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 3k9d_1_B DATA FIRST_RESID 3 DATA SEQUENCE LEDKDLRSIQ EVRNLIESAN KAQKELAAMS QQQIDTIVKA IADAGYGARE DATA SEQUENCE KLAKMAHEET GFGIWQDKVI KNVFASKHVY NYIKDMKTIG MLKEDNEKKV DATA SEQUENCE MEVAVPLGVV AGLIPSTNPT STVIYKTLIS IKAGNSIVFS PHPNALKAIL DATA SEQUENCE ETVRIISEAA EKAGCPKGAI SCMTVPTIQG TDQLMKHKDT AVILATGGSA DATA SEQUENCE MVKAAYSSGT PAIGVGPGNG PAFIERSANI PRAVKHILDS KTFDNGTICA DATA SEQUENCE SEQSVVVERV NKEAVIAEFR KQGAHFLSDA EAVQLGKFIL RPNGSMNPAI DATA SEQUENCE VGKSVQHIAN LAGLTVPADA RVLIAEETKV GAKIPYSREK LAPILAFYTA DATA SEQUENCE ETWQEACELS MDILYHEGAG HTLIIHSEDK EIIREFALKK PVSRLLVNTP DATA SEQUENCE GALGGIGATT NLVPALTLGC GAVGGSSSSD NIGPENLFNI RRIATGVLEL DATA SEQUENCE EDIR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.872 176.870 0.003 0.000 1.165 3 L CA 0.000 54.842 54.840 0.004 0.000 0.813 3 L CB 0.000 42.062 42.059 0.005 0.000 0.961 4 E N -0.643 119.559 120.200 0.003 0.000 2.489 4 E HA 0.125 4.471 4.350 -0.007 0.000 0.208 4 E C -0.544 176.058 176.600 0.003 0.000 0.814 4 E CA -0.513 55.889 56.400 0.003 0.000 1.348 4 E CB 0.849 30.550 29.700 0.002 0.000 1.334 4 E HN 0.449 nan 8.360 nan 0.000 0.672 5 D N 2.828 123.230 120.400 0.003 0.000 2.424 5 D HA 0.014 4.649 4.640 -0.007 0.000 0.244 5 D C 0.766 177.068 176.300 0.003 0.000 1.134 5 D CA 0.200 54.202 54.000 0.003 0.000 0.881 5 D CB 1.696 42.498 40.800 0.004 0.000 1.191 5 D HN 0.046 nan 8.370 nan 0.000 0.445 6 K N 1.910 122.311 120.400 0.003 0.000 2.044 6 K HA -0.221 4.095 4.320 -0.007 0.000 0.210 6 K C 1.240 177.842 176.600 0.003 0.000 1.049 6 K CA 1.702 57.990 56.287 0.003 0.000 0.927 6 K CB 0.130 32.631 32.500 0.001 0.000 0.713 6 K HN 0.504 nan 8.250 nan 0.000 0.443 7 D N 0.640 121.042 120.400 0.004 0.000 2.144 7 D HA -0.201 4.435 4.640 -0.007 0.000 0.200 7 D C 2.089 178.393 176.300 0.007 0.000 0.978 7 D CA 1.175 55.178 54.000 0.005 0.000 0.833 7 D CB -0.536 40.267 40.800 0.005 0.000 0.961 7 D HN 0.339 nan 8.370 nan 0.000 0.470 8 L N -0.266 120.961 121.223 0.007 0.000 2.072 8 L HA 0.035 4.371 4.340 -0.007 0.000 0.205 8 L C 2.945 179.820 176.870 0.008 0.000 1.079 8 L CA 0.775 55.620 54.840 0.008 0.000 0.752 8 L CB -0.363 41.701 42.059 0.007 0.000 0.906 8 L HN -0.089 nan 8.230 nan 0.000 0.436 9 R N -0.514 119.989 120.500 0.006 0.000 2.120 9 R HA -0.138 4.198 4.340 -0.007 0.000 0.234 9 R C 2.599 178.902 176.300 0.005 0.000 1.123 9 R CA 1.421 57.525 56.100 0.005 0.000 0.975 9 R CB -0.307 29.995 30.300 0.004 0.000 0.866 9 R HN 0.247 nan 8.270 nan 0.000 0.446 10 S N 0.761 116.464 115.700 0.006 0.000 2.371 10 S HA -0.051 4.415 4.470 -0.007 0.000 0.224 10 S C 1.921 176.526 174.600 0.008 0.000 1.029 10 S CA 0.776 58.980 58.200 0.006 0.000 0.978 10 S CB -0.015 63.189 63.200 0.006 0.000 0.833 10 S HN 0.175 nan 8.310 nan 0.000 0.466 11 I N 1.259 121.836 120.570 0.011 0.000 2.179 11 I HA -0.170 3.995 4.170 -0.007 0.000 0.242 11 I C 2.788 178.913 176.117 0.015 0.000 1.088 11 I CA 1.477 62.787 61.300 0.017 0.000 1.357 11 I CB -0.447 37.567 38.000 0.023 0.000 1.051 11 I HN 0.350 nan 8.210 nan 0.000 0.409 12 Q N 1.194 121.001 119.800 0.011 0.000 2.077 12 Q HA -0.295 4.041 4.340 -0.007 0.000 0.206 12 Q C 2.055 178.053 176.000 -0.002 0.000 0.989 12 Q CA 2.138 57.946 55.803 0.007 0.000 0.853 12 Q CB -0.254 28.488 28.738 0.007 0.000 0.907 12 Q HN 0.489 nan 8.270 nan 0.000 0.418 13 E N -1.149 119.049 120.200 -0.003 0.000 2.051 13 E HA -0.174 4.172 4.350 -0.007 0.000 0.192 13 E C 1.884 178.470 176.600 -0.022 0.000 0.991 13 E CA 1.505 57.900 56.400 -0.009 0.000 0.799 13 E CB -0.013 29.686 29.700 -0.002 0.000 0.748 13 E HN 0.287 nan 8.360 nan 0.000 0.449 14 V N 1.335 121.236 119.914 -0.021 0.000 2.282 14 V HA -0.308 3.807 4.120 -0.007 0.000 0.249 14 V C 2.478 178.514 176.094 -0.097 0.000 1.057 14 V CA 2.339 64.613 62.300 -0.042 0.000 1.032 14 V CB -0.568 31.243 31.823 -0.020 0.000 0.645 14 V HN 0.293 nan 8.190 nan 0.000 0.447 15 R N 0.181 120.633 120.500 -0.080 0.000 2.096 15 R HA -0.148 4.188 4.340 -0.007 0.000 0.235 15 R C 2.155 178.390 176.300 -0.109 0.000 1.127 15 R CA 1.671 57.696 56.100 -0.124 0.000 0.968 15 R CB -0.487 29.809 30.300 -0.006 0.000 0.861 15 R HN 0.531 nan 8.270 nan 0.000 0.440 16 N N 0.717 119.381 118.700 -0.060 0.000 2.188 16 N HA -0.096 4.640 4.740 -0.007 0.000 0.184 16 N C 1.802 177.278 175.510 -0.058 0.000 1.018 16 N CA 1.045 54.068 53.050 -0.046 0.000 0.858 16 N CB -0.126 38.346 38.487 -0.025 0.000 0.989 16 N HN 0.198 nan 8.380 nan 0.000 0.426 17 L N 0.269 121.452 121.223 -0.068 0.000 2.072 17 L HA 0.031 4.366 4.340 -0.007 0.000 0.205 17 L C 2.073 178.886 176.870 -0.095 0.000 1.079 17 L CA 0.650 55.451 54.840 -0.066 0.000 0.752 17 L CB -0.296 41.731 42.059 -0.052 0.000 0.906 17 L HN 0.059 nan 8.230 nan 0.000 0.436 18 I N 0.007 120.489 120.570 -0.147 0.000 2.208 18 I HA -0.318 3.847 4.170 -0.007 0.000 0.245 18 I C 2.621 178.654 176.117 -0.141 0.000 1.097 18 I CA 1.464 62.651 61.300 -0.188 0.000 1.363 18 I CB -0.231 37.545 38.000 -0.373 0.000 1.051 18 I HN 0.342 nan 8.210 nan 0.000 0.413 19 E N 0.751 120.875 120.200 -0.126 0.000 2.085 19 E HA -0.220 4.126 4.350 -0.007 0.000 0.194 19 E C 2.172 178.745 176.600 -0.046 0.000 0.994 19 E CA 1.787 58.148 56.400 -0.066 0.000 0.801 19 E CB 0.088 29.761 29.700 -0.046 0.000 0.743 19 E HN 0.357 nan 8.360 nan 0.000 0.453 20 S N -0.166 115.505 115.700 -0.048 0.000 2.436 20 S HA 0.012 4.478 4.470 -0.007 0.000 0.228 20 S C 1.847 176.423 174.600 -0.040 0.000 1.014 20 S CA 0.637 58.816 58.200 -0.036 0.000 0.950 20 S CB 0.127 63.309 63.200 -0.030 0.000 0.784 20 S HN 0.462 nan 8.310 nan 0.000 0.504 21 A N 1.920 124.707 122.820 -0.055 0.000 1.970 21 A HA -0.018 4.297 4.320 -0.007 0.000 0.216 21 A C 1.916 179.471 177.584 -0.048 0.000 1.170 21 A CA 1.329 53.331 52.037 -0.059 0.000 0.645 21 A CB -0.565 18.386 19.000 -0.082 0.000 0.816 21 A HN 0.454 nan 8.150 nan 0.000 0.447 22 N N -0.168 118.506 118.700 -0.044 0.000 2.216 22 N HA -0.076 4.660 4.740 -0.007 0.000 0.183 22 N C 1.603 177.101 175.510 -0.020 0.000 1.017 22 N CA 1.506 54.539 53.050 -0.028 0.000 0.861 22 N CB -0.183 38.291 38.487 -0.020 0.000 0.986 22 N HN 0.490 nan 8.380 nan 0.000 0.428 23 K N -0.130 120.258 120.400 -0.020 0.000 2.057 23 K HA 0.022 4.338 4.320 -0.007 0.000 0.206 23 K C 1.986 178.577 176.600 -0.015 0.000 1.050 23 K CA 1.185 57.463 56.287 -0.015 0.000 0.935 23 K CB -0.182 32.309 32.500 -0.014 0.000 0.715 23 K HN 0.186 nan 8.250 nan 0.000 0.439 24 A N 1.391 124.199 122.820 -0.020 0.000 1.877 24 A HA -0.277 4.039 4.320 -0.007 0.000 0.216 24 A C 2.181 179.753 177.584 -0.019 0.000 1.186 24 A CA 1.895 53.920 52.037 -0.019 0.000 0.620 24 A CB -0.650 18.335 19.000 -0.024 0.000 0.822 24 A HN 0.327 nan 8.150 nan 0.000 0.443 25 Q N 0.632 120.418 119.800 -0.023 0.000 2.096 25 Q HA -0.255 4.081 4.340 -0.007 0.000 0.208 25 Q C 1.786 177.777 176.000 -0.015 0.000 0.993 25 Q CA 2.715 58.506 55.803 -0.020 0.000 0.862 25 Q CB -0.486 28.239 28.738 -0.022 0.000 0.915 25 Q HN 0.700 nan 8.270 nan 0.000 0.416 26 K N 0.011 120.404 120.400 -0.012 0.000 2.063 26 K HA -0.193 4.123 4.320 -0.007 0.000 0.208 26 K C 2.247 178.841 176.600 -0.010 0.000 1.048 26 K CA 1.735 58.017 56.287 -0.009 0.000 0.928 26 K CB -0.211 32.284 32.500 -0.007 0.000 0.713 26 K HN 0.394 nan 8.250 nan 0.000 0.442 27 E N 0.982 121.176 120.200 -0.011 0.000 2.106 27 E HA -0.107 4.239 4.350 -0.007 0.000 0.192 27 E C 2.047 178.640 176.600 -0.012 0.000 0.984 27 E CA 0.727 57.121 56.400 -0.011 0.000 0.806 27 E CB -0.040 29.654 29.700 -0.010 0.000 0.750 27 E HN 0.204 nan 8.360 nan 0.000 0.458 28 L N 0.347 121.561 121.223 -0.014 0.000 2.083 28 L HA -0.147 4.189 4.340 -0.007 0.000 0.209 28 L C 2.367 179.226 176.870 -0.018 0.000 1.083 28 L CA 0.857 55.687 54.840 -0.016 0.000 0.752 28 L CB -0.295 41.754 42.059 -0.017 0.000 0.899 28 L HN 0.158 nan 8.230 nan 0.000 0.433 29 A N -0.471 122.339 122.820 -0.017 0.000 2.168 29 A HA 0.053 4.368 4.320 -0.007 0.000 0.215 29 A C 2.228 179.799 177.584 -0.020 0.000 1.152 29 A CA 1.218 53.243 52.037 -0.019 0.000 0.716 29 A CB -0.397 18.595 19.000 -0.013 0.000 0.794 29 A HN 0.383 nan 8.150 nan 0.000 0.465 30 A N -0.989 121.821 122.820 -0.018 0.000 2.238 30 A HA 0.440 4.756 4.320 -0.007 0.000 0.210 30 A C 0.982 178.555 177.584 -0.020 0.000 1.179 30 A CA -0.089 51.937 52.037 -0.017 0.000 0.827 30 A CB -0.245 18.747 19.000 -0.013 0.000 0.856 30 A HN 0.504 nan 8.150 nan 0.000 0.488 31 M N 1.025 120.611 119.600 -0.022 0.000 2.274 31 M HA 0.273 4.749 4.480 -0.007 0.000 0.344 31 M C 0.848 177.129 176.300 -0.030 0.000 1.161 31 M CA -0.340 54.946 55.300 -0.023 0.000 1.126 31 M CB 1.485 34.073 32.600 -0.020 0.000 1.522 31 M HN 0.343 nan 8.290 nan 0.000 0.461 32 S N 1.141 116.824 115.700 -0.028 0.000 2.617 32 S HA 0.035 4.501 4.470 -0.007 0.000 0.259 32 S C 0.817 175.393 174.600 -0.040 0.000 1.301 32 S CA -0.313 57.866 58.200 -0.035 0.000 0.984 32 S CB 1.041 64.223 63.200 -0.029 0.000 0.954 32 S HN 0.796 nan 8.310 nan 0.000 0.572 33 Q N 0.644 120.414 119.800 -0.049 0.000 2.077 33 Q HA -0.225 4.110 4.340 -0.007 0.000 0.206 33 Q C 2.143 178.122 176.000 -0.035 0.000 0.989 33 Q CA 2.531 58.302 55.803 -0.054 0.000 0.853 33 Q CB -0.675 28.025 28.738 -0.063 0.000 0.907 33 Q HN 0.855 nan 8.270 nan 0.000 0.418 34 Q N 0.132 119.916 119.800 -0.026 0.000 2.061 34 Q HA -0.229 4.107 4.340 -0.007 0.000 0.204 34 Q C 2.079 178.076 176.000 -0.005 0.000 0.984 34 Q CA 2.276 58.071 55.803 -0.014 0.000 0.846 34 Q CB -0.279 28.452 28.738 -0.012 0.000 0.902 34 Q HN 0.682 nan 8.270 nan 0.000 0.421 35 Q N -0.377 119.418 119.800 -0.009 0.000 2.224 35 Q HA -0.082 4.253 4.340 -0.007 0.000 0.203 35 Q C 1.738 177.737 176.000 -0.000 0.000 0.970 35 Q CA 0.795 56.596 55.803 -0.004 0.000 0.865 35 Q CB -0.097 28.637 28.738 -0.008 0.000 0.922 35 Q HN 0.316 nan 8.270 nan 0.000 0.445 36 I N 2.254 122.821 120.570 -0.006 0.000 2.233 36 I HA -0.192 3.974 4.170 -0.007 0.000 0.243 36 I C 1.475 177.603 176.117 0.019 0.000 1.093 36 I CA 1.279 62.579 61.300 -0.001 0.000 1.380 36 I CB -0.916 37.073 38.000 -0.019 0.000 1.067 36 I HN 0.175 nan 8.210 nan 0.000 0.413 37 D N 0.516 120.928 120.400 0.020 0.000 2.178 37 D HA -0.127 4.509 4.640 -0.007 0.000 0.201 37 D C 2.141 178.488 176.300 0.079 0.000 0.980 37 D CA 1.228 55.261 54.000 0.054 0.000 0.842 37 D CB -0.297 40.521 40.800 0.030 0.000 0.948 37 D HN 0.263 nan 8.370 nan 0.000 0.472 38 T N 0.822 115.402 114.554 0.044 0.000 2.708 38 T HA -0.056 4.290 4.350 -0.007 0.000 0.266 38 T C 2.212 176.928 174.700 0.026 0.000 1.037 38 T CA 0.581 62.701 62.100 0.033 0.000 1.146 38 T CB -0.157 68.721 68.868 0.017 0.000 0.865 38 T HN 0.157 nan 8.240 nan 0.000 0.435 39 I N 0.740 121.325 120.570 0.025 0.000 2.252 39 I HA -0.132 4.034 4.170 -0.007 0.000 0.245 39 I C 2.456 178.592 176.117 0.032 0.000 1.102 39 I CA 0.791 62.104 61.300 0.022 0.000 1.385 39 I CB -0.415 37.596 38.000 0.017 0.000 1.064 39 I HN 0.066 nan 8.210 nan 0.000 0.414 40 V N 0.810 120.760 119.914 0.060 0.000 2.392 40 V HA -0.288 3.828 4.120 -0.007 0.000 0.249 40 V C 2.586 178.720 176.094 0.066 0.000 1.059 40 V CA 1.611 63.971 62.300 0.101 0.000 1.051 40 V CB -0.670 31.247 31.823 0.157 0.000 0.658 40 V HN 0.340 nan 8.190 nan 0.000 0.455 41 K N 0.617 121.034 120.400 0.027 0.000 2.057 41 K HA -0.066 4.250 4.320 -0.007 0.000 0.207 41 K C 2.192 178.693 176.600 -0.166 0.000 1.049 41 K CA 1.786 57.957 56.287 -0.193 0.000 0.931 41 K CB -0.800 31.652 32.500 -0.080 0.000 0.714 41 K HN 0.452 nan 8.250 nan 0.000 0.440 42 A N 0.395 123.178 122.820 -0.063 0.000 2.015 42 A HA -0.077 4.239 4.320 -0.007 0.000 0.219 42 A C 2.254 179.824 177.584 -0.023 0.000 1.163 42 A CA 1.188 53.202 52.037 -0.037 0.000 0.646 42 A CB -0.420 18.574 19.000 -0.011 0.000 0.806 42 A HN 0.288 nan 8.150 nan 0.000 0.448 43 I N -0.573 119.990 120.570 -0.012 0.000 2.277 43 I HA -0.133 4.033 4.170 -0.007 0.000 0.243 43 I C 2.904 179.027 176.117 0.010 0.000 1.094 43 I CA 0.902 62.212 61.300 0.017 0.000 1.393 43 I CB -0.327 37.701 38.000 0.046 0.000 1.078 43 I HN 0.279 nan 8.210 nan 0.000 0.417 44 A N 0.660 123.454 122.820 -0.043 0.000 1.902 44 A HA -0.241 4.075 4.320 -0.007 0.000 0.217 44 A C 1.934 179.494 177.584 -0.040 0.000 1.181 44 A CA 2.179 54.176 52.037 -0.066 0.000 0.623 44 A CB -0.641 18.200 19.000 -0.266 0.000 0.818 44 A HN 0.331 nan 8.150 nan 0.000 0.443 45 D N 0.006 120.353 120.400 -0.089 0.000 2.097 45 D HA -0.040 4.596 4.640 -0.007 0.000 0.195 45 D C 2.264 178.599 176.300 0.058 0.000 0.989 45 D CA 1.624 55.614 54.000 -0.015 0.000 0.827 45 D CB -0.454 40.316 40.800 -0.050 0.000 0.966 45 D HN 0.413 nan 8.370 nan 0.000 0.456 46 A N 0.563 123.403 122.820 0.033 0.000 1.877 46 A HA -0.008 4.308 4.320 -0.007 0.000 0.216 46 A C 2.367 179.984 177.584 0.056 0.000 1.186 46 A CA 2.130 54.191 52.037 0.039 0.000 0.620 46 A CB -1.119 17.898 19.000 0.029 0.000 0.822 46 A HN 0.306 nan 8.150 nan 0.000 0.443 47 G N -1.864 106.980 108.800 0.073 0.000 2.421 47 G HA2 -0.264 3.691 3.960 -0.007 0.000 0.216 47 G HA3 -0.264 3.691 3.960 -0.007 0.000 0.216 47 G C 1.580 176.551 174.900 0.118 0.000 1.171 47 G CA 1.240 46.394 45.100 0.089 0.000 0.775 47 G HN 0.564 nan 8.290 nan 0.000 0.543 48 Y N 1.952 122.270 120.300 0.030 0.000 2.224 48 Y HA 0.013 4.559 4.550 -0.006 0.000 0.289 48 Y C 2.677 178.600 175.900 0.038 0.000 1.146 48 Y CA 1.426 59.552 58.100 0.043 0.000 1.182 48 Y CB -0.319 38.161 38.460 0.034 0.000 0.983 48 Y HN 0.123 nan 8.280 nan 0.000 0.524 49 G N -0.980 107.855 108.800 0.058 0.000 2.572 49 G HA2 0.002 3.958 3.960 -0.007 0.000 0.216 49 G HA3 0.002 3.958 3.960 -0.007 0.000 0.216 49 G C 1.268 176.138 174.900 -0.049 0.000 1.133 49 G CA 0.485 45.577 45.100 -0.014 0.000 0.791 49 G HN 0.507 nan 8.290 nan 0.000 0.538 50 A N 0.642 123.443 122.820 -0.032 0.000 2.503 50 A HA 0.331 4.647 4.320 -0.007 0.000 0.263 50 A C 2.068 179.634 177.584 -0.031 0.000 1.258 50 A CA 0.463 52.484 52.037 -0.027 0.000 0.936 50 A CB -0.128 18.869 19.000 -0.005 0.000 1.070 50 A HN 0.400 nan 8.150 nan 0.000 0.522 51 R N 0.334 120.796 120.500 -0.062 0.000 2.103 51 R HA -0.190 4.146 4.340 -0.007 0.000 0.242 51 R C 1.632 177.937 176.300 0.008 0.000 1.142 51 R CA 1.876 57.955 56.100 -0.034 0.000 0.960 51 R CB -0.445 29.788 30.300 -0.112 0.000 0.858 51 R HN 0.537 nan 8.270 nan 0.000 0.439 52 E N 0.887 121.082 120.200 -0.008 0.000 2.046 52 E HA -0.149 4.196 4.350 -0.007 0.000 0.190 52 E C 2.092 178.668 176.600 -0.040 0.000 0.982 52 E CA 0.767 57.182 56.400 0.025 0.000 0.800 52 E CB 0.081 29.788 29.700 0.011 0.000 0.756 52 E HN 0.316 nan 8.360 nan 0.000 0.449 53 K N 0.713 121.077 120.400 -0.059 0.000 2.032 53 K HA -0.165 4.151 4.320 -0.007 0.000 0.209 53 K C 2.185 178.757 176.600 -0.048 0.000 1.048 53 K CA 1.153 57.396 56.287 -0.074 0.000 0.927 53 K CB -0.148 32.317 32.500 -0.058 0.000 0.712 53 K HN 0.190 nan 8.250 nan 0.000 0.441 54 L N 0.363 121.576 121.223 -0.017 0.000 2.156 54 L HA -0.089 4.246 4.340 -0.007 0.000 0.208 54 L C 2.637 179.522 176.870 0.024 0.000 1.095 54 L CA 0.899 55.740 54.840 0.001 0.000 0.770 54 L CB -0.434 41.631 42.059 0.010 0.000 0.914 54 L HN 0.216 nan 8.230 nan 0.000 0.439 55 A N -0.098 122.752 122.820 0.051 0.000 1.855 55 A HA -0.200 4.116 4.320 -0.007 0.000 0.215 55 A C 2.433 180.085 177.584 0.113 0.000 1.191 55 A CA 1.485 53.587 52.037 0.108 0.000 0.613 55 A CB -0.383 18.726 19.000 0.180 0.000 0.829 55 A HN 0.161 nan 8.150 nan 0.000 0.442 56 K N -0.760 119.652 120.400 0.021 0.000 2.026 56 K HA -0.108 4.208 4.320 -0.007 0.000 0.208 56 K C 2.145 178.733 176.600 -0.019 0.000 1.048 56 K CA 1.721 57.960 56.287 -0.079 0.000 0.929 56 K CB -0.352 31.962 32.500 -0.309 0.000 0.713 56 K HN 0.568 nan 8.250 nan 0.000 0.439 57 M N -0.107 119.473 119.600 -0.034 0.000 2.080 57 M HA -0.217 4.259 4.480 -0.007 0.000 0.260 57 M C 2.340 178.628 176.300 -0.020 0.000 1.068 57 M CA 1.884 57.164 55.300 -0.032 0.000 1.109 57 M CB -0.359 32.221 32.600 -0.034 0.000 1.342 57 M HN 0.173 nan 8.290 nan 0.000 0.405 58 A N -0.769 122.057 122.820 0.010 0.000 1.873 58 A HA -0.225 4.090 4.320 -0.007 0.000 0.215 58 A C 2.027 179.612 177.584 0.003 0.000 1.186 58 A CA 1.751 53.789 52.037 0.003 0.000 0.616 58 A CB -1.295 17.725 19.000 0.035 0.000 0.823 58 A HN 0.598 nan 8.150 nan 0.000 0.442 59 H N -0.162 118.902 119.070 -0.011 0.000 2.352 59 H HA -0.145 4.409 4.556 -0.003 0.000 0.299 59 H C 1.960 177.264 175.328 -0.040 0.000 1.097 59 H CA 2.073 58.124 56.048 0.006 0.000 1.311 59 H CB -0.003 29.816 29.762 0.096 0.000 1.377 59 H HN 0.654 nan 8.280 nan 0.000 0.504 60 E N 0.177 120.324 120.200 -0.087 0.000 2.031 60 E HA -0.170 4.176 4.350 -0.007 0.000 0.193 60 E C 2.364 178.856 176.600 -0.181 0.000 0.994 60 E CA 1.144 57.457 56.400 -0.144 0.000 0.800 60 E CB 0.008 29.667 29.700 -0.069 0.000 0.752 60 E HN 0.567 nan 8.360 nan 0.000 0.447 61 E N -0.325 119.782 120.200 -0.155 0.000 2.072 61 E HA -0.140 4.205 4.350 -0.007 0.000 0.190 61 E C 2.095 178.540 176.600 -0.257 0.000 0.982 61 E CA 1.665 57.967 56.400 -0.162 0.000 0.803 61 E CB 0.154 29.782 29.700 -0.119 0.000 0.755 61 E HN 0.308 nan 8.360 nan 0.000 0.453 62 T N -3.478 110.859 114.554 -0.360 0.000 3.014 62 T HA 0.144 4.489 4.350 -0.007 0.000 0.263 62 T C 1.635 175.868 174.700 -0.778 0.000 1.078 62 T CA 0.847 62.529 62.100 -0.697 0.000 1.135 62 T CB 0.195 68.524 68.868 -0.898 0.000 0.895 62 T HN 0.328 nan 8.240 nan 0.000 0.480 63 G N 1.147 109.659 108.800 -0.480 0.000 2.184 63 G HA2 -0.204 3.751 3.960 -0.007 0.000 0.264 63 G HA3 -0.204 3.751 3.960 -0.007 0.000 0.264 63 G C -0.137 174.693 174.900 -0.117 0.000 0.975 63 G CA 0.165 45.062 45.100 -0.340 0.000 0.642 63 G HN 0.529 nan 8.290 nan 0.000 0.536 64 F N 1.009 120.870 119.950 -0.148 0.000 2.379 64 F HA 0.646 5.176 4.527 0.004 0.000 0.332 64 F C 1.266 177.097 175.800 0.052 0.000 1.096 64 F CA -0.375 57.586 58.000 -0.066 0.000 1.105 64 F CB 0.831 39.798 39.000 -0.055 0.000 1.189 64 F HN 1.025 nan 8.300 nan 0.000 0.515 65 G N 2.303 111.255 108.800 0.253 0.000 2.584 65 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.229 65 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.229 65 G C -1.229 173.776 174.900 0.175 0.000 1.320 65 G CA -0.559 44.634 45.100 0.156 0.000 0.891 65 G HN 0.668 nan 8.290 nan 0.000 0.573 66 I N 1.005 121.557 120.570 -0.031 0.000 2.534 66 I HA 0.283 4.449 4.170 -0.007 0.000 0.288 66 I C 1.361 177.301 176.117 -0.296 0.000 1.077 66 I CA -0.809 60.352 61.300 -0.233 0.000 1.051 66 I CB 1.715 39.555 38.000 -0.267 0.000 1.234 66 I HN 0.934 nan 8.210 nan 0.000 0.425 67 W N 6.185 127.189 121.300 -0.494 0.000 2.402 67 W HA -0.139 4.518 4.660 -0.005 0.000 0.286 67 W C 1.274 177.682 176.519 -0.186 0.000 1.221 67 W CA 0.903 58.052 57.345 -0.325 0.000 1.257 67 W CB -0.406 28.846 29.460 -0.347 0.000 1.120 67 W HN 0.648 nan 8.180 nan 0.000 0.551 68 Q N 0.843 120.149 119.800 -0.823 0.000 2.224 68 Q HA -0.150 4.186 4.340 -0.007 0.000 0.203 68 Q C 1.139 176.956 176.000 -0.306 0.000 0.970 68 Q CA 1.433 56.831 55.803 -0.675 0.000 0.865 68 Q CB -0.856 27.381 28.738 -0.835 0.000 0.922 68 Q HN 0.250 nan 8.270 nan 0.000 0.445 69 D N 1.646 121.833 120.400 -0.354 0.000 2.162 69 D HA -0.026 4.610 4.640 -0.007 0.000 0.203 69 D C 1.609 177.742 176.300 -0.279 0.000 0.967 69 D CA 0.843 54.557 54.000 -0.476 0.000 0.840 69 D CB 0.033 40.235 40.800 -0.996 0.000 0.972 69 D HN 0.293 nan 8.370 nan 0.000 0.482 70 K N 0.400 120.712 120.400 -0.148 0.000 2.283 70 K HA -0.030 4.286 4.320 -0.007 0.000 0.202 70 K C 2.001 178.650 176.600 0.082 0.000 1.048 70 K CA 0.271 56.561 56.287 0.005 0.000 0.948 70 K CB 0.188 32.725 32.500 0.062 0.000 0.742 70 K HN 0.008 nan 8.250 nan 0.000 0.458 71 V N 1.710 121.676 119.914 0.088 0.000 2.261 71 V HA -0.253 3.862 4.120 -0.007 0.000 0.246 71 V C 2.131 178.299 176.094 0.125 0.000 1.047 71 V CA 1.671 64.037 62.300 0.110 0.000 1.015 71 V CB -0.345 31.548 31.823 0.117 0.000 0.642 71 V HN 0.233 nan 8.190 nan 0.000 0.446 72 I N -0.391 120.264 120.570 0.141 0.000 2.264 72 I HA -0.301 3.865 4.170 -0.007 0.000 0.248 72 I C 2.508 178.770 176.117 0.242 0.000 1.111 72 I CA 1.736 63.162 61.300 0.209 0.000 1.382 72 I CB -0.422 37.765 38.000 0.312 0.000 1.060 72 I HN 0.241 nan 8.210 nan 0.000 0.418 73 K N 0.398 120.961 120.400 0.271 0.000 2.057 73 K HA -0.161 4.155 4.320 -0.007 0.000 0.207 73 K C 1.939 178.692 176.600 0.254 0.000 1.049 73 K CA 1.484 57.931 56.287 0.268 0.000 0.931 73 K CB -0.148 32.482 32.500 0.218 0.000 0.714 73 K HN 0.250 nan 8.250 nan 0.000 0.440 74 N N 0.283 119.098 118.700 0.191 0.000 2.188 74 N HA -0.107 4.629 4.740 -0.007 0.000 0.184 74 N C 1.762 177.396 175.510 0.208 0.000 1.018 74 N CA 0.738 53.890 53.050 0.170 0.000 0.858 74 N CB -0.265 38.291 38.487 0.115 0.000 0.989 74 N HN -0.067 nan 8.380 nan 0.000 0.426 75 V N 1.282 121.335 119.914 0.232 0.000 2.233 75 V HA -0.252 3.864 4.120 -0.007 0.000 0.247 75 V C 2.049 178.326 176.094 0.304 0.000 1.050 75 V CA 1.700 64.205 62.300 0.343 0.000 1.010 75 V CB -0.754 31.267 31.823 0.331 0.000 0.637 75 V HN 0.213 nan 8.190 nan 0.000 0.444 76 F N 1.485 121.435 119.950 0.000 0.000 2.126 76 F HA -0.211 4.311 4.527 -0.008 0.000 0.299 76 F C 2.213 178.066 175.800 0.087 0.000 1.096 76 F CA 1.764 59.659 58.000 -0.174 0.000 1.255 76 F CB -0.582 38.244 39.000 -0.290 0.000 0.997 76 F HN 0.069 nan 8.300 nan 0.000 0.479 77 A N -0.129 122.698 122.820 0.012 0.000 1.930 77 A HA -0.112 4.204 4.320 -0.007 0.000 0.217 77 A C 2.284 179.899 177.584 0.051 0.000 1.175 77 A CA 2.005 54.033 52.037 -0.015 0.000 0.627 77 A CB -1.205 17.901 19.000 0.176 0.000 0.815 77 A HN 0.547 nan 8.150 nan 0.000 0.443 78 S N -0.015 115.762 115.700 0.128 0.000 2.303 78 S HA -0.013 4.453 4.470 -0.007 0.000 0.207 78 S C 1.897 176.585 174.600 0.147 0.000 1.025 78 S CA 1.018 59.310 58.200 0.154 0.000 0.953 78 S CB -0.442 62.887 63.200 0.215 0.000 0.932 78 S HN 0.493 nan 8.310 nan 0.000 0.472 79 K N 0.622 121.126 120.400 0.173 0.000 2.076 79 K HA 0.045 4.360 4.320 -0.007 0.000 0.204 79 K C 2.300 179.001 176.600 0.167 0.000 1.051 79 K CA 1.154 57.521 56.287 0.132 0.000 0.949 79 K CB -0.374 32.124 32.500 -0.003 0.000 0.726 79 K HN 0.553 nan 8.250 nan 0.000 0.443 80 H N 0.052 119.113 119.070 -0.015 0.000 2.423 80 H HA -0.055 4.497 4.556 -0.007 0.000 0.297 80 H C 2.180 177.445 175.328 -0.105 0.000 1.075 80 H CA 0.909 56.925 56.048 -0.053 0.000 1.342 80 H CB 0.303 30.037 29.762 -0.047 0.000 1.395 80 H HN -0.060 nan 8.280 nan 0.000 0.530 81 V N 0.664 120.545 119.914 -0.055 0.000 2.379 81 V HA -0.269 3.847 4.120 -0.007 0.000 0.245 81 V C 2.189 178.379 176.094 0.161 0.000 1.044 81 V CA 1.598 63.919 62.300 0.035 0.000 1.036 81 V CB -0.762 31.093 31.823 0.053 0.000 0.664 81 V HN 0.359 nan 8.190 nan 0.000 0.453 82 Y N 2.223 122.549 120.300 0.043 0.000 2.128 82 Y HA -0.247 4.299 4.550 -0.007 0.000 0.284 82 Y C 2.477 178.390 175.900 0.022 0.000 1.154 82 Y CA 1.968 60.086 58.100 0.031 0.000 1.149 82 Y CB -0.418 38.046 38.460 0.006 0.000 0.976 82 Y HN 0.308 nan 8.280 nan 0.000 0.505 83 N N -0.904 117.786 118.700 -0.017 0.000 2.348 83 N HA -0.225 4.511 4.740 -0.007 0.000 0.185 83 N C 1.519 176.994 175.510 -0.059 0.000 1.019 83 N CA 1.515 54.510 53.050 -0.092 0.000 0.880 83 N CB -0.627 37.839 38.487 -0.035 0.000 0.965 83 N HN 0.578 nan 8.380 nan 0.000 0.437 84 Y N 1.503 121.739 120.300 -0.106 0.000 2.301 84 Y HA 0.128 4.674 4.550 -0.007 0.000 0.295 84 Y C 2.123 177.970 175.900 -0.089 0.000 1.119 84 Y CA 0.628 58.688 58.100 -0.067 0.000 1.162 84 Y CB -0.123 38.332 38.460 -0.009 0.000 1.046 84 Y HN 0.007 nan 8.280 nan 0.000 0.538 85 I N -0.575 119.885 120.570 -0.184 0.000 2.876 85 I HA -0.027 4.138 4.170 -0.007 0.000 0.264 85 I C 2.031 177.970 176.117 -0.296 0.000 1.204 85 I CA 0.923 62.077 61.300 -0.243 0.000 1.485 85 I CB -0.500 37.494 38.000 -0.010 0.000 1.103 85 I HN 0.108 nan 8.210 nan 0.000 0.446 86 K N 1.109 121.245 120.400 -0.441 0.000 2.063 86 K HA -0.185 4.131 4.320 -0.007 0.000 0.208 86 K C 0.969 177.408 176.600 -0.269 0.000 1.048 86 K CA 2.098 58.097 56.287 -0.479 0.000 0.928 86 K CB -0.510 31.488 32.500 -0.836 0.000 0.713 86 K HN 0.273 nan 8.250 nan 0.000 0.442 87 D N 0.386 120.636 120.400 -0.250 0.000 2.350 87 D HA 0.109 4.745 4.640 -0.007 0.000 0.213 87 D C 0.366 176.571 176.300 -0.158 0.000 1.031 87 D CA 0.338 54.234 54.000 -0.174 0.000 0.861 87 D CB 0.062 40.771 40.800 -0.151 0.000 0.926 87 D HN 0.268 nan 8.370 nan 0.000 0.520 88 M N 1.860 121.343 119.600 -0.195 0.000 2.238 88 M HA 0.037 4.513 4.480 -0.007 0.000 0.350 88 M C 0.483 176.715 176.300 -0.114 0.000 1.321 88 M CA 0.225 55.428 55.300 -0.161 0.000 1.097 88 M CB 0.679 33.163 32.600 -0.194 0.000 1.713 88 M HN -0.268 nan 8.290 nan 0.000 0.455 89 K N 2.465 122.810 120.400 -0.091 0.000 2.262 89 K HA 0.305 4.620 4.320 -0.007 0.000 0.282 89 K C 0.103 176.610 176.600 -0.155 0.000 1.066 89 K CA -0.311 55.913 56.287 -0.105 0.000 0.901 89 K CB 0.310 32.760 32.500 -0.083 0.000 1.089 89 K HN 0.815 nan 8.250 nan 0.000 0.476 90 T N -0.840 113.566 114.554 -0.246 0.000 3.253 90 T HA 0.265 4.611 4.350 -0.007 0.000 0.299 90 T C 0.171 174.535 174.700 -0.560 0.000 0.927 90 T CA -0.401 61.397 62.100 -0.504 0.000 0.926 90 T CB 0.093 68.808 68.868 -0.255 0.000 1.183 90 T HN 0.429 nan 8.240 nan 0.000 0.557 91 I N 1.911 122.280 120.570 -0.334 0.000 2.533 91 I HA 0.656 4.822 4.170 -0.007 0.000 0.290 91 I C 1.228 177.234 176.117 -0.185 0.000 1.056 91 I CA 0.068 61.223 61.300 -0.242 0.000 1.057 91 I CB 0.843 38.755 38.000 -0.145 0.000 1.240 91 I HN 0.514 nan 8.210 nan 0.000 0.423 92 G N 6.444 115.152 108.800 -0.153 0.000 2.547 92 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.271 92 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.271 92 G C 0.013 174.860 174.900 -0.089 0.000 1.209 92 G CA -0.074 44.967 45.100 -0.098 0.000 0.959 92 G HN 0.548 nan 8.290 nan 0.000 0.563 93 M N 0.946 120.510 119.600 -0.061 0.000 2.248 93 M HA 0.517 4.992 4.480 -0.007 0.000 0.345 93 M C 1.085 177.354 176.300 -0.052 0.000 1.243 93 M CA 0.727 56.001 55.300 -0.044 0.000 1.090 93 M CB 0.282 32.864 32.600 -0.031 0.000 1.683 93 M HN 0.473 nan 8.290 nan 0.000 0.450 94 L N 2.080 123.283 121.223 -0.034 0.000 2.663 94 L HA 0.372 4.708 4.340 -0.007 0.000 0.218 94 L C 0.457 177.323 176.870 -0.007 0.000 1.043 94 L CA 0.030 54.854 54.840 -0.027 0.000 0.876 94 L CB 0.094 42.148 42.059 -0.009 0.000 1.263 94 L HN 0.529 nan 8.230 nan 0.000 0.486 95 K N 0.492 120.893 120.400 0.002 0.000 2.536 95 K HA 0.517 4.833 4.320 -0.007 0.000 0.269 95 K C -1.395 175.208 176.600 0.005 0.000 0.965 95 K CA -0.505 55.786 56.287 0.007 0.000 0.860 95 K CB 3.036 35.546 32.500 0.018 0.000 1.423 95 K HN -0.130 nan 8.250 nan 0.000 0.438 96 E N 1.366 121.568 120.200 0.004 0.000 2.317 96 E HA 0.087 4.433 4.350 -0.007 0.000 0.270 96 E C -1.816 174.786 176.600 0.004 0.000 0.899 96 E CA -0.393 56.009 56.400 0.003 0.000 0.814 96 E CB 1.508 31.208 29.700 -0.000 0.000 1.296 96 E HN 0.284 nan 8.360 nan 0.000 0.404 97 D N 2.772 123.175 120.400 0.006 0.000 2.505 97 D HA 0.064 4.700 4.640 -0.007 0.000 0.242 97 D C 0.130 176.433 176.300 0.005 0.000 1.136 97 D CA -0.346 53.657 54.000 0.006 0.000 0.954 97 D CB 0.158 40.963 40.800 0.008 0.000 1.002 97 D HN 0.413 nan 8.370 nan 0.000 0.512 98 N N 1.267 119.969 118.700 0.003 0.000 2.571 98 N HA -0.098 4.637 4.740 -0.007 0.000 0.189 98 N C 0.965 176.477 175.510 0.002 0.000 1.154 98 N CA 0.366 53.417 53.050 0.002 0.000 0.907 98 N CB 0.145 38.632 38.487 0.001 0.000 0.977 98 N HN 0.249 nan 8.380 nan 0.000 0.449 99 E N 0.290 120.492 120.200 0.003 0.000 2.299 99 E HA -0.029 4.316 4.350 -0.007 0.000 0.193 99 E C 1.210 177.812 176.600 0.004 0.000 0.998 99 E CA 0.744 57.146 56.400 0.003 0.000 0.851 99 E CB 0.151 29.853 29.700 0.003 0.000 0.795 99 E HN 0.715 nan 8.360 nan 0.000 0.492 100 K N -0.783 119.620 120.400 0.004 0.000 2.477 100 K HA 0.254 4.570 4.320 -0.007 0.000 0.208 100 K C -0.130 176.473 176.600 0.005 0.000 1.117 100 K CA -0.230 56.060 56.287 0.005 0.000 1.039 100 K CB 0.610 33.114 32.500 0.006 0.000 0.937 100 K HN -0.205 nan 8.250 nan 0.000 0.570 101 K N 0.872 121.275 120.400 0.005 0.000 3.125 101 K HA -0.099 4.216 4.320 -0.007 0.000 0.268 101 K C -1.140 175.463 176.600 0.006 0.000 1.078 101 K CA 0.578 56.867 56.287 0.004 0.000 0.775 101 K CB -1.429 31.074 32.500 0.004 0.000 1.253 101 K HN 0.164 nan 8.250 nan 0.000 0.486 102 V N 1.359 121.278 119.914 0.007 0.000 2.409 102 V HA 0.430 4.546 4.120 -0.007 0.000 0.291 102 V C 0.406 176.506 176.094 0.010 0.000 1.020 102 V CA -0.603 61.703 62.300 0.009 0.000 0.848 102 V CB 1.570 33.400 31.823 0.011 0.000 0.990 102 V HN 0.188 nan 8.190 nan 0.000 0.430 103 M N 3.485 123.091 119.600 0.010 0.000 2.573 103 M HA 0.614 5.090 4.480 -0.007 0.000 0.309 103 M C -0.453 175.857 176.300 0.016 0.000 1.202 103 M CA -0.501 54.805 55.300 0.010 0.000 0.975 103 M CB 1.849 34.453 32.600 0.006 0.000 1.600 103 M HN 0.570 nan 8.290 nan 0.000 0.479 104 E N 0.924 121.135 120.200 0.018 0.000 2.260 104 E HA 0.516 4.861 4.350 -0.007 0.000 0.266 104 E C -1.660 174.954 176.600 0.024 0.000 0.887 104 E CA -0.569 55.850 56.400 0.032 0.000 0.777 104 E CB 2.892 32.620 29.700 0.046 0.000 1.205 104 E HN 0.296 nan 8.360 nan 0.000 0.414 105 V N 2.103 122.035 119.914 0.030 0.000 2.487 105 V HA 0.502 4.618 4.120 -0.007 0.000 0.298 105 V C -0.047 176.062 176.094 0.025 0.000 1.028 105 V CA -0.841 61.463 62.300 0.007 0.000 0.860 105 V CB 1.656 33.480 31.823 0.001 0.000 0.991 105 V HN 0.832 nan 8.190 nan 0.000 0.427 106 A N 4.880 127.669 122.820 -0.052 0.000 2.488 106 A HA 0.557 4.873 4.320 -0.007 0.000 0.249 106 A C -0.272 177.301 177.584 -0.018 0.000 1.083 106 A CA -0.007 51.971 52.037 -0.099 0.000 0.768 106 A CB 0.203 18.862 19.000 -0.569 0.000 1.017 106 A HN 0.794 nan 8.150 nan 0.000 0.496 107 V N 5.863 125.841 119.914 0.107 0.000 2.407 107 V HA 0.323 4.438 4.120 -0.007 0.000 0.291 107 V C -2.371 173.793 176.094 0.117 0.000 1.018 107 V CA -1.628 60.719 62.300 0.079 0.000 0.842 107 V CB 1.451 33.321 31.823 0.078 0.000 0.996 107 V HN 0.778 nan 8.190 nan 0.000 0.426 108 P HA 0.177 nan 4.420 nan 0.000 0.269 108 P C 0.571 177.909 177.300 0.064 0.000 1.215 108 P CA -0.286 62.860 63.100 0.076 0.000 0.780 108 P CB 0.888 32.603 31.700 0.027 0.000 0.898 109 L N 1.179 122.439 121.223 0.061 0.000 2.072 109 L HA 0.151 4.487 4.340 -0.007 0.000 0.205 109 L C 1.646 178.526 176.870 0.016 0.000 1.079 109 L CA 2.476 57.337 54.840 0.035 0.000 0.752 109 L CB -1.460 40.614 42.059 0.025 0.000 0.906 109 L HN 0.814 nan 8.230 nan 0.000 0.436 110 G N -2.041 106.763 108.800 0.007 0.000 2.181 110 G HA2 -0.079 3.877 3.960 -0.007 0.000 0.098 110 G HA3 -0.079 3.877 3.960 -0.007 0.000 0.098 110 G C -1.128 173.758 174.900 -0.023 0.000 1.237 110 G CA -0.314 44.783 45.100 -0.005 0.000 1.238 110 G HN -0.132 nan 8.290 nan 0.000 0.468 111 V N 1.678 121.574 119.914 -0.031 0.000 2.385 111 V HA 0.529 4.645 4.120 -0.007 0.000 0.269 111 V C 0.665 176.720 176.094 -0.065 0.000 1.043 111 V CA -0.543 61.722 62.300 -0.057 0.000 0.906 111 V CB 1.101 32.886 31.823 -0.064 0.000 0.995 111 V HN 0.647 nan 8.190 nan 0.000 0.467 112 V N 4.768 124.627 119.914 -0.091 0.000 2.488 112 V HA 0.477 4.593 4.120 -0.007 0.000 0.277 112 V C 0.771 176.787 176.094 -0.130 0.000 1.046 112 V CA -0.259 61.983 62.300 -0.097 0.000 0.986 112 V CB 1.388 33.149 31.823 -0.104 0.000 0.989 112 V HN 0.984 nan 8.190 nan 0.000 0.475 113 A N 4.349 127.119 122.820 -0.083 0.000 2.279 113 A HA 0.662 4.978 4.320 -0.007 0.000 0.306 113 A C 0.599 178.167 177.584 -0.026 0.000 1.300 113 A CA 0.018 52.015 52.037 -0.067 0.000 0.925 113 A CB 0.273 19.255 19.000 -0.031 0.000 1.152 113 A HN 1.030 nan 8.150 nan 0.000 0.544 114 G N 2.676 111.465 108.800 -0.018 0.000 2.415 114 G HA2 0.529 4.485 3.960 -0.007 0.000 0.317 114 G HA3 0.529 4.485 3.960 -0.007 0.000 0.317 114 G C -0.443 174.637 174.900 0.300 0.000 1.152 114 G CA -0.476 44.736 45.100 0.185 0.000 0.956 114 G HN 0.684 nan 8.290 nan 0.000 0.458 115 L N 3.584 124.932 121.223 0.208 0.000 2.276 115 L HA 0.451 4.787 4.340 -0.007 0.000 0.286 115 L C -0.208 176.775 176.870 0.188 0.000 1.061 115 L CA -0.842 54.105 54.840 0.177 0.000 0.807 115 L CB 1.357 43.491 42.059 0.125 0.000 1.177 115 L HN 0.221 nan 8.230 nan 0.000 0.429 116 I N 4.197 124.868 120.570 0.168 0.000 2.362 116 I HA 0.433 4.599 4.170 -0.007 0.000 0.289 116 I C -2.148 174.067 176.117 0.164 0.000 0.994 116 I CA -2.260 59.118 61.300 0.131 0.000 1.158 116 I CB 1.368 39.388 38.000 0.034 0.000 1.315 116 I HN 0.305 nan 8.210 nan 0.000 0.451 117 P HA 0.228 nan 4.420 nan 0.000 0.277 117 P C 0.597 177.941 177.300 0.073 0.000 1.271 117 P CA -0.330 62.865 63.100 0.159 0.000 0.795 117 P CB 0.616 32.391 31.700 0.126 0.000 1.101 118 S N -2.889 112.763 115.700 -0.080 0.000 2.535 118 S HA -0.032 4.434 4.470 -0.007 0.000 0.214 118 S C 1.330 176.021 174.600 0.151 0.000 0.980 118 S CA 0.755 58.891 58.200 -0.106 0.000 0.907 118 S CB -1.453 61.470 63.200 -0.461 0.000 0.790 118 S HN 0.552 nan 8.310 nan 0.000 0.510 119 T N 0.635 115.281 114.554 0.153 0.000 2.852 119 T HA 0.118 4.463 4.350 -0.007 0.000 0.256 119 T C 0.687 175.464 174.700 0.129 0.000 1.038 119 T CA 0.398 62.599 62.100 0.168 0.000 1.141 119 T CB -0.446 68.443 68.868 0.035 0.000 0.869 119 T HN 0.384 nan 8.240 nan 0.000 0.439 120 N N 2.325 121.085 118.700 0.100 0.000 2.886 120 N HA 0.280 5.016 4.740 -0.007 0.000 0.285 120 N C -2.514 173.044 175.510 0.079 0.000 1.706 120 N CA -1.297 51.810 53.050 0.095 0.000 0.904 120 N CB 1.660 40.208 38.487 0.102 0.000 1.224 120 N HN 0.289 nan 8.380 nan 0.000 0.488 121 P HA -0.077 nan 4.420 nan 0.000 0.215 121 P C 1.664 178.960 177.300 -0.007 0.000 1.157 121 P CA 1.473 64.586 63.100 0.022 0.000 0.856 121 P CB 0.227 31.931 31.700 0.005 0.000 0.786 122 T N -3.107 111.455 114.554 0.014 0.000 2.976 122 T HA -0.039 4.306 4.350 -0.007 0.000 0.257 122 T C 2.017 176.738 174.700 0.036 0.000 1.051 122 T CA 1.262 63.364 62.100 0.004 0.000 1.141 122 T CB -1.276 67.605 68.868 0.021 0.000 0.881 122 T HN 0.137 nan 8.240 nan 0.000 0.461 123 S N 1.528 117.279 115.700 0.085 0.000 2.387 123 S HA -0.099 4.366 4.470 -0.007 0.000 0.226 123 S C 2.122 176.830 174.600 0.180 0.000 1.026 123 S CA 1.308 59.592 58.200 0.140 0.000 0.972 123 S CB -1.405 61.900 63.200 0.174 0.000 0.814 123 S HN 0.556 nan 8.310 nan 0.000 0.477 124 T N 2.248 116.896 114.554 0.157 0.000 2.867 124 T HA 0.044 4.390 4.350 -0.007 0.000 0.268 124 T C 1.883 176.667 174.700 0.141 0.000 1.057 124 T CA 1.079 63.321 62.100 0.236 0.000 1.136 124 T CB -0.551 68.433 68.868 0.194 0.000 0.874 124 T HN 0.263 nan 8.240 nan 0.000 0.466 125 V N 1.671 121.537 119.914 -0.079 0.000 2.255 125 V HA -0.180 3.936 4.120 -0.007 0.000 0.247 125 V C 2.399 178.490 176.094 -0.005 0.000 1.051 125 V CA 1.638 63.745 62.300 -0.322 0.000 1.018 125 V CB -0.625 30.931 31.823 -0.445 0.000 0.641 125 V HN 0.477 nan 8.190 nan 0.000 0.445 126 I N -0.799 119.811 120.570 0.067 0.000 2.127 126 I HA -0.308 3.857 4.170 -0.007 0.000 0.241 126 I C 2.501 178.718 176.117 0.168 0.000 1.075 126 I CA 2.424 63.797 61.300 0.122 0.000 1.334 126 I CB -0.675 37.399 38.000 0.124 0.000 1.040 126 I HN 0.445 nan 8.210 nan 0.000 0.405 127 Y N 2.166 122.521 120.300 0.090 0.000 2.128 127 Y HA -0.281 4.264 4.550 -0.008 0.000 0.284 127 Y C 2.402 178.384 175.900 0.137 0.000 1.154 127 Y CA 1.660 59.816 58.100 0.093 0.000 1.149 127 Y CB -0.382 38.132 38.460 0.090 0.000 0.976 127 Y HN -0.026 nan 8.280 nan 0.000 0.505 128 K N -0.601 119.680 120.400 -0.198 0.000 2.148 128 K HA -0.090 4.226 4.320 -0.007 0.000 0.204 128 K C 1.994 178.594 176.600 0.000 0.000 1.050 128 K CA 1.633 57.795 56.287 -0.209 0.000 0.942 128 K CB -0.177 32.438 32.500 0.191 0.000 0.724 128 K HN 0.349 nan 8.250 nan 0.000 0.446 129 T N 1.965 116.618 114.554 0.165 0.000 2.770 129 T HA -0.055 4.291 4.350 -0.007 0.000 0.263 129 T C 1.882 176.619 174.700 0.060 0.000 1.039 129 T CA 0.845 63.035 62.100 0.151 0.000 1.142 129 T CB -0.176 68.827 68.868 0.224 0.000 0.868 129 T HN 0.076 nan 8.240 nan 0.000 0.435 130 L N 1.159 122.418 121.223 0.060 0.000 1.971 130 L HA -0.132 4.204 4.340 -0.007 0.000 0.215 130 L C 2.603 179.493 176.870 0.034 0.000 1.072 130 L CA 1.759 56.639 54.840 0.068 0.000 0.758 130 L CB -0.794 41.333 42.059 0.112 0.000 0.889 130 L HN 0.389 nan 8.230 nan 0.000 0.433 131 I N -3.945 116.604 120.570 -0.035 0.000 2.546 131 I HA -0.128 4.038 4.170 -0.007 0.000 0.255 131 I C 2.350 178.462 176.117 -0.008 0.000 1.163 131 I CA 1.168 62.454 61.300 -0.023 0.000 1.457 131 I CB -0.270 37.674 38.000 -0.094 0.000 1.092 131 I HN 0.056 nan 8.210 nan 0.000 0.434 132 S N 1.490 117.169 115.700 -0.034 0.000 2.377 132 S HA 0.109 4.575 4.470 -0.007 0.000 0.223 132 S C 2.019 176.617 174.600 -0.003 0.000 1.030 132 S CA 0.804 58.990 58.200 -0.023 0.000 0.970 132 S CB -0.130 63.033 63.200 -0.062 0.000 0.830 132 S HN 0.342 nan 8.310 nan 0.000 0.473 133 I N 1.924 122.496 120.570 0.002 0.000 2.252 133 I HA -0.062 4.104 4.170 -0.007 0.000 0.245 133 I C 2.365 178.490 176.117 0.013 0.000 1.102 133 I CA 1.255 62.560 61.300 0.007 0.000 1.385 133 I CB -1.063 36.949 38.000 0.019 0.000 1.064 133 I HN 0.195 nan 8.210 nan 0.000 0.414 134 K N 1.845 122.261 120.400 0.026 0.000 2.160 134 K HA -0.126 4.190 4.320 -0.007 0.000 0.206 134 K C 1.695 178.298 176.600 0.004 0.000 1.047 134 K CA 1.776 58.076 56.287 0.022 0.000 0.930 134 K CB -0.259 32.265 32.500 0.040 0.000 0.720 134 K HN 0.286 nan 8.250 nan 0.000 0.450 135 A N -1.216 121.626 122.820 0.037 0.000 2.308 135 A HA 0.398 4.713 4.320 -0.007 0.000 0.217 135 A C 1.135 178.725 177.584 0.010 0.000 1.216 135 A CA 0.462 52.531 52.037 0.053 0.000 0.864 135 A CB -0.264 18.868 19.000 0.221 0.000 0.902 135 A HN 0.468 nan 8.150 nan 0.000 0.499 136 G N -0.158 108.638 108.800 -0.007 0.000 2.137 136 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.237 136 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.237 136 G C -0.211 174.684 174.900 -0.008 0.000 1.002 136 G CA 0.079 45.169 45.100 -0.016 0.000 0.702 136 G HN 0.523 nan 8.290 nan 0.000 0.515 137 N N 0.110 118.808 118.700 -0.004 0.000 2.489 137 N HA 0.552 5.288 4.740 -0.007 0.000 0.284 137 N C -0.024 175.463 175.510 -0.039 0.000 1.158 137 N CA -0.212 52.828 53.050 -0.017 0.000 0.965 137 N CB 1.424 39.902 38.487 -0.016 0.000 1.195 137 N HN 0.142 nan 8.380 nan 0.000 0.506 138 S N 0.543 116.211 115.700 -0.053 0.000 2.646 138 S HA 0.504 4.969 4.470 -0.007 0.000 0.276 138 S C 0.056 174.577 174.600 -0.131 0.000 1.222 138 S CA -0.586 57.566 58.200 -0.079 0.000 1.014 138 S CB 0.834 63.991 63.200 -0.071 0.000 0.991 138 S HN 0.465 nan 8.310 nan 0.000 0.533 139 I N 2.130 122.581 120.570 -0.199 0.000 2.499 139 I HA 0.490 4.656 4.170 -0.007 0.000 0.288 139 I C -1.544 174.304 176.117 -0.449 0.000 1.048 139 I CA -0.586 60.492 61.300 -0.370 0.000 1.062 139 I CB 1.219 38.911 38.000 -0.513 0.000 1.238 139 I HN 0.315 nan 8.210 nan 0.000 0.426 140 V N 7.907 127.579 119.914 -0.404 0.000 2.417 140 V HA 0.446 4.562 4.120 -0.007 0.000 0.291 140 V C -0.502 175.406 176.094 -0.310 0.000 1.024 140 V CA -0.421 61.704 62.300 -0.291 0.000 0.861 140 V CB 1.334 33.070 31.823 -0.145 0.000 0.985 140 V HN 0.440 nan 8.190 nan 0.000 0.436 141 F N 2.163 122.116 119.950 0.005 0.000 2.397 141 F HA 0.557 5.080 4.527 -0.007 0.000 0.331 141 F C 0.753 176.564 175.800 0.018 0.000 1.090 141 F CA -0.470 57.541 58.000 0.017 0.000 1.065 141 F CB 1.920 40.936 39.000 0.027 0.000 1.184 141 F HN 0.404 nan 8.300 nan 0.000 0.499 142 S N 4.816 120.677 115.700 0.267 0.000 2.601 142 S HA 0.484 4.950 4.470 -0.007 0.000 0.312 142 S C -2.812 171.868 174.600 0.132 0.000 1.107 142 S CA -1.698 56.591 58.200 0.148 0.000 1.129 142 S CB 0.352 63.614 63.200 0.104 0.000 0.982 142 S HN 0.270 nan 8.310 nan 0.000 0.469 143 P HA 0.162 nan 4.420 nan 0.000 0.279 143 P C -0.587 176.764 177.300 0.085 0.000 1.239 143 P CA -0.402 62.749 63.100 0.086 0.000 0.789 143 P CB 0.402 32.138 31.700 0.061 0.000 0.933 144 H N 5.434 124.525 119.070 0.035 0.000 3.004 144 H HA 0.022 4.570 4.556 -0.013 0.000 0.316 144 H C -1.131 174.205 175.328 0.013 0.000 1.014 144 H CA -0.953 55.115 56.048 0.034 0.000 1.454 144 H CB 0.681 30.470 29.762 0.045 0.000 1.472 144 H HN 0.278 nan 8.280 nan 0.000 0.571 145 P HA -0.144 nan 4.420 nan 0.000 0.219 145 P C 0.622 177.991 177.300 0.115 0.000 1.146 145 P CA 1.020 64.148 63.100 0.048 0.000 0.808 145 P CB 0.518 32.204 31.700 -0.023 0.000 0.779 146 N N -0.497 118.373 118.700 0.282 0.000 2.461 146 N HA 0.095 4.830 4.740 -0.007 0.000 0.188 146 N C 1.075 176.562 175.510 -0.037 0.000 1.134 146 N CA 0.567 53.673 53.050 0.093 0.000 0.878 146 N CB 0.001 38.524 38.487 0.061 0.000 0.972 146 N HN 0.163 nan 8.380 nan 0.000 0.456 147 A N -0.335 122.502 122.820 0.028 0.000 2.630 147 A HA 0.194 4.510 4.320 -0.007 0.000 0.287 147 A C 1.475 179.059 177.584 0.001 0.000 1.040 147 A CA -0.361 51.660 52.037 -0.026 0.000 0.971 147 A CB -0.004 18.976 19.000 -0.034 0.000 1.241 147 A HN 0.116 nan 8.150 nan 0.000 0.558 148 L N 0.454 121.687 121.223 0.018 0.000 2.013 148 L HA -0.125 4.211 4.340 -0.007 0.000 0.212 148 L C 1.998 178.868 176.870 -0.000 0.000 1.073 148 L CA 2.486 57.335 54.840 0.016 0.000 0.753 148 L CB -0.357 41.712 42.059 0.017 0.000 0.890 148 L HN 0.371 nan 8.230 nan 0.000 0.432 149 K N -0.593 119.800 120.400 -0.012 0.000 2.097 149 K HA -0.027 4.289 4.320 -0.007 0.000 0.205 149 K C 2.117 178.705 176.600 -0.020 0.000 1.050 149 K CA 1.151 57.429 56.287 -0.016 0.000 0.938 149 K CB -0.376 32.110 32.500 -0.023 0.000 0.718 149 K HN 0.500 nan 8.250 nan 0.000 0.442 150 A N 1.378 124.182 122.820 -0.026 0.000 1.902 150 A HA -0.145 4.171 4.320 -0.007 0.000 0.217 150 A C 2.113 179.681 177.584 -0.028 0.000 1.181 150 A CA 1.304 53.325 52.037 -0.026 0.000 0.623 150 A CB -0.534 18.448 19.000 -0.029 0.000 0.818 150 A HN 0.155 nan 8.150 nan 0.000 0.443 151 I N -0.443 120.109 120.570 -0.031 0.000 2.163 151 I HA -0.231 3.935 4.170 -0.007 0.000 0.240 151 I C 2.393 178.486 176.117 -0.041 0.000 1.081 151 I CA 1.011 62.278 61.300 -0.055 0.000 1.353 151 I CB -0.345 37.624 38.000 -0.052 0.000 1.054 151 I HN 0.274 nan 8.210 nan 0.000 0.407 152 L N 0.371 121.587 121.223 -0.010 0.000 2.043 152 L HA -0.264 4.072 4.340 -0.007 0.000 0.212 152 L C 2.591 179.465 176.870 0.006 0.000 1.075 152 L CA 1.569 56.414 54.840 0.009 0.000 0.752 152 L CB -0.507 41.559 42.059 0.012 0.000 0.891 152 L HN 0.290 nan 8.230 nan 0.000 0.432 153 E N -0.347 119.850 120.200 -0.004 0.000 2.107 153 E HA -0.136 4.210 4.350 -0.007 0.000 0.191 153 E C 1.946 178.545 176.600 -0.002 0.000 0.982 153 E CA 1.552 57.950 56.400 -0.004 0.000 0.809 153 E CB -0.029 29.664 29.700 -0.011 0.000 0.756 153 E HN 0.321 nan 8.360 nan 0.000 0.459 154 T N 0.018 114.565 114.554 -0.011 0.000 2.652 154 T HA -0.165 4.181 4.350 -0.007 0.000 0.267 154 T C 1.912 176.616 174.700 0.006 0.000 1.039 154 T CA 1.587 63.681 62.100 -0.010 0.000 1.153 154 T CB -0.561 68.284 68.868 -0.039 0.000 0.863 154 T HN 0.015 nan 8.240 nan 0.000 0.428 155 V N 1.402 121.320 119.914 0.007 0.000 2.287 155 V HA -0.223 3.892 4.120 -0.007 0.000 0.248 155 V C 2.712 178.843 176.094 0.062 0.000 1.053 155 V CA 1.877 64.215 62.300 0.064 0.000 1.027 155 V CB -0.625 31.261 31.823 0.104 0.000 0.646 155 V HN 0.370 nan 8.190 nan 0.000 0.447 156 R N -0.381 120.143 120.500 0.040 0.000 2.080 156 R HA -0.168 4.168 4.340 -0.007 0.000 0.236 156 R C 2.300 178.617 176.300 0.028 0.000 1.137 156 R CA 2.146 58.265 56.100 0.031 0.000 0.943 156 R CB -0.379 29.933 30.300 0.020 0.000 0.846 156 R HN 0.471 nan 8.270 nan 0.000 0.431 157 I N 1.135 121.719 120.570 0.023 0.000 2.099 157 I HA -0.339 3.827 4.170 -0.007 0.000 0.239 157 I C 2.450 178.584 176.117 0.029 0.000 1.066 157 I CA 1.725 63.037 61.300 0.021 0.000 1.324 157 I CB -0.434 37.576 38.000 0.016 0.000 1.037 157 I HN 0.332 nan 8.210 nan 0.000 0.401 158 I N -2.117 118.476 120.570 0.039 0.000 2.394 158 I HA -0.203 3.963 4.170 -0.007 0.000 0.251 158 I C 2.569 178.716 176.117 0.049 0.000 1.136 158 I CA 1.759 63.087 61.300 0.048 0.000 1.425 158 I CB -0.464 37.574 38.000 0.064 0.000 1.079 158 I HN 0.120 nan 8.210 nan 0.000 0.425 159 S N 0.802 116.534 115.700 0.054 0.000 2.436 159 S HA -0.090 4.376 4.470 -0.007 0.000 0.228 159 S C 1.894 176.512 174.600 0.031 0.000 1.014 159 S CA 0.973 59.201 58.200 0.048 0.000 0.950 159 S CB -0.358 62.876 63.200 0.057 0.000 0.784 159 S HN 0.583 nan 8.310 nan 0.000 0.504 160 E N 0.474 120.690 120.200 0.026 0.000 2.208 160 E HA 0.031 4.377 4.350 -0.007 0.000 0.193 160 E C 2.181 178.790 176.600 0.015 0.000 0.988 160 E CA 0.777 57.188 56.400 0.018 0.000 0.828 160 E CB -0.145 29.564 29.700 0.015 0.000 0.763 160 E HN 0.643 nan 8.360 nan 0.000 0.478 161 A N 1.297 124.127 122.820 0.017 0.000 1.930 161 A HA 0.061 4.376 4.320 -0.007 0.000 0.215 161 A C 2.339 179.930 177.584 0.012 0.000 1.176 161 A CA 1.183 53.228 52.037 0.013 0.000 0.632 161 A CB -0.337 18.671 19.000 0.013 0.000 0.819 161 A HN 0.263 nan 8.150 nan 0.000 0.445 162 A N 0.266 123.096 122.820 0.018 0.000 1.858 162 A HA -0.205 4.111 4.320 -0.007 0.000 0.216 162 A C 1.872 179.463 177.584 0.012 0.000 1.190 162 A CA 1.739 53.786 52.037 0.017 0.000 0.617 162 A CB -0.668 18.347 19.000 0.024 0.000 0.827 162 A HN 0.600 nan 8.150 nan 0.000 0.443 163 E N -0.285 119.922 120.200 0.012 0.000 2.160 163 E HA -0.198 4.148 4.350 -0.007 0.000 0.195 163 E C 1.730 178.333 176.600 0.006 0.000 0.991 163 E CA 1.368 57.773 56.400 0.008 0.000 0.810 163 E CB -0.144 29.561 29.700 0.008 0.000 0.742 163 E HN 0.555 nan 8.360 nan 0.000 0.466 164 K N -0.436 119.968 120.400 0.006 0.000 2.525 164 K HA 0.059 4.375 4.320 -0.007 0.000 0.192 164 K C 1.087 177.689 176.600 0.003 0.000 1.029 164 K CA 0.497 56.787 56.287 0.004 0.000 1.029 164 K CB 0.471 32.974 32.500 0.005 0.000 0.814 164 K HN 0.014 nan 8.250 nan 0.000 0.503 165 A N -0.490 122.333 122.820 0.004 0.000 2.545 165 A HA 0.405 4.721 4.320 -0.007 0.000 0.263 165 A C 1.060 178.646 177.584 0.003 0.000 1.202 165 A CA 0.379 52.418 52.037 0.003 0.000 0.959 165 A CB 0.542 19.544 19.000 0.003 0.000 1.124 165 A HN 0.296 nan 8.150 nan 0.000 0.543 166 G N -1.442 107.360 108.800 0.003 0.000 2.545 166 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.195 166 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.195 166 G C 0.420 175.321 174.900 0.001 0.000 1.009 166 G CA -0.023 45.078 45.100 0.001 0.000 0.703 166 G HN 0.759 nan 8.290 nan 0.000 0.479 167 C N 4.306 123.608 119.300 0.002 0.000 2.590 167 C HA 0.484 4.940 4.460 -0.007 0.000 0.411 167 C C -1.082 173.908 174.990 -0.001 0.000 1.420 167 C CA -0.845 58.174 59.018 0.001 0.000 1.643 167 C CB -0.096 27.648 27.740 0.006 0.000 2.528 167 C HN 0.409 nan 8.230 nan 0.000 0.606 168 P HA -0.001 nan 4.420 nan 0.000 0.266 168 P C -0.692 176.605 177.300 -0.005 0.000 1.180 168 P CA 0.357 63.453 63.100 -0.006 0.000 0.765 168 P CB 0.408 32.102 31.700 -0.010 0.000 0.806 169 K N 2.238 122.634 120.400 -0.005 0.000 2.378 169 K HA 0.385 4.700 4.320 -0.007 0.000 0.288 169 K C 1.096 177.691 176.600 -0.008 0.000 1.057 169 K CA 1.010 57.294 56.287 -0.004 0.000 0.971 169 K CB -0.919 31.579 32.500 -0.003 0.000 0.975 169 K HN 0.693 nan 8.250 nan 0.000 0.475 170 G N 2.613 111.408 108.800 -0.007 0.000 2.144 170 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.218 170 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.218 170 G C 0.775 175.659 174.900 -0.026 0.000 0.988 170 G CA 0.221 45.312 45.100 -0.015 0.000 0.659 170 G HN 0.707 nan 8.290 nan 0.000 0.522 171 A N -0.762 122.045 122.820 -0.023 0.000 2.066 171 A HA 0.592 4.908 4.320 -0.007 0.000 0.218 171 A C 1.004 178.558 177.584 -0.049 0.000 1.157 171 A CA 1.331 53.347 52.037 -0.035 0.000 0.670 171 A CB 0.030 19.016 19.000 -0.023 0.000 0.804 171 A HN 0.894 nan 8.150 nan 0.000 0.453 172 I N 0.673 121.229 120.570 -0.024 0.000 2.468 172 I HA 0.362 4.528 4.170 -0.007 0.000 0.284 172 I C -0.186 175.946 176.117 0.026 0.000 1.038 172 I CA -0.163 61.131 61.300 -0.010 0.000 1.083 172 I CB 2.119 40.153 38.000 0.056 0.000 1.223 172 I HN 0.213 nan 8.210 nan 0.000 0.443 173 S N 4.151 119.855 115.700 0.007 0.000 2.776 173 S HA 0.811 5.277 4.470 -0.007 0.000 0.292 173 S C -1.155 173.525 174.600 0.134 0.000 1.187 173 S CA -0.801 57.434 58.200 0.058 0.000 0.834 173 S CB 2.377 65.583 63.200 0.009 0.000 1.199 173 S HN 0.669 nan 8.310 nan 0.000 0.514 174 C N 1.002 120.377 119.300 0.125 0.000 3.090 174 C HA 0.610 5.065 4.460 -0.007 0.000 0.347 174 C C -0.835 174.208 174.990 0.088 0.000 1.147 174 C CA -0.628 58.490 59.018 0.168 0.000 1.305 174 C CB 0.797 28.652 27.740 0.192 0.000 1.692 174 C HN 1.006 nan 8.230 nan 0.000 0.506 175 M N 3.687 123.336 119.600 0.082 0.000 2.252 175 M HA 0.170 4.646 4.480 -0.007 0.000 0.348 175 M C 1.496 177.821 176.300 0.042 0.000 1.334 175 M CA 0.557 55.886 55.300 0.048 0.000 1.071 175 M CB 1.031 33.656 32.600 0.042 0.000 1.763 175 M HN 0.901 nan 8.290 nan 0.000 0.452 176 T N -1.214 113.356 114.554 0.028 0.000 3.022 176 T HA 0.213 4.559 4.350 -0.007 0.000 0.250 176 T C 0.309 175.018 174.700 0.015 0.000 1.060 176 T CA -0.183 61.930 62.100 0.022 0.000 1.013 176 T CB 0.060 68.938 68.868 0.017 0.000 0.982 176 T HN 0.470 nan 8.240 nan 0.000 0.508 177 V N 3.403 123.325 119.914 0.014 0.000 2.276 177 V HA 0.420 4.536 4.120 -0.007 0.000 0.268 177 V C -2.761 173.337 176.094 0.008 0.000 1.032 177 V CA -2.436 59.869 62.300 0.008 0.000 0.810 177 V CB 0.649 32.475 31.823 0.006 0.000 1.060 177 V HN 0.201 nan 8.190 nan 0.000 0.446 178 P HA 0.271 nan 4.420 nan 0.000 0.270 178 P C -0.004 177.288 177.300 -0.013 0.000 1.242 178 P CA 0.583 63.681 63.100 -0.003 0.000 0.768 178 P CB 0.816 32.510 31.700 -0.010 0.000 0.820 179 T N 0.174 114.722 114.554 -0.010 0.000 2.906 179 T HA 0.382 4.728 4.350 -0.007 0.000 0.295 179 T C 1.399 176.093 174.700 -0.011 0.000 1.075 179 T CA -0.914 61.179 62.100 -0.012 0.000 1.005 179 T CB 1.163 70.029 68.868 -0.003 0.000 1.136 179 T HN 0.261 nan 8.240 nan 0.000 0.498 180 I N -0.727 119.836 120.570 -0.012 0.000 2.394 180 I HA -0.116 4.049 4.170 -0.007 0.000 0.251 180 I C 1.848 177.968 176.117 0.005 0.000 1.136 180 I CA 1.294 62.590 61.300 -0.005 0.000 1.425 180 I CB -1.328 36.669 38.000 -0.005 0.000 1.079 180 I HN 0.608 nan 8.210 nan 0.000 0.425 181 Q N 2.079 121.882 119.800 0.006 0.000 2.050 181 Q HA -0.016 4.319 4.340 -0.007 0.000 0.202 181 Q C 2.457 178.466 176.000 0.015 0.000 0.980 181 Q CA 2.200 58.010 55.803 0.011 0.000 0.840 181 Q CB -0.827 27.917 28.738 0.009 0.000 0.898 181 Q HN 0.689 nan 8.270 nan 0.000 0.424 182 G N -0.577 108.231 108.800 0.013 0.000 2.402 182 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.216 182 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.216 182 G C 1.390 176.300 174.900 0.018 0.000 1.162 182 G CA 1.279 46.388 45.100 0.015 0.000 0.777 182 G HN 0.316 nan 8.290 nan 0.000 0.539 183 T N 0.516 115.079 114.554 0.016 0.000 2.788 183 T HA -0.108 4.238 4.350 -0.007 0.000 0.268 183 T C 1.994 176.708 174.700 0.023 0.000 1.044 183 T CA 1.599 63.711 62.100 0.021 0.000 1.139 183 T CB -0.254 68.625 68.868 0.018 0.000 0.867 183 T HN 0.351 nan 8.240 nan 0.000 0.454 184 D N 0.446 120.859 120.400 0.022 0.000 2.178 184 D HA -0.102 4.533 4.640 -0.007 0.000 0.202 184 D C 2.222 178.542 176.300 0.033 0.000 0.974 184 D CA 0.874 54.889 54.000 0.024 0.000 0.841 184 D CB -0.116 40.697 40.800 0.020 0.000 0.953 184 D HN 0.242 nan 8.370 nan 0.000 0.478 185 Q N -0.297 119.527 119.800 0.040 0.000 2.119 185 Q HA -0.054 4.282 4.340 -0.007 0.000 0.201 185 Q C 1.965 178.017 176.000 0.086 0.000 0.972 185 Q CA 0.971 56.815 55.803 0.069 0.000 0.847 185 Q CB -0.472 28.306 28.738 0.067 0.000 0.903 185 Q HN 0.394 nan 8.270 nan 0.000 0.433 186 L N -0.566 120.683 121.223 0.044 0.000 2.093 186 L HA -0.023 4.312 4.340 -0.007 0.000 0.208 186 L C 2.038 178.929 176.870 0.035 0.000 1.085 186 L CA 1.768 56.622 54.840 0.024 0.000 0.755 186 L CB -0.373 41.689 42.059 0.005 0.000 0.904 186 L HN 0.325 nan 8.230 nan 0.000 0.435 187 M N -0.383 119.235 119.600 0.030 0.000 2.175 187 M HA -0.159 4.316 4.480 -0.007 0.000 0.264 187 M C 2.012 178.325 176.300 0.021 0.000 1.063 187 M CA 1.980 57.290 55.300 0.016 0.000 1.119 187 M CB -0.195 32.412 32.600 0.011 0.000 1.377 187 M HN 0.387 nan 8.290 nan 0.000 0.415 188 K N -1.453 118.971 120.400 0.039 0.000 2.352 188 K HA 0.028 4.344 4.320 -0.007 0.000 0.194 188 K C 0.786 177.407 176.600 0.035 0.000 1.038 188 K CA 0.003 56.306 56.287 0.025 0.000 1.023 188 K CB -0.122 32.386 32.500 0.013 0.000 0.840 188 K HN 0.194 nan 8.250 nan 0.000 0.519 189 H N 3.339 122.401 119.070 -0.014 0.000 2.972 189 H HA -0.037 4.515 4.556 -0.007 0.000 0.343 189 H C 0.760 176.080 175.328 -0.015 0.000 1.054 189 H CA 1.196 57.236 56.048 -0.013 0.000 1.412 189 H CB 1.245 30.999 29.762 -0.014 0.000 1.385 189 H HN 0.311 nan 8.280 nan 0.000 0.600 190 K N 2.940 123.216 120.400 -0.206 0.000 2.152 190 K HA -0.140 4.176 4.320 -0.007 0.000 0.206 190 K C 0.285 176.939 176.600 0.090 0.000 1.048 190 K CA 1.785 58.035 56.287 -0.062 0.000 0.933 190 K CB 0.241 32.658 32.500 -0.139 0.000 0.721 190 K HN 0.462 nan 8.250 nan 0.000 0.447 191 D N 1.142 121.720 120.400 0.297 0.000 2.349 191 D HA 0.027 4.663 4.640 -0.007 0.000 0.214 191 D C -0.208 176.144 176.300 0.087 0.000 1.063 191 D CA 0.308 54.410 54.000 0.170 0.000 0.847 191 D CB 0.462 41.357 40.800 0.158 0.000 0.933 191 D HN 0.136 nan 8.370 nan 0.000 0.513 192 T N 0.707 115.321 114.554 0.099 0.000 2.794 192 T HA 0.377 4.723 4.350 -0.007 0.000 0.296 192 T C 1.223 175.932 174.700 0.014 0.000 0.949 192 T CA -0.345 61.773 62.100 0.030 0.000 1.101 192 T CB 2.049 70.937 68.868 0.032 0.000 0.905 192 T HN -0.004 nan 8.240 nan 0.000 0.516 193 A N 3.765 126.582 122.820 -0.005 0.000 1.887 193 A HA 0.483 4.799 4.320 -0.007 0.000 0.212 193 A C 0.827 178.400 177.584 -0.018 0.000 1.198 193 A CA 0.445 52.477 52.037 -0.007 0.000 0.628 193 A CB 0.278 19.273 19.000 -0.007 0.000 0.847 193 A HN 0.591 nan 8.150 nan 0.000 0.449 194 V N -0.310 119.587 119.914 -0.029 0.000 3.087 194 V HA 0.507 4.623 4.120 -0.007 0.000 0.306 194 V C -1.915 174.149 176.094 -0.050 0.000 1.187 194 V CA -0.856 61.418 62.300 -0.043 0.000 0.999 194 V CB 2.192 33.994 31.823 -0.034 0.000 1.049 194 V HN 0.327 nan 8.190 nan 0.000 0.431 195 I N 5.240 125.767 120.570 -0.072 0.000 2.354 195 I HA 0.411 4.576 4.170 -0.007 0.000 0.292 195 I C -0.319 175.776 176.117 -0.037 0.000 0.989 195 I CA -0.454 60.810 61.300 -0.059 0.000 1.188 195 I CB 1.587 39.538 38.000 -0.082 0.000 1.342 195 I HN 0.311 nan 8.210 nan 0.000 0.457 196 L N 6.482 127.710 121.223 0.008 0.000 2.356 196 L HA 0.358 4.694 4.340 -0.007 0.000 0.282 196 L C 0.649 177.569 176.870 0.083 0.000 1.132 196 L CA -0.357 54.516 54.840 0.056 0.000 0.923 196 L CB 0.530 42.640 42.059 0.085 0.000 1.278 196 L HN 0.718 nan 8.230 nan 0.000 0.436 197 A N 2.763 125.624 122.820 0.069 0.000 2.805 197 A HA 0.372 4.687 4.320 -0.007 0.000 0.301 197 A C 0.395 178.056 177.584 0.128 0.000 1.557 197 A CA -0.190 51.900 52.037 0.088 0.000 1.254 197 A CB -0.432 18.611 19.000 0.072 0.000 1.114 197 A HN 0.572 nan 8.150 nan 0.000 0.553 198 T N 1.381 116.019 114.554 0.141 0.000 2.801 198 T HA 0.677 5.023 4.350 -0.007 0.000 0.306 198 T C 0.466 175.253 174.700 0.146 0.000 1.020 198 T CA 0.320 62.512 62.100 0.154 0.000 0.948 198 T CB 1.120 70.095 68.868 0.178 0.000 0.962 198 T HN 1.300 nan 8.240 nan 0.000 0.465 199 G N 1.734 110.617 108.800 0.139 0.000 2.323 199 G HA2 0.537 4.493 3.960 -0.007 0.000 0.291 199 G HA3 0.537 4.493 3.960 -0.007 0.000 0.291 199 G C -0.173 174.799 174.900 0.120 0.000 1.278 199 G CA -0.380 44.800 45.100 0.134 0.000 0.860 199 G HN 0.785 nan 8.290 nan 0.000 0.504 200 G N -0.853 108.012 108.800 0.110 0.000 2.683 200 G HA2 0.485 4.440 3.960 -0.007 0.000 0.260 200 G HA3 0.485 4.440 3.960 -0.007 0.000 0.260 200 G C 1.537 176.492 174.900 0.091 0.000 1.238 200 G CA 1.172 46.327 45.100 0.092 0.000 0.934 200 G HN 1.744 nan 8.290 nan 0.000 0.534 201 S N -1.032 114.714 115.700 0.077 0.000 2.447 201 S HA 0.026 4.491 4.470 -0.007 0.000 0.233 201 S C 2.305 176.948 174.600 0.072 0.000 1.006 201 S CA 1.236 59.481 58.200 0.074 0.000 0.957 201 S CB -0.156 63.079 63.200 0.058 0.000 0.773 201 S HN 0.903 nan 8.310 nan 0.000 0.507 202 A N 1.559 124.418 122.820 0.066 0.000 1.930 202 A HA 0.214 4.530 4.320 -0.007 0.000 0.215 202 A C 2.166 179.792 177.584 0.070 0.000 1.176 202 A CA 1.392 53.465 52.037 0.060 0.000 0.632 202 A CB -0.647 18.382 19.000 0.049 0.000 0.819 202 A HN 0.496 nan 8.150 nan 0.000 0.445 203 M N -0.159 119.488 119.600 0.078 0.000 2.086 203 M HA -0.073 4.403 4.480 -0.007 0.000 0.261 203 M C 1.863 178.222 176.300 0.099 0.000 1.067 203 M CA 1.774 57.123 55.300 0.081 0.000 1.116 203 M CB -0.441 32.213 32.600 0.089 0.000 1.348 203 M HN 0.109 nan 8.290 nan 0.000 0.407 204 V N -0.169 119.821 119.914 0.127 0.000 2.427 204 V HA -0.235 3.880 4.120 -0.007 0.000 0.248 204 V C 2.368 178.617 176.094 0.259 0.000 1.051 204 V CA 1.761 64.176 62.300 0.192 0.000 1.048 204 V CB -0.797 31.145 31.823 0.199 0.000 0.666 204 V HN 0.493 nan 8.190 nan 0.000 0.456 205 K N 0.097 120.600 120.400 0.171 0.000 2.097 205 K HA -0.099 4.216 4.320 -0.007 0.000 0.205 205 K C 2.217 178.900 176.600 0.140 0.000 1.050 205 K CA 1.282 57.661 56.287 0.154 0.000 0.938 205 K CB -0.259 32.293 32.500 0.087 0.000 0.718 205 K HN 0.448 nan 8.250 nan 0.000 0.442 206 A N 0.821 123.701 122.820 0.101 0.000 1.972 206 A HA -0.091 4.225 4.320 -0.007 0.000 0.219 206 A C 2.187 179.805 177.584 0.056 0.000 1.169 206 A CA 1.757 53.835 52.037 0.069 0.000 0.635 206 A CB -0.499 18.532 19.000 0.052 0.000 0.810 206 A HN 0.414 nan 8.150 nan 0.000 0.446 207 A N -1.960 120.893 122.820 0.055 0.000 2.016 207 A HA 0.065 4.381 4.320 -0.007 0.000 0.217 207 A C 1.814 179.318 177.584 -0.134 0.000 1.162 207 A CA 1.056 53.066 52.037 -0.045 0.000 0.662 207 A CB -0.546 18.406 19.000 -0.081 0.000 0.812 207 A HN 0.569 nan 8.150 nan 0.000 0.450 208 Y N 0.083 120.398 120.300 0.025 0.000 2.466 208 Y HA 0.086 4.631 4.550 -0.007 0.000 0.272 208 Y C 1.770 177.679 175.900 0.016 0.000 1.169 208 Y CA 0.838 58.950 58.100 0.020 0.000 1.285 208 Y CB 0.436 38.908 38.460 0.019 0.000 1.078 208 Y HN 0.260 nan 8.280 nan 0.000 0.523 209 S N -1.670 114.103 115.700 0.122 0.000 2.554 209 S HA -0.028 4.437 4.470 -0.007 0.000 0.226 209 S C 1.864 176.488 174.600 0.039 0.000 0.980 209 S CA 0.442 58.687 58.200 0.075 0.000 0.939 209 S CB 0.009 63.247 63.200 0.065 0.000 0.832 209 S HN 0.461 nan 8.310 nan 0.000 0.486 210 S N 1.458 117.169 115.700 0.019 0.000 2.395 210 S HA 0.291 4.756 4.470 -0.007 0.000 0.225 210 S C 1.838 176.436 174.600 -0.003 0.000 1.027 210 S CA 1.069 59.269 58.200 0.001 0.000 0.965 210 S CB -0.360 62.828 63.200 -0.020 0.000 0.812 210 S HN 0.818 nan 8.310 nan 0.000 0.482 211 G N 0.056 108.853 108.800 -0.004 0.000 2.254 211 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.225 211 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.225 211 G C 0.212 175.104 174.900 -0.014 0.000 1.003 211 G CA 0.138 45.235 45.100 -0.005 0.000 0.622 211 G HN 0.689 nan 8.290 nan 0.000 0.507 212 T N 3.697 118.235 114.554 -0.028 0.000 2.837 212 T HA 0.574 4.919 4.350 -0.007 0.000 0.285 212 T C -2.328 172.328 174.700 -0.074 0.000 0.984 212 T CA -0.853 61.224 62.100 -0.037 0.000 1.049 212 T CB 2.087 70.937 68.868 -0.031 0.000 0.947 212 T HN 0.076 nan 8.240 nan 0.000 0.472 213 P HA 0.329 nan 4.420 nan 0.000 0.265 213 P C -1.208 175.989 177.300 -0.173 0.000 1.187 213 P CA -0.080 62.965 63.100 -0.091 0.000 0.766 213 P CB 0.397 32.072 31.700 -0.041 0.000 0.820 214 A N 2.944 125.570 122.820 -0.323 0.000 2.498 214 A HA 0.733 5.049 4.320 -0.007 0.000 0.298 214 A C -1.236 176.168 177.584 -0.300 0.000 1.075 214 A CA -0.585 51.194 52.037 -0.431 0.000 0.714 214 A CB 1.182 19.710 19.000 -0.786 0.000 1.299 214 A HN 0.531 nan 8.150 nan 0.000 0.407 215 I N 0.977 121.483 120.570 -0.107 0.000 2.411 215 I HA 0.711 4.876 4.170 -0.007 0.000 0.284 215 I C 0.204 176.400 176.117 0.131 0.000 1.012 215 I CA -0.003 61.343 61.300 0.078 0.000 1.119 215 I CB 1.304 39.346 38.000 0.070 0.000 1.261 215 I HN 0.728 nan 8.210 nan 0.000 0.448 216 G N 6.108 115.088 108.800 0.300 0.000 2.471 216 G HA2 0.666 4.622 3.960 -0.007 0.000 0.332 216 G HA3 0.666 4.622 3.960 -0.007 0.000 0.332 216 G C -0.697 174.313 174.900 0.183 0.000 1.176 216 G CA -0.425 44.852 45.100 0.295 0.000 0.949 216 G HN 0.971 nan 8.290 nan 0.000 0.488 217 V N -1.493 118.513 119.914 0.154 0.000 3.096 217 V HA 1.015 5.131 4.120 -0.007 0.000 0.319 217 V C 0.499 176.670 176.094 0.128 0.000 1.103 217 V CA -0.297 62.072 62.300 0.115 0.000 1.016 217 V CB 1.473 33.377 31.823 0.134 0.000 1.090 217 V HN 1.126 nan 8.190 nan 0.000 0.449 218 G N 0.301 109.193 108.800 0.154 0.000 2.568 218 G HA2 0.763 4.719 3.960 -0.007 0.000 0.313 218 G HA3 0.763 4.719 3.960 -0.007 0.000 0.313 218 G C -2.930 172.118 174.900 0.247 0.000 1.227 218 G CA -1.746 43.462 45.100 0.180 0.000 0.979 218 G HN 0.763 nan 8.290 nan 0.000 0.486 219 P HA 0.222 nan 4.420 nan 0.000 0.268 219 P C 0.095 177.389 177.300 -0.011 0.000 1.205 219 P CA 0.102 63.242 63.100 0.067 0.000 0.771 219 P CB 1.143 32.870 31.700 0.045 0.000 0.858 220 G N 1.569 110.228 108.800 -0.235 0.000 2.377 220 G HA2 0.258 4.213 3.960 -0.007 0.000 0.316 220 G HA3 0.258 4.213 3.960 -0.007 0.000 0.316 220 G C -0.088 174.693 174.900 -0.198 0.000 1.115 220 G CA -0.250 44.548 45.100 -0.503 0.000 0.952 220 G HN 0.460 nan 8.290 nan 0.000 0.441 221 N N 1.837 120.477 118.700 -0.101 0.000 2.642 221 N HA 0.221 4.957 4.740 -0.007 0.000 0.308 221 N C 0.654 176.164 175.510 0.000 0.000 1.914 221 N CA -0.385 52.650 53.050 -0.025 0.000 0.893 221 N CB 0.537 39.030 38.487 0.010 0.000 1.322 221 N HN 0.512 nan 8.380 nan 0.000 0.490 222 G N 1.604 110.399 108.800 -0.008 0.000 2.334 222 G HA2 0.261 4.217 3.960 -0.007 0.000 0.261 222 G HA3 0.261 4.217 3.960 -0.007 0.000 0.261 222 G C -2.579 172.357 174.900 0.059 0.000 1.257 222 G CA -0.629 44.488 45.100 0.028 0.000 0.935 222 G HN 0.212 nan 8.290 nan 0.000 0.480 223 P HA 0.381 nan 4.420 nan 0.000 0.278 223 P C -0.491 176.895 177.300 0.144 0.000 1.238 223 P CA -0.306 62.854 63.100 0.100 0.000 0.794 223 P CB 1.511 33.247 31.700 0.060 0.000 0.955 224 A N 3.210 126.139 122.820 0.180 0.000 2.328 224 A HA 0.441 4.756 4.320 -0.007 0.000 0.318 224 A C -1.031 176.736 177.584 0.305 0.000 1.347 224 A CA -0.487 51.691 52.037 0.236 0.000 0.842 224 A CB -0.526 18.634 19.000 0.266 0.000 1.148 224 A HN 0.441 nan 8.150 nan 0.000 0.499 225 F N 4.697 124.723 119.950 0.127 0.000 2.438 225 F HA 0.481 5.004 4.527 -0.007 0.000 0.360 225 F C -0.153 175.715 175.800 0.113 0.000 1.118 225 F CA -1.460 56.602 58.000 0.103 0.000 1.164 225 F CB 0.211 39.277 39.000 0.110 0.000 1.131 225 F HN 0.448 nan 8.300 nan 0.000 0.527 226 I N 6.189 126.705 120.570 -0.090 0.000 2.312 226 I HA 0.204 4.370 4.170 -0.007 0.000 0.291 226 I C 0.289 175.990 176.117 -0.693 0.000 1.031 226 I CA -0.367 60.774 61.300 -0.265 0.000 1.293 226 I CB 0.779 38.749 38.000 -0.050 0.000 1.403 226 I HN 0.510 nan 8.210 nan 0.000 0.484 227 E N 6.771 126.481 120.200 -0.818 0.000 2.250 227 E HA 0.206 4.551 4.350 -0.007 0.000 0.269 227 E C 0.916 177.359 176.600 -0.262 0.000 1.018 227 E CA -0.652 55.294 56.400 -0.757 0.000 0.873 227 E CB 1.366 30.612 29.700 -0.756 0.000 1.134 227 E HN 0.673 nan 8.360 nan 0.000 0.403 228 R N 0.940 121.380 120.500 -0.099 0.000 2.249 228 R HA -0.124 4.211 4.340 -0.007 0.000 0.230 228 R C 1.471 177.743 176.300 -0.047 0.000 1.121 228 R CA 1.927 58.010 56.100 -0.028 0.000 0.997 228 R CB -0.305 30.018 30.300 0.039 0.000 0.867 228 R HN 0.352 nan 8.270 nan 0.000 0.465 229 S N 0.516 116.170 115.700 -0.077 0.000 2.470 229 S HA 0.212 4.677 4.470 -0.007 0.000 0.225 229 S C 1.153 175.705 174.600 -0.080 0.000 1.006 229 S CA -0.064 58.093 58.200 -0.071 0.000 0.934 229 S CB 0.067 63.220 63.200 -0.080 0.000 0.778 229 S HN 0.490 nan 8.310 nan 0.000 0.517 230 A N 2.699 125.455 122.820 -0.105 0.000 2.520 230 A HA 0.262 4.577 4.320 -0.007 0.000 0.235 230 A C 0.505 178.041 177.584 -0.079 0.000 1.065 230 A CA -0.268 51.714 52.037 -0.091 0.000 0.764 230 A CB -0.293 18.644 19.000 -0.104 0.000 1.002 230 A HN 0.423 nan 8.150 nan 0.000 0.502 231 N N 2.325 120.981 118.700 -0.073 0.000 2.406 231 N HA 0.001 4.737 4.740 -0.007 0.000 0.269 231 N C 1.128 176.560 175.510 -0.130 0.000 1.210 231 N CA -0.337 52.660 53.050 -0.088 0.000 0.966 231 N CB -0.219 38.221 38.487 -0.079 0.000 1.293 231 N HN 0.479 nan 8.380 nan 0.000 0.491 232 I N 4.874 125.372 120.570 -0.120 0.000 2.091 232 I HA -0.195 3.970 4.170 -0.007 0.000 0.239 232 I C -0.609 175.385 176.117 -0.204 0.000 1.061 232 I CA 1.283 62.496 61.300 -0.146 0.000 1.317 232 I CB -2.366 35.580 38.000 -0.091 0.000 1.031 232 I HN 0.399 nan 8.210 nan 0.000 0.401 233 P HA -0.167 nan 4.420 nan 0.000 0.216 233 P C 1.924 179.066 177.300 -0.263 0.000 1.153 233 P CA 1.591 64.573 63.100 -0.197 0.000 0.858 233 P CB -0.213 31.404 31.700 -0.139 0.000 0.789 234 R N -0.543 119.793 120.500 -0.273 0.000 2.115 234 R HA -0.008 4.328 4.340 -0.007 0.000 0.226 234 R C 2.059 178.005 176.300 -0.590 0.000 1.100 234 R CA 1.251 57.109 56.100 -0.404 0.000 0.980 234 R CB -0.632 29.476 30.300 -0.319 0.000 0.875 234 R HN 0.073 nan 8.270 nan 0.000 0.445 235 A N 0.247 122.785 122.820 -0.470 0.000 1.902 235 A HA -0.100 4.216 4.320 -0.007 0.000 0.217 235 A C 2.199 179.404 177.584 -0.632 0.000 1.181 235 A CA 1.390 53.010 52.037 -0.694 0.000 0.623 235 A CB -0.484 18.144 19.000 -0.620 0.000 0.818 235 A HN 0.190 nan 8.150 nan 0.000 0.443 236 V N 0.271 119.859 119.914 -0.544 0.000 2.358 236 V HA -0.257 3.859 4.120 -0.007 0.000 0.246 236 V C 2.525 178.395 176.094 -0.373 0.000 1.047 236 V CA 2.328 64.238 62.300 -0.650 0.000 1.035 236 V CB -0.645 30.663 31.823 -0.858 0.000 0.658 236 V HN 0.694 nan 8.190 nan 0.000 0.452 237 K N -0.415 119.792 120.400 -0.321 0.000 2.032 237 K HA -0.242 4.074 4.320 -0.007 0.000 0.209 237 K C 2.122 178.688 176.600 -0.057 0.000 1.048 237 K CA 2.134 58.305 56.287 -0.193 0.000 0.927 237 K CB -0.302 32.064 32.500 -0.225 0.000 0.712 237 K HN 0.656 nan 8.250 nan 0.000 0.441 238 H N -0.049 118.973 119.070 -0.080 0.000 2.321 238 H HA -0.105 4.447 4.556 -0.007 0.000 0.300 238 H C 2.276 177.623 175.328 0.030 0.000 1.087 238 H CA 1.526 57.572 56.048 -0.003 0.000 1.319 238 H CB -0.046 29.776 29.762 0.100 0.000 1.379 238 H HN 0.147 nan 8.280 nan 0.000 0.501 239 I N 0.701 121.363 120.570 0.153 0.000 2.118 239 I HA -0.315 3.850 4.170 -0.007 0.000 0.241 239 I C 2.214 178.426 176.117 0.158 0.000 1.070 239 I CA 1.307 62.715 61.300 0.179 0.000 1.327 239 I CB -0.232 37.912 38.000 0.241 0.000 1.034 239 I HN 0.226 nan 8.210 nan 0.000 0.405 240 L N -0.066 121.229 121.223 0.122 0.000 2.093 240 L HA -0.212 4.124 4.340 -0.007 0.000 0.208 240 L C 2.137 179.064 176.870 0.095 0.000 1.085 240 L CA 1.043 55.952 54.840 0.115 0.000 0.755 240 L CB -0.665 41.443 42.059 0.081 0.000 0.904 240 L HN 0.251 nan 8.230 nan 0.000 0.435 241 D N -0.567 119.883 120.400 0.082 0.000 2.106 241 D HA -0.219 4.417 4.640 -0.007 0.000 0.191 241 D C 2.370 178.722 176.300 0.086 0.000 0.997 241 D CA 1.872 55.917 54.000 0.076 0.000 0.834 241 D CB -0.084 40.751 40.800 0.060 0.000 0.956 241 D HN 0.200 nan 8.370 nan 0.000 0.448 242 S N -0.540 115.200 115.700 0.066 0.000 2.362 242 S HA -0.120 4.346 4.470 -0.007 0.000 0.221 242 S C 1.823 176.496 174.600 0.122 0.000 1.032 242 S CA 1.154 59.387 58.200 0.055 0.000 0.973 242 S CB 0.015 63.227 63.200 0.020 0.000 0.849 242 S HN -0.107 nan 8.310 nan 0.000 0.465 243 K N 1.203 121.670 120.400 0.111 0.000 2.155 243 K HA 0.021 4.337 4.320 -0.007 0.000 0.203 243 K C 2.229 178.884 176.600 0.092 0.000 1.052 243 K CA 1.856 58.200 56.287 0.096 0.000 0.948 243 K CB -1.060 31.494 32.500 0.090 0.000 0.728 243 K HN 0.671 nan 8.250 nan 0.000 0.448 244 T N -2.111 112.505 114.554 0.104 0.000 3.055 244 T HA 0.008 4.354 4.350 -0.007 0.000 0.265 244 T C 0.716 175.466 174.700 0.082 0.000 1.111 244 T CA -0.334 61.812 62.100 0.076 0.000 1.118 244 T CB -0.511 68.395 68.868 0.064 0.000 0.909 244 T HN 0.040 nan 8.240 nan 0.000 0.501 245 F N 3.540 123.480 119.950 -0.017 0.000 2.557 245 F HA 0.252 4.776 4.527 -0.005 0.000 0.384 245 F C 0.767 176.551 175.800 -0.028 0.000 1.057 245 F CA -0.418 57.562 58.000 -0.032 0.000 1.169 245 F CB -0.462 38.512 39.000 -0.044 0.000 1.070 245 F HN 0.285 nan 8.300 nan 0.000 0.554 246 D N 4.534 124.580 120.400 -0.590 0.000 2.751 246 D HA -0.358 4.277 4.640 -0.007 0.000 0.233 246 D C 0.299 176.514 176.300 -0.141 0.000 1.149 246 D CA 1.634 55.398 54.000 -0.392 0.000 0.682 246 D CB -1.490 39.049 40.800 -0.434 0.000 1.068 246 D HN 0.940 nan 8.370 nan 0.000 0.429 247 N N -1.800 116.846 118.700 -0.091 0.000 2.708 247 N HA -0.236 4.500 4.740 -0.007 0.000 0.249 247 N C 0.835 176.327 175.510 -0.031 0.000 1.097 247 N CA 0.694 53.721 53.050 -0.038 0.000 0.710 247 N CB -1.118 37.352 38.487 -0.027 0.000 1.032 247 N HN 0.762 nan 8.380 nan 0.000 0.551 248 G N -1.425 107.371 108.800 -0.006 0.000 2.137 248 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.237 248 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.237 248 G C 0.822 175.710 174.900 -0.020 0.000 1.002 248 G CA 0.891 45.995 45.100 0.005 0.000 0.702 248 G HN 0.668 nan 8.290 nan 0.000 0.515 249 T N -1.486 113.053 114.554 -0.025 0.000 3.035 249 T HA 0.314 4.660 4.350 -0.007 0.000 0.268 249 T C 1.348 176.050 174.700 0.005 0.000 1.109 249 T CA 0.842 62.919 62.100 -0.039 0.000 1.119 249 T CB 0.223 69.077 68.868 -0.024 0.000 0.900 249 T HN 0.533 nan 8.240 nan 0.000 0.503 250 I N 2.673 123.270 120.570 0.045 0.000 2.416 250 I HA 0.136 4.302 4.170 -0.007 0.000 0.288 250 I C 2.007 178.126 176.117 0.004 0.000 1.051 250 I CA -1.054 60.272 61.300 0.044 0.000 1.375 250 I CB 1.059 39.098 38.000 0.066 0.000 1.407 250 I HN 0.384 nan 8.210 nan 0.000 0.516 251 C N 2.990 122.287 119.300 -0.005 0.000 2.419 251 C HA -0.008 4.448 4.460 -0.007 0.000 0.283 251 C C 2.081 176.953 174.990 -0.197 0.000 1.373 251 C CA 0.471 59.434 59.018 -0.091 0.000 1.781 251 C CB -1.452 26.261 27.740 -0.045 0.000 1.886 251 C HN 0.857 nan 8.230 nan 0.000 0.520 252 A N 1.396 124.182 122.820 -0.057 0.000 2.307 252 A HA 0.381 4.696 4.320 -0.007 0.000 0.218 252 A C 1.260 178.828 177.584 -0.026 0.000 1.228 252 A CA 0.599 52.620 52.037 -0.027 0.000 0.857 252 A CB -0.652 18.393 19.000 0.075 0.000 0.897 252 A HN 0.775 nan 8.150 nan 0.000 0.495 253 S N 0.266 115.952 115.700 -0.024 0.000 2.576 253 S HA 0.271 4.737 4.470 -0.007 0.000 0.272 253 S C -0.178 174.430 174.600 0.012 0.000 1.352 253 S CA -0.508 57.695 58.200 0.006 0.000 1.021 253 S CB 0.430 63.645 63.200 0.024 0.000 0.887 253 S HN 0.381 nan 8.310 nan 0.000 0.542 254 E N 0.965 121.195 120.200 0.049 0.000 2.398 254 E HA 0.148 4.494 4.350 -0.007 0.000 0.263 254 E C 0.654 177.289 176.600 0.058 0.000 1.046 254 E CA -0.046 56.397 56.400 0.072 0.000 0.908 254 E CB 0.303 30.075 29.700 0.118 0.000 0.963 254 E HN 0.560 nan 8.360 nan 0.000 0.431 255 Q N 0.216 120.055 119.800 0.066 0.000 2.245 255 Q HA 0.169 4.504 4.340 -0.007 0.000 0.250 255 Q C -0.335 175.725 176.000 0.100 0.000 0.830 255 Q CA 0.281 56.126 55.803 0.069 0.000 0.950 255 Q CB 0.909 29.679 28.738 0.054 0.000 1.124 255 Q HN 0.554 nan 8.270 nan 0.000 0.502 256 S N -1.279 114.492 115.700 0.118 0.000 2.607 256 S HA 0.708 5.174 4.470 -0.007 0.000 0.273 256 S C -0.598 174.069 174.600 0.113 0.000 1.148 256 S CA -0.768 57.517 58.200 0.142 0.000 0.833 256 S CB 2.161 65.550 63.200 0.314 0.000 1.130 256 S HN -0.139 nan 8.310 nan 0.000 0.470 257 V N 1.263 121.196 119.914 0.031 0.000 2.581 257 V HA 0.710 4.825 4.120 -0.007 0.000 0.303 257 V C -0.740 175.273 176.094 -0.135 0.000 1.041 257 V CA -0.626 61.650 62.300 -0.041 0.000 0.907 257 V CB 1.665 33.404 31.823 -0.140 0.000 0.994 257 V HN 0.831 nan 8.190 nan 0.000 0.442 258 V N 4.966 124.892 119.914 0.020 0.000 2.531 258 V HA 0.615 4.730 4.120 -0.007 0.000 0.301 258 V C -0.233 175.983 176.094 0.204 0.000 1.034 258 V CA -0.528 61.823 62.300 0.085 0.000 0.865 258 V CB 1.986 33.903 31.823 0.157 0.000 0.995 258 V HN 0.776 nan 8.190 nan 0.000 0.424 259 V N 1.629 121.595 119.914 0.086 0.000 3.019 259 V HA 0.714 4.830 4.120 -0.007 0.000 0.317 259 V C -0.214 176.053 176.094 0.289 0.000 1.094 259 V CA -0.854 61.563 62.300 0.196 0.000 1.000 259 V CB 1.939 33.841 31.823 0.132 0.000 1.060 259 V HN 0.825 nan 8.190 nan 0.000 0.443 260 E N 0.709 121.092 120.200 0.305 0.000 2.314 260 E HA 0.326 4.671 4.350 -0.007 0.000 0.262 260 E C 0.765 177.465 176.600 0.166 0.000 1.093 260 E CA -0.494 56.054 56.400 0.246 0.000 0.908 260 E CB 1.534 31.390 29.700 0.259 0.000 1.091 260 E HN 0.723 nan 8.360 nan 0.000 0.425 261 R N 1.210 121.789 120.500 0.131 0.000 2.096 261 R HA -0.163 4.172 4.340 -0.007 0.000 0.235 261 R C 1.828 178.183 176.300 0.092 0.000 1.127 261 R CA 1.967 58.129 56.100 0.104 0.000 0.968 261 R CB -0.392 29.955 30.300 0.078 0.000 0.861 261 R HN 0.501 nan 8.270 nan 0.000 0.440 262 V N -0.691 119.277 119.914 0.089 0.000 2.594 262 V HA -0.122 3.994 4.120 -0.007 0.000 0.253 262 V C 1.620 177.757 176.094 0.071 0.000 1.069 262 V CA 1.839 64.181 62.300 0.071 0.000 1.082 262 V CB -0.690 31.174 31.823 0.068 0.000 0.680 262 V HN 0.282 nan 8.190 nan 0.000 0.469 263 N N 0.683 119.439 118.700 0.093 0.000 2.305 263 N HA -0.028 4.708 4.740 -0.007 0.000 0.179 263 N C 1.758 177.342 175.510 0.124 0.000 1.019 263 N CA 1.400 54.507 53.050 0.095 0.000 0.869 263 N CB -0.285 38.265 38.487 0.104 0.000 1.000 263 N HN 0.571 nan 8.380 nan 0.000 0.431 264 K N 1.248 121.741 120.400 0.155 0.000 2.049 264 K HA -0.251 4.065 4.320 -0.007 0.000 0.219 264 K C 1.758 178.438 176.600 0.133 0.000 1.056 264 K CA 1.876 58.288 56.287 0.208 0.000 0.946 264 K CB -0.128 32.482 32.500 0.184 0.000 0.723 264 K HN 0.217 nan 8.250 nan 0.000 0.453 265 E N -0.870 119.365 120.200 0.059 0.000 2.077 265 E HA -0.187 4.158 4.350 -0.007 0.000 0.193 265 E C 1.769 178.371 176.600 0.004 0.000 0.989 265 E CA 1.057 57.456 56.400 -0.001 0.000 0.800 265 E CB -0.064 29.631 29.700 -0.008 0.000 0.746 265 E HN 0.476 nan 8.360 nan 0.000 0.452 266 A N 0.186 123.026 122.820 0.034 0.000 1.930 266 A HA -0.060 4.255 4.320 -0.007 0.000 0.215 266 A C 2.318 179.938 177.584 0.060 0.000 1.176 266 A CA 0.798 52.852 52.037 0.028 0.000 0.632 266 A CB -0.278 18.734 19.000 0.020 0.000 0.819 266 A HN 0.177 nan 8.150 nan 0.000 0.445 267 V N 0.360 120.352 119.914 0.129 0.000 2.307 267 V HA -0.248 3.868 4.120 -0.007 0.000 0.245 267 V C 2.401 178.719 176.094 0.373 0.000 1.045 267 V CA 1.947 64.395 62.300 0.247 0.000 1.024 267 V CB -0.687 31.359 31.823 0.372 0.000 0.651 267 V HN 0.564 nan 8.190 nan 0.000 0.449 268 I N 0.570 121.273 120.570 0.222 0.000 2.208 268 I HA -0.262 3.904 4.170 -0.007 0.000 0.245 268 I C 2.676 178.791 176.117 -0.004 0.000 1.097 268 I CA 1.524 62.795 61.300 -0.048 0.000 1.363 268 I CB -0.590 37.075 38.000 -0.558 0.000 1.051 268 I HN 0.298 nan 8.210 nan 0.000 0.413 269 A N 0.322 123.134 122.820 -0.012 0.000 1.902 269 A HA -0.269 4.046 4.320 -0.007 0.000 0.217 269 A C 2.219 179.832 177.584 0.049 0.000 1.181 269 A CA 2.129 54.164 52.037 -0.003 0.000 0.623 269 A CB -0.507 18.482 19.000 -0.019 0.000 0.818 269 A HN 0.405 nan 8.150 nan 0.000 0.443 270 E N -0.965 119.269 120.200 0.056 0.000 2.107 270 E HA -0.070 4.275 4.350 -0.007 0.000 0.191 270 E C 1.532 178.141 176.600 0.016 0.000 0.982 270 E CA 0.933 57.330 56.400 -0.004 0.000 0.809 270 E CB -0.425 29.224 29.700 -0.085 0.000 0.756 270 E HN 0.521 nan 8.360 nan 0.000 0.459 271 F N 0.976 120.993 119.950 0.111 0.000 2.095 271 F HA -0.140 4.382 4.527 -0.007 0.000 0.298 271 F C 2.399 178.283 175.800 0.141 0.000 1.104 271 F CA 1.684 59.772 58.000 0.147 0.000 1.232 271 F CB -0.278 38.882 39.000 0.267 0.000 0.987 271 F HN -0.011 nan 8.300 nan 0.000 0.475 272 R N 0.037 120.770 120.500 0.388 0.000 2.083 272 R HA -0.211 4.125 4.340 -0.007 0.000 0.237 272 R C 2.263 178.643 176.300 0.132 0.000 1.137 272 R CA 1.625 57.869 56.100 0.241 0.000 0.951 272 R CB -0.528 29.871 30.300 0.164 0.000 0.851 272 R HN 0.239 nan 8.270 nan 0.000 0.434 273 K N 0.841 121.292 120.400 0.086 0.000 2.152 273 K HA -0.182 4.134 4.320 -0.007 0.000 0.206 273 K C 1.665 178.280 176.600 0.026 0.000 1.048 273 K CA 1.422 57.731 56.287 0.037 0.000 0.933 273 K CB 0.150 32.654 32.500 0.006 0.000 0.721 273 K HN 0.268 nan 8.250 nan 0.000 0.447 274 Q N -1.808 118.010 119.800 0.030 0.000 2.319 274 Q HA 0.084 4.420 4.340 -0.007 0.000 0.202 274 Q C 0.611 176.638 176.000 0.045 0.000 0.896 274 Q CA 0.510 56.318 55.803 0.009 0.000 0.942 274 Q CB 1.305 30.011 28.738 -0.054 0.000 1.083 274 Q HN 0.585 nan 8.270 nan 0.000 0.510 275 G N 0.284 109.134 108.800 0.083 0.000 2.367 275 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.181 275 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.181 275 G C 0.186 175.150 174.900 0.107 0.000 1.000 275 G CA -0.248 44.900 45.100 0.081 0.000 0.693 275 G HN 0.398 nan 8.290 nan 0.000 0.480 276 A N 0.371 123.284 122.820 0.154 0.000 2.462 276 A HA 0.585 4.901 4.320 -0.007 0.000 0.243 276 A C -0.102 177.541 177.584 0.098 0.000 1.076 276 A CA 0.559 52.651 52.037 0.092 0.000 0.773 276 A CB 0.212 19.271 19.000 0.097 0.000 1.010 276 A HN 1.117 nan 8.150 nan 0.000 0.493 277 H N 1.313 120.318 119.070 -0.108 0.000 2.551 277 H HA 0.555 5.106 4.556 -0.007 0.000 0.321 277 H C -1.451 173.768 175.328 -0.181 0.000 1.028 277 H CA -0.775 55.238 56.048 -0.059 0.000 1.215 277 H CB 0.338 30.077 29.762 -0.039 0.000 1.414 277 H HN 0.459 nan 8.280 nan 0.000 0.480 278 F N 5.433 125.070 119.950 -0.522 0.000 2.420 278 F HA 0.223 4.746 4.527 -0.006 0.000 0.352 278 F C 0.022 175.472 175.800 -0.583 0.000 1.108 278 F CA -0.573 57.138 58.000 -0.482 0.000 1.162 278 F CB 0.715 39.477 39.000 -0.396 0.000 1.118 278 F HN 0.331 nan 8.300 nan 0.000 0.510 279 L N 3.250 124.315 121.223 -0.264 0.000 2.371 279 L HA 0.273 4.608 4.340 -0.007 0.000 0.272 279 L C 0.679 177.481 176.870 -0.113 0.000 1.124 279 L CA -0.646 54.083 54.840 -0.185 0.000 0.816 279 L CB 0.974 42.957 42.059 -0.127 0.000 1.129 279 L HN 0.694 nan 8.230 nan 0.000 0.448 280 S N 0.024 115.678 115.700 -0.077 0.000 2.589 280 S HA -0.043 4.423 4.470 -0.007 0.000 0.265 280 S C 0.800 175.376 174.600 -0.040 0.000 1.342 280 S CA -0.451 57.718 58.200 -0.052 0.000 1.005 280 S CB 1.054 64.237 63.200 -0.028 0.000 0.909 280 S HN 0.730 nan 8.310 nan 0.000 0.555 281 D N 1.592 121.973 120.400 -0.032 0.000 2.133 281 D HA -0.135 4.501 4.640 -0.007 0.000 0.195 281 D C 2.125 178.427 176.300 0.003 0.000 0.997 281 D CA 1.945 55.934 54.000 -0.018 0.000 0.840 281 D CB -0.773 40.019 40.800 -0.014 0.000 0.947 281 D HN 0.712 nan 8.370 nan 0.000 0.452 282 A N 1.098 123.920 122.820 0.003 0.000 1.865 282 A HA -0.230 4.086 4.320 -0.007 0.000 0.217 282 A C 2.078 179.677 177.584 0.025 0.000 1.191 282 A CA 2.291 54.336 52.037 0.014 0.000 0.623 282 A CB -0.803 18.202 19.000 0.009 0.000 0.826 282 A HN 0.570 nan 8.150 nan 0.000 0.444 283 E N -0.229 119.983 120.200 0.020 0.000 2.208 283 E HA 0.059 4.404 4.350 -0.007 0.000 0.193 283 E C 1.998 178.632 176.600 0.057 0.000 0.988 283 E CA 0.869 57.288 56.400 0.032 0.000 0.828 283 E CB -0.428 29.289 29.700 0.028 0.000 0.763 283 E HN 0.478 nan 8.360 nan 0.000 0.478 284 A N 1.857 124.700 122.820 0.038 0.000 1.908 284 A HA -0.120 4.195 4.320 -0.007 0.000 0.218 284 A C 2.514 180.222 177.584 0.206 0.000 1.181 284 A CA 1.569 53.651 52.037 0.075 0.000 0.627 284 A CB -0.792 18.180 19.000 -0.048 0.000 0.818 284 A HN 0.183 nan 8.150 nan 0.000 0.445 285 V N -0.291 119.697 119.914 0.124 0.000 2.307 285 V HA -0.302 3.814 4.120 -0.007 0.000 0.245 285 V C 2.704 178.858 176.094 0.100 0.000 1.045 285 V CA 2.271 64.637 62.300 0.111 0.000 1.024 285 V CB -0.802 31.060 31.823 0.066 0.000 0.651 285 V HN 0.746 nan 8.190 nan 0.000 0.449 286 Q N -0.685 119.166 119.800 0.085 0.000 2.084 286 Q HA -0.249 4.087 4.340 -0.007 0.000 0.202 286 Q C 2.231 178.295 176.000 0.107 0.000 0.978 286 Q CA 2.019 57.867 55.803 0.076 0.000 0.844 286 Q CB -0.153 28.613 28.738 0.047 0.000 0.898 286 Q HN 0.552 nan 8.270 nan 0.000 0.426 287 L N 0.033 121.336 121.223 0.133 0.000 2.109 287 L HA 0.046 4.382 4.340 -0.007 0.000 0.207 287 L C 2.058 179.023 176.870 0.158 0.000 1.086 287 L CA 2.170 57.117 54.840 0.177 0.000 0.760 287 L CB -1.010 41.171 42.059 0.204 0.000 0.910 287 L HN 0.241 nan 8.230 nan 0.000 0.437 288 G N -0.081 108.783 108.800 0.107 0.000 2.529 288 G HA2 -0.315 3.640 3.960 -0.007 0.000 0.219 288 G HA3 -0.315 3.640 3.960 -0.007 0.000 0.219 288 G C 1.580 176.443 174.900 -0.061 0.000 1.177 288 G CA 0.972 46.002 45.100 -0.117 0.000 0.773 288 G HN 0.312 nan 8.290 nan 0.000 0.573 289 K N 0.059 120.474 120.400 0.026 0.000 2.103 289 K HA -0.061 4.255 4.320 -0.007 0.000 0.207 289 K C 2.073 178.702 176.600 0.049 0.000 1.048 289 K CA 0.828 57.133 56.287 0.030 0.000 0.930 289 K CB -0.755 31.779 32.500 0.057 0.000 0.716 289 K HN 0.460 nan 8.250 nan 0.000 0.444 290 F N 2.554 122.483 119.950 -0.034 0.000 2.084 290 F HA -0.103 4.419 4.527 -0.009 0.000 0.296 290 F C 1.986 177.761 175.800 -0.040 0.000 1.111 290 F CA 1.138 59.122 58.000 -0.026 0.000 1.224 290 F CB -0.177 38.817 39.000 -0.011 0.000 0.991 290 F HN -0.036 nan 8.300 nan 0.000 0.471 291 I N -0.243 120.269 120.570 -0.097 0.000 2.676 291 I HA 0.015 4.181 4.170 -0.007 0.000 0.259 291 I C 0.159 176.143 176.117 -0.221 0.000 1.194 291 I CA 0.713 61.889 61.300 -0.208 0.000 1.473 291 I CB -0.894 37.066 38.000 -0.068 0.000 1.096 291 I HN 0.118 nan 8.210 nan 0.000 0.443 292 L N 2.765 123.877 121.223 -0.184 0.000 2.257 292 L HA 0.444 4.780 4.340 -0.007 0.000 0.290 292 L C 0.158 176.946 176.870 -0.136 0.000 1.044 292 L CA -0.227 54.526 54.840 -0.145 0.000 0.810 292 L CB 0.833 42.820 42.059 -0.119 0.000 1.193 292 L HN 0.109 nan 8.230 nan 0.000 0.425 293 R N 5.192 125.616 120.500 -0.126 0.000 2.531 293 R HA 0.339 4.675 4.340 -0.007 0.000 0.273 293 R C -1.457 174.805 176.300 -0.065 0.000 1.070 293 R CA -1.169 54.868 56.100 -0.104 0.000 1.112 293 R CB 0.524 30.765 30.300 -0.100 0.000 1.049 293 R HN 0.447 nan 8.270 nan 0.000 0.508 294 P HA -0.231 nan 4.420 nan 0.000 0.218 294 P C 0.162 177.447 177.300 -0.025 0.000 1.154 294 P CA 1.436 64.518 63.100 -0.031 0.000 0.872 294 P CB 0.030 31.716 31.700 -0.024 0.000 0.790 295 N N -1.260 117.425 118.700 -0.025 0.000 2.515 295 N HA -0.010 4.726 4.740 -0.007 0.000 0.191 295 N C 1.278 176.778 175.510 -0.017 0.000 1.182 295 N CA 1.166 54.205 53.050 -0.018 0.000 0.879 295 N CB -0.875 37.603 38.487 -0.015 0.000 0.984 295 N HN 0.263 nan 8.380 nan 0.000 0.453 296 G N -0.121 108.664 108.800 -0.025 0.000 2.225 296 G HA2 -0.332 3.623 3.960 -0.007 0.000 0.254 296 G HA3 -0.332 3.623 3.960 -0.007 0.000 0.254 296 G C 0.157 175.040 174.900 -0.028 0.000 0.988 296 G CA 0.502 45.588 45.100 -0.023 0.000 0.625 296 G HN 0.819 nan 8.290 nan 0.000 0.527 297 S N 1.035 116.716 115.700 -0.032 0.000 2.603 297 S HA 0.767 5.233 4.470 -0.007 0.000 0.268 297 S C 0.639 175.204 174.600 -0.058 0.000 1.317 297 S CA -0.602 57.578 58.200 -0.033 0.000 1.012 297 S CB 1.158 64.343 63.200 -0.025 0.000 0.926 297 S HN 0.280 nan 8.310 nan 0.000 0.539 298 M N 2.800 122.366 119.600 -0.057 0.000 2.235 298 M HA 0.265 4.741 4.480 -0.007 0.000 0.351 298 M C 0.288 176.530 176.300 -0.097 0.000 1.178 298 M CA -0.476 54.775 55.300 -0.082 0.000 1.143 298 M CB 0.002 32.564 32.600 -0.064 0.000 1.530 298 M HN 0.760 nan 8.290 nan 0.000 0.461 299 N N 4.510 123.118 118.700 -0.154 0.000 2.438 299 N HA 0.108 4.844 4.740 -0.007 0.000 0.267 299 N C -1.933 173.511 175.510 -0.110 0.000 1.222 299 N CA -1.292 51.641 53.050 -0.194 0.000 0.930 299 N CB 0.866 39.096 38.487 -0.428 0.000 1.083 299 N HN 0.291 nan 8.380 nan 0.000 0.476 300 P HA 0.030 nan 4.420 nan 0.000 0.230 300 P C 0.665 177.980 177.300 0.025 0.000 1.158 300 P CA 0.491 63.582 63.100 -0.015 0.000 0.769 300 P CB 0.179 31.897 31.700 0.030 0.000 0.807 301 A N 0.641 123.490 122.820 0.049 0.000 2.070 301 A HA -0.160 4.156 4.320 -0.007 0.000 0.220 301 A C 2.024 179.739 177.584 0.219 0.000 1.159 301 A CA 1.376 53.515 52.037 0.170 0.000 0.656 301 A CB -1.468 17.679 19.000 0.244 0.000 0.800 301 A HN 0.389 nan 8.150 nan 0.000 0.453 302 I N -2.836 117.827 120.570 0.156 0.000 2.876 302 I HA 0.082 4.248 4.170 -0.007 0.000 0.264 302 I C 0.221 176.331 176.117 -0.011 0.000 1.204 302 I CA -0.024 61.360 61.300 0.141 0.000 1.485 302 I CB -0.484 37.602 38.000 0.144 0.000 1.103 302 I HN -0.103 nan 8.210 nan 0.000 0.446 303 V N 4.230 124.067 119.914 -0.129 0.000 2.475 303 V HA 0.135 4.251 4.120 -0.007 0.000 0.292 303 V C 1.547 177.312 176.094 -0.548 0.000 1.003 303 V CA 1.177 63.250 62.300 -0.379 0.000 1.120 303 V CB -0.532 30.957 31.823 -0.556 0.000 0.937 303 V HN 0.780 nan 8.190 nan 0.000 0.476 304 G N 3.901 112.465 108.800 -0.393 0.000 2.203 304 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.263 304 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.263 304 G C 0.199 175.055 174.900 -0.073 0.000 1.012 304 G CA 0.189 45.140 45.100 -0.249 0.000 0.749 304 G HN 0.550 nan 8.290 nan 0.000 0.512 305 K N 0.495 120.851 120.400 -0.074 0.000 2.118 305 K HA 0.617 4.932 4.320 -0.007 0.000 0.254 305 K C 0.925 177.527 176.600 0.004 0.000 0.961 305 K CA 0.038 56.283 56.287 -0.069 0.000 0.876 305 K CB 1.584 34.025 32.500 -0.099 0.000 1.077 305 K HN 0.497 nan 8.250 nan 0.000 0.440 306 S N -0.382 115.335 115.700 0.030 0.000 2.593 306 S HA 0.058 4.524 4.470 -0.007 0.000 0.269 306 S C 1.539 176.186 174.600 0.079 0.000 1.334 306 S CA -0.677 57.556 58.200 0.055 0.000 1.015 306 S CB 0.696 63.935 63.200 0.064 0.000 0.912 306 S HN 0.256 nan 8.310 nan 0.000 0.541 307 V N 1.692 121.635 119.914 0.048 0.000 2.324 307 V HA -0.195 3.920 4.120 -0.007 0.000 0.250 307 V C 2.867 178.979 176.094 0.031 0.000 1.060 307 V CA 2.085 64.406 62.300 0.036 0.000 1.042 307 V CB -0.990 30.842 31.823 0.015 0.000 0.650 307 V HN 0.813 nan 8.190 nan 0.000 0.450 308 Q N -0.843 118.977 119.800 0.033 0.000 2.119 308 Q HA -0.206 4.130 4.340 -0.007 0.000 0.201 308 Q C 2.149 178.166 176.000 0.029 0.000 0.972 308 Q CA 2.084 57.896 55.803 0.016 0.000 0.847 308 Q CB -0.537 28.212 28.738 0.018 0.000 0.903 308 Q HN 0.876 nan 8.270 nan 0.000 0.433 309 H N 0.315 119.378 119.070 -0.012 0.000 2.326 309 H HA -0.012 4.539 4.556 -0.008 0.000 0.301 309 H C 2.001 177.308 175.328 -0.035 0.000 1.081 309 H CA 1.677 57.721 56.048 -0.008 0.000 1.334 309 H CB -0.067 29.709 29.762 0.022 0.000 1.385 309 H HN 0.120 nan 8.280 nan 0.000 0.504 310 I N 0.330 120.964 120.570 0.107 0.000 2.179 310 I HA -0.251 3.914 4.170 -0.007 0.000 0.242 310 I C 2.759 178.789 176.117 -0.145 0.000 1.088 310 I CA 0.993 62.303 61.300 0.017 0.000 1.357 310 I CB -0.492 37.564 38.000 0.093 0.000 1.051 310 I HN 0.440 nan 8.210 nan 0.000 0.409 311 A N 0.817 123.581 122.820 -0.092 0.000 1.908 311 A HA -0.283 4.032 4.320 -0.007 0.000 0.218 311 A C 2.135 179.614 177.584 -0.174 0.000 1.181 311 A CA 2.330 54.298 52.037 -0.114 0.000 0.627 311 A CB -0.794 18.166 19.000 -0.067 0.000 0.818 311 A HN 0.446 nan 8.150 nan 0.000 0.445 312 N N 0.126 118.716 118.700 -0.184 0.000 2.084 312 N HA -0.074 4.662 4.740 -0.007 0.000 0.190 312 N C 1.647 176.996 175.510 -0.269 0.000 1.030 312 N CA 1.553 54.483 53.050 -0.200 0.000 0.849 312 N CB -0.434 37.935 38.487 -0.197 0.000 1.012 312 N HN 0.502 nan 8.380 nan 0.000 0.423 313 L N -0.035 120.959 121.223 -0.381 0.000 2.046 313 L HA -0.082 4.253 4.340 -0.007 0.000 0.208 313 L C 2.057 178.481 176.870 -0.745 0.000 1.077 313 L CA 1.323 55.870 54.840 -0.488 0.000 0.747 313 L CB -0.468 41.303 42.059 -0.480 0.000 0.896 313 L HN 0.146 nan 8.230 nan 0.000 0.432 314 A N -0.600 121.738 122.820 -0.803 0.000 2.238 314 A HA 0.277 4.592 4.320 -0.007 0.000 0.208 314 A C 1.702 179.124 177.584 -0.269 0.000 1.177 314 A CA 0.720 52.358 52.037 -0.664 0.000 0.804 314 A CB -0.383 18.331 19.000 -0.476 0.000 0.823 314 A HN 0.542 nan 8.150 nan 0.000 0.482 315 G N -1.103 107.564 108.800 -0.222 0.000 2.143 315 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.248 315 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.248 315 G C 0.073 174.923 174.900 -0.082 0.000 0.991 315 G CA 0.436 45.463 45.100 -0.121 0.000 0.689 315 G HN 0.446 nan 8.290 nan 0.000 0.522 316 L N -0.314 120.855 121.223 -0.090 0.000 2.431 316 L HA 0.745 5.081 4.340 -0.007 0.000 0.260 316 L C 0.456 177.298 176.870 -0.047 0.000 1.098 316 L CA -0.625 54.187 54.840 -0.047 0.000 0.800 316 L CB 1.561 43.603 42.059 -0.028 0.000 1.210 316 L HN 0.080 nan 8.230 nan 0.000 0.465 317 T N 1.102 115.640 114.554 -0.026 0.000 2.864 317 T HA 0.516 4.862 4.350 -0.007 0.000 0.299 317 T C -0.664 174.004 174.700 -0.053 0.000 1.011 317 T CA -0.316 61.760 62.100 -0.040 0.000 0.975 317 T CB 1.556 70.405 68.868 -0.031 0.000 0.962 317 T HN 0.195 nan 8.240 nan 0.000 0.448 318 V N 5.671 125.520 119.914 -0.108 0.000 2.588 318 V HA 0.446 4.562 4.120 -0.007 0.000 0.304 318 V C -2.274 173.670 176.094 -0.249 0.000 1.042 318 V CA -2.266 59.886 62.300 -0.247 0.000 0.877 318 V CB 2.080 33.794 31.823 -0.181 0.000 0.996 318 V HN 0.650 nan 8.190 nan 0.000 0.425 319 P HA 0.057 nan 4.420 nan 0.000 0.264 319 P C 0.738 177.953 177.300 -0.141 0.000 1.183 319 P CA 0.281 63.261 63.100 -0.199 0.000 0.763 319 P CB 0.681 32.260 31.700 -0.203 0.000 0.807 320 A N 3.619 126.389 122.820 -0.083 0.000 1.986 320 A HA -0.242 4.074 4.320 -0.007 0.000 0.220 320 A C 1.573 179.132 177.584 -0.043 0.000 1.171 320 A CA 2.257 54.262 52.037 -0.053 0.000 0.640 320 A CB -1.217 17.762 19.000 -0.034 0.000 0.811 320 A HN 0.705 nan 8.150 nan 0.000 0.451 321 D N -0.499 119.876 120.400 -0.042 0.000 2.349 321 D HA 0.353 4.989 4.640 -0.007 0.000 0.224 321 D C 0.618 176.909 176.300 -0.017 0.000 1.029 321 D CA 0.434 54.420 54.000 -0.023 0.000 0.879 321 D CB -0.300 40.492 40.800 -0.013 0.000 0.906 321 D HN 0.398 nan 8.370 nan 0.000 0.528 322 A N 0.656 123.454 122.820 -0.037 0.000 2.451 322 A HA 0.261 4.577 4.320 -0.007 0.000 0.266 322 A C 1.205 178.792 177.584 0.005 0.000 1.119 322 A CA -0.463 51.565 52.037 -0.015 0.000 0.786 322 A CB 0.285 19.247 19.000 -0.064 0.000 1.061 322 A HN 0.205 nan 8.150 nan 0.000 0.503 323 R N 1.455 121.971 120.500 0.027 0.000 2.090 323 R HA 0.123 4.459 4.340 -0.007 0.000 0.219 323 R C 0.479 176.796 176.300 0.030 0.000 1.100 323 R CA 1.487 57.604 56.100 0.029 0.000 0.991 323 R CB -0.101 30.225 30.300 0.043 0.000 0.893 323 R HN 0.774 nan 8.270 nan 0.000 0.443 324 V N -1.825 118.104 119.914 0.025 0.000 3.078 324 V HA 0.479 4.594 4.120 -0.007 0.000 0.311 324 V C -0.794 175.277 176.094 -0.038 0.000 1.138 324 V CA -1.252 61.045 62.300 -0.004 0.000 1.007 324 V CB 2.230 34.044 31.823 -0.015 0.000 1.045 324 V HN -0.053 nan 8.190 nan 0.000 0.432 325 L N 3.477 124.670 121.223 -0.049 0.000 2.275 325 L HA 0.612 4.948 4.340 -0.007 0.000 0.288 325 L C -0.607 176.128 176.870 -0.226 0.000 1.046 325 L CA -0.323 54.465 54.840 -0.085 0.000 0.805 325 L CB 1.426 43.480 42.059 -0.007 0.000 1.193 325 L HN 0.562 nan 8.230 nan 0.000 0.426 326 I N 3.049 123.367 120.570 -0.420 0.000 2.418 326 I HA 0.494 4.660 4.170 -0.007 0.000 0.287 326 I C -0.087 175.728 176.117 -0.503 0.000 1.008 326 I CA -0.363 60.591 61.300 -0.578 0.000 1.104 326 I CB 1.975 39.311 38.000 -1.106 0.000 1.264 326 I HN 0.624 nan 8.210 nan 0.000 0.438 327 A N 6.042 128.566 122.820 -0.492 0.000 2.304 327 A HA 0.507 4.823 4.320 -0.007 0.000 0.323 327 A C -0.205 177.146 177.584 -0.387 0.000 1.195 327 A CA -0.591 51.122 52.037 -0.540 0.000 0.826 327 A CB 0.580 18.921 19.000 -1.098 0.000 1.184 327 A HN 0.713 nan 8.150 nan 0.000 0.496 328 E N 1.003 121.078 120.200 -0.208 0.000 2.384 328 E HA 0.264 4.610 4.350 -0.007 0.000 0.266 328 E C -0.509 175.964 176.600 -0.211 0.000 1.012 328 E CA 0.286 56.625 56.400 -0.101 0.000 0.901 328 E CB 0.779 30.468 29.700 -0.017 0.000 0.967 328 E HN 0.582 nan 8.360 nan 0.000 0.435 329 E N 0.559 120.574 120.200 -0.308 0.000 2.383 329 E HA 0.213 4.559 4.350 -0.007 0.000 0.275 329 E C -0.368 176.089 176.600 -0.238 0.000 0.918 329 E CA -0.468 55.724 56.400 -0.347 0.000 0.764 329 E CB 1.530 30.890 29.700 -0.567 0.000 1.252 329 E HN 0.406 nan 8.360 nan 0.000 0.449 330 T N -0.951 113.623 114.554 0.033 0.000 2.964 330 T HA 0.406 4.751 4.350 -0.007 0.000 0.250 330 T C 0.302 175.164 174.700 0.270 0.000 0.982 330 T CA -0.127 62.089 62.100 0.195 0.000 0.959 330 T CB 0.179 69.109 68.868 0.104 0.000 1.141 330 T HN 0.228 nan 8.240 nan 0.000 0.494 331 K N 0.912 121.443 120.400 0.219 0.000 2.211 331 K HA 0.771 5.087 4.320 -0.007 0.000 0.237 331 K C -1.364 175.316 176.600 0.134 0.000 1.002 331 K CA -0.970 55.397 56.287 0.132 0.000 0.885 331 K CB 2.488 35.027 32.500 0.066 0.000 1.136 331 K HN -0.055 nan 8.250 nan 0.000 0.448 332 V N 0.424 120.326 119.914 -0.020 0.000 2.577 332 V HA 0.736 4.852 4.120 -0.007 0.000 0.303 332 V C -0.076 175.823 176.094 -0.325 0.000 1.042 332 V CA -0.584 61.625 62.300 -0.151 0.000 0.872 332 V CB 1.414 33.087 31.823 -0.250 0.000 0.998 332 V HN 1.069 nan 8.190 nan 0.000 0.423 333 G N 2.426 111.073 108.800 -0.255 0.000 2.313 333 G HA2 0.562 4.518 3.960 -0.007 0.000 0.296 333 G HA3 0.562 4.518 3.960 -0.007 0.000 0.296 333 G C 0.338 175.210 174.900 -0.046 0.000 1.356 333 G CA 0.236 45.208 45.100 -0.214 0.000 0.833 333 G HN 0.949 nan 8.290 nan 0.000 0.552 334 A N -0.634 122.197 122.820 0.018 0.000 2.015 334 A HA 0.112 4.428 4.320 -0.007 0.000 0.219 334 A C 1.811 179.393 177.584 -0.003 0.000 1.163 334 A CA 2.102 54.155 52.037 0.027 0.000 0.646 334 A CB -0.297 18.730 19.000 0.045 0.000 0.806 334 A HN 0.530 nan 8.150 nan 0.000 0.448 335 K N -0.942 119.452 120.400 -0.010 0.000 2.372 335 K HA 0.370 4.686 4.320 -0.007 0.000 0.200 335 K C -0.726 175.857 176.600 -0.030 0.000 1.022 335 K CA 0.109 56.385 56.287 -0.020 0.000 1.125 335 K CB 0.430 32.924 32.500 -0.010 0.000 0.855 335 K HN 0.352 nan 8.250 nan 0.000 0.524 336 I N 2.015 122.567 120.570 -0.029 0.000 2.412 336 I HA 0.181 4.347 4.170 -0.007 0.000 0.279 336 I C -1.988 174.101 176.117 -0.046 0.000 1.063 336 I CA -2.290 58.998 61.300 -0.020 0.000 1.193 336 I CB 1.573 39.582 38.000 0.015 0.000 1.370 336 I HN -0.097 nan 8.210 nan 0.000 0.479 337 P HA -0.146 nan 4.420 nan 0.000 0.218 337 P C 1.144 178.323 177.300 -0.200 0.000 1.149 337 P CA 1.442 64.407 63.100 -0.224 0.000 0.817 337 P CB 0.029 31.495 31.700 -0.390 0.000 0.785 338 Y N 0.365 120.670 120.300 0.007 0.000 2.373 338 Y HA -0.061 4.485 4.550 -0.007 0.000 0.293 338 Y C 2.334 178.264 175.900 0.049 0.000 1.129 338 Y CA 1.240 59.342 58.100 0.002 0.000 1.226 338 Y CB -1.432 37.000 38.460 -0.047 0.000 1.000 338 Y HN 0.043 nan 8.280 nan 0.000 0.549 339 S N 0.081 115.900 115.700 0.199 0.000 2.720 339 S HA 0.150 4.615 4.470 -0.007 0.000 0.222 339 S C 0.521 175.184 174.600 0.104 0.000 0.958 339 S CA -0.248 58.066 58.200 0.191 0.000 0.943 339 S CB -0.330 62.961 63.200 0.152 0.000 0.779 339 S HN 0.230 nan 8.310 nan 0.000 0.526 340 R N 0.514 121.059 120.500 0.075 0.000 2.888 340 R HA 0.397 4.733 4.340 -0.007 0.000 0.264 340 R C -0.832 175.486 176.300 0.031 0.000 1.045 340 R CA -0.852 55.271 56.100 0.039 0.000 0.962 340 R CB 1.053 31.358 30.300 0.007 0.000 1.210 340 R HN 0.363 nan 8.270 nan 0.000 0.479 341 E N 2.383 122.590 120.200 0.012 0.000 2.328 341 E HA -0.024 4.322 4.350 -0.007 0.000 0.265 341 E C -1.004 175.590 176.600 -0.010 0.000 1.057 341 E CA 0.436 56.834 56.400 -0.004 0.000 0.916 341 E CB 0.472 30.159 29.700 -0.022 0.000 0.993 341 E HN 0.272 nan 8.360 nan 0.000 0.446 342 K N 5.720 126.120 120.400 0.000 0.000 2.527 342 K HA 0.263 4.579 4.320 -0.007 0.000 0.240 342 K C -0.337 176.254 176.600 -0.015 0.000 0.989 342 K CA -0.368 55.917 56.287 -0.002 0.000 0.985 342 K CB 0.994 33.515 32.500 0.036 0.000 1.221 342 K HN 0.517 nan 8.250 nan 0.000 0.458 343 L N 3.278 124.472 121.223 -0.048 0.000 2.416 343 L HA 0.231 4.566 4.340 -0.007 0.000 0.243 343 L C -0.027 176.792 176.870 -0.085 0.000 1.373 343 L CA -0.130 54.665 54.840 -0.074 0.000 1.227 343 L CB -0.482 41.510 42.059 -0.113 0.000 1.428 343 L HN 0.715 nan 8.230 nan 0.000 0.425 344 A N 2.345 125.142 122.820 -0.037 0.000 2.586 344 A HA 0.631 4.947 4.320 -0.007 0.000 0.291 344 A C -2.756 174.834 177.584 0.010 0.000 1.062 344 A CA -0.947 51.079 52.037 -0.019 0.000 0.666 344 A CB 1.382 20.386 19.000 0.006 0.000 1.281 344 A HN 0.068 nan 8.150 nan 0.000 0.421 345 P HA 0.450 nan 4.420 nan 0.000 0.244 345 P C -1.020 176.294 177.300 0.023 0.000 1.769 345 P CA 0.619 63.733 63.100 0.024 0.000 1.102 345 P CB -0.722 30.992 31.700 0.023 0.000 1.937 346 I N 2.645 123.232 120.570 0.029 0.000 2.644 346 I HA 0.387 4.553 4.170 -0.007 0.000 0.291 346 I C -0.359 175.775 176.117 0.027 0.000 1.180 346 I CA -0.817 60.503 61.300 0.034 0.000 1.040 346 I CB 2.603 40.669 38.000 0.110 0.000 1.255 346 I HN -0.042 nan 8.210 nan 0.000 0.422 347 L N 4.616 125.816 121.223 -0.039 0.000 2.408 347 L HA 0.782 5.118 4.340 -0.007 0.000 0.268 347 L C 0.110 176.917 176.870 -0.105 0.000 0.986 347 L CA -0.700 54.113 54.840 -0.045 0.000 0.820 347 L CB 2.112 44.114 42.059 -0.094 0.000 1.303 347 L HN 0.721 nan 8.230 nan 0.000 0.411 348 A N 2.248 125.042 122.820 -0.044 0.000 2.332 348 A HA 0.566 4.882 4.320 -0.007 0.000 0.258 348 A C -1.156 176.351 177.584 -0.128 0.000 1.087 348 A CA 0.096 52.033 52.037 -0.166 0.000 0.802 348 A CB 0.426 19.360 19.000 -0.110 0.000 1.042 348 A HN 0.535 nan 8.150 nan 0.000 0.489 349 F N 0.685 120.391 119.950 -0.406 0.000 2.579 349 F HA 0.610 5.133 4.527 -0.008 0.000 0.325 349 F C -1.459 174.177 175.800 -0.273 0.000 1.162 349 F CA -0.314 57.545 58.000 -0.235 0.000 0.946 349 F CB 1.352 40.263 39.000 -0.150 0.000 1.211 349 F HN 0.532 nan 8.300 nan 0.000 0.447 350 Y N 2.252 122.397 120.300 -0.257 0.000 2.524 350 Y HA 0.630 5.175 4.550 -0.007 0.000 0.344 350 Y C -0.126 175.698 175.900 -0.127 0.000 1.012 350 Y CA -0.898 57.139 58.100 -0.105 0.000 1.068 350 Y CB 2.562 40.970 38.460 -0.086 0.000 1.249 350 Y HN 0.387 nan 8.280 nan 0.000 0.468 351 T N 1.991 116.655 114.554 0.184 0.000 2.841 351 T HA 0.808 5.154 4.350 -0.007 0.000 0.285 351 T C -0.617 174.142 174.700 0.099 0.000 0.991 351 T CA -0.731 61.449 62.100 0.132 0.000 0.966 351 T CB 1.229 70.188 68.868 0.151 0.000 0.962 351 T HN 0.749 nan 8.240 nan 0.000 0.438 352 A N 1.759 124.622 122.820 0.071 0.000 2.346 352 A HA 0.775 5.090 4.320 -0.007 0.000 0.313 352 A C 0.768 178.386 177.584 0.057 0.000 1.140 352 A CA -0.659 51.391 52.037 0.022 0.000 0.826 352 A CB 0.974 19.937 19.000 -0.061 0.000 1.332 352 A HN 0.706 nan 8.150 nan 0.000 0.457 353 E N -0.308 119.908 120.200 0.028 0.000 2.276 353 E HA 0.075 4.421 4.350 -0.007 0.000 0.193 353 E C 0.442 177.083 176.600 0.068 0.000 0.983 353 E CA 1.507 57.935 56.400 0.047 0.000 0.861 353 E CB 0.201 29.912 29.700 0.019 0.000 0.817 353 E HN 0.825 nan 8.360 nan 0.000 0.485 354 T N -2.638 111.936 114.554 0.034 0.000 2.864 354 T HA 0.240 4.586 4.350 -0.007 0.000 0.289 354 T C 0.888 175.640 174.700 0.086 0.000 1.082 354 T CA -0.919 61.209 62.100 0.046 0.000 1.009 354 T CB 0.770 69.569 68.868 -0.116 0.000 1.234 354 T HN 0.219 nan 8.240 nan 0.000 0.526 355 W N 0.237 121.625 121.300 0.146 0.000 2.436 355 W HA -0.019 4.637 4.660 -0.007 0.000 0.284 355 W C 1.074 177.624 176.519 0.053 0.000 1.225 355 W CA 0.825 58.269 57.345 0.166 0.000 1.271 355 W CB -1.038 28.634 29.460 0.353 0.000 1.114 355 W HN 0.622 nan 8.180 nan 0.000 0.559 356 Q N 1.123 120.415 119.800 -0.847 0.000 2.084 356 Q HA -0.191 4.145 4.340 -0.007 0.000 0.202 356 Q C 2.291 178.048 176.000 -0.404 0.000 0.978 356 Q CA 2.360 57.663 55.803 -0.834 0.000 0.844 356 Q CB -0.532 27.673 28.738 -0.890 0.000 0.898 356 Q HN 0.428 nan 8.270 nan 0.000 0.426 357 E N -0.307 119.710 120.200 -0.305 0.000 2.107 357 E HA -0.130 4.216 4.350 -0.007 0.000 0.191 357 E C 1.791 178.249 176.600 -0.237 0.000 0.982 357 E CA 0.760 57.029 56.400 -0.219 0.000 0.809 357 E CB -0.018 29.593 29.700 -0.150 0.000 0.756 357 E HN 0.366 nan 8.360 nan 0.000 0.459 358 A N 0.876 123.517 122.820 -0.298 0.000 1.902 358 A HA -0.213 4.103 4.320 -0.007 0.000 0.217 358 A C 2.500 179.876 177.584 -0.346 0.000 1.181 358 A CA 1.421 53.191 52.037 -0.444 0.000 0.623 358 A CB -1.228 17.095 19.000 -1.127 0.000 0.818 358 A HN 0.589 nan 8.150 nan 0.000 0.443 359 C N -0.253 118.868 119.300 -0.298 0.000 2.413 359 C HA -0.120 4.335 4.460 -0.007 0.000 0.277 359 C C 2.530 177.301 174.990 -0.365 0.000 1.228 359 C CA 1.703 60.429 59.018 -0.487 0.000 1.731 359 C CB -1.173 26.279 27.740 -0.481 0.000 2.042 359 C HN 0.630 nan 8.230 nan 0.000 0.468 360 E N 0.417 120.450 120.200 -0.277 0.000 2.077 360 E HA -0.186 4.160 4.350 -0.007 0.000 0.193 360 E C 2.014 178.500 176.600 -0.191 0.000 0.989 360 E CA 1.273 57.551 56.400 -0.204 0.000 0.800 360 E CB -0.718 28.881 29.700 -0.168 0.000 0.746 360 E HN 0.703 nan 8.360 nan 0.000 0.452 361 L N 1.161 122.252 121.223 -0.219 0.000 2.046 361 L HA -0.123 4.212 4.340 -0.007 0.000 0.208 361 L C 2.223 178.935 176.870 -0.263 0.000 1.077 361 L CA 1.640 56.334 54.840 -0.244 0.000 0.747 361 L CB -0.528 41.356 42.059 -0.293 0.000 0.896 361 L HN -0.089 nan 8.230 nan 0.000 0.432 362 S N -0.650 114.895 115.700 -0.259 0.000 2.356 362 S HA -0.191 4.275 4.470 -0.007 0.000 0.223 362 S C 1.908 176.357 174.600 -0.251 0.000 1.032 362 S CA 1.904 59.969 58.200 -0.224 0.000 1.005 362 S CB -0.323 62.769 63.200 -0.179 0.000 0.867 362 S HN 0.461 nan 8.310 nan 0.000 0.449 363 M N 0.975 120.393 119.600 -0.303 0.000 2.108 363 M HA -0.173 4.302 4.480 -0.007 0.000 0.261 363 M C 2.085 178.184 176.300 -0.334 0.000 1.066 363 M CA 1.634 56.672 55.300 -0.437 0.000 1.107 363 M CB -0.589 31.802 32.600 -0.348 0.000 1.356 363 M HN 0.207 nan 8.290 nan 0.000 0.406 364 D N 0.724 121.060 120.400 -0.106 0.000 2.097 364 D HA -0.107 4.529 4.640 -0.007 0.000 0.195 364 D C 1.722 178.092 176.300 0.118 0.000 0.989 364 D CA 1.287 55.334 54.000 0.078 0.000 0.827 364 D CB -0.035 40.794 40.800 0.047 0.000 0.966 364 D HN 0.284 nan 8.370 nan 0.000 0.456 365 I N -0.002 120.540 120.570 -0.047 0.000 2.118 365 I HA -0.292 3.874 4.170 -0.007 0.000 0.241 365 I C 2.433 178.561 176.117 0.019 0.000 1.070 365 I CA 0.904 62.182 61.300 -0.037 0.000 1.327 365 I CB -0.260 37.666 38.000 -0.123 0.000 1.034 365 I HN 0.111 nan 8.210 nan 0.000 0.405 366 L N -0.938 120.238 121.223 -0.079 0.000 2.046 366 L HA -0.246 4.089 4.340 -0.007 0.000 0.208 366 L C 2.592 179.446 176.870 -0.026 0.000 1.077 366 L CA 1.366 56.147 54.840 -0.098 0.000 0.747 366 L CB -0.710 41.214 42.059 -0.225 0.000 0.896 366 L HN 0.210 nan 8.230 nan 0.000 0.432 367 Y N -0.784 119.521 120.300 0.008 0.000 2.293 367 Y HA -0.214 4.332 4.550 -0.007 0.000 0.291 367 Y C 2.604 178.458 175.900 -0.077 0.000 1.137 367 Y CA 1.003 59.075 58.100 -0.046 0.000 1.202 367 Y CB -0.844 37.562 38.460 -0.091 0.000 0.990 367 Y HN 0.234 nan 8.280 nan 0.000 0.537 368 H N -0.895 118.250 119.070 0.126 0.000 2.333 368 H HA 0.049 4.601 4.556 -0.007 0.000 0.302 368 H C 0.436 175.797 175.328 0.055 0.000 1.075 368 H CA 1.469 57.560 56.048 0.072 0.000 1.348 368 H CB 0.400 30.191 29.762 0.048 0.000 1.393 368 H HN 0.178 nan 8.280 nan 0.000 0.509 369 E N -1.444 118.857 120.200 0.169 0.000 2.321 369 E HA 0.378 4.724 4.350 -0.007 0.000 0.281 369 E C -0.473 176.169 176.600 0.070 0.000 0.910 369 E CA 0.088 56.548 56.400 0.100 0.000 0.770 369 E CB 1.469 31.220 29.700 0.084 0.000 1.225 369 E HN 0.421 nan 8.360 nan 0.000 0.417 370 G N 2.168 111.007 108.800 0.065 0.000 2.163 370 G HA2 -0.178 3.777 3.960 -0.007 0.000 0.213 370 G HA3 -0.178 3.777 3.960 -0.007 0.000 0.213 370 G C 0.221 175.166 174.900 0.074 0.000 0.991 370 G CA -0.190 44.947 45.100 0.061 0.000 0.653 370 G HN 0.807 nan 8.290 nan 0.000 0.518 371 A N 0.093 122.954 122.820 0.069 0.000 2.522 371 A HA 0.623 4.939 4.320 -0.007 0.000 0.256 371 A C 1.994 179.620 177.584 0.071 0.000 1.086 371 A CA 2.047 54.121 52.037 0.062 0.000 0.763 371 A CB -0.142 18.933 19.000 0.124 0.000 1.024 371 A HN 2.378 nan 8.150 nan 0.000 0.502 372 G N 1.308 110.139 108.800 0.052 0.000 2.195 372 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.246 372 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.246 372 G C 0.545 175.466 174.900 0.035 0.000 0.984 372 G CA 1.046 46.168 45.100 0.035 0.000 0.633 372 G HN 1.088 nan 8.290 nan 0.000 0.525 373 H N 0.164 119.239 119.070 0.009 0.000 2.599 373 H HA 0.567 5.119 4.556 -0.008 0.000 0.330 373 H C 0.761 176.093 175.328 0.006 0.000 1.312 373 H CA 1.499 57.554 56.048 0.012 0.000 1.985 373 H CB 0.763 30.535 29.762 0.017 0.000 1.570 373 H HN 0.249 nan 8.280 nan 0.000 0.647 374 T N 1.084 115.810 114.554 0.287 0.000 2.876 374 T HA 0.479 4.825 4.350 -0.007 0.000 0.289 374 T C -1.399 173.353 174.700 0.087 0.000 1.014 374 T CA -0.652 61.547 62.100 0.165 0.000 0.986 374 T CB 1.672 70.644 68.868 0.174 0.000 1.021 374 T HN 0.290 nan 8.240 nan 0.000 0.458 375 L N 2.846 124.112 121.223 0.072 0.000 2.422 375 L HA 0.767 5.103 4.340 -0.007 0.000 0.264 375 L C -1.856 175.055 176.870 0.068 0.000 0.984 375 L CA -0.964 53.924 54.840 0.079 0.000 0.819 375 L CB 1.512 43.631 42.059 0.100 0.000 1.330 375 L HN 0.586 nan 8.230 nan 0.000 0.410 376 I N 4.843 125.455 120.570 0.070 0.000 2.474 376 I HA 0.499 4.665 4.170 -0.007 0.000 0.294 376 I C -0.608 175.508 176.117 -0.001 0.000 1.005 376 I CA -0.200 61.098 61.300 -0.003 0.000 1.113 376 I CB 1.869 39.861 38.000 -0.013 0.000 1.289 376 I HN 0.441 nan 8.210 nan 0.000 0.436 377 I N 4.848 125.331 120.570 -0.146 0.000 2.498 377 I HA 0.395 4.561 4.170 -0.007 0.000 0.290 377 I C -1.070 174.807 176.117 -0.399 0.000 1.032 377 I CA -0.485 60.701 61.300 -0.190 0.000 1.073 377 I CB 1.060 38.923 38.000 -0.228 0.000 1.251 377 I HN 0.541 nan 8.210 nan 0.000 0.426 378 H N 5.554 124.531 119.070 -0.156 0.000 2.581 378 H HA 0.498 5.050 4.556 -0.007 0.000 0.308 378 H C -0.970 174.206 175.328 -0.252 0.000 1.040 378 H CA -0.369 55.588 56.048 -0.152 0.000 1.231 378 H CB 1.755 31.455 29.762 -0.104 0.000 1.396 378 H HN 0.457 nan 8.280 nan 0.000 0.467 379 S N 1.789 117.413 115.700 -0.128 0.000 2.543 379 S HA 0.164 4.630 4.470 -0.007 0.000 0.274 379 S C -0.175 174.352 174.600 -0.122 0.000 1.149 379 S CA -0.625 57.467 58.200 -0.180 0.000 0.866 379 S CB 1.388 64.430 63.200 -0.263 0.000 1.111 379 S HN 0.613 nan 8.310 nan 0.000 0.457 380 E N 1.528 121.660 120.200 -0.114 0.000 2.651 380 E HA 0.189 4.535 4.350 -0.007 0.000 0.208 380 E C -1.054 175.489 176.600 -0.096 0.000 0.997 380 E CA -0.096 56.252 56.400 -0.087 0.000 1.020 380 E CB 0.609 30.271 29.700 -0.064 0.000 1.052 380 E HN 0.476 nan 8.360 nan 0.000 0.465 381 D N 1.473 121.795 120.400 -0.131 0.000 2.454 381 D HA 0.069 4.705 4.640 -0.007 0.000 0.225 381 D C 1.100 177.305 176.300 -0.159 0.000 1.081 381 D CA -0.170 53.744 54.000 -0.142 0.000 0.864 381 D CB 1.034 41.730 40.800 -0.174 0.000 1.040 381 D HN -0.035 nan 8.370 nan 0.000 0.517 382 K N 2.321 122.648 120.400 -0.121 0.000 2.147 382 K HA -0.091 4.224 4.320 -0.007 0.000 0.205 382 K C 1.184 177.711 176.600 -0.121 0.000 1.049 382 K CA 1.139 57.362 56.287 -0.107 0.000 0.936 382 K CB 0.170 32.627 32.500 -0.073 0.000 0.722 382 K HN 0.272 nan 8.250 nan 0.000 0.446 383 E N 0.828 120.941 120.200 -0.145 0.000 2.152 383 E HA -0.046 4.300 4.350 -0.007 0.000 0.192 383 E C 1.986 178.423 176.600 -0.273 0.000 0.983 383 E CA 1.009 57.312 56.400 -0.162 0.000 0.818 383 E CB -0.117 29.498 29.700 -0.142 0.000 0.758 383 E HN 0.369 nan 8.360 nan 0.000 0.467 384 I N 0.757 121.093 120.570 -0.390 0.000 2.286 384 I HA -0.219 3.946 4.170 -0.007 0.000 0.245 384 I C 2.302 178.247 176.117 -0.286 0.000 1.104 384 I CA 0.823 61.776 61.300 -0.579 0.000 1.397 384 I CB -0.203 37.406 38.000 -0.652 0.000 1.072 384 I HN 0.072 nan 8.210 nan 0.000 0.417 385 I N 0.691 121.118 120.570 -0.238 0.000 2.151 385 I HA -0.350 3.816 4.170 -0.007 0.000 0.243 385 I C 2.820 178.931 176.117 -0.010 0.000 1.080 385 I CA 1.542 62.757 61.300 -0.141 0.000 1.339 385 I CB -0.409 37.511 38.000 -0.134 0.000 1.039 385 I HN 0.169 nan 8.210 nan 0.000 0.409 386 R N 0.597 121.076 120.500 -0.034 0.000 2.105 386 R HA -0.193 4.142 4.340 -0.007 0.000 0.239 386 R C 2.200 178.537 176.300 0.061 0.000 1.135 386 R CA 1.412 57.516 56.100 0.007 0.000 0.967 386 R CB -0.035 30.254 30.300 -0.019 0.000 0.861 386 R HN 0.355 nan 8.270 nan 0.000 0.442 387 E N -0.238 120.009 120.200 0.079 0.000 2.047 387 E HA -0.177 4.169 4.350 -0.007 0.000 0.191 387 E C 1.882 178.631 176.600 0.250 0.000 0.987 387 E CA 1.073 57.577 56.400 0.173 0.000 0.799 387 E CB -0.281 29.543 29.700 0.207 0.000 0.752 387 E HN 0.287 nan 8.360 nan 0.000 0.449 388 F N 1.403 121.386 119.950 0.055 0.000 2.134 388 F HA -0.153 4.370 4.527 -0.007 0.000 0.299 388 F C 2.508 178.325 175.800 0.029 0.000 1.097 388 F CA 1.036 59.073 58.000 0.063 0.000 1.264 388 F CB -0.951 38.090 39.000 0.069 0.000 1.001 388 F HN -0.012 nan 8.300 nan 0.000 0.479 389 A N -0.033 122.910 122.820 0.206 0.000 1.917 389 A HA -0.187 4.128 4.320 -0.007 0.000 0.219 389 A C 2.229 179.854 177.584 0.068 0.000 1.182 389 A CA 1.801 53.900 52.037 0.103 0.000 0.633 389 A CB -1.120 17.919 19.000 0.066 0.000 0.819 389 A HN 0.417 nan 8.150 nan 0.000 0.448 390 L N -2.192 119.073 121.223 0.069 0.000 2.341 390 L HA 0.009 4.345 4.340 -0.007 0.000 0.214 390 L C 2.246 179.134 176.870 0.030 0.000 1.115 390 L CA 1.229 56.096 54.840 0.046 0.000 0.820 390 L CB -0.048 42.042 42.059 0.051 0.000 0.944 390 L HN 0.264 nan 8.230 nan 0.000 0.452 391 K N -1.327 119.082 120.400 0.015 0.000 2.425 391 K HA 0.126 4.442 4.320 -0.007 0.000 0.201 391 K C 0.007 176.557 176.600 -0.084 0.000 1.128 391 K CA -0.171 56.098 56.287 -0.031 0.000 1.000 391 K CB 0.767 33.238 32.500 -0.049 0.000 0.961 391 K HN -0.132 nan 8.250 nan 0.000 0.555 392 K N 2.229 122.578 120.400 -0.085 0.000 2.297 392 K HA 0.125 4.441 4.320 -0.007 0.000 0.286 392 K C -2.338 174.211 176.600 -0.085 0.000 1.053 392 K CA -2.043 54.170 56.287 -0.124 0.000 0.940 392 K CB 0.731 33.189 32.500 -0.071 0.000 1.019 392 K HN -0.041 nan 8.250 nan 0.000 0.475 393 P HA 0.003 nan 4.420 nan 0.000 0.232 393 P C -0.241 177.032 177.300 -0.044 0.000 1.738 393 P CA -0.122 62.928 63.100 -0.084 0.000 0.948 393 P CB -0.260 31.323 31.700 -0.195 0.000 1.943 394 V N -2.868 117.036 119.914 -0.017 0.000 3.126 394 V HA 0.573 4.688 4.120 -0.007 0.000 0.314 394 V C 0.910 177.010 176.094 0.010 0.000 1.138 394 V CA -0.654 61.652 62.300 0.011 0.000 1.034 394 V CB 1.642 33.481 31.823 0.027 0.000 1.075 394 V HN -0.118 nan 8.190 nan 0.000 0.442 395 S N 0.360 116.061 115.700 0.002 0.000 2.497 395 S HA 0.227 4.693 4.470 -0.007 0.000 0.218 395 S C 0.600 175.194 174.600 -0.010 0.000 1.023 395 S CA 0.141 58.333 58.200 -0.013 0.000 0.913 395 S CB -0.117 63.058 63.200 -0.041 0.000 0.800 395 S HN 0.895 nan 8.310 nan 0.000 0.505 396 R N 0.920 121.421 120.500 0.001 0.000 2.451 396 R HA 0.616 4.951 4.340 -0.007 0.000 0.307 396 R C -1.590 174.723 176.300 0.022 0.000 0.965 396 R CA -0.500 55.603 56.100 0.005 0.000 0.865 396 R CB 0.915 31.213 30.300 -0.003 0.000 1.174 396 R HN 0.105 nan 8.270 nan 0.000 0.455 397 L N 4.721 125.955 121.223 0.018 0.000 2.296 397 L HA 0.483 4.819 4.340 -0.007 0.000 0.286 397 L C -0.994 175.872 176.870 -0.006 0.000 1.023 397 L CA -0.910 53.946 54.840 0.027 0.000 0.812 397 L CB 1.380 43.470 42.059 0.053 0.000 1.223 397 L HN 0.603 nan 8.230 nan 0.000 0.421 398 L N 5.731 126.939 121.223 -0.025 0.000 2.313 398 L HA 0.532 4.868 4.340 -0.007 0.000 0.283 398 L C -0.795 175.995 176.870 -0.133 0.000 1.013 398 L CA -0.854 53.941 54.840 -0.075 0.000 0.816 398 L CB 1.848 43.860 42.059 -0.078 0.000 1.236 398 L HN 0.264 nan 8.230 nan 0.000 0.419 399 V N 3.317 123.148 119.914 -0.139 0.000 2.357 399 V HA 0.283 4.399 4.120 -0.007 0.000 0.284 399 V C 0.047 176.033 176.094 -0.180 0.000 1.018 399 V CA -0.765 61.433 62.300 -0.170 0.000 0.841 399 V CB 1.180 32.935 31.823 -0.113 0.000 0.991 399 V HN 0.889 nan 8.190 nan 0.000 0.437 400 N N 2.037 120.586 118.700 -0.252 0.000 2.714 400 N HA -0.169 4.567 4.740 -0.007 0.000 0.253 400 N C -0.078 175.385 175.510 -0.078 0.000 1.024 400 N CA 1.479 54.507 53.050 -0.037 0.000 0.726 400 N CB -0.555 37.968 38.487 0.060 0.000 0.908 400 N HN 0.872 nan 8.380 nan 0.000 0.542 401 T N -1.214 113.204 114.554 -0.225 0.000 2.868 401 T HA 0.483 4.829 4.350 -0.007 0.000 0.306 401 T C -2.853 171.681 174.700 -0.275 0.000 1.224 401 T CA -1.416 60.401 62.100 -0.473 0.000 1.012 401 T CB 1.981 70.679 68.868 -0.285 0.000 1.221 401 T HN -0.225 nan 8.240 nan 0.000 0.499 402 P HA 0.210 nan 4.420 nan 0.000 0.268 402 P C 0.792 178.040 177.300 -0.086 0.000 1.205 402 P CA 0.094 63.150 63.100 -0.072 0.000 0.771 402 P CB 0.372 32.003 31.700 -0.114 0.000 0.858 403 G N 2.476 111.266 108.800 -0.018 0.000 2.404 403 G HA2 -0.196 3.759 3.960 -0.007 0.000 0.214 403 G HA3 -0.196 3.759 3.960 -0.007 0.000 0.214 403 G C 1.498 176.361 174.900 -0.062 0.000 1.189 403 G CA 0.830 45.915 45.100 -0.025 0.000 0.789 403 G HN 0.533 nan 8.290 nan 0.000 0.533 404 A N 0.277 123.056 122.820 -0.068 0.000 1.933 404 A HA 0.083 4.399 4.320 -0.007 0.000 0.218 404 A C 2.263 179.715 177.584 -0.221 0.000 1.175 404 A CA 1.349 53.327 52.037 -0.098 0.000 0.628 404 A CB -0.226 18.749 19.000 -0.042 0.000 0.814 404 A HN 0.294 nan 8.150 nan 0.000 0.444 405 L N -1.173 119.877 121.223 -0.289 0.000 2.249 405 L HA 0.086 4.421 4.340 -0.007 0.000 0.207 405 L C 2.633 179.329 176.870 -0.291 0.000 1.090 405 L CA 1.635 56.239 54.840 -0.395 0.000 0.802 405 L CB -2.064 39.733 42.059 -0.436 0.000 0.947 405 L HN 0.407 nan 8.230 nan 0.000 0.453 406 G N -0.138 108.539 108.800 -0.205 0.000 2.403 406 G HA2 -0.115 3.840 3.960 -0.007 0.000 0.216 406 G HA3 -0.115 3.840 3.960 -0.007 0.000 0.216 406 G C 1.596 176.426 174.900 -0.117 0.000 1.154 406 G CA 0.710 45.718 45.100 -0.154 0.000 0.784 406 G HN 0.452 nan 8.290 nan 0.000 0.538 407 G N 1.460 110.199 108.800 -0.102 0.000 2.403 407 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.216 407 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.216 407 G C 1.756 176.615 174.900 -0.068 0.000 1.154 407 G CA 0.907 45.975 45.100 -0.052 0.000 0.784 407 G HN 0.671 nan 8.290 nan 0.000 0.538 408 I N -2.222 118.264 120.570 -0.140 0.000 3.564 408 I HA 0.386 4.552 4.170 -0.007 0.000 0.294 408 I C 1.405 177.487 176.117 -0.058 0.000 1.289 408 I CA 0.540 61.747 61.300 -0.154 0.000 1.325 408 I CB -0.150 37.630 38.000 -0.367 0.000 1.039 408 I HN 0.201 nan 8.210 nan 0.000 0.474 409 G N 1.411 110.165 108.800 -0.076 0.000 2.204 409 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.244 409 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.244 409 G C 0.631 175.598 174.900 0.111 0.000 1.062 409 G CA 0.268 45.377 45.100 0.014 0.000 0.798 409 G HN 0.730 nan 8.290 nan 0.000 0.496 410 A N -0.756 122.020 122.820 -0.074 0.000 1.963 410 A HA 0.491 4.807 4.320 -0.007 0.000 0.207 410 A C 2.269 179.848 177.584 -0.008 0.000 1.243 410 A CA 2.137 54.160 52.037 -0.023 0.000 0.728 410 A CB -0.072 18.688 19.000 -0.401 0.000 0.895 410 A HN 1.490 nan 8.150 nan 0.000 0.467 411 T N -2.115 112.380 114.554 -0.099 0.000 3.054 411 T HA 0.270 4.616 4.350 -0.007 0.000 0.255 411 T C 0.630 175.284 174.700 -0.077 0.000 1.035 411 T CA 0.755 62.800 62.100 -0.090 0.000 0.941 411 T CB -0.523 68.252 68.868 -0.157 0.000 1.026 411 T HN 0.532 nan 8.240 nan 0.000 0.533 412 T N -0.927 113.592 114.554 -0.059 0.000 2.888 412 T HA 0.480 4.826 4.350 -0.007 0.000 0.288 412 T C -0.050 174.641 174.700 -0.016 0.000 1.063 412 T CA -0.976 61.096 62.100 -0.046 0.000 1.010 412 T CB 1.261 70.093 68.868 -0.060 0.000 1.214 412 T HN 0.008 nan 8.240 nan 0.000 0.533 413 N N -0.144 118.548 118.700 -0.014 0.000 2.327 413 N HA 0.315 5.051 4.740 -0.007 0.000 0.231 413 N C -0.109 175.389 175.510 -0.019 0.000 1.130 413 N CA -0.238 52.811 53.050 -0.002 0.000 0.845 413 N CB -0.247 38.245 38.487 0.008 0.000 1.073 413 N HN 0.396 nan 8.380 nan 0.000 0.496 414 L N 0.592 121.794 121.223 -0.035 0.000 2.472 414 L HA 0.173 4.508 4.340 -0.007 0.000 0.260 414 L C 0.536 177.330 176.870 -0.127 0.000 1.209 414 L CA -0.604 54.200 54.840 -0.059 0.000 0.817 414 L CB 0.632 42.662 42.059 -0.049 0.000 1.106 414 L HN -0.092 nan 8.230 nan 0.000 0.479 415 V N 2.692 122.485 119.914 -0.201 0.000 2.493 415 V HA 0.028 4.144 4.120 -0.007 0.000 0.292 415 V C -1.969 173.977 176.094 -0.246 0.000 1.016 415 V CA -1.008 61.026 62.300 -0.444 0.000 1.097 415 V CB 0.334 31.950 31.823 -0.345 0.000 0.947 415 V HN 0.598 nan 8.190 nan 0.000 0.479 416 P HA 0.317 nan 4.420 nan 0.000 0.261 416 P C -0.487 176.821 177.300 0.013 0.000 1.203 416 P CA 0.523 63.644 63.100 0.033 0.000 0.767 416 P CB 0.479 32.118 31.700 -0.102 0.000 0.785 417 A N 3.465 126.318 122.820 0.054 0.000 2.574 417 A HA 0.542 4.858 4.320 -0.007 0.000 0.297 417 A C -0.238 177.088 177.584 -0.431 0.000 1.062 417 A CA -0.502 51.327 52.037 -0.347 0.000 0.686 417 A CB 0.864 19.822 19.000 -0.070 0.000 1.285 417 A HN 0.425 nan 8.150 nan 0.000 0.403 418 L N 0.622 121.231 121.223 -1.023 0.000 2.906 418 L HA 0.234 4.570 4.340 -0.007 0.000 0.255 418 L C 0.056 176.881 176.870 -0.075 0.000 1.166 418 L CA 0.390 55.007 54.840 -0.371 0.000 0.977 418 L CB 0.906 42.836 42.059 -0.216 0.000 1.313 418 L HN 0.682 nan 8.230 nan 0.000 0.549 419 T N 2.218 116.781 114.554 0.014 0.000 2.809 419 T HA 0.530 4.875 4.350 -0.007 0.000 0.296 419 T C -0.316 174.439 174.700 0.092 0.000 1.015 419 T CA -0.143 62.064 62.100 0.179 0.000 0.954 419 T CB 1.202 70.273 68.868 0.337 0.000 0.950 419 T HN -0.033 nan 8.240 nan 0.000 0.450 420 L N 3.150 124.391 121.223 0.029 0.000 2.318 420 L HA 0.563 4.898 4.340 -0.007 0.000 0.277 420 L C 1.064 177.858 176.870 -0.126 0.000 1.008 420 L CA -1.077 53.723 54.840 -0.067 0.000 0.846 420 L CB 1.258 43.241 42.059 -0.126 0.000 1.220 420 L HN 0.680 nan 8.230 nan 0.000 0.423 421 G N 0.922 109.684 108.800 -0.064 0.000 2.491 421 G HA2 0.230 4.186 3.960 -0.007 0.000 0.242 421 G HA3 0.230 4.186 3.960 -0.007 0.000 0.242 421 G C 0.816 175.647 174.900 -0.115 0.000 1.266 421 G CA -0.366 44.707 45.100 -0.045 0.000 0.844 421 G HN 0.950 nan 8.290 nan 0.000 0.571 422 C N 0.845 120.102 119.300 -0.073 0.000 2.855 422 C HA 0.667 5.123 4.460 -0.007 0.000 0.279 422 C C 1.498 176.472 174.990 -0.027 0.000 1.270 422 C CA -0.241 58.737 59.018 -0.066 0.000 1.702 422 C CB -1.408 26.323 27.740 -0.014 0.000 1.949 422 C HN 1.768 nan 8.230 nan 0.000 0.618 423 G N 0.855 109.642 108.800 -0.021 0.000 2.804 423 G HA2 0.152 4.108 3.960 -0.007 0.000 0.230 423 G HA3 0.152 4.108 3.960 -0.007 0.000 0.230 423 G C 0.942 175.824 174.900 -0.030 0.000 1.386 423 G CA 0.046 45.137 45.100 -0.015 0.000 0.875 423 G HN 1.428 nan 8.290 nan 0.000 0.557 424 A N -1.155 121.647 122.820 -0.031 0.000 1.978 424 A HA 0.145 4.460 4.320 -0.007 0.000 0.220 424 A C 2.762 180.317 177.584 -0.048 0.000 1.170 424 A CA 3.158 55.164 52.037 -0.052 0.000 0.636 424 A CB -0.546 18.431 19.000 -0.038 0.000 0.810 424 A HN 2.045 nan 8.150 nan 0.000 0.448 425 V N -0.184 119.721 119.914 -0.016 0.000 2.490 425 V HA -0.083 4.032 4.120 -0.007 0.000 0.250 425 V C 1.965 178.061 176.094 0.003 0.000 1.061 425 V CA 2.139 64.443 62.300 0.007 0.000 1.064 425 V CB -0.421 31.434 31.823 0.053 0.000 0.670 425 V HN 0.552 nan 8.190 nan 0.000 0.461 426 G N -1.492 107.304 108.800 -0.007 0.000 3.371 426 G HA2 0.401 4.356 3.960 -0.007 0.000 0.248 426 G HA3 0.401 4.356 3.960 -0.007 0.000 0.248 426 G C 1.020 175.883 174.900 -0.062 0.000 1.161 426 G CA 0.398 45.494 45.100 -0.008 0.000 0.796 426 G HN 1.304 nan 8.290 nan 0.000 0.539 427 G N -0.359 108.372 108.800 -0.115 0.000 2.176 427 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.252 427 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.252 427 G C 0.328 174.960 174.900 -0.447 0.000 1.024 427 G CA 0.609 45.563 45.100 -0.243 0.000 0.755 427 G HN 1.230 nan 8.290 nan 0.000 0.507 428 S N -1.005 114.541 115.700 -0.256 0.000 2.578 428 S HA 0.737 5.203 4.470 -0.007 0.000 0.301 428 S C 1.500 176.069 174.600 -0.052 0.000 1.091 428 S CA 0.708 58.810 58.200 -0.162 0.000 1.032 428 S CB 1.673 64.881 63.200 0.013 0.000 1.064 428 S HN 1.319 nan 8.310 nan 0.000 0.508 429 S N 1.778 117.554 115.700 0.127 0.000 2.593 429 S HA 0.249 4.715 4.470 -0.007 0.000 0.217 429 S C 0.548 175.193 174.600 0.074 0.000 0.966 429 S CA 0.141 58.415 58.200 0.123 0.000 0.914 429 S CB -0.301 63.034 63.200 0.225 0.000 0.776 429 S HN 0.816 nan 8.310 nan 0.000 0.523 430 S N 0.575 116.315 115.700 0.066 0.000 2.541 430 S HA 0.522 4.988 4.470 -0.007 0.000 0.271 430 S C 0.343 174.954 174.600 0.018 0.000 1.133 430 S CA -0.032 58.190 58.200 0.037 0.000 0.876 430 S CB 1.559 64.783 63.200 0.041 0.000 1.105 430 S HN 0.335 nan 8.310 nan 0.000 0.470 431 S N 1.517 117.219 115.700 0.004 0.000 2.556 431 S HA 0.257 4.723 4.470 -0.007 0.000 0.216 431 S C -0.088 174.501 174.600 -0.018 0.000 0.970 431 S CA -0.329 57.864 58.200 -0.013 0.000 0.912 431 S CB -0.315 62.879 63.200 -0.010 0.000 0.790 431 S HN 0.719 nan 8.310 nan 0.000 0.504 432 D N 3.153 123.553 120.400 -0.001 0.000 2.341 432 D HA 0.182 4.818 4.640 -0.007 0.000 0.245 432 D C -0.580 175.724 176.300 0.006 0.000 1.106 432 D CA -0.083 53.920 54.000 0.005 0.000 0.905 432 D CB 0.340 41.152 40.800 0.020 0.000 1.202 432 D HN 0.142 nan 8.370 nan 0.000 0.426 433 N N 1.800 120.498 118.700 -0.002 0.000 2.416 433 N HA 0.023 4.759 4.740 -0.007 0.000 0.271 433 N C 0.217 175.764 175.510 0.061 0.000 1.245 433 N CA -0.068 52.988 53.050 0.011 0.000 0.940 433 N CB 0.198 38.672 38.487 -0.021 0.000 1.175 433 N HN 0.263 nan 8.380 nan 0.000 0.483 434 I N 0.697 121.344 120.570 0.127 0.000 3.060 434 I HA 0.379 4.545 4.170 -0.007 0.000 0.285 434 I C 1.410 177.674 176.117 0.245 0.000 1.190 434 I CA 0.118 61.523 61.300 0.175 0.000 1.363 434 I CB 0.002 38.133 38.000 0.219 0.000 1.396 434 I HN 0.489 nan 8.210 nan 0.000 0.607 435 G N 3.484 112.393 108.800 0.183 0.000 2.495 435 G HA2 0.427 4.383 3.960 -0.007 0.000 0.294 435 G HA3 0.427 4.383 3.960 -0.007 0.000 0.294 435 G C -2.717 172.270 174.900 0.145 0.000 1.397 435 G CA -0.416 44.808 45.100 0.206 0.000 0.790 435 G HN 0.267 nan 8.290 nan 0.000 0.486 436 P HA -0.021 nan 4.420 nan 0.000 0.218 436 P C 1.334 178.757 177.300 0.205 0.000 1.148 436 P CA 1.252 64.473 63.100 0.202 0.000 0.822 436 P CB 0.302 32.132 31.700 0.216 0.000 0.784 437 E N -0.801 119.462 120.200 0.105 0.000 2.268 437 E HA -0.134 4.211 4.350 -0.007 0.000 0.195 437 E C 1.244 177.636 176.600 -0.347 0.000 0.995 437 E CA 0.787 57.055 56.400 -0.220 0.000 0.836 437 E CB -0.588 29.077 29.700 -0.059 0.000 0.763 437 E HN 0.413 nan 8.360 nan 0.000 0.491 438 N N -0.132 118.493 118.700 -0.126 0.000 2.515 438 N HA 0.011 4.747 4.740 -0.007 0.000 0.185 438 N C 0.763 176.217 175.510 -0.094 0.000 1.109 438 N CA 0.441 53.433 53.050 -0.097 0.000 0.903 438 N CB 0.358 38.841 38.487 -0.007 0.000 0.969 438 N HN 0.051 nan 8.380 nan 0.000 0.450 439 L N 0.004 121.181 121.223 -0.077 0.000 3.122 439 L HA 0.354 4.689 4.340 -0.007 0.000 0.274 439 L C -1.023 175.919 176.870 0.121 0.000 1.222 439 L CA -0.431 54.419 54.840 0.017 0.000 1.028 439 L CB 0.086 42.178 42.059 0.056 0.000 1.386 439 L HN 0.066 nan 8.230 nan 0.000 0.578 440 F N -2.925 117.029 119.950 0.007 0.000 2.591 440 F HA 0.573 5.095 4.527 -0.008 0.000 0.309 440 F C -0.337 175.467 175.800 0.006 0.000 1.098 440 F CA -1.321 56.681 58.000 0.002 0.000 0.937 440 F CB 0.611 39.611 39.000 -0.001 0.000 1.250 440 F HN -0.227 nan 8.300 nan 0.000 0.447 441 N N 2.688 121.482 118.700 0.156 0.000 2.482 441 N HA 0.324 5.060 4.740 -0.007 0.000 0.260 441 N C -0.543 175.099 175.510 0.220 0.000 1.236 441 N CA -0.192 52.915 53.050 0.096 0.000 0.938 441 N CB 1.293 39.826 38.487 0.078 0.000 1.128 441 N HN 0.538 nan 8.380 nan 0.000 0.448 442 I N 1.300 121.948 120.570 0.128 0.000 2.336 442 I HA 0.236 4.401 4.170 -0.007 0.000 0.292 442 I C 0.852 177.023 176.117 0.090 0.000 0.991 442 I CA -0.483 60.910 61.300 0.155 0.000 1.227 442 I CB 1.144 39.212 38.000 0.113 0.000 1.366 442 I HN 0.279 nan 8.210 nan 0.000 0.466 443 R N 6.585 127.134 120.500 0.082 0.000 2.349 443 R HA 0.487 4.822 4.340 -0.007 0.000 0.299 443 R C -0.728 175.596 176.300 0.040 0.000 1.027 443 R CA -0.564 55.566 56.100 0.049 0.000 0.958 443 R CB 1.063 31.386 30.300 0.038 0.000 1.047 443 R HN 0.602 nan 8.270 nan 0.000 0.468 444 R N 3.951 124.469 120.500 0.030 0.000 2.445 444 R HA 0.400 4.736 4.340 -0.007 0.000 0.308 444 R C -0.956 175.354 176.300 0.017 0.000 0.961 444 R CA -0.700 55.414 56.100 0.024 0.000 0.862 444 R CB 1.573 31.887 30.300 0.023 0.000 1.144 444 R HN 0.455 nan 8.270 nan 0.000 0.447 445 I N 2.313 122.891 120.570 0.014 0.000 2.420 445 I HA 0.420 4.586 4.170 -0.007 0.000 0.282 445 I C -0.417 175.705 176.117 0.009 0.000 1.019 445 I CA -0.190 61.116 61.300 0.010 0.000 1.130 445 I CB 1.966 39.970 38.000 0.008 0.000 1.262 445 I HN 0.593 nan 8.210 nan 0.000 0.454 446 A N 4.032 126.857 122.820 0.008 0.000 2.355 446 A HA 0.873 5.189 4.320 -0.007 0.000 0.317 446 A C -0.080 177.507 177.584 0.005 0.000 1.094 446 A CA -0.519 51.522 52.037 0.007 0.000 0.764 446 A CB 0.865 19.870 19.000 0.008 0.000 1.230 446 A HN 0.534 nan 8.150 nan 0.000 0.448 447 T N 1.231 115.788 114.554 0.005 0.000 2.922 447 T HA 0.541 4.887 4.350 -0.007 0.000 0.285 447 T C 0.834 175.536 174.700 0.004 0.000 1.005 447 T CA 0.265 62.368 62.100 0.004 0.000 1.061 447 T CB 1.405 70.274 68.868 0.003 0.000 1.007 447 T HN 1.004 nan 8.240 nan 0.000 0.502 448 G N 0.447 109.248 108.800 0.003 0.000 2.365 448 G HA2 0.364 4.320 3.960 -0.007 0.000 0.249 448 G HA3 0.364 4.320 3.960 -0.007 0.000 0.249 448 G C 0.601 175.503 174.900 0.003 0.000 1.288 448 G CA -0.518 44.584 45.100 0.003 0.000 0.887 448 G HN 0.598 nan 8.290 nan 0.000 0.524 449 V N 3.217 123.133 119.914 0.003 0.000 3.013 449 V HA 0.268 4.384 4.120 -0.007 0.000 0.238 449 V C 1.185 177.281 176.094 0.002 0.000 1.161 449 V CA 0.647 62.948 62.300 0.003 0.000 1.170 449 V CB -0.471 31.353 31.823 0.003 0.000 0.917 449 V HN 0.484 nan 8.190 nan 0.000 0.478 450 L N -0.676 120.548 121.223 0.002 0.000 2.299 450 L HA 0.609 4.945 4.340 -0.007 0.000 0.268 450 L C -0.106 176.766 176.870 0.002 0.000 1.012 450 L CA -0.577 54.265 54.840 0.002 0.000 0.816 450 L CB 1.727 43.787 42.059 0.002 0.000 1.355 450 L HN 0.105 nan 8.230 nan 0.000 0.457 451 E N -0.151 120.050 120.200 0.002 0.000 2.370 451 E HA 0.235 4.581 4.350 -0.007 0.000 0.259 451 E C 0.376 176.977 176.600 0.002 0.000 0.947 451 E CA -0.633 55.768 56.400 0.002 0.000 0.809 451 E CB 2.121 31.822 29.700 0.001 0.000 1.300 451 E HN 0.442 nan 8.360 nan 0.000 0.419 452 L N 1.027 122.251 121.223 0.002 0.000 2.093 452 L HA -0.182 4.154 4.340 -0.007 0.000 0.208 452 L C 1.545 178.415 176.870 0.001 0.000 1.085 452 L CA 1.677 56.518 54.840 0.002 0.000 0.755 452 L CB 0.098 42.157 42.059 0.001 0.000 0.904 452 L HN 0.449 nan 8.230 nan 0.000 0.435 453 E N -0.244 119.957 120.200 0.001 0.000 2.274 453 E HA -0.164 4.182 4.350 -0.007 0.000 0.194 453 E C 1.509 178.109 176.600 0.001 0.000 0.996 453 E CA 1.040 57.441 56.400 0.001 0.000 0.840 453 E CB -0.152 29.548 29.700 0.001 0.000 0.772 453 E HN 0.526 nan 8.360 nan 0.000 0.491 454 D N 0.142 120.543 120.400 0.001 0.000 2.234 454 D HA -0.054 4.581 4.640 -0.007 0.000 0.205 454 D C 1.880 178.181 176.300 0.002 0.000 0.962 454 D CA 0.695 54.696 54.000 0.001 0.000 0.855 454 D CB -0.101 40.700 40.800 0.002 0.000 0.951 454 D HN 0.421 nan 8.370 nan 0.000 0.500 455 I N -1.397 119.174 120.570 0.002 0.000 3.427 455 I HA 0.189 4.355 4.170 -0.007 0.000 0.288 455 I C 0.924 177.042 176.117 0.001 0.000 1.249 455 I CA -0.275 61.026 61.300 0.002 0.000 1.421 455 I CB 0.070 38.071 38.000 0.002 0.000 1.086 455 I HN -0.191 nan 8.210 nan 0.000 0.448 456 R N 0.000 120.501 120.500 0.001 0.000 2.786 456 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 456 R CA 0.000 56.101 56.100 0.001 0.000 0.921 456 R CB 0.000 30.301 30.300 0.001 0.000 0.687 456 R HN 0.000 nan 8.270 nan 0.000 0.535