 122.042 121.223 -0.029 0.000 2.334 356 L HA 0.690 5.030 4.340 -0.000 0.000 0.270 356 L C 0.168 177.032 176.870 -0.009 0.000 1.018 356 L CA -0.794 54.033 54.840 -0.021 0.000 0.811 356 L CB 1.732 43.771 42.059 -0.033 0.000 1.271 356 L HN 0.958 nan 8.230 nan 0.000 0.443 357 K N -1.096 119.309 120.400 0.008 0.000 2.536 357 K HA 0.416 4.736 4.320 -0.000 0.000 0.269 357 K C -1.034 175.605 176.600 0.064 0.000 0.965 357 K CA -0.772 55.530 56.287 0.026 0.000 0.860 357 K CB 1.994 34.508 32.500 0.024 0.000 1.423 357 K HN 0.418 nan 8.250 nan 0.000 0.438 358 D N 0.705 121.160 120.400 0.093 0.000 2.983 358 D HA -0.167 4.473 4.640 -0.000 0.000 0.225 358 D C 0.807 177.191 176.300 0.140 0.000 1.174 358 D CA 1.087 55.207 54.000 0.200 0.000 0.831 358 D CB -0.565 40.410 40.800 0.293 0.000 1.104 358 D HN 0.624 nan 8.370 nan 0.000 0.421 359 M N -0.207 119.426 119.600 0.054 0.000 2.358 359 M HA -0.157 4.322 4.480 -0.000 0.000 0.264 359 M C 2.267 178.597 176.300 0.051 0.000 1.064 359 M CA 1.418 56.773 55.300 0.092 0.000 1.093 359 M CB -0.578 32.044 32.600 0.037 0.000 1.401 359 M HN 0.351 nan 8.290 nan 0.000 0.440 360 Q N -0.117 119.593 119.800 -0.150 0.000 2.436 360 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 360 Q C -0.531 175.310 176.000 -0.265 0.000 0.965 360 Q CA 0.823 56.475 55.803 -0.252 0.000 0.910 360 Q CB -0.616 27.884 28.738 -0.398 0.000 0.980 360 Q HN 0.386 nan 8.270 nan 0.000 0.491 361 Y N 1.234 121.557 120.300 0.039 0.000 2.535 361 Y HA 0.474 5.024 4.550 -0.000 0.000 0.349 361 Y C -0.020 175.881 175.900 0.002 0.000 0.992 361 Y CA -0.863 57.248 58.100 0.019 0.000 1.248 361 Y CB 0.545 39.019 38.460 0.024 0.000 1.124 361 Y HN -0.036 nan 8.280 nan 0.000 0.520 362 I N 2.946 123.575 120.570 0.099 0.000 2.498 362 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 362 I C -0.536 175.588 176.117 0.012 0.000 1.032 362 I CA -0.987 60.312 61.300 -0.001 0.000 1.073 362 I CB 2.169 40.126 38.000 -0.072 0.000 1.251 362 I HN 0.423 nan 8.210 nan 0.000 0.426 363 Q N 4.978 124.794 119.800 0.027 0.000 2.278 363 Q HA 0.681 5.021 4.340 -0.000 0.000 0.257 363 Q C -0.828 175.215 176.000 0.072 0.000 0.928 363 Q CA -0.652 55.184 55.803 0.055 0.000 0.932 363 Q CB 1.711 30.503 28.738 0.090 0.000 1.221 363 Q HN 0.795 nan 8.270 nan 0.000 0.434 364 A N 4.186 127.031 122.820 0.042 0.000 2.301 364 A HA 0.228 4.548 4.320 -0.000 0.000 0.298 364 A C -0.887 176.748 177.584 0.085 0.000 1.185 364 A CA -0.526 51.557 52.037 0.078 0.000 0.830 364 A CB 0.551 19.573 19.000 0.037 0.000 1.112 364 A HN 0.868 nan 8.150 nan 0.000 0.508 365 H N 4.667 123.732 119.070 -0.008 0.000 2.767 365 H HA 0.194 4.750 4.556 -0.000 0.000 0.316 365 H C -1.733 173.550 175.328 -0.075 0.000 1.059 365 H CA -1.586 54.373 56.048 -0.148 0.000 1.461 365 H CB 1.613 31.123 29.762 -0.420 0.000 1.475 365 H HN 0.393 nan 8.280 nan 0.000 0.531 366 P HA -0.058 nan 4.420 nan 0.000 0.223 366 P C 0.225 177.585 177.300 0.099 0.000 1.151 366 P CA 0.790 63.908 63.100 0.030 0.000 0.787 366 P CB 0.248 31.914 31.700 -0.057 0.000 0.788 367 T N -2.142 112.560 114.554 0.247 0.000 3.327 367 T HA 0.532 4.882 4.350 -0.000 0.000 0.373 367 T C -0.368 174.303 174.700 -0.048 0.000 1.589 367 T CA -0.787 61.362 62.100 0.081 0.000 1.497 367 T CB -0.420 68.473 68.868 0.043 0.000 1.032 367 T HN -0.290 nan 8.240 nan 0.000 0.640 368 L N 2.125 123.301 121.223 -0.079 0.000 2.357 368 L HA 0.579 4.919 4.340 -0.000 0.000 0.273 368 L C 0.876 177.664 176.870 -0.136 0.000 1.080 368 L CA -0.264 54.490 54.840 -0.142 0.000 0.803 368 L CB 1.636 43.631 42.059 -0.107 0.000 1.174 368 L HN 0.660 nan 8.230 nan 0.000 0.443 369 S N 1.267 116.879 115.700 -0.146 0.000 2.498 369 S HA 0.109 4.579 4.470 -0.000 0.000 0.281 369 S C 1.323 175.854 174.600 -0.115 0.000 1.265 369 S CA -0.615 57.507 58.200 -0.130 0.000 1.071 369 S CB 0.496 63.634 63.200 -0.103 0.000 0.894 369 S HN 0.408 nan 8.310 nan 0.000 0.491 370 V N 6.418 126.255 119.914 -0.129 0.000 2.343 370 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 370 V C 2.556 178.591 176.094 -0.098 0.000 1.051 370 V CA 2.231 64.457 62.300 -0.124 0.000 1.036 370 V CB -0.662 31.071 31.823 -0.150 0.000 0.654 370 V HN 0.923 nan 8.190 nan 0.000 0.451 371 K N -0.100 120.251 120.400 -0.082 0.000 2.062 371 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 371 K C 1.930 178.489 176.600 -0.069 0.000 1.051 371 K CA 1.539 57.788 56.287 -0.064 0.000 0.941 371 K CB -0.317 32.159 32.500 -0.040 0.000 0.719 371 K HN 0.507 nan 8.250 nan 0.000 0.440 372 G N -1.155 107.609 108.800 -0.061 0.000 2.921 372 G HA2 0.132 4.092 3.960 -0.000 0.000 0.213 372 G HA3 0.132 4.092 3.960 -0.000 0.000 0.213 372 G C 0.736 175.590 174.900 -0.076 0.000 1.143 372 G CA 0.315 45.383 45.100 -0.053 0.000 0.764 372 G HN 0.469 nan 8.290 nan 0.000 0.542 373 G N -0.423 108.324 108.800 -0.088 0.000 2.225 373 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.267 373 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.267 373 G C 0.350 175.188 174.900 -0.104 0.000 1.024 373 G CA 0.825 45.865 45.100 -0.101 0.000 0.784 373 G HN 1.546 nan 8.290 nan 0.000 0.507 374 V N -3.315 116.548 119.914 -0.085 0.000 2.919 374 V HA 0.838 4.958 4.120 -0.000 0.000 0.316 374 V C 0.868 176.898 176.094 -0.107 0.000 1.077 374 V CA -1.001 61.255 62.300 -0.073 0.000 0.977 374 V CB 1.922 33.744 31.823 -0.002 0.000 1.039 374 V HN 0.575 nan 8.190 nan 0.000 0.441 375 M N 3.139 122.656 119.600 -0.137 0.000 2.260 375 M HA 0.285 4.765 4.480 -0.000 0.000 0.348 375 M C -0.897 175.277 176.300 -0.210 0.000 1.342 375 M CA 0.424 55.554 55.300 -0.283 0.000 1.040 375 M CB 0.538 32.944 32.600 -0.323 0.000 1.810 375 M HN 0.690 nan 8.290 nan 0.000 0.453 376 V N 5.423 125.137 119.914 -0.333 0.000 2.347 376 V HA 0.187 4.307 4.120 -0.000 0.000 0.280 376 V C 0.485 176.465 176.094 -0.190 0.000 1.021 376 V CA -0.661 61.362 62.300 -0.461 0.000 0.847 376 V CB 1.228 32.703 31.823 -0.581 0.000 0.990 376 V HN 0.936 nan 8.190 nan 0.000 0.444 377 T N 2.711 117.266 114.554 0.002 0.000 2.946 377 T HA -0.032 4.318 4.350 -0.000 0.000 0.311 377 T C 1.077 175.819 174.700 0.070 0.000 1.063 377 T CA -0.029 62.127 62.100 0.094 0.000 1.139 377 T CB 0.287 69.240 68.868 0.141 0.000 0.994 377 T HN 0.782 nan 8.240 nan 0.000 0.547 378 D N 3.247 123.711 120.400 0.106 0.000 2.265 378 D HA -0.047 4.592 4.640 -0.000 0.000 0.208 378 D C 2.061 178.358 176.300 -0.005 0.000 0.977 378 D CA 1.386 55.395 54.000 0.015 0.000 0.871 378 D CB -0.310 40.466 40.800 -0.039 0.000 0.925 378 D HN 0.691 nan 8.370 nan 0.000 0.485 379 A N 0.046 122.873 122.820 0.013 0.000 2.070 379 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 379 A C 2.358 179.918 177.584 -0.041 0.000 1.159 379 A CA 0.737 52.770 52.037 -0.006 0.000 0.656 379 A CB -0.423 18.581 19.000 0.007 0.000 0.800 379 A HN 0.156 nan 8.150 nan 0.000 0.453 380 V N -0.029 119.851 119.914 -0.056 0.000 2.332 380 V HA -0.298 3.821 4.120 -0.000 0.000 0.248 380 V C 2.638 178.666 176.094 -0.109 0.000 1.055 380 V CA 2.377 64.592 62.300 -0.143 0.000 1.038 380 V CB -0.775 30.938 31.823 -0.184 0.000 0.651 380 V HN 0.564 nan 8.190 nan 0.000 0.450 381 R N 0.082 120.544 120.500 -0.063 0.000 2.073 381 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 381 R C 2.539 178.822 176.300 -0.029 0.000 1.120 381 R CA 1.326 57.399 56.100 -0.045 0.000 0.967 381 R CB -0.891 29.377 30.300 -0.054 0.000 0.862 381 R HN 0.577 nan 8.270 nan 0.000 0.436 382 G N 1.133 109.916 108.800 -0.028 0.000 2.440 382 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 382 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 382 G C 1.089 175.985 174.900 -0.008 0.000 1.154 382 G CA 0.947 46.038 45.100 -0.015 0.000 0.767 382 G HN 0.264 nan 8.290 nan 0.000 0.552 383 N N 0.133 118.820 118.700 -0.023 0.000 2.461 383 N HA 0.263 5.003 4.740 -0.000 0.000 0.188 383 N C 1.473 176.986 175.510 0.006 0.000 1.134 383 N CA 1.048 54.087 53.050 -0.019 0.000 0.878 383 N CB 0.454 38.912 38.487 -0.048 0.000 0.972 383 N HN 0.457 nan 8.380 nan 0.000 0.456 384 G N -1.861 106.952 108.800 0.021 0.000 2.485 384 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.181 384 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.181 384 G C 0.197 175.150 174.900 0.088 0.000 0.999 384 G CA -0.150 44.999 45.100 0.081 0.000 0.721 384 G HN 0.471 nan 8.290 nan 0.000 0.486 385 A N 0.744 123.590 122.820 0.044 0.000 2.466 385 A HA 0.660 4.980 4.320 -0.000 0.000 0.238 385 A C 0.780 178.341 177.584 -0.037 0.000 1.074 385 A CA 0.625 52.710 52.037 0.080 0.000 0.774 385 A CB -0.036 19.038 19.000 0.122 0.000 1.015 385 A HN 1.561 nan 8.150 nan 0.000 0.498 386 I N -1.406 119.106 120.570 -0.096 0.000 3.076 386 I HA 0.752 4.922 4.170 -0.000 0.000 0.313 386 I C -0.807 175.235 176.117 -0.125 0.000 1.053 386 I CA -1.100 60.058 61.300 -0.237 0.000 1.048 386 I CB 1.437 39.150 38.000 -0.477 0.000 1.264 386 I HN 0.460 nan 8.210 nan 0.000 0.498 387 L N 3.533 124.635 121.223 -0.202 0.000 2.329 387 L HA 0.704 5.044 4.340 -0.000 0.000 0.279 387 L C -0.379 176.472 176.870 -0.030 0.000 1.014 387 L CA -0.934 53.843 54.840 -0.107 0.000 0.814 387 L CB 1.880 43.798 42.059 -0.236 0.000 1.257 387 L HN 0.620 nan 8.230 nan 0.000 0.424 388 V N -0.398 119.641 119.914 0.209 0.000 3.001 388 V HA 0.669 4.789 4.120 -0.000 0.000 0.314 388 V C -0.632 175.693 176.094 0.385 0.000 1.099 388 V CA -0.836 61.637 62.300 0.288 0.000 0.989 388 V CB 1.922 33.815 31.823 0.118 0.000 1.040 388 V HN 0.857 nan 8.190 nan 0.000 0.434 389 N N 2.361 121.208 118.700 0.244 0.000 2.476 389 N HA 0.411 5.150 4.740 -0.000 0.000 0.287 389 N C 0.632 176.182 175.510 0.068 0.000 1.262 389 N CA -0.693 52.379 53.050 0.036 0.000 0.980 389 N CB 0.295 38.670 38.487 -0.187 0.000 1.163 389 N HN 0.650 nan 8.380 nan 0.000 0.592 390 R N -0.918 119.607 120.500 0.041 0.000 2.193 390 R HA -0.069 4.270 4.340 -0.000 0.000 0.229 390 R C 0.459 176.745 176.300 -0.024 0.000 1.110 390 R CA 1.166 57.276 56.100 0.017 0.000 0.988 390 R CB -0.217 30.101 30.300 0.030 0.000 0.871 390 R HN 0.641 nan 8.270 nan 0.000 0.458 391 E N -0.674 119.518 120.200 -0.014 0.000 2.511 391 E HA 0.055 4.405 4.350 -0.000 0.000 0.196 391 E C 0.885 177.483 176.600 -0.003 0.000 1.066 391 E CA 0.611 57.006 56.400 -0.010 0.000 0.871 391 E CB 0.395 30.096 29.700 0.000 0.000 0.863 391 E HN 0.449 nan 8.360 nan 0.000 0.520 392 G N 0.833 109.632 108.800 -0.002 0.000 2.147 392 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 392 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 392 G C -0.107 174.815 174.900 0.037 0.000 1.005 392 G CA 0.104 45.200 45.100 -0.006 0.000 0.713 392 G HN 0.048 nan 8.290 nan 0.000 0.515 393 K N -0.046 120.405 120.400 0.086 0.000 2.259 393 K HA 0.516 4.836 4.320 -0.000 0.000 0.249 393 K C 0.724 177.441 176.600 0.195 0.000 0.942 393 K CA -0.964 55.403 56.287 0.133 0.000 0.816 393 K CB 1.654 34.244 32.500 0.151 0.000 1.155 393 K HN 0.275 nan 8.250 nan 0.000 0.428 394 R N 0.785 121.378 120.500 0.155 0.000 2.694 394 R HA 0.119 4.458 4.340 -0.000 0.000 0.268 394 R C 0.605 176.913 176.300 0.013 0.000 1.061 394 R CA 0.380 56.487 56.100 0.012 0.000 1.133 394 R CB 0.153 30.457 30.300 0.005 0.000 1.020 394 R HN 0.734 nan 8.270 nan 0.000 0.475 395 F N -1.853 117.764 119.950 -0.555 0.000 3.021 395 F HA 0.400 4.927 4.527 -0.000 0.000 0.376 395 F C -0.657 174.604 175.800 -0.899 0.000 1.075 395 F CA -0.587 57.085 58.000 -0.546 0.000 1.073 395 F CB 0.575 39.470 39.000 -0.175 0.000 1.243 395 F HN 0.218 nan 8.300 nan 0.000 0.540 396 V N 1.529 120.479 119.914 -1.606 0.000 3.147 396 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 396 V C -1.369 174.291 176.094 -0.723 0.000 1.302 396 V CA -0.946 60.780 62.300 -0.955 0.000 1.015 396 V CB 1.988 33.450 31.823 -0.601 0.000 1.086 396 V HN 0.271 nan 8.190 nan 0.000 0.437 397 N N 2.971 121.507 118.700 -0.275 0.000 2.427 397 N HA 0.099 4.839 4.740 -0.000 0.000 0.269 397 N C 0.669 176.079 175.510 -0.167 0.000 1.235 397 N CA 0.548 53.534 53.050 -0.107 0.000 0.934 397 N CB 1.263 39.759 38.487 0.014 0.000 1.121 397 N HN 0.685 nan 8.380 nan 0.000 0.480 398 E N 2.522 122.614 120.200 -0.180 0.000 2.409 398 E HA -0.068 4.281 4.350 -0.000 0.000 0.198 398 E C 0.848 177.382 176.600 -0.110 0.000 1.024 398 E CA 0.890 57.182 56.400 -0.180 0.000 0.861 398 E CB -0.168 29.425 29.700 -0.179 0.000 0.788 398 E HN 0.841 nan 8.360 nan 0.000 0.521 399 I N -2.939 117.589 120.570 -0.071 0.000 3.762 399 I HA 0.290 4.460 4.170 -0.000 0.000 0.333 399 I C 0.615 176.704 176.117 -0.047 0.000 1.566 399 I CA -0.446 60.822 61.300 -0.053 0.000 1.129 399 I CB 0.475 38.458 38.000 -0.028 0.000 1.218 399 I HN -0.222 nan 8.210 nan 0.000 0.456 400 T N 1.948 116.470 114.554 -0.054 0.000 2.698 400 T HA 0.227 4.576 4.350 -0.000 0.000 0.295 400 T C 0.859 175.528 174.700 -0.052 0.000 1.007 400 T CA 0.423 62.498 62.100 -0.042 0.000 0.980 400 T CB 0.664 69.510 68.868 -0.036 0.000 1.036 400 T HN 0.578 nan 8.240 nan 0.000 0.526 401 T N 0.787 115.314 114.554 -0.044 0.000 2.813 401 T HA 0.300 4.650 4.350 -0.000 0.000 0.297 401 T C 1.449 176.112 174.700 -0.063 0.000 1.036 401 T CA -0.661 61.407 62.100 -0.054 0.000 1.044 401 T CB 0.448 69.290 68.868 -0.044 0.000 0.993 401 T HN 0.613 nan 8.240 nan 0.000 0.535 402 R N 0.375 120.828 120.500 -0.078 0.000 2.096 402 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 402 R C 1.813 178.083 176.300 -0.050 0.000 1.127 402 R CA 1.455 57.500 56.100 -0.092 0.000 0.968 402 R CB -0.362 29.865 30.300 -0.122 0.000 0.861 402 R HN 0.646 nan 8.270 nan 0.000 0.440 403 D N 0.684 121.066 120.400 -0.030 0.000 2.097 403 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 403 D C 1.708 178.009 176.300 0.002 0.000 0.989 403 D CA 1.346 55.341 54.000 -0.008 0.000 0.827 403 D CB 0.006 40.805 40.800 -0.002 0.000 0.966 403 D HN 0.129 nan 8.370 nan 0.000 0.456 404 K N 0.186 120.584 120.400 -0.003 0.000 2.097 404 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 404 K C 2.081 178.688 176.600 0.012 0.000 1.050 404 K CA 0.906 57.198 56.287 0.009 0.000 0.938 404 K CB -0.030 32.474 32.500 0.006 0.000 0.718 404 K HN 0.020 nan 8.250 nan 0.000 0.442 405 A N 1.057 123.870 122.820 -0.012 0.000 1.902 405 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 405 A C 2.211 179.814 177.584 0.032 0.000 1.181 405 A CA 1.953 53.982 52.037 -0.013 0.000 0.623 405 A CB -0.561 18.403 19.000 -0.060 0.000 0.818 405 A HN 0.175 nan 8.150 nan 0.000 0.443 406 S N -0.073 115.642 115.700 0.025 0.000 2.356 406 S HA -0.046 4.424 4.470 -0.000 0.000 0.223 406 S C 2.350 176.995 174.600 0.075 0.000 1.032 406 S CA 1.224 59.459 58.200 0.058 0.000 1.005 406 S CB -0.567 62.669 63.200 0.061 0.000 0.867 406 S HN 0.817 nan 8.310 nan 0.000 0.449 407 A N 1.797 124.654 122.820 0.062 0.000 1.883 407 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 407 A C 2.382 180.008 177.584 0.069 0.000 1.186 407 A CA 1.927 54.002 52.037 0.062 0.000 0.624 407 A CB -1.235 17.794 19.000 0.049 0.000 0.822 407 A HN 0.530 nan 8.150 nan 0.000 0.444 408 A N -0.109 122.772 122.820 0.100 0.000 1.883 408 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 408 A C 2.148 179.822 177.584 0.150 0.000 1.186 408 A CA 1.631 53.773 52.037 0.174 0.000 0.624 408 A CB -0.654 18.499 19.000 0.255 0.000 0.822 408 A HN 0.518 nan 8.150 nan 0.000 0.444 409 I N -0.468 120.205 120.570 0.171 0.000 2.179 409 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 409 I C 2.266 178.340 176.117 -0.071 0.000 1.088 409 I CA 1.179 62.507 61.300 0.047 0.000 1.357 409 I CB -0.346 37.711 38.000 0.095 0.000 1.051 409 I HN 0.268 nan 8.210 nan 0.000 0.409 410 L N 0.503 121.718 121.223 -0.014 0.000 2.265 410 L HA -0.141 4.198 4.340 -0.000 0.000 0.215 410 L C 2.574 179.413 176.870 -0.051 0.000 1.117 410 L CA 0.895 55.719 54.840 -0.026 0.000 0.782 410 L CB -0.543 41.539 42.059 0.039 0.000 0.914 410 L HN 0.231 nan 8.230 nan 0.000 0.441 411 A N -1.454 121.331 122.820 -0.057 0.000 2.167 411 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 411 A C 1.093 178.600 177.584 -0.129 0.000 1.151 411 A CA 0.365 52.363 52.037 -0.066 0.000 0.735 411 A CB -0.090 18.893 19.000 -0.028 0.000 0.802 411 A HN 0.250 nan 8.150 nan 0.000 0.467 412 Q N 0.179 119.847 119.800 -0.221 0.000 2.317 412 Q HA 0.252 4.591 4.340 -0.000 0.000 0.229 412 Q C -0.256 175.641 176.000 -0.172 0.000 0.984 412 Q CA -0.060 55.574 55.803 -0.281 0.000 0.911 412 Q CB -0.096 28.331 28.738 -0.518 0.000 1.217 412 Q HN 0.245 nan 8.270 nan 0.000 0.501 413 T N 1.179 115.649 114.554 -0.140 0.000 2.822 413 T HA 0.243 4.593 4.350 -0.000 0.000 0.288 413 T C 1.110 175.762 174.700 -0.080 0.000 0.991 413 T CA 1.123 63.171 62.100 -0.086 0.000 1.176 413 T CB -0.227 68.604 68.868 -0.061 0.000 0.951 413 T HN 0.792 nan 8.240 nan 0.000 0.526 414 G N 3.516 112.274 108.800 -0.070 0.000 2.176 414 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.253 414 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.253 414 G C 0.450 175.293 174.900 -0.095 0.000 0.979 414 G CA 0.160 45.218 45.100 -0.070 0.000 0.641 414 G HN 0.826 nan 8.290 nan 0.000 0.530 415 K N -1.269 119.067 120.400 -0.107 0.000 3.160 415 K HA -0.196 4.124 4.320 -0.000 0.000 0.280 415 K C 0.527 177.046 176.600 -0.136 0.000 1.154 415 K CA 1.178 57.395 56.287 -0.117 0.000 0.822 415 K CB -2.050 30.383 32.500 -0.111 0.000 1.239 415 K HN 1.831 nan 8.250 nan 0.000 0.489 416 S N -1.737 113.872 115.700 -0.152 0.000 2.638 416 S HA 0.910 5.380 4.470 -0.000 0.000 0.274 416 S C -0.821 173.665 174.600 -0.192 0.000 1.157 416 S CA -0.477 57.615 58.200 -0.180 0.000 0.826 416 S CB 2.766 65.831 63.200 -0.225 0.000 1.139 416 S HN 0.481 nan 8.310 nan 0.000 0.474 417 A N 0.079 122.779 122.820 -0.201 0.000 2.524 417 A HA 0.861 5.181 4.320 -0.000 0.000 0.289 417 A C -2.261 175.197 177.584 -0.210 0.000 1.248 417 A CA -0.824 51.170 52.037 -0.072 0.000 0.712 417 A CB 0.714 19.799 19.000 0.142 0.000 1.312 417 A HN 0.854 nan 8.150 nan 0.000 0.441 418 Y N -0.326 120.011 120.300 0.062 0.000 2.391 418 Y HA 0.537 5.087 4.550 -0.000 0.000 0.341 418 Y C -0.106 175.825 175.900 0.051 0.000 0.965 418 Y CA -0.451 57.671 58.100 0.037 0.000 1.067 418 Y CB 1.733 40.200 38.460 0.011 0.000 1.199 418 Y HN 0.546 nan 8.280 nan 0.000 0.450 419 L N 5.009 126.336 121.223 0.174 0.000 2.410 419 L HA 0.230 4.570 4.340 -0.000 0.000 0.273 419 L C -0.571 176.418 176.870 0.198 0.000 1.152 419 L CA 0.054 55.003 54.840 0.182 0.000 0.855 419 L CB 0.205 42.393 42.059 0.214 0.000 1.129 419 L HN 0.449 nan 8.230 nan 0.000 0.463 420 I N 4.569 125.240 120.570 0.168 0.000 2.465 420 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 420 I C -0.292 175.956 176.117 0.218 0.000 1.014 420 I CA -0.373 60.977 61.300 0.084 0.000 1.093 420 I CB 1.378 39.396 38.000 0.030 0.000 1.267 420 I HN 0.464 nan 8.210 nan 0.000 0.431 421 F N 3.746 123.808 119.950 0.188 0.000 2.745 421 F HA 0.729 5.256 4.527 -0.000 0.000 0.316 421 F C -0.959 175.026 175.800 0.308 0.000 1.155 421 F CA -1.015 57.101 58.000 0.194 0.000 0.937 421 F CB 1.101 40.169 39.000 0.113 0.000 1.361 421 F HN 0.424 nan 8.300 nan 0.000 0.472 422 D N -0.965 119.717 120.400 0.470 0.000 2.650 422 D HA 0.242 4.882 4.640 -0.000 0.000 0.255 422 D C -0.130 176.389 176.300 0.366 0.000 1.135 422 D CA -0.324 53.845 54.000 0.281 0.000 1.099 422 D CB 0.599 41.461 40.800 0.104 0.000 1.273 422 D HN 0.527 nan 8.370 nan 0.000 0.628 423 D N -0.637 119.893 120.400 0.217 0.000 2.219 423 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 423 D C 2.001 178.368 176.300 0.113 0.000 0.970 423 D CA 1.509 55.624 54.000 0.193 0.000 0.851 423 D CB -0.021 40.856 40.800 0.129 0.000 0.943 423 D HN 0.469 nan 8.370 nan 0.000 0.488 424 S N 0.108 115.865 115.700 0.094 0.000 2.368 424 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 424 S C 2.251 176.887 174.600 0.061 0.000 1.030 424 S CA 0.988 59.229 58.200 0.068 0.000 0.999 424 S CB -0.674 62.564 63.200 0.063 0.000 0.844 424 S HN 0.063 nan 8.310 nan 0.000 0.459 425 V N 2.586 122.556 119.914 0.094 0.000 2.295 425 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 425 V C 2.962 179.021 176.094 -0.057 0.000 1.049 425 V CA 2.157 64.474 62.300 0.029 0.000 1.024 425 V CB -0.951 30.909 31.823 0.062 0.000 0.648 425 V HN 0.538 nan 8.190 nan 0.000 0.447 426 R N 0.447 120.943 120.500 -0.006 0.000 2.083 426 R HA -0.225 4.114 4.340 -0.000 0.000 0.237 426 R C 2.354 178.617 176.300 -0.061 0.000 1.137 426 R CA 1.995 58.044 56.100 -0.086 0.000 0.951 426 R CB -0.206 30.056 30.300 -0.063 0.000 0.851 426 R HN 0.447 nan 8.270 nan 0.000 0.434 427 K N 0.070 120.462 120.400 -0.014 0.000 2.283 427 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 427 K C 1.985 178.571 176.600 -0.024 0.000 1.048 427 K CA 1.478 57.758 56.287 -0.011 0.000 0.948 427 K CB 0.037 32.542 32.500 0.009 0.000 0.742 427 K HN 0.281 nan 8.250 nan 0.000 0.458 428 S N 0.114 115.796 115.700 -0.029 0.000 2.522 428 S HA -0.017 4.453 4.470 -0.000 0.000 0.227 428 S C 0.507 175.078 174.600 -0.048 0.000 0.986 428 S CA 0.105 58.286 58.200 -0.032 0.000 0.929 428 S CB 0.126 63.312 63.200 -0.024 0.000 0.769 428 S HN 0.142 nan 8.310 nan 0.000 0.529 429 L N 1.969 123.150 121.223 -0.071 0.000 2.529 429 L HA 0.434 4.774 4.340 -0.000 0.000 0.260 429 L C 0.977 177.793 176.870 -0.090 0.000 0.997 429 L CA 0.156 54.949 54.840 -0.079 0.000 0.885 429 L CB 1.383 43.384 42.059 -0.096 0.000 1.185 429 L HN 0.195 nan 8.230 nan 0.000 0.442 430 S N 1.818 117.472 115.700 -0.076 0.000 2.419 430 S HA -0.197 4.272 4.470 -0.000 0.000 0.233 430 S C 1.831 176.362 174.600 -0.115 0.000 1.016 430 S CA 1.204 59.356 58.200 -0.081 0.000 0.974 430 S CB -0.225 62.937 63.200 -0.063 0.000 0.786 430 S HN 0.621 nan 8.310 nan 0.000 0.492 431 K N 1.896 122.218 120.400 -0.129 0.000 2.173 431 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 431 K C 1.680 178.080 176.600 -0.333 0.000 1.046 431 K CA 1.647 57.804 56.287 -0.216 0.000 0.929 431 K CB -0.915 31.491 32.500 -0.156 0.000 0.720 431 K HN 0.599 nan 8.250 nan 0.000 0.453 432 I N 0.840 121.302 120.570 -0.181 0.000 2.335 432 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 432 I C 1.386 177.440 176.117 -0.103 0.000 1.129 432 I CA 1.389 62.631 61.300 -0.096 0.000 1.402 432 I CB -0.371 37.523 38.000 -0.177 0.000 1.069 432 I HN 0.221 nan 8.210 nan 0.000 0.424 433 D N 0.975 121.303 120.400 -0.120 0.000 2.263 433 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 433 D C 2.077 178.325 176.300 -0.087 0.000 0.971 433 D CA 0.867 54.825 54.000 -0.072 0.000 0.867 433 D CB -0.132 40.639 40.800 -0.048 0.000 0.929 433 D HN 0.300 nan 8.370 nan 0.000 0.492 434 K N 0.355 120.626 120.400 -0.214 0.000 2.057 434 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 434 K C 2.119 178.610 176.600 -0.183 0.000 1.050 434 K CA 0.710 56.855 56.287 -0.237 0.000 0.935 434 K CB -0.686 31.594 32.500 -0.367 0.000 0.715 434 K HN 0.322 nan 8.250 nan 0.000 0.439 435 Y N 1.209 121.517 120.300 0.013 0.000 2.242 435 Y HA -0.033 4.517 4.550 -0.000 0.000 0.291 435 Y C 2.306 178.229 175.900 0.038 0.000 1.137 435 Y CA 0.362 58.479 58.100 0.029 0.000 1.181 435 Y CB -0.814 37.668 38.460 0.037 0.000 0.989 435 Y HN -0.073 nan 8.280 nan 0.000 0.527 436 I N -0.324 120.337 120.570 0.152 0.000 2.179 436 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 436 I C 2.677 178.810 176.117 0.028 0.000 1.088 436 I CA 1.578 62.942 61.300 0.108 0.000 1.357 436 I CB -0.904 37.154 38.000 0.097 0.000 1.051 436 I HN 0.285 nan 8.210 nan 0.000 0.409 437 G N 0.844 109.656 108.800 0.020 0.000 2.442 437 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 437 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 437 G C 1.616 176.494 174.900 -0.036 0.000 1.141 437 G CA 0.424 45.521 45.100 -0.006 0.000 0.763 437 G HN 0.252 nan 8.290 nan 0.000 0.554 438 L N 0.720 121.968 121.223 0.042 0.000 2.362 438 L HA 0.264 4.603 4.340 -0.000 0.000 0.219 438 L C 1.996 178.880 176.870 0.023 0.000 1.134 438 L CA 1.571 56.457 54.840 0.077 0.000 0.807 438 L CB -0.179 41.960 42.059 0.134 0.000 0.927 438 L HN 0.471 nan 8.230 nan 0.000 0.447 439 G N -1.425 107.369 108.800 -0.011 0.000 2.131 439 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.223 439 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.223 439 G C 0.657 175.571 174.900 0.024 0.000 0.990 439 G CA 0.489 45.575 45.100 -0.025 0.000 0.671 439 G HN 0.861 nan 8.290 nan 0.000 0.521 440 V N -3.457 116.496 119.914 0.065 0.000 3.376 440 V HA 0.805 4.925 4.120 -0.000 0.000 0.313 440 V C 0.895 177.050 176.094 0.101 0.000 1.393 440 V CA 0.888 63.228 62.300 0.067 0.000 1.125 440 V CB 0.659 32.514 31.823 0.053 0.000 1.037 440 V HN 1.728 nan 8.190 nan 0.000 0.440 441 A N 1.996 124.897 122.820 0.136 0.000 3.204 441 A HA 0.732 5.052 4.320 -0.000 0.000 0.327 441 A C -2.370 175.325 177.584 0.185 0.000 0.998 441 A CA -1.318 50.832 52.037 0.189 0.000 0.891 441 A CB -0.040 19.128 19.000 0.280 0.000 1.061 441 A HN 0.433 nan 8.150 nan 0.000 0.478 442 P HA 0.185 nan 4.420 nan 0.000 0.268 442 P C 0.021 177.317 177.300 -0.007 0.000 1.208 442 P CA 0.643 63.772 63.100 0.049 0.000 0.777 442 P CB 1.017 32.732 31.700 0.026 0.000 0.875 443 T N -0.364 114.139 114.554 -0.084 0.000 2.903 443 T HA 0.690 5.040 4.350 -0.000 0.000 0.299 443 T C -1.584 173.001 174.700 -0.192 0.000 1.093 443 T CA -0.394 61.542 62.100 -0.273 0.000 1.002 443 T CB 1.159 69.753 68.868 -0.458 0.000 1.127 443 T HN 0.593 nan 8.240 nan 0.000 0.488 444 A N 2.018 124.714 122.820 -0.206 0.000 2.610 444 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 444 A C -0.080 177.472 177.584 -0.053 0.000 1.086 444 A CA -0.295 51.682 52.037 -0.101 0.000 0.677 444 A CB 1.203 20.165 19.000 -0.063 0.000 1.278 444 A HN 0.839 nan 8.150 nan 0.000 0.414 445 D N -0.095 120.296 120.400 -0.015 0.000 2.349 445 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 445 D C 0.581 176.971 176.300 0.150 0.000 1.029 445 D CA 1.043 55.059 54.000 0.028 0.000 0.879 445 D CB 0.030 40.828 40.800 -0.004 0.000 0.906 445 D HN 0.746 nan 8.370 nan 0.000 0.528 446 S N -1.368 114.406 115.700 0.124 0.000 2.588 446 S HA 0.437 4.906 4.470 -0.000 0.000 0.275 446 S C 0.567 175.112 174.600 -0.092 0.000 1.130 446 S CA -0.944 57.297 58.200 0.068 0.000 0.855 446 S CB 1.114 64.317 63.200 0.005 0.000 1.116 446 S HN -0.005 nan 8.310 nan 0.000 0.472 447 L N 1.644 122.677 121.223 -0.317 0.000 2.217 447 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 447 L C 2.395 179.150 176.870 -0.190 0.000 1.107 447 L CA 0.626 55.261 54.840 -0.342 0.000 0.783 447 L CB -0.543 41.239 42.059 -0.462 0.000 0.919 447 L HN 0.663 nan 8.230 nan 0.000 0.442 448 V N 0.057 119.888 119.914 -0.139 0.000 2.343 448 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 448 V C 2.495 178.537 176.094 -0.087 0.000 1.051 448 V CA 1.791 64.032 62.300 -0.099 0.000 1.036 448 V CB -0.456 31.325 31.823 -0.071 0.000 0.654 448 V HN 0.420 nan 8.190 nan 0.000 0.451 449 K N -0.546 119.809 120.400 -0.075 0.000 2.057 449 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 449 K C 2.099 178.652 176.600 -0.078 0.000 1.050 449 K CA 1.345 57.595 56.287 -0.063 0.000 0.935 449 K CB -0.375 32.098 32.500 -0.044 0.000 0.715 449 K HN 0.250 nan 8.250 nan 0.000 0.439 450 L N 0.916 122.081 121.223 -0.096 0.000 2.046 450 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 450 L C 2.127 178.913 176.870 -0.140 0.000 1.077 450 L CA 1.986 56.758 54.840 -0.113 0.000 0.747 450 L CB -1.033 40.952 42.059 -0.124 0.000 0.896 450 L HN 0.206 nan 8.230 nan 0.000 0.432 451 G N -0.921 107.788 108.800 -0.152 0.000 2.418 451 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.217 451 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.217 451 G C 1.686 176.504 174.900 -0.136 0.000 1.158 451 G CA 0.979 45.978 45.100 -0.168 0.000 0.771 451 G HN 0.355 nan 8.290 nan 0.000 0.545 452 K N 0.274 120.613 120.400 -0.101 0.000 2.063 452 K HA 0.038 4.358 4.320 -0.000 0.000 0.208 452 K C 2.547 179.104 176.600 -0.071 0.000 1.048 452 K CA 1.324 57.566 56.287 -0.076 0.000 0.928 452 K CB -0.414 32.051 32.500 -0.059 0.000 0.713 452 K HN 0.354 nan 8.250 nan 0.000 0.442 453 M N 0.253 119.809 119.600 -0.074 0.000 2.108 453 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 453 M C 1.314 177.578 176.300 -0.060 0.000 1.066 453 M CA 1.566 56.831 55.300 -0.059 0.000 1.107 453 M CB -0.033 32.533 32.600 -0.056 0.000 1.356 453 M HN 0.042 nan 8.290 nan 0.000 0.406 454 E N -0.781 119.357 120.200 -0.103 0.000 2.476 454 E HA 0.169 4.519 4.350 -0.000 0.000 0.199 454 E C 1.024 177.546 176.600 -0.130 0.000 1.021 454 E CA 0.622 56.951 56.400 -0.117 0.000 0.907 454 E CB 0.483 30.037 29.700 -0.243 0.000 0.974 454 E HN 0.574 nan 8.360 nan 0.000 0.489 455 G N 1.967 110.693 108.800 -0.123 0.000 2.171 455 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.238 455 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.238 455 G C 0.108 174.921 174.900 -0.144 0.000 1.039 455 G CA 0.182 45.225 45.100 -0.095 0.000 0.759 455 G HN 0.216 nan 8.290 nan 0.000 0.501 456 I N 0.329 120.768 120.570 -0.218 0.000 2.412 456 I HA 0.278 4.448 4.170 -0.000 0.000 0.296 456 I C 0.267 176.301 176.117 -0.137 0.000 0.987 456 I CA -1.063 60.108 61.300 -0.215 0.000 1.180 456 I CB 1.503 39.300 38.000 -0.339 0.000 1.340 456 I HN 0.057 nan 8.210 nan 0.000 0.455 457 D N 4.897 125.239 120.400 -0.095 0.000 2.479 457 D HA -0.035 4.605 4.640 -0.000 0.000 0.257 457 D C 1.171 177.423 176.300 -0.081 0.000 1.230 457 D CA 0.481 54.438 54.000 -0.071 0.000 0.912 457 D CB 1.306 42.077 40.800 -0.047 0.000 1.130 457 D HN 0.756 nan 8.370 nan 0.000 0.515 458 G N 4.430 113.182 108.800 -0.081 0.000 2.402 458 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 458 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 458 G C 1.401 176.254 174.900 -0.079 0.000 1.162 458 G CA 0.747 45.793 45.100 -0.090 0.000 0.777 458 G HN 0.560 nan 8.290 nan 0.000 0.539 459 K N 0.554 120.919 120.400 -0.058 0.000 2.025 459 K HA 0.065 4.385 4.320 -0.000 0.000 0.207 459 K C 2.784 179.359 176.600 -0.041 0.000 1.049 459 K CA 1.239 57.498 56.287 -0.047 0.000 0.933 459 K CB -0.323 32.157 32.500 -0.034 0.000 0.714 459 K HN 0.178 nan 8.250 nan 0.000 0.438 460 A N 1.439 124.238 122.820 -0.036 0.000 1.902 460 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 460 A C 2.052 179.619 177.584 -0.029 0.000 1.181 460 A CA 1.395 53.419 52.037 -0.022 0.000 0.623 460 A CB -0.672 18.320 19.000 -0.014 0.000 0.818 460 A HN 0.400 nan 8.150 nan 0.000 0.443 461 L N -0.107 121.082 121.223 -0.056 0.000 2.042 461 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 461 L C 2.470 179.287 176.870 -0.089 0.000 1.076 461 L CA 2.837 57.631 54.840 -0.077 0.000 0.749 461 L CB -1.194 40.793 42.059 -0.120 0.000 0.893 461 L HN 0.389 nan 8.230 nan 0.000 0.432 462 T N -0.435 114.059 114.554 -0.100 0.000 2.708 462 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 462 T C 1.677 176.346 174.700 -0.052 0.000 1.037 462 T CA 1.839 63.876 62.100 -0.105 0.000 1.146 462 T CB -0.242 68.569 68.868 -0.095 0.000 0.865 462 T HN 0.491 nan 8.240 nan 0.000 0.435 463 E N 0.402 120.586 120.200 -0.028 0.000 2.150 463 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 463 E C 2.410 179.024 176.600 0.023 0.000 0.985 463 E CA 1.148 57.548 56.400 -0.000 0.000 0.814 463 E CB -0.227 29.475 29.700 0.002 0.000 0.752 463 E HN 0.354 nan 8.360 nan 0.000 0.466 464 T N 0.744 115.311 114.554 0.022 0.000 2.746 464 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 464 T C 2.066 176.817 174.700 0.085 0.000 1.039 464 T CA 0.962 63.095 62.100 0.055 0.000 1.142 464 T CB -0.067 68.825 68.868 0.040 0.000 0.866 464 T HN -0.016 nan 8.240 nan 0.000 0.444 465 V N 1.488 121.430 119.914 0.048 0.000 2.453 465 V HA -0.080 4.040 4.120 -0.000 0.000 0.247 465 V C 2.826 178.995 176.094 0.125 0.000 1.048 465 V CA 1.464 63.820 62.300 0.093 0.000 1.049 465 V CB -1.118 30.715 31.823 0.017 0.000 0.672 465 V HN 0.494 nan 8.190 nan 0.000 0.457 466 A N 0.429 123.289 122.820 0.068 0.000 1.883 466 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 466 A C 2.385 180.010 177.584 0.069 0.000 1.186 466 A CA 2.284 54.358 52.037 0.061 0.000 0.624 466 A CB -0.569 18.451 19.000 0.033 0.000 0.822 466 A HN 0.509 nan 8.150 nan 0.000 0.444 467 R N -2.085 118.462 120.500 0.079 0.000 2.073 467 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 467 R C 2.096 178.459 176.300 0.105 0.000 1.134 467 R CA 1.963 58.111 56.100 0.079 0.000 0.952 467 R CB -0.604 29.744 30.300 0.081 0.000 0.850 467 R HN 0.572 nan 8.270 nan 0.000 0.433 468 Y N 1.756 122.081 120.300 0.042 0.000 2.165 468 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 468 Y C 1.741 177.668 175.900 0.045 0.000 1.155 468 Y CA 2.106 60.235 58.100 0.050 0.000 1.164 468 Y CB -0.321 38.174 38.460 0.058 0.000 0.978 468 Y HN 0.204 nan 8.280 nan 0.000 0.513 469 N N -0.528 118.189 118.700 0.027 0.000 2.223 469 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 469 N C 2.147 177.605 175.510 -0.087 0.000 1.016 469 N CA 1.382 54.405 53.050 -0.044 0.000 0.863 469 N CB -0.706 37.820 38.487 0.065 0.000 0.983 469 N HN 0.362 nan 8.380 nan 0.000 0.429 470 S N 0.448 116.119 115.700 -0.050 0.000 2.368 470 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 470 S C 1.914 176.463 174.600 -0.086 0.000 1.030 470 S CA 0.605 58.776 58.200 -0.048 0.000 0.999 470 S CB -0.147 63.042 63.200 -0.018 0.000 0.844 470 S HN 0.220 nan 8.310 nan 0.000 0.459 471 L N 0.895 122.040 121.223 -0.130 0.000 2.093 471 L HA -0.050 4.289 4.340 -0.000 0.000 0.208 471 L C 2.435 179.182 176.870 -0.204 0.000 1.085 471 L CA 0.817 55.566 54.840 -0.151 0.000 0.755 471 L CB -0.677 41.300 42.059 -0.138 0.000 0.904 471 L HN 0.207 nan 8.230 nan 0.000 0.435 472 V N -0.869 118.851 119.914 -0.324 0.000 2.287 472 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 472 V C 2.725 178.744 176.094 -0.126 0.000 1.053 472 V CA 2.120 64.266 62.300 -0.256 0.000 1.027 472 V CB -0.534 31.119 31.823 -0.284 0.000 0.646 472 V HN 0.471 nan 8.190 nan 0.000 0.447 473 S N 0.560 116.200 115.700 -0.099 0.000 2.356 473 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 473 S C 2.247 176.819 174.600 -0.047 0.000 1.032 473 S CA 2.149 60.316 58.200 -0.055 0.000 1.005 473 S CB -0.401 62.776 63.200 -0.039 0.000 0.867 473 S HN 0.817 nan 8.310 nan 0.000 0.449 474 S N -0.303 115.365 115.700 -0.053 0.000 2.453 474 S HA 0.259 4.729 4.470 -0.000 0.000 0.231 474 S C 1.625 176.201 174.600 -0.039 0.000 1.005 474 S CA 1.165 59.341 58.200 -0.040 0.000 0.949 474 S CB -0.544 62.634 63.200 -0.038 0.000 0.774 474 S HN 1.421 nan 8.310 nan 0.000 0.510 475 G N 0.295 109.064 108.800 -0.051 0.000 2.141 475 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.242 475 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.242 475 G C -0.104 174.775 174.900 -0.035 0.000 0.982 475 G CA 0.147 45.222 45.100 -0.041 0.000 0.662 475 G HN 1.387 nan 8.290 nan 0.000 0.527 476 K N -0.637 119.738 120.400 -0.041 0.000 2.565 476 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 476 K C -1.270 175.316 176.600 -0.025 0.000 0.956 476 K CA -0.537 55.735 56.287 -0.025 0.000 0.809 476 K CB 1.867 34.356 32.500 -0.019 0.000 1.267 476 K HN 0.332 nan 8.250 nan 0.000 0.438 477 D N 2.397 122.797 120.400 -0.000 0.000 2.453 477 D HA 0.086 4.725 4.640 -0.000 0.000 0.223 477 D C 1.269 177.575 176.300 0.011 0.000 1.183 477 D CA 0.062 54.080 54.000 0.030 0.000 0.933 477 D CB 0.893 41.754 40.800 0.101 0.000 1.038 477 D HN 0.695 nan 8.370 nan 0.000 0.513 478 T N -0.052 114.491 114.554 -0.018 0.000 3.072 478 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 478 T C 1.050 175.684 174.700 -0.110 0.000 1.127 478 T CA 0.499 62.570 62.100 -0.049 0.000 1.107 478 T CB 0.193 69.034 68.868 -0.046 0.000 0.910 478 T HN 0.131 nan 8.240 nan 0.000 0.513 479 D N 0.710 121.027 120.400 -0.138 0.000 2.149 479 D HA 0.138 4.777 4.640 -0.000 0.000 0.206 479 D C 0.804 176.668 176.300 -0.727 0.000 0.967 479 D CA 0.877 54.633 54.000 -0.405 0.000 0.848 479 D CB -0.077 40.545 40.800 -0.298 0.000 0.998 479 D HN 0.522 nan 8.370 nan 0.000 0.474 480 F N -0.863 119.102 119.950 0.026 0.000 2.798 480 F HA 0.267 4.793 4.527 -0.000 0.000 0.328 480 F C 1.281 177.086 175.800 0.008 0.000 1.098 480 F CA 0.478 58.484 58.000 0.010 0.000 1.172 480 F CB -0.021 38.972 39.000 -0.012 0.000 1.072 480 F HN -0.079 nan 8.300 nan 0.000 0.555 481 E N 1.342 121.611 120.200 0.115 0.000 2.791 481 E HA -0.334 4.016 4.350 -0.000 0.000 0.271 481 E C 0.688 177.337 176.600 0.083 0.000 1.044 481 E CA 0.934 57.379 56.400 0.074 0.000 0.814 481 E CB -2.669 27.060 29.700 0.049 0.000 1.400 481 E HN 0.523 nan 8.360 nan 0.000 0.423 482 R N 0.424 120.993 120.500 0.115 0.000 2.473 482 R HA 0.166 4.506 4.340 -0.000 0.000 0.315 482 R C -1.066 175.273 176.300 0.064 0.000 0.972 482 R CA -0.319 55.835 56.100 0.090 0.000 1.047 482 R CB 0.607 30.985 30.300 0.129 0.000 0.932 482 R HN 0.287 nan 8.270 nan 0.000 0.411 483 P HA -0.019 nan 4.420 nan 0.000 0.245 483 P C -0.755 176.559 177.300 0.023 0.000 1.206 483 P CA 0.580 63.696 63.100 0.026 0.000 0.781 483 P CB 0.256 31.967 31.700 0.017 0.000 0.994 484 N N 0.715 119.435 118.700 0.033 0.000 2.430 484 N HA 0.260 5.000 4.740 -0.000 0.000 0.290 484 N C -1.395 174.146 175.510 0.052 0.000 1.063 484 N CA -0.413 52.655 53.050 0.031 0.000 0.883 484 N CB 1.457 39.958 38.487 0.023 0.000 1.465 484 N HN -0.128 nan 8.380 nan 0.000 0.493 485 L N 5.667 126.913 121.223 0.038 0.000 2.488 485 L HA 0.400 4.740 4.340 -0.000 0.000 0.250 485 L C -1.382 175.507 176.870 0.031 0.000 1.280 485 L CA -1.114 53.752 54.840 0.043 0.000 0.929 485 L CB 1.642 43.683 42.059 -0.029 0.000 1.200 485 L HN 0.435 nan 8.230 nan 0.000 0.495 486 P HA 0.053 nan 4.420 nan 0.000 0.226 486 P C 0.174 177.501 177.300 0.045 0.000 1.161 486 P CA 0.563 63.688 63.100 0.041 0.000 0.804 486 P CB 0.626 32.350 31.700 0.040 0.000 0.829 487 R N -0.637 119.909 120.500 0.076 0.000 2.626 487 R HA 0.652 4.992 4.340 -0.000 0.000 0.274 487 R C -0.932 175.439 176.300 0.118 0.000 1.031 487 R CA -0.753 55.398 56.100 0.084 0.000 0.898 487 R CB 2.326 32.682 30.300 0.094 0.000 1.222 487 R HN -0.067 nan 8.270 nan 0.000 0.455 488 A N 3.326 126.199 122.820 0.088 0.000 2.388 488 A HA 0.360 4.680 4.320 -0.000 0.000 0.257 488 A C 0.075 177.760 177.584 0.170 0.000 1.095 488 A CA -0.360 51.745 52.037 0.113 0.000 0.791 488 A CB 0.206 19.246 19.000 0.066 0.000 1.029 488 A HN 0.647 nan 8.150 nan 0.000 0.489 489 L N 3.171 124.537 121.223 0.238 0.000 2.389 489 L HA 0.272 4.612 4.340 -0.000 0.000 0.265 489 L C 0.806 177.837 176.870 0.268 0.000 1.167 489 L CA 0.081 55.079 54.840 0.264 0.000 1.045 489 L CB -0.786 41.462 42.059 0.316 0.000 1.351 489 L HN 1.016 nan 8.230 nan 0.000 0.419 490 N N 0.360 119.160 118.700 0.166 0.000 2.162 490 N HA 0.048 4.788 4.740 -0.000 0.000 0.232 490 N C -0.203 175.327 175.510 0.034 0.000 1.361 490 N CA -0.449 52.680 53.050 0.132 0.000 0.786 490 N CB 0.838 39.397 38.487 0.121 0.000 1.290 490 N HN 0.435 nan 8.380 nan 0.000 0.505 491 E N 1.232 121.425 120.200 -0.012 0.000 2.158 491 E HA 0.442 4.792 4.350 -0.000 0.000 0.271 491 E C 0.735 177.267 176.600 -0.113 0.000 0.911 491 E CA 0.096 56.475 56.400 -0.035 0.000 0.767 491 E CB 1.375 31.080 29.700 0.009 0.000 1.120 491 E HN 0.357 nan 8.360 nan 0.000 0.405 492 G N 4.656 113.384 108.800 -0.120 0.000 2.550 492 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.277 492 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.277 492 G C -0.064 174.643 174.900 -0.321 0.000 1.190 492 G CA 0.010 45.025 45.100 -0.141 0.000 0.971 492 G HN 0.641 nan 8.290 nan 0.000 0.559 493 N N -0.073 118.455 118.700 -0.287 0.000 2.434 493 N HA 0.627 5.367 4.740 -0.000 0.000 0.266 493 N C -0.624 174.498 175.510 -0.647 0.000 1.223 493 N CA -0.008 52.778 53.050 -0.440 0.000 0.972 493 N CB 0.477 38.752 38.487 -0.352 0.000 1.207 493 N HN 0.460 nan 8.380 nan 0.000 0.525 494 Y N -0.284 119.816 120.300 -0.333 0.000 2.487 494 Y HA 0.466 5.015 4.550 -0.000 0.000 0.337 494 Y C -0.561 174.965 175.900 -0.623 0.000 1.076 494 Y CA -0.586 57.332 58.100 -0.304 0.000 1.115 494 Y CB 1.067 39.421 38.460 -0.177 0.000 1.235 494 Y HN 0.347 nan 8.280 nan 0.000 0.468 495 Y N 0.156 120.297 120.300 -0.265 0.000 2.512 495 Y HA 0.769 5.319 4.550 -0.000 0.000 0.348 495 Y C -0.431 175.187 175.900 -0.469 0.000 0.990 495 Y CA -1.411 56.409 58.100 -0.467 0.000 1.033 495 Y CB 2.107 40.018 38.460 -0.915 0.000 1.259 495 Y HN 0.655 nan 8.280 nan 0.000 0.461 496 A N 3.069 125.831 122.820 -0.097 0.000 2.371 496 A HA 0.890 5.210 4.320 -0.000 0.000 0.311 496 A C -1.389 176.269 177.584 0.123 0.000 1.068 496 A CA -0.660 51.387 52.037 0.016 0.000 0.744 496 A CB 0.801 19.820 19.000 0.032 0.000 1.239 496 A HN 0.703 nan 8.150 nan 0.000 0.435 497 I N 1.564 122.242 120.570 0.180 0.000 2.439 497 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 497 I C 0.090 176.222 176.117 0.025 0.000 1.021 497 I CA -0.311 61.060 61.300 0.120 0.000 1.091 497 I CB 1.953 40.005 38.000 0.087 0.000 1.242 497 I HN 0.816 nan 8.210 nan 0.000 0.439 498 E N 6.358 126.493 120.200 -0.108 0.000 2.324 498 E HA 0.363 4.713 4.350 -0.000 0.000 0.271 498 E C -1.025 175.395 176.600 -0.299 0.000 1.028 498 E CA -0.342 55.762 56.400 -0.492 0.000 0.890 498 E CB 1.058 30.445 29.700 -0.520 0.000 1.004 498 E HN 0.479 nan 8.360 nan 0.000 0.431 499 V N 1.072 120.806 119.914 -0.300 0.000 2.876 499 V HA 0.786 4.906 4.120 -0.000 0.000 0.312 499 V C -0.431 175.572 176.094 -0.150 0.000 1.085 499 V CA -0.678 61.518 62.300 -0.174 0.000 0.945 499 V CB 1.939 33.699 31.823 -0.105 0.000 1.017 499 V HN 0.627 nan 8.190 nan 0.000 0.428 500 T N 3.386 117.874 114.554 -0.110 0.000 2.889 500 T HA 0.681 5.031 4.350 -0.000 0.000 0.315 500 T C -3.115 171.566 174.700 -0.033 0.000 1.291 500 T CA -1.263 60.783 62.100 -0.090 0.000 1.028 500 T CB 2.455 71.238 68.868 -0.142 0.000 1.235 500 T HN 0.739 nan 8.240 nan 0.000 0.491 501 P HA 0.510 nan 4.420 nan 0.000 0.272 501 P C -0.651 176.760 177.300 0.185 0.000 1.223 501 P CA 0.019 63.197 63.100 0.131 0.000 0.784 501 P CB 0.637 32.472 31.700 0.226 0.000 0.923 502 G N 0.027 108.959 108.800 0.219 0.000 2.690 502 G HA2 0.478 4.437 3.960 -0.000 0.000 0.293 502 G HA3 0.478 4.437 3.960 -0.000 0.000 0.293 502 G C -1.220 173.807 174.900 0.211 0.000 1.399 502 G CA -0.630 44.615 45.100 0.242 0.000 0.890 502 G HN 0.317 nan 8.290 nan 0.000 0.485 503 V N 0.655 120.677 119.914 0.181 0.000 2.655 503 V HA 0.246 4.366 4.120 -0.000 0.000 0.300 503 V C 0.890 177.075 176.094 0.152 0.000 1.044 503 V CA 0.580 62.940 62.300 0.101 0.000 1.095 503 V CB 1.114 32.960 31.823 0.038 0.000 0.952 503 V HN 1.005 nan 8.190 nan 0.000 0.485 504 H N 2.311 121.391 119.070 0.017 0.000 2.312 504 H HA 0.316 4.872 4.556 -0.000 0.000 0.215 504 H C 0.106 175.466 175.328 0.054 0.000 0.870 504 H CA 0.680 56.760 56.048 0.053 0.000 0.982 504 H CB 0.604 30.444 29.762 0.129 0.000 1.330 504 H HN 0.786 nan 8.280 nan 0.000 0.399 505 H N -0.207 118.759 119.070 -0.172 0.000 2.954 505 H HA 0.429 4.985 4.556 -0.000 0.000 0.361 505 H C -1.275 173.913 175.328 -0.234 0.000 1.122 505 H CA -0.232 55.654 56.048 -0.270 0.000 1.217 505 H CB 1.366 30.964 29.762 -0.274 0.000 1.776 505 H HN 0.248 nan 8.280 nan 0.000 0.533 506 T N 3.469 117.663 114.554 -0.599 0.000 2.781 506 T HA 0.191 4.541 4.350 -0.000 0.000 0.305 506 T C 1.053 175.625 174.700 -0.213 0.000 1.001 506 T CA -0.824 60.992 62.100 -0.472 0.000 0.950 506 T CB 0.683 68.975 68.868 -0.960 0.000 0.955 506 T HN 0.538 nan 8.240 nan 0.000 0.471 507 M N 2.771 122.409 119.600 0.063 0.000 2.279 507 M HA 0.177 4.657 4.480 -0.000 0.000 0.264 507 M C 1.692 178.082 176.300 0.151 0.000 1.062 507 M CA 0.940 56.355 55.300 0.191 0.000 1.099 507 M CB -0.494 32.231 32.600 0.209 0.000 1.394 507 M HN 0.847 nan 8.290 nan 0.000 0.426 508 G N -1.196 107.695 108.800 0.152 0.000 2.588 508 G HA2 0.563 4.523 3.960 -0.000 0.000 0.281 508 G HA3 0.563 4.523 3.960 -0.000 0.000 0.281 508 G C 0.133 175.110 174.900 0.128 0.000 1.236 508 G CA -0.120 45.071 45.100 0.151 0.000 0.969 508 G HN 0.563 nan 8.290 nan 0.000 0.504 509 G N -2.429 106.426 108.800 0.091 0.000 2.373 509 G HA2 0.369 4.329 3.960 -0.000 0.000 0.250 509 G HA3 0.369 4.329 3.960 -0.000 0.000 0.250 509 G C -0.817 174.092 174.900 0.015 0.000 1.304 509 G CA 0.053 45.191 45.100 0.063 0.000 0.948 509 G HN 1.383 nan 8.290 nan 0.000 0.474 510 V N 1.713 121.626 119.914 -0.002 0.000 2.655 510 V HA 0.478 4.598 4.120 -0.000 0.000 0.300 510 V C 1.032 177.107 176.094 -0.031 0.000 1.044 510 V CA 0.125 62.413 62.300 -0.020 0.000 1.095 510 V CB 1.009 32.818 31.823 -0.022 0.000 0.952 510 V HN 0.740 nan 8.190 nan 0.000 0.485 511 M N 7.980 127.560 119.600 -0.032 0.000 2.194 511 M HA 0.410 4.890 4.480 -0.000 0.000 0.347 511 M C -0.388 175.885 176.300 -0.044 0.000 1.439 511 M CA 0.063 55.341 55.300 -0.036 0.000 1.131 511 M CB 0.179 32.763 32.600 -0.028 0.000 1.733 511 M HN 0.692 nan 8.290 nan 0.000 0.467 512 I N 1.415 121.955 120.570 -0.050 0.000 2.846 512 I HA 0.679 4.849 4.170 -0.000 0.000 0.307 512 I C -0.711 175.398 176.117 -0.013 0.000 1.053 512 I CA -1.090 60.188 61.300 -0.037 0.000 1.050 512 I CB 1.783 39.763 38.000 -0.035 0.000 1.239 512 I HN 0.539 nan 8.210 nan 0.000 0.439 513 D N 1.071 121.477 120.400 0.010 0.000 2.511 513 D HA 0.191 4.831 4.640 -0.000 0.000 0.276 513 D C 1.114 177.472 176.300 0.098 0.000 1.220 513 D CA 0.004 54.027 54.000 0.038 0.000 1.077 513 D CB 0.288 41.102 40.800 0.023 0.000 1.126 513 D HN 0.761 nan 8.370 nan 0.000 0.583 514 T N -3.465 111.148 114.554 0.098 0.000 3.113 514 T HA -0.034 4.316 4.350 -0.000 0.000 0.263 514 T C 1.071 175.838 174.700 0.111 0.000 1.143 514 T CA 0.616 62.789 62.100 0.122 0.000 1.090 514 T CB -0.317 68.592 68.868 0.069 0.000 0.922 514 T HN 0.375 nan 8.240 nan 0.000 0.521 515 K N 0.713 121.183 120.400 0.117 0.000 2.397 515 K HA 0.609 4.929 4.320 -0.000 0.000 0.202 515 K C 1.075 177.807 176.600 0.221 0.000 1.022 515 K CA 0.270 56.640 56.287 0.140 0.000 1.141 515 K CB 0.227 32.806 32.500 0.131 0.000 0.857 515 K HN 0.327 nan 8.250 nan 0.000 0.514 516 A N 1.335 124.292 122.820 0.228 0.000 2.861 516 A HA -0.238 4.082 4.320 -0.000 0.000 0.261 516 A C -0.332 177.363 177.584 0.184 0.000 1.351 516 A CA 1.047 53.240 52.037 0.259 0.000 0.904 516 A CB -1.909 17.290 19.000 0.332 0.000 1.076 516 A HN 0.508 nan 8.150 nan 0.000 0.729 517 E N -0.067 120.149 120.200 0.026 0.000 2.316 517 E HA 0.408 4.758 4.350 -0.000 0.000 0.275 517 E C 0.130 176.627 176.600 -0.171 0.000 1.029 517 E CA -0.428 55.821 56.400 -0.253 0.000 0.871 517 E CB 1.306 30.860 29.700 -0.244 0.000 1.022 517 E HN 0.302 nan 8.360 nan 0.000 0.418 518 V N 4.917 124.700 119.914 -0.219 0.000 2.637 518 V HA 0.075 4.195 4.120 -0.000 0.000 0.296 518 V C 0.300 176.323 176.094 -0.119 0.000 1.046 518 V CA 0.434 62.655 62.300 -0.132 0.000 1.066 518 V CB 0.462 32.215 31.823 -0.118 0.000 0.968 518 V HN 0.658 nan 8.190 nan 0.000 0.483 519 M N 4.521 124.074 119.600 -0.078 0.000 2.598 519 M HA 0.452 4.931 4.480 -0.000 0.000 0.317 519 M C -0.010 176.260 176.300 -0.050 0.000 1.179 519 M CA -0.750 54.512 55.300 -0.062 0.000 0.936 519 M CB 1.920 34.493 32.600 -0.046 0.000 1.713 519 M HN 0.811 nan 8.290 nan 0.000 0.460 520 N N 1.250 119.924 118.700 -0.044 0.000 2.366 520 N HA 0.366 5.106 4.740 -0.000 0.000 0.277 520 N C 0.560 176.053 175.510 -0.029 0.000 1.275 520 N CA -0.217 52.811 53.050 -0.036 0.000 0.964 520 N CB 0.192 38.659 38.487 -0.034 0.000 1.167 520 N HN 0.718 nan 8.380 nan 0.000 0.568 521 A N -0.770 122.035 122.820 -0.026 0.000 2.070 521 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 521 A C 1.706 179.279 177.584 -0.017 0.000 1.159 521 A CA 1.144 53.168 52.037 -0.021 0.000 0.656 521 A CB -0.617 18.371 19.000 -0.021 0.000 0.800 521 A HN 0.559 nan 8.150 nan 0.000 0.453 522 K N -0.688 119.702 120.400 -0.017 0.000 2.458 522 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 522 K C 0.262 176.854 176.600 -0.013 0.000 1.024 522 K CA 0.433 56.712 56.287 -0.014 0.000 1.108 522 K CB -0.552 31.940 32.500 -0.013 0.000 0.846 522 K HN 0.717 nan 8.250 nan 0.000 0.518 523 K N 0.208 120.598 120.400 -0.016 0.000 3.230 523 K HA -0.222 4.098 4.320 -0.000 0.000 0.285 523 K C -0.651 175.938 176.600 -0.019 0.000 1.196 523 K CA 0.597 56.874 56.287 -0.016 0.000 0.838 523 K CB -1.480 31.014 32.500 -0.010 0.000 1.262 523 K HN 0.511 nan 8.250 nan 0.000 0.492 524 Q N 0.663 120.449 119.800 -0.023 0.000 2.256 524 Q HA 0.375 4.715 4.340 -0.000 0.000 0.254 524 Q C 0.114 176.090 176.000 -0.039 0.000 0.916 524 Q CA -0.728 55.060 55.803 -0.025 0.000 0.932 524 Q CB 1.989 30.715 28.738 -0.021 0.000 1.207 524 Q HN -0.018 nan 8.270 nan 0.000 0.426 525 V N 4.015 123.902 119.914 -0.045 0.000 2.599 525 V HA -0.013 4.107 4.120 -0.000 0.000 0.300 525 V C 0.268 176.311 176.094 -0.084 0.000 1.034 525 V CA 0.386 62.639 62.300 -0.077 0.000 1.115 525 V CB 0.191 31.966 31.823 -0.080 0.000 0.934 525 V HN 0.634 nan 8.190 nan 0.000 0.485 526 I N 7.808 128.305 120.570 -0.121 0.000 2.291 526 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 526 I C -2.156 173.858 176.117 -0.172 0.000 1.064 526 I CA -1.752 59.479 61.300 -0.115 0.000 1.269 526 I CB 1.003 38.938 38.000 -0.107 0.000 1.418 526 I HN 0.453 nan 8.210 nan 0.000 0.485 527 P HA 0.079 nan 4.420 nan 0.000 0.263 527 P C 0.898 178.050 177.300 -0.246 0.000 1.195 527 P CA 0.552 63.571 63.100 -0.136 0.000 0.762 527 P CB 0.720 32.473 31.700 0.089 0.000 0.799 528 G N 1.954 110.334 108.800 -0.700 0.000 2.195 528 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 528 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 528 G C -0.340 174.411 174.900 -0.249 0.000 0.984 528 G CA -0.274 44.500 45.100 -0.542 0.000 0.633 528 G HN 0.566 nan 8.290 nan 0.000 0.525 529 L N 1.203 122.188 121.223 -0.395 0.000 2.296 529 L HA 0.844 5.184 4.340 -0.000 0.000 0.286 529 L C -0.618 175.976 176.870 -0.460 0.000 1.023 529 L CA -1.682 53.009 54.840 -0.248 0.000 0.812 529 L CB 0.675 42.640 42.059 -0.157 0.000 1.223 529 L HN 0.136 nan 8.230 nan 0.000 0.421 530 Y N 2.576 122.840 120.300 -0.061 0.000 2.570 530 Y HA 0.829 5.379 4.550 -0.000 0.000 0.345 530 Y C 0.568 176.460 175.900 -0.014 0.000 1.014 530 Y CA -0.764 57.315 58.100 -0.036 0.000 1.063 530 Y CB 2.450 40.896 38.460 -0.024 0.000 1.272 530 Y HN 0.632 nan 8.280 nan 0.000 0.477 531 G N 0.116 109.006 108.800 0.150 0.000 2.638 531 G HA2 0.735 4.695 3.960 -0.000 0.000 0.302 531 G HA3 0.735 4.695 3.960 -0.000 0.000 0.302 531 G C -1.924 173.032 174.900 0.093 0.000 1.365 531 G CA -0.836 44.316 45.100 0.086 0.000 0.987 531 G HN 0.809 nan 8.290 nan 0.000 0.495 532 A N 0.606 123.474 122.820 0.080 0.000 2.459 532 A HA 1.056 5.376 4.320 -0.000 0.000 0.296 532 A C 0.413 178.041 177.584 0.075 0.000 1.039 532 A CA 0.445 52.542 52.037 0.100 0.000 0.698 532 A CB 1.333 20.430 19.000 0.161 0.000 1.261 532 A HN 2.704 nan 8.150 nan 0.000 0.405 533 G N 0.968 109.801 108.800 0.055 0.000 2.482 533 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.214 533 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.214 533 G C 0.692 175.623 174.900 0.050 0.000 1.271 533 G CA 0.538 45.688 45.100 0.083 0.000 0.944 533 G HN 1.199 nan 8.290 nan 0.000 0.568 534 E N -0.649 119.587 120.200 0.059 0.000 2.265 534 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 534 E C 2.469 179.050 176.600 -0.030 0.000 0.996 534 E CA 1.451 57.847 56.400 -0.006 0.000 0.832 534 E CB -0.093 29.532 29.700 -0.125 0.000 0.756 534 E HN 0.660 nan 8.360 nan 0.000 0.491 535 V N 1.164 121.079 119.914 0.001 0.000 2.867 535 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 535 V C 1.131 177.229 176.094 0.007 0.000 1.099 535 V CA 1.652 63.961 62.300 0.016 0.000 1.122 535 V CB -0.487 31.349 31.823 0.022 0.000 0.708 535 V HN 0.464 nan 8.190 nan 0.000 0.490 536 T N -1.575 112.966 114.554 -0.021 0.000 2.918 536 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 536 T C 0.096 174.774 174.700 -0.036 0.000 1.001 536 T CA -0.007 62.060 62.100 -0.055 0.000 1.041 536 T CB 1.590 70.369 68.868 -0.148 0.000 1.028 536 T HN 0.410 nan 8.240 nan 0.000 0.511 537 G N -1.686 107.089 108.800 -0.041 0.000 2.473 537 G HA2 0.603 4.563 3.960 -0.000 0.000 0.321 537 G HA3 0.603 4.563 3.960 -0.000 0.000 0.321 537 G C 0.676 175.536 174.900 -0.066 0.000 1.200 537 G CA -0.465 44.626 45.100 -0.015 0.000 0.963 537 G HN 1.782 nan 8.290 nan 0.000 0.483 538 G N -1.153 107.613 108.800 -0.056 0.000 2.259 538 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 538 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 538 G C 1.241 176.045 174.900 -0.159 0.000 1.001 538 G CA 0.719 45.768 45.100 -0.085 0.000 0.627 538 G HN 1.157 nan 8.290 nan 0.000 0.501 539 V N 1.002 120.750 119.914 -0.277 0.000 2.407 539 V HA 0.024 4.144 4.120 -0.000 0.000 0.245 539 V C 2.001 177.789 176.094 -0.509 0.000 1.041 539 V CA 2.116 64.135 62.300 -0.468 0.000 1.040 539 V CB -0.423 30.941 31.823 -0.765 0.000 0.671 539 V HN 0.566 nan 8.190 nan 0.000 0.455 540 H N -0.656 118.375 119.070 -0.065 0.000 2.652 540 H HA 0.382 4.938 4.556 -0.000 0.000 0.274 540 H C 1.578 176.840 175.328 -0.111 0.000 1.021 540 H CA 0.599 56.602 56.048 -0.074 0.000 1.187 540 H CB 0.288 30.023 29.762 -0.046 0.000 1.505 540 H HN 0.446 nan 8.280 nan 0.000 0.530 541 G N 1.496 110.259 108.800 -0.062 0.000 2.614 541 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.303 541 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.303 541 G C 1.342 176.051 174.900 -0.319 0.000 1.270 541 G CA 1.276 46.274 45.100 -0.171 0.000 0.988 541 G HN 0.511 nan 8.290 nan 0.000 0.551 542 A N -0.018 122.486 122.820 -0.527 0.000 2.167 542 A HA 0.445 4.765 4.320 -0.000 0.000 0.214 542 A C 1.000 178.427 177.584 -0.261 0.000 1.151 542 A CA 2.006 53.579 52.037 -0.773 0.000 0.735 542 A CB -0.285 18.245 19.000 -0.784 0.000 0.802 542 A HN 1.793 nan 8.150 nan 0.000 0.467 543 N N -1.303 117.310 118.700 -0.145 0.000 2.718 543 N HA 0.208 4.948 4.740 -0.000 0.000 0.260 543 N C -1.085 174.388 175.510 -0.061 0.000 1.089 543 N CA -0.440 52.567 53.050 -0.071 0.000 1.021 543 N CB 0.963 39.407 38.487 -0.071 0.000 1.618 543 N HN 0.223 nan 8.380 nan 0.000 0.554 544 R N 3.773 124.220 120.500 -0.089 0.000 2.357 544 R HA 0.457 4.796 4.340 -0.000 0.000 0.296 544 R C -0.448 175.754 176.300 -0.163 0.000 1.052 544 R CA -0.479 55.510 56.100 -0.185 0.000 0.988 544 R CB 0.567 30.572 30.300 -0.492 0.000 1.025 544 R HN 0.561 nan 8.270 nan 0.000 0.469 545 L N 3.209 124.360 121.223 -0.122 0.000 2.397 545 L HA 0.235 4.575 4.340 -0.000 0.000 0.271 545 L C 1.106 177.913 176.870 -0.106 0.000 1.148 545 L CA -0.331 54.456 54.840 -0.088 0.000 0.825 545 L CB 1.002 43.038 42.059 -0.040 0.000 1.117 545 L HN 0.831 nan 8.230 nan 0.000 0.456 546 G N 1.095 109.848 108.800 -0.079 0.000 2.321 546 G HA2 0.316 4.276 3.960 -0.000 0.000 0.237 546 G HA3 0.316 4.276 3.960 -0.000 0.000 0.237 546 G C 0.982 175.873 174.900 -0.016 0.000 1.282 546 G CA 0.419 45.490 45.100 -0.049 0.000 0.886 546 G HN 1.073 nan 8.290 nan 0.000 0.528 547 G N 2.250 111.052 108.800 0.004 0.000 2.253 547 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 547 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 547 G C 1.220 176.144 174.900 0.040 0.000 0.998 547 G CA 0.658 45.782 45.100 0.040 0.000 0.621 547 G HN 0.678 nan 8.290 nan 0.000 0.524 548 N N 0.718 119.411 118.700 -0.011 0.000 2.446 548 N HA 0.345 5.085 4.740 -0.000 0.000 0.179 548 N C 2.347 177.877 175.510 0.033 0.000 1.054 548 N CA 1.497 54.567 53.050 0.034 0.000 0.905 548 N CB -0.272 38.244 38.487 0.049 0.000 0.973 548 N HN 0.702 nan 8.380 nan 0.000 0.448 549 A N 0.833 123.597 122.820 -0.092 0.000 1.897 549 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 549 A C 1.919 179.567 177.584 0.106 0.000 1.181 549 A CA 0.720 52.744 52.037 -0.022 0.000 0.620 549 A CB -0.296 18.646 19.000 -0.097 0.000 0.821 549 A HN 0.092 nan 8.150 nan 0.000 0.443 550 I N -0.058 120.568 120.570 0.094 0.000 2.286 550 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 550 I C 2.669 178.872 176.117 0.144 0.000 1.115 550 I CA 1.704 63.077 61.300 0.121 0.000 1.392 550 I CB -1.454 36.611 38.000 0.109 0.000 1.065 550 I HN 0.360 nan 8.210 nan 0.000 0.418 551 S N 0.746 116.530 115.700 0.140 0.000 2.353 551 S HA -0.260 4.209 4.470 -0.000 0.000 0.222 551 S C 1.918 176.639 174.600 0.201 0.000 1.035 551 S CA 2.108 60.400 58.200 0.153 0.000 1.025 551 S CB -0.287 62.999 63.200 0.143 0.000 0.902 551 S HN 0.516 nan 8.310 nan 0.000 0.440 552 D N 1.544 122.102 120.400 0.263 0.000 2.106 552 D HA -0.158 4.481 4.640 -0.000 0.000 0.191 552 D C 2.015 178.530 176.300 0.359 0.000 0.997 552 D CA 2.015 56.241 54.000 0.376 0.000 0.834 552 D CB -0.669 40.368 40.800 0.395 0.000 0.956 552 D HN 0.668 nan 8.370 nan 0.000 0.448 553 I N -1.818 118.909 120.570 0.261 0.000 2.315 553 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 553 I C 1.943 178.200 176.117 0.233 0.000 1.117 553 I CA 0.772 62.212 61.300 0.234 0.000 1.404 553 I CB -0.361 37.752 38.000 0.188 0.000 1.071 553 I HN -0.068 nan 8.210 nan 0.000 0.419 554 I N 1.817 122.520 120.570 0.221 0.000 2.233 554 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 554 I C 2.689 178.897 176.117 0.152 0.000 1.093 554 I CA 1.553 62.997 61.300 0.240 0.000 1.380 554 I CB -1.851 36.303 38.000 0.256 0.000 1.067 554 I HN 0.276 nan 8.210 nan 0.000 0.413 555 T N 1.350 115.966 114.554 0.103 0.000 2.652 555 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 555 T C 1.835 176.446 174.700 -0.148 0.000 1.039 555 T CA 1.712 63.779 62.100 -0.055 0.000 1.153 555 T CB -0.377 68.421 68.868 -0.116 0.000 0.863 555 T HN 0.095 nan 8.240 nan 0.000 0.428 556 F N 1.077 121.038 119.950 0.018 0.000 2.206 556 F HA 0.157 4.683 4.527 -0.000 0.000 0.298 556 F C 2.610 178.422 175.800 0.021 0.000 1.090 556 F CA 0.696 58.700 58.000 0.007 0.000 1.323 556 F CB -0.923 38.086 39.000 0.015 0.000 1.028 556 F HN 0.215 nan 8.300 nan 0.000 0.492 557 G N -0.099 108.825 108.800 0.207 0.000 2.459 557 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 557 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 557 G C 1.794 176.731 174.900 0.061 0.000 1.183 557 G CA 0.899 46.087 45.100 0.146 0.000 0.776 557 G HN 0.231 nan 8.290 nan 0.000 0.552 558 R N 0.288 120.773 120.500 -0.024 0.000 2.073 558 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 558 R C 2.709 178.899 176.300 -0.183 0.000 1.134 558 R CA 1.794 57.756 56.100 -0.229 0.000 0.952 558 R CB -0.421 29.503 30.300 -0.627 0.000 0.850 558 R HN 0.446 nan 8.270 nan 0.000 0.433 559 L N -0.635 120.506 121.223 -0.138 0.000 2.093 559 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 559 L C 2.328 179.162 176.870 -0.060 0.000 1.085 559 L CA 2.035 56.816 54.840 -0.097 0.000 0.755 559 L CB -0.889 41.107 42.059 -0.105 0.000 0.904 559 L HN 0.083 nan 8.230 nan 0.000 0.435 560 A N 0.693 123.502 122.820 -0.018 0.000 1.908 560 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 560 A C 2.381 179.834 177.584 -0.218 0.000 1.181 560 A CA 1.714 53.708 52.037 -0.071 0.000 0.627 560 A CB -1.692 17.333 19.000 0.041 0.000 0.818 560 A HN 0.577 nan 8.150 nan 0.000 0.445 561 G N -0.553 108.176 108.800 -0.118 0.000 2.418 561 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 561 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 561 G C 1.431 176.262 174.900 -0.115 0.000 1.158 561 G CA 0.973 46.011 45.100 -0.104 0.000 0.771 561 G HN 0.662 nan 8.290 nan 0.000 0.545 562 E N 0.239 120.375 120.200 -0.106 0.000 2.047 562 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 562 E C 2.498 179.051 176.600 -0.078 0.000 0.987 562 E CA 0.890 57.241 56.400 -0.081 0.000 0.799 562 E CB -0.029 29.619 29.700 -0.085 0.000 0.752 562 E HN 0.316 nan 8.360 nan 0.000 0.449 563 E N 0.598 120.731 120.200 -0.111 0.000 2.072 563 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 563 E C 2.105 178.611 176.600 -0.155 0.000 0.985 563 E CA 0.991 57.348 56.400 -0.072 0.000 0.801 563 E CB -0.215 29.491 29.700 0.011 0.000 0.750 563 E HN 0.225 nan 8.360 nan 0.000 0.452 564 A N 1.589 124.116 122.820 -0.488 0.000 1.902 564 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 564 A C 2.436 179.998 177.584 -0.036 0.000 1.181 564 A CA 2.058 53.838 52.037 -0.428 0.000 0.623 564 A CB -0.571 18.087 19.000 -0.570 0.000 0.818 564 A HN 0.269 nan 8.150 nan 0.000 0.443 565 A N -0.092 122.700 122.820 -0.046 0.000 1.877 565 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 565 A C 2.116 179.729 177.584 0.048 0.000 1.186 565 A CA 1.897 53.942 52.037 0.014 0.000 0.620 565 A CB -0.474 18.525 19.000 -0.002 0.000 0.822 565 A HN 0.548 nan 8.150 nan 0.000 0.443 566 K N -1.759 118.670 120.400 0.050 0.000 2.063 566 K HA -0.182 4.137 4.320 -0.000 0.000 0.208 566 K C 1.998 178.665 176.600 0.111 0.000 1.048 566 K CA 1.781 58.109 56.287 0.067 0.000 0.928 566 K CB -0.421 32.119 32.500 0.066 0.000 0.713 566 K HN 0.631 nan 8.250 nan 0.000 0.442 567 Y N 1.888 122.218 120.300 0.050 0.000 2.145 567 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 567 Y C 1.597 177.538 175.900 0.069 0.000 1.145 567 Y CA 1.253 59.406 58.100 0.089 0.000 1.148 567 Y CB -0.202 38.369 38.460 0.184 0.000 0.981 567 Y HN -0.035 nan 8.280 nan 0.000 0.507 568 S N 0.000 115.795 115.700 0.158 0.000 2.498 568 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 568 S CA 0.000 58.236 58.200 0.061 0.000 1.107 568 S CB 0.000 63.274 63.200 0.124 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517