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 3f9m_1_A DATA FIRST_RESID 4 DATA SEQUENCE ENLYFQGMKK EKVEQILAEF QLQEEDLKKV MRRMQKEMDR GLRLETHEEA DATA SEQUENCE SVKMLPTYVR STPEGSEVGD FLSLDLGGTN FRVMLVKVGE XXXXQWSVKT DATA SEQUENCE KHQMYSIPED AMTGTAEMLF DYISECISDF LDKHQMKHKK LPLGFTFSFP DATA SEQUENCE VRHEDIDKGI LLNWTKGFKA SGAEGNNVVG LLRDAIKRRG DFEMDVVAMV DATA SEQUENCE NDTVATMISC YYEDHQCEVG MIVGTGCNAC YMEEMQNVEL VEGDEGRMCV DATA SEQUENCE NTEWGAFGDS GELDEFLLEY DRLVDESSAN PGQQLYEKLI GGKYMGELVR DATA SEQUENCE LVLLRLVDEN LLFHGEASEQ LRTRGAFETR FVSQVESDTG DRKQIYNILS DATA SEQUENCE TLGLRPSTTD CDIVRRACES VSTRAAHMCS AGLAGVINRM RESRSEDVMR DATA SEQUENCE ITVGVDGSVY KLHPSFKERF HASVRRLTPS CEITFIESEE GSGRGAALVS DATA SEQUENCE AVACK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.669 176.600 0.115 0.000 1.382 4 E CA 0.000 56.449 56.400 0.082 0.000 0.976 4 E CB 0.000 29.740 29.700 0.066 0.000 0.812 5 N N 2.225 121.004 118.700 0.132 0.000 2.767 5 N HA -0.179 4.603 4.740 0.069 0.000 0.304 5 N C 0.674 176.244 175.510 0.099 0.000 1.141 5 N CA 0.557 53.696 53.050 0.148 0.000 0.772 5 N CB -0.285 38.395 38.487 0.322 0.000 0.993 5 N HN 0.335 nan 8.380 nan 0.000 0.579 6 L N 3.397 124.651 121.223 0.052 0.000 2.189 6 L HA -0.186 4.195 4.340 0.069 0.000 0.214 6 L C 1.968 178.843 176.870 0.007 0.000 1.097 6 L CA 1.648 56.505 54.840 0.029 0.000 0.764 6 L CB -1.133 40.939 42.059 0.023 0.000 0.900 6 L HN 0.686 nan 8.230 nan 0.000 0.436 7 Y N -0.618 119.583 120.300 -0.166 0.000 2.145 7 Y HA -0.262 4.330 4.550 0.069 0.000 0.286 7 Y C 2.319 178.079 175.900 -0.232 0.000 1.145 7 Y CA 1.507 59.447 58.100 -0.268 0.000 1.148 7 Y CB -0.546 37.631 38.460 -0.470 0.000 0.981 7 Y HN 0.141 nan 8.280 nan 0.000 0.507 8 F N -0.023 119.904 119.950 -0.038 0.000 2.234 8 F HA -0.224 4.344 4.527 0.069 0.000 0.299 8 F C 2.381 178.099 175.800 -0.137 0.000 1.087 8 F CA 0.756 58.680 58.000 -0.125 0.000 1.340 8 F CB -0.238 38.762 39.000 -0.000 0.000 1.031 8 F HN 0.100 nan 8.300 nan 0.000 0.500 9 Q N 0.282 120.117 119.800 0.058 0.000 2.079 9 Q HA -0.084 4.297 4.340 0.069 0.000 0.200 9 Q C 2.611 178.576 176.000 -0.058 0.000 0.974 9 Q CA 1.434 57.237 55.803 -0.000 0.000 0.840 9 Q CB -1.217 27.525 28.738 0.006 0.000 0.898 9 Q HN 0.478 nan 8.270 nan 0.000 0.430 10 G N 0.753 109.490 108.800 -0.104 0.000 2.418 10 G HA2 -0.223 3.779 3.960 0.069 0.000 0.217 10 G HA3 -0.223 3.779 3.960 0.069 0.000 0.217 10 G C 1.423 176.223 174.900 -0.167 0.000 1.158 10 G CA 0.779 45.800 45.100 -0.131 0.000 0.771 10 G HN 0.162 nan 8.290 nan 0.000 0.545 11 M N 0.548 119.993 119.600 -0.259 0.000 2.117 11 M HA 0.043 4.565 4.480 0.069 0.000 0.262 11 M C 2.382 178.623 176.300 -0.098 0.000 1.065 11 M CA 1.118 56.289 55.300 -0.216 0.000 1.114 11 M CB -1.028 31.416 32.600 -0.260 0.000 1.361 11 M HN 0.200 nan 8.290 nan 0.000 0.408 12 K N 0.272 120.631 120.400 -0.068 0.000 2.063 12 K HA -0.166 4.196 4.320 0.069 0.000 0.208 12 K C 2.073 178.635 176.600 -0.062 0.000 1.048 12 K CA 1.349 57.601 56.287 -0.057 0.000 0.928 12 K CB -0.113 32.352 32.500 -0.059 0.000 0.713 12 K HN 0.333 nan 8.250 nan 0.000 0.442 13 K N 0.834 121.195 120.400 -0.066 0.000 2.097 13 K HA -0.157 4.204 4.320 0.069 0.000 0.206 13 K C 1.992 178.564 176.600 -0.047 0.000 1.049 13 K CA 1.349 57.601 56.287 -0.058 0.000 0.933 13 K CB 0.005 32.473 32.500 -0.054 0.000 0.717 13 K HN 0.221 nan 8.250 nan 0.000 0.442 14 E N 0.870 121.039 120.200 -0.052 0.000 2.085 14 E HA -0.196 4.196 4.350 0.069 0.000 0.194 14 E C 1.868 178.454 176.600 -0.023 0.000 0.994 14 E CA 1.316 57.694 56.400 -0.037 0.000 0.801 14 E CB 0.063 29.736 29.700 -0.046 0.000 0.743 14 E HN 0.229 nan 8.360 nan 0.000 0.453 15 K N 0.359 120.743 120.400 -0.027 0.000 2.057 15 K HA -0.103 4.259 4.320 0.069 0.000 0.206 15 K C 2.187 178.783 176.600 -0.007 0.000 1.050 15 K CA 0.981 57.260 56.287 -0.014 0.000 0.935 15 K CB -0.070 32.419 32.500 -0.017 0.000 0.715 15 K HN -0.029 nan 8.250 nan 0.000 0.439 16 V N 2.035 121.936 119.914 -0.022 0.000 2.287 16 V HA -0.232 3.929 4.120 0.069 0.000 0.248 16 V C 2.184 178.279 176.094 0.001 0.000 1.053 16 V CA 1.745 64.033 62.300 -0.020 0.000 1.027 16 V CB -0.371 31.422 31.823 -0.051 0.000 0.646 16 V HN 0.296 nan 8.190 nan 0.000 0.447 17 E N -0.089 120.109 120.200 -0.004 0.000 2.110 17 E HA -0.253 4.139 4.350 0.069 0.000 0.193 17 E C 2.257 178.876 176.600 0.033 0.000 0.988 17 E CA 1.288 57.694 56.400 0.011 0.000 0.804 17 E CB -0.286 29.415 29.700 0.002 0.000 0.745 17 E HN 0.702 nan 8.360 nan 0.000 0.458 18 Q N 0.023 119.840 119.800 0.028 0.000 2.124 18 Q HA -0.058 4.323 4.340 0.069 0.000 0.202 18 Q C 2.327 178.362 176.000 0.058 0.000 0.977 18 Q CA 0.946 56.770 55.803 0.036 0.000 0.850 18 Q CB -0.064 28.689 28.738 0.024 0.000 0.901 18 Q HN 0.295 nan 8.270 nan 0.000 0.429 19 I N 0.157 120.767 120.570 0.067 0.000 2.286 19 I HA -0.240 3.971 4.170 0.069 0.000 0.245 19 I C 1.884 178.106 176.117 0.175 0.000 1.104 19 I CA 0.949 62.315 61.300 0.109 0.000 1.397 19 I CB -0.060 38.004 38.000 0.108 0.000 1.072 19 I HN 0.193 nan 8.210 nan 0.000 0.417 20 L N 0.415 121.730 121.223 0.154 0.000 2.291 20 L HA -0.063 4.319 4.340 0.069 0.000 0.214 20 L C 2.752 179.777 176.870 0.257 0.000 1.120 20 L CA 0.609 55.587 54.840 0.229 0.000 0.799 20 L CB -0.625 41.479 42.059 0.075 0.000 0.925 20 L HN 0.208 nan 8.230 nan 0.000 0.446 21 A N 0.083 122.996 122.820 0.154 0.000 2.032 21 A HA -0.274 4.088 4.320 0.069 0.000 0.221 21 A C 2.206 179.873 177.584 0.138 0.000 1.165 21 A CA 1.773 53.885 52.037 0.126 0.000 0.645 21 A CB -0.466 18.582 19.000 0.080 0.000 0.807 21 A HN 0.473 nan 8.150 nan 0.000 0.453 22 E N -1.362 118.915 120.200 0.129 0.000 2.209 22 E HA -0.194 4.197 4.350 0.069 0.000 0.196 22 E C 1.133 177.728 176.600 -0.008 0.000 0.993 22 E CA 1.057 57.477 56.400 0.034 0.000 0.819 22 E CB -0.190 29.490 29.700 -0.034 0.000 0.745 22 E HN 0.738 nan 8.360 nan 0.000 0.477 23 F N 0.951 120.954 119.950 0.087 0.000 2.710 23 F HA 0.051 4.619 4.527 0.069 0.000 0.298 23 F C 0.993 176.833 175.800 0.066 0.000 1.137 23 F CA 0.265 58.309 58.000 0.074 0.000 1.444 23 F CB 0.177 39.194 39.000 0.029 0.000 1.111 23 F HN -0.143 nan 8.300 nan 0.000 0.580 24 Q N 1.297 121.229 119.800 0.220 0.000 2.361 24 Q HA 0.297 4.678 4.340 0.069 0.000 0.276 24 Q C -0.760 175.328 176.000 0.147 0.000 1.022 24 Q CA 0.320 56.222 55.803 0.165 0.000 0.898 24 Q CB 0.780 29.593 28.738 0.125 0.000 1.246 24 Q HN 0.242 nan 8.270 nan 0.000 0.410 25 L N 2.964 124.271 121.223 0.140 0.000 2.349 25 L HA 0.287 4.668 4.340 0.069 0.000 0.278 25 L C -0.234 176.665 176.870 0.047 0.000 0.996 25 L CA -1.001 53.888 54.840 0.081 0.000 0.825 25 L CB 1.572 43.642 42.059 0.017 0.000 1.243 25 L HN 0.471 nan 8.230 nan 0.000 0.412 26 Q N 1.791 121.615 119.800 0.040 0.000 2.443 26 Q HA 0.097 4.478 4.340 0.069 0.000 0.232 26 Q C 0.816 176.794 176.000 -0.037 0.000 1.026 26 Q CA -0.046 55.764 55.803 0.011 0.000 0.924 26 Q CB 0.949 29.707 28.738 0.033 0.000 1.256 26 Q HN 0.569 nan 8.270 nan 0.000 0.519 27 E N 0.797 120.962 120.200 -0.057 0.000 2.118 27 E HA -0.244 4.148 4.350 0.069 0.000 0.195 27 E C 1.360 177.927 176.600 -0.055 0.000 0.992 27 E CA 1.156 57.505 56.400 -0.084 0.000 0.804 27 E CB 0.223 29.878 29.700 -0.076 0.000 0.741 27 E HN 0.461 nan 8.360 nan 0.000 0.458 28 E N 0.892 121.081 120.200 -0.019 0.000 2.106 28 E HA -0.162 4.230 4.350 0.069 0.000 0.192 28 E C 1.531 178.149 176.600 0.029 0.000 0.984 28 E CA 0.984 57.387 56.400 0.005 0.000 0.806 28 E CB -0.083 29.630 29.700 0.021 0.000 0.750 28 E HN 0.199 nan 8.360 nan 0.000 0.458 29 D N -0.166 120.260 120.400 0.044 0.000 2.104 29 D HA -0.162 4.520 4.640 0.069 0.000 0.194 29 D C 2.031 178.277 176.300 -0.090 0.000 0.994 29 D CA 0.878 54.917 54.000 0.065 0.000 0.830 29 D CB -0.204 40.633 40.800 0.061 0.000 0.959 29 D HN 0.246 nan 8.370 nan 0.000 0.452 30 L N 0.546 121.696 121.223 -0.123 0.000 2.093 30 L HA -0.134 4.248 4.340 0.069 0.000 0.208 30 L C 2.432 179.240 176.870 -0.104 0.000 1.085 30 L CA 1.028 55.779 54.840 -0.149 0.000 0.755 30 L CB -0.262 41.702 42.059 -0.157 0.000 0.904 30 L HN -0.035 nan 8.230 nan 0.000 0.435 31 K N 0.202 120.562 120.400 -0.068 0.000 2.097 31 K HA -0.220 4.142 4.320 0.069 0.000 0.206 31 K C 2.168 178.754 176.600 -0.023 0.000 1.049 31 K CA 1.229 57.487 56.287 -0.049 0.000 0.933 31 K CB -0.059 32.422 32.500 -0.032 0.000 0.717 31 K HN 0.176 nan 8.250 nan 0.000 0.442 32 K N 1.027 121.438 120.400 0.019 0.000 2.026 32 K HA -0.134 4.227 4.320 0.069 0.000 0.208 32 K C 1.967 178.613 176.600 0.078 0.000 1.048 32 K CA 1.220 57.554 56.287 0.077 0.000 0.929 32 K CB 0.017 32.621 32.500 0.173 0.000 0.713 32 K HN -0.092 nan 8.250 nan 0.000 0.439 33 V N 1.839 121.771 119.914 0.030 0.000 2.332 33 V HA -0.311 3.850 4.120 0.069 0.000 0.248 33 V C 2.458 178.468 176.094 -0.139 0.000 1.055 33 V CA 2.164 64.463 62.300 -0.001 0.000 1.038 33 V CB -0.448 31.301 31.823 -0.123 0.000 0.651 33 V HN 0.498 nan 8.190 nan 0.000 0.450 34 M N -0.374 119.140 119.600 -0.144 0.000 2.080 34 M HA -0.226 4.296 4.480 0.069 0.000 0.260 34 M C 2.507 178.720 176.300 -0.146 0.000 1.068 34 M CA 1.944 57.137 55.300 -0.178 0.000 1.109 34 M CB -0.224 32.301 32.600 -0.126 0.000 1.342 34 M HN 0.192 nan 8.290 nan 0.000 0.405 35 R N -0.445 120.012 120.500 -0.072 0.000 2.081 35 R HA -0.116 4.265 4.340 0.069 0.000 0.235 35 R C 2.258 178.545 176.300 -0.022 0.000 1.131 35 R CA 1.625 57.702 56.100 -0.039 0.000 0.960 35 R CB -0.337 29.960 30.300 -0.004 0.000 0.856 35 R HN 0.486 nan 8.270 nan 0.000 0.436 36 R N 0.045 120.558 120.500 0.021 0.000 2.092 36 R HA -0.109 4.272 4.340 0.069 0.000 0.231 36 R C 2.267 178.587 176.300 0.034 0.000 1.119 36 R CA 1.495 57.671 56.100 0.126 0.000 0.970 36 R CB -0.274 30.225 30.300 0.331 0.000 0.864 36 R HN 0.115 nan 8.270 nan 0.000 0.440 37 M N 1.169 120.561 119.600 -0.347 0.000 2.117 37 M HA -0.190 4.331 4.480 0.069 0.000 0.262 37 M C 1.883 178.038 176.300 -0.242 0.000 1.065 37 M CA 1.812 56.721 55.300 -0.652 0.000 1.114 37 M CB -0.037 32.022 32.600 -0.903 0.000 1.361 37 M HN 0.020 nan 8.290 nan 0.000 0.408 38 Q N -0.353 119.351 119.800 -0.161 0.000 2.124 38 Q HA -0.221 4.161 4.340 0.069 0.000 0.202 38 Q C 2.163 178.147 176.000 -0.028 0.000 0.977 38 Q CA 1.802 57.554 55.803 -0.085 0.000 0.850 38 Q CB -0.342 28.353 28.738 -0.073 0.000 0.901 38 Q HN 0.611 nan 8.270 nan 0.000 0.429 39 K N 0.665 121.062 120.400 -0.004 0.000 2.057 39 K HA -0.197 4.164 4.320 0.069 0.000 0.207 39 K C 1.698 178.332 176.600 0.055 0.000 1.049 39 K CA 1.255 57.561 56.287 0.032 0.000 0.931 39 K CB 0.188 32.718 32.500 0.050 0.000 0.714 39 K HN 0.051 nan 8.250 nan 0.000 0.440 40 E N 0.483 120.732 120.200 0.081 0.000 2.152 40 E HA -0.137 4.255 4.350 0.069 0.000 0.192 40 E C 1.998 178.653 176.600 0.091 0.000 0.983 40 E CA 1.059 57.529 56.400 0.115 0.000 0.818 40 E CB -0.120 29.715 29.700 0.225 0.000 0.758 40 E HN 0.471 nan 8.360 nan 0.000 0.467 41 M N 0.682 120.317 119.600 0.058 0.000 2.132 41 M HA -0.151 4.371 4.480 0.069 0.000 0.263 41 M C 1.609 177.958 176.300 0.081 0.000 1.065 41 M CA 1.223 56.567 55.300 0.073 0.000 1.122 41 M CB -0.230 32.389 32.600 0.032 0.000 1.365 41 M HN -0.078 nan 8.290 nan 0.000 0.411 42 D N 0.340 120.773 120.400 0.055 0.000 2.104 42 D HA -0.149 4.533 4.640 0.069 0.000 0.194 42 D C 2.052 178.394 176.300 0.070 0.000 0.994 42 D CA 1.389 55.422 54.000 0.056 0.000 0.830 42 D CB -0.356 40.467 40.800 0.038 0.000 0.959 42 D HN 0.340 nan 8.370 nan 0.000 0.452 43 R N 0.199 120.741 120.500 0.071 0.000 2.081 43 R HA -0.056 4.326 4.340 0.069 0.000 0.235 43 R C 2.441 178.802 176.300 0.102 0.000 1.131 43 R CA 1.299 57.443 56.100 0.074 0.000 0.960 43 R CB -0.527 29.811 30.300 0.063 0.000 0.856 43 R HN 0.177 nan 8.270 nan 0.000 0.436 44 G N 0.505 109.376 108.800 0.119 0.000 2.443 44 G HA2 -0.186 3.816 3.960 0.069 0.000 0.219 44 G HA3 -0.186 3.816 3.960 0.069 0.000 0.219 44 G C 1.317 176.378 174.900 0.267 0.000 1.131 44 G CA 0.352 45.564 45.100 0.187 0.000 0.775 44 G HN 0.158 nan 8.290 nan 0.000 0.547 45 L N -0.506 120.812 121.223 0.159 0.000 2.418 45 L HA 0.208 4.590 4.340 0.069 0.000 0.218 45 L C 1.369 178.282 176.870 0.071 0.000 1.125 45 L CA 0.053 54.956 54.840 0.104 0.000 0.835 45 L CB 0.050 42.159 42.059 0.084 0.000 0.953 45 L HN 0.035 nan 8.230 nan 0.000 0.454 46 R N -0.135 120.421 120.500 0.092 0.000 2.349 46 R HA 0.124 4.505 4.340 0.069 0.000 0.299 46 R C 0.795 177.145 176.300 0.083 0.000 1.027 46 R CA -0.634 55.507 56.100 0.067 0.000 0.958 46 R CB 1.383 31.719 30.300 0.060 0.000 1.047 46 R HN -0.101 nan 8.270 nan 0.000 0.468 47 L N 2.549 123.800 121.223 0.047 0.000 2.042 47 L HA -0.205 4.177 4.340 0.069 0.000 0.210 47 L C 2.145 179.059 176.870 0.073 0.000 1.076 47 L CA 1.864 56.732 54.840 0.047 0.000 0.749 47 L CB -0.581 41.491 42.059 0.020 0.000 0.893 47 L HN 0.724 nan 8.230 nan 0.000 0.432 48 E N -1.347 118.888 120.200 0.058 0.000 2.150 48 E HA -0.179 4.213 4.350 0.069 0.000 0.193 48 E C 1.298 177.935 176.600 0.062 0.000 0.985 48 E CA 1.647 58.078 56.400 0.052 0.000 0.814 48 E CB 0.171 29.893 29.700 0.037 0.000 0.752 48 E HN 0.633 nan 8.360 nan 0.000 0.466 49 T N -3.147 111.454 114.554 0.077 0.000 3.044 49 T HA 0.044 4.435 4.350 0.069 0.000 0.260 49 T C 1.271 176.019 174.700 0.081 0.000 1.019 49 T CA 0.178 62.318 62.100 0.067 0.000 0.921 49 T CB -0.136 68.766 68.868 0.055 0.000 1.053 49 T HN 0.193 nan 8.240 nan 0.000 0.533 50 H N 2.140 121.230 119.070 0.034 0.000 2.352 50 H HA -0.027 4.570 4.556 0.069 0.000 0.299 50 H C 2.105 177.458 175.328 0.041 0.000 1.097 50 H CA 1.969 58.041 56.048 0.040 0.000 1.311 50 H CB -0.003 29.781 29.762 0.037 0.000 1.377 50 H HN 0.153 nan 8.280 nan 0.000 0.504 51 E N 0.160 120.350 120.200 -0.016 0.000 2.150 51 E HA -0.160 4.231 4.350 0.069 0.000 0.193 51 E C 2.075 178.626 176.600 -0.082 0.000 0.985 51 E CA 1.402 57.764 56.400 -0.063 0.000 0.814 51 E CB -0.127 29.598 29.700 0.041 0.000 0.752 51 E HN 0.923 nan 8.360 nan 0.000 0.466 52 E N 0.331 120.504 120.200 -0.046 0.000 2.385 52 E HA 0.166 4.557 4.350 0.069 0.000 0.194 52 E C 0.552 177.129 176.600 -0.038 0.000 1.013 52 E CA 0.234 56.615 56.400 -0.031 0.000 0.866 52 E CB 0.109 29.806 29.700 -0.005 0.000 0.832 52 E HN -0.004 nan 8.360 nan 0.000 0.500 53 A N 1.805 124.589 122.820 -0.061 0.000 2.520 53 A HA 0.100 4.462 4.320 0.069 0.000 0.245 53 A C 1.369 178.937 177.584 -0.026 0.000 1.072 53 A CA 0.357 52.376 52.037 -0.030 0.000 0.761 53 A CB 0.378 19.360 19.000 -0.030 0.000 1.004 53 A HN 0.406 nan 8.150 nan 0.000 0.499 54 S N 1.819 117.534 115.700 0.026 0.000 2.428 54 S HA -0.009 4.503 4.470 0.069 0.000 0.230 54 S C 0.502 175.162 174.600 0.101 0.000 1.014 54 S CA 1.034 59.262 58.200 0.048 0.000 0.957 54 S CB -0.300 62.921 63.200 0.036 0.000 0.784 54 S HN 0.538 nan 8.310 nan 0.000 0.499 55 V N 3.086 123.078 119.914 0.130 0.000 2.311 55 V HA 0.342 4.503 4.120 0.069 0.000 0.275 55 V C 0.667 176.835 176.094 0.123 0.000 1.022 55 V CA -0.678 61.723 62.300 0.168 0.000 0.830 55 V CB 1.422 33.365 31.823 0.201 0.000 1.012 55 V HN 0.222 nan 8.190 nan 0.000 0.452 56 K N 3.626 124.097 120.400 0.118 0.000 2.296 56 K HA 0.159 4.520 4.320 0.069 0.000 0.200 56 K C 0.839 177.587 176.600 0.247 0.000 1.048 56 K CA 0.252 56.607 56.287 0.114 0.000 0.966 56 K CB -0.054 32.513 32.500 0.112 0.000 0.754 56 K HN 0.662 nan 8.250 nan 0.000 0.466 57 M N 0.677 120.392 119.600 0.192 0.000 2.350 57 M HA -0.215 4.306 4.480 0.069 0.000 0.190 57 M C -0.696 175.684 176.300 0.132 0.000 0.710 57 M CA 0.625 56.028 55.300 0.172 0.000 0.495 57 M CB -2.568 30.143 32.600 0.186 0.000 1.136 57 M HN 0.015 nan 8.290 nan 0.000 0.901 58 L N 1.997 123.292 121.223 0.120 0.000 2.361 58 L HA 0.275 4.656 4.340 0.069 0.000 0.278 58 L C -1.560 175.312 176.870 0.003 0.000 1.113 58 L CA -1.640 53.261 54.840 0.102 0.000 0.849 58 L CB 0.437 42.588 42.059 0.153 0.000 1.155 58 L HN 0.086 nan 8.230 nan 0.000 0.452 59 P HA 0.023 nan 4.420 nan 0.000 0.268 59 P C 0.566 177.778 177.300 -0.146 0.000 1.204 59 P CA -0.107 62.888 63.100 -0.175 0.000 0.768 59 P CB 0.765 32.298 31.700 -0.278 0.000 0.842 60 T N -0.815 113.582 114.554 -0.263 0.000 3.044 60 T HA 0.037 4.428 4.350 0.069 0.000 0.250 60 T C 0.515 175.030 174.700 -0.309 0.000 1.081 60 T CA 0.009 61.882 62.100 -0.378 0.000 1.040 60 T CB -0.891 67.804 68.868 -0.289 0.000 0.962 60 T HN 0.319 nan 8.240 nan 0.000 0.506 61 Y N -0.181 119.949 120.300 -0.282 0.000 4.604 61 Y HA -0.196 4.395 4.550 0.068 0.000 0.230 61 Y C 0.117 175.911 175.900 -0.176 0.000 1.066 61 Y CA 0.142 58.126 58.100 -0.193 0.000 1.990 61 Y CB -2.336 36.040 38.460 -0.140 0.000 1.619 61 Y HN 0.217 nan 8.280 nan 0.000 0.649 62 V N 2.259 122.093 119.914 -0.132 0.000 2.353 62 V HA 0.269 4.430 4.120 0.069 0.000 0.264 62 V C 0.597 176.593 176.094 -0.163 0.000 1.049 62 V CA -0.285 61.936 62.300 -0.131 0.000 0.896 62 V CB 1.026 32.761 31.823 -0.148 0.000 1.025 62 V HN 0.104 nan 8.190 nan 0.000 0.475 63 R N 2.866 123.284 120.500 -0.136 0.000 2.598 63 R HA 0.544 4.926 4.340 0.069 0.000 0.279 63 R C 0.402 176.603 176.300 -0.165 0.000 0.984 63 R CA -0.435 55.577 56.100 -0.147 0.000 0.999 63 R CB 1.503 31.739 30.300 -0.107 0.000 1.114 63 R HN 0.765 nan 8.270 nan 0.000 0.493 64 S N 0.026 115.623 115.700 -0.172 0.000 2.572 64 S HA 0.093 4.605 4.470 0.069 0.000 0.279 64 S C 0.427 174.939 174.600 -0.145 0.000 1.341 64 S CA -0.375 57.711 58.200 -0.189 0.000 1.043 64 S CB 1.348 64.451 63.200 -0.162 0.000 0.887 64 S HN 0.692 nan 8.310 nan 0.000 0.516 65 T N -0.086 114.377 114.554 -0.152 0.000 3.010 65 T HA 0.298 4.689 4.350 0.069 0.000 0.252 65 T C -1.415 173.113 174.700 -0.287 0.000 0.963 65 T CA 0.168 62.141 62.100 -0.211 0.000 0.952 65 T CB -0.446 68.348 68.868 -0.123 0.000 1.182 65 T HN 0.641 nan 8.240 nan 0.000 0.495 66 P HA 0.508 nan 4.420 nan 0.000 0.198 66 P C -1.157 176.113 177.300 -0.049 0.000 0.768 66 P CA 0.344 63.383 63.100 -0.101 0.000 1.032 66 P CB 1.200 32.846 31.700 -0.091 0.000 0.851 67 E N -0.108 120.075 120.200 -0.030 0.000 2.879 67 E HA 0.430 4.821 4.350 0.069 0.000 0.345 67 E C -1.037 175.561 176.600 -0.004 0.000 0.955 67 E CA 0.370 56.765 56.400 -0.008 0.000 0.801 67 E CB 0.447 30.142 29.700 -0.008 0.000 1.324 67 E HN 0.631 nan 8.360 nan 0.000 0.417 68 G N 3.004 111.808 108.800 0.006 0.000 3.129 68 G HA2 -0.070 3.931 3.960 0.069 0.000 0.385 68 G HA3 -0.070 3.931 3.960 0.069 0.000 0.385 68 G C -0.380 174.517 174.900 -0.006 0.000 1.046 68 G CA 0.215 45.316 45.100 0.003 0.000 0.933 68 G HN 0.847 nan 8.290 nan 0.000 0.424 69 S N 1.028 116.718 115.700 -0.016 0.000 2.509 69 S HA 0.696 5.208 4.470 0.069 0.000 0.297 69 S C 0.331 174.919 174.600 -0.021 0.000 1.118 69 S CA -0.232 57.945 58.200 -0.038 0.000 1.074 69 S CB 1.911 65.060 63.200 -0.085 0.000 1.038 69 S HN 0.962 nan 8.310 nan 0.000 0.498 70 E N 1.563 121.776 120.200 0.022 0.000 2.392 70 E HA 0.408 4.799 4.350 0.069 0.000 0.259 70 E C -0.262 176.397 176.600 0.098 0.000 1.108 70 E CA -0.293 56.160 56.400 0.088 0.000 0.916 70 E CB 1.002 30.816 29.700 0.190 0.000 0.989 70 E HN 0.645 nan 8.360 nan 0.000 0.432 71 V N 0.075 120.040 119.914 0.084 0.000 3.046 71 V HA 1.038 5.200 4.120 0.069 0.000 0.316 71 V C 0.508 176.655 176.094 0.090 0.000 1.104 71 V CA 0.073 62.404 62.300 0.051 0.000 1.006 71 V CB 1.011 32.791 31.823 -0.073 0.000 1.058 71 V HN 0.944 nan 8.190 nan 0.000 0.440 72 G N 1.409 110.256 108.800 0.079 0.000 2.265 72 G HA2 0.058 4.060 3.960 0.069 0.000 0.246 72 G HA3 0.058 4.060 3.960 0.069 0.000 0.246 72 G C -1.658 173.223 174.900 -0.032 0.000 1.299 72 G CA -0.181 44.905 45.100 -0.024 0.000 1.117 72 G HN 0.917 nan 8.290 nan 0.000 0.485 73 D N 0.478 120.742 120.400 -0.228 0.000 2.198 73 D HA 0.696 5.378 4.640 0.069 0.000 0.245 73 D C -0.672 175.326 176.300 -0.503 0.000 1.079 73 D CA 0.397 54.297 54.000 -0.167 0.000 0.854 73 D CB 1.135 41.884 40.800 -0.086 0.000 1.148 73 D HN 0.236 nan 8.370 nan 0.000 0.456 74 F N 0.967 120.927 119.950 0.016 0.000 2.551 74 F HA 0.366 4.924 4.527 0.052 0.000 0.316 74 F C -0.174 175.640 175.800 0.022 0.000 1.089 74 F CA -1.134 56.876 58.000 0.016 0.000 0.915 74 F CB 1.530 40.532 39.000 0.003 0.000 1.186 74 F HN 0.055 nan 8.300 nan 0.000 0.456 75 L N 2.083 123.401 121.223 0.159 0.000 2.289 75 L HA 0.616 4.997 4.340 0.069 0.000 0.285 75 L C -0.451 176.468 176.870 0.081 0.000 1.049 75 L CA 0.209 55.095 54.840 0.077 0.000 0.804 75 L CB 1.233 43.308 42.059 0.026 0.000 1.195 75 L HN 0.529 nan 8.230 nan 0.000 0.428 76 S N 5.259 120.965 115.700 0.011 0.000 2.473 76 S HA 0.717 5.228 4.470 0.069 0.000 0.307 76 S C -0.683 173.886 174.600 -0.051 0.000 1.094 76 S CA -0.578 57.639 58.200 0.028 0.000 1.070 76 S CB 1.140 64.358 63.200 0.030 0.000 1.019 76 S HN 0.469 nan 8.310 nan 0.000 0.480 77 L N 2.366 123.619 121.223 0.050 0.000 2.330 77 L HA 0.685 5.067 4.340 0.069 0.000 0.271 77 L C -0.517 176.465 176.870 0.188 0.000 1.013 77 L CA -0.784 54.065 54.840 0.016 0.000 0.816 77 L CB 1.296 43.446 42.059 0.152 0.000 1.287 77 L HN 0.500 nan 8.230 nan 0.000 0.435 78 D N 2.597 123.016 120.400 0.031 0.000 2.686 78 D HA 0.408 5.089 4.640 0.069 0.000 0.249 78 D C -1.844 174.666 176.300 0.350 0.000 1.260 78 D CA -0.317 53.796 54.000 0.189 0.000 0.910 78 D CB 2.337 43.157 40.800 0.034 0.000 1.323 78 D HN 0.271 nan 8.370 nan 0.000 0.561 79 L N 3.331 124.898 121.223 0.572 0.000 2.356 79 L HA 0.789 5.171 4.340 0.069 0.000 0.277 79 L C 0.584 177.574 176.870 0.200 0.000 0.996 79 L CA 0.135 55.335 54.840 0.599 0.000 0.822 79 L CB 1.811 44.397 42.059 0.878 0.000 1.256 79 L HN 0.606 nan 8.230 nan 0.000 0.413 80 G N 2.151 111.003 108.800 0.087 0.000 4.589 80 G HA2 0.353 4.355 3.960 0.069 0.000 0.218 80 G HA3 0.353 4.355 3.960 0.069 0.000 0.218 80 G C -0.066 174.775 174.900 -0.098 0.000 0.678 80 G CA 0.165 45.062 45.100 -0.338 0.000 0.859 80 G HN 1.080 nan 8.290 nan 0.000 0.650 81 G N -0.353 108.553 108.800 0.178 0.000 3.135 81 G HA2 0.546 4.548 3.960 0.069 0.000 0.278 81 G HA3 0.546 4.548 3.960 0.069 0.000 0.278 81 G C 1.099 176.213 174.900 0.356 0.000 1.302 81 G CA 1.046 46.289 45.100 0.238 0.000 0.880 81 G HN 0.653 nan 8.290 nan 0.000 0.574 82 T N -1.618 113.050 114.554 0.190 0.000 3.035 82 T HA 0.070 4.461 4.350 0.069 0.000 0.268 82 T C 0.508 175.305 174.700 0.162 0.000 1.109 82 T CA 0.553 62.723 62.100 0.117 0.000 1.119 82 T CB -0.194 68.688 68.868 0.023 0.000 0.900 82 T HN 0.198 nan 8.240 nan 0.000 0.503 83 N N 0.899 119.716 118.700 0.196 0.000 2.399 83 N HA 0.447 5.229 4.740 0.069 0.000 0.295 83 N C -1.736 173.980 175.510 0.343 0.000 1.048 83 N CA -0.768 52.424 53.050 0.237 0.000 0.886 83 N CB 1.622 40.197 38.487 0.146 0.000 1.185 83 N HN 0.360 nan 8.380 nan 0.000 0.487 84 F N 1.817 121.930 119.950 0.272 0.000 2.415 84 F HA 0.451 5.023 4.527 0.076 0.000 0.348 84 F C -0.016 175.950 175.800 0.278 0.000 1.119 84 F CA -0.776 57.392 58.000 0.281 0.000 1.069 84 F CB 0.847 40.028 39.000 0.301 0.000 1.124 84 F HN 0.172 nan 8.300 nan 0.000 0.472 85 R N 5.183 125.350 120.500 -0.554 0.000 2.562 85 R HA 0.696 5.078 4.340 0.069 0.000 0.298 85 R C -1.606 174.293 176.300 -0.669 0.000 0.961 85 R CA -1.120 54.743 56.100 -0.395 0.000 0.881 85 R CB 2.366 32.566 30.300 -0.167 0.000 1.159 85 R HN 0.466 nan 8.270 nan 0.000 0.450 86 V N 3.696 123.335 119.914 -0.458 0.000 2.604 86 V HA 0.550 4.711 4.120 0.069 0.000 0.305 86 V C -0.333 175.391 176.094 -0.617 0.000 1.043 86 V CA -0.784 61.149 62.300 -0.611 0.000 0.888 86 V CB 1.870 33.253 31.823 -0.733 0.000 0.995 86 V HN 0.755 nan 8.190 nan 0.000 0.429 87 M N 4.723 124.017 119.600 -0.510 0.000 2.378 87 M HA 0.640 5.162 4.480 0.069 0.000 0.289 87 M C -2.330 173.901 176.300 -0.114 0.000 1.136 87 M CA -0.798 54.374 55.300 -0.213 0.000 0.917 87 M CB 2.180 34.744 32.600 -0.061 0.000 1.669 87 M HN 0.606 nan 8.290 nan 0.000 0.461 88 L N 5.748 127.039 121.223 0.113 0.000 2.264 88 L HA 0.750 5.131 4.340 0.069 0.000 0.289 88 L C -1.325 175.625 176.870 0.133 0.000 1.044 88 L CA -0.342 54.592 54.840 0.158 0.000 0.807 88 L CB 1.551 43.738 42.059 0.213 0.000 1.192 88 L HN 0.542 nan 8.230 nan 0.000 0.425 89 V N 4.608 124.611 119.914 0.149 0.000 2.656 89 V HA 0.572 4.733 4.120 0.069 0.000 0.307 89 V C -0.732 175.488 176.094 0.210 0.000 1.051 89 V CA -0.820 61.576 62.300 0.160 0.000 0.893 89 V CB 1.815 33.711 31.823 0.122 0.000 0.999 89 V HN 0.865 nan 8.190 nan 0.000 0.426 90 K N 4.379 124.903 120.400 0.207 0.000 2.227 90 K HA 0.707 5.068 4.320 0.069 0.000 0.280 90 K C -1.203 175.481 176.600 0.141 0.000 1.041 90 K CA -0.505 55.914 56.287 0.221 0.000 0.905 90 K CB 1.598 34.270 32.500 0.286 0.000 1.068 90 K HN 0.726 nan 8.250 nan 0.000 0.470 91 V N 3.094 123.011 119.914 0.005 0.000 2.513 91 V HA 0.722 4.883 4.120 0.069 0.000 0.299 91 V C 0.408 176.059 176.094 -0.739 0.000 1.035 91 V CA -0.491 61.599 62.300 -0.350 0.000 0.889 91 V CB 1.524 33.183 31.823 -0.273 0.000 0.988 91 V HN 1.002 nan 8.190 nan 0.000 0.440 92 G N 2.328 110.162 108.800 -1.610 0.000 2.687 92 G HA2 0.615 4.616 3.960 0.069 0.000 0.291 92 G HA3 0.615 4.616 3.960 0.069 0.000 0.291 92 G C -0.567 173.452 174.900 -1.469 0.000 1.420 92 G CA 0.096 44.179 45.100 -1.694 0.000 0.796 92 G HN 0.964 nan 8.290 nan 0.000 0.485 99 W N 1.301 122.420 121.300 -0.302 0.000 2.253 99 W HA 0.859 5.529 4.660 0.018 0.000 0.348 99 W C -0.498 175.893 176.519 -0.213 0.000 1.229 99 W CA -0.690 56.513 57.345 -0.237 0.000 1.335 99 W CB 0.773 30.181 29.460 -0.087 0.000 1.165 99 W HN 0.678 nan 8.180 nan 0.000 0.631 100 S N 0.641 116.506 115.700 0.274 0.000 2.546 100 S HA 0.563 5.074 4.470 0.069 0.000 0.272 100 S C -1.508 173.258 174.600 0.277 0.000 1.140 100 S CA -0.937 57.381 58.200 0.196 0.000 0.920 100 S CB 1.792 64.992 63.200 0.000 0.000 1.083 100 S HN 0.739 nan 8.310 nan 0.000 0.476 101 V N 2.808 122.898 119.914 0.293 0.000 2.577 101 V HA 0.572 4.733 4.120 0.069 0.000 0.303 101 V C -0.527 175.655 176.094 0.148 0.000 1.042 101 V CA -0.746 61.669 62.300 0.193 0.000 0.872 101 V CB 1.666 33.590 31.823 0.167 0.000 0.998 101 V HN 1.051 nan 8.190 nan 0.000 0.423 102 K N 4.130 124.590 120.400 0.100 0.000 2.402 102 K HA 0.136 4.497 4.320 0.069 0.000 0.285 102 K C 0.849 177.515 176.600 0.111 0.000 1.054 102 K CA 0.830 57.173 56.287 0.094 0.000 1.001 102 K CB 1.213 33.742 32.500 0.048 0.000 0.946 102 K HN 1.000 nan 8.250 nan 0.000 0.473 103 T N 1.491 116.117 114.554 0.121 0.000 3.045 103 T HA 0.188 4.580 4.350 0.069 0.000 0.239 103 T C 0.019 174.767 174.700 0.079 0.000 1.008 103 T CA 0.200 62.358 62.100 0.095 0.000 1.143 103 T CB 0.309 69.224 68.868 0.079 0.000 0.894 103 T HN 0.469 nan 8.240 nan 0.000 0.451 104 K N 0.712 121.164 120.400 0.086 0.000 2.477 104 K HA 0.643 5.004 4.320 0.069 0.000 0.255 104 K C -1.532 175.232 176.600 0.273 0.000 0.952 104 K CA -0.817 55.477 56.287 0.012 0.000 0.826 104 K CB 1.924 34.124 32.500 -0.500 0.000 1.331 104 K HN 0.756 nan 8.250 nan 0.000 0.437 105 H N -1.185 118.024 119.070 0.232 0.000 3.038 105 H HA 0.600 5.186 4.556 0.051 0.000 0.362 105 H C -1.559 173.941 175.328 0.287 0.000 1.167 105 H CA -0.955 55.227 56.048 0.224 0.000 1.197 105 H CB 1.634 31.436 29.762 0.066 0.000 1.840 105 H HN 0.438 nan 8.280 nan 0.000 0.540 106 Q N 2.414 122.364 119.800 0.250 0.000 2.340 106 Q HA 0.493 4.874 4.340 0.069 0.000 0.276 106 Q C -1.659 174.280 176.000 -0.100 0.000 1.048 106 Q CA -1.395 54.443 55.803 0.058 0.000 0.832 106 Q CB 2.619 31.439 28.738 0.135 0.000 1.373 106 Q HN 0.805 nan 8.270 nan 0.000 0.409 107 M N 1.009 120.473 119.600 -0.227 0.000 2.528 107 M HA 0.610 5.132 4.480 0.069 0.000 0.321 107 M C -2.053 174.040 176.300 -0.345 0.000 1.153 107 M CA -0.132 55.079 55.300 -0.149 0.000 0.951 107 M CB 1.396 33.988 32.600 -0.014 0.000 1.705 107 M HN 0.417 nan 8.290 nan 0.000 0.451 108 Y N 0.191 120.600 120.300 0.181 0.000 2.391 108 Y HA 0.608 5.197 4.550 0.065 0.000 0.341 108 Y C 0.054 176.131 175.900 0.296 0.000 0.965 108 Y CA -0.849 57.409 58.100 0.263 0.000 1.067 108 Y CB 2.230 40.892 38.460 0.336 0.000 1.199 108 Y HN 0.892 nan 8.280 nan 0.000 0.450 109 S N 3.911 119.817 115.700 0.343 0.000 2.510 109 S HA 0.412 4.923 4.470 0.069 0.000 0.279 109 S C -0.300 174.412 174.600 0.187 0.000 1.284 109 S CA -0.470 57.858 58.200 0.214 0.000 1.059 109 S CB -0.207 63.059 63.200 0.109 0.000 0.901 109 S HN 0.525 nan 8.310 nan 0.000 0.491 110 I N 7.658 128.276 120.570 0.080 0.000 2.352 110 I HA 0.271 4.483 4.170 0.069 0.000 0.290 110 I C -1.698 174.230 176.117 -0.314 0.000 1.036 110 I CA -2.176 59.013 61.300 -0.185 0.000 1.336 110 I CB 0.836 38.791 38.000 -0.074 0.000 1.407 110 I HN 0.502 nan 8.210 nan 0.000 0.497 111 P HA 0.012 nan 4.420 nan 0.000 0.269 111 P C 0.317 177.440 177.300 -0.295 0.000 1.209 111 P CA -0.054 62.841 63.100 -0.341 0.000 0.776 111 P CB 1.115 32.593 31.700 -0.370 0.000 0.876 112 E N 1.985 122.054 120.200 -0.218 0.000 2.085 112 E HA -0.227 4.165 4.350 0.069 0.000 0.194 112 E C 1.332 177.803 176.600 -0.215 0.000 0.994 112 E CA 1.897 58.170 56.400 -0.212 0.000 0.801 112 E CB -0.560 29.048 29.700 -0.153 0.000 0.743 112 E HN 0.507 nan 8.360 nan 0.000 0.453 113 D N -0.379 119.914 120.400 -0.178 0.000 2.228 113 D HA -0.210 4.472 4.640 0.069 0.000 0.203 113 D C 1.508 177.709 176.300 -0.165 0.000 0.988 113 D CA 1.307 55.219 54.000 -0.147 0.000 0.864 113 D CB -0.104 40.630 40.800 -0.110 0.000 0.928 113 D HN 0.302 nan 8.370 nan 0.000 0.469 114 A N 0.194 122.878 122.820 -0.226 0.000 2.095 114 A HA 0.179 4.541 4.320 0.069 0.000 0.212 114 A C 2.250 179.665 177.584 -0.283 0.000 1.162 114 A CA 0.016 51.922 52.037 -0.219 0.000 0.753 114 A CB -0.186 18.656 19.000 -0.263 0.000 0.840 114 A HN 0.058 nan 8.150 nan 0.000 0.468 115 M N -0.237 119.123 119.600 -0.399 0.000 2.388 115 M HA -0.036 4.486 4.480 0.069 0.000 0.265 115 M C 1.451 177.416 176.300 -0.558 0.000 1.088 115 M CA 1.640 56.548 55.300 -0.653 0.000 1.134 115 M CB 0.220 32.281 32.600 -0.899 0.000 1.384 115 M HN 0.540 nan 8.290 nan 0.000 0.447 116 T N -3.691 110.654 114.554 -0.347 0.000 3.170 116 T HA 0.386 4.777 4.350 0.069 0.000 0.288 116 T C 0.726 175.343 174.700 -0.138 0.000 0.992 116 T CA -0.135 61.822 62.100 -0.239 0.000 0.909 116 T CB 0.158 68.910 68.868 -0.193 0.000 1.133 116 T HN 0.237 nan 8.240 nan 0.000 0.530 117 G N 2.096 110.820 108.800 -0.126 0.000 3.329 117 G HA2 0.516 4.517 3.960 0.069 0.000 0.180 117 G HA3 0.516 4.517 3.960 0.069 0.000 0.180 117 G C 0.171 175.068 174.900 -0.006 0.000 1.640 117 G CA 0.155 45.220 45.100 -0.058 0.000 1.018 117 G HN 0.610 nan 8.290 nan 0.000 0.581 118 T N -2.671 111.898 114.554 0.025 0.000 2.943 118 T HA 0.567 4.959 4.350 0.069 0.000 0.284 118 T C 1.417 176.202 174.700 0.141 0.000 1.015 118 T CA 0.413 62.563 62.100 0.083 0.000 1.042 118 T CB 1.700 70.613 68.868 0.075 0.000 1.055 118 T HN 0.740 nan 8.240 nan 0.000 0.500 119 A N 0.424 123.385 122.820 0.234 0.000 1.972 119 A HA -0.081 4.280 4.320 0.069 0.000 0.219 119 A C 2.224 180.034 177.584 0.376 0.000 1.169 119 A CA 1.877 54.152 52.037 0.396 0.000 0.635 119 A CB -1.082 18.170 19.000 0.421 0.000 0.810 119 A HN 1.051 nan 8.150 nan 0.000 0.446 120 E N -0.437 119.893 120.200 0.217 0.000 2.058 120 E HA -0.238 4.154 4.350 0.069 0.000 0.194 120 E C 2.008 178.700 176.600 0.154 0.000 0.997 120 E CA 1.674 58.175 56.400 0.168 0.000 0.801 120 E CB -0.231 29.527 29.700 0.096 0.000 0.746 120 E HN 0.680 nan 8.360 nan 0.000 0.450 121 M N 0.123 119.788 119.600 0.108 0.000 2.117 121 M HA -0.157 4.364 4.480 0.069 0.000 0.262 121 M C 2.432 178.770 176.300 0.064 0.000 1.065 121 M CA 0.997 56.337 55.300 0.066 0.000 1.114 121 M CB -0.277 32.334 32.600 0.019 0.000 1.361 121 M HN 0.222 nan 8.290 nan 0.000 0.408 122 L N -0.062 121.190 121.223 0.049 0.000 1.994 122 L HA -0.129 4.252 4.340 0.069 0.000 0.208 122 L C 1.984 178.774 176.870 -0.133 0.000 1.071 122 L CA 2.038 56.840 54.840 -0.063 0.000 0.745 122 L CB -0.706 41.282 42.059 -0.118 0.000 0.892 122 L HN 0.126 nan 8.230 nan 0.000 0.431 123 F N -0.207 119.793 119.950 0.083 0.000 2.325 123 F HA -0.117 4.451 4.527 0.068 0.000 0.299 123 F C 2.192 177.987 175.800 -0.008 0.000 1.090 123 F CA 1.028 59.047 58.000 0.032 0.000 1.392 123 F CB -0.505 38.525 39.000 0.050 0.000 1.053 123 F HN 0.164 nan 8.300 nan 0.000 0.521 124 D N -0.764 119.727 120.400 0.152 0.000 2.117 124 D HA -0.246 4.435 4.640 0.069 0.000 0.197 124 D C 1.974 178.298 176.300 0.041 0.000 0.987 124 D CA 1.294 55.345 54.000 0.085 0.000 0.829 124 D CB -0.652 40.198 40.800 0.084 0.000 0.961 124 D HN 0.341 nan 8.370 nan 0.000 0.460 125 Y N 1.059 121.310 120.300 -0.082 0.000 2.145 125 Y HA -0.152 4.440 4.550 0.071 0.000 0.286 125 Y C 2.262 178.022 175.900 -0.233 0.000 1.145 125 Y CA 1.233 59.256 58.100 -0.129 0.000 1.148 125 Y CB -0.204 38.175 38.460 -0.135 0.000 0.981 125 Y HN -0.105 nan 8.280 nan 0.000 0.507 126 I N -0.554 119.791 120.570 -0.374 0.000 2.151 126 I HA -0.404 3.808 4.170 0.069 0.000 0.243 126 I C 2.414 178.303 176.117 -0.380 0.000 1.080 126 I CA 1.803 62.678 61.300 -0.709 0.000 1.339 126 I CB -0.519 37.052 38.000 -0.715 0.000 1.039 126 I HN 0.184 nan 8.210 nan 0.000 0.409 127 S N -0.216 115.408 115.700 -0.127 0.000 2.383 127 S HA -0.231 4.281 4.470 0.069 0.000 0.227 127 S C 1.897 176.541 174.600 0.074 0.000 1.026 127 S CA 1.309 59.567 58.200 0.096 0.000 0.981 127 S CB -0.267 63.001 63.200 0.112 0.000 0.818 127 S HN 0.466 nan 8.310 nan 0.000 0.472 128 E N 0.285 120.422 120.200 -0.106 0.000 2.051 128 E HA -0.186 4.205 4.350 0.069 0.000 0.192 128 E C 1.986 178.411 176.600 -0.292 0.000 0.991 128 E CA 1.511 57.820 56.400 -0.151 0.000 0.799 128 E CB -0.145 29.436 29.700 -0.199 0.000 0.748 128 E HN 0.512 nan 8.360 nan 0.000 0.449 129 C N 0.311 119.270 119.300 -0.568 0.000 2.429 129 C HA -0.084 4.418 4.460 0.069 0.000 0.277 129 C C 2.560 177.286 174.990 -0.440 0.000 1.262 129 C CA 0.392 58.901 59.018 -0.850 0.000 1.733 129 C CB -0.892 26.148 27.740 -1.166 0.000 2.010 129 C HN 0.489 nan 8.230 nan 0.000 0.483 130 I N 0.606 121.030 120.570 -0.243 0.000 2.208 130 I HA -0.225 3.986 4.170 0.069 0.000 0.245 130 I C 2.728 178.590 176.117 -0.425 0.000 1.097 130 I CA 1.681 62.814 61.300 -0.279 0.000 1.363 130 I CB -0.629 37.158 38.000 -0.354 0.000 1.051 130 I HN 0.280 nan 8.210 nan 0.000 0.413 131 S N 0.243 115.732 115.700 -0.351 0.000 2.359 131 S HA -0.278 4.233 4.470 0.069 0.000 0.224 131 S C 1.975 176.530 174.600 -0.076 0.000 1.035 131 S CA 1.943 60.039 58.200 -0.174 0.000 1.018 131 S CB -0.424 62.873 63.200 0.161 0.000 0.876 131 S HN 0.529 nan 8.310 nan 0.000 0.448 132 D N -0.581 119.793 120.400 -0.044 0.000 2.149 132 D HA -0.174 4.508 4.640 0.069 0.000 0.198 132 D C 1.868 178.223 176.300 0.091 0.000 0.990 132 D CA 1.146 55.163 54.000 0.029 0.000 0.839 132 D CB -0.235 40.609 40.800 0.073 0.000 0.948 132 D HN 0.503 nan 8.370 nan 0.000 0.460 133 F N 1.161 121.116 119.950 0.008 0.000 2.128 133 F HA -0.018 4.537 4.527 0.046 0.000 0.295 133 F C 2.294 178.129 175.800 0.058 0.000 1.100 133 F CA 0.856 58.920 58.000 0.107 0.000 1.260 133 F CB -0.288 38.796 39.000 0.140 0.000 1.009 133 F HN -0.111 nan 8.300 nan 0.000 0.476 134 L N -0.040 121.235 121.223 0.086 0.000 2.275 134 L HA -0.179 4.203 4.340 0.069 0.000 0.215 134 L C 1.655 178.443 176.870 -0.137 0.000 1.119 134 L CA 0.953 55.764 54.840 -0.049 0.000 0.790 134 L CB -0.640 41.328 42.059 -0.152 0.000 0.919 134 L HN 0.131 nan 8.230 nan 0.000 0.443 135 D N -0.167 120.152 120.400 -0.134 0.000 2.216 135 D HA -0.086 4.595 4.640 0.069 0.000 0.208 135 D C 2.097 178.269 176.300 -0.213 0.000 0.960 135 D CA 0.766 54.684 54.000 -0.138 0.000 0.861 135 D CB 0.092 40.844 40.800 -0.080 0.000 0.985 135 D HN 0.157 nan 8.370 nan 0.000 0.493 136 K N -0.189 120.011 120.400 -0.334 0.000 2.209 136 K HA -0.117 4.245 4.320 0.069 0.000 0.204 136 K C 0.667 176.800 176.600 -0.778 0.000 1.048 136 K CA 0.981 56.924 56.287 -0.572 0.000 0.940 136 K CB -0.035 32.005 32.500 -0.766 0.000 0.729 136 K HN 0.353 nan 8.250 nan 0.000 0.451 137 H N -0.849 118.038 119.070 -0.305 0.000 2.785 137 H HA 0.158 4.775 4.556 0.101 0.000 0.268 137 H C -0.847 174.375 175.328 -0.177 0.000 1.153 137 H CA -0.471 55.415 56.048 -0.271 0.000 1.111 137 H CB 0.803 30.317 29.762 -0.413 0.000 1.633 137 H HN -0.044 nan 8.280 nan 0.000 0.576 138 Q N 0.993 120.733 119.800 -0.100 0.000 2.448 138 Q HA -0.195 4.186 4.340 0.069 0.000 0.357 138 Q C -0.154 175.795 176.000 -0.085 0.000 1.443 138 Q CA 1.111 56.868 55.803 -0.077 0.000 0.996 138 Q CB -1.155 27.574 28.738 -0.014 0.000 1.180 138 Q HN 0.758 nan 8.270 nan 0.000 0.338 139 M N -1.889 117.612 119.600 -0.164 0.000 3.430 139 M HA 0.120 4.642 4.480 0.069 0.000 0.501 139 M C 1.079 177.266 176.300 -0.188 0.000 1.556 139 M CA -0.215 55.002 55.300 -0.139 0.000 0.751 139 M CB 0.308 32.885 32.600 -0.038 0.000 1.615 139 M HN 0.233 nan 8.290 nan 0.000 0.573 140 K N 1.407 121.618 120.400 -0.315 0.000 2.366 140 K HA -0.024 4.338 4.320 0.069 0.000 0.198 140 K C 1.168 177.726 176.600 -0.071 0.000 1.044 140 K CA 1.283 57.480 56.287 -0.149 0.000 0.973 140 K CB -0.387 32.085 32.500 -0.046 0.000 0.767 140 K HN 0.630 nan 8.250 nan 0.000 0.475 141 H N 0.835 119.948 119.070 0.071 0.000 2.502 141 H HA 0.158 4.755 4.556 0.069 0.000 0.283 141 H C -0.120 175.234 175.328 0.043 0.000 1.015 141 H CA -0.026 56.056 56.048 0.058 0.000 1.298 141 H CB -0.207 29.578 29.762 0.038 0.000 1.411 141 H HN 0.066 nan 8.280 nan 0.000 0.556 142 K N 2.071 122.544 120.400 0.122 0.000 2.270 142 K HA 0.169 4.531 4.320 0.069 0.000 0.276 142 K C 0.043 176.676 176.600 0.056 0.000 1.023 142 K CA -0.246 56.090 56.287 0.082 0.000 0.955 142 K CB 1.458 33.989 32.500 0.052 0.000 0.975 142 K HN 0.028 nan 8.250 nan 0.000 0.471 143 K N 3.797 124.221 120.400 0.040 0.000 2.268 143 K HA 0.211 4.572 4.320 0.069 0.000 0.276 143 K C -0.924 175.670 176.600 -0.009 0.000 1.080 143 K CA -0.316 55.993 56.287 0.035 0.000 0.910 143 K CB 0.308 32.829 32.500 0.034 0.000 1.163 143 K HN 0.409 nan 8.250 nan 0.000 0.465 144 L N 6.092 127.311 121.223 -0.007 0.000 2.334 144 L HA 0.404 4.785 4.340 0.069 0.000 0.277 144 L C -2.120 174.729 176.870 -0.035 0.000 1.075 144 L CA -2.378 52.422 54.840 -0.068 0.000 0.804 144 L CB 0.977 43.011 42.059 -0.041 0.000 1.174 144 L HN 0.450 nan 8.230 nan 0.000 0.438 145 P HA 0.145 nan 4.420 nan 0.000 0.271 145 P C -1.018 176.376 177.300 0.157 0.000 1.216 145 P CA -0.140 62.995 63.100 0.060 0.000 0.776 145 P CB 0.729 32.506 31.700 0.128 0.000 0.881 146 L N 2.707 124.026 121.223 0.160 0.000 2.341 146 L HA 0.770 5.151 4.340 0.069 0.000 0.278 146 L C -0.013 176.970 176.870 0.187 0.000 1.005 146 L CA -0.394 54.541 54.840 0.159 0.000 0.818 146 L CB 1.349 43.478 42.059 0.117 0.000 1.259 146 L HN 0.448 nan 8.230 nan 0.000 0.418 147 G N 4.025 112.943 108.800 0.196 0.000 2.416 147 G HA2 0.386 4.387 3.960 0.069 0.000 0.324 147 G HA3 0.386 4.387 3.960 0.069 0.000 0.324 147 G C -1.644 173.432 174.900 0.295 0.000 1.194 147 G CA -0.393 44.832 45.100 0.208 0.000 0.922 147 G HN 0.586 nan 8.290 nan 0.000 0.467 148 F N 3.143 123.177 119.950 0.139 0.000 2.382 148 F HA 0.345 4.912 4.527 0.068 0.000 0.361 148 F C 0.117 176.046 175.800 0.215 0.000 1.109 148 F CA -0.864 57.253 58.000 0.194 0.000 1.031 148 F CB 1.368 40.492 39.000 0.206 0.000 1.234 148 F HN 0.297 nan 8.300 nan 0.000 0.445 149 T N 7.026 121.831 114.554 0.419 0.000 2.737 149 T HA 0.144 4.535 4.350 0.069 0.000 0.296 149 T C -0.929 173.837 174.700 0.109 0.000 0.922 149 T CA 0.261 62.471 62.100 0.182 0.000 1.079 149 T CB 0.112 69.055 68.868 0.126 0.000 0.892 149 T HN 0.472 nan 8.240 nan 0.000 0.514 150 F N 2.985 122.768 119.950 -0.279 0.000 2.577 150 F HA 0.376 4.943 4.527 0.067 0.000 0.344 150 F C 0.083 175.789 175.800 -0.158 0.000 1.145 150 F CA -0.687 57.102 58.000 -0.353 0.000 0.996 150 F CB 1.184 39.688 39.000 -0.826 0.000 1.248 150 F HN 0.376 nan 8.300 nan 0.000 0.447 151 S N 6.915 122.217 115.700 -0.662 0.000 3.548 151 S HA 0.421 4.932 4.470 0.069 0.000 0.195 151 S C -0.947 172.856 174.600 -1.328 0.000 1.432 151 S CA -0.140 57.599 58.200 -0.769 0.000 1.087 151 S CB -0.738 62.085 63.200 -0.628 0.000 1.337 151 S HN 0.471 nan 8.310 nan 0.000 0.505 152 F N 1.134 120.809 119.950 -0.458 0.000 2.645 152 F HA 0.458 5.026 4.527 0.068 0.000 0.310 152 F C -2.595 173.154 175.800 -0.086 0.000 1.102 152 F CA -2.555 55.261 58.000 -0.306 0.000 0.952 152 F CB 1.292 39.987 39.000 -0.507 0.000 1.326 152 F HN -0.063 nan 8.300 nan 0.000 0.456 153 P HA 0.191 nan 4.420 nan 0.000 0.271 153 P C -0.972 176.414 177.300 0.143 0.000 1.226 153 P CA 0.117 63.301 63.100 0.140 0.000 0.765 153 P CB 1.218 32.993 31.700 0.126 0.000 0.835 154 V N 4.991 124.990 119.914 0.142 0.000 2.588 154 V HA 0.365 4.527 4.120 0.069 0.000 0.304 154 V C 0.414 176.548 176.094 0.066 0.000 1.042 154 V CA -0.869 61.462 62.300 0.053 0.000 0.877 154 V CB 2.186 33.988 31.823 -0.035 0.000 0.996 154 V HN 0.414 nan 8.190 nan 0.000 0.425 155 R N 3.750 124.257 120.500 0.011 0.000 2.205 155 R HA 0.314 4.695 4.340 0.069 0.000 0.342 155 R C -0.097 176.199 176.300 -0.006 0.000 1.058 155 R CA -0.039 56.100 56.100 0.065 0.000 0.904 155 R CB -0.051 30.289 30.300 0.067 0.000 1.089 155 R HN 0.752 nan 8.270 nan 0.000 0.471 156 H N 2.539 121.655 119.070 0.076 0.000 2.582 156 H HA 0.022 4.619 4.556 0.068 0.000 0.345 156 H C 0.205 175.524 175.328 -0.016 0.000 1.104 156 H CA 0.144 56.218 56.048 0.044 0.000 1.390 156 H CB 1.866 31.733 29.762 0.174 0.000 1.461 156 H HN 0.751 nan 8.280 nan 0.000 0.551 157 E N 1.126 121.265 120.200 -0.101 0.000 2.307 157 E HA -0.025 4.366 4.350 0.069 0.000 0.195 157 E C -0.272 175.892 176.600 -0.727 0.000 0.975 157 E CA 0.194 56.438 56.400 -0.260 0.000 0.878 157 E CB 0.852 30.454 29.700 -0.164 0.000 0.845 157 E HN 0.586 nan 8.360 nan 0.000 0.488 158 D N -1.509 118.513 120.400 -0.629 0.000 2.779 158 D HA 0.026 4.707 4.640 0.069 0.000 0.331 158 D C 0.255 176.448 176.300 -0.177 0.000 1.331 158 D CA -0.618 52.958 54.000 -0.708 0.000 0.866 158 D CB 0.685 41.278 40.800 -0.345 0.000 1.409 158 D HN -0.006 nan 8.370 nan 0.000 0.486 159 I N 1.138 121.673 120.570 -0.058 0.000 2.530 159 I HA -0.133 4.078 4.170 0.069 0.000 0.257 159 I C 0.704 176.891 176.117 0.116 0.000 1.179 159 I CA 1.791 63.129 61.300 0.063 0.000 1.440 159 I CB -0.250 37.774 38.000 0.040 0.000 1.087 159 I HN 0.379 nan 8.210 nan 0.000 0.440 160 D N -0.918 119.514 120.400 0.054 0.000 2.535 160 D HA 0.171 4.852 4.640 0.069 0.000 0.229 160 D C 0.312 176.609 176.300 -0.005 0.000 1.238 160 D CA -0.222 53.806 54.000 0.047 0.000 0.824 160 D CB -0.179 40.639 40.800 0.030 0.000 1.045 160 D HN 0.197 nan 8.370 nan 0.000 0.500 161 K N -0.031 120.349 120.400 -0.033 0.000 2.588 161 K HA 0.587 4.949 4.320 0.069 0.000 0.250 161 K C -1.395 175.088 176.600 -0.195 0.000 0.972 161 K CA -0.589 55.630 56.287 -0.113 0.000 0.821 161 K CB 1.704 34.136 32.500 -0.113 0.000 1.249 161 K HN 0.123 nan 8.250 nan 0.000 0.442 162 G N 3.527 112.161 108.800 -0.275 0.000 2.655 162 G HA2 0.366 4.367 3.960 0.069 0.000 0.296 162 G HA3 0.366 4.367 3.960 0.069 0.000 0.296 162 G C -1.232 173.493 174.900 -0.292 0.000 1.485 162 G CA -0.983 43.898 45.100 -0.366 0.000 0.869 162 G HN 0.650 nan 8.290 nan 0.000 0.540 163 I N -0.119 120.325 120.570 -0.209 0.000 2.396 163 I HA 0.731 4.942 4.170 0.069 0.000 0.292 163 I C 0.067 176.094 176.117 -0.150 0.000 0.999 163 I CA -1.077 60.122 61.300 -0.169 0.000 1.310 163 I CB 1.579 39.512 38.000 -0.111 0.000 1.404 163 I HN 0.397 nan 8.210 nan 0.000 0.496 164 L N 6.505 127.621 121.223 -0.178 0.000 2.477 164 L HA 0.162 4.543 4.340 0.069 0.000 0.272 164 L C 0.411 177.202 176.870 -0.132 0.000 1.157 164 L CA 0.506 55.252 54.840 -0.157 0.000 0.889 164 L CB 0.537 42.396 42.059 -0.333 0.000 1.158 164 L HN 0.805 nan 8.230 nan 0.000 0.473 165 L N 4.429 125.616 121.223 -0.060 0.000 2.068 165 L HA 0.100 4.481 4.340 0.069 0.000 0.204 165 L C 0.506 177.348 176.870 -0.047 0.000 1.076 165 L CA 0.637 55.461 54.840 -0.027 0.000 0.753 165 L CB -0.289 41.789 42.059 0.032 0.000 0.910 165 L HN 0.895 nan 8.230 nan 0.000 0.439 166 N N -2.735 115.934 118.700 -0.051 0.000 2.745 166 N HA 0.053 4.834 4.740 0.069 0.000 0.256 166 N C -1.801 173.712 175.510 0.004 0.000 1.268 166 N CA -0.705 52.322 53.050 -0.039 0.000 0.887 166 N CB 0.603 39.133 38.487 0.072 0.000 1.575 166 N HN -0.068 nan 8.380 nan 0.000 0.496 167 W N 1.204 122.549 121.300 0.074 0.000 2.112 167 W HA 0.331 5.031 4.660 0.067 0.000 0.349 167 W C 1.097 177.731 176.519 0.193 0.000 1.289 167 W CA 0.232 57.598 57.345 0.035 0.000 1.256 167 W CB 0.908 30.389 29.460 0.034 0.000 1.148 167 W HN 0.616 nan 8.180 nan 0.000 0.590 168 T N -2.207 112.746 114.554 0.665 0.000 2.778 168 T HA 0.424 4.815 4.350 0.069 0.000 0.293 168 T C -0.361 174.676 174.700 0.562 0.000 1.144 168 T CA -1.138 61.268 62.100 0.509 0.000 1.010 168 T CB 1.709 70.814 68.868 0.395 0.000 1.325 168 T HN 0.550 nan 8.240 nan 0.000 0.515 169 K N 0.002 120.664 120.400 0.437 0.000 3.160 169 K HA -0.185 4.176 4.320 0.069 0.000 0.280 169 K C 1.052 177.867 176.600 0.358 0.000 1.154 169 K CA 0.882 57.396 56.287 0.379 0.000 0.822 169 K CB -1.941 30.749 32.500 0.316 0.000 1.239 169 K HN 1.696 nan 8.250 nan 0.000 0.489 170 G N -0.697 108.289 108.800 0.311 0.000 2.217 170 G HA2 -0.331 3.671 3.960 0.069 0.000 0.246 170 G HA3 -0.331 3.671 3.960 0.069 0.000 0.246 170 G C 0.148 175.070 174.900 0.037 0.000 0.990 170 G CA 0.150 45.340 45.100 0.149 0.000 0.627 170 G HN 0.213 nan 8.290 nan 0.000 0.522 171 F N 1.034 120.940 119.950 -0.074 0.000 2.518 171 F HA 0.522 5.090 4.527 0.068 0.000 0.359 171 F C 1.666 177.159 175.800 -0.511 0.000 1.118 171 F CA 0.727 58.451 58.000 -0.460 0.000 1.287 171 F CB 0.995 39.498 39.000 -0.828 0.000 1.132 171 F HN -0.040 nan 8.300 nan 0.000 0.587 172 K N 1.821 121.880 120.400 -0.569 0.000 2.603 172 K HA 0.278 4.640 4.320 0.069 0.000 0.202 172 K C -0.249 176.250 176.600 -0.169 0.000 1.279 172 K CA -0.177 55.964 56.287 -0.243 0.000 1.056 172 K CB 0.915 33.357 32.500 -0.096 0.000 1.062 172 K HN 0.560 nan 8.250 nan 0.000 0.606 173 A N 2.534 125.113 122.820 -0.402 0.000 2.545 173 A HA 0.128 4.489 4.320 0.069 0.000 0.253 173 A C 0.705 178.495 177.584 0.344 0.000 1.074 173 A CA 0.174 52.210 52.037 -0.002 0.000 0.760 173 A CB -0.144 18.854 19.000 -0.004 0.000 1.005 173 A HN 0.313 nan 8.150 nan 0.000 0.506 174 S N 2.435 118.261 115.700 0.209 0.000 2.584 174 S HA 0.496 5.007 4.470 0.069 0.000 0.270 174 S C 1.198 175.927 174.600 0.214 0.000 1.346 174 S CA 0.137 58.461 58.200 0.207 0.000 1.018 174 S CB 0.892 64.164 63.200 0.120 0.000 0.899 174 S HN 2.479 nan 8.310 nan 0.000 0.542 175 G N 0.351 109.249 108.800 0.163 0.000 2.153 175 G HA2 -0.073 3.929 3.960 0.069 0.000 0.252 175 G HA3 -0.073 3.929 3.960 0.069 0.000 0.252 175 G C 0.578 175.552 174.900 0.124 0.000 0.994 175 G CA 0.312 45.483 45.100 0.118 0.000 0.698 175 G HN 1.467 nan 8.290 nan 0.000 0.521 176 A N -0.550 122.372 122.820 0.170 0.000 1.988 176 A HA 0.561 4.922 4.320 0.069 0.000 0.201 176 A C 0.916 178.434 177.584 -0.111 0.000 1.410 176 A CA 0.944 53.034 52.037 0.088 0.000 0.832 176 A CB 0.157 19.348 19.000 0.317 0.000 0.981 176 A HN 0.514 nan 8.150 nan 0.000 0.492 177 E N -0.235 119.882 120.200 -0.138 0.000 2.415 177 E HA 0.353 4.744 4.350 0.069 0.000 0.263 177 E C 0.957 177.500 176.600 -0.096 0.000 0.995 177 E CA 0.647 56.939 56.400 -0.180 0.000 0.915 177 E CB 0.155 29.782 29.700 -0.121 0.000 0.951 177 E HN 0.763 nan 8.360 nan 0.000 0.449 178 G N 3.029 111.766 108.800 -0.105 0.000 2.199 178 G HA2 -0.235 3.767 3.960 0.069 0.000 0.254 178 G HA3 -0.235 3.767 3.960 0.069 0.000 0.254 178 G C 0.071 174.919 174.900 -0.085 0.000 0.982 178 G CA -0.225 44.831 45.100 -0.072 0.000 0.632 178 G HN 0.501 nan 8.290 nan 0.000 0.529 179 N N 0.260 118.892 118.700 -0.115 0.000 2.443 179 N HA 0.426 5.208 4.740 0.069 0.000 0.293 179 N C -0.422 174.984 175.510 -0.173 0.000 1.159 179 N CA -0.791 52.183 53.050 -0.126 0.000 0.904 179 N CB 0.927 39.344 38.487 -0.117 0.000 1.214 179 N HN 0.195 nan 8.380 nan 0.000 0.513 180 N N 0.585 119.183 118.700 -0.170 0.000 2.427 180 N HA 0.005 4.786 4.740 0.069 0.000 0.269 180 N C 0.868 176.221 175.510 -0.263 0.000 1.235 180 N CA 0.087 53.018 53.050 -0.199 0.000 0.934 180 N CB 0.459 38.851 38.487 -0.158 0.000 1.121 180 N HN 0.250 nan 8.380 nan 0.000 0.480 181 V N 3.984 123.700 119.914 -0.331 0.000 2.407 181 V HA -0.205 3.957 4.120 0.069 0.000 0.248 181 V C 2.156 178.072 176.094 -0.297 0.000 1.055 181 V CA 1.315 63.351 62.300 -0.440 0.000 1.049 181 V CB -0.373 30.989 31.823 -0.769 0.000 0.662 181 V HN 0.586 nan 8.190 nan 0.000 0.455 182 V N 1.102 120.909 119.914 -0.179 0.000 2.407 182 V HA -0.178 3.984 4.120 0.069 0.000 0.248 182 V C 2.640 178.661 176.094 -0.121 0.000 1.055 182 V CA 2.121 64.386 62.300 -0.058 0.000 1.049 182 V CB -1.379 30.432 31.823 -0.020 0.000 0.662 182 V HN 0.611 nan 8.190 nan 0.000 0.455 183 G N -0.125 108.576 108.800 -0.165 0.000 2.418 183 G HA2 -0.212 3.790 3.960 0.069 0.000 0.217 183 G HA3 -0.212 3.790 3.960 0.069 0.000 0.217 183 G C 1.573 176.331 174.900 -0.236 0.000 1.158 183 G CA 0.942 45.942 45.100 -0.167 0.000 0.771 183 G HN 0.476 nan 8.290 nan 0.000 0.545 184 L N -0.425 120.564 121.223 -0.389 0.000 2.046 184 L HA -0.032 4.350 4.340 0.069 0.000 0.208 184 L C 2.685 179.193 176.870 -0.604 0.000 1.077 184 L CA 0.553 55.021 54.840 -0.620 0.000 0.747 184 L CB -0.457 40.925 42.059 -1.128 0.000 0.896 184 L HN 0.236 nan 8.230 nan 0.000 0.432 185 L N -0.034 120.897 121.223 -0.487 0.000 2.005 185 L HA -0.168 4.213 4.340 0.069 0.000 0.207 185 L C 2.744 179.568 176.870 -0.077 0.000 1.072 185 L CA 1.686 56.452 54.840 -0.123 0.000 0.744 185 L CB -0.508 41.535 42.059 -0.027 0.000 0.895 185 L HN 0.058 nan 8.230 nan 0.000 0.433 186 R N -0.319 120.123 120.500 -0.096 0.000 2.091 186 R HA -0.172 4.209 4.340 0.069 0.000 0.238 186 R C 1.933 178.177 176.300 -0.093 0.000 1.136 186 R CA 1.623 57.676 56.100 -0.077 0.000 0.959 186 R CB -0.598 29.661 30.300 -0.068 0.000 0.856 186 R HN 0.462 nan 8.270 nan 0.000 0.437 187 D N 0.385 120.720 120.400 -0.108 0.000 2.117 187 D HA -0.128 4.553 4.640 0.069 0.000 0.197 187 D C 1.789 178.046 176.300 -0.072 0.000 0.987 187 D CA 1.549 55.495 54.000 -0.091 0.000 0.829 187 D CB -0.257 40.484 40.800 -0.098 0.000 0.961 187 D HN 0.258 nan 8.370 nan 0.000 0.460 188 A N 0.583 123.372 122.820 -0.050 0.000 1.898 188 A HA -0.105 4.257 4.320 0.069 0.000 0.216 188 A C 2.373 179.921 177.584 -0.060 0.000 1.181 188 A CA 0.771 52.807 52.037 -0.002 0.000 0.620 188 A CB -0.671 18.394 19.000 0.109 0.000 0.819 188 A HN 0.186 nan 8.150 nan 0.000 0.442 189 I N -0.616 119.891 120.570 -0.105 0.000 2.226 189 I HA -0.271 3.940 4.170 0.069 0.000 0.245 189 I C 2.551 178.476 176.117 -0.319 0.000 1.100 189 I CA 1.852 62.976 61.300 -0.295 0.000 1.374 189 I CB -0.219 37.603 38.000 -0.297 0.000 1.057 189 I HN 0.351 nan 8.210 nan 0.000 0.413 190 K N 1.091 121.375 120.400 -0.193 0.000 2.057 190 K HA -0.132 4.229 4.320 0.069 0.000 0.206 190 K C 2.229 178.756 176.600 -0.121 0.000 1.050 190 K CA 1.221 57.417 56.287 -0.152 0.000 0.935 190 K CB -0.000 32.437 32.500 -0.104 0.000 0.715 190 K HN 0.180 nan 8.250 nan 0.000 0.439 191 R N -0.129 120.316 120.500 -0.091 0.000 2.293 191 R HA -0.103 4.278 4.340 0.069 0.000 0.219 191 R C 2.279 178.538 176.300 -0.067 0.000 1.091 191 R CA 0.923 56.986 56.100 -0.062 0.000 1.004 191 R CB -0.036 30.244 30.300 -0.033 0.000 0.865 191 R HN 0.197 nan 8.270 nan 0.000 0.469 192 R N -0.439 119.999 120.500 -0.103 0.000 2.062 192 R HA 0.005 4.387 4.340 0.069 0.000 0.218 192 R C 1.011 177.244 176.300 -0.112 0.000 1.161 192 R CA 1.105 57.150 56.100 -0.091 0.000 0.994 192 R CB 0.248 30.490 30.300 -0.096 0.000 0.888 192 R HN 0.262 nan 8.270 nan 0.000 0.442 193 G N 1.594 110.274 108.800 -0.201 0.000 2.143 193 G HA2 -0.238 3.764 3.960 0.069 0.000 0.248 193 G HA3 -0.238 3.764 3.960 0.069 0.000 0.248 193 G C 0.028 174.856 174.900 -0.119 0.000 0.991 193 G CA 0.731 45.731 45.100 -0.166 0.000 0.689 193 G HN 0.660 nan 8.290 nan 0.000 0.522 194 D N -0.703 119.626 120.400 -0.118 0.000 2.431 194 D HA 0.401 5.083 4.640 0.069 0.000 0.213 194 D C 0.514 176.910 176.300 0.160 0.000 1.130 194 D CA 0.189 54.209 54.000 0.033 0.000 0.834 194 D CB -0.315 40.537 40.800 0.087 0.000 0.985 194 D HN 0.864 nan 8.370 nan 0.000 0.504 195 F N -1.292 118.659 119.950 0.002 0.000 2.693 195 F HA 0.693 5.266 4.527 0.077 0.000 0.309 195 F C -1.421 174.382 175.800 0.005 0.000 1.129 195 F CA -1.207 56.794 58.000 0.002 0.000 0.948 195 F CB 1.107 40.103 39.000 -0.007 0.000 1.315 195 F HN -0.312 nan 8.300 nan 0.000 0.447 196 E N 2.674 122.992 120.200 0.198 0.000 2.222 196 E HA 0.651 5.042 4.350 0.069 0.000 0.267 196 E C -1.241 175.483 176.600 0.206 0.000 0.884 196 E CA -1.165 55.292 56.400 0.096 0.000 0.764 196 E CB 2.298 32.025 29.700 0.045 0.000 1.169 196 E HN 0.485 nan 8.360 nan 0.000 0.413 197 M N 1.868 121.566 119.600 0.164 0.000 2.386 197 M HA 0.240 4.761 4.480 0.069 0.000 0.293 197 M C -1.350 175.002 176.300 0.087 0.000 1.120 197 M CA -0.960 54.432 55.300 0.154 0.000 0.909 197 M CB 1.976 34.710 32.600 0.223 0.000 1.661 197 M HN 0.434 nan 8.290 nan 0.000 0.452 198 D N 2.635 123.078 120.400 0.071 0.000 2.411 198 D HA 0.351 5.033 4.640 0.069 0.000 0.225 198 D C -0.802 175.545 176.300 0.078 0.000 1.156 198 D CA -0.179 53.856 54.000 0.058 0.000 0.874 198 D CB 0.670 41.498 40.800 0.046 0.000 1.034 198 D HN 0.299 nan 8.370 nan 0.000 0.502 199 V N 5.327 125.285 119.914 0.074 0.000 2.397 199 V HA 0.042 4.204 4.120 0.069 0.000 0.262 199 V C 1.596 177.745 176.094 0.092 0.000 1.047 199 V CA -0.104 62.253 62.300 0.095 0.000 1.003 199 V CB 0.727 32.602 31.823 0.087 0.000 1.037 199 V HN 0.578 nan 8.190 nan 0.000 0.480 200 V N 1.888 121.871 119.914 0.115 0.000 3.621 200 V HA 0.757 4.918 4.120 0.069 0.000 0.263 200 V C 0.645 176.797 176.094 0.097 0.000 1.272 200 V CA 0.662 63.021 62.300 0.099 0.000 1.080 200 V CB 0.170 32.062 31.823 0.115 0.000 0.816 200 V HN 0.858 nan 8.190 nan 0.000 0.451 201 A N 0.677 123.573 122.820 0.126 0.000 2.589 201 A HA 0.830 5.192 4.320 0.069 0.000 0.296 201 A C -1.110 176.583 177.584 0.181 0.000 1.062 201 A CA -0.392 51.719 52.037 0.124 0.000 0.686 201 A CB 1.970 21.023 19.000 0.089 0.000 1.282 201 A HN 0.465 nan 8.150 nan 0.000 0.404 202 M N 2.767 122.478 119.600 0.185 0.000 2.263 202 M HA 0.685 5.207 4.480 0.069 0.000 0.295 202 M C -1.549 174.874 176.300 0.204 0.000 1.028 202 M CA -0.692 54.727 55.300 0.199 0.000 0.921 202 M CB 1.746 34.428 32.600 0.137 0.000 1.601 202 M HN 1.209 nan 8.290 nan 0.000 0.440 203 V N 1.662 121.661 119.914 0.141 0.000 3.007 203 V HA 0.587 4.749 4.120 0.069 0.000 0.311 203 V C -0.751 175.387 176.094 0.074 0.000 1.120 203 V CA -0.938 61.417 62.300 0.091 0.000 0.980 203 V CB 1.780 33.625 31.823 0.036 0.000 1.033 203 V HN 0.997 nan 8.190 nan 0.000 0.429 204 N N 1.694 120.422 118.700 0.046 0.000 2.444 204 N HA 0.029 4.810 4.740 0.069 0.000 0.255 204 N C 0.551 176.032 175.510 -0.049 0.000 1.255 204 N CA 0.356 53.399 53.050 -0.012 0.000 0.933 204 N CB 1.502 39.973 38.487 -0.027 0.000 1.143 204 N HN 1.004 nan 8.380 nan 0.000 0.453 205 D N 0.552 120.894 120.400 -0.096 0.000 2.178 205 D HA -0.192 4.490 4.640 0.069 0.000 0.201 205 D C 1.694 177.945 176.300 -0.082 0.000 0.980 205 D CA 1.892 55.841 54.000 -0.085 0.000 0.842 205 D CB -0.973 39.759 40.800 -0.113 0.000 0.948 205 D HN 0.707 nan 8.370 nan 0.000 0.472 206 T N -0.900 113.591 114.554 -0.106 0.000 2.720 206 T HA -0.164 4.227 4.350 0.069 0.000 0.268 206 T C 2.198 176.848 174.700 -0.083 0.000 1.037 206 T CA 1.659 63.693 62.100 -0.110 0.000 1.144 206 T CB -0.972 67.803 68.868 -0.154 0.000 0.864 206 T HN 0.099 nan 8.240 nan 0.000 0.444 207 V N 2.246 122.114 119.914 -0.077 0.000 2.379 207 V HA 0.011 4.173 4.120 0.069 0.000 0.245 207 V C 3.291 179.357 176.094 -0.047 0.000 1.044 207 V CA 1.437 63.693 62.300 -0.073 0.000 1.036 207 V CB -1.477 30.299 31.823 -0.078 0.000 0.664 207 V HN 0.689 nan 8.190 nan 0.000 0.453 208 A N -0.017 122.785 122.820 -0.030 0.000 1.908 208 A HA -0.235 4.126 4.320 0.069 0.000 0.218 208 A C 2.404 179.990 177.584 0.003 0.000 1.181 208 A CA 2.593 54.627 52.037 -0.005 0.000 0.627 208 A CB -1.014 17.989 19.000 0.005 0.000 0.818 208 A HN 0.503 nan 8.150 nan 0.000 0.445 209 T N -0.299 114.248 114.554 -0.012 0.000 2.708 209 T HA -0.194 4.197 4.350 0.069 0.000 0.266 209 T C 1.957 176.663 174.700 0.011 0.000 1.037 209 T CA 1.666 63.764 62.100 -0.003 0.000 1.146 209 T CB -0.316 68.534 68.868 -0.028 0.000 0.865 209 T HN 0.518 nan 8.240 nan 0.000 0.435 210 M N 0.707 120.301 119.600 -0.009 0.000 2.065 210 M HA -0.114 4.407 4.480 0.069 0.000 0.259 210 M C 1.923 178.237 176.300 0.024 0.000 1.069 210 M CA 1.801 57.100 55.300 -0.002 0.000 1.110 210 M CB -0.265 32.314 32.600 -0.035 0.000 1.328 210 M HN 0.121 nan 8.290 nan 0.000 0.405 211 I N 0.618 121.193 120.570 0.009 0.000 2.286 211 I HA -0.225 3.986 4.170 0.069 0.000 0.248 211 I C 2.728 178.944 176.117 0.166 0.000 1.115 211 I CA 1.821 63.142 61.300 0.035 0.000 1.392 211 I CB -1.687 36.322 38.000 0.015 0.000 1.065 211 I HN 0.493 nan 8.210 nan 0.000 0.418 212 S N 0.053 115.838 115.700 0.141 0.000 2.419 212 S HA -0.162 4.350 4.470 0.069 0.000 0.233 212 S C 2.070 176.795 174.600 0.208 0.000 1.016 212 S CA 1.153 59.463 58.200 0.183 0.000 0.974 212 S CB -0.875 62.389 63.200 0.107 0.000 0.786 212 S HN 0.466 nan 8.310 nan 0.000 0.492 213 C N 0.167 119.559 119.300 0.153 0.000 2.563 213 C HA 0.284 4.785 4.460 0.069 0.000 0.268 213 C C 2.161 177.230 174.990 0.131 0.000 1.365 213 C CA -0.167 58.928 59.018 0.129 0.000 1.754 213 C CB -1.843 25.948 27.740 0.085 0.000 1.932 213 C HN 0.725 nan 8.230 nan 0.000 0.536 214 Y N 1.026 121.312 120.300 -0.024 0.000 2.165 214 Y HA -0.269 4.321 4.550 0.066 0.000 0.286 214 Y C 2.098 177.957 175.900 -0.069 0.000 1.155 214 Y CA 1.862 59.859 58.100 -0.172 0.000 1.164 214 Y CB -0.601 37.575 38.460 -0.474 0.000 0.978 214 Y HN 0.449 nan 8.280 nan 0.000 0.513 215 Y N -0.324 120.026 120.300 0.084 0.000 2.314 215 Y HA -0.094 4.504 4.550 0.080 0.000 0.293 215 Y C 2.452 178.365 175.900 0.023 0.000 1.129 215 Y CA 1.412 59.560 58.100 0.079 0.000 1.201 215 Y CB -0.408 38.153 38.460 0.167 0.000 0.999 215 Y HN 0.149 nan 8.280 nan 0.000 0.541 216 E N -0.175 120.107 120.200 0.137 0.000 2.158 216 E HA -0.101 4.290 4.350 0.069 0.000 0.191 216 E C -0.208 176.365 176.600 -0.045 0.000 0.982 216 E CA 0.816 57.240 56.400 0.041 0.000 0.823 216 E CB 0.338 30.079 29.700 0.067 0.000 0.766 216 E HN 0.095 nan 8.360 nan 0.000 0.468 217 D N -1.363 119.007 120.400 -0.051 0.000 2.323 217 D HA 0.073 4.754 4.640 0.069 0.000 0.242 217 D C -0.393 175.855 176.300 -0.088 0.000 1.347 217 D CA -0.357 53.595 54.000 -0.079 0.000 0.988 217 D CB 0.176 40.960 40.800 -0.027 0.000 1.314 217 D HN 0.025 nan 8.370 nan 0.000 0.564 218 H N 1.335 120.177 119.070 -0.381 0.000 2.518 218 H HA -0.001 4.595 4.556 0.067 0.000 0.289 218 H C 1.247 176.515 175.328 -0.100 0.000 1.051 218 H CA 0.999 56.730 56.048 -0.528 0.000 1.280 218 H CB 0.406 29.907 29.762 -0.435 0.000 1.380 218 H HN 0.445 nan 8.280 nan 0.000 0.566 219 Q N -0.661 119.167 119.800 0.047 0.000 2.444 219 Q HA 0.020 4.401 4.340 0.069 0.000 0.206 219 Q C 0.506 176.530 176.000 0.041 0.000 0.948 219 Q CA 0.006 55.835 55.803 0.043 0.000 0.946 219 Q CB -0.122 28.617 28.738 0.002 0.000 1.027 219 Q HN 0.282 nan 8.270 nan 0.000 0.513 220 C N 2.148 121.486 119.300 0.064 0.000 2.520 220 C HA 0.122 4.623 4.460 0.069 0.000 0.369 220 C C 0.875 175.906 174.990 0.068 0.000 1.244 220 C CA 0.047 59.097 59.018 0.054 0.000 1.677 220 C CB -0.730 27.047 27.740 0.063 0.000 2.324 220 C HN 0.376 nan 8.230 nan 0.000 0.557 221 E N 3.395 123.613 120.200 0.030 0.000 2.876 221 E HA 0.239 4.630 4.350 0.069 0.000 0.208 221 E C -0.854 175.766 176.600 0.033 0.000 0.981 221 E CA 0.014 56.424 56.400 0.017 0.000 1.174 221 E CB 1.183 30.895 29.700 0.021 0.000 1.047 221 E HN 0.552 nan 8.360 nan 0.000 0.477 222 V N 0.383 120.313 119.914 0.026 0.000 2.686 222 V HA 0.615 4.776 4.120 0.069 0.000 0.306 222 V C 0.052 176.152 176.094 0.009 0.000 1.065 222 V CA -0.995 61.330 62.300 0.042 0.000 0.894 222 V CB 2.005 33.859 31.823 0.051 0.000 1.004 222 V HN 0.192 nan 8.190 nan 0.000 0.424 223 G N 3.470 112.260 108.800 -0.018 0.000 2.461 223 G HA2 0.746 4.747 3.960 0.069 0.000 0.323 223 G HA3 0.746 4.747 3.960 0.069 0.000 0.323 223 G C -1.105 173.745 174.900 -0.084 0.000 1.229 223 G CA -0.563 44.511 45.100 -0.044 0.000 0.941 223 G HN 0.620 nan 8.290 nan 0.000 0.477 224 M N 2.654 122.209 119.600 -0.074 0.000 2.393 224 M HA 0.565 5.086 4.480 0.069 0.000 0.299 224 M C -1.693 174.539 176.300 -0.113 0.000 1.103 224 M CA -0.901 54.340 55.300 -0.099 0.000 0.910 224 M CB 2.000 34.618 32.600 0.029 0.000 1.659 224 M HN 0.214 nan 8.290 nan 0.000 0.445 225 I N 5.202 125.707 120.570 -0.108 0.000 2.406 225 I HA 0.420 4.632 4.170 0.069 0.000 0.290 225 I C -0.745 175.346 176.117 -0.045 0.000 0.999 225 I CA -0.679 60.566 61.300 -0.090 0.000 1.124 225 I CB 1.756 39.699 38.000 -0.096 0.000 1.289 225 I HN 0.447 nan 8.210 nan 0.000 0.441 226 V N 5.957 125.824 119.914 -0.078 0.000 2.383 226 V HA 0.654 4.816 4.120 0.069 0.000 0.264 226 V C 0.487 176.504 176.094 -0.129 0.000 1.001 226 V CA -0.272 61.969 62.300 -0.099 0.000 0.828 226 V CB 0.733 32.442 31.823 -0.190 0.000 1.069 226 V HN 0.976 nan 8.190 nan 0.000 0.451 227 G N 1.759 110.506 108.800 -0.089 0.000 3.377 227 G HA2 0.291 4.292 3.960 0.069 0.000 0.182 227 G HA3 0.291 4.292 3.960 0.069 0.000 0.182 227 G C 0.868 175.721 174.900 -0.079 0.000 1.166 227 G CA 0.695 45.743 45.100 -0.086 0.000 0.771 227 G HN 0.274 nan 8.290 nan 0.000 0.701 228 T N 0.591 115.104 114.554 -0.068 0.000 2.684 228 T HA 0.116 4.507 4.350 0.069 0.000 0.267 228 T C 1.271 175.951 174.700 -0.032 0.000 1.036 228 T CA 1.641 63.696 62.100 -0.074 0.000 1.148 228 T CB -0.480 68.355 68.868 -0.055 0.000 0.863 228 T HN 0.646 nan 8.240 nan 0.000 0.436 229 G N -1.324 107.476 108.800 0.001 0.000 2.820 229 G HA2 0.509 4.510 3.960 0.069 0.000 0.291 229 G HA3 0.509 4.510 3.960 0.069 0.000 0.291 229 G C -1.400 173.545 174.900 0.074 0.000 1.323 229 G CA -0.494 44.654 45.100 0.080 0.000 1.055 229 G HN 0.418 nan 8.290 nan 0.000 0.520 230 C N 0.545 119.938 119.300 0.156 0.000 2.551 230 C HA 0.826 5.328 4.460 0.069 0.000 0.332 230 C C -0.740 174.456 174.990 0.343 0.000 1.139 230 C CA -0.711 58.452 59.018 0.242 0.000 1.328 230 C CB 0.482 28.388 27.740 0.277 0.000 1.903 230 C HN 0.942 nan 8.230 nan 0.000 0.459 231 N N 2.691 121.439 118.700 0.080 0.000 3.046 231 N HA 0.832 5.614 4.740 0.069 0.000 0.243 231 N C -1.502 173.509 175.510 -0.832 0.000 1.452 231 N CA 0.285 53.050 53.050 -0.474 0.000 0.882 231 N CB 2.075 40.425 38.487 -0.228 0.000 1.425 231 N HN 1.167 nan 8.380 nan 0.000 0.517 232 A N -0.107 122.012 122.820 -1.168 0.000 2.572 232 A HA 0.728 5.090 4.320 0.069 0.000 0.295 232 A C -0.741 176.593 177.584 -0.416 0.000 1.072 232 A CA -0.481 51.064 52.037 -0.820 0.000 0.691 232 A CB 0.070 18.330 19.000 -1.233 0.000 1.291 232 A HN 1.204 nan 8.150 nan 0.000 0.404 233 C N -0.407 118.774 119.300 -0.198 0.000 2.848 233 C HA 1.068 5.569 4.460 0.069 0.000 0.317 233 C C -0.833 174.200 174.990 0.072 0.000 1.260 233 C CA -0.939 58.040 59.018 -0.065 0.000 1.656 233 C CB 0.575 28.244 27.740 -0.118 0.000 2.174 233 C HN 1.742 nan 8.230 nan 0.000 0.479 234 Y N -0.798 119.439 120.300 -0.106 0.000 2.656 234 Y HA 0.712 5.303 4.550 0.069 0.000 0.334 234 Y C -0.944 174.908 175.900 -0.081 0.000 1.179 234 Y CA -1.536 56.517 58.100 -0.079 0.000 1.050 234 Y CB 0.937 39.366 38.460 -0.051 0.000 1.308 234 Y HN 0.591 nan 8.280 nan 0.000 0.456 235 M N 3.148 122.659 119.600 -0.147 0.000 2.193 235 M HA 0.247 4.768 4.480 0.069 0.000 0.342 235 M C -0.452 175.730 176.300 -0.196 0.000 1.413 235 M CA 0.054 55.218 55.300 -0.226 0.000 1.191 235 M CB 0.030 32.565 32.600 -0.110 0.000 1.633 235 M HN 0.818 nan 8.290 nan 0.000 0.458 236 E N 2.832 122.791 120.200 -0.402 0.000 2.248 236 E HA 0.255 4.646 4.350 0.069 0.000 0.272 236 E C -0.610 175.928 176.600 -0.103 0.000 1.008 236 E CA -0.363 55.926 56.400 -0.185 0.000 0.856 236 E CB 0.951 30.474 29.700 -0.295 0.000 1.120 236 E HN 0.340 nan 8.360 nan 0.000 0.397 237 E N 4.321 124.506 120.200 -0.026 0.000 2.376 237 E HA -0.018 4.373 4.350 0.069 0.000 0.266 237 E C 0.915 177.477 176.600 -0.063 0.000 1.009 237 E CA -0.022 56.355 56.400 -0.038 0.000 0.902 237 E CB 0.479 30.173 29.700 -0.009 0.000 0.972 237 E HN 0.666 nan 8.360 nan 0.000 0.439 238 M N 2.112 121.665 119.600 -0.079 0.000 2.195 238 M HA -0.241 4.281 4.480 0.069 0.000 0.260 238 M C 1.982 178.243 176.300 -0.066 0.000 1.066 238 M CA 1.729 56.974 55.300 -0.091 0.000 1.089 238 M CB -0.759 31.786 32.600 -0.091 0.000 1.377 238 M HN 0.551 nan 8.290 nan 0.000 0.411 239 Q N -0.733 119.041 119.800 -0.044 0.000 2.291 239 Q HA -0.148 4.233 4.340 0.069 0.000 0.206 239 Q C 1.016 177.003 176.000 -0.023 0.000 0.976 239 Q CA 1.339 57.124 55.803 -0.030 0.000 0.875 239 Q CB -0.401 28.325 28.738 -0.019 0.000 0.927 239 Q HN 0.446 nan 8.270 nan 0.000 0.450 240 N N 0.392 119.079 118.700 -0.020 0.000 2.373 240 N HA 0.068 4.849 4.740 0.069 0.000 0.181 240 N C -0.393 175.108 175.510 -0.016 0.000 1.082 240 N CA 0.265 53.313 53.050 -0.004 0.000 0.885 240 N CB 0.829 39.330 38.487 0.023 0.000 0.977 240 N HN 0.042 nan 8.380 nan 0.000 0.462 241 V N 2.518 122.402 119.914 -0.051 0.000 2.223 241 V HA 0.098 4.259 4.120 0.069 0.000 0.249 241 V C 1.117 177.166 176.094 -0.075 0.000 1.233 241 V CA -0.090 62.162 62.300 -0.080 0.000 1.131 241 V CB 0.016 31.754 31.823 -0.142 0.000 1.298 241 V HN 0.135 nan 8.190 nan 0.000 0.498 242 E N 2.371 122.542 120.200 -0.049 0.000 2.338 242 E HA -0.130 4.262 4.350 0.069 0.000 0.197 242 E C 1.461 178.027 176.600 -0.058 0.000 1.007 242 E CA 0.595 56.971 56.400 -0.040 0.000 0.849 242 E CB 0.135 29.825 29.700 -0.016 0.000 0.774 242 E HN 0.512 nan 8.360 nan 0.000 0.506 243 L N 0.352 121.519 121.223 -0.092 0.000 2.554 243 L HA 0.010 4.391 4.340 0.069 0.000 0.226 243 L C 0.254 177.077 176.870 -0.078 0.000 1.137 243 L CA 0.612 55.387 54.840 -0.109 0.000 0.863 243 L CB 0.533 42.475 42.059 -0.193 0.000 0.985 243 L HN -0.154 nan 8.230 nan 0.000 0.451 244 V N -1.223 118.632 119.914 -0.099 0.000 2.735 244 V HA 0.308 4.470 4.120 0.069 0.000 0.310 244 V C -0.145 175.912 176.094 -0.061 0.000 1.061 244 V CA -1.201 61.042 62.300 -0.094 0.000 0.913 244 V CB 2.262 33.929 31.823 -0.260 0.000 1.005 244 V HN -0.020 nan 8.190 nan 0.000 0.428 245 E N 2.453 122.641 120.200 -0.020 0.000 2.360 245 E HA 0.531 4.922 4.350 0.069 0.000 0.269 245 E C 0.134 176.717 176.600 -0.030 0.000 1.022 245 E CA 1.211 57.602 56.400 -0.015 0.000 0.887 245 E CB 0.847 30.551 29.700 0.007 0.000 0.990 245 E HN 1.280 nan 8.360 nan 0.000 0.426 246 G N 3.616 112.397 108.800 -0.031 0.000 2.640 246 G HA2 -0.085 3.917 3.960 0.069 0.000 0.686 246 G HA3 -0.085 3.917 3.960 0.069 0.000 0.686 246 G C -0.454 174.420 174.900 -0.043 0.000 1.229 246 G CA -0.251 44.829 45.100 -0.034 0.000 0.796 246 G HN 0.549 nan 8.290 nan 0.000 0.654 247 D N 0.129 120.508 120.400 -0.035 0.000 2.469 247 D HA 0.183 4.864 4.640 0.069 0.000 0.213 247 D C 0.644 176.922 176.300 -0.037 0.000 1.135 247 D CA 0.336 54.315 54.000 -0.035 0.000 0.834 247 D CB 1.093 41.878 40.800 -0.025 0.000 1.009 247 D HN 0.443 nan 8.370 nan 0.000 0.507 248 E N 0.345 120.521 120.200 -0.039 0.000 2.216 248 E HA 0.509 4.900 4.350 0.069 0.000 0.279 248 E C 0.681 177.251 176.600 -0.050 0.000 0.997 248 E CA -0.015 56.362 56.400 -0.038 0.000 0.817 248 E CB 1.267 30.949 29.700 -0.031 0.000 1.096 248 E HN 0.140 nan 8.360 nan 0.000 0.393 249 G N 3.073 111.843 108.800 -0.049 0.000 2.593 249 G HA2 -0.247 3.755 3.960 0.069 0.000 0.237 249 G HA3 -0.247 3.755 3.960 0.069 0.000 0.237 249 G C -0.684 174.170 174.900 -0.077 0.000 1.312 249 G CA -0.296 44.767 45.100 -0.062 0.000 0.896 249 G HN 0.571 nan 8.290 nan 0.000 0.574 250 R N -1.081 119.359 120.500 -0.100 0.000 2.837 250 R HA 0.770 5.152 4.340 0.069 0.000 0.271 250 R C -0.108 176.093 176.300 -0.164 0.000 0.993 250 R CA -0.806 55.220 56.100 -0.124 0.000 0.931 250 R CB 2.046 32.276 30.300 -0.116 0.000 1.206 250 R HN 0.740 nan 8.270 nan 0.000 0.474 251 M N 1.247 120.723 119.600 -0.206 0.000 2.446 251 M HA 0.329 4.850 4.480 0.069 0.000 0.294 251 M C -1.170 174.948 176.300 -0.303 0.000 1.158 251 M CA -0.673 54.477 55.300 -0.249 0.000 0.899 251 M CB 2.025 34.454 32.600 -0.286 0.000 1.687 251 M HN 0.772 nan 8.290 nan 0.000 0.455 252 C N 4.104 123.229 119.300 -0.292 0.000 2.637 252 C HA 0.561 5.063 4.460 0.069 0.000 0.418 252 C C -0.316 174.462 174.990 -0.355 0.000 1.319 252 C CA -0.139 58.684 59.018 -0.325 0.000 1.949 252 C CB -0.194 27.399 27.740 -0.244 0.000 2.639 252 C HN 0.617 nan 8.230 nan 0.000 0.594 253 V N 6.935 126.566 119.914 -0.471 0.000 2.448 253 V HA 0.312 4.474 4.120 0.069 0.000 0.295 253 V C -0.011 175.959 176.094 -0.207 0.000 1.025 253 V CA -0.435 61.653 62.300 -0.354 0.000 0.859 253 V CB 1.679 33.241 31.823 -0.435 0.000 0.988 253 V HN 0.879 nan 8.190 nan 0.000 0.431 254 N N 3.101 121.741 118.700 -0.100 0.000 2.415 254 N HA 0.092 4.874 4.740 0.069 0.000 0.246 254 N C 1.326 176.844 175.510 0.014 0.000 1.078 254 N CA 0.399 53.419 53.050 -0.050 0.000 0.942 254 N CB 1.545 40.020 38.487 -0.019 0.000 1.140 254 N HN 0.804 nan 8.380 nan 0.000 0.501 255 T N 0.192 114.755 114.554 0.015 0.000 2.833 255 T HA -0.114 4.278 4.350 0.069 0.000 0.269 255 T C 0.202 174.972 174.700 0.116 0.000 1.054 255 T CA 0.658 62.818 62.100 0.100 0.000 1.135 255 T CB -0.321 68.618 68.868 0.119 0.000 0.869 255 T HN 0.580 nan 8.240 nan 0.000 0.466 256 E N 0.663 120.895 120.200 0.052 0.000 2.297 256 E HA -0.169 4.223 4.350 0.069 0.000 0.228 256 E C 0.207 176.971 176.600 0.273 0.000 1.213 256 E CA 0.808 57.281 56.400 0.121 0.000 0.712 256 E CB -1.831 27.947 29.700 0.131 0.000 1.202 256 E HN 0.999 nan 8.360 nan 0.000 0.376 257 W N -0.749 120.640 121.300 0.148 0.000 2.721 257 W HA 0.202 4.904 4.660 0.071 0.000 0.245 257 W C 1.570 178.269 176.519 0.301 0.000 1.276 257 W CA 0.528 57.964 57.345 0.152 0.000 1.342 257 W CB -1.216 28.288 29.460 0.074 0.000 1.135 257 W HN 0.123 nan 8.180 nan 0.000 0.654 258 G N 1.215 110.484 108.800 0.782 0.000 2.462 258 G HA2 -0.128 3.873 3.960 0.069 0.000 0.220 258 G HA3 -0.128 3.873 3.960 0.069 0.000 0.220 258 G C 1.669 176.829 174.900 0.434 0.000 1.121 258 G CA 1.489 46.956 45.100 0.613 0.000 0.758 258 G HN 0.486 nan 8.290 nan 0.000 0.559 259 A N -0.296 122.732 122.820 0.347 0.000 2.251 259 A HA 0.466 4.828 4.320 0.069 0.000 0.209 259 A C 0.716 178.426 177.584 0.210 0.000 1.187 259 A CA -0.690 51.485 52.037 0.230 0.000 0.823 259 A CB -0.303 18.801 19.000 0.173 0.000 0.846 259 A HN 0.267 nan 8.150 nan 0.000 0.486 260 F N 0.882 120.896 119.950 0.107 0.000 2.629 260 F HA 0.333 4.902 4.527 0.069 0.000 0.377 260 F C 1.440 177.269 175.800 0.050 0.000 1.101 260 F CA 1.373 59.369 58.000 -0.007 0.000 1.301 260 F CB 0.337 39.176 39.000 -0.269 0.000 1.062 260 F HN 0.389 nan 8.300 nan 0.000 0.583 261 G N 3.770 112.063 108.800 -0.845 0.000 2.241 261 G HA2 -0.334 3.667 3.960 0.069 0.000 0.244 261 G HA3 -0.334 3.667 3.960 0.069 0.000 0.244 261 G C 0.855 175.621 174.900 -0.225 0.000 0.998 261 G CA 0.340 45.126 45.100 -0.524 0.000 0.621 261 G HN 0.619 nan 8.290 nan 0.000 0.519 262 D N 0.703 121.025 120.400 -0.130 0.000 2.310 262 D HA 0.149 4.830 4.640 0.069 0.000 0.212 262 D C 2.054 178.316 176.300 -0.063 0.000 0.965 262 D CA 1.406 55.374 54.000 -0.054 0.000 0.879 262 D CB -0.006 40.795 40.800 0.001 0.000 0.921 262 D HN 0.386 nan 8.370 nan 0.000 0.510 263 S N -1.250 114.391 115.700 -0.099 0.000 2.575 263 S HA 0.408 4.919 4.470 0.069 0.000 0.237 263 S C 1.322 175.864 174.600 -0.096 0.000 0.975 263 S CA 0.228 58.382 58.200 -0.077 0.000 0.960 263 S CB 1.008 64.173 63.200 -0.059 0.000 0.822 263 S HN 0.370 nan 8.310 nan 0.000 0.472 264 G N 1.661 110.385 108.800 -0.127 0.000 2.179 264 G HA2 -0.212 3.789 3.960 0.069 0.000 0.220 264 G HA3 -0.212 3.789 3.960 0.069 0.000 0.220 264 G C 0.450 175.261 174.900 -0.149 0.000 0.990 264 G CA 0.108 45.139 45.100 -0.115 0.000 0.646 264 G HN 0.479 nan 8.290 nan 0.000 0.517 265 E N -0.162 119.880 120.200 -0.262 0.000 2.409 265 E HA 0.195 4.586 4.350 0.069 0.000 0.198 265 E C 2.188 178.683 176.600 -0.175 0.000 1.024 265 E CA 0.806 57.028 56.400 -0.298 0.000 0.861 265 E CB -0.030 29.256 29.700 -0.691 0.000 0.788 265 E HN 0.621 nan 8.360 nan 0.000 0.521 266 L N 0.156 121.294 121.223 -0.143 0.000 2.808 266 L HA 0.120 4.501 4.340 0.069 0.000 0.246 266 L C 0.757 177.673 176.870 0.077 0.000 1.153 266 L CA -0.200 54.715 54.840 0.126 0.000 0.956 266 L CB 0.385 42.518 42.059 0.124 0.000 1.270 266 L HN -0.043 nan 8.230 nan 0.000 0.528 267 D N 1.474 121.842 120.400 -0.052 0.000 2.133 267 D HA -0.251 4.430 4.640 0.069 0.000 0.195 267 D C 1.895 178.107 176.300 -0.146 0.000 0.997 267 D CA 1.706 55.656 54.000 -0.084 0.000 0.840 267 D CB 0.132 40.875 40.800 -0.095 0.000 0.947 267 D HN 0.554 nan 8.370 nan 0.000 0.452 268 E N -0.589 119.428 120.200 -0.305 0.000 2.409 268 E HA -0.140 4.251 4.350 0.069 0.000 0.198 268 E C 1.107 177.398 176.600 -0.516 0.000 1.024 268 E CA 0.776 56.894 56.400 -0.470 0.000 0.861 268 E CB -0.299 29.020 29.700 -0.635 0.000 0.788 268 E HN 0.255 nan 8.360 nan 0.000 0.521 269 F N 0.892 120.834 119.950 -0.012 0.000 2.717 269 F HA 0.314 4.883 4.527 0.069 0.000 0.295 269 F C 0.716 176.500 175.800 -0.027 0.000 1.117 269 F CA -0.406 57.591 58.000 -0.005 0.000 1.361 269 F CB 0.220 39.243 39.000 0.037 0.000 1.112 269 F HN -0.116 nan 8.300 nan 0.000 0.594 270 L N 2.200 123.483 121.223 0.100 0.000 2.410 270 L HA 0.193 4.574 4.340 0.069 0.000 0.273 270 L C 0.000 176.851 176.870 -0.032 0.000 1.152 270 L CA -0.040 54.824 54.840 0.040 0.000 0.855 270 L CB 0.394 42.463 42.059 0.016 0.000 1.129 270 L HN -0.014 nan 8.230 nan 0.000 0.463 271 L N 2.051 123.239 121.223 -0.059 0.000 2.376 271 L HA 0.250 4.631 4.340 0.069 0.000 0.267 271 L C 1.510 178.262 176.870 -0.196 0.000 1.035 271 L CA -0.697 54.049 54.840 -0.157 0.000 0.800 271 L CB 1.172 43.104 42.059 -0.211 0.000 1.290 271 L HN 0.670 nan 8.230 nan 0.000 0.462 272 E N -0.060 119.917 120.200 -0.372 0.000 2.130 272 E HA -0.284 4.107 4.350 0.069 0.000 0.196 272 E C 1.603 178.026 176.600 -0.296 0.000 0.998 272 E CA 1.954 58.130 56.400 -0.374 0.000 0.806 272 E CB -0.437 28.977 29.700 -0.477 0.000 0.738 272 E HN 0.630 nan 8.360 nan 0.000 0.459 273 Y N 1.954 122.250 120.300 -0.007 0.000 2.224 273 Y HA -0.146 4.445 4.550 0.069 0.000 0.289 273 Y C 2.183 178.111 175.900 0.046 0.000 1.146 273 Y CA 1.149 59.277 58.100 0.046 0.000 1.182 273 Y CB -0.286 38.245 38.460 0.117 0.000 0.983 273 Y HN 0.026 nan 8.280 nan 0.000 0.524 274 D N 0.242 120.736 120.400 0.157 0.000 2.117 274 D HA -0.123 4.558 4.640 0.069 0.000 0.198 274 D C 2.087 178.413 176.300 0.043 0.000 0.982 274 D CA 0.997 55.055 54.000 0.097 0.000 0.828 274 D CB -0.283 40.557 40.800 0.068 0.000 0.967 274 D HN 0.407 nan 8.370 nan 0.000 0.464 275 R N 0.447 120.952 120.500 0.008 0.000 2.081 275 R HA -0.052 4.330 4.340 0.069 0.000 0.235 275 R C 2.653 178.962 176.300 0.016 0.000 1.131 275 R CA 0.595 56.692 56.100 -0.005 0.000 0.960 275 R CB -0.532 29.747 30.300 -0.035 0.000 0.856 275 R HN 0.241 nan 8.270 nan 0.000 0.436 276 L N 0.328 121.570 121.223 0.033 0.000 2.027 276 L HA -0.156 4.226 4.340 0.069 0.000 0.206 276 L C 2.538 179.455 176.870 0.078 0.000 1.074 276 L CA 0.950 55.823 54.840 0.055 0.000 0.745 276 L CB -0.513 41.593 42.059 0.077 0.000 0.898 276 L HN -0.016 nan 8.230 nan 0.000 0.433 277 V N 0.199 120.174 119.914 0.102 0.000 2.332 277 V HA -0.350 3.812 4.120 0.069 0.000 0.248 277 V C 2.246 178.387 176.094 0.077 0.000 1.055 277 V CA 2.268 64.638 62.300 0.118 0.000 1.038 277 V CB -0.494 31.412 31.823 0.138 0.000 0.651 277 V HN 0.528 nan 8.190 nan 0.000 0.450 278 D N -0.032 120.387 120.400 0.031 0.000 2.097 278 D HA -0.185 4.497 4.640 0.069 0.000 0.197 278 D C 2.150 178.470 176.300 0.033 0.000 0.984 278 D CA 1.589 55.592 54.000 0.005 0.000 0.826 278 D CB -0.129 40.664 40.800 -0.011 0.000 0.973 278 D HN 0.547 nan 8.370 nan 0.000 0.460 279 E N -0.536 119.685 120.200 0.035 0.000 2.204 279 E HA -0.092 4.300 4.350 0.069 0.000 0.194 279 E C 1.815 178.443 176.600 0.048 0.000 0.989 279 E CA 1.111 57.532 56.400 0.035 0.000 0.824 279 E CB -0.015 29.700 29.700 0.026 0.000 0.756 279 E HN 0.344 nan 8.360 nan 0.000 0.477 280 S N 0.220 115.958 115.700 0.063 0.000 2.593 280 S HA 0.022 4.534 4.470 0.069 0.000 0.217 280 S C 1.001 175.653 174.600 0.088 0.000 0.966 280 S CA -0.169 58.073 58.200 0.070 0.000 0.914 280 S CB 0.025 63.271 63.200 0.075 0.000 0.776 280 S HN 0.133 nan 8.310 nan 0.000 0.523 281 S N 0.777 116.539 115.700 0.103 0.000 2.655 281 S HA 0.729 5.240 4.470 0.069 0.000 0.265 281 S C 1.253 175.921 174.600 0.113 0.000 1.240 281 S CA -0.292 57.994 58.200 0.143 0.000 0.986 281 S CB 1.008 64.311 63.200 0.171 0.000 0.985 281 S HN 0.442 nan 8.310 nan 0.000 0.562 282 A N 0.858 123.758 122.820 0.132 0.000 2.119 282 A HA 0.077 4.438 4.320 0.069 0.000 0.217 282 A C 0.920 178.576 177.584 0.120 0.000 1.153 282 A CA 0.862 52.964 52.037 0.108 0.000 0.692 282 A CB -0.866 18.197 19.000 0.104 0.000 0.799 282 A HN 0.946 nan 8.150 nan 0.000 0.458 283 N N -0.637 118.143 118.700 0.134 0.000 2.723 283 N HA 0.235 5.016 4.740 0.069 0.000 0.290 283 N C -3.469 172.094 175.510 0.088 0.000 1.882 283 N CA -2.131 50.994 53.050 0.126 0.000 0.851 283 N CB 0.016 38.602 38.487 0.166 0.000 1.234 283 N HN 0.014 nan 8.380 nan 0.000 0.491 284 P HA 0.161 nan 4.420 nan 0.000 0.264 284 P C 1.066 178.389 177.300 0.038 0.000 1.193 284 P CA 1.074 64.202 63.100 0.046 0.000 0.763 284 P CB 0.555 32.280 31.700 0.041 0.000 0.810 285 G N 1.859 110.673 108.800 0.022 0.000 2.199 285 G HA2 -0.219 3.783 3.960 0.069 0.000 0.254 285 G HA3 -0.219 3.783 3.960 0.069 0.000 0.254 285 G C -0.011 174.902 174.900 0.023 0.000 0.982 285 G CA -0.154 44.956 45.100 0.016 0.000 0.632 285 G HN 0.606 nan 8.290 nan 0.000 0.529 286 Q N -0.829 118.993 119.800 0.038 0.000 2.351 286 Q HA 0.639 5.020 4.340 0.069 0.000 0.273 286 Q C 0.213 176.247 176.000 0.056 0.000 1.077 286 Q CA -0.923 54.915 55.803 0.059 0.000 0.843 286 Q CB 1.193 29.985 28.738 0.089 0.000 1.367 286 Q HN 0.177 nan 8.270 nan 0.000 0.449 287 Q N 0.511 120.366 119.800 0.091 0.000 2.487 287 Q HA -0.215 4.166 4.340 0.069 0.000 0.279 287 Q C 0.465 176.501 176.000 0.061 0.000 1.228 287 Q CA 0.507 56.379 55.803 0.114 0.000 0.873 287 Q CB -1.943 26.870 28.738 0.125 0.000 1.260 287 Q HN 0.792 nan 8.270 nan 0.000 0.471 288 L N -1.553 119.710 121.223 0.067 0.000 2.093 288 L HA -0.171 4.211 4.340 0.069 0.000 0.208 288 L C 2.082 179.021 176.870 0.116 0.000 1.085 288 L CA 1.698 56.561 54.840 0.039 0.000 0.755 288 L CB -0.494 41.578 42.059 0.021 0.000 0.904 288 L HN 0.342 nan 8.230 nan 0.000 0.435 289 Y N 1.224 121.566 120.300 0.070 0.000 2.200 289 Y HA -0.270 4.322 4.550 0.069 0.000 0.290 289 Y C 2.638 178.597 175.900 0.098 0.000 1.137 289 Y CA 1.863 60.034 58.100 0.118 0.000 1.163 289 Y CB -0.182 38.410 38.460 0.219 0.000 0.988 289 Y HN 0.238 nan 8.280 nan 0.000 0.518 290 E N 0.350 120.641 120.200 0.152 0.000 2.118 290 E HA -0.240 4.152 4.350 0.069 0.000 0.195 290 E C 1.774 178.376 176.600 0.003 0.000 0.992 290 E CA 1.512 57.964 56.400 0.087 0.000 0.804 290 E CB -0.151 29.681 29.700 0.219 0.000 0.741 290 E HN 0.461 nan 8.360 nan 0.000 0.458 291 K N 0.018 120.328 120.400 -0.151 0.000 2.439 291 K HA -0.013 4.349 4.320 0.069 0.000 0.197 291 K C 1.735 178.295 176.600 -0.066 0.000 1.041 291 K CA 0.449 56.521 56.287 -0.359 0.000 0.970 291 K CB 0.111 32.286 32.500 -0.543 0.000 0.773 291 K HN 0.259 nan 8.250 nan 0.000 0.479 292 L N -0.035 121.167 121.223 -0.035 0.000 2.492 292 L HA 0.045 4.427 4.340 0.069 0.000 0.223 292 L C 1.590 178.468 176.870 0.013 0.000 1.132 292 L CA 0.671 55.517 54.840 0.011 0.000 0.850 292 L CB 0.053 42.102 42.059 -0.016 0.000 0.966 292 L HN 0.156 nan 8.230 nan 0.000 0.454 293 I N -1.738 118.828 120.570 -0.007 0.000 4.228 293 I HA 0.177 4.389 4.170 0.069 0.000 0.298 293 I C 1.446 177.585 176.117 0.036 0.000 1.206 293 I CA -0.047 61.253 61.300 0.001 0.000 1.322 293 I CB -0.030 37.911 38.000 -0.098 0.000 1.411 293 I HN 0.037 nan 8.210 nan 0.000 0.454 294 G N 0.441 109.316 108.800 0.125 0.000 2.554 294 G HA2 0.273 4.275 3.960 0.069 0.000 0.238 294 G HA3 0.273 4.275 3.960 0.069 0.000 0.238 294 G C 1.034 175.963 174.900 0.048 0.000 1.259 294 G CA 0.288 45.458 45.100 0.117 0.000 0.843 294 G HN 0.356 nan 8.290 nan 0.000 0.582 295 G N 0.081 108.846 108.800 -0.059 0.000 2.509 295 G HA2 -0.172 3.829 3.960 0.069 0.000 0.218 295 G HA3 -0.172 3.829 3.960 0.069 0.000 0.218 295 G C 1.531 176.331 174.900 -0.166 0.000 1.124 295 G CA 0.911 45.953 45.100 -0.098 0.000 0.776 295 G HN 0.644 nan 8.290 nan 0.000 0.547 296 K N -0.683 119.532 120.400 -0.309 0.000 2.209 296 K HA -0.081 4.281 4.320 0.069 0.000 0.204 296 K C 1.436 177.641 176.600 -0.657 0.000 1.048 296 K CA 1.154 57.079 56.287 -0.602 0.000 0.940 296 K CB -0.148 31.745 32.500 -1.012 0.000 0.729 296 K HN 0.546 nan 8.250 nan 0.000 0.451 297 Y N -1.617 118.698 120.300 0.025 0.000 2.467 297 Y HA 0.157 4.748 4.550 0.069 0.000 0.259 297 Y C 1.937 177.863 175.900 0.044 0.000 1.084 297 Y CA -0.296 57.830 58.100 0.043 0.000 1.275 297 Y CB 0.040 38.532 38.460 0.054 0.000 1.208 297 Y HN -0.063 nan 8.280 nan 0.000 0.511 298 M N 0.503 120.182 119.600 0.131 0.000 2.086 298 M HA -0.109 4.412 4.480 0.069 0.000 0.261 298 M C 2.240 178.601 176.300 0.101 0.000 1.067 298 M CA 2.309 57.669 55.300 0.101 0.000 1.116 298 M CB -0.395 32.236 32.600 0.051 0.000 1.348 298 M HN 0.409 nan 8.290 nan 0.000 0.407 299 G N -0.507 108.359 108.800 0.109 0.000 2.422 299 G HA2 -0.277 3.725 3.960 0.069 0.000 0.218 299 G HA3 -0.277 3.725 3.960 0.069 0.000 0.218 299 G C 1.226 176.237 174.900 0.186 0.000 1.146 299 G CA 1.267 46.498 45.100 0.219 0.000 0.769 299 G HN 0.543 nan 8.290 nan 0.000 0.547 300 E N 0.377 120.656 120.200 0.131 0.000 2.106 300 E HA -0.015 4.377 4.350 0.069 0.000 0.192 300 E C 2.487 179.152 176.600 0.108 0.000 0.984 300 E CA 0.566 57.043 56.400 0.128 0.000 0.806 300 E CB -0.393 29.390 29.700 0.138 0.000 0.750 300 E HN 0.440 nan 8.360 nan 0.000 0.458 301 L N -0.503 120.788 121.223 0.113 0.000 2.012 301 L HA -0.209 4.173 4.340 0.069 0.000 0.210 301 L C 2.427 179.261 176.870 -0.060 0.000 1.073 301 L CA 1.144 56.037 54.840 0.089 0.000 0.748 301 L CB -0.531 41.602 42.059 0.125 0.000 0.891 301 L HN 0.107 nan 8.230 nan 0.000 0.431 302 V N -0.333 119.506 119.914 -0.125 0.000 2.332 302 V HA -0.323 3.839 4.120 0.069 0.000 0.248 302 V C 2.663 178.539 176.094 -0.364 0.000 1.055 302 V CA 1.933 64.036 62.300 -0.328 0.000 1.038 302 V CB -0.674 30.884 31.823 -0.441 0.000 0.651 302 V HN 0.441 nan 8.190 nan 0.000 0.450 303 R N -0.265 120.102 120.500 -0.222 0.000 2.091 303 R HA -0.154 4.227 4.340 0.069 0.000 0.238 303 R C 2.250 178.533 176.300 -0.028 0.000 1.136 303 R CA 1.700 57.741 56.100 -0.099 0.000 0.959 303 R CB -0.273 30.082 30.300 0.091 0.000 0.856 303 R HN 0.468 nan 8.270 nan 0.000 0.437 304 L N -0.098 121.138 121.223 0.021 0.000 2.141 304 L HA -0.117 4.264 4.340 0.069 0.000 0.209 304 L C 2.378 179.304 176.870 0.094 0.000 1.094 304 L CA 0.573 55.487 54.840 0.123 0.000 0.763 304 L CB -0.274 41.934 42.059 0.250 0.000 0.908 304 L HN 0.060 nan 8.230 nan 0.000 0.437 305 V N 0.311 120.120 119.914 -0.175 0.000 2.295 305 V HA -0.280 3.881 4.120 0.069 0.000 0.246 305 V C 2.424 178.453 176.094 -0.109 0.000 1.049 305 V CA 1.644 63.755 62.300 -0.315 0.000 1.024 305 V CB -0.375 31.156 31.823 -0.486 0.000 0.648 305 V HN 0.350 nan 8.190 nan 0.000 0.447 306 L N -0.766 120.380 121.223 -0.129 0.000 2.083 306 L HA -0.186 4.195 4.340 0.069 0.000 0.209 306 L C 2.420 179.306 176.870 0.027 0.000 1.083 306 L CA 1.468 56.266 54.840 -0.069 0.000 0.752 306 L CB -0.601 41.431 42.059 -0.046 0.000 0.899 306 L HN 0.313 nan 8.230 nan 0.000 0.433 307 L N -0.375 120.887 121.223 0.064 0.000 2.083 307 L HA -0.208 4.173 4.340 0.069 0.000 0.209 307 L C 2.819 179.746 176.870 0.095 0.000 1.083 307 L CA 0.953 55.852 54.840 0.097 0.000 0.752 307 L CB -0.463 41.658 42.059 0.104 0.000 0.899 307 L HN 0.252 nan 8.230 nan 0.000 0.433 308 R N 1.017 121.591 120.500 0.124 0.000 2.073 308 R HA -0.146 4.235 4.340 0.069 0.000 0.234 308 R C 2.142 178.486 176.300 0.074 0.000 1.134 308 R CA 1.653 57.835 56.100 0.136 0.000 0.952 308 R CB -0.682 29.780 30.300 0.271 0.000 0.850 308 R HN 0.240 nan 8.270 nan 0.000 0.433 309 L N -0.170 121.073 121.223 0.034 0.000 2.083 309 L HA -0.143 4.239 4.340 0.069 0.000 0.209 309 L C 2.368 179.217 176.870 -0.034 0.000 1.083 309 L CA 1.070 55.896 54.840 -0.024 0.000 0.752 309 L CB -0.549 41.454 42.059 -0.094 0.000 0.899 309 L HN 0.072 nan 8.230 nan 0.000 0.433 310 V N 0.090 120.002 119.914 -0.002 0.000 2.295 310 V HA -0.322 3.840 4.120 0.069 0.000 0.246 310 V C 2.189 178.310 176.094 0.045 0.000 1.049 310 V CA 2.207 64.531 62.300 0.041 0.000 1.024 310 V CB -0.480 31.421 31.823 0.130 0.000 0.648 310 V HN 0.460 nan 8.190 nan 0.000 0.447 311 D N -0.059 120.371 120.400 0.049 0.000 2.182 311 D HA -0.167 4.514 4.640 0.069 0.000 0.201 311 D C 1.955 178.272 176.300 0.028 0.000 0.986 311 D CA 0.953 54.979 54.000 0.043 0.000 0.847 311 D CB -0.010 40.819 40.800 0.047 0.000 0.942 311 D HN 0.443 nan 8.370 nan 0.000 0.467 312 E N -0.068 120.143 120.200 0.019 0.000 2.476 312 E HA 0.030 4.421 4.350 0.069 0.000 0.191 312 E C -0.065 176.532 176.600 -0.005 0.000 1.064 312 E CA -0.015 56.390 56.400 0.008 0.000 0.866 312 E CB -0.215 29.490 29.700 0.008 0.000 0.952 312 E HN 0.370 nan 8.360 nan 0.000 0.492 313 N N 0.071 118.770 118.700 -0.003 0.000 2.725 313 N HA -0.197 4.584 4.740 0.069 0.000 0.249 313 N C 0.363 175.845 175.510 -0.047 0.000 1.103 313 N CA 0.275 53.318 53.050 -0.012 0.000 0.707 313 N CB -1.243 37.240 38.487 -0.006 0.000 1.043 313 N HN 0.185 nan 8.380 nan 0.000 0.553 314 L N -1.117 120.066 121.223 -0.067 0.000 2.590 314 L HA 0.342 4.723 4.340 0.069 0.000 0.227 314 L C 0.445 177.209 176.870 -0.175 0.000 1.099 314 L CA 0.384 55.163 54.840 -0.101 0.000 0.872 314 L CB 0.403 42.412 42.059 -0.083 0.000 1.088 314 L HN 0.213 nan 8.230 nan 0.000 0.479 315 L N -0.472 120.625 121.223 -0.211 0.000 2.482 315 L HA 0.302 4.683 4.340 0.069 0.000 0.263 315 L C -0.882 175.817 176.870 -0.285 0.000 0.957 315 L CA -0.751 53.827 54.840 -0.437 0.000 0.836 315 L CB 2.151 43.839 42.059 -0.619 0.000 1.324 315 L HN -0.027 nan 8.230 nan 0.000 0.406 316 F N 3.966 123.899 119.950 -0.027 0.000 3.091 316 F HA -0.240 4.328 4.527 0.069 0.000 0.288 316 F C 1.159 177.034 175.800 0.125 0.000 0.907 316 F CA 1.117 59.139 58.000 0.037 0.000 1.028 316 F CB -2.623 36.404 39.000 0.046 0.000 1.022 316 F HN 0.839 nan 8.300 nan 0.000 0.665 317 H N -2.339 116.804 119.070 0.121 0.000 2.958 317 H HA -0.180 4.417 4.556 0.069 0.000 0.274 317 H C 1.692 177.059 175.328 0.065 0.000 1.184 317 H CA 1.649 57.741 56.048 0.073 0.000 1.143 317 H CB -1.274 28.533 29.762 0.076 0.000 1.297 317 H HN 1.317 nan 8.280 nan 0.000 0.356 318 G N 0.431 109.316 108.800 0.143 0.000 2.168 318 G HA2 -0.303 3.698 3.960 0.069 0.000 0.257 318 G HA3 -0.303 3.698 3.960 0.069 0.000 0.257 318 G C -0.070 174.909 174.900 0.132 0.000 0.997 318 G CA 0.809 45.975 45.100 0.110 0.000 0.708 318 G HN 0.603 nan 8.290 nan 0.000 0.520 319 E N -0.078 120.232 120.200 0.183 0.000 2.191 319 E HA 0.626 5.017 4.350 0.069 0.000 0.263 319 E C 0.086 176.777 176.600 0.151 0.000 0.881 319 E CA -0.235 56.248 56.400 0.138 0.000 0.757 319 E CB 1.820 31.582 29.700 0.104 0.000 1.147 319 E HN 0.573 nan 8.360 nan 0.000 0.414 320 A N 2.394 125.281 122.820 0.111 0.000 2.292 320 A HA 0.471 4.832 4.320 0.069 0.000 0.319 320 A C 0.360 177.955 177.584 0.019 0.000 1.206 320 A CA -0.681 51.407 52.037 0.085 0.000 0.835 320 A CB 0.700 19.764 19.000 0.107 0.000 1.164 320 A HN 0.651 nan 8.150 nan 0.000 0.505 321 S N 1.575 117.251 115.700 -0.041 0.000 2.589 321 S HA 0.119 4.631 4.470 0.069 0.000 0.265 321 S C 0.956 175.548 174.600 -0.014 0.000 1.342 321 S CA 0.468 58.639 58.200 -0.047 0.000 1.005 321 S CB 0.653 63.794 63.200 -0.099 0.000 0.909 321 S HN 0.751 nan 8.310 nan 0.000 0.555 322 E N 0.833 121.025 120.200 -0.012 0.000 2.086 322 E HA -0.224 4.167 4.350 0.069 0.000 0.200 322 E C 2.158 178.763 176.600 0.009 0.000 1.012 322 E CA 2.142 58.542 56.400 0.001 0.000 0.812 322 E CB -0.430 29.267 29.700 -0.005 0.000 0.743 322 E HN 0.803 nan 8.360 nan 0.000 0.453 323 Q N -0.784 119.016 119.800 -0.000 0.000 2.079 323 Q HA -0.109 4.273 4.340 0.069 0.000 0.200 323 Q C 2.176 178.204 176.000 0.048 0.000 0.974 323 Q CA 1.165 56.978 55.803 0.018 0.000 0.840 323 Q CB -0.207 28.533 28.738 0.003 0.000 0.898 323 Q HN 0.250 nan 8.270 nan 0.000 0.430 324 L N 0.904 122.149 121.223 0.036 0.000 2.127 324 L HA -0.156 4.225 4.340 0.069 0.000 0.211 324 L C 1.503 178.426 176.870 0.088 0.000 1.089 324 L CA 1.715 56.604 54.840 0.082 0.000 0.757 324 L CB -0.053 42.036 42.059 0.051 0.000 0.899 324 L HN 0.005 nan 8.230 nan 0.000 0.434 325 R N -1.290 119.247 120.500 0.062 0.000 2.335 325 R HA 0.130 4.512 4.340 0.069 0.000 0.223 325 R C -0.063 176.271 176.300 0.056 0.000 0.940 325 R CA 0.030 56.166 56.100 0.060 0.000 1.086 325 R CB -0.240 30.089 30.300 0.048 0.000 1.073 325 R HN 0.245 nan 8.270 nan 0.000 0.504 326 T N 1.555 116.145 114.554 0.059 0.000 2.767 326 T HA 0.256 4.647 4.350 0.069 0.000 0.288 326 T C 0.134 174.871 174.700 0.061 0.000 0.963 326 T CA -0.602 61.528 62.100 0.050 0.000 1.019 326 T CB 1.210 70.102 68.868 0.040 0.000 0.923 326 T HN 0.124 nan 8.240 nan 0.000 0.468 327 R N 1.818 122.349 120.500 0.051 0.000 2.502 327 R HA 0.316 4.697 4.340 0.069 0.000 0.292 327 R C 1.474 177.800 176.300 0.044 0.000 0.998 327 R CA 0.782 56.915 56.100 0.054 0.000 1.056 327 R CB -0.073 30.254 30.300 0.045 0.000 0.939 327 R HN 1.062 nan 8.270 nan 0.000 0.411 328 G N 1.570 110.402 108.800 0.053 0.000 2.179 328 G HA2 -0.391 3.610 3.960 0.069 0.000 0.260 328 G HA3 -0.391 3.610 3.960 0.069 0.000 0.260 328 G C 0.879 175.789 174.900 0.017 0.000 0.977 328 G CA 0.327 45.440 45.100 0.022 0.000 0.641 328 G HN 0.722 nan 8.290 nan 0.000 0.533 329 A N -0.658 122.204 122.820 0.071 0.000 2.014 329 A HA 0.486 4.848 4.320 0.069 0.000 0.218 329 A C 0.969 178.643 177.584 0.151 0.000 1.163 329 A CA 1.146 53.237 52.037 0.091 0.000 0.652 329 A CB -0.093 18.975 19.000 0.114 0.000 0.808 329 A HN 1.006 nan 8.150 nan 0.000 0.449 330 F N 2.185 122.174 119.950 0.065 0.000 2.377 330 F HA 0.281 4.850 4.527 0.069 0.000 0.360 330 F C 0.274 176.001 175.800 -0.121 0.000 1.147 330 F CA -0.742 57.334 58.000 0.126 0.000 1.170 330 F CB 0.154 39.237 39.000 0.140 0.000 1.339 330 F HN 0.223 nan 8.300 nan 0.000 0.552 331 E N 2.641 122.393 120.200 -0.745 0.000 2.383 331 E HA 0.015 4.406 4.350 0.069 0.000 0.264 331 E C 1.160 177.485 176.600 -0.459 0.000 1.050 331 E CA 0.007 55.947 56.400 -0.768 0.000 0.896 331 E CB 0.964 29.874 29.700 -1.317 0.000 0.982 331 E HN 0.569 nan 8.360 nan 0.000 0.424 332 T N 2.402 116.820 114.554 -0.226 0.000 2.759 332 T HA -0.213 4.178 4.350 0.069 0.000 0.269 332 T C 1.761 176.414 174.700 -0.080 0.000 1.042 332 T CA 1.679 63.735 62.100 -0.073 0.000 1.140 332 T CB -0.170 68.658 68.868 -0.067 0.000 0.864 332 T HN 0.536 nan 8.240 nan 0.000 0.455 333 R N 0.511 120.895 120.500 -0.193 0.000 2.159 333 R HA -0.080 4.302 4.340 0.069 0.000 0.237 333 R C 1.712 178.035 176.300 0.039 0.000 1.131 333 R CA 1.457 57.500 56.100 -0.095 0.000 0.982 333 R CB -0.808 29.428 30.300 -0.107 0.000 0.868 333 R HN 0.278 nan 8.270 nan 0.000 0.453 334 F N 1.308 121.147 119.950 -0.186 0.000 2.234 334 F HA -0.024 4.544 4.527 0.069 0.000 0.299 334 F C 2.435 178.192 175.800 -0.072 0.000 1.087 334 F CA -0.126 57.699 58.000 -0.293 0.000 1.340 334 F CB -0.892 37.602 39.000 -0.844 0.000 1.031 334 F HN -0.176 nan 8.300 nan 0.000 0.500 335 V N -0.539 119.545 119.914 0.284 0.000 2.287 335 V HA -0.289 3.872 4.120 0.069 0.000 0.248 335 V C 2.399 178.567 176.094 0.123 0.000 1.053 335 V CA 2.106 64.596 62.300 0.317 0.000 1.027 335 V CB -1.151 30.855 31.823 0.305 0.000 0.646 335 V HN 0.282 nan 8.190 nan 0.000 0.447 336 S N -0.580 115.139 115.700 0.032 0.000 2.359 336 S HA -0.302 4.209 4.470 0.069 0.000 0.224 336 S C 2.020 176.530 174.600 -0.151 0.000 1.035 336 S CA 1.835 59.906 58.200 -0.216 0.000 1.018 336 S CB -0.365 62.764 63.200 -0.120 0.000 0.876 336 S HN 0.667 nan 8.310 nan 0.000 0.448 337 Q N 0.268 120.051 119.800 -0.029 0.000 2.079 337 Q HA -0.050 4.331 4.340 0.069 0.000 0.200 337 Q C 2.314 178.302 176.000 -0.020 0.000 0.974 337 Q CA 1.220 57.010 55.803 -0.022 0.000 0.840 337 Q CB -0.333 28.411 28.738 0.011 0.000 0.898 337 Q HN 0.329 nan 8.270 nan 0.000 0.430 338 V N 1.433 121.362 119.914 0.025 0.000 2.332 338 V HA -0.259 3.902 4.120 0.069 0.000 0.248 338 V C 1.694 177.793 176.094 0.009 0.000 1.055 338 V CA 1.941 64.270 62.300 0.049 0.000 1.038 338 V CB -0.388 31.524 31.823 0.148 0.000 0.651 338 V HN 0.381 nan 8.190 nan 0.000 0.450 339 E N -0.363 119.817 120.200 -0.034 0.000 2.511 339 E HA -0.046 4.345 4.350 0.069 0.000 0.196 339 E C 1.981 178.528 176.600 -0.088 0.000 1.066 339 E CA 0.627 56.988 56.400 -0.064 0.000 0.871 339 E CB 0.035 29.674 29.700 -0.102 0.000 0.863 339 E HN 0.489 nan 8.360 nan 0.000 0.520 340 S N 0.557 116.205 115.700 -0.086 0.000 2.548 340 S HA -0.037 4.474 4.470 0.069 0.000 0.215 340 S C 0.514 175.093 174.600 -0.036 0.000 0.976 340 S CA -0.196 57.963 58.200 -0.069 0.000 0.908 340 S CB 0.133 63.291 63.200 -0.071 0.000 0.781 340 S HN 0.291 nan 8.310 nan 0.000 0.519 341 D N 2.518 122.904 120.400 -0.023 0.000 2.488 341 D HA -0.040 4.641 4.640 0.069 0.000 0.238 341 D C 1.157 177.452 176.300 -0.009 0.000 1.138 341 D CA 0.624 54.618 54.000 -0.009 0.000 0.873 341 D CB 1.115 41.918 40.800 0.005 0.000 1.183 341 D HN 0.287 nan 8.370 nan 0.000 0.458 342 T N 0.742 115.292 114.554 -0.007 0.000 3.088 342 T HA 0.245 4.637 4.350 0.069 0.000 0.259 342 T C 1.342 176.039 174.700 -0.004 0.000 1.122 342 T CA 0.629 62.725 62.100 -0.007 0.000 1.095 342 T CB 0.376 69.239 68.868 -0.008 0.000 0.930 342 T HN 0.644 nan 8.240 nan 0.000 0.508 343 G N 2.103 110.903 108.800 -0.001 0.000 2.421 343 G HA2 -0.190 3.811 3.960 0.069 0.000 0.188 343 G HA3 -0.190 3.811 3.960 0.069 0.000 0.188 343 G C 0.515 175.416 174.900 0.001 0.000 1.001 343 G CA 0.345 45.445 45.100 -0.000 0.000 0.693 343 G HN 0.631 nan 8.290 nan 0.000 0.479 344 D N 0.355 120.754 120.400 -0.001 0.000 2.340 344 D HA 0.267 4.948 4.640 0.069 0.000 0.220 344 D C 1.447 177.748 176.300 0.001 0.000 1.039 344 D CA 0.193 54.190 54.000 -0.005 0.000 0.866 344 D CB -0.160 40.632 40.800 -0.013 0.000 0.913 344 D HN 0.418 nan 8.370 nan 0.000 0.523 345 R N -0.990 119.521 120.500 0.017 0.000 3.994 345 R HA -0.213 4.168 4.340 0.069 0.000 0.403 345 R C 1.229 177.570 176.300 0.069 0.000 1.126 345 R CA 1.424 57.551 56.100 0.045 0.000 1.143 345 R CB -2.121 28.214 30.300 0.058 0.000 1.695 345 R HN 0.272 nan 8.270 nan 0.000 0.555 346 K N 0.409 120.830 120.400 0.036 0.000 2.026 346 K HA -0.149 4.213 4.320 0.069 0.000 0.208 346 K C 1.707 178.348 176.600 0.069 0.000 1.048 346 K CA 1.717 58.029 56.287 0.042 0.000 0.929 346 K CB -0.115 32.387 32.500 0.003 0.000 0.713 346 K HN 0.380 nan 8.250 nan 0.000 0.439 347 Q N 0.535 120.354 119.800 0.032 0.000 2.084 347 Q HA -0.126 4.255 4.340 0.069 0.000 0.202 347 Q C 2.174 178.174 176.000 0.000 0.000 0.978 347 Q CA 1.253 57.059 55.803 0.005 0.000 0.844 347 Q CB -0.095 28.636 28.738 -0.012 0.000 0.898 347 Q HN 0.344 nan 8.270 nan 0.000 0.426 348 I N -0.553 120.039 120.570 0.036 0.000 2.179 348 I HA -0.300 3.911 4.170 0.069 0.000 0.242 348 I C 2.207 178.353 176.117 0.049 0.000 1.088 348 I CA 1.212 62.539 61.300 0.045 0.000 1.357 348 I CB -0.432 37.617 38.000 0.081 0.000 1.051 348 I HN 0.211 nan 8.210 nan 0.000 0.409 349 Y N 2.451 122.744 120.300 -0.011 0.000 2.114 349 Y HA -0.344 4.248 4.550 0.069 0.000 0.282 349 Y C 2.475 178.343 175.900 -0.054 0.000 1.165 349 Y CA 1.960 60.052 58.100 -0.012 0.000 1.148 349 Y CB -0.315 38.141 38.460 -0.007 0.000 0.972 349 Y HN 0.208 nan 8.280 nan 0.000 0.504 350 N N 0.477 119.213 118.700 0.059 0.000 2.120 350 N HA -0.199 4.582 4.740 0.069 0.000 0.188 350 N C 1.958 177.334 175.510 -0.224 0.000 1.024 350 N CA 1.956 54.974 53.050 -0.052 0.000 0.852 350 N CB -0.545 37.935 38.487 -0.011 0.000 1.003 350 N HN 0.456 nan 8.380 nan 0.000 0.424 351 I N 1.017 121.415 120.570 -0.285 0.000 2.163 351 I HA -0.257 3.955 4.170 0.069 0.000 0.243 351 I C 2.058 177.923 176.117 -0.419 0.000 1.085 351 I CA 1.027 62.020 61.300 -0.510 0.000 1.347 351 I CB -0.224 37.419 38.000 -0.595 0.000 1.044 351 I HN 0.066 nan 8.210 nan 0.000 0.408 352 L N -0.667 120.382 121.223 -0.290 0.000 2.109 352 L HA -0.157 4.224 4.340 0.069 0.000 0.207 352 L C 2.687 179.343 176.870 -0.356 0.000 1.086 352 L CA 1.053 55.739 54.840 -0.257 0.000 0.760 352 L CB -0.559 41.410 42.059 -0.151 0.000 0.910 352 L HN 0.220 nan 8.230 nan 0.000 0.437 353 S N -0.636 114.794 115.700 -0.450 0.000 2.368 353 S HA -0.174 4.337 4.470 0.069 0.000 0.224 353 S C 1.978 176.425 174.600 -0.255 0.000 1.029 353 S CA 1.928 59.881 58.200 -0.412 0.000 0.988 353 S CB -0.154 62.751 63.200 -0.491 0.000 0.838 353 S HN 0.396 nan 8.310 nan 0.000 0.462 354 T N 2.191 116.600 114.554 -0.242 0.000 2.881 354 T HA 0.087 4.479 4.350 0.069 0.000 0.270 354 T C 1.316 175.920 174.700 -0.160 0.000 1.068 354 T CA 0.829 62.818 62.100 -0.184 0.000 1.131 354 T CB -0.227 68.517 68.868 -0.207 0.000 0.871 354 T HN 0.327 nan 8.240 nan 0.000 0.479 355 L N 0.681 121.788 121.223 -0.192 0.000 2.645 355 L HA 0.238 4.620 4.340 0.069 0.000 0.235 355 L C 1.695 178.478 176.870 -0.145 0.000 1.150 355 L CA 0.076 54.837 54.840 -0.131 0.000 0.911 355 L CB -0.535 41.462 42.059 -0.105 0.000 1.077 355 L HN 0.438 nan 8.230 nan 0.000 0.438 356 G N 0.208 108.913 108.800 -0.158 0.000 2.160 356 G HA2 -0.278 3.723 3.960 0.069 0.000 0.251 356 G HA3 -0.278 3.723 3.960 0.069 0.000 0.251 356 G C 0.052 174.837 174.900 -0.191 0.000 1.008 356 G CA 0.068 45.083 45.100 -0.142 0.000 0.724 356 G HN 0.280 nan 8.290 nan 0.000 0.514 357 L N -0.782 120.271 121.223 -0.283 0.000 2.358 357 L HA 0.750 5.131 4.340 0.069 0.000 0.268 357 L C 0.881 177.589 176.870 -0.269 0.000 1.032 357 L CA -1.215 53.398 54.840 -0.378 0.000 0.805 357 L CB 1.119 42.727 42.059 -0.750 0.000 1.253 357 L HN -0.090 nan 8.230 nan 0.000 0.452 358 R N 1.793 122.198 120.500 -0.159 0.000 2.724 358 R HA 0.312 4.693 4.340 0.069 0.000 0.284 358 R C -2.514 173.842 176.300 0.094 0.000 1.481 358 R CA -1.499 54.583 56.100 -0.031 0.000 1.652 358 R CB 0.416 30.739 30.300 0.039 0.000 1.175 358 R HN 0.349 nan 8.270 nan 0.000 0.613 359 P HA 0.091 nan 4.420 nan 0.000 0.279 359 P C 0.168 177.635 177.300 0.278 0.000 1.239 359 P CA -0.096 63.149 63.100 0.241 0.000 0.789 359 P CB 1.247 33.068 31.700 0.202 0.000 0.933 360 S N 1.328 117.159 115.700 0.219 0.000 2.655 360 S HA 0.136 4.648 4.470 0.069 0.000 0.265 360 S C 1.361 176.046 174.600 0.141 0.000 1.240 360 S CA -0.125 58.170 58.200 0.158 0.000 0.986 360 S CB -0.371 62.878 63.200 0.081 0.000 0.985 360 S HN 0.453 nan 8.310 nan 0.000 0.562 361 T N 1.386 115.996 114.554 0.095 0.000 2.759 361 T HA -0.093 4.298 4.350 0.069 0.000 0.269 361 T C 1.839 176.563 174.700 0.041 0.000 1.042 361 T CA 2.108 64.249 62.100 0.067 0.000 1.140 361 T CB -0.918 67.972 68.868 0.037 0.000 0.864 361 T HN 0.773 nan 8.240 nan 0.000 0.455 362 T N 1.911 116.476 114.554 0.018 0.000 2.777 362 T HA -0.098 4.293 4.350 0.069 0.000 0.266 362 T C 1.725 176.398 174.700 -0.045 0.000 1.040 362 T CA 1.055 63.144 62.100 -0.018 0.000 1.141 362 T CB -0.414 68.435 68.868 -0.033 0.000 0.868 362 T HN 0.344 nan 8.240 nan 0.000 0.444 363 D N 0.893 121.269 120.400 -0.041 0.000 2.104 363 D HA -0.096 4.585 4.640 0.069 0.000 0.194 363 D C 2.377 178.665 176.300 -0.021 0.000 0.994 363 D CA 0.968 54.907 54.000 -0.101 0.000 0.830 363 D CB -0.591 40.228 40.800 0.032 0.000 0.959 363 D HN 0.373 nan 8.370 nan 0.000 0.452 364 C N 1.099 120.443 119.300 0.073 0.000 2.413 364 C HA -0.137 4.364 4.460 0.069 0.000 0.276 364 C C 2.284 177.296 174.990 0.036 0.000 1.236 364 C CA 0.487 59.558 59.018 0.089 0.000 1.735 364 C CB -0.740 27.071 27.740 0.118 0.000 2.031 364 C HN 0.335 nan 8.230 nan 0.000 0.474 365 D N 0.699 121.106 120.400 0.010 0.000 2.144 365 D HA -0.067 4.615 4.640 0.069 0.000 0.199 365 D C 1.905 178.184 176.300 -0.035 0.000 0.984 365 D CA 1.101 55.096 54.000 -0.009 0.000 0.834 365 D CB -0.384 40.408 40.800 -0.014 0.000 0.955 365 D HN 0.476 nan 8.370 nan 0.000 0.465 366 I N 0.294 120.825 120.570 -0.065 0.000 2.252 366 I HA -0.204 4.007 4.170 0.069 0.000 0.245 366 I C 2.376 178.429 176.117 -0.105 0.000 1.102 366 I CA 0.487 61.726 61.300 -0.102 0.000 1.385 366 I CB -0.033 37.873 38.000 -0.157 0.000 1.064 366 I HN -0.126 nan 8.210 nan 0.000 0.414 367 V N 0.928 120.794 119.914 -0.080 0.000 2.407 367 V HA -0.297 3.864 4.120 0.069 0.000 0.248 367 V C 2.626 178.704 176.094 -0.027 0.000 1.055 367 V CA 2.056 64.329 62.300 -0.046 0.000 1.049 367 V CB -0.749 31.122 31.823 0.079 0.000 0.662 367 V HN 0.406 nan 8.190 nan 0.000 0.455 368 R N 0.384 120.883 120.500 -0.003 0.000 2.081 368 R HA -0.122 4.260 4.340 0.069 0.000 0.235 368 R C 2.381 178.659 176.300 -0.037 0.000 1.131 368 R CA 1.495 57.595 56.100 0.001 0.000 0.960 368 R CB -0.376 29.928 30.300 0.008 0.000 0.856 368 R HN 0.276 nan 8.270 nan 0.000 0.436 369 R N 0.257 120.723 120.500 -0.058 0.000 2.096 369 R HA -0.032 4.350 4.340 0.069 0.000 0.235 369 R C 2.122 178.340 176.300 -0.137 0.000 1.127 369 R CA 1.462 57.514 56.100 -0.080 0.000 0.968 369 R CB -0.894 29.364 30.300 -0.070 0.000 0.861 369 R HN 0.409 nan 8.270 nan 0.000 0.440 370 A N 0.389 123.109 122.820 -0.166 0.000 1.898 370 A HA -0.151 4.210 4.320 0.069 0.000 0.216 370 A C 2.634 180.042 177.584 -0.293 0.000 1.181 370 A CA 1.438 53.315 52.037 -0.267 0.000 0.620 370 A CB -0.843 17.994 19.000 -0.271 0.000 0.819 370 A HN 0.380 nan 8.150 nan 0.000 0.442 371 C N -0.528 118.670 119.300 -0.170 0.000 2.432 371 C HA -0.109 4.393 4.460 0.069 0.000 0.277 371 C C 2.669 177.610 174.990 -0.081 0.000 1.249 371 C CA 1.262 60.231 59.018 -0.082 0.000 1.725 371 C CB -1.325 26.447 27.740 0.054 0.000 2.028 371 C HN 0.684 nan 8.230 nan 0.000 0.477 372 E N 0.541 120.695 120.200 -0.076 0.000 2.110 372 E HA -0.161 4.231 4.350 0.069 0.000 0.193 372 E C 2.286 178.789 176.600 -0.161 0.000 0.988 372 E CA 1.476 57.834 56.400 -0.070 0.000 0.804 372 E CB -0.165 29.503 29.700 -0.053 0.000 0.745 372 E HN 0.562 nan 8.360 nan 0.000 0.458 373 S N 0.337 115.881 115.700 -0.261 0.000 2.355 373 S HA -0.120 4.391 4.470 0.069 0.000 0.222 373 S C 2.210 176.499 174.600 -0.518 0.000 1.031 373 S CA 0.907 58.882 58.200 -0.376 0.000 0.993 373 S CB -0.102 62.782 63.200 -0.525 0.000 0.859 373 S HN 0.060 nan 8.310 nan 0.000 0.453 374 V N 2.344 121.880 119.914 -0.629 0.000 2.358 374 V HA -0.136 4.026 4.120 0.069 0.000 0.246 374 V C 2.670 178.663 176.094 -0.168 0.000 1.047 374 V CA 1.924 63.953 62.300 -0.452 0.000 1.035 374 V CB -0.960 30.644 31.823 -0.366 0.000 0.658 374 V HN 0.685 nan 8.190 nan 0.000 0.452 375 S N -0.836 114.780 115.700 -0.140 0.000 2.406 375 S HA -0.170 4.341 4.470 0.069 0.000 0.228 375 S C 1.911 176.421 174.600 -0.151 0.000 1.020 375 S CA 1.610 59.749 58.200 -0.102 0.000 0.965 375 S CB -0.592 62.519 63.200 -0.149 0.000 0.798 375 S HN 0.544 nan 8.310 nan 0.000 0.488 376 T N 2.125 116.550 114.554 -0.214 0.000 2.777 376 T HA -0.010 4.382 4.350 0.069 0.000 0.266 376 T C 1.886 176.353 174.700 -0.388 0.000 1.040 376 T CA 1.339 63.215 62.100 -0.372 0.000 1.141 376 T CB -0.315 68.349 68.868 -0.340 0.000 0.868 376 T HN 0.458 nan 8.240 nan 0.000 0.444 377 R N 0.863 121.271 120.500 -0.153 0.000 2.091 377 R HA -0.078 4.303 4.340 0.069 0.000 0.238 377 R C 2.615 178.917 176.300 0.003 0.000 1.136 377 R CA 1.445 57.543 56.100 -0.004 0.000 0.959 377 R CB -0.470 29.949 30.300 0.198 0.000 0.856 377 R HN 0.374 nan 8.270 nan 0.000 0.437 378 A N 0.815 123.645 122.820 0.016 0.000 1.883 378 A HA -0.183 4.178 4.320 0.069 0.000 0.217 378 A C 2.380 180.020 177.584 0.094 0.000 1.186 378 A CA 1.962 54.055 52.037 0.094 0.000 0.624 378 A CB -0.926 18.184 19.000 0.184 0.000 0.822 378 A HN 0.552 nan 8.150 nan 0.000 0.444 379 A N -0.993 121.732 122.820 -0.159 0.000 1.908 379 A HA -0.211 4.151 4.320 0.069 0.000 0.218 379 A C 1.985 179.551 177.584 -0.030 0.000 1.181 379 A CA 1.775 53.477 52.037 -0.559 0.000 0.627 379 A CB -1.026 17.462 19.000 -0.854 0.000 0.818 379 A HN 0.785 nan 8.150 nan 0.000 0.445 380 H N -1.888 117.118 119.070 -0.107 0.000 2.363 380 H HA -0.040 4.558 4.556 0.069 0.000 0.301 380 H C 2.227 177.530 175.328 -0.041 0.000 1.074 380 H CA 1.062 57.066 56.048 -0.074 0.000 1.354 380 H CB -0.074 29.644 29.762 -0.074 0.000 1.397 380 H HN 0.306 nan 8.280 nan 0.000 0.516 381 M N 0.136 119.794 119.600 0.097 0.000 2.086 381 M HA -0.211 4.310 4.480 0.069 0.000 0.261 381 M C 2.734 179.079 176.300 0.075 0.000 1.067 381 M CA 0.786 56.118 55.300 0.054 0.000 1.116 381 M CB -1.058 31.536 32.600 -0.010 0.000 1.348 381 M HN 0.409 nan 8.290 nan 0.000 0.407 382 C N 0.770 120.114 119.300 0.074 0.000 2.425 382 C HA -0.145 4.357 4.460 0.069 0.000 0.277 382 C C 3.268 178.482 174.990 0.372 0.000 1.280 382 C CA 1.791 60.910 59.018 0.169 0.000 1.744 382 C CB -1.036 26.872 27.740 0.280 0.000 1.989 382 C HN 0.747 nan 8.230 nan 0.000 0.491 383 S N 1.193 117.097 115.700 0.340 0.000 2.382 383 S HA -0.063 4.449 4.470 0.069 0.000 0.228 383 S C 2.081 176.674 174.600 -0.012 0.000 1.027 383 S CA 1.537 59.773 58.200 0.061 0.000 0.991 383 S CB -0.687 62.414 63.200 -0.164 0.000 0.823 383 S HN 0.775 nan 8.310 nan 0.000 0.469 384 A N 1.822 124.621 122.820 -0.036 0.000 1.933 384 A HA 0.222 4.583 4.320 0.069 0.000 0.218 384 A C 2.369 179.836 177.584 -0.194 0.000 1.175 384 A CA 1.564 53.531 52.037 -0.116 0.000 0.628 384 A CB -1.727 17.194 19.000 -0.132 0.000 0.814 384 A HN 0.664 nan 8.150 nan 0.000 0.444 385 G N -0.217 108.413 108.800 -0.285 0.000 2.414 385 G HA2 -0.109 3.892 3.960 0.069 0.000 0.215 385 G HA3 -0.109 3.892 3.960 0.069 0.000 0.215 385 G C 1.490 176.321 174.900 -0.114 0.000 1.188 385 G CA 1.134 45.868 45.100 -0.610 0.000 0.783 385 G HN 0.473 nan 8.290 nan 0.000 0.537 386 L N 1.447 122.763 121.223 0.156 0.000 2.046 386 L HA 0.150 4.531 4.340 0.069 0.000 0.208 386 L C 3.070 180.051 176.870 0.186 0.000 1.077 386 L CA 2.158 57.271 54.840 0.454 0.000 0.747 386 L CB -0.727 41.716 42.059 0.640 0.000 0.896 386 L HN 0.241 nan 8.230 nan 0.000 0.432 387 A N -0.561 122.295 122.820 0.060 0.000 1.940 387 A HA -0.100 4.261 4.320 0.069 0.000 0.219 387 A C 2.344 179.908 177.584 -0.033 0.000 1.176 387 A CA 1.602 53.634 52.037 -0.008 0.000 0.631 387 A CB -1.588 17.379 19.000 -0.055 0.000 0.814 387 A HN 0.538 nan 8.150 nan 0.000 0.446 388 G N -0.573 108.191 108.800 -0.059 0.000 2.418 388 G HA2 -0.125 3.877 3.960 0.069 0.000 0.217 388 G HA3 -0.125 3.877 3.960 0.069 0.000 0.217 388 G C 1.530 176.377 174.900 -0.088 0.000 1.158 388 G CA 1.240 46.285 45.100 -0.091 0.000 0.771 388 G HN 0.314 nan 8.290 nan 0.000 0.545 389 V N 1.122 121.008 119.914 -0.046 0.000 2.261 389 V HA -0.169 3.993 4.120 0.069 0.000 0.246 389 V C 2.808 178.797 176.094 -0.175 0.000 1.047 389 V CA 1.751 63.950 62.300 -0.169 0.000 1.015 389 V CB -0.390 31.399 31.823 -0.056 0.000 0.642 389 V HN 0.397 nan 8.190 nan 0.000 0.446 390 I N 0.242 120.774 120.570 -0.065 0.000 2.252 390 I HA -0.203 4.008 4.170 0.069 0.000 0.245 390 I C 2.364 178.444 176.117 -0.062 0.000 1.102 390 I CA 1.336 62.603 61.300 -0.055 0.000 1.385 390 I CB -0.531 37.455 38.000 -0.024 0.000 1.064 390 I HN 0.349 nan 8.210 nan 0.000 0.414 391 N N 0.864 119.528 118.700 -0.060 0.000 2.166 391 N HA -0.212 4.570 4.740 0.069 0.000 0.186 391 N C 1.899 177.373 175.510 -0.061 0.000 1.019 391 N CA 1.131 54.148 53.050 -0.055 0.000 0.856 391 N CB -0.444 38.011 38.487 -0.052 0.000 0.993 391 N HN 0.380 nan 8.380 nan 0.000 0.426 392 R N 0.820 121.267 120.500 -0.089 0.000 2.073 392 R HA -0.025 4.356 4.340 0.069 0.000 0.234 392 R C 2.124 178.383 176.300 -0.069 0.000 1.134 392 R CA 1.263 57.309 56.100 -0.090 0.000 0.952 392 R CB -0.148 30.064 30.300 -0.145 0.000 0.850 392 R HN 0.156 nan 8.270 nan 0.000 0.433 393 M N -0.024 119.524 119.600 -0.087 0.000 2.117 393 M HA -0.149 4.372 4.480 0.069 0.000 0.262 393 M C 2.582 178.876 176.300 -0.010 0.000 1.065 393 M CA 1.764 57.051 55.300 -0.023 0.000 1.114 393 M CB -0.323 32.271 32.600 -0.009 0.000 1.361 393 M HN 0.188 nan 8.290 nan 0.000 0.408 394 R N 0.676 121.162 120.500 -0.024 0.000 2.073 394 R HA -0.205 4.176 4.340 0.069 0.000 0.234 394 R C 2.071 178.363 176.300 -0.013 0.000 1.134 394 R CA 2.026 58.115 56.100 -0.018 0.000 0.952 394 R CB -0.255 30.030 30.300 -0.024 0.000 0.850 394 R HN 0.420 nan 8.270 nan 0.000 0.433 395 E N -0.141 120.049 120.200 -0.017 0.000 2.058 395 E HA -0.165 4.227 4.350 0.069 0.000 0.194 395 E C 1.771 178.368 176.600 -0.004 0.000 0.997 395 E CA 1.798 58.191 56.400 -0.012 0.000 0.801 395 E CB 0.007 29.698 29.700 -0.015 0.000 0.746 395 E HN 0.336 nan 8.360 nan 0.000 0.450 396 S N 0.370 116.072 115.700 0.002 0.000 2.419 396 S HA -0.109 4.403 4.470 0.069 0.000 0.235 396 S C 0.978 175.584 174.600 0.009 0.000 1.019 396 S CA 0.833 59.040 58.200 0.012 0.000 0.982 396 S CB -0.163 63.056 63.200 0.032 0.000 0.789 396 S HN 0.189 nan 8.310 nan 0.000 0.490 397 R N 0.705 121.209 120.500 0.007 0.000 2.541 397 R HA 0.401 4.783 4.340 0.069 0.000 0.254 397 R C 0.979 177.278 176.300 -0.000 0.000 1.130 397 R CA 0.147 56.249 56.100 0.004 0.000 1.152 397 R CB 0.367 30.671 30.300 0.006 0.000 1.222 397 R HN 0.224 nan 8.270 nan 0.000 0.579 398 S N -0.323 115.376 115.700 -0.001 0.000 2.664 398 S HA 0.171 4.682 4.470 0.069 0.000 0.245 398 S C -0.430 174.168 174.600 -0.003 0.000 1.019 398 S CA -0.476 57.723 58.200 -0.002 0.000 0.996 398 S CB 0.200 63.398 63.200 -0.002 0.000 0.878 398 S HN 0.510 nan 8.310 nan 0.000 0.493 399 E N 0.513 120.711 120.200 -0.005 0.000 2.244 399 E HA 0.402 4.793 4.350 0.069 0.000 0.266 399 E C -0.344 176.252 176.600 -0.008 0.000 0.914 399 E CA -0.742 55.655 56.400 -0.006 0.000 0.794 399 E CB 1.385 31.081 29.700 -0.006 0.000 1.210 399 E HN 0.030 nan 8.360 nan 0.000 0.414 400 D N 0.234 120.629 120.400 -0.008 0.000 2.213 400 D HA 0.001 4.683 4.640 0.069 0.000 0.205 400 D C -0.007 176.286 176.300 -0.012 0.000 0.961 400 D CA 0.847 54.841 54.000 -0.010 0.000 0.853 400 D CB 0.529 41.324 40.800 -0.009 0.000 0.967 400 D HN 0.045 nan 8.370 nan 0.000 0.496 401 V N 1.935 121.841 119.914 -0.012 0.000 2.409 401 V HA 0.272 4.433 4.120 0.069 0.000 0.291 401 V C -0.115 175.969 176.094 -0.016 0.000 1.020 401 V CA -0.537 61.754 62.300 -0.015 0.000 0.848 401 V CB 2.051 33.866 31.823 -0.014 0.000 0.990 401 V HN -0.006 nan 8.190 nan 0.000 0.430 402 M N 5.906 125.494 119.600 -0.020 0.000 2.113 402 M HA 0.526 5.047 4.480 0.069 0.000 0.352 402 M C -0.291 175.990 176.300 -0.031 0.000 1.170 402 M CA -0.333 54.953 55.300 -0.022 0.000 1.053 402 M CB 0.629 33.215 32.600 -0.023 0.000 1.601 402 M HN 0.555 nan 8.290 nan 0.000 0.459 403 R N 5.515 125.998 120.500 -0.029 0.000 2.265 403 R HA 0.672 5.054 4.340 0.069 0.000 0.328 403 R C -1.056 175.219 176.300 -0.042 0.000 0.969 403 R CA -0.357 55.720 56.100 -0.038 0.000 0.832 403 R CB 1.473 31.755 30.300 -0.030 0.000 1.139 403 R HN 0.748 nan 8.270 nan 0.000 0.457 404 I N 0.647 121.176 120.570 -0.068 0.000 2.894 404 I HA 0.379 4.591 4.170 0.069 0.000 0.302 404 I C -0.984 175.062 176.117 -0.118 0.000 1.188 404 I CA -0.476 60.782 61.300 -0.070 0.000 1.014 404 I CB 2.965 40.928 38.000 -0.062 0.000 1.242 404 I HN 0.450 nan 8.210 nan 0.000 0.430 405 T N 4.872 119.370 114.554 -0.094 0.000 2.823 405 T HA 0.533 4.925 4.350 0.069 0.000 0.279 405 T C -0.944 173.687 174.700 -0.115 0.000 0.998 405 T CA -0.384 61.642 62.100 -0.123 0.000 0.994 405 T CB 1.737 70.571 68.868 -0.058 0.000 0.960 405 T HN 0.246 nan 8.240 nan 0.000 0.448 406 V N 2.642 122.444 119.914 -0.187 0.000 2.384 406 V HA 0.657 4.818 4.120 0.069 0.000 0.287 406 V C 0.755 176.858 176.094 0.016 0.000 1.020 406 V CA -0.822 61.426 62.300 -0.085 0.000 0.850 406 V CB 1.558 33.312 31.823 -0.116 0.000 0.987 406 V HN 1.027 nan 8.190 nan 0.000 0.436 407 G N 3.708 112.524 108.800 0.026 0.000 2.338 407 G HA2 0.587 4.589 3.960 0.069 0.000 0.298 407 G HA3 0.587 4.589 3.960 0.069 0.000 0.298 407 G C -0.880 174.019 174.900 -0.002 0.000 1.140 407 G CA -0.274 44.846 45.100 0.034 0.000 0.860 407 G HN 0.580 nan 8.290 nan 0.000 0.470 408 V N 2.292 122.184 119.914 -0.037 0.000 2.709 408 V HA 0.564 4.726 4.120 0.069 0.000 0.308 408 V C -0.894 175.122 176.094 -0.130 0.000 1.062 408 V CA -0.801 61.385 62.300 -0.191 0.000 0.901 408 V CB 2.095 33.548 31.823 -0.616 0.000 1.003 408 V HN 0.799 nan 8.190 nan 0.000 0.425 409 D N 1.059 121.385 120.400 -0.125 0.000 2.559 409 D HA 0.829 5.511 4.640 0.069 0.000 0.250 409 D C -0.265 176.003 176.300 -0.053 0.000 1.135 409 D CA 0.665 54.636 54.000 -0.049 0.000 0.955 409 D CB 2.386 43.167 40.800 -0.032 0.000 1.442 409 D HN 1.129 nan 8.370 nan 0.000 0.471 410 G N -0.357 108.434 108.800 -0.015 0.000 2.627 410 G HA2 0.121 4.122 3.960 0.069 0.000 0.680 410 G HA3 0.121 4.122 3.960 0.069 0.000 0.680 410 G C 0.620 175.511 174.900 -0.015 0.000 1.341 410 G CA 0.322 45.402 45.100 -0.033 0.000 0.835 410 G HN 0.683 nan 8.290 nan 0.000 0.643 411 S N -0.113 115.562 115.700 -0.042 0.000 2.399 411 S HA -0.094 4.417 4.470 0.069 0.000 0.231 411 S C 2.319 176.873 174.600 -0.076 0.000 1.022 411 S CA 2.110 60.284 58.200 -0.043 0.000 0.983 411 S CB -0.096 63.073 63.200 -0.050 0.000 0.803 411 S HN 1.250 nan 8.310 nan 0.000 0.480 412 V N 0.771 120.590 119.914 -0.158 0.000 2.270 412 V HA -0.139 4.022 4.120 0.069 0.000 0.245 412 V C 2.238 178.110 176.094 -0.372 0.000 1.043 412 V CA 2.053 64.165 62.300 -0.314 0.000 1.014 412 V CB -1.034 30.473 31.823 -0.526 0.000 0.645 412 V HN 0.600 nan 8.190 nan 0.000 0.447 413 Y N 0.977 120.999 120.300 -0.464 0.000 2.181 413 Y HA -0.232 4.359 4.550 0.068 0.000 0.288 413 Y C 2.535 178.396 175.900 -0.065 0.000 1.146 413 Y CA 1.965 59.908 58.100 -0.261 0.000 1.164 413 Y CB -0.059 38.302 38.460 -0.165 0.000 0.982 413 Y HN 0.144 nan 8.280 nan 0.000 0.515 414 K N -0.469 120.006 120.400 0.125 0.000 2.116 414 K HA -0.014 4.347 4.320 0.069 0.000 0.203 414 K C 1.713 178.317 176.600 0.006 0.000 1.052 414 K CA 1.453 57.796 56.287 0.094 0.000 0.952 414 K CB 0.002 32.572 32.500 0.118 0.000 0.729 414 K HN 0.349 nan 8.250 nan 0.000 0.446 415 L N -0.510 120.710 121.223 -0.004 0.000 2.575 415 L HA 0.094 4.476 4.340 0.069 0.000 0.228 415 L C 1.066 177.931 176.870 -0.007 0.000 1.075 415 L CA -0.271 54.564 54.840 -0.010 0.000 0.867 415 L CB 0.027 42.077 42.059 -0.015 0.000 1.097 415 L HN 0.243 nan 8.230 nan 0.000 0.485 416 H N 3.506 122.527 119.070 -0.082 0.000 2.886 416 H HA 0.056 4.653 4.556 0.069 0.000 0.329 416 H C -1.643 173.665 175.328 -0.033 0.000 1.044 416 H CA -1.308 54.711 56.048 -0.049 0.000 1.456 416 H CB 1.679 31.413 29.762 -0.046 0.000 1.464 416 H HN -0.070 nan 8.280 nan 0.000 0.573 417 P HA -0.048 nan 4.420 nan 0.000 0.225 417 P C 0.521 177.853 177.300 0.053 0.000 1.148 417 P CA 0.787 63.834 63.100 -0.088 0.000 0.779 417 P CB 0.693 32.298 31.700 -0.159 0.000 0.780 418 S N -2.701 113.179 115.700 0.299 0.000 2.684 418 S HA 0.151 4.662 4.470 0.069 0.000 0.268 418 S C 0.958 175.629 174.600 0.118 0.000 1.075 418 S CA -0.586 57.726 58.200 0.186 0.000 1.184 418 S CB -0.674 62.622 63.200 0.160 0.000 1.129 418 S HN -0.000 nan 8.310 nan 0.000 0.630 419 F N 3.695 123.648 119.950 0.005 0.000 2.065 419 F HA -0.154 4.414 4.527 0.070 0.000 0.298 419 F C 2.233 177.882 175.800 -0.251 0.000 1.112 419 F CA 2.225 60.055 58.000 -0.283 0.000 1.212 419 F CB -0.112 38.622 39.000 -0.443 0.000 0.975 419 F HN 0.063 nan 8.300 nan 0.000 0.476 420 K N 0.023 120.347 120.400 -0.126 0.000 2.044 420 K HA -0.284 4.078 4.320 0.069 0.000 0.210 420 K C 1.897 178.099 176.600 -0.664 0.000 1.049 420 K CA 2.253 58.188 56.287 -0.586 0.000 0.927 420 K CB -0.228 31.852 32.500 -0.701 0.000 0.713 420 K HN 0.277 nan 8.250 nan 0.000 0.443 421 E N 0.180 120.184 120.200 -0.326 0.000 2.072 421 E HA -0.126 4.266 4.350 0.069 0.000 0.191 421 E C 2.117 178.631 176.600 -0.144 0.000 0.985 421 E CA 1.370 57.667 56.400 -0.172 0.000 0.801 421 E CB -0.010 29.652 29.700 -0.063 0.000 0.750 421 E HN 0.294 nan 8.360 nan 0.000 0.452 422 R N -0.590 119.808 120.500 -0.171 0.000 2.075 422 R HA -0.046 4.336 4.340 0.069 0.000 0.232 422 R C 2.249 178.479 176.300 -0.115 0.000 1.126 422 R CA 1.223 57.250 56.100 -0.123 0.000 0.963 422 R CB -0.442 29.730 30.300 -0.212 0.000 0.858 422 R HN 0.200 nan 8.270 nan 0.000 0.435 423 F N 1.045 120.720 119.950 -0.459 0.000 2.102 423 F HA -0.234 4.334 4.527 0.069 0.000 0.298 423 F C 2.018 177.717 175.800 -0.168 0.000 1.105 423 F CA 1.786 59.547 58.000 -0.399 0.000 1.239 423 F CB -0.198 38.426 39.000 -0.627 0.000 0.991 423 F HN 0.081 nan 8.300 nan 0.000 0.474 424 H N -0.522 118.362 119.070 -0.310 0.000 2.353 424 H HA -0.114 4.483 4.556 0.068 0.000 0.300 424 H C 2.385 177.574 175.328 -0.232 0.000 1.090 424 H CA 0.699 56.508 56.048 -0.399 0.000 1.327 424 H CB -0.318 29.292 29.762 -0.253 0.000 1.383 424 H HN 0.419 nan 8.280 nan 0.000 0.508 425 A N 0.162 122.969 122.820 -0.022 0.000 1.902 425 A HA -0.216 4.146 4.320 0.069 0.000 0.217 425 A C 2.471 180.003 177.584 -0.087 0.000 1.181 425 A CA 1.836 53.856 52.037 -0.028 0.000 0.623 425 A CB -0.725 18.269 19.000 -0.011 0.000 0.818 425 A HN 0.376 nan 8.150 nan 0.000 0.443 426 S N -0.793 114.822 115.700 -0.142 0.000 2.371 426 S HA -0.097 4.415 4.470 0.069 0.000 0.224 426 S C 1.913 176.389 174.600 -0.206 0.000 1.029 426 S CA 1.387 59.465 58.200 -0.203 0.000 0.978 426 S CB -0.466 62.596 63.200 -0.230 0.000 0.833 426 S HN 0.284 nan 8.310 nan 0.000 0.466 427 V N 2.114 121.856 119.914 -0.286 0.000 2.332 427 V HA -0.173 3.989 4.120 0.069 0.000 0.248 427 V C 2.653 178.693 176.094 -0.090 0.000 1.055 427 V CA 2.114 64.283 62.300 -0.219 0.000 1.038 427 V CB -0.715 30.949 31.823 -0.264 0.000 0.651 427 V HN 0.433 nan 8.190 nan 0.000 0.450 428 R N -0.478 119.989 120.500 -0.055 0.000 2.092 428 R HA -0.073 4.309 4.340 0.069 0.000 0.231 428 R C 2.519 178.795 176.300 -0.040 0.000 1.119 428 R CA 1.173 57.263 56.100 -0.017 0.000 0.970 428 R CB -0.306 30.002 30.300 0.014 0.000 0.864 428 R HN 0.463 nan 8.270 nan 0.000 0.440 429 R N 0.310 120.772 120.500 -0.065 0.000 2.152 429 R HA -0.071 4.311 4.340 0.069 0.000 0.232 429 R C 1.764 178.023 176.300 -0.068 0.000 1.117 429 R CA 0.998 57.058 56.100 -0.068 0.000 0.981 429 R CB -0.113 30.132 30.300 -0.092 0.000 0.870 429 R HN 0.234 nan 8.270 nan 0.000 0.451 430 L N 0.049 121.225 121.223 -0.078 0.000 2.592 430 L HA 0.050 4.432 4.340 0.069 0.000 0.227 430 L C 0.611 177.449 176.870 -0.055 0.000 1.127 430 L CA 0.434 55.231 54.840 -0.073 0.000 0.884 430 L CB 0.444 42.448 42.059 -0.091 0.000 1.065 430 L HN 0.119 nan 8.230 nan 0.000 0.457 431 T N -3.039 111.488 114.554 -0.045 0.000 3.630 431 T HA 0.366 4.757 4.350 0.069 0.000 0.238 431 T C -2.609 172.074 174.700 -0.029 0.000 1.195 431 T CA -1.668 60.412 62.100 -0.035 0.000 1.433 431 T CB 0.181 69.032 68.868 -0.029 0.000 0.940 431 T HN -0.221 nan 8.240 nan 0.000 0.641 432 P HA 0.243 nan 4.420 nan 0.000 0.267 432 P C 0.645 177.932 177.300 -0.022 0.000 1.200 432 P CA 0.648 63.734 63.100 -0.024 0.000 0.772 432 P CB 0.421 32.107 31.700 -0.023 0.000 0.855 433 S N -1.605 114.084 115.700 -0.020 0.000 3.228 433 S HA -0.140 4.372 4.470 0.069 0.000 0.282 433 S C 0.146 174.733 174.600 -0.022 0.000 1.286 433 S CA 0.922 59.111 58.200 -0.019 0.000 1.066 433 S CB -1.848 61.342 63.200 -0.018 0.000 1.277 433 S HN 0.630 nan 8.310 nan 0.000 0.661 434 C N 1.687 120.972 119.300 -0.025 0.000 2.507 434 C HA 0.612 5.113 4.460 0.069 0.000 0.319 434 C C 0.261 175.231 174.990 -0.033 0.000 1.208 434 C CA -0.831 58.167 59.018 -0.032 0.000 1.619 434 C CB 1.522 29.239 27.740 -0.038 0.000 2.230 434 C HN 0.485 nan 8.230 nan 0.000 0.492 435 E N 2.110 122.285 120.200 -0.042 0.000 2.102 435 E HA 0.487 4.878 4.350 0.069 0.000 0.263 435 E C -1.087 175.464 176.600 -0.081 0.000 0.894 435 E CA -0.005 56.368 56.400 -0.045 0.000 0.746 435 E CB 1.075 30.754 29.700 -0.035 0.000 1.129 435 E HN 0.547 nan 8.360 nan 0.000 0.416 436 I N 2.527 123.032 120.570 -0.109 0.000 2.355 436 I HA 0.208 4.419 4.170 0.069 0.000 0.288 436 I C -0.004 175.927 176.117 -0.309 0.000 0.999 436 I CA -0.465 60.682 61.300 -0.256 0.000 1.163 436 I CB 1.779 39.575 38.000 -0.339 0.000 1.316 436 I HN 0.276 nan 8.210 nan 0.000 0.454 437 T N 6.226 120.595 114.554 -0.309 0.000 2.799 437 T HA 0.502 4.893 4.350 0.069 0.000 0.286 437 T C -0.483 174.012 174.700 -0.342 0.000 0.973 437 T CA -0.170 61.809 62.100 -0.201 0.000 1.035 437 T CB 0.419 69.232 68.868 -0.092 0.000 0.932 437 T HN 0.105 nan 8.240 nan 0.000 0.469 438 F N 2.879 122.828 119.950 -0.001 0.000 2.427 438 F HA 0.594 5.162 4.527 0.068 0.000 0.346 438 F C 0.339 176.205 175.800 0.110 0.000 1.120 438 F CA -0.966 57.083 58.000 0.082 0.000 1.033 438 F CB 0.971 40.059 39.000 0.147 0.000 1.126 438 F HN 0.286 nan 8.300 nan 0.000 0.462 439 I N 2.557 123.276 120.570 0.248 0.000 2.545 439 I HA 0.271 4.482 4.170 0.069 0.000 0.292 439 I C -0.543 175.688 176.117 0.191 0.000 1.040 439 I CA -0.816 60.598 61.300 0.189 0.000 1.068 439 I CB 2.153 40.218 38.000 0.107 0.000 1.251 439 I HN 0.549 nan 8.210 nan 0.000 0.424 440 E N 3.928 124.250 120.200 0.202 0.000 2.259 440 E HA 0.225 4.616 4.350 0.069 0.000 0.281 440 E C -0.306 176.358 176.600 0.108 0.000 1.027 440 E CA -0.412 56.091 56.400 0.172 0.000 0.838 440 E CB 1.279 31.109 29.700 0.217 0.000 1.066 440 E HN 0.627 nan 8.360 nan 0.000 0.401 441 S N 2.754 118.497 115.700 0.073 0.000 2.585 441 S HA 0.108 4.620 4.470 0.069 0.000 0.273 441 S C 0.046 174.679 174.600 0.054 0.000 1.339 441 S CA -0.767 57.468 58.200 0.060 0.000 1.028 441 S CB 1.411 64.635 63.200 0.040 0.000 0.906 441 S HN 0.542 nan 8.310 nan 0.000 0.528 442 E N 1.079 121.310 120.200 0.052 0.000 2.155 442 E HA 0.096 4.488 4.350 0.069 0.000 0.264 442 E C -0.646 175.971 176.600 0.028 0.000 0.886 442 E CA -0.285 56.137 56.400 0.037 0.000 0.752 442 E CB 0.457 30.182 29.700 0.041 0.000 1.133 442 E HN 0.719 nan 8.360 nan 0.000 0.414 443 E N 2.456 122.660 120.200 0.006 0.000 2.328 443 E HA -0.231 4.161 4.350 0.069 0.000 0.233 443 E C 0.804 177.412 176.600 0.013 0.000 1.219 443 E CA 0.880 57.277 56.400 -0.005 0.000 0.717 443 E CB -1.751 27.940 29.700 -0.014 0.000 1.210 443 E HN 0.858 nan 8.360 nan 0.000 0.381 444 G N 0.874 109.684 108.800 0.017 0.000 2.440 444 G HA2 -0.332 3.670 3.960 0.069 0.000 0.218 444 G HA3 -0.332 3.670 3.960 0.069 0.000 0.218 444 G C 1.589 176.501 174.900 0.019 0.000 1.154 444 G CA 1.443 46.558 45.100 0.026 0.000 0.767 444 G HN 0.532 nan 8.290 nan 0.000 0.552 445 S N 0.793 116.497 115.700 0.006 0.000 2.348 445 S HA 0.002 4.514 4.470 0.069 0.000 0.221 445 S C 2.504 177.116 174.600 0.020 0.000 1.033 445 S CA 1.713 59.918 58.200 0.010 0.000 1.010 445 S CB -1.103 62.099 63.200 0.002 0.000 0.891 445 S HN 0.469 nan 8.310 nan 0.000 0.442 446 G N 1.677 110.483 108.800 0.011 0.000 2.402 446 G HA2 -0.085 3.916 3.960 0.069 0.000 0.216 446 G HA3 -0.085 3.916 3.960 0.069 0.000 0.216 446 G C 1.735 176.650 174.900 0.024 0.000 1.162 446 G CA 0.433 45.541 45.100 0.013 0.000 0.777 446 G HN 0.517 nan 8.290 nan 0.000 0.539 447 R N 0.027 120.543 120.500 0.028 0.000 2.073 447 R HA 0.029 4.411 4.340 0.069 0.000 0.229 447 R C 2.933 179.245 176.300 0.020 0.000 1.120 447 R CA 0.863 56.981 56.100 0.030 0.000 0.967 447 R CB -0.570 29.762 30.300 0.053 0.000 0.862 447 R HN 0.343 nan 8.270 nan 0.000 0.436 448 G N 1.076 109.899 108.800 0.038 0.000 2.446 448 G HA2 -0.297 3.705 3.960 0.069 0.000 0.217 448 G HA3 -0.297 3.705 3.960 0.069 0.000 0.217 448 G C 1.576 176.481 174.900 0.008 0.000 1.168 448 G CA 0.909 46.032 45.100 0.038 0.000 0.771 448 G HN 0.402 nan 8.290 nan 0.000 0.551 449 A N 1.199 124.029 122.820 0.017 0.000 1.908 449 A HA 0.215 4.576 4.320 0.069 0.000 0.218 449 A C 2.838 180.406 177.584 -0.026 0.000 1.181 449 A CA 2.407 54.460 52.037 0.027 0.000 0.627 449 A CB -0.855 18.193 19.000 0.080 0.000 0.818 449 A HN 0.857 nan 8.150 nan 0.000 0.445 450 A N -0.390 122.396 122.820 -0.058 0.000 1.902 450 A HA -0.058 4.303 4.320 0.069 0.000 0.217 450 A C 2.179 179.496 177.584 -0.444 0.000 1.181 450 A CA 1.579 53.487 52.037 -0.215 0.000 0.623 450 A CB -0.595 18.335 19.000 -0.115 0.000 0.818 450 A HN 0.476 nan 8.150 nan 0.000 0.443 451 L N -0.689 120.384 121.223 -0.251 0.000 2.056 451 L HA -0.140 4.241 4.340 0.069 0.000 0.207 451 L C 2.518 179.280 176.870 -0.180 0.000 1.078 451 L CA 0.950 55.652 54.840 -0.229 0.000 0.749 451 L CB -0.465 41.575 42.059 -0.032 0.000 0.901 451 L HN 0.242 nan 8.230 nan 0.000 0.433 452 V N -1.133 118.713 119.914 -0.113 0.000 2.343 452 V HA -0.263 3.898 4.120 0.069 0.000 0.247 452 V C 2.550 178.580 176.094 -0.107 0.000 1.051 452 V CA 1.989 64.238 62.300 -0.085 0.000 1.036 452 V CB -0.435 31.362 31.823 -0.044 0.000 0.654 452 V HN 0.370 nan 8.190 nan 0.000 0.451 453 S N 0.346 115.961 115.700 -0.141 0.000 2.383 453 S HA -0.178 4.333 4.470 0.069 0.000 0.229 453 S C 2.156 176.659 174.600 -0.161 0.000 1.030 453 S CA 1.417 59.564 58.200 -0.087 0.000 1.002 453 S CB -0.470 62.730 63.200 -0.000 0.000 0.829 453 S HN 0.661 nan 8.310 nan 0.000 0.467 454 A N 0.627 123.125 122.820 -0.537 0.000 2.067 454 A HA 0.034 4.395 4.320 0.069 0.000 0.219 454 A C 2.178 179.692 177.584 -0.117 0.000 1.158 454 A CA 1.070 52.822 52.037 -0.474 0.000 0.661 454 A CB -0.410 18.141 19.000 -0.748 0.000 0.801 454 A HN 0.374 nan 8.150 nan 0.000 0.452 455 V N -0.781 119.067 119.914 -0.109 0.000 2.500 455 V HA -0.045 4.117 4.120 0.069 0.000 0.243 455 V C 2.957 179.045 176.094 -0.010 0.000 1.039 455 V CA 1.377 63.650 62.300 -0.045 0.000 1.053 455 V CB -1.000 30.792 31.823 -0.051 0.000 0.695 455 V HN 0.535 nan 8.190 nan 0.000 0.463 456 A N 0.701 123.517 122.820 -0.006 0.000 1.902 456 A HA -0.279 4.082 4.320 0.069 0.000 0.217 456 A C 2.315 179.926 177.584 0.046 0.000 1.181 456 A CA 2.103 54.152 52.037 0.020 0.000 0.623 456 A CB -1.177 17.840 19.000 0.028 0.000 0.818 456 A HN 0.814 nan 8.150 nan 0.000 0.443 457 C N -0.461 118.889 119.300 0.083 0.000 2.466 457 C HA 0.151 4.652 4.460 0.069 0.000 0.283 457 C C 1.158 176.191 174.990 0.072 0.000 1.472 457 C CA -0.773 58.308 59.018 0.104 0.000 1.765 457 C CB -1.397 26.457 27.740 0.190 0.000 1.724 457 C HN 0.341 nan 8.230 nan 0.000 0.560 458 K N 0.000 120.432 120.400 0.054 0.000 2.780 458 K HA 0.000 4.361 4.320 0.069 0.000 0.191 458 K CA 0.000 56.309 56.287 0.036 0.000 0.838 458 K CB 0.000 32.515 32.500 0.025 0.000 1.064 458 K HN 0.000 nan 8.250 nan 0.000 0.543