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 1kk2_1_A DATA FIRST_RESID 6 DATA SEQUENCE SRQAEVNIGM VGHVDHGKTT LTKALTGVWT DXXSEELRRG ITIKIGFADA DATA SEQUENCE EIRRCPNCGR YSTSPVCPYC GHETEFVRRV SFIDAPGHEA LMTTMLAGAS DATA SEQUENCE LMDGAILVIA ANEPCPRPQT REHLMALQII GQKNIIIAQN KIELVDKEKA DATA SEQUENCE LENYRQIKEF IEGTVAENAP IIPISALHGA NIDVLVKAIE DFIPTPKRDP DATA SEQUENCE NKPPKMLVLR SFDVNKPGXX XXXLVGGVLD GSIVQGKLKV GDEIEIRPGV DATA SEQUENCE PYEEHGRIKY EPITTEIVSL QAGGQFVEEA YPGGLVGVGT KLDPYLTKGD DATA SEQUENCE LMAGNVVGKP GKLPPVWDSL RLEVHLLERV VXXEQELKVE PIKRKEVLLL DATA SEQUENCE NVGTARTMGL VTGLGKDEIE VKLQIPVCAE PGDRVAISRQ IGSRWRLIGY DATA SEQUENCE GIIKE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.610 174.600 0.017 0.000 1.055 6 S CA 0.000 58.236 58.200 0.060 0.000 1.107 6 S CB 0.000 63.259 63.200 0.099 0.000 0.593 7 R N 1.460 121.954 120.500 -0.011 0.000 2.865 7 R HA 0.244 4.607 4.340 0.038 0.000 0.370 7 R C 0.282 176.628 176.300 0.077 0.000 1.168 7 R CA -0.284 55.810 56.100 -0.010 0.000 1.058 7 R CB 0.538 30.672 30.300 -0.276 0.000 1.419 7 R HN 0.748 nan 8.270 nan 0.000 0.580 8 Q N -0.136 119.713 119.800 0.082 0.000 2.471 8 Q HA 0.453 4.816 4.340 0.038 0.000 0.223 8 Q C -0.179 175.877 176.000 0.093 0.000 1.045 8 Q CA -0.521 55.332 55.803 0.084 0.000 0.956 8 Q CB 0.648 29.444 28.738 0.096 0.000 1.249 8 Q HN 0.087 nan 8.270 nan 0.000 0.549 9 A N 0.730 123.590 122.820 0.067 0.000 2.531 9 A HA -0.020 4.323 4.320 0.038 0.000 0.236 9 A C 0.212 177.820 177.584 0.040 0.000 1.062 9 A CA 0.182 52.246 52.037 0.044 0.000 0.760 9 A CB 0.008 19.024 19.000 0.027 0.000 0.995 9 A HN 0.919 nan 8.150 nan 0.000 0.501 10 E N -0.032 120.177 120.200 0.015 0.000 2.413 10 E HA 0.203 4.576 4.350 0.038 0.000 0.203 10 E C -0.036 176.563 176.600 -0.002 0.000 0.957 10 E CA 0.707 57.109 56.400 0.005 0.000 0.950 10 E CB 0.696 30.389 29.700 -0.012 0.000 0.957 10 E HN 0.710 nan 8.360 nan 0.000 0.497 11 V N -1.095 118.807 119.914 -0.020 0.000 3.087 11 V HA 0.526 4.669 4.120 0.038 0.000 0.306 11 V C -1.320 174.751 176.094 -0.039 0.000 1.187 11 V CA -1.328 60.959 62.300 -0.023 0.000 0.999 11 V CB 2.077 33.877 31.823 -0.038 0.000 1.049 11 V HN -0.106 nan 8.190 nan 0.000 0.431 12 N N 2.298 120.991 118.700 -0.011 0.000 2.408 12 N HA 0.695 5.458 4.740 0.038 0.000 0.280 12 N C -1.025 174.458 175.510 -0.045 0.000 1.002 12 N CA -0.247 52.793 53.050 -0.017 0.000 0.907 12 N CB 2.044 40.564 38.487 0.056 0.000 1.161 12 N HN 0.800 nan 8.380 nan 0.000 0.488 13 I N 0.747 121.277 120.570 -0.067 0.000 2.355 13 I HA 0.344 4.537 4.170 0.038 0.000 0.288 13 I C 0.977 177.139 176.117 0.076 0.000 0.999 13 I CA -0.924 60.392 61.300 0.027 0.000 1.163 13 I CB 1.669 39.730 38.000 0.101 0.000 1.316 13 I HN 0.366 nan 8.210 nan 0.000 0.454 14 G N 7.334 116.146 108.800 0.021 0.000 2.390 14 G HA2 0.443 4.426 3.960 0.038 0.000 0.270 14 G HA3 0.443 4.426 3.960 0.038 0.000 0.270 14 G C -0.148 174.757 174.900 0.009 0.000 1.211 14 G CA -0.577 44.512 45.100 -0.018 0.000 0.842 14 G HN 0.360 nan 8.290 nan 0.000 0.519 15 M N 2.892 122.484 119.600 -0.013 0.000 2.061 15 M HA 0.294 4.797 4.480 0.038 0.000 0.346 15 M C 0.182 176.448 176.300 -0.057 0.000 1.112 15 M CA -0.814 54.476 55.300 -0.016 0.000 1.021 15 M CB 0.359 32.947 32.600 -0.020 0.000 1.530 15 M HN 0.386 nan 8.290 nan 0.000 0.437 16 V N 0.537 120.428 119.914 -0.037 0.000 3.113 16 V HA 1.156 5.299 4.120 0.038 0.000 0.316 16 V C 0.147 176.333 176.094 0.153 0.000 1.125 16 V CA -0.471 61.795 62.300 -0.057 0.000 1.026 16 V CB 1.682 33.426 31.823 -0.132 0.000 1.080 16 V HN 1.030 nan 8.190 nan 0.000 0.444 17 G N -0.442 108.639 108.800 0.470 0.000 2.334 17 G HA2 0.144 4.127 3.960 0.038 0.000 0.566 17 G HA3 0.144 4.127 3.960 0.038 0.000 0.566 17 G C -1.059 173.904 174.900 0.105 0.000 1.413 17 G CA -0.412 44.852 45.100 0.273 0.000 0.993 17 G HN 1.474 nan 8.290 nan 0.000 0.642 18 H N 0.054 118.920 119.070 -0.338 0.000 2.871 18 H HA 0.322 4.900 4.556 0.036 0.000 0.355 18 H C 1.018 176.128 175.328 -0.362 0.000 1.092 18 H CA 0.903 56.628 56.048 -0.539 0.000 1.420 18 H CB 1.408 30.607 29.762 -0.939 0.000 1.400 18 H HN 0.785 nan 8.280 nan 0.000 0.604 19 V N 4.448 124.117 119.914 -0.407 0.000 2.814 19 V HA -0.149 3.994 4.120 0.038 0.000 0.307 19 V C 0.305 176.492 176.094 0.155 0.000 1.089 19 V CA 1.339 63.577 62.300 -0.102 0.000 1.212 19 V CB -0.117 31.602 31.823 -0.172 0.000 0.912 19 V HN 1.169 nan 8.190 nan 0.000 0.497 20 D N 1.665 122.150 120.400 0.142 0.000 2.946 20 D HA -0.208 4.455 4.640 0.038 0.000 0.202 20 D C 0.924 177.376 176.300 0.253 0.000 1.068 20 D CA 1.811 55.920 54.000 0.181 0.000 1.011 20 D CB -1.364 39.544 40.800 0.180 0.000 1.105 20 D HN 0.940 nan 8.370 nan 0.000 0.425 21 H N -0.915 118.197 119.070 0.071 0.000 2.529 21 H HA 0.262 4.842 4.556 0.040 0.000 0.277 21 H C 1.892 177.231 175.328 0.019 0.000 0.999 21 H CA 0.805 56.877 56.048 0.039 0.000 1.256 21 H CB 0.475 30.267 29.762 0.049 0.000 1.402 21 H HN 0.348 nan 8.280 nan 0.000 0.566 22 G N 0.702 109.580 108.800 0.132 0.000 2.155 22 G HA2 -0.190 3.793 3.960 0.038 0.000 0.130 22 G HA3 -0.190 3.793 3.960 0.038 0.000 0.130 22 G C 0.938 175.856 174.900 0.030 0.000 1.027 22 G CA 0.025 45.158 45.100 0.056 0.000 0.705 22 G HN 0.248 nan 8.290 nan 0.000 0.496 23 K N -0.072 120.354 120.400 0.042 0.000 2.009 23 K HA -0.079 4.264 4.320 0.038 0.000 0.210 23 K C 2.483 179.069 176.600 -0.023 0.000 1.049 23 K CA 1.945 58.236 56.287 0.008 0.000 0.929 23 K CB -0.313 32.201 32.500 0.022 0.000 0.714 23 K HN 0.284 nan 8.250 nan 0.000 0.440 24 T N 0.730 115.280 114.554 -0.006 0.000 2.821 24 T HA -0.093 4.280 4.350 0.038 0.000 0.267 24 T C 1.931 176.619 174.700 -0.021 0.000 1.046 24 T CA 1.640 63.733 62.100 -0.012 0.000 1.139 24 T CB -0.270 68.601 68.868 0.004 0.000 0.871 24 T HN 0.279 nan 8.240 nan 0.000 0.454 25 T N 2.249 116.792 114.554 -0.017 0.000 2.821 25 T HA 0.020 4.393 4.350 0.038 0.000 0.267 25 T C 1.834 176.507 174.700 -0.045 0.000 1.046 25 T CA 0.569 62.655 62.100 -0.023 0.000 1.139 25 T CB -0.333 68.520 68.868 -0.025 0.000 0.871 25 T HN 0.103 nan 8.240 nan 0.000 0.454 26 L N 1.247 122.432 121.223 -0.064 0.000 2.093 26 L HA -0.011 4.352 4.340 0.038 0.000 0.208 26 L C 2.432 179.191 176.870 -0.185 0.000 1.085 26 L CA 1.756 56.532 54.840 -0.106 0.000 0.755 26 L CB -1.249 40.746 42.059 -0.107 0.000 0.904 26 L HN 0.150 nan 8.230 nan 0.000 0.435 27 T N -0.296 114.144 114.554 -0.190 0.000 2.684 27 T HA -0.215 4.158 4.350 0.038 0.000 0.267 27 T C 1.878 176.502 174.700 -0.128 0.000 1.036 27 T CA 1.881 63.831 62.100 -0.249 0.000 1.148 27 T CB -0.160 68.636 68.868 -0.120 0.000 0.863 27 T HN 0.341 nan 8.240 nan 0.000 0.436 28 K N 1.091 121.462 120.400 -0.048 0.000 2.097 28 K HA 0.058 4.401 4.320 0.038 0.000 0.206 28 K C 2.644 179.255 176.600 0.019 0.000 1.049 28 K CA 1.107 57.401 56.287 0.011 0.000 0.933 28 K CB -0.264 32.255 32.500 0.032 0.000 0.717 28 K HN 0.281 nan 8.250 nan 0.000 0.442 29 A N 1.180 123.990 122.820 -0.017 0.000 1.933 29 A HA -0.112 4.231 4.320 0.038 0.000 0.218 29 A C 2.050 179.634 177.584 -0.000 0.000 1.175 29 A CA 1.241 53.275 52.037 -0.005 0.000 0.628 29 A CB -0.471 18.515 19.000 -0.024 0.000 0.814 29 A HN 0.156 nan 8.150 nan 0.000 0.444 30 L N -0.484 120.705 121.223 -0.056 0.000 2.209 30 L HA -0.066 4.297 4.340 0.038 0.000 0.207 30 L C 2.654 179.591 176.870 0.112 0.000 1.094 30 L CA 1.557 56.386 54.840 -0.017 0.000 0.790 30 L CB -0.421 41.484 42.059 -0.257 0.000 0.932 30 L HN 0.596 nan 8.230 nan 0.000 0.447 31 T N -4.046 110.571 114.554 0.104 0.000 3.100 31 T HA 0.190 4.563 4.350 0.038 0.000 0.253 31 T C 1.495 176.276 174.700 0.135 0.000 1.118 31 T CA 0.470 62.670 62.100 0.166 0.000 1.058 31 T CB 0.440 69.411 68.868 0.172 0.000 0.953 31 T HN 0.423 nan 8.240 nan 0.000 0.515 32 G N 0.866 109.737 108.800 0.119 0.000 2.162 32 G HA2 -0.234 3.749 3.960 0.038 0.000 0.260 32 G HA3 -0.234 3.749 3.960 0.038 0.000 0.260 32 G C 0.067 175.084 174.900 0.194 0.000 0.976 32 G CA 0.021 45.206 45.100 0.143 0.000 0.655 32 G HN 0.688 nan 8.290 nan 0.000 0.533 33 V N 2.242 122.246 119.914 0.150 0.000 2.389 33 V HA 0.423 4.566 4.120 0.038 0.000 0.264 33 V C 1.179 177.379 176.094 0.176 0.000 1.049 33 V CA 0.447 62.819 62.300 0.120 0.000 0.932 33 V CB 0.260 32.119 31.823 0.060 0.000 1.011 33 V HN 0.578 nan 8.190 nan 0.000 0.475 34 W N 4.783 126.089 121.300 0.010 0.000 2.702 34 W HA 0.331 5.014 4.660 0.038 0.000 0.369 34 W C 0.149 176.671 176.519 0.006 0.000 0.987 34 W CA 0.315 57.663 57.345 0.004 0.000 1.702 34 W CB -0.395 29.066 29.460 0.001 0.000 1.138 34 W HN 0.591 nan 8.180 nan 0.000 0.552 35 T N -2.187 112.067 114.554 -0.500 0.000 2.604 35 T HA 0.607 4.980 4.350 0.038 0.000 0.267 35 T C 0.190 174.735 174.700 -0.258 0.000 0.923 35 T CA 0.654 62.433 62.100 -0.535 0.000 1.077 35 T CB 1.362 69.730 68.868 -0.833 0.000 1.392 35 T HN 0.547 nan 8.240 nan 0.000 0.531 40 E N -0.527 119.679 120.200 0.010 0.000 2.358 40 E HA 0.312 4.685 4.350 0.038 0.000 0.195 40 E C 1.566 178.191 176.600 0.041 0.000 1.010 40 E CA 1.807 58.220 56.400 0.022 0.000 0.856 40 E CB -1.345 28.370 29.700 0.026 0.000 0.795 40 E HN 1.444 nan 8.360 nan 0.000 0.504 41 E N -0.429 119.794 120.200 0.039 0.000 2.533 41 E HA 0.382 4.755 4.350 0.038 0.000 0.201 41 E C 1.904 178.540 176.600 0.060 0.000 1.097 41 E CA 0.860 57.289 56.400 0.049 0.000 0.887 41 E CB -1.307 28.416 29.700 0.038 0.000 0.855 41 E HN 1.125 nan 8.360 nan 0.000 0.540 42 L N -1.760 119.499 121.223 0.059 0.000 2.591 42 L HA 0.652 5.015 4.340 0.038 0.000 0.228 42 L C 2.568 179.509 176.870 0.119 0.000 1.133 42 L CA 1.371 56.257 54.840 0.077 0.000 0.880 42 L CB -1.216 40.874 42.059 0.051 0.000 1.033 42 L HN 0.637 nan 8.230 nan 0.000 0.450 43 R N -0.197 120.371 120.500 0.112 0.000 2.508 43 R HA 0.392 4.755 4.340 0.038 0.000 0.300 43 R C 1.272 177.667 176.300 0.159 0.000 0.970 43 R CA 0.196 56.385 56.100 0.149 0.000 1.102 43 R CB -0.350 30.009 30.300 0.098 0.000 1.246 43 R HN 0.743 nan 8.270 nan 0.000 0.539 44 R N 0.213 120.792 120.500 0.131 0.000 2.582 44 R HA 0.376 4.740 4.340 0.038 0.000 0.271 44 R C 0.523 176.886 176.300 0.105 0.000 1.078 44 R CA 0.440 56.614 56.100 0.123 0.000 1.127 44 R CB 0.767 31.117 30.300 0.083 0.000 1.038 44 R HN 0.313 nan 8.270 nan 0.000 0.500 45 G N 2.491 111.352 108.800 0.103 0.000 2.594 45 G HA2 0.131 4.114 3.960 0.038 0.000 0.243 45 G HA3 0.131 4.114 3.960 0.038 0.000 0.243 45 G C 0.676 175.595 174.900 0.032 0.000 1.229 45 G CA -0.633 44.507 45.100 0.067 0.000 0.843 45 G HN 0.554 nan 8.290 nan 0.000 0.578 46 I N 0.750 121.323 120.570 0.006 0.000 2.947 46 I HA -0.018 4.175 4.170 0.038 0.000 0.263 46 I C 2.953 179.061 176.117 -0.015 0.000 1.130 46 I CA 1.612 62.908 61.300 -0.005 0.000 1.448 46 I CB -1.260 36.727 38.000 -0.023 0.000 1.222 46 I HN 0.642 nan 8.210 nan 0.000 0.453 47 T N -0.293 114.246 114.554 -0.025 0.000 2.821 47 T HA 0.036 4.409 4.350 0.038 0.000 0.267 47 T C 0.920 175.599 174.700 -0.035 0.000 1.046 47 T CA 0.861 62.938 62.100 -0.038 0.000 1.139 47 T CB 0.015 68.857 68.868 -0.044 0.000 0.871 47 T HN -0.062 nan 8.240 nan 0.000 0.454 48 I N 1.460 122.019 120.570 -0.018 0.000 2.447 48 I HA 0.359 4.552 4.170 0.038 0.000 0.287 48 I C -0.284 175.832 176.117 -0.001 0.000 1.023 48 I CA -1.060 60.230 61.300 -0.016 0.000 1.083 48 I CB 2.116 40.107 38.000 -0.014 0.000 1.245 48 I HN 0.036 nan 8.210 nan 0.000 0.434 49 K N 6.422 126.818 120.400 -0.006 0.000 2.989 49 K HA 0.275 4.618 4.320 0.038 0.000 0.264 49 K C -0.034 176.563 176.600 -0.006 0.000 1.228 49 K CA 0.109 56.398 56.287 0.004 0.000 1.186 49 K CB -0.166 32.337 32.500 0.003 0.000 1.409 49 K HN 0.546 nan 8.250 nan 0.000 0.271 50 I N -0.577 119.994 120.570 0.002 0.000 2.437 50 I HA 0.405 4.598 4.170 0.038 0.000 0.298 50 I C -0.149 175.973 176.117 0.009 0.000 0.984 50 I CA -0.452 60.824 61.300 -0.039 0.000 1.214 50 I CB 1.375 39.340 38.000 -0.058 0.000 1.365 50 I HN 0.259 nan 8.210 nan 0.000 0.469 51 G N 6.050 114.806 108.800 -0.073 0.000 2.524 51 G HA2 0.632 4.615 3.960 0.038 0.000 0.310 51 G HA3 0.632 4.615 3.960 0.038 0.000 0.310 51 G C -1.719 173.131 174.900 -0.084 0.000 1.279 51 G CA -0.417 44.707 45.100 0.041 0.000 0.974 51 G HN 0.434 nan 8.290 nan 0.000 0.484 52 F N 0.619 120.595 119.950 0.042 0.000 2.469 52 F HA 0.718 5.269 4.527 0.040 0.000 0.332 52 F C 0.482 176.319 175.800 0.062 0.000 1.103 52 F CA -0.881 57.147 58.000 0.047 0.000 0.979 52 F CB 2.759 41.774 39.000 0.026 0.000 1.137 52 F HN 0.613 nan 8.300 nan 0.000 0.463 53 A N 2.692 125.654 122.820 0.237 0.000 2.457 53 A HA 0.581 4.924 4.320 0.038 0.000 0.283 53 A C -1.232 176.481 177.584 0.215 0.000 1.166 53 A CA -0.807 51.357 52.037 0.212 0.000 0.740 53 A CB 0.379 19.504 19.000 0.208 0.000 1.181 53 A HN 0.595 nan 8.150 nan 0.000 0.446 54 D N 1.254 121.746 120.400 0.154 0.000 2.344 54 D HA 0.665 5.328 4.640 0.038 0.000 0.244 54 D C 0.245 176.631 176.300 0.143 0.000 1.134 54 D CA 0.774 54.834 54.000 0.100 0.000 0.930 54 D CB 1.582 42.430 40.800 0.079 0.000 1.175 54 D HN 0.858 nan 8.370 nan 0.000 0.437 55 A N 0.981 123.864 122.820 0.105 0.000 2.547 55 A HA 0.416 4.759 4.320 0.038 0.000 0.297 55 A C -0.998 176.657 177.584 0.118 0.000 1.056 55 A CA -0.760 51.378 52.037 0.169 0.000 0.688 55 A CB 1.207 20.407 19.000 0.334 0.000 1.282 55 A HN 0.444 nan 8.150 nan 0.000 0.400 56 E N 1.843 122.129 120.200 0.143 0.000 2.115 56 E HA 0.383 4.756 4.350 0.038 0.000 0.282 56 E C -0.810 175.828 176.600 0.063 0.000 0.987 56 E CA -0.252 56.228 56.400 0.134 0.000 0.797 56 E CB 1.417 31.272 29.700 0.259 0.000 1.086 56 E HN 0.557 nan 8.360 nan 0.000 0.397 57 I N 4.284 124.829 120.570 -0.042 0.000 2.416 57 I HA 0.187 4.380 4.170 0.038 0.000 0.288 57 I C 0.405 176.480 176.117 -0.070 0.000 1.051 57 I CA 0.121 61.419 61.300 -0.004 0.000 1.375 57 I CB 0.419 38.413 38.000 -0.010 0.000 1.407 57 I HN 0.332 nan 8.210 nan 0.000 0.516 58 R N 5.495 126.023 120.500 0.046 0.000 2.837 58 R HA 0.668 5.031 4.340 0.038 0.000 0.271 58 R C -0.842 175.450 176.300 -0.014 0.000 0.993 58 R CA -1.060 55.044 56.100 0.007 0.000 0.931 58 R CB 2.536 32.867 30.300 0.051 0.000 1.206 58 R HN 0.507 nan 8.270 nan 0.000 0.474 59 R N 0.685 121.097 120.500 -0.147 0.000 2.621 59 R HA 0.351 4.714 4.340 0.038 0.000 0.292 59 R C -1.169 175.014 176.300 -0.195 0.000 0.969 59 R CA -0.543 55.326 56.100 -0.385 0.000 0.887 59 R CB 1.837 31.709 30.300 -0.712 0.000 1.180 59 R HN 0.700 nan 8.270 nan 0.000 0.450 60 C N 7.046 126.248 119.300 -0.163 0.000 2.464 60 C HA 0.356 4.840 4.460 0.038 0.000 0.370 60 C C -1.325 173.607 174.990 -0.096 0.000 1.267 60 C CA -2.089 56.889 59.018 -0.067 0.000 1.781 60 C CB 0.524 28.259 27.740 -0.009 0.000 2.431 60 C HN 0.722 nan 8.230 nan 0.000 0.556 61 P HA -0.120 nan 4.420 nan 0.000 0.218 61 P C 1.206 178.461 177.300 -0.074 0.000 1.148 61 P CA 1.459 64.526 63.100 -0.055 0.000 0.822 61 P CB -0.007 31.686 31.700 -0.011 0.000 0.784 62 N N -0.881 117.754 118.700 -0.108 0.000 2.093 62 N HA -0.118 4.645 4.740 0.038 0.000 0.191 62 N C 1.567 176.996 175.510 -0.135 0.000 1.062 62 N CA 1.645 54.588 53.050 -0.178 0.000 0.854 62 N CB -0.283 37.949 38.487 -0.426 0.000 1.043 62 N HN 0.150 nan 8.380 nan 0.000 0.438 63 C N -0.553 118.674 119.300 -0.122 0.000 2.500 63 C HA 0.449 4.932 4.460 0.038 0.000 0.273 63 C C 1.673 176.618 174.990 -0.075 0.000 1.428 63 C CA 0.051 59.020 59.018 -0.081 0.000 1.766 63 C CB -0.861 26.851 27.740 -0.047 0.000 1.817 63 C HN 0.678 nan 8.230 nan 0.000 0.543 64 G N 0.838 109.582 108.800 -0.093 0.000 2.189 64 G HA2 -0.265 3.718 3.960 0.038 0.000 0.267 64 G HA3 -0.265 3.718 3.960 0.038 0.000 0.267 64 G C 0.134 174.950 174.900 -0.140 0.000 0.975 64 G CA 0.368 45.396 45.100 -0.120 0.000 0.644 64 G HN 0.771 nan 8.290 nan 0.000 0.537 65 R N -0.697 119.748 120.500 -0.093 0.000 2.459 65 R HA 0.566 4.929 4.340 0.038 0.000 0.281 65 R C -0.221 176.077 176.300 -0.004 0.000 1.050 65 R CA -0.540 55.542 56.100 -0.030 0.000 1.055 65 R CB 0.548 30.760 30.300 -0.146 0.000 1.045 65 R HN 0.239 nan 8.270 nan 0.000 0.495 66 Y N 0.200 120.529 120.300 0.050 0.000 2.354 66 Y HA 0.350 4.924 4.550 0.040 0.000 0.322 66 Y C 0.874 176.870 175.900 0.159 0.000 1.253 66 Y CA -0.033 58.117 58.100 0.084 0.000 1.272 66 Y CB 1.676 40.168 38.460 0.053 0.000 1.255 66 Y HN 0.762 nan 8.280 nan 0.000 0.500 67 S N -1.544 114.331 115.700 0.292 0.000 2.703 67 S HA 0.411 4.904 4.470 0.038 0.000 0.273 67 S C -0.402 174.301 174.600 0.172 0.000 1.178 67 S CA -0.371 57.968 58.200 0.231 0.000 0.838 67 S CB 1.180 64.496 63.200 0.193 0.000 1.178 67 S HN 0.668 nan 8.310 nan 0.000 0.494 68 T N -1.413 113.225 114.554 0.139 0.000 3.293 68 T HA 0.546 4.919 4.350 0.038 0.000 0.276 68 T C -0.207 174.560 174.700 0.112 0.000 1.003 68 T CA -0.308 61.871 62.100 0.132 0.000 0.916 68 T CB -0.423 68.538 68.868 0.155 0.000 1.134 68 T HN 0.534 nan 8.240 nan 0.000 0.530 69 S N 2.192 117.947 115.700 0.092 0.000 2.536 69 S HA 0.513 5.006 4.470 0.038 0.000 0.298 69 S C -2.268 172.378 174.600 0.076 0.000 1.083 69 S CA -1.278 56.967 58.200 0.074 0.000 0.995 69 S CB 2.232 65.456 63.200 0.038 0.000 1.058 69 S HN -0.036 nan 8.310 nan 0.000 0.488 70 P HA 0.066 nan 4.420 nan 0.000 0.229 70 P C -0.444 176.892 177.300 0.059 0.000 1.160 70 P CA 0.622 63.768 63.100 0.077 0.000 0.777 70 P CB 0.195 31.938 31.700 0.073 0.000 0.814 71 V N 0.208 120.149 119.914 0.045 0.000 2.378 71 V HA 0.158 4.301 4.120 0.038 0.000 0.288 71 V C 0.258 176.366 176.094 0.022 0.000 1.016 71 V CA -1.194 61.126 62.300 0.033 0.000 0.840 71 V CB 1.208 33.040 31.823 0.015 0.000 0.994 71 V HN 0.048 nan 8.190 nan 0.000 0.431 72 C N 8.720 128.048 119.300 0.046 0.000 2.601 72 C HA 0.173 4.656 4.460 0.038 0.000 0.405 72 C C -0.436 174.517 174.990 -0.062 0.000 1.441 72 C CA -0.738 58.304 59.018 0.040 0.000 1.555 72 C CB 0.066 27.872 27.740 0.110 0.000 2.450 72 C HN 0.813 nan 8.230 nan 0.000 0.614 73 P HA -0.045 nan 4.420 nan 0.000 0.225 73 P C 0.223 177.202 177.300 -0.536 0.000 1.148 73 P CA 1.548 64.372 63.100 -0.460 0.000 0.779 73 P CB -0.047 31.237 31.700 -0.692 0.000 0.780 74 Y N -1.472 118.844 120.300 0.028 0.000 2.441 74 Y HA 0.027 4.600 4.550 0.038 0.000 0.288 74 Y C 2.411 178.325 175.900 0.023 0.000 1.118 74 Y CA 0.612 58.724 58.100 0.021 0.000 1.215 74 Y CB -0.783 37.686 38.460 0.015 0.000 1.118 74 Y HN 0.111 nan 8.280 nan 0.000 0.547 75 C N -3.228 116.165 119.300 0.155 0.000 3.545 75 C HA 0.803 5.286 4.460 0.038 0.000 0.368 75 C C 1.960 177.046 174.990 0.160 0.000 1.400 75 C CA 0.174 59.271 59.018 0.131 0.000 1.848 75 C CB 0.645 28.433 27.740 0.081 0.000 2.576 75 C HN 0.701 nan 8.230 nan 0.000 0.683 76 G N 0.321 109.196 108.800 0.125 0.000 2.254 76 G HA2 -0.152 3.831 3.960 0.038 0.000 0.225 76 G HA3 -0.152 3.831 3.960 0.038 0.000 0.225 76 G C 0.048 175.016 174.900 0.114 0.000 1.003 76 G CA 0.355 45.510 45.100 0.092 0.000 0.622 76 G HN 0.790 nan 8.290 nan 0.000 0.507 77 H N 2.081 121.161 119.070 0.016 0.000 2.801 77 H HA 0.280 4.859 4.556 0.038 0.000 0.377 77 H C 0.866 176.204 175.328 0.016 0.000 1.304 77 H CA 0.784 56.841 56.048 0.015 0.000 1.451 77 H CB 0.446 30.218 29.762 0.017 0.000 1.474 77 H HN 0.709 nan 8.280 nan 0.000 0.620 78 E N 0.873 121.144 120.200 0.117 0.000 2.259 78 E HA 0.160 4.533 4.350 0.038 0.000 0.281 78 E C -0.418 176.234 176.600 0.087 0.000 1.027 78 E CA -0.819 55.627 56.400 0.077 0.000 0.838 78 E CB 0.893 30.620 29.700 0.045 0.000 1.066 78 E HN 0.534 nan 8.360 nan 0.000 0.401 79 T N 0.943 115.541 114.554 0.073 0.000 2.902 79 T HA 0.280 4.654 4.350 0.038 0.000 0.280 79 T C 0.031 174.769 174.700 0.064 0.000 0.992 79 T CA -0.916 61.218 62.100 0.056 0.000 1.015 79 T CB 1.189 70.087 68.868 0.050 0.000 1.044 79 T HN 0.567 nan 8.240 nan 0.000 0.520 80 E N 0.203 120.428 120.200 0.043 0.000 2.231 80 E HA 0.378 4.751 4.350 0.038 0.000 0.277 80 E C -0.988 175.675 176.600 0.105 0.000 0.999 80 E CA -0.756 55.689 56.400 0.075 0.000 0.827 80 E CB 1.199 30.923 29.700 0.039 0.000 1.101 80 E HN 0.586 nan 8.360 nan 0.000 0.393 81 F N 2.893 122.856 119.950 0.022 0.000 2.538 81 F HA 0.027 4.577 4.527 0.039 0.000 0.371 81 F C 0.393 176.216 175.800 0.037 0.000 1.087 81 F CA 0.225 58.244 58.000 0.033 0.000 1.250 81 F CB 0.576 39.593 39.000 0.028 0.000 1.110 81 F HN 0.219 nan 8.300 nan 0.000 0.570 82 V N 4.994 124.480 119.914 -0.713 0.000 2.996 82 V HA 0.316 4.459 4.120 0.038 0.000 0.235 82 V C 0.072 175.773 176.094 -0.654 0.000 1.205 82 V CA 0.213 62.249 62.300 -0.440 0.000 1.225 82 V CB 0.219 31.951 31.823 -0.152 0.000 0.995 82 V HN 0.770 nan 8.190 nan 0.000 0.484 83 R N 0.062 119.978 120.500 -0.972 0.000 2.728 83 R HA 0.383 4.746 4.340 0.038 0.000 0.259 83 R C -1.399 174.674 176.300 -0.378 0.000 1.057 83 R CA -0.636 55.133 56.100 -0.552 0.000 0.908 83 R CB 1.555 31.729 30.300 -0.210 0.000 1.259 83 R HN 0.200 nan 8.270 nan 0.000 0.472 84 R N 2.780 123.267 120.500 -0.022 0.000 2.407 84 R HA 0.591 4.954 4.340 0.038 0.000 0.303 84 R C -0.631 175.657 176.300 -0.019 0.000 0.981 84 R CA -0.527 55.616 56.100 0.072 0.000 0.905 84 R CB 1.534 31.972 30.300 0.230 0.000 1.099 84 R HN 0.451 nan 8.270 nan 0.000 0.459 85 V N -0.589 119.270 119.914 -0.092 0.000 3.141 85 V HA 0.731 4.874 4.120 0.038 0.000 0.312 85 V C -0.920 175.002 176.094 -0.286 0.000 1.157 85 V CA -0.806 61.366 62.300 -0.214 0.000 1.041 85 V CB 1.988 33.597 31.823 -0.356 0.000 1.071 85 V HN 0.687 nan 8.190 nan 0.000 0.441 86 S N 0.417 115.913 115.700 -0.339 0.000 2.557 86 S HA 0.804 5.297 4.470 0.038 0.000 0.291 86 S C -1.358 173.024 174.600 -0.363 0.000 1.116 86 S CA -0.438 57.627 58.200 -0.225 0.000 0.992 86 S CB 0.874 64.125 63.200 0.086 0.000 1.028 86 S HN 0.588 nan 8.310 nan 0.000 0.484 87 F N 3.911 123.884 119.950 0.038 0.000 2.420 87 F HA 0.559 5.108 4.527 0.037 0.000 0.342 87 F C 0.313 176.046 175.800 -0.112 0.000 1.113 87 F CA -0.783 57.202 58.000 -0.026 0.000 1.059 87 F CB 1.207 40.203 39.000 -0.007 0.000 1.128 87 F HN 0.357 nan 8.300 nan 0.000 0.475 88 I N 2.802 123.363 120.570 -0.015 0.000 2.307 88 I HA 0.214 4.407 4.170 0.038 0.000 0.289 88 I C -1.003 175.054 176.117 -0.101 0.000 1.021 88 I CA -0.250 60.919 61.300 -0.220 0.000 1.224 88 I CB 1.144 38.931 38.000 -0.355 0.000 1.376 88 I HN 0.523 nan 8.210 nan 0.000 0.470 89 D N 5.992 126.343 120.400 -0.082 0.000 2.593 89 D HA 0.682 5.345 4.640 0.038 0.000 0.251 89 D C -0.987 175.283 176.300 -0.051 0.000 1.140 89 D CA -0.209 53.763 54.000 -0.047 0.000 0.855 89 D CB 1.780 42.573 40.800 -0.012 0.000 1.267 89 D HN 0.585 nan 8.370 nan 0.000 0.532 90 A N 4.170 126.959 122.820 -0.051 0.000 2.356 90 A HA 0.669 5.012 4.320 0.038 0.000 0.323 90 A C -1.694 175.884 177.584 -0.010 0.000 1.119 90 A CA -1.256 50.760 52.037 -0.036 0.000 0.790 90 A CB 1.056 20.023 19.000 -0.054 0.000 1.273 90 A HN 0.552 nan 8.150 nan 0.000 0.452 91 P HA -0.056 nan 4.420 nan 0.000 0.213 91 P C 0.819 178.133 177.300 0.023 0.000 1.176 91 P CA 1.982 65.090 63.100 0.014 0.000 0.919 91 P CB 0.097 31.806 31.700 0.015 0.000 0.791 92 G N -3.885 104.932 108.800 0.029 0.000 2.600 92 G HA2 0.283 4.267 3.960 0.038 0.000 0.303 92 G HA3 0.283 4.267 3.960 0.038 0.000 0.303 92 G C 0.016 174.972 174.900 0.094 0.000 1.253 92 G CA -0.178 44.954 45.100 0.054 0.000 0.974 92 G HN 0.071 nan 8.290 nan 0.000 0.483 93 H N -0.087 118.990 119.070 0.011 0.000 2.265 93 H HA -0.156 4.420 4.556 0.033 0.000 0.293 93 H C 2.273 177.645 175.328 0.074 0.000 1.089 93 H CA 2.614 58.702 56.048 0.066 0.000 1.244 93 H CB 0.283 30.024 29.762 -0.035 0.000 1.355 93 H HN 0.479 nan 8.280 nan 0.000 0.485 94 E N 0.161 120.349 120.200 -0.020 0.000 2.049 94 E HA -0.213 4.160 4.350 0.038 0.000 0.198 94 E C 2.463 179.020 176.600 -0.070 0.000 1.007 94 E CA 1.174 57.527 56.400 -0.079 0.000 0.809 94 E CB -0.778 28.929 29.700 0.012 0.000 0.749 94 E HN 0.619 nan 8.360 nan 0.000 0.450 95 A N 1.123 123.925 122.820 -0.030 0.000 1.940 95 A HA -0.190 4.153 4.320 0.038 0.000 0.219 95 A C 2.247 179.790 177.584 -0.068 0.000 1.176 95 A CA 1.409 53.425 52.037 -0.036 0.000 0.631 95 A CB -0.583 18.407 19.000 -0.017 0.000 0.814 95 A HN 0.223 nan 8.150 nan 0.000 0.446 96 L N -0.929 120.245 121.223 -0.082 0.000 2.027 96 L HA -0.118 4.245 4.340 0.038 0.000 0.206 96 L C 2.476 179.249 176.870 -0.161 0.000 1.074 96 L CA 1.907 56.666 54.840 -0.135 0.000 0.745 96 L CB -0.523 41.437 42.059 -0.164 0.000 0.898 96 L HN 0.308 nan 8.230 nan 0.000 0.433 97 M N -1.106 118.394 119.600 -0.168 0.000 2.080 97 M HA -0.187 4.316 4.480 0.038 0.000 0.260 97 M C 2.163 178.401 176.300 -0.103 0.000 1.068 97 M CA 2.150 57.363 55.300 -0.144 0.000 1.109 97 M CB -1.601 30.876 32.600 -0.205 0.000 1.342 97 M HN 0.300 nan 8.290 nan 0.000 0.405 98 T N 0.176 114.675 114.554 -0.090 0.000 2.746 98 T HA -0.113 4.260 4.350 0.038 0.000 0.267 98 T C 1.803 176.461 174.700 -0.071 0.000 1.039 98 T CA 1.935 63.995 62.100 -0.066 0.000 1.142 98 T CB -0.479 68.355 68.868 -0.056 0.000 0.866 98 T HN 0.412 nan 8.240 nan 0.000 0.444 99 T N 2.369 116.874 114.554 -0.081 0.000 2.746 99 T HA -0.008 4.365 4.350 0.038 0.000 0.267 99 T C 2.074 176.722 174.700 -0.086 0.000 1.039 99 T CA 1.144 63.196 62.100 -0.080 0.000 1.142 99 T CB -0.345 68.467 68.868 -0.093 0.000 0.866 99 T HN 0.332 nan 8.240 nan 0.000 0.444 100 M N 0.420 119.958 119.600 -0.103 0.000 2.099 100 M HA 0.035 4.538 4.480 0.038 0.000 0.262 100 M C 2.271 178.503 176.300 -0.112 0.000 1.067 100 M CA 1.502 56.738 55.300 -0.106 0.000 1.124 100 M CB -0.570 31.960 32.600 -0.117 0.000 1.353 100 M HN 0.189 nan 8.290 nan 0.000 0.410 101 L N -0.395 120.760 121.223 -0.113 0.000 2.093 101 L HA -0.120 4.243 4.340 0.038 0.000 0.208 101 L C 2.765 179.575 176.870 -0.100 0.000 1.085 101 L CA 1.062 55.820 54.840 -0.136 0.000 0.755 101 L CB -0.820 41.182 42.059 -0.094 0.000 0.904 101 L HN 0.287 nan 8.230 nan 0.000 0.435 102 A N -0.341 122.437 122.820 -0.070 0.000 1.930 102 A HA 0.121 4.464 4.320 0.038 0.000 0.215 102 A C 1.538 179.093 177.584 -0.049 0.000 1.176 102 A CA 1.266 53.270 52.037 -0.054 0.000 0.632 102 A CB -0.361 18.609 19.000 -0.050 0.000 0.819 102 A HN 0.387 nan 8.150 nan 0.000 0.445 103 G N -1.416 107.353 108.800 -0.050 0.000 4.713 103 G HA2 0.479 4.462 3.960 0.038 0.000 0.318 103 G HA3 0.479 4.462 3.960 0.038 0.000 0.318 103 G C 0.625 175.501 174.900 -0.040 0.000 1.435 103 G CA 0.599 45.679 45.100 -0.034 0.000 0.965 103 G HN 0.510 nan 8.290 nan 0.000 0.542 104 A N 0.925 123.712 122.820 -0.055 0.000 2.019 104 A HA -0.015 4.328 4.320 0.038 0.000 0.219 104 A C 2.569 180.134 177.584 -0.032 0.000 1.164 104 A CA 2.064 54.066 52.037 -0.058 0.000 0.644 104 A CB -0.239 18.715 19.000 -0.076 0.000 0.805 104 A HN 1.166 nan 8.150 nan 0.000 0.449 105 S N -0.323 115.366 115.700 -0.018 0.000 2.537 105 S HA 0.023 4.517 4.470 0.038 0.000 0.240 105 S C 1.428 176.039 174.600 0.019 0.000 0.981 105 S CA 1.089 59.289 58.200 0.000 0.000 0.948 105 S CB -0.541 62.663 63.200 0.006 0.000 0.759 105 S HN 0.492 nan 8.310 nan 0.000 0.531 106 L N -0.481 120.753 121.223 0.019 0.000 2.509 106 L HA 0.377 4.740 4.340 0.038 0.000 0.222 106 L C 0.859 177.747 176.870 0.030 0.000 1.123 106 L CA 0.321 55.193 54.840 0.052 0.000 0.856 106 L CB -0.175 41.918 42.059 0.057 0.000 0.985 106 L HN 0.331 nan 8.230 nan 0.000 0.456 107 M N -0.373 119.225 119.600 -0.003 0.000 2.383 107 M HA 0.201 4.704 4.480 0.038 0.000 0.325 107 M C -0.152 176.143 176.300 -0.008 0.000 1.092 107 M CA -0.255 55.036 55.300 -0.015 0.000 0.961 107 M CB 2.214 34.791 32.600 -0.038 0.000 1.672 107 M HN -0.080 nan 8.290 nan 0.000 0.438 108 D N 1.458 121.856 120.400 -0.004 0.000 2.417 108 D HA 0.293 4.956 4.640 0.038 0.000 0.207 108 D C 0.572 176.873 176.300 0.001 0.000 1.075 108 D CA 0.410 54.409 54.000 -0.001 0.000 0.851 108 D CB 1.395 42.195 40.800 -0.001 0.000 0.976 108 D HN 0.827 nan 8.370 nan 0.000 0.505 109 G N -0.017 108.784 108.800 0.001 0.000 2.430 109 G HA2 0.573 4.556 3.960 0.038 0.000 0.300 109 G HA3 0.573 4.556 3.960 0.038 0.000 0.300 109 G C -1.926 172.982 174.900 0.015 0.000 1.330 109 G CA -0.096 45.013 45.100 0.014 0.000 0.813 109 G HN 0.173 nan 8.290 nan 0.000 0.487 110 A N -0.775 122.059 122.820 0.024 0.000 2.594 110 A HA 0.787 5.130 4.320 0.038 0.000 0.295 110 A C -1.426 176.177 177.584 0.032 0.000 1.071 110 A CA -0.530 51.521 52.037 0.023 0.000 0.685 110 A CB 1.268 20.265 19.000 -0.006 0.000 1.285 110 A HN 0.905 nan 8.150 nan 0.000 0.405 111 I N 1.964 122.557 120.570 0.039 0.000 2.382 111 I HA 0.287 4.480 4.170 0.038 0.000 0.285 111 I C -0.928 175.204 176.117 0.024 0.000 1.007 111 I CA -0.696 60.621 61.300 0.028 0.000 1.142 111 I CB 1.616 39.636 38.000 0.033 0.000 1.289 111 I HN 0.557 nan 8.210 nan 0.000 0.453 112 L N 8.999 130.239 121.223 0.028 0.000 2.260 112 L HA 0.398 4.761 4.340 0.038 0.000 0.289 112 L C -0.402 176.508 176.870 0.066 0.000 1.057 112 L CA -0.134 54.744 54.840 0.064 0.000 0.811 112 L CB 1.172 43.279 42.059 0.081 0.000 1.184 112 L HN 0.265 nan 8.230 nan 0.000 0.429 113 V N 7.340 127.305 119.914 0.086 0.000 2.406 113 V HA 0.394 4.537 4.120 0.038 0.000 0.272 113 V C 0.285 176.474 176.094 0.160 0.000 1.043 113 V CA -0.219 62.137 62.300 0.094 0.000 0.915 113 V CB 0.978 32.854 31.823 0.089 0.000 0.988 113 V HN 0.586 nan 8.190 nan 0.000 0.466 114 I N 4.192 124.842 120.570 0.134 0.000 2.439 114 I HA 0.561 4.754 4.170 0.038 0.000 0.285 114 I C 0.380 176.518 176.117 0.036 0.000 1.021 114 I CA -0.644 60.763 61.300 0.177 0.000 1.091 114 I CB 1.834 39.884 38.000 0.083 0.000 1.242 114 I HN 0.637 nan 8.210 nan 0.000 0.439 115 A N 4.430 127.156 122.820 -0.157 0.000 2.404 115 A HA 0.548 4.891 4.320 0.038 0.000 0.273 115 A C 1.297 178.740 177.584 -0.235 0.000 1.144 115 A CA 0.133 51.969 52.037 -0.334 0.000 0.806 115 A CB 0.705 19.278 19.000 -0.712 0.000 1.080 115 A HN 0.963 nan 8.150 nan 0.000 0.509 116 A N 2.924 125.669 122.820 -0.124 0.000 2.076 116 A HA -0.159 4.184 4.320 0.038 0.000 0.220 116 A C 1.585 179.115 177.584 -0.091 0.000 1.160 116 A CA 1.685 53.676 52.037 -0.077 0.000 0.653 116 A CB -0.455 18.526 19.000 -0.031 0.000 0.801 116 A HN 0.974 nan 8.150 nan 0.000 0.455 117 N N -0.317 118.309 118.700 -0.124 0.000 2.268 117 N HA 0.028 4.791 4.740 0.038 0.000 0.204 117 N C -0.598 174.833 175.510 -0.132 0.000 1.124 117 N CA 0.067 53.054 53.050 -0.106 0.000 0.838 117 N CB 0.155 38.590 38.487 -0.087 0.000 0.994 117 N HN 0.291 nan 8.380 nan 0.000 0.489 118 E N 1.736 121.828 120.200 -0.179 0.000 2.207 118 E HA 0.409 4.782 4.350 0.038 0.000 0.270 118 E C -2.397 174.128 176.600 -0.124 0.000 0.927 118 E CA -1.846 54.452 56.400 -0.171 0.000 0.799 118 E CB 2.108 31.650 29.700 -0.264 0.000 1.172 118 E HN 0.198 nan 8.360 nan 0.000 0.404 119 P HA 0.067 nan 4.420 nan 0.000 0.271 119 P C -0.288 176.942 177.300 -0.118 0.000 1.216 119 P CA -0.232 62.811 63.100 -0.094 0.000 0.776 119 P CB 0.723 32.374 31.700 -0.082 0.000 0.881 120 C N 5.300 124.528 119.300 -0.121 0.000 2.376 120 C HA 0.745 5.228 4.460 0.038 0.000 0.335 120 C C -2.168 172.707 174.990 -0.191 0.000 1.229 120 C CA -1.144 57.766 59.018 -0.181 0.000 1.867 120 C CB 0.559 28.193 27.740 -0.177 0.000 2.319 120 C HN 0.563 nan 8.230 nan 0.000 0.515 121 P HA 0.580 nan 4.420 nan 0.000 0.289 121 P C -1.373 175.753 177.300 -0.291 0.000 1.302 121 P CA -0.685 62.144 63.100 -0.452 0.000 0.923 121 P CB 0.785 31.910 31.700 -0.957 0.000 1.238 122 R N 0.688 121.025 120.500 -0.272 0.000 2.536 122 R HA 0.320 4.683 4.340 0.038 0.000 0.279 122 R C -1.793 174.441 176.300 -0.110 0.000 1.001 122 R CA -1.634 54.349 56.100 -0.196 0.000 1.027 122 R CB 0.161 30.245 30.300 -0.359 0.000 1.096 122 R HN 0.289 nan 8.270 nan 0.000 0.502 123 P HA -0.263 nan 4.420 nan 0.000 0.217 123 P C 0.908 178.134 177.300 -0.123 0.000 1.162 123 P CA 1.625 64.689 63.100 -0.060 0.000 0.901 123 P CB 0.217 31.886 31.700 -0.053 0.000 0.793 124 Q N -1.420 118.233 119.800 -0.245 0.000 2.061 124 Q HA -0.137 4.227 4.340 0.038 0.000 0.204 124 Q C 2.164 177.904 176.000 -0.434 0.000 0.984 124 Q CA 2.078 57.514 55.803 -0.612 0.000 0.846 124 Q CB -0.884 27.254 28.738 -1.001 0.000 0.902 124 Q HN 0.277 nan 8.270 nan 0.000 0.421 125 T N 0.574 114.986 114.554 -0.236 0.000 2.720 125 T HA -0.210 4.163 4.350 0.038 0.000 0.268 125 T C 1.672 176.435 174.700 0.105 0.000 1.037 125 T CA 1.443 63.492 62.100 -0.087 0.000 1.144 125 T CB -0.214 68.589 68.868 -0.109 0.000 0.864 125 T HN 0.278 nan 8.240 nan 0.000 0.444 126 R N 0.991 121.540 120.500 0.082 0.000 2.081 126 R HA -0.099 4.264 4.340 0.038 0.000 0.235 126 R C 2.246 178.649 176.300 0.172 0.000 1.131 126 R CA 1.558 57.791 56.100 0.222 0.000 0.960 126 R CB -0.081 30.301 30.300 0.136 0.000 0.856 126 R HN 0.506 nan 8.270 nan 0.000 0.436 127 E N -1.088 119.182 120.200 0.116 0.000 2.152 127 E HA -0.172 4.201 4.350 0.038 0.000 0.192 127 E C 1.861 178.597 176.600 0.228 0.000 0.983 127 E CA 1.074 57.573 56.400 0.166 0.000 0.818 127 E CB -0.092 29.751 29.700 0.240 0.000 0.758 127 E HN 0.645 nan 8.360 nan 0.000 0.467 128 H N 0.469 119.633 119.070 0.157 0.000 2.357 128 H HA -0.035 4.540 4.556 0.033 0.000 0.301 128 H C 2.348 177.710 175.328 0.057 0.000 1.082 128 H CA 0.525 56.629 56.048 0.092 0.000 1.342 128 H CB 0.173 29.994 29.762 0.100 0.000 1.389 128 H HN 0.076 nan 8.280 nan 0.000 0.511 129 L N 0.405 121.757 121.223 0.216 0.000 2.083 129 L HA -0.217 4.146 4.340 0.038 0.000 0.209 129 L C 2.633 179.529 176.870 0.043 0.000 1.083 129 L CA 0.915 55.810 54.840 0.092 0.000 0.752 129 L CB -0.214 41.869 42.059 0.041 0.000 0.899 129 L HN 0.407 nan 8.230 nan 0.000 0.433 130 M N -0.750 118.894 119.600 0.074 0.000 2.086 130 M HA -0.232 4.271 4.480 0.038 0.000 0.261 130 M C 2.301 178.612 176.300 0.019 0.000 1.067 130 M CA 2.089 57.417 55.300 0.047 0.000 1.116 130 M CB -0.094 32.553 32.600 0.077 0.000 1.348 130 M HN 0.276 nan 8.290 nan 0.000 0.407 131 A N 0.580 123.418 122.820 0.030 0.000 1.877 131 A HA -0.152 4.191 4.320 0.038 0.000 0.216 131 A C 1.981 179.527 177.584 -0.062 0.000 1.186 131 A CA 1.596 53.617 52.037 -0.028 0.000 0.620 131 A CB -1.094 17.894 19.000 -0.019 0.000 0.822 131 A HN 0.595 nan 8.150 nan 0.000 0.443 132 L N -1.050 120.153 121.223 -0.034 0.000 2.079 132 L HA -0.251 4.112 4.340 0.038 0.000 0.210 132 L C 2.850 179.684 176.870 -0.060 0.000 1.081 132 L CA 1.710 56.521 54.840 -0.049 0.000 0.752 132 L CB -0.479 41.562 42.059 -0.029 0.000 0.896 132 L HN 0.476 nan 8.230 nan 0.000 0.433 133 Q N 0.700 120.469 119.800 -0.052 0.000 2.050 133 Q HA -0.173 4.190 4.340 0.038 0.000 0.202 133 Q C 2.113 178.068 176.000 -0.077 0.000 0.980 133 Q CA 1.768 57.537 55.803 -0.057 0.000 0.840 133 Q CB -0.211 28.501 28.738 -0.043 0.000 0.898 133 Q HN 0.454 nan 8.270 nan 0.000 0.424 134 I N 0.650 121.161 120.570 -0.100 0.000 2.163 134 I HA -0.256 3.937 4.170 0.038 0.000 0.243 134 I C 2.056 178.046 176.117 -0.212 0.000 1.085 134 I CA 1.436 62.630 61.300 -0.176 0.000 1.347 134 I CB -0.454 37.375 38.000 -0.285 0.000 1.044 134 I HN 0.387 nan 8.210 nan 0.000 0.408 135 I N -1.433 119.027 120.570 -0.184 0.000 3.684 135 I HA 0.291 4.484 4.170 0.038 0.000 0.304 135 I C 1.342 177.397 176.117 -0.103 0.000 1.278 135 I CA 0.620 61.824 61.300 -0.159 0.000 1.272 135 I CB -0.509 37.404 38.000 -0.144 0.000 1.029 135 I HN 0.302 nan 8.210 nan 0.000 0.458 136 G N 2.174 110.922 108.800 -0.086 0.000 2.221 136 G HA2 -0.337 3.646 3.960 0.038 0.000 0.265 136 G HA3 -0.337 3.646 3.960 0.038 0.000 0.265 136 G C 0.020 174.892 174.900 -0.047 0.000 1.041 136 G CA 0.522 45.586 45.100 -0.060 0.000 0.807 136 G HN 0.631 nan 8.290 nan 0.000 0.502 137 Q N 0.170 119.941 119.800 -0.049 0.000 2.337 137 Q HA 0.587 4.950 4.340 0.038 0.000 0.255 137 Q C 1.104 177.088 176.000 -0.026 0.000 0.997 137 Q CA -0.041 55.741 55.803 -0.035 0.000 0.925 137 Q CB 0.562 29.276 28.738 -0.039 0.000 1.212 137 Q HN 0.454 nan 8.270 nan 0.000 0.436 138 K N 2.647 123.039 120.400 -0.014 0.000 2.355 138 K HA 0.234 4.577 4.320 0.038 0.000 0.198 138 K C -0.254 176.356 176.600 0.017 0.000 1.039 138 K CA -0.159 56.125 56.287 -0.005 0.000 1.075 138 K CB 0.687 33.185 32.500 -0.003 0.000 0.870 138 K HN 0.463 nan 8.250 nan 0.000 0.540 139 N N 2.306 121.020 118.700 0.024 0.000 2.895 139 N HA 0.142 4.905 4.740 0.038 0.000 0.277 139 N C -0.688 174.850 175.510 0.046 0.000 1.185 139 N CA 0.517 53.601 53.050 0.056 0.000 1.106 139 N CB 0.210 38.725 38.487 0.047 0.000 1.422 139 N HN 0.153 nan 8.380 nan 0.000 0.521 140 I N 1.538 122.125 120.570 0.029 0.000 2.493 140 I HA 0.471 4.664 4.170 0.038 0.000 0.298 140 I C 0.159 176.234 176.117 -0.070 0.000 0.998 140 I CA -0.753 60.540 61.300 -0.012 0.000 1.137 140 I CB 1.788 39.769 38.000 -0.031 0.000 1.310 140 I HN -0.005 nan 8.210 nan 0.000 0.445 141 I N 6.009 126.538 120.570 -0.069 0.000 2.545 141 I HA 0.447 4.640 4.170 0.038 0.000 0.292 141 I C -0.696 175.368 176.117 -0.089 0.000 1.040 141 I CA -0.564 60.654 61.300 -0.137 0.000 1.068 141 I CB 2.437 40.388 38.000 -0.082 0.000 1.251 141 I HN 0.355 nan 8.210 nan 0.000 0.424 142 I N 4.874 125.374 120.570 -0.116 0.000 2.354 142 I HA 0.494 4.687 4.170 0.038 0.000 0.292 142 I C 0.098 176.185 176.117 -0.051 0.000 0.989 142 I CA -0.451 60.810 61.300 -0.066 0.000 1.188 142 I CB 1.780 39.731 38.000 -0.082 0.000 1.342 142 I HN 0.592 nan 8.210 nan 0.000 0.457 143 A N 6.396 129.207 122.820 -0.016 0.000 2.273 143 A HA 0.311 4.654 4.320 0.038 0.000 0.320 143 A C -0.166 177.421 177.584 0.006 0.000 1.358 143 A CA -0.456 51.578 52.037 -0.006 0.000 0.910 143 A CB 0.470 19.468 19.000 -0.004 0.000 1.159 143 A HN 0.753 nan 8.150 nan 0.000 0.526 144 Q N 2.836 122.639 119.800 0.005 0.000 2.452 144 Q HA 0.080 4.443 4.340 0.038 0.000 0.230 144 Q C -0.200 175.806 176.000 0.011 0.000 1.180 144 Q CA -0.249 55.560 55.803 0.010 0.000 0.914 144 Q CB 0.037 28.794 28.738 0.031 0.000 1.408 144 Q HN 0.785 nan 8.270 nan 0.000 0.520 145 N N 2.209 120.909 118.700 -0.000 0.000 2.445 145 N HA 0.069 4.832 4.740 0.038 0.000 0.264 145 N C -0.692 174.805 175.510 -0.022 0.000 1.227 145 N CA 0.143 53.190 53.050 -0.005 0.000 0.963 145 N CB 0.564 39.051 38.487 -0.001 0.000 1.188 145 N HN 0.526 nan 8.380 nan 0.000 0.491 146 K N 0.149 120.545 120.400 -0.007 0.000 3.129 146 K HA -0.220 4.123 4.320 0.038 0.000 0.273 146 K C 0.622 177.225 176.600 0.005 0.000 1.123 146 K CA 0.252 56.538 56.287 -0.002 0.000 0.800 146 K CB -1.767 30.709 32.500 -0.040 0.000 1.238 146 K HN 0.443 nan 8.250 nan 0.000 0.492 147 I N 2.447 123.028 120.570 0.018 0.000 2.423 147 I HA -0.235 3.958 4.170 0.038 0.000 0.254 147 I C 2.481 178.608 176.117 0.016 0.000 1.151 147 I CA 1.984 63.294 61.300 0.017 0.000 1.421 147 I CB -0.080 37.936 38.000 0.027 0.000 1.079 147 I HN 0.328 nan 8.210 nan 0.000 0.431 148 E N 0.436 120.654 120.200 0.030 0.000 2.478 148 E HA -0.157 4.216 4.350 0.038 0.000 0.198 148 E C 1.636 178.241 176.600 0.009 0.000 1.046 148 E CA 0.928 57.338 56.400 0.017 0.000 0.870 148 E CB -0.588 29.124 29.700 0.020 0.000 0.818 148 E HN 0.557 nan 8.360 nan 0.000 0.527 149 L N 1.335 122.565 121.223 0.011 0.000 2.592 149 L HA 0.162 4.525 4.340 0.038 0.000 0.227 149 L C 0.620 177.484 176.870 -0.011 0.000 1.127 149 L CA -0.194 54.646 54.840 0.000 0.000 0.884 149 L CB 0.346 42.403 42.059 -0.004 0.000 1.065 149 L HN -0.004 nan 8.230 nan 0.000 0.457 150 V N -4.333 115.575 119.914 -0.010 0.000 3.007 150 V HA 0.462 4.605 4.120 0.038 0.000 0.311 150 V C -0.645 175.443 176.094 -0.010 0.000 1.120 150 V CA -1.182 61.111 62.300 -0.013 0.000 0.980 150 V CB 2.067 33.881 31.823 -0.015 0.000 1.033 150 V HN 0.115 nan 8.190 nan 0.000 0.429 151 D N 1.799 122.192 120.400 -0.011 0.000 2.384 151 D HA 0.071 4.735 4.640 0.038 0.000 0.244 151 D C 0.843 177.137 176.300 -0.010 0.000 1.251 151 D CA -0.243 53.750 54.000 -0.011 0.000 0.961 151 D CB 1.552 42.344 40.800 -0.012 0.000 1.116 151 D HN 0.758 nan 8.370 nan 0.000 0.484 152 K N -0.123 120.270 120.400 -0.013 0.000 2.103 152 K HA -0.253 4.090 4.320 0.038 0.000 0.207 152 K C 1.971 178.563 176.600 -0.014 0.000 1.048 152 K CA 1.642 57.920 56.287 -0.015 0.000 0.930 152 K CB -0.021 32.467 32.500 -0.020 0.000 0.716 152 K HN 0.560 nan 8.250 nan 0.000 0.444 153 E N 0.606 120.798 120.200 -0.012 0.000 2.047 153 E HA -0.209 4.164 4.350 0.038 0.000 0.191 153 E C 1.718 178.316 176.600 -0.003 0.000 0.987 153 E CA 1.397 57.792 56.400 -0.009 0.000 0.799 153 E CB 0.132 29.826 29.700 -0.009 0.000 0.752 153 E HN 0.258 nan 8.360 nan 0.000 0.449 154 K N 0.359 120.756 120.400 -0.004 0.000 2.032 154 K HA -0.163 4.181 4.320 0.038 0.000 0.209 154 K C 2.215 178.820 176.600 0.008 0.000 1.048 154 K CA 1.250 57.535 56.287 -0.002 0.000 0.927 154 K CB -0.245 32.249 32.500 -0.010 0.000 0.712 154 K HN 0.147 nan 8.250 nan 0.000 0.441 155 A N 1.580 124.406 122.820 0.009 0.000 1.873 155 A HA -0.181 4.162 4.320 0.038 0.000 0.218 155 A C 2.176 179.792 177.584 0.054 0.000 1.193 155 A CA 1.508 53.562 52.037 0.027 0.000 0.629 155 A CB -0.791 18.218 19.000 0.015 0.000 0.826 155 A HN 0.183 nan 8.150 nan 0.000 0.447 156 L N -1.111 120.125 121.223 0.022 0.000 2.093 156 L HA -0.165 4.198 4.340 0.038 0.000 0.208 156 L C 2.675 179.588 176.870 0.072 0.000 1.085 156 L CA 1.600 56.450 54.840 0.017 0.000 0.755 156 L CB -0.468 41.572 42.059 -0.031 0.000 0.904 156 L HN 0.471 nan 8.230 nan 0.000 0.435 157 E N 0.936 121.165 120.200 0.048 0.000 2.072 157 E HA -0.249 4.124 4.350 0.038 0.000 0.191 157 E C 1.827 178.465 176.600 0.064 0.000 0.985 157 E CA 1.616 58.045 56.400 0.047 0.000 0.801 157 E CB -0.190 29.523 29.700 0.021 0.000 0.750 157 E HN 0.334 nan 8.360 nan 0.000 0.452 158 N N -0.996 117.739 118.700 0.058 0.000 2.120 158 N HA -0.217 4.546 4.740 0.038 0.000 0.188 158 N C 1.800 177.360 175.510 0.082 0.000 1.024 158 N CA 1.496 54.572 53.050 0.043 0.000 0.852 158 N CB -0.489 38.011 38.487 0.022 0.000 1.003 158 N HN 0.324 nan 8.380 nan 0.000 0.424 159 Y N 1.045 121.342 120.300 -0.004 0.000 2.128 159 Y HA -0.149 4.426 4.550 0.042 0.000 0.284 159 Y C 2.217 178.126 175.900 0.015 0.000 1.154 159 Y CA 1.685 59.788 58.100 0.005 0.000 1.149 159 Y CB -0.044 38.416 38.460 -0.000 0.000 0.976 159 Y HN 0.076 nan 8.280 nan 0.000 0.505 160 R N -0.145 120.509 120.500 0.257 0.000 2.081 160 R HA -0.200 4.163 4.340 0.038 0.000 0.235 160 R C 2.218 178.568 176.300 0.083 0.000 1.131 160 R CA 1.836 58.037 56.100 0.167 0.000 0.960 160 R CB -0.460 29.912 30.300 0.119 0.000 0.856 160 R HN 0.541 nan 8.270 nan 0.000 0.436 161 Q N 0.477 120.312 119.800 0.059 0.000 2.124 161 Q HA -0.127 4.236 4.340 0.038 0.000 0.202 161 Q C 2.216 178.253 176.000 0.063 0.000 0.977 161 Q CA 1.279 57.107 55.803 0.041 0.000 0.850 161 Q CB -0.143 28.598 28.738 0.004 0.000 0.901 161 Q HN 0.407 nan 8.270 nan 0.000 0.429 162 I N 0.817 121.400 120.570 0.021 0.000 2.179 162 I HA -0.274 3.919 4.170 0.038 0.000 0.242 162 I C 2.291 178.430 176.117 0.036 0.000 1.088 162 I CA 1.081 62.410 61.300 0.047 0.000 1.357 162 I CB -0.306 37.637 38.000 -0.095 0.000 1.051 162 I HN 0.131 nan 8.210 nan 0.000 0.409 163 K N 0.607 120.969 120.400 -0.062 0.000 2.063 163 K HA -0.258 4.085 4.320 0.038 0.000 0.208 163 K C 2.004 178.611 176.600 0.012 0.000 1.048 163 K CA 1.601 57.860 56.287 -0.047 0.000 0.928 163 K CB -0.315 32.183 32.500 -0.003 0.000 0.713 163 K HN 0.429 nan 8.250 nan 0.000 0.442 164 E N 0.327 120.559 120.200 0.053 0.000 2.051 164 E HA -0.185 4.189 4.350 0.038 0.000 0.192 164 E C 1.947 178.604 176.600 0.094 0.000 0.991 164 E CA 0.838 57.277 56.400 0.065 0.000 0.799 164 E CB -0.187 29.558 29.700 0.074 0.000 0.748 164 E HN 0.289 nan 8.360 nan 0.000 0.449 165 F N 1.838 121.770 119.950 -0.030 0.000 2.126 165 F HA -0.167 4.384 4.527 0.040 0.000 0.299 165 F C 2.092 177.876 175.800 -0.028 0.000 1.096 165 F CA 1.688 59.672 58.000 -0.027 0.000 1.255 165 F CB -0.055 38.926 39.000 -0.032 0.000 0.997 165 F HN 0.116 nan 8.300 nan 0.000 0.479 166 I N -1.500 118.916 120.570 -0.256 0.000 3.251 166 I HA 0.042 4.235 4.170 0.038 0.000 0.277 166 I C 0.758 176.746 176.117 -0.215 0.000 1.268 166 I CA 0.132 61.216 61.300 -0.360 0.000 1.449 166 I CB -0.918 36.952 38.000 -0.218 0.000 1.083 166 I HN 0.068 nan 8.210 nan 0.000 0.464 167 E N 2.284 122.407 120.200 -0.128 0.000 2.465 167 E HA 0.161 4.534 4.350 0.038 0.000 0.260 167 E C 1.294 177.841 176.600 -0.088 0.000 0.980 167 E CA 1.075 57.427 56.400 -0.080 0.000 0.927 167 E CB 0.320 29.997 29.700 -0.037 0.000 0.934 167 E HN 0.569 nan 8.360 nan 0.000 0.459 168 G N 3.127 111.885 108.800 -0.069 0.000 2.225 168 G HA2 -0.326 3.657 3.960 0.038 0.000 0.254 168 G HA3 -0.326 3.657 3.960 0.038 0.000 0.254 168 G C 0.482 175.336 174.900 -0.077 0.000 0.988 168 G CA 0.688 45.752 45.100 -0.061 0.000 0.625 168 G HN 0.782 nan 8.290 nan 0.000 0.527 169 T N -2.015 112.470 114.554 -0.115 0.000 2.849 169 T HA 0.602 4.975 4.350 0.038 0.000 0.276 169 T C 1.854 176.496 174.700 -0.096 0.000 0.971 169 T CA 0.870 62.895 62.100 -0.125 0.000 0.949 169 T CB 1.422 70.165 68.868 -0.208 0.000 1.093 169 T HN 1.282 nan 8.240 nan 0.000 0.545 170 V N -1.866 117.996 119.914 -0.087 0.000 3.078 170 V HA 0.252 4.395 4.120 0.038 0.000 0.265 170 V C 2.172 178.228 176.094 -0.064 0.000 1.122 170 V CA 1.162 63.424 62.300 -0.062 0.000 1.141 170 V CB -1.829 29.962 31.823 -0.053 0.000 0.735 170 V HN 0.991 nan 8.190 nan 0.000 0.498 171 A N -0.086 122.676 122.820 -0.097 0.000 2.387 171 A HA 0.239 4.582 4.320 0.038 0.000 0.234 171 A C 1.972 179.495 177.584 -0.102 0.000 1.253 171 A CA 0.488 52.467 52.037 -0.098 0.000 0.894 171 A CB -0.298 18.630 19.000 -0.120 0.000 0.963 171 A HN 0.597 nan 8.150 nan 0.000 0.508 172 E N 0.976 121.122 120.200 -0.090 0.000 2.118 172 E HA -0.212 4.161 4.350 0.038 0.000 0.195 172 E C 1.018 177.590 176.600 -0.047 0.000 0.992 172 E CA 1.676 58.032 56.400 -0.073 0.000 0.804 172 E CB -0.186 29.480 29.700 -0.056 0.000 0.741 172 E HN 0.793 nan 8.360 nan 0.000 0.458 173 N N -0.230 118.455 118.700 -0.024 0.000 2.314 173 N HA 0.152 4.915 4.740 0.038 0.000 0.200 173 N C -0.648 174.850 175.510 -0.021 0.000 1.135 173 N CA -0.221 52.837 53.050 0.014 0.000 0.835 173 N CB 0.772 39.297 38.487 0.064 0.000 0.989 173 N HN 0.063 nan 8.380 nan 0.000 0.478 174 A N 2.410 125.169 122.820 -0.102 0.000 2.401 174 A HA 0.288 4.631 4.320 0.038 0.000 0.259 174 A C -2.032 175.366 177.584 -0.311 0.000 1.103 174 A CA -1.139 50.759 52.037 -0.233 0.000 0.789 174 A CB 0.147 19.041 19.000 -0.176 0.000 1.035 174 A HN 0.043 nan 8.150 nan 0.000 0.491 175 P HA 0.347 nan 4.420 nan 0.000 0.278 175 P C -0.884 176.264 177.300 -0.253 0.000 1.238 175 P CA 0.018 62.875 63.100 -0.405 0.000 0.794 175 P CB 0.853 32.160 31.700 -0.656 0.000 0.955 176 I N 3.476 123.962 120.570 -0.140 0.000 2.328 176 I HA 0.343 4.536 4.170 0.038 0.000 0.287 176 I C 0.327 176.455 176.117 0.020 0.000 1.012 176 I CA -0.644 60.577 61.300 -0.132 0.000 1.195 176 I CB 0.839 38.598 38.000 -0.402 0.000 1.350 176 I HN 0.106 nan 8.210 nan 0.000 0.464 177 I N 8.508 129.075 120.570 -0.005 0.000 2.354 177 I HA 0.319 4.512 4.170 0.038 0.000 0.286 177 I C -2.381 173.763 176.117 0.045 0.000 1.007 177 I CA -2.050 59.269 61.300 0.031 0.000 1.167 177 I CB 1.250 39.251 38.000 0.001 0.000 1.320 177 I HN 0.209 nan 8.210 nan 0.000 0.458 178 P HA 0.252 nan 4.420 nan 0.000 0.271 178 P C -0.602 176.725 177.300 0.044 0.000 1.233 178 P CA 0.166 63.304 63.100 0.063 0.000 0.764 178 P CB 0.422 32.164 31.700 0.069 0.000 0.825 179 I N -1.104 119.488 120.570 0.037 0.000 3.352 179 I HA 0.735 4.928 4.170 0.038 0.000 0.316 179 I C -1.153 174.988 176.117 0.041 0.000 1.214 179 I CA -1.100 60.223 61.300 0.039 0.000 0.934 179 I CB 2.459 40.478 38.000 0.030 0.000 1.310 179 I HN 0.083 nan 8.210 nan 0.000 0.475 180 S N 1.277 117.009 115.700 0.054 0.000 2.745 180 S HA 0.693 5.186 4.470 0.038 0.000 0.283 180 S C 0.512 175.134 174.600 0.036 0.000 1.170 180 S CA 0.063 58.303 58.200 0.066 0.000 1.119 180 S CB 1.231 64.518 63.200 0.145 0.000 1.035 180 S HN 0.974 nan 8.310 nan 0.000 0.483 181 A N 4.497 127.317 122.820 -0.000 0.000 1.902 181 A HA -0.006 4.337 4.320 0.038 0.000 0.217 181 A C 1.895 179.446 177.584 -0.055 0.000 1.181 181 A CA 1.434 53.457 52.037 -0.024 0.000 0.623 181 A CB -0.668 18.312 19.000 -0.033 0.000 0.818 181 A HN 0.796 nan 8.150 nan 0.000 0.443 182 L N -0.825 120.327 121.223 -0.118 0.000 2.046 182 L HA -0.141 4.222 4.340 0.038 0.000 0.208 182 L C 1.960 178.640 176.870 -0.318 0.000 1.077 182 L CA 1.993 56.682 54.840 -0.252 0.000 0.747 182 L CB -0.565 41.253 42.059 -0.401 0.000 0.896 182 L HN 0.542 nan 8.230 nan 0.000 0.432 183 H N -0.709 118.361 119.070 0.001 0.000 2.551 183 H HA 0.337 4.916 4.556 0.038 0.000 0.271 183 H C 1.244 176.573 175.328 0.002 0.000 0.984 183 H CA 0.481 56.527 56.048 -0.003 0.000 1.164 183 H CB -0.122 29.640 29.762 -0.001 0.000 1.437 183 H HN 0.397 nan 8.280 nan 0.000 0.550 184 G N 1.490 110.335 108.800 0.076 0.000 2.295 184 G HA2 -0.211 3.772 3.960 0.038 0.000 0.287 184 G HA3 -0.211 3.772 3.960 0.038 0.000 0.287 184 G C 0.211 175.171 174.900 0.099 0.000 1.055 184 G CA 0.342 45.481 45.100 0.065 0.000 0.922 184 G HN 0.660 nan 8.290 nan 0.000 0.503 185 A N -0.089 122.795 122.820 0.106 0.000 2.290 185 A HA 0.737 5.080 4.320 0.038 0.000 0.310 185 A C 1.091 178.728 177.584 0.089 0.000 1.202 185 A CA 0.724 52.822 52.037 0.103 0.000 0.837 185 A CB 0.403 19.457 19.000 0.090 0.000 1.139 185 A HN 1.723 nan 8.150 nan 0.000 0.509 186 N N 0.890 119.648 118.700 0.097 0.000 2.741 186 N HA -0.161 4.602 4.740 0.038 0.000 0.251 186 N C 0.608 176.166 175.510 0.079 0.000 1.112 186 N CA 1.111 54.203 53.050 0.070 0.000 0.750 186 N CB -1.034 37.481 38.487 0.046 0.000 1.119 186 N HN 0.553 nan 8.380 nan 0.000 0.561 187 I N 0.643 121.284 120.570 0.118 0.000 2.394 187 I HA -0.213 3.980 4.170 0.038 0.000 0.251 187 I C 2.152 178.349 176.117 0.133 0.000 1.136 187 I CA 1.805 63.173 61.300 0.114 0.000 1.425 187 I CB -1.117 36.956 38.000 0.122 0.000 1.079 187 I HN 0.439 nan 8.210 nan 0.000 0.425 188 D N 1.198 121.703 120.400 0.175 0.000 2.178 188 D HA -0.139 4.524 4.640 0.038 0.000 0.201 188 D C 2.070 178.422 176.300 0.087 0.000 0.980 188 D CA 0.995 55.090 54.000 0.158 0.000 0.842 188 D CB -0.829 39.991 40.800 0.033 0.000 0.948 188 D HN 0.230 nan 8.370 nan 0.000 0.472 189 V N 0.784 120.726 119.914 0.046 0.000 2.427 189 V HA -0.194 3.949 4.120 0.038 0.000 0.248 189 V C 2.608 178.719 176.094 0.029 0.000 1.051 189 V CA 1.242 63.560 62.300 0.029 0.000 1.048 189 V CB -0.611 31.225 31.823 0.022 0.000 0.666 189 V HN 0.152 nan 8.190 nan 0.000 0.456 190 L N 0.059 121.305 121.223 0.038 0.000 2.027 190 L HA -0.083 4.281 4.340 0.038 0.000 0.206 190 L C 2.353 179.245 176.870 0.037 0.000 1.074 190 L CA 1.860 56.719 54.840 0.032 0.000 0.745 190 L CB -0.517 41.561 42.059 0.030 0.000 0.898 190 L HN 0.118 nan 8.230 nan 0.000 0.433 191 V N 0.054 120.000 119.914 0.054 0.000 2.343 191 V HA -0.288 3.855 4.120 0.038 0.000 0.247 191 V C 2.675 178.710 176.094 -0.099 0.000 1.051 191 V CA 1.980 64.310 62.300 0.050 0.000 1.036 191 V CB -0.807 31.094 31.823 0.130 0.000 0.654 191 V HN 0.513 nan 8.190 nan 0.000 0.451 192 K N 1.457 121.752 120.400 -0.175 0.000 2.057 192 K HA -0.118 4.225 4.320 0.038 0.000 0.207 192 K C 2.019 178.501 176.600 -0.196 0.000 1.049 192 K CA 1.908 57.937 56.287 -0.429 0.000 0.931 192 K CB -0.750 31.611 32.500 -0.231 0.000 0.714 192 K HN 0.376 nan 8.250 nan 0.000 0.440 193 A N 0.577 123.390 122.820 -0.010 0.000 1.972 193 A HA -0.064 4.279 4.320 0.038 0.000 0.219 193 A C 2.239 179.932 177.584 0.182 0.000 1.169 193 A CA 1.548 53.689 52.037 0.173 0.000 0.635 193 A CB -0.622 18.443 19.000 0.109 0.000 0.810 193 A HN 0.373 nan 8.150 nan 0.000 0.446 194 I N -0.399 120.213 120.570 0.069 0.000 2.226 194 I HA -0.219 3.974 4.170 0.038 0.000 0.245 194 I C 2.423 178.551 176.117 0.018 0.000 1.100 194 I CA 1.233 62.577 61.300 0.074 0.000 1.374 194 I CB -0.265 37.788 38.000 0.088 0.000 1.057 194 I HN 0.286 nan 8.210 nan 0.000 0.413 195 E N 0.613 120.767 120.200 -0.076 0.000 2.106 195 E HA -0.186 4.187 4.350 0.038 0.000 0.192 195 E C 1.653 178.185 176.600 -0.113 0.000 0.984 195 E CA 1.144 57.471 56.400 -0.121 0.000 0.806 195 E CB -0.241 29.311 29.700 -0.246 0.000 0.750 195 E HN 0.501 nan 8.360 nan 0.000 0.458 196 D N -0.853 119.474 120.400 -0.121 0.000 2.249 196 D HA -0.028 4.635 4.640 0.038 0.000 0.205 196 D C 1.311 177.361 176.300 -0.417 0.000 0.962 196 D CA 0.600 54.440 54.000 -0.266 0.000 0.860 196 D CB -0.042 40.553 40.800 -0.341 0.000 0.955 196 D HN 0.182 nan 8.370 nan 0.000 0.505 197 F N -0.209 119.713 119.950 -0.047 0.000 2.720 197 F HA 0.333 4.883 4.527 0.038 0.000 0.301 197 F C 1.092 176.877 175.800 -0.026 0.000 1.103 197 F CA 0.001 57.982 58.000 -0.031 0.000 1.291 197 F CB 0.958 39.944 39.000 -0.023 0.000 1.086 197 F HN -0.238 nan 8.300 nan 0.000 0.592 198 I N 1.760 122.396 120.570 0.110 0.000 2.905 198 I HA 0.256 4.449 4.170 0.038 0.000 0.297 198 I C -2.610 173.511 176.117 0.006 0.000 1.358 198 I CA -1.794 59.541 61.300 0.057 0.000 0.975 198 I CB 0.270 38.306 38.000 0.060 0.000 1.857 198 I HN -0.233 nan 8.210 nan 0.000 0.612 199 P HA 0.120 nan 4.420 nan 0.000 0.272 199 P C -0.043 177.242 177.300 -0.025 0.000 1.223 199 P CA -0.032 63.048 63.100 -0.034 0.000 0.784 199 P CB 0.485 32.157 31.700 -0.046 0.000 0.923 200 T N 4.394 118.931 114.554 -0.030 0.000 2.799 200 T HA 0.194 4.567 4.350 0.038 0.000 0.296 200 T C -1.803 172.885 174.700 -0.021 0.000 0.947 200 T CA -0.621 61.464 62.100 -0.025 0.000 1.141 200 T CB -0.550 68.300 68.868 -0.030 0.000 0.891 200 T HN 0.400 nan 8.240 nan 0.000 0.533 201 P HA 0.201 nan 4.420 nan 0.000 0.269 201 P C -0.636 176.657 177.300 -0.011 0.000 1.215 201 P CA -0.583 62.511 63.100 -0.011 0.000 0.780 201 P CB 0.705 32.402 31.700 -0.004 0.000 0.898 202 K N 2.620 123.014 120.400 -0.010 0.000 2.171 202 K HA 0.205 4.548 4.320 0.038 0.000 0.274 202 K C 0.587 177.187 176.600 -0.001 0.000 1.110 202 K CA 0.123 56.404 56.287 -0.009 0.000 0.952 202 K CB -0.109 32.385 32.500 -0.009 0.000 1.309 202 K HN 0.291 nan 8.250 nan 0.000 0.414 203 R N 1.138 121.639 120.500 0.003 0.000 2.457 203 R HA 0.165 4.528 4.340 0.038 0.000 0.284 203 R C -0.262 176.050 176.300 0.020 0.000 1.024 203 R CA -0.825 55.284 56.100 0.015 0.000 1.025 203 R CB 0.837 31.153 30.300 0.027 0.000 1.063 203 R HN 0.405 nan 8.270 nan 0.000 0.493 204 D N 3.278 123.693 120.400 0.025 0.000 2.422 204 D HA 0.120 4.783 4.640 0.038 0.000 0.227 204 D C -1.699 174.626 176.300 0.042 0.000 1.190 204 D CA -2.206 51.811 54.000 0.027 0.000 0.905 204 D CB 1.257 42.071 40.800 0.022 0.000 1.034 204 D HN 0.188 nan 8.370 nan 0.000 0.507 205 P HA -0.024 nan 4.420 nan 0.000 0.236 205 P C 0.588 177.927 177.300 0.066 0.000 1.172 205 P CA 0.511 63.664 63.100 0.089 0.000 0.759 205 P CB 0.319 32.088 31.700 0.115 0.000 0.843 206 N N -0.995 117.731 118.700 0.044 0.000 2.299 206 N HA 0.036 4.799 4.740 0.038 0.000 0.187 206 N C 0.478 176.003 175.510 0.025 0.000 1.099 206 N CA 0.294 53.363 53.050 0.032 0.000 0.867 206 N CB 0.177 38.679 38.487 0.026 0.000 0.974 206 N HN 0.265 nan 8.380 nan 0.000 0.477 207 K N 1.662 122.078 120.400 0.027 0.000 2.319 207 K HA 0.149 4.493 4.320 0.038 0.000 0.265 207 K C -2.397 174.214 176.600 0.018 0.000 1.000 207 K CA -1.290 55.010 56.287 0.021 0.000 0.943 207 K CB -0.029 32.485 32.500 0.023 0.000 0.950 207 K HN -0.099 nan 8.250 nan 0.000 0.485 208 P HA -0.005 nan 4.420 nan 0.000 0.264 208 P C -2.388 174.918 177.300 0.009 0.000 1.193 208 P CA -0.789 62.317 63.100 0.010 0.000 0.763 208 P CB 0.016 31.722 31.700 0.010 0.000 0.810 209 P HA 0.116 nan 4.420 nan 0.000 0.269 209 P C -0.712 176.588 177.300 0.000 0.000 1.209 209 P CA 0.196 63.294 63.100 -0.002 0.000 0.776 209 P CB 0.740 32.431 31.700 -0.016 0.000 0.876 210 K N 2.779 123.180 120.400 0.001 0.000 2.588 210 K HA 0.508 4.851 4.320 0.038 0.000 0.250 210 K C -1.302 175.298 176.600 0.000 0.000 0.972 210 K CA -0.612 55.677 56.287 0.004 0.000 0.821 210 K CB 1.576 34.083 32.500 0.012 0.000 1.249 210 K HN 0.485 nan 8.250 nan 0.000 0.442 211 M N 6.524 126.121 119.600 -0.004 0.000 2.326 211 M HA 0.420 4.923 4.480 0.038 0.000 0.306 211 M C -1.755 174.541 176.300 -0.006 0.000 1.054 211 M CA -0.854 54.440 55.300 -0.010 0.000 0.922 211 M CB 1.238 33.825 32.600 -0.021 0.000 1.632 211 M HN 0.563 nan 8.290 nan 0.000 0.436 212 L N 5.495 126.716 121.223 -0.003 0.000 2.257 212 L HA 0.430 4.793 4.340 0.038 0.000 0.290 212 L C -0.530 176.335 176.870 -0.010 0.000 1.044 212 L CA -1.000 53.840 54.840 -0.001 0.000 0.810 212 L CB 1.234 43.300 42.059 0.012 0.000 1.193 212 L HN 0.469 nan 8.230 nan 0.000 0.425 213 V N 4.712 124.616 119.914 -0.017 0.000 2.508 213 V HA -0.021 4.122 4.120 0.038 0.000 0.281 213 V C 0.823 176.899 176.094 -0.030 0.000 1.041 213 V CA -0.066 62.217 62.300 -0.028 0.000 1.016 213 V CB 1.664 33.466 31.823 -0.036 0.000 0.984 213 V HN 0.627 nan 8.190 nan 0.000 0.478 214 L N 5.112 126.317 121.223 -0.031 0.000 2.269 214 L HA 0.384 4.747 4.340 0.038 0.000 0.200 214 L C 1.006 177.836 176.870 -0.066 0.000 1.069 214 L CA 1.462 56.292 54.840 -0.016 0.000 0.804 214 L CB -0.010 42.063 42.059 0.024 0.000 0.987 214 L HN 0.563 nan 8.230 nan 0.000 0.468 215 R N -1.020 119.408 120.500 -0.120 0.000 2.774 215 R HA 0.623 4.986 4.340 0.038 0.000 0.272 215 R C -1.021 174.994 176.300 -0.475 0.000 1.000 215 R CA -0.199 55.705 56.100 -0.327 0.000 0.906 215 R CB 1.771 31.865 30.300 -0.342 0.000 1.227 215 R HN 0.139 nan 8.270 nan 0.000 0.468 216 S N 0.545 115.790 115.700 -0.758 0.000 2.540 216 S HA 0.855 5.348 4.470 0.038 0.000 0.275 216 S C -0.990 173.164 174.600 -0.743 0.000 1.123 216 S CA -0.686 57.193 58.200 -0.536 0.000 0.907 216 S CB 1.361 64.426 63.200 -0.225 0.000 1.081 216 S HN 0.362 nan 8.310 nan 0.000 0.476 217 F N 0.349 120.299 119.950 -0.001 0.000 2.692 217 F HA 0.691 5.241 4.527 0.038 0.000 0.320 217 F C -0.696 175.112 175.800 0.013 0.000 1.123 217 F CA -1.071 56.932 58.000 0.005 0.000 0.961 217 F CB 1.046 40.050 39.000 0.007 0.000 1.383 217 F HN 0.646 nan 8.300 nan 0.000 0.483 218 D N 0.274 120.827 120.400 0.255 0.000 2.446 218 D HA 0.355 5.018 4.640 0.038 0.000 0.251 218 D C 0.333 176.711 176.300 0.129 0.000 1.137 218 D CA -0.545 53.546 54.000 0.152 0.000 0.890 218 D CB 1.430 42.301 40.800 0.119 0.000 1.071 218 D HN 0.430 nan 8.370 nan 0.000 0.528 219 V N 1.164 121.134 119.914 0.093 0.000 3.217 219 V HA 0.160 4.303 4.120 0.038 0.000 0.264 219 V C 0.517 176.629 176.094 0.030 0.000 1.135 219 V CA -0.066 62.254 62.300 0.033 0.000 1.142 219 V CB -0.824 30.997 31.823 -0.003 0.000 0.754 219 V HN 0.421 nan 8.190 nan 0.000 0.484 220 N N 3.114 121.840 118.700 0.044 0.000 2.429 220 N HA 0.076 4.839 4.740 0.038 0.000 0.271 220 N C 0.130 175.659 175.510 0.031 0.000 1.272 220 N CA 0.327 53.398 53.050 0.034 0.000 0.921 220 N CB 0.446 38.956 38.487 0.039 0.000 1.128 220 N HN 0.418 nan 8.380 nan 0.000 0.481 221 K N 2.814 123.226 120.400 0.021 0.000 2.542 221 K HA -0.019 4.324 4.320 0.038 0.000 0.276 221 K C -0.923 175.690 176.600 0.021 0.000 0.963 221 K CA -0.712 55.586 56.287 0.018 0.000 0.975 221 K CB -0.215 32.291 32.500 0.011 0.000 0.901 221 K HN 0.349 nan 8.250 nan 0.000 0.506 222 P HA -0.248 nan 4.420 nan 0.000 0.224 222 P C 0.181 177.492 177.300 0.018 0.000 0.880 222 P CA 1.659 64.772 63.100 0.022 0.000 1.070 222 P CB -0.307 31.404 31.700 0.019 0.000 0.652 230 V N 0.577 120.505 119.914 0.022 0.000 2.715 230 V HA 0.701 4.844 4.120 0.038 0.000 0.310 230 V C 0.732 176.850 176.094 0.040 0.000 1.054 230 V CA -0.304 62.011 62.300 0.026 0.000 0.928 230 V CB 1.928 33.768 31.823 0.029 0.000 1.007 230 V HN 0.879 nan 8.190 nan 0.000 0.437 231 G N 1.672 110.496 108.800 0.040 0.000 2.716 231 G HA2 0.430 4.413 3.960 0.038 0.000 0.251 231 G HA3 0.430 4.413 3.960 0.038 0.000 0.251 231 G C 0.534 175.472 174.900 0.064 0.000 1.224 231 G CA 0.170 45.299 45.100 0.048 0.000 0.891 231 G HN 1.129 nan 8.290 nan 0.000 0.561 232 G N -1.937 106.903 108.800 0.067 0.000 2.554 232 G HA2 0.406 4.389 3.960 0.038 0.000 0.238 232 G HA3 0.406 4.389 3.960 0.038 0.000 0.238 232 G C -0.468 174.487 174.900 0.092 0.000 1.259 232 G CA -0.177 44.971 45.100 0.081 0.000 0.843 232 G HN 0.658 nan 8.290 nan 0.000 0.582 233 V N 2.201 122.197 119.914 0.137 0.000 2.495 233 V HA 0.446 4.589 4.120 0.038 0.000 0.298 233 V C 0.065 176.270 176.094 0.184 0.000 1.031 233 V CA -0.540 61.857 62.300 0.163 0.000 0.871 233 V CB 1.555 33.493 31.823 0.192 0.000 0.988 233 V HN 0.568 nan 8.190 nan 0.000 0.432 234 L N 3.828 125.121 121.223 0.116 0.000 2.333 234 L HA 0.626 4.990 4.340 0.038 0.000 0.280 234 L C -1.015 175.904 176.870 0.082 0.000 1.004 234 L CA -0.573 54.307 54.840 0.066 0.000 0.820 234 L CB 1.812 43.882 42.059 0.018 0.000 1.247 234 L HN 0.497 nan 8.230 nan 0.000 0.416 235 D N 2.145 122.604 120.400 0.099 0.000 2.256 235 D HA 0.739 5.402 4.640 0.038 0.000 0.240 235 D C 0.103 176.395 176.300 -0.013 0.000 1.062 235 D CA 0.125 54.174 54.000 0.081 0.000 0.832 235 D CB 2.221 43.160 40.800 0.232 0.000 1.135 235 D HN 0.708 nan 8.370 nan 0.000 0.484 236 G N -0.026 108.732 108.800 -0.070 0.000 2.561 236 G HA2 0.476 4.459 3.960 0.038 0.000 0.310 236 G HA3 0.476 4.459 3.960 0.038 0.000 0.310 236 G C -1.352 173.458 174.900 -0.150 0.000 1.292 236 G CA -0.654 44.391 45.100 -0.092 0.000 0.811 236 G HN 0.259 nan 8.290 nan 0.000 0.482 237 S N -0.076 115.568 115.700 -0.094 0.000 2.449 237 S HA 0.524 5.017 4.470 0.038 0.000 0.310 237 S C -0.089 174.496 174.600 -0.025 0.000 1.096 237 S CA -0.351 57.804 58.200 -0.074 0.000 1.095 237 S CB 1.082 64.296 63.200 0.024 0.000 1.007 237 S HN 0.465 nan 8.310 nan 0.000 0.474 238 I N 3.600 124.155 120.570 -0.024 0.000 2.379 238 I HA 0.099 4.292 4.170 0.038 0.000 0.290 238 I C 1.129 177.258 176.117 0.020 0.000 1.063 238 I CA -0.283 61.013 61.300 -0.006 0.000 1.351 238 I CB 0.935 38.928 38.000 -0.012 0.000 1.410 238 I HN 0.569 nan 8.210 nan 0.000 0.505 239 V N 2.218 122.145 119.914 0.021 0.000 3.621 239 V HA 0.269 4.412 4.120 0.038 0.000 0.285 239 V C 0.261 176.372 176.094 0.029 0.000 1.346 239 V CA 0.171 62.488 62.300 0.029 0.000 1.104 239 V CB -0.349 31.490 31.823 0.026 0.000 0.913 239 V HN 0.888 nan 8.190 nan 0.000 0.432 240 Q N -0.532 119.285 119.800 0.027 0.000 2.479 240 Q HA 0.511 4.874 4.340 0.038 0.000 0.276 240 Q C 0.184 176.202 176.000 0.029 0.000 0.989 240 Q CA 0.164 55.985 55.803 0.030 0.000 0.864 240 Q CB 1.823 30.575 28.738 0.023 0.000 1.444 240 Q HN 0.830 nan 8.270 nan 0.000 0.388 241 G N 2.579 111.403 108.800 0.040 0.000 2.566 241 G HA2 -0.324 3.659 3.960 0.038 0.000 0.280 241 G HA3 -0.324 3.659 3.960 0.038 0.000 0.280 241 G C -0.954 173.970 174.900 0.040 0.000 1.225 241 G CA 0.564 45.687 45.100 0.039 0.000 0.966 241 G HN 0.961 nan 8.290 nan 0.000 0.560 242 K N -1.650 118.742 120.400 -0.014 0.000 2.579 242 K HA 0.772 5.115 4.320 0.038 0.000 0.284 242 K C -1.227 175.291 176.600 -0.137 0.000 0.990 242 K CA -1.222 54.994 56.287 -0.118 0.000 0.880 242 K CB 1.382 33.772 32.500 -0.183 0.000 1.488 242 K HN 0.657 nan 8.250 nan 0.000 0.425 243 L N 1.067 122.167 121.223 -0.205 0.000 2.342 243 L HA 0.605 4.968 4.340 0.038 0.000 0.271 243 L C -0.758 176.013 176.870 -0.165 0.000 1.008 243 L CA -0.925 53.830 54.840 -0.142 0.000 0.818 243 L CB 2.120 44.113 42.059 -0.109 0.000 1.296 243 L HN 0.734 nan 8.230 nan 0.000 0.427 244 K N 1.386 121.727 120.400 -0.099 0.000 2.464 244 K HA 0.472 4.815 4.320 0.038 0.000 0.253 244 K C -1.163 175.413 176.600 -0.041 0.000 0.933 244 K CA -0.674 55.566 56.287 -0.078 0.000 0.801 244 K CB 2.435 34.898 32.500 -0.061 0.000 1.271 244 K HN 0.286 nan 8.250 nan 0.000 0.430 245 V N 2.927 122.826 119.914 -0.025 0.000 2.694 245 V HA 0.120 4.263 4.120 0.038 0.000 0.306 245 V C 1.437 177.525 176.094 -0.009 0.000 1.054 245 V CA 1.927 64.223 62.300 -0.007 0.000 1.161 245 V CB 0.627 32.453 31.823 0.004 0.000 0.916 245 V HN 1.161 nan 8.190 nan 0.000 0.490 246 G N 3.527 112.323 108.800 -0.006 0.000 2.217 246 G HA2 -0.197 3.786 3.960 0.038 0.000 0.246 246 G HA3 -0.197 3.786 3.960 0.038 0.000 0.246 246 G C -0.051 174.844 174.900 -0.008 0.000 0.990 246 G CA 0.083 45.179 45.100 -0.007 0.000 0.627 246 G HN 0.700 nan 8.290 nan 0.000 0.522 247 D N 1.066 121.458 120.400 -0.012 0.000 2.414 247 D HA 0.441 5.104 4.640 0.038 0.000 0.242 247 D C 0.523 176.817 176.300 -0.009 0.000 1.129 247 D CA 0.204 54.196 54.000 -0.013 0.000 0.885 247 D CB 0.921 41.709 40.800 -0.021 0.000 1.198 247 D HN 0.518 nan 8.370 nan 0.000 0.437 248 E N 2.149 122.345 120.200 -0.007 0.000 2.227 248 E HA 0.435 4.808 4.350 0.038 0.000 0.282 248 E C -0.605 175.992 176.600 -0.005 0.000 1.015 248 E CA -0.610 55.787 56.400 -0.005 0.000 0.823 248 E CB 0.597 30.294 29.700 -0.004 0.000 1.081 248 E HN 0.467 nan 8.360 nan 0.000 0.396 249 I N 0.414 120.982 120.570 -0.003 0.000 2.828 249 I HA 0.580 4.773 4.170 0.038 0.000 0.302 249 I C -0.813 175.304 176.117 0.000 0.000 1.101 249 I CA -1.052 60.246 61.300 -0.003 0.000 1.031 249 I CB 2.087 40.084 38.000 -0.004 0.000 1.231 249 I HN 0.496 nan 8.210 nan 0.000 0.427 250 E N 4.418 124.619 120.200 0.001 0.000 2.195 250 E HA 0.666 5.039 4.350 0.038 0.000 0.271 250 E C -1.638 174.965 176.600 0.006 0.000 0.923 250 E CA -0.858 55.544 56.400 0.004 0.000 0.790 250 E CB 2.331 32.032 29.700 0.002 0.000 1.155 250 E HN 0.679 nan 8.360 nan 0.000 0.402 251 I N 3.905 124.482 120.570 0.012 0.000 2.418 251 I HA 0.462 4.655 4.170 0.038 0.000 0.287 251 I C -0.180 175.950 176.117 0.022 0.000 1.008 251 I CA -0.650 60.658 61.300 0.014 0.000 1.104 251 I CB 1.674 39.683 38.000 0.015 0.000 1.264 251 I HN 0.383 nan 8.210 nan 0.000 0.438 252 R N 5.757 126.266 120.500 0.016 0.000 2.750 252 R HA 0.402 4.765 4.340 0.038 0.000 0.281 252 R C -2.099 174.201 176.300 0.001 0.000 0.972 252 R CA -1.614 54.495 56.100 0.016 0.000 0.912 252 R CB 1.910 32.213 30.300 0.005 0.000 1.187 252 R HN 0.216 nan 8.270 nan 0.000 0.464 253 P HA -0.065 nan 4.420 nan 0.000 0.222 253 P C 0.271 177.636 177.300 0.109 0.000 1.147 253 P CA 1.174 64.272 63.100 -0.003 0.000 0.790 253 P CB 0.343 31.939 31.700 -0.174 0.000 0.780 254 G N -1.845 107.025 108.800 0.117 0.000 2.451 254 G HA2 -0.168 3.815 3.960 0.038 0.000 0.208 254 G HA3 -0.168 3.815 3.960 0.038 0.000 0.208 254 G C -0.864 174.152 174.900 0.194 0.000 1.248 254 G CA -0.519 44.664 45.100 0.139 0.000 0.989 254 G HN -0.013 nan 8.290 nan 0.000 0.559 255 V N 2.779 122.780 119.914 0.145 0.000 2.530 255 V HA 0.480 4.623 4.120 0.038 0.000 0.282 255 V C -1.667 174.468 176.094 0.069 0.000 1.048 255 V CA -0.674 61.685 62.300 0.099 0.000 0.997 255 V CB 1.328 33.189 31.823 0.063 0.000 0.987 255 V HN 0.617 nan 8.190 nan 0.000 0.477 256 P HA 0.450 nan 4.420 nan 0.000 0.278 256 P C -1.377 175.841 177.300 -0.137 0.000 1.238 256 P CA -0.112 62.718 63.100 -0.450 0.000 0.794 256 P CB 0.499 31.887 31.700 -0.521 0.000 0.955 257 Y N -1.400 118.718 120.300 -0.304 0.000 2.670 257 Y HA 0.655 5.228 4.550 0.039 0.000 0.334 257 Y C -1.011 174.793 175.900 -0.160 0.000 1.185 257 Y CA -1.359 56.637 58.100 -0.173 0.000 1.053 257 Y CB 1.214 39.602 38.460 -0.120 0.000 1.298 257 Y HN 0.209 nan 8.280 nan 0.000 0.459 258 E N 1.788 121.994 120.200 0.009 0.000 2.179 258 E HA 0.329 4.702 4.350 0.038 0.000 0.275 258 E C -1.664 174.943 176.600 0.011 0.000 0.945 258 E CA -0.510 55.849 56.400 -0.068 0.000 0.792 258 E CB 1.887 31.570 29.700 -0.028 0.000 1.125 258 E HN 0.868 nan 8.360 nan 0.000 0.397 259 E N 3.625 123.781 120.200 -0.073 0.000 2.281 259 E HA 0.181 4.555 4.350 0.038 0.000 0.266 259 E C -1.132 175.426 176.600 -0.070 0.000 0.893 259 E CA -0.507 55.832 56.400 -0.102 0.000 0.798 259 E CB 0.465 30.126 29.700 -0.065 0.000 1.245 259 E HN 0.811 nan 8.360 nan 0.000 0.410 260 H N 2.510 121.592 119.070 0.021 0.000 2.692 260 H HA -0.245 4.334 4.556 0.038 0.000 0.316 260 H C 0.943 176.270 175.328 -0.002 0.000 1.176 260 H CA 0.722 56.776 56.048 0.010 0.000 1.142 260 H CB -1.094 28.675 29.762 0.011 0.000 1.475 260 H HN 1.001 nan 8.280 nan 0.000 0.423 261 G N -0.602 108.248 108.800 0.084 0.000 2.189 261 G HA2 -0.380 3.603 3.960 0.038 0.000 0.267 261 G HA3 -0.380 3.603 3.960 0.038 0.000 0.267 261 G C 0.478 175.386 174.900 0.013 0.000 0.975 261 G CA 0.662 45.787 45.100 0.041 0.000 0.644 261 G HN 0.509 nan 8.290 nan 0.000 0.537 262 R N -0.479 120.022 120.500 0.002 0.000 2.720 262 R HA 0.667 5.030 4.340 0.038 0.000 0.272 262 R C 0.303 176.533 176.300 -0.116 0.000 0.991 262 R CA -0.911 55.169 56.100 -0.033 0.000 1.010 262 R CB 1.102 31.397 30.300 -0.008 0.000 1.141 262 R HN 0.242 nan 8.270 nan 0.000 0.494 263 I N 2.256 122.747 120.570 -0.132 0.000 2.365 263 I HA 0.269 4.462 4.170 0.038 0.000 0.291 263 I C 0.310 176.229 176.117 -0.330 0.000 1.004 263 I CA -0.041 61.102 61.300 -0.260 0.000 1.311 263 I CB 0.913 38.801 38.000 -0.186 0.000 1.401 263 I HN 0.248 nan 8.210 nan 0.000 0.491 264 K N 5.046 125.031 120.400 -0.691 0.000 2.444 264 K HA 0.605 4.948 4.320 0.038 0.000 0.252 264 K C -1.724 174.392 176.600 -0.806 0.000 0.993 264 K CA -0.903 55.004 56.287 -0.633 0.000 0.847 264 K CB 2.467 34.483 32.500 -0.806 0.000 1.340 264 K HN 0.248 nan 8.250 nan 0.000 0.446 265 Y N 0.467 120.652 120.300 -0.190 0.000 2.409 265 Y HA 0.290 4.863 4.550 0.040 0.000 0.343 265 Y C -0.410 175.612 175.900 0.203 0.000 0.973 265 Y CA -0.928 57.188 58.100 0.027 0.000 1.064 265 Y CB 2.015 40.475 38.460 0.001 0.000 1.207 265 Y HN 0.485 nan 8.280 nan 0.000 0.452 266 E N 4.865 125.288 120.200 0.371 0.000 2.114 266 E HA 0.463 4.836 4.350 0.038 0.000 0.266 266 E C -2.898 173.787 176.600 0.141 0.000 0.896 266 E CA -2.799 53.745 56.400 0.240 0.000 0.750 266 E CB 1.201 30.970 29.700 0.116 0.000 1.121 266 E HN 0.194 nan 8.360 nan 0.000 0.413 267 P HA 0.090 nan 4.420 nan 0.000 0.266 267 P C -0.699 176.626 177.300 0.043 0.000 1.195 267 P CA 0.190 63.328 63.100 0.064 0.000 0.768 267 P CB 0.507 32.231 31.700 0.040 0.000 0.838 268 I N 1.596 122.187 120.570 0.035 0.000 2.569 268 I HA 0.374 4.567 4.170 0.038 0.000 0.296 268 I C -0.562 175.564 176.117 0.015 0.000 1.028 268 I CA -0.377 60.937 61.300 0.022 0.000 1.082 268 I CB 1.933 39.948 38.000 0.026 0.000 1.264 268 I HN 0.179 nan 8.210 nan 0.000 0.429 269 T N 4.518 119.077 114.554 0.008 0.000 2.895 269 T HA 0.578 4.951 4.350 0.038 0.000 0.283 269 T C -0.461 174.243 174.700 0.006 0.000 1.014 269 T CA -0.278 61.825 62.100 0.005 0.000 1.037 269 T CB 1.658 70.527 68.868 0.001 0.000 1.006 269 T HN 0.746 nan 8.240 nan 0.000 0.468 270 T N 0.913 115.470 114.554 0.006 0.000 2.648 270 T HA 0.514 4.887 4.350 0.038 0.000 0.304 270 T C -1.974 172.729 174.700 0.005 0.000 1.312 270 T CA -0.669 61.435 62.100 0.008 0.000 1.023 270 T CB 1.785 70.661 68.868 0.013 0.000 1.612 270 T HN 0.636 nan 8.240 nan 0.000 0.487 271 E N 0.753 120.957 120.200 0.007 0.000 2.293 271 E HA 0.551 4.924 4.350 0.038 0.000 0.270 271 E C -0.894 175.710 176.600 0.007 0.000 0.879 271 E CA -0.743 55.660 56.400 0.004 0.000 0.756 271 E CB 1.451 31.153 29.700 0.002 0.000 1.208 271 E HN 0.566 nan 8.360 nan 0.000 0.428 272 I N 4.607 125.180 120.570 0.004 0.000 2.396 272 I HA 0.029 4.222 4.170 0.038 0.000 0.289 272 I C 0.791 176.915 176.117 0.012 0.000 1.056 272 I CA -0.124 61.181 61.300 0.009 0.000 1.365 272 I CB 1.139 39.138 38.000 -0.000 0.000 1.407 272 I HN 0.509 nan 8.210 nan 0.000 0.509 273 V N 4.459 124.386 119.914 0.023 0.000 2.949 273 V HA 0.022 4.165 4.120 0.038 0.000 0.245 273 V C 0.715 176.830 176.094 0.034 0.000 1.086 273 V CA 0.813 63.124 62.300 0.020 0.000 1.097 273 V CB 0.283 32.117 31.823 0.018 0.000 0.762 273 V HN 0.895 nan 8.190 nan 0.000 0.470 274 S N -0.731 115.013 115.700 0.072 0.000 2.625 274 S HA 0.797 5.290 4.470 0.038 0.000 0.271 274 S C -1.351 173.334 174.600 0.142 0.000 1.161 274 S CA -0.709 57.580 58.200 0.149 0.000 0.820 274 S CB 2.481 65.837 63.200 0.259 0.000 1.137 274 S HN 0.036 nan 8.310 nan 0.000 0.470 275 L N 0.810 122.145 121.223 0.186 0.000 2.516 275 L HA 0.497 4.860 4.340 0.038 0.000 0.267 275 L C -1.084 175.767 176.870 -0.032 0.000 0.957 275 L CA -0.410 54.460 54.840 0.050 0.000 0.860 275 L CB 2.263 44.326 42.059 0.007 0.000 1.265 275 L HN 0.724 nan 8.230 nan 0.000 0.403 276 Q N 2.703 122.392 119.800 -0.186 0.000 2.331 276 Q HA 0.846 5.209 4.340 0.038 0.000 0.267 276 Q C -0.913 174.965 176.000 -0.202 0.000 1.006 276 Q CA -0.609 54.980 55.803 -0.357 0.000 0.818 276 Q CB 3.061 31.461 28.738 -0.564 0.000 1.276 276 Q HN 0.688 nan 8.270 nan 0.000 0.450 277 A N 0.661 123.389 122.820 -0.154 0.000 2.547 277 A HA 0.687 5.030 4.320 0.038 0.000 0.297 277 A C 0.350 177.897 177.584 -0.061 0.000 1.056 277 A CA 0.072 52.055 52.037 -0.089 0.000 0.688 277 A CB 1.264 20.240 19.000 -0.040 0.000 1.282 277 A HN 0.853 nan 8.150 nan 0.000 0.400 278 G N 0.315 109.092 108.800 -0.039 0.000 2.168 278 G HA2 0.198 4.181 3.960 0.038 0.000 0.257 278 G HA3 0.198 4.181 3.960 0.038 0.000 0.257 278 G C 1.725 176.609 174.900 -0.028 0.000 0.997 278 G CA 1.450 46.543 45.100 -0.011 0.000 0.708 278 G HN 2.977 nan 8.290 nan 0.000 0.520 279 G N -1.688 107.072 108.800 -0.066 0.000 2.131 279 G HA2 0.157 4.140 3.960 0.038 0.000 0.223 279 G HA3 0.157 4.140 3.960 0.038 0.000 0.223 279 G C 0.041 174.886 174.900 -0.092 0.000 0.990 279 G CA 1.212 46.268 45.100 -0.073 0.000 0.671 279 G HN 2.194 nan 8.290 nan 0.000 0.521 280 Q N -1.453 118.270 119.800 -0.127 0.000 2.633 280 Q HA 0.691 5.054 4.340 0.038 0.000 0.289 280 Q C -0.891 175.017 176.000 -0.153 0.000 0.940 280 Q CA -1.337 54.405 55.803 -0.102 0.000 0.785 280 Q CB 0.773 29.513 28.738 0.003 0.000 1.467 280 Q HN 0.154 nan 8.270 nan 0.000 0.401 281 F N 1.013 120.954 119.950 -0.015 0.000 2.471 281 F HA 0.459 5.009 4.527 0.039 0.000 0.353 281 F C 0.638 176.431 175.800 -0.012 0.000 1.113 281 F CA 0.093 58.083 58.000 -0.016 0.000 1.262 281 F CB 1.308 40.298 39.000 -0.017 0.000 1.146 281 F HN 0.488 nan 8.300 nan 0.000 0.578 282 V N -0.346 119.661 119.914 0.154 0.000 3.167 282 V HA 0.554 4.697 4.120 0.038 0.000 0.310 282 V C 0.058 176.196 176.094 0.073 0.000 1.207 282 V CA -0.812 61.542 62.300 0.090 0.000 1.059 282 V CB 2.053 33.907 31.823 0.052 0.000 1.079 282 V HN 0.599 nan 8.190 nan 0.000 0.446 283 E N 0.015 120.242 120.200 0.045 0.000 2.276 283 E HA 0.297 4.670 4.350 0.038 0.000 0.193 283 E C 0.105 176.691 176.600 -0.023 0.000 0.983 283 E CA 0.651 57.064 56.400 0.021 0.000 0.861 283 E CB 0.609 30.323 29.700 0.024 0.000 0.817 283 E HN 0.836 nan 8.360 nan 0.000 0.485 284 E N -0.374 119.797 120.200 -0.049 0.000 2.314 284 E HA 0.633 5.006 4.350 0.038 0.000 0.272 284 E C -1.344 175.049 176.600 -0.345 0.000 0.884 284 E CA -0.586 55.686 56.400 -0.214 0.000 0.753 284 E CB 2.551 32.121 29.700 -0.217 0.000 1.213 284 E HN -0.002 nan 8.360 nan 0.000 0.432 285 A N 2.449 124.957 122.820 -0.520 0.000 2.380 285 A HA 0.796 5.139 4.320 0.038 0.000 0.315 285 A C -1.656 175.534 177.584 -0.656 0.000 1.101 285 A CA -0.429 51.369 52.037 -0.397 0.000 0.771 285 A CB 0.695 19.593 19.000 -0.170 0.000 1.287 285 A HN 0.534 nan 8.150 nan 0.000 0.436 286 Y N -0.409 119.886 120.300 -0.009 0.000 2.790 286 Y HA 0.608 5.180 4.550 0.038 0.000 0.323 286 Y C -2.539 173.356 175.900 -0.009 0.000 1.230 286 Y CA -2.747 55.350 58.100 -0.005 0.000 1.121 286 Y CB 0.333 38.794 38.460 0.003 0.000 1.328 286 Y HN 0.386 nan 8.280 nan 0.000 0.514 287 P HA 0.330 nan 4.420 nan 0.000 0.269 287 P C -0.573 176.780 177.300 0.088 0.000 1.209 287 P CA 0.827 63.984 63.100 0.096 0.000 0.776 287 P CB 0.425 32.174 31.700 0.081 0.000 0.876 288 G N 0.759 109.599 108.800 0.066 0.000 3.438 288 G HA2 0.468 4.451 3.960 0.038 0.000 0.684 288 G HA3 0.468 4.451 3.960 0.038 0.000 0.684 288 G C -0.068 174.858 174.900 0.044 0.000 1.192 288 G CA -0.078 45.061 45.100 0.065 0.000 1.013 288 G HN 0.874 nan 8.290 nan 0.000 0.530 289 G N -0.083 108.769 108.800 0.088 0.000 2.796 289 G HA2 0.211 4.194 3.960 0.038 0.000 0.226 289 G HA3 0.211 4.194 3.960 0.038 0.000 0.226 289 G C -0.125 174.578 174.900 -0.329 0.000 1.381 289 G CA 0.103 45.208 45.100 0.008 0.000 0.867 289 G HN 2.005 nan 8.290 nan 0.000 0.552 290 L N -0.504 120.436 121.223 -0.473 0.000 2.350 290 L HA 0.719 5.082 4.340 0.038 0.000 0.275 290 L C 0.396 177.111 176.870 -0.259 0.000 1.099 290 L CA -0.422 54.091 54.840 -0.545 0.000 0.808 290 L CB 1.715 43.470 42.059 -0.508 0.000 1.149 290 L HN 0.733 nan 8.230 nan 0.000 0.442 291 V N 3.192 122.981 119.914 -0.209 0.000 2.588 291 V HA 0.647 4.790 4.120 0.038 0.000 0.304 291 V C 0.281 176.314 176.094 -0.100 0.000 1.042 291 V CA -0.668 61.553 62.300 -0.133 0.000 0.877 291 V CB 1.588 33.349 31.823 -0.104 0.000 0.996 291 V HN 0.867 nan 8.190 nan 0.000 0.425 292 G N 3.176 111.917 108.800 -0.099 0.000 2.319 292 G HA2 0.553 4.536 3.960 0.038 0.000 0.308 292 G HA3 0.553 4.536 3.960 0.038 0.000 0.308 292 G C -0.809 174.072 174.900 -0.032 0.000 1.117 292 G CA -0.325 44.739 45.100 -0.060 0.000 0.903 292 G HN 0.552 nan 8.290 nan 0.000 0.436 293 V N 2.652 122.570 119.914 0.007 0.000 2.328 293 V HA 0.588 4.731 4.120 0.038 0.000 0.278 293 V C 0.941 177.065 176.094 0.050 0.000 1.021 293 V CA -0.661 61.651 62.300 0.020 0.000 0.838 293 V CB 1.185 33.012 31.823 0.006 0.000 0.999 293 V HN 0.819 nan 8.190 nan 0.000 0.447 294 G N 3.346 112.187 108.800 0.068 0.000 2.353 294 G HA2 0.572 4.555 3.960 0.038 0.000 0.284 294 G HA3 0.572 4.555 3.960 0.038 0.000 0.284 294 G C 0.134 175.067 174.900 0.055 0.000 1.172 294 G CA 0.156 45.304 45.100 0.080 0.000 0.854 294 G HN 0.777 nan 8.290 nan 0.000 0.485 295 T N -0.818 113.765 114.554 0.050 0.000 2.883 295 T HA 0.470 4.843 4.350 0.038 0.000 0.284 295 T C 0.760 175.479 174.700 0.033 0.000 1.041 295 T CA -0.888 61.233 62.100 0.035 0.000 1.007 295 T CB 2.065 70.952 68.868 0.032 0.000 1.220 295 T HN 0.295 nan 8.240 nan 0.000 0.552 296 K N -0.094 120.321 120.400 0.025 0.000 2.404 296 K HA 0.322 4.665 4.320 0.038 0.000 0.194 296 K C 0.322 176.938 176.600 0.027 0.000 1.023 296 K CA -0.170 56.130 56.287 0.022 0.000 1.094 296 K CB -0.214 32.295 32.500 0.014 0.000 0.841 296 K HN 0.438 nan 8.250 nan 0.000 0.523 297 L N 2.165 123.408 121.223 0.032 0.000 2.514 297 L HA -0.047 4.316 4.340 0.038 0.000 0.280 297 L C 0.563 177.463 176.870 0.050 0.000 1.223 297 L CA -0.141 54.721 54.840 0.038 0.000 0.864 297 L CB 0.093 42.174 42.059 0.037 0.000 1.118 297 L HN 0.129 nan 8.230 nan 0.000 0.494 298 D N 4.862 125.298 120.400 0.060 0.000 2.382 298 D HA 0.037 4.700 4.640 0.038 0.000 0.259 298 D C -1.581 174.783 176.300 0.107 0.000 1.224 298 D CA -1.740 52.311 54.000 0.084 0.000 0.894 298 D CB 1.325 42.186 40.800 0.103 0.000 1.127 298 D HN 0.191 nan 8.370 nan 0.000 0.487 299 P HA -0.209 nan 4.420 nan 0.000 0.218 299 P C 0.926 178.308 177.300 0.137 0.000 1.147 299 P CA 0.957 64.123 63.100 0.110 0.000 0.827 299 P CB -0.124 31.639 31.700 0.105 0.000 0.778 300 Y N -0.075 120.239 120.300 0.022 0.000 2.403 300 Y HA -0.102 4.471 4.550 0.039 0.000 0.291 300 Y C 1.774 177.683 175.900 0.016 0.000 1.143 300 Y CA 1.207 59.318 58.100 0.018 0.000 1.257 300 Y CB -0.737 37.731 38.460 0.012 0.000 0.984 300 Y HN -0.095 nan 8.280 nan 0.000 0.550 301 L N -1.126 120.094 121.223 -0.004 0.000 2.477 301 L HA 0.007 4.370 4.340 0.038 0.000 0.220 301 L C 1.973 178.805 176.870 -0.064 0.000 1.106 301 L CA 1.261 56.060 54.840 -0.069 0.000 0.851 301 L CB -0.291 41.773 42.059 0.008 0.000 0.994 301 L HN 0.227 nan 8.230 nan 0.000 0.462 302 T N -4.351 110.185 114.554 -0.030 0.000 3.001 302 T HA 0.047 4.420 4.350 0.038 0.000 0.251 302 T C 0.846 175.517 174.700 -0.049 0.000 1.040 302 T CA -0.333 61.748 62.100 -0.033 0.000 0.985 302 T CB 0.204 69.078 68.868 0.011 0.000 1.011 302 T HN -0.020 nan 8.240 nan 0.000 0.509 303 K N 1.553 121.934 120.400 -0.031 0.000 2.489 303 K HA 0.325 4.668 4.320 0.038 0.000 0.278 303 K C 1.181 177.747 176.600 -0.057 0.000 1.000 303 K CA 1.073 57.353 56.287 -0.011 0.000 1.012 303 K CB -0.299 32.206 32.500 0.010 0.000 0.903 303 K HN 0.451 nan 8.250 nan 0.000 0.485 304 G N 3.940 112.717 108.800 -0.038 0.000 2.221 304 G HA2 -0.264 3.719 3.960 0.038 0.000 0.265 304 G HA3 -0.264 3.719 3.960 0.038 0.000 0.265 304 G C -0.098 174.736 174.900 -0.110 0.000 1.041 304 G CA 0.394 45.460 45.100 -0.057 0.000 0.807 304 G HN 1.029 nan 8.290 nan 0.000 0.502 305 D N -1.957 118.327 120.400 -0.193 0.000 2.945 305 D HA -0.207 4.456 4.640 0.038 0.000 0.225 305 D C 1.830 178.048 176.300 -0.137 0.000 1.158 305 D CA 1.192 55.058 54.000 -0.222 0.000 0.805 305 D CB -1.175 39.506 40.800 -0.199 0.000 1.098 305 D HN 0.570 nan 8.370 nan 0.000 0.426 306 L N -0.651 120.504 121.223 -0.114 0.000 2.261 306 L HA -0.105 4.258 4.340 0.038 0.000 0.216 306 L C 2.367 179.204 176.870 -0.055 0.000 1.114 306 L CA 1.157 55.950 54.840 -0.078 0.000 0.777 306 L CB -0.226 41.778 42.059 -0.092 0.000 0.910 306 L HN 0.187 nan 8.230 nan 0.000 0.440 307 M N -0.937 118.619 119.600 -0.074 0.000 2.404 307 M HA 0.230 4.733 4.480 0.038 0.000 0.271 307 M C 0.697 176.959 176.300 -0.064 0.000 1.128 307 M CA -0.336 54.935 55.300 -0.049 0.000 0.982 307 M CB 0.327 32.904 32.600 -0.038 0.000 1.445 307 M HN 0.085 nan 8.290 nan 0.000 0.495 308 A N 0.740 123.506 122.820 -0.090 0.000 2.540 308 A HA 0.426 4.769 4.320 0.038 0.000 0.239 308 A C 1.419 178.969 177.584 -0.057 0.000 1.061 308 A CA 1.109 53.093 52.037 -0.088 0.000 0.758 308 A CB -0.362 18.578 19.000 -0.100 0.000 0.991 308 A HN 0.843 nan 8.150 nan 0.000 0.502 309 G N 1.956 110.728 108.800 -0.047 0.000 2.241 309 G HA2 -0.252 3.731 3.960 0.038 0.000 0.244 309 G HA3 -0.252 3.731 3.960 0.038 0.000 0.244 309 G C 0.360 175.239 174.900 -0.034 0.000 0.998 309 G CA 0.313 45.389 45.100 -0.040 0.000 0.621 309 G HN 0.879 nan 8.290 nan 0.000 0.519 310 N N -0.308 118.373 118.700 -0.031 0.000 2.354 310 N HA 0.427 5.190 4.740 0.038 0.000 0.246 310 N C -0.310 175.192 175.510 -0.013 0.000 1.285 310 N CA 0.450 53.488 53.050 -0.020 0.000 0.925 310 N CB 1.294 39.775 38.487 -0.011 0.000 1.174 310 N HN 0.094 nan 8.380 nan 0.000 0.478 311 V N 1.608 121.519 119.914 -0.005 0.000 2.555 311 V HA 0.331 4.474 4.120 0.038 0.000 0.302 311 V C -0.032 176.063 176.094 0.001 0.000 1.038 311 V CA -0.687 61.613 62.300 0.000 0.000 0.887 311 V CB 1.889 33.718 31.823 0.009 0.000 0.991 311 V HN 0.286 nan 8.190 nan 0.000 0.434 312 V N 3.505 123.418 119.914 -0.002 0.000 2.513 312 V HA 0.990 5.134 4.120 0.038 0.000 0.299 312 V C 0.555 176.647 176.094 -0.003 0.000 1.035 312 V CA 0.203 62.502 62.300 -0.003 0.000 0.889 312 V CB 1.474 33.292 31.823 -0.008 0.000 0.988 312 V HN 1.091 nan 8.190 nan 0.000 0.440 313 G N 3.276 112.074 108.800 -0.002 0.000 2.600 313 G HA2 0.471 4.454 3.960 0.038 0.000 0.293 313 G HA3 0.471 4.454 3.960 0.038 0.000 0.293 313 G C -1.541 173.357 174.900 -0.004 0.000 1.408 313 G CA -0.916 44.183 45.100 -0.003 0.000 0.782 313 G HN 0.509 nan 8.290 nan 0.000 0.482 314 K N 0.886 121.283 120.400 -0.004 0.000 2.218 314 K HA 0.363 4.706 4.320 0.038 0.000 0.276 314 K C -2.351 174.247 176.600 -0.003 0.000 1.022 314 K CA -1.326 54.958 56.287 -0.005 0.000 0.946 314 K CB 1.278 33.775 32.500 -0.005 0.000 1.000 314 K HN 0.115 nan 8.250 nan 0.000 0.468 315 P HA -0.148 nan 4.420 nan 0.000 0.261 315 P C 0.520 177.817 177.300 -0.005 0.000 1.165 315 P CA 1.186 64.284 63.100 -0.004 0.000 0.759 315 P CB 0.343 32.041 31.700 -0.004 0.000 0.772 316 G N 2.613 111.409 108.800 -0.007 0.000 2.184 316 G HA2 -0.308 3.675 3.960 0.038 0.000 0.264 316 G HA3 -0.308 3.675 3.960 0.038 0.000 0.264 316 G C 0.311 175.207 174.900 -0.007 0.000 0.975 316 G CA 0.122 45.217 45.100 -0.008 0.000 0.642 316 G HN 0.586 nan 8.290 nan 0.000 0.536 317 K N -0.420 119.978 120.400 -0.004 0.000 3.271 317 K HA 0.540 4.883 4.320 0.038 0.000 0.192 317 K C -0.578 176.023 176.600 0.001 0.000 1.108 317 K CA -0.363 55.924 56.287 -0.001 0.000 0.902 317 K CB 0.766 33.266 32.500 0.001 0.000 0.889 317 K HN 0.190 nan 8.250 nan 0.000 0.520 318 L N 0.500 121.723 121.223 -0.001 0.000 2.301 318 L HA 0.550 4.913 4.340 0.038 0.000 0.264 318 L C -2.357 174.516 176.870 0.005 0.000 1.016 318 L CA -2.071 52.771 54.840 0.003 0.000 0.821 318 L CB 1.164 43.223 42.059 -0.000 0.000 1.346 318 L HN 0.029 nan 8.230 nan 0.000 0.429 319 P HA 0.278 nan 4.420 nan 0.000 0.273 319 P C -2.597 174.702 177.300 -0.001 0.000 1.250 319 P CA -0.974 62.151 63.100 0.041 0.000 0.793 319 P CB -0.110 31.642 31.700 0.087 0.000 1.011 320 P HA 0.124 nan 4.420 nan 0.000 0.274 320 P C -0.903 176.247 177.300 -0.251 0.000 1.256 320 P CA -0.042 62.915 63.100 -0.239 0.000 0.795 320 P CB 0.399 31.802 31.700 -0.495 0.000 1.038 321 V N 0.745 120.453 119.914 -0.343 0.000 2.459 321 V HA 0.371 4.514 4.120 0.038 0.000 0.295 321 V C -0.889 175.013 176.094 -0.319 0.000 1.029 321 V CA -0.268 61.917 62.300 -0.192 0.000 0.874 321 V CB 0.937 32.698 31.823 -0.104 0.000 0.985 321 V HN 0.528 nan 8.190 nan 0.000 0.438 322 W N 2.301 123.572 121.300 -0.049 0.000 2.632 322 W HA 0.559 5.246 4.660 0.044 0.000 0.328 322 W C 0.737 177.223 176.519 -0.055 0.000 1.044 322 W CA -0.763 56.557 57.345 -0.042 0.000 1.225 322 W CB 1.110 30.548 29.460 -0.037 0.000 1.396 322 W HN 0.486 nan 8.180 nan 0.000 0.499 323 D N 0.683 121.185 120.400 0.169 0.000 2.327 323 D HA 0.002 4.665 4.640 0.038 0.000 0.205 323 D C 0.354 176.713 176.300 0.099 0.000 0.989 323 D CA 0.874 54.927 54.000 0.089 0.000 0.873 323 D CB 0.608 41.444 40.800 0.059 0.000 0.955 323 D HN 0.273 nan 8.370 nan 0.000 0.515 324 S N -0.486 115.308 115.700 0.157 0.000 2.579 324 S HA 0.674 5.167 4.470 0.038 0.000 0.272 324 S C -1.025 173.646 174.600 0.117 0.000 1.141 324 S CA -0.943 57.319 58.200 0.104 0.000 0.843 324 S CB 2.019 65.267 63.200 0.080 0.000 1.122 324 S HN -0.015 nan 8.310 nan 0.000 0.468 325 L N 1.212 122.433 121.223 -0.005 0.000 2.381 325 L HA 0.650 5.013 4.340 0.038 0.000 0.268 325 L C -0.127 176.679 176.870 -0.107 0.000 0.997 325 L CA -0.832 53.928 54.840 -0.133 0.000 0.818 325 L CB 2.228 44.144 42.059 -0.238 0.000 1.310 325 L HN 0.793 nan 8.230 nan 0.000 0.416 326 R N 3.143 123.559 120.500 -0.139 0.000 2.265 326 R HA 0.687 5.050 4.340 0.038 0.000 0.328 326 R C -1.661 174.558 176.300 -0.135 0.000 0.969 326 R CA -0.463 55.582 56.100 -0.092 0.000 0.832 326 R CB 0.805 31.076 30.300 -0.048 0.000 1.139 326 R HN 0.603 nan 8.270 nan 0.000 0.457 327 L N 3.449 124.605 121.223 -0.113 0.000 2.341 327 L HA 0.390 4.753 4.340 0.038 0.000 0.278 327 L C -0.108 176.694 176.870 -0.112 0.000 1.005 327 L CA -0.742 54.028 54.840 -0.117 0.000 0.818 327 L CB 2.041 44.033 42.059 -0.111 0.000 1.259 327 L HN 0.639 nan 8.230 nan 0.000 0.418 328 E N 2.728 122.865 120.200 -0.105 0.000 2.180 328 E HA 0.306 4.679 4.350 0.038 0.000 0.283 328 E C -1.226 175.221 176.600 -0.254 0.000 1.061 328 E CA -0.525 55.783 56.400 -0.154 0.000 0.861 328 E CB 1.197 30.852 29.700 -0.076 0.000 1.056 328 E HN 0.307 nan 8.360 nan 0.000 0.407 329 V N 5.763 125.467 119.914 -0.351 0.000 2.481 329 V HA 0.214 4.357 4.120 0.038 0.000 0.286 329 V C -0.219 175.478 176.094 -0.662 0.000 1.042 329 V CA -0.559 61.505 62.300 -0.393 0.000 0.928 329 V CB 1.394 33.075 31.823 -0.235 0.000 0.986 329 V HN 0.680 nan 8.190 nan 0.000 0.462 330 H N 4.906 123.707 119.070 -0.448 0.000 2.991 330 H HA 0.351 4.932 4.556 0.042 0.000 0.304 330 H C -0.957 174.131 175.328 -0.399 0.000 1.040 330 H CA -0.784 54.973 56.048 -0.484 0.000 1.410 330 H CB 1.533 30.784 29.762 -0.852 0.000 1.529 330 H HN 0.308 nan 8.280 nan 0.000 0.509 331 L N 3.247 124.396 121.223 -0.124 0.000 2.417 331 L HA 0.213 4.576 4.340 0.038 0.000 0.268 331 L C 0.914 177.787 176.870 0.005 0.000 1.158 331 L CA -0.130 54.676 54.840 -0.057 0.000 0.819 331 L CB 0.675 42.709 42.059 -0.041 0.000 1.112 331 L HN 0.429 nan 8.230 nan 0.000 0.458 332 L N 1.775 123.021 121.223 0.039 0.000 2.439 332 L HA 0.130 4.494 4.340 0.038 0.000 0.261 332 L C 1.578 178.481 176.870 0.054 0.000 1.153 332 L CA -0.295 54.588 54.840 0.072 0.000 0.808 332 L CB 0.952 43.064 42.059 0.088 0.000 1.126 332 L HN 0.672 nan 8.230 nan 0.000 0.460 333 E N 1.597 121.833 120.200 0.060 0.000 1.998 333 E HA -0.149 4.224 4.350 0.038 0.000 0.196 333 E C -0.236 176.392 176.600 0.046 0.000 1.003 333 E CA 0.810 57.239 56.400 0.048 0.000 0.829 333 E CB -0.004 29.727 29.700 0.051 0.000 0.777 333 E HN 0.558 nan 8.360 nan 0.000 0.460 334 R N -0.987 119.547 120.500 0.056 0.000 1.449 334 R HA -0.118 4.245 4.340 0.038 0.000 0.409 334 R C 0.130 176.458 176.300 0.046 0.000 1.293 334 R CA 0.389 56.525 56.100 0.060 0.000 1.031 334 R CB -1.901 28.437 30.300 0.062 0.000 3.144 334 R HN 0.255 nan 8.270 nan 0.000 0.495 335 V N 0.215 120.157 119.914 0.048 0.000 3.431 335 V HA 0.291 4.434 4.120 0.038 0.000 0.253 335 V C 1.118 177.225 176.094 0.022 0.000 1.184 335 V CA 0.791 63.110 62.300 0.032 0.000 1.104 335 V CB 0.598 32.439 31.823 0.030 0.000 0.799 335 V HN 0.425 nan 8.190 nan 0.000 0.462 340 Q N 1.159 120.961 119.800 0.003 0.000 1.786 340 Q HA -0.353 4.010 4.340 0.038 0.000 0.369 340 Q C 0.580 176.584 176.000 0.007 0.000 0.796 340 Q CA 3.381 59.186 55.803 0.004 0.000 0.877 340 Q CB -1.258 27.481 28.738 0.001 0.000 3.276 340 Q HN 2.066 nan 8.270 nan 0.000 0.718 341 E N 0.974 121.177 120.200 0.004 0.000 2.282 341 E HA -0.264 4.110 4.350 0.038 0.000 0.228 341 E C 0.870 177.477 176.600 0.012 0.000 1.314 341 E CA 1.186 57.589 56.400 0.006 0.000 0.716 341 E CB -1.562 28.139 29.700 0.003 0.000 1.167 341 E HN 0.387 nan 8.360 nan 0.000 0.372 342 L N 0.506 121.737 121.223 0.013 0.000 2.027 342 L HA -0.030 4.333 4.340 0.038 0.000 0.206 342 L C 1.266 178.147 176.870 0.019 0.000 1.074 342 L CA 1.684 56.536 54.840 0.019 0.000 0.745 342 L CB -0.359 41.711 42.059 0.018 0.000 0.898 342 L HN 0.094 nan 8.230 nan 0.000 0.433 343 K N 0.967 121.375 120.400 0.013 0.000 2.430 343 K HA 0.108 4.451 4.320 0.038 0.000 0.280 343 K C -0.603 176.004 176.600 0.011 0.000 1.063 343 K CA -0.168 56.126 56.287 0.011 0.000 1.071 343 K CB 0.386 32.890 32.500 0.007 0.000 0.899 343 K HN -0.112 nan 8.250 nan 0.000 0.473 344 V N 5.350 125.271 119.914 0.013 0.000 2.389 344 V HA -0.007 4.136 4.120 0.038 0.000 0.264 344 V C 0.508 176.605 176.094 0.005 0.000 1.049 344 V CA -0.442 61.865 62.300 0.012 0.000 0.932 344 V CB 0.431 32.263 31.823 0.016 0.000 1.011 344 V HN 0.645 nan 8.190 nan 0.000 0.475 345 E N 5.908 126.110 120.200 0.003 0.000 2.398 345 E HA 0.217 4.590 4.350 0.038 0.000 0.263 345 E C -2.199 174.398 176.600 -0.004 0.000 1.046 345 E CA -1.817 54.582 56.400 -0.001 0.000 0.908 345 E CB 0.088 29.787 29.700 -0.002 0.000 0.963 345 E HN 0.434 nan 8.360 nan 0.000 0.431 346 P HA 0.062 nan 4.420 nan 0.000 0.268 346 P C -0.093 177.200 177.300 -0.012 0.000 1.208 346 P CA 0.098 63.189 63.100 -0.015 0.000 0.777 346 P CB 0.417 32.106 31.700 -0.017 0.000 0.875 347 I N 2.245 122.805 120.570 -0.017 0.000 2.471 347 I HA 0.085 4.278 4.170 0.038 0.000 0.286 347 I C 0.904 177.015 176.117 -0.010 0.000 1.079 347 I CA 0.137 61.431 61.300 -0.011 0.000 1.398 347 I CB 0.174 38.163 38.000 -0.018 0.000 1.403 347 I HN 0.166 nan 8.210 nan 0.000 0.530 348 K N 6.007 126.405 120.400 -0.003 0.000 2.156 348 K HA 0.439 4.782 4.320 0.038 0.000 0.254 348 K C 0.030 176.630 176.600 0.000 0.000 0.950 348 K CA -1.024 55.261 56.287 -0.003 0.000 0.849 348 K CB 1.429 33.928 32.500 -0.002 0.000 1.100 348 K HN 0.443 nan 8.250 nan 0.000 0.434 349 R N 2.017 122.516 120.500 -0.002 0.000 2.698 349 R HA -0.081 4.282 4.340 0.038 0.000 0.266 349 R C -0.031 176.272 176.300 0.006 0.000 1.026 349 R CA 1.278 57.378 56.100 0.001 0.000 1.102 349 R CB 0.205 30.505 30.300 -0.001 0.000 0.978 349 R HN 0.761 nan 8.270 nan 0.000 0.436 350 K N -0.199 120.207 120.400 0.010 0.000 3.583 350 K HA -0.230 4.113 4.320 0.038 0.000 0.287 350 K C -0.043 176.570 176.600 0.022 0.000 1.269 350 K CA 1.550 57.846 56.287 0.015 0.000 0.998 350 K CB -0.729 31.778 32.500 0.011 0.000 1.284 350 K HN 0.731 nan 8.250 nan 0.000 0.472 351 E N 1.376 121.591 120.200 0.025 0.000 2.383 351 E HA 0.197 4.570 4.350 0.038 0.000 0.264 351 E C -0.766 175.872 176.600 0.063 0.000 1.050 351 E CA -0.182 56.242 56.400 0.039 0.000 0.896 351 E CB 0.866 30.588 29.700 0.037 0.000 0.982 351 E HN 0.044 nan 8.360 nan 0.000 0.424 352 V N 6.114 126.088 119.914 0.099 0.000 2.328 352 V HA 0.278 4.421 4.120 0.038 0.000 0.278 352 V C 0.031 176.288 176.094 0.271 0.000 1.021 352 V CA -0.425 61.966 62.300 0.152 0.000 0.838 352 V CB 0.732 32.657 31.823 0.170 0.000 0.999 352 V HN 0.558 nan 8.190 nan 0.000 0.447 353 L N 4.685 126.015 121.223 0.178 0.000 2.332 353 L HA 0.640 5.004 4.340 0.038 0.000 0.269 353 L C -0.633 176.148 176.870 -0.149 0.000 1.016 353 L CA -0.972 53.966 54.840 0.163 0.000 0.809 353 L CB 1.802 43.901 42.059 0.067 0.000 1.280 353 L HN 0.414 nan 8.230 nan 0.000 0.447 354 L N 2.144 123.091 121.223 -0.461 0.000 2.287 354 L HA 0.546 4.909 4.340 0.038 0.000 0.287 354 L C -0.985 175.665 176.870 -0.367 0.000 1.022 354 L CA 0.019 54.394 54.840 -0.775 0.000 0.814 354 L CB 1.073 42.195 42.059 -1.563 0.000 1.217 354 L HN 0.340 nan 8.230 nan 0.000 0.420 355 L N 5.275 126.333 121.223 -0.274 0.000 2.329 355 L HA 0.589 4.952 4.340 0.038 0.000 0.279 355 L C -0.346 176.431 176.870 -0.156 0.000 1.014 355 L CA -0.587 54.152 54.840 -0.169 0.000 0.814 355 L CB 1.621 43.604 42.059 -0.128 0.000 1.257 355 L HN 0.594 nan 8.230 nan 0.000 0.424 356 N N 2.149 120.781 118.700 -0.114 0.000 2.346 356 N HA 0.489 5.252 4.740 0.038 0.000 0.289 356 N C -1.635 173.834 175.510 -0.070 0.000 1.027 356 N CA -0.229 52.764 53.050 -0.094 0.000 0.864 356 N CB 3.315 41.750 38.487 -0.086 0.000 1.370 356 N HN 0.239 nan 8.380 nan 0.000 0.481 357 V N 2.089 121.965 119.914 -0.064 0.000 2.567 357 V HA 0.609 4.752 4.120 0.038 0.000 0.298 357 V C 0.622 176.693 176.094 -0.038 0.000 1.047 357 V CA 0.555 62.824 62.300 -0.052 0.000 0.880 357 V CB 0.609 32.394 31.823 -0.063 0.000 1.009 357 V HN 0.973 nan 8.190 nan 0.000 0.429 358 G N 5.595 114.377 108.800 -0.029 0.000 2.556 358 G HA2 -0.329 3.654 3.960 0.038 0.000 0.283 358 G HA3 -0.329 3.654 3.960 0.038 0.000 0.283 358 G C 0.863 175.753 174.900 -0.017 0.000 1.177 358 G CA 1.022 46.112 45.100 -0.016 0.000 0.978 358 G HN 1.953 nan 8.290 nan 0.000 0.554 359 T N -0.835 113.712 114.554 -0.012 0.000 3.069 359 T HA 0.684 5.057 4.350 0.038 0.000 0.252 359 T C 0.951 175.632 174.700 -0.032 0.000 1.053 359 T CA 1.383 63.475 62.100 -0.013 0.000 0.964 359 T CB 0.279 69.147 68.868 0.000 0.000 1.005 359 T HN 1.939 nan 8.240 nan 0.000 0.532 360 A N 1.611 124.407 122.820 -0.039 0.000 2.322 360 A HA 0.754 5.098 4.320 0.038 0.000 0.269 360 A C 0.231 177.772 177.584 -0.072 0.000 1.094 360 A CA -0.878 51.126 52.037 -0.055 0.000 0.807 360 A CB 0.547 19.515 19.000 -0.054 0.000 1.047 360 A HN 0.537 nan 8.150 nan 0.000 0.487 361 R N 0.409 120.857 120.500 -0.085 0.000 2.564 361 R HA 0.598 4.961 4.340 0.038 0.000 0.284 361 R C -1.427 174.800 176.300 -0.122 0.000 1.031 361 R CA -0.015 56.017 56.100 -0.113 0.000 0.904 361 R CB 1.938 32.169 30.300 -0.115 0.000 1.199 361 R HN 0.873 nan 8.270 nan 0.000 0.443 362 T N 3.524 117.989 114.554 -0.148 0.000 2.885 362 T HA 0.369 4.742 4.350 0.038 0.000 0.322 362 T C -0.815 173.780 174.700 -0.174 0.000 1.387 362 T CA -0.626 61.393 62.100 -0.135 0.000 1.041 362 T CB 1.318 70.124 68.868 -0.102 0.000 1.287 362 T HN 0.536 nan 8.240 nan 0.000 0.491 363 M N 2.068 121.583 119.600 -0.143 0.000 2.247 363 M HA 0.586 5.089 4.480 0.038 0.000 0.326 363 M C 0.685 176.941 176.300 -0.073 0.000 1.134 363 M CA -0.147 55.070 55.300 -0.139 0.000 1.136 363 M CB 1.173 33.746 32.600 -0.045 0.000 1.454 363 M HN 0.784 nan 8.290 nan 0.000 0.467 364 G N 1.763 110.534 108.800 -0.048 0.000 2.682 364 G HA2 0.608 4.591 3.960 0.038 0.000 0.300 364 G HA3 0.608 4.591 3.960 0.038 0.000 0.300 364 G C -2.315 172.593 174.900 0.013 0.000 1.391 364 G CA -0.609 44.479 45.100 -0.021 0.000 0.990 364 G HN 0.590 nan 8.290 nan 0.000 0.501 365 L N 2.656 123.889 121.223 0.015 0.000 2.272 365 L HA 0.598 4.961 4.340 0.038 0.000 0.289 365 L C -0.023 176.855 176.870 0.014 0.000 1.032 365 L CA -0.631 54.224 54.840 0.025 0.000 0.810 365 L CB 1.640 43.714 42.059 0.025 0.000 1.205 365 L HN 0.280 nan 8.230 nan 0.000 0.422 366 V N 5.043 124.967 119.914 0.016 0.000 2.446 366 V HA 0.131 4.274 4.120 0.038 0.000 0.276 366 V C 1.327 177.424 176.094 0.005 0.000 1.030 366 V CA 0.749 63.053 62.300 0.005 0.000 1.033 366 V CB 0.450 32.276 31.823 0.005 0.000 0.993 366 V HN 0.995 nan 8.190 nan 0.000 0.477 367 T N 0.866 115.422 114.554 0.003 0.000 3.001 367 T HA 0.421 4.794 4.350 0.038 0.000 0.251 367 T C 0.631 175.332 174.700 0.001 0.000 1.040 367 T CA 0.400 62.503 62.100 0.005 0.000 0.985 367 T CB 0.564 69.437 68.868 0.009 0.000 1.011 367 T HN 0.914 nan 8.240 nan 0.000 0.509 368 G N 0.588 109.386 108.800 -0.004 0.000 2.703 368 G HA2 0.596 4.579 3.960 0.038 0.000 0.294 368 G HA3 0.596 4.579 3.960 0.038 0.000 0.294 368 G C -1.956 172.935 174.900 -0.015 0.000 1.451 368 G CA -0.953 44.143 45.100 -0.007 0.000 0.869 368 G HN 0.306 nan 8.290 nan 0.000 0.516 369 L N 0.543 121.756 121.223 -0.017 0.000 2.342 369 L HA 0.892 5.256 4.340 0.038 0.000 0.271 369 L C 0.699 177.553 176.870 -0.026 0.000 1.008 369 L CA -0.738 54.088 54.840 -0.024 0.000 0.818 369 L CB 2.272 44.318 42.059 -0.022 0.000 1.296 369 L HN 0.835 nan 8.230 nan 0.000 0.427 370 G N 0.621 109.400 108.800 -0.036 0.000 2.921 370 G HA2 0.332 4.315 3.960 0.038 0.000 0.291 370 G HA3 0.332 4.315 3.960 0.038 0.000 0.291 370 G C -1.585 173.288 174.900 -0.045 0.000 1.370 370 G CA -0.688 44.390 45.100 -0.036 0.000 0.847 370 G HN 0.449 nan 8.290 nan 0.000 0.532 371 K N 0.953 121.327 120.400 -0.043 0.000 2.336 371 K HA 0.193 4.536 4.320 0.038 0.000 0.290 371 K C -0.455 176.100 176.600 -0.075 0.000 1.067 371 K CA 0.180 56.437 56.287 -0.050 0.000 0.962 371 K CB -0.051 32.426 32.500 -0.038 0.000 1.008 371 K HN 0.412 nan 8.250 nan 0.000 0.467 372 D N 2.204 122.548 120.400 -0.093 0.000 2.751 372 D HA -0.223 4.440 4.640 0.038 0.000 0.233 372 D C -0.526 175.677 176.300 -0.161 0.000 1.149 372 D CA 1.434 55.346 54.000 -0.146 0.000 0.682 372 D CB -0.607 40.089 40.800 -0.174 0.000 1.068 372 D HN 0.835 nan 8.370 nan 0.000 0.429 373 E N 0.094 120.226 120.200 -0.114 0.000 2.372 373 E HA 0.565 4.938 4.350 0.038 0.000 0.279 373 E C -0.848 175.706 176.600 -0.077 0.000 0.946 373 E CA -0.960 55.379 56.400 -0.102 0.000 0.769 373 E CB 2.148 31.799 29.700 -0.081 0.000 1.230 373 E HN 0.238 nan 8.360 nan 0.000 0.442 374 I N -0.598 119.928 120.570 -0.075 0.000 2.865 374 I HA 0.681 4.874 4.170 0.038 0.000 0.302 374 I C -1.093 174.994 176.117 -0.050 0.000 1.140 374 I CA -1.000 60.267 61.300 -0.055 0.000 1.021 374 I CB 2.277 40.245 38.000 -0.053 0.000 1.233 374 I HN 0.470 nan 8.210 nan 0.000 0.427 375 E N 3.046 123.226 120.200 -0.034 0.000 2.171 375 E HA 0.697 5.070 4.350 0.038 0.000 0.271 375 E C -1.715 174.873 176.600 -0.021 0.000 0.916 375 E CA -0.617 55.767 56.400 -0.026 0.000 0.774 375 E CB 2.087 31.782 29.700 -0.010 0.000 1.128 375 E HN 0.565 nan 8.360 nan 0.000 0.403 376 V N 4.190 124.089 119.914 -0.024 0.000 2.577 376 V HA 0.362 4.505 4.120 0.038 0.000 0.303 376 V C -0.637 175.454 176.094 -0.004 0.000 1.042 376 V CA -1.086 61.204 62.300 -0.018 0.000 0.872 376 V CB 1.737 33.540 31.823 -0.034 0.000 0.998 376 V HN 0.562 nan 8.190 nan 0.000 0.423 377 K N 4.952 125.355 120.400 0.005 0.000 2.258 377 K HA 0.555 4.898 4.320 0.038 0.000 0.284 377 K C -0.833 175.771 176.600 0.007 0.000 1.051 377 K CA -0.048 56.248 56.287 0.015 0.000 0.923 377 K CB 0.474 32.985 32.500 0.019 0.000 1.046 377 K HN 0.617 nan 8.250 nan 0.000 0.474 378 L N 4.493 125.720 121.223 0.008 0.000 2.375 378 L HA 0.275 4.638 4.340 0.038 0.000 0.271 378 L C 1.611 178.479 176.870 -0.004 0.000 1.107 378 L CA -0.409 54.425 54.840 -0.009 0.000 0.806 378 L CB 1.388 43.437 42.059 -0.018 0.000 1.146 378 L HN 0.795 nan 8.230 nan 0.000 0.447 379 Q N 2.015 121.808 119.800 -0.012 0.000 2.083 379 Q HA -0.010 4.353 4.340 0.038 0.000 0.198 379 Q C 0.035 176.038 176.000 0.005 0.000 0.969 379 Q CA 1.016 56.822 55.803 0.005 0.000 0.838 379 Q CB 0.491 29.230 28.738 0.002 0.000 0.900 379 Q HN 0.460 nan 8.270 nan 0.000 0.436 380 I N 2.129 122.673 120.570 -0.043 0.000 2.466 380 I HA 0.405 4.598 4.170 0.038 0.000 0.289 380 I C -2.402 173.602 176.117 -0.189 0.000 1.026 380 I CA -2.896 58.334 61.300 -0.117 0.000 1.078 380 I CB 1.282 39.217 38.000 -0.109 0.000 1.249 380 I HN -0.012 nan 8.210 nan 0.000 0.429 381 P HA 0.178 nan 4.420 nan 0.000 0.270 381 P C -0.626 176.562 177.300 -0.187 0.000 1.223 381 P CA -0.062 62.911 63.100 -0.211 0.000 0.785 381 P CB 0.677 32.212 31.700 -0.274 0.000 0.923 382 V N -1.009 118.883 119.914 -0.037 0.000 2.962 382 V HA 0.551 4.695 4.120 0.038 0.000 0.313 382 V C -0.856 175.303 176.094 0.108 0.000 1.099 382 V CA -1.008 61.291 62.300 -0.002 0.000 0.971 382 V CB 1.727 33.549 31.823 -0.000 0.000 1.028 382 V HN 0.706 nan 8.190 nan 0.000 0.430 383 C N 4.218 123.561 119.300 0.071 0.000 2.255 383 C HA 0.963 5.446 4.460 0.038 0.000 0.326 383 C C 0.385 175.462 174.990 0.144 0.000 1.258 383 C CA 0.750 59.831 59.018 0.105 0.000 1.676 383 C CB -0.820 26.942 27.740 0.036 0.000 2.314 383 C HN 1.793 nan 8.230 nan 0.000 0.509 384 A N 5.360 128.343 122.820 0.272 0.000 2.586 384 A HA 0.761 5.104 4.320 0.038 0.000 0.290 384 A C -1.455 176.341 177.584 0.352 0.000 1.086 384 A CA -0.472 51.696 52.037 0.218 0.000 0.665 384 A CB 1.043 20.098 19.000 0.091 0.000 1.279 384 A HN 0.716 nan 8.150 nan 0.000 0.423 385 E N 0.452 120.773 120.200 0.201 0.000 2.222 385 E HA 0.483 4.856 4.350 0.038 0.000 0.272 385 E C -2.598 174.103 176.600 0.167 0.000 0.982 385 E CA -1.790 54.739 56.400 0.216 0.000 0.842 385 E CB 1.098 30.869 29.700 0.117 0.000 1.144 385 E HN 0.301 nan 8.360 nan 0.000 0.397 386 P HA 0.046 nan 4.420 nan 0.000 0.268 386 P C 0.678 178.004 177.300 0.042 0.000 1.205 386 P CA 0.875 64.041 63.100 0.110 0.000 0.771 386 P CB 0.470 32.281 31.700 0.186 0.000 0.858 387 G N 1.441 110.236 108.800 -0.008 0.000 2.241 387 G HA2 -0.194 3.789 3.960 0.038 0.000 0.244 387 G HA3 -0.194 3.789 3.960 0.038 0.000 0.244 387 G C 0.061 174.959 174.900 -0.004 0.000 0.998 387 G CA -0.248 44.855 45.100 0.005 0.000 0.621 387 G HN 0.504 nan 8.290 nan 0.000 0.519 388 D N 0.564 120.952 120.400 -0.020 0.000 2.382 388 D HA 0.417 5.081 4.640 0.038 0.000 0.240 388 D C 0.880 177.164 176.300 -0.027 0.000 1.146 388 D CA 0.014 53.999 54.000 -0.024 0.000 0.897 388 D CB 0.530 41.315 40.800 -0.026 0.000 1.197 388 D HN 0.339 nan 8.370 nan 0.000 0.432 389 R N 0.862 121.350 120.500 -0.019 0.000 2.349 389 R HA 0.434 4.798 4.340 0.038 0.000 0.299 389 R C -1.122 175.177 176.300 -0.002 0.000 1.027 389 R CA -0.580 55.525 56.100 0.008 0.000 0.958 389 R CB 0.786 31.055 30.300 -0.052 0.000 1.047 389 R HN 0.150 nan 8.270 nan 0.000 0.468 390 V N 3.337 123.274 119.914 0.038 0.000 2.444 390 V HA 0.398 4.541 4.120 0.038 0.000 0.294 390 V C -0.089 176.037 176.094 0.054 0.000 1.022 390 V CA -1.014 61.288 62.300 0.004 0.000 0.850 390 V CB 1.576 33.373 31.823 -0.043 0.000 0.992 390 V HN 0.921 nan 8.190 nan 0.000 0.426 391 A N 6.353 129.184 122.820 0.019 0.000 2.409 391 A HA 0.738 5.082 4.320 0.038 0.000 0.262 391 A C -0.339 177.249 177.584 0.006 0.000 1.113 391 A CA -0.108 51.951 52.037 0.037 0.000 0.790 391 A CB -0.018 18.980 19.000 -0.005 0.000 1.046 391 A HN 0.786 nan 8.150 nan 0.000 0.496 392 I N 2.234 122.823 120.570 0.032 0.000 2.362 392 I HA 0.314 4.507 4.170 0.038 0.000 0.289 392 I C 0.081 176.218 176.117 0.032 0.000 0.994 392 I CA 0.039 61.343 61.300 0.007 0.000 1.158 392 I CB 1.870 39.874 38.000 0.006 0.000 1.315 392 I HN 0.518 nan 8.210 nan 0.000 0.451 393 S N 5.797 121.515 115.700 0.029 0.000 2.536 393 S HA 0.588 5.081 4.470 0.038 0.000 0.298 393 S C -0.558 174.235 174.600 0.323 0.000 1.083 393 S CA -0.762 57.522 58.200 0.139 0.000 0.995 393 S CB 2.266 65.534 63.200 0.114 0.000 1.058 393 S HN 0.580 nan 8.310 nan 0.000 0.488 394 R N 1.745 122.458 120.500 0.356 0.000 2.562 394 R HA 0.331 4.694 4.340 0.038 0.000 0.298 394 R C -0.790 175.615 176.300 0.175 0.000 0.961 394 R CA -0.552 55.742 56.100 0.323 0.000 0.881 394 R CB 1.002 31.382 30.300 0.135 0.000 1.159 394 R HN 0.672 nan 8.270 nan 0.000 0.450 395 Q N 5.055 124.708 119.800 -0.245 0.000 2.324 395 Q HA 0.142 4.505 4.340 0.038 0.000 0.257 395 Q C -0.566 175.236 176.000 -0.330 0.000 1.080 395 Q CA -0.232 55.129 55.803 -0.737 0.000 0.907 395 Q CB 0.569 28.528 28.738 -1.297 0.000 1.274 395 Q HN 0.460 nan 8.270 nan 0.000 0.434 396 I N 4.876 125.316 120.570 -0.217 0.000 2.291 396 I HA 0.187 4.380 4.170 0.038 0.000 0.290 396 I C 1.318 177.352 176.117 -0.138 0.000 1.050 396 I CA 0.558 61.783 61.300 -0.125 0.000 1.245 396 I CB -0.070 37.896 38.000 -0.057 0.000 1.405 396 I HN 1.000 nan 8.210 nan 0.000 0.478 397 G N 6.172 114.895 108.800 -0.129 0.000 5.359 397 G HA2 -0.365 3.618 3.960 0.038 0.000 0.333 397 G HA3 -0.365 3.618 3.960 0.038 0.000 0.333 397 G C 0.609 175.420 174.900 -0.148 0.000 1.365 397 G CA 0.908 45.941 45.100 -0.112 0.000 1.008 397 G HN 0.830 nan 8.290 nan 0.000 0.816 398 S N -0.768 114.837 115.700 -0.158 0.000 2.976 398 S HA 0.540 5.033 4.470 0.038 0.000 0.252 398 S C 0.193 174.674 174.600 -0.198 0.000 0.940 398 S CA 0.294 58.389 58.200 -0.176 0.000 1.283 398 S CB 0.690 63.828 63.200 -0.103 0.000 1.194 398 S HN 0.879 nan 8.310 nan 0.000 0.662 399 R N 0.214 120.588 120.500 -0.210 0.000 2.574 399 R HA 0.409 4.772 4.340 0.038 0.000 0.288 399 R C -1.680 174.526 176.300 -0.156 0.000 1.004 399 R CA -0.507 55.508 56.100 -0.142 0.000 0.895 399 R CB 1.269 31.548 30.300 -0.035 0.000 1.191 399 R HN 0.310 nan 8.270 nan 0.000 0.444 400 W N 2.240 123.540 121.300 0.001 0.000 2.253 400 W HA 0.211 4.892 4.660 0.035 0.000 0.322 400 W C 0.527 177.046 176.519 0.001 0.000 1.342 400 W CA -0.001 57.344 57.345 -0.000 0.000 1.218 400 W CB 0.541 29.999 29.460 -0.003 0.000 1.205 400 W HN 0.076 nan 8.180 nan 0.000 0.551 401 R N 2.529 123.181 120.500 0.252 0.000 2.561 401 R HA 0.404 4.767 4.340 0.038 0.000 0.297 401 R C -1.235 175.151 176.300 0.143 0.000 0.969 401 R CA -1.299 54.890 56.100 0.149 0.000 0.879 401 R CB 1.115 31.467 30.300 0.086 0.000 1.178 401 R HN 0.401 nan 8.270 nan 0.000 0.445 402 L N 5.113 126.394 121.223 0.096 0.000 2.462 402 L HA 0.217 4.580 4.340 0.038 0.000 0.272 402 L C 0.801 177.714 176.870 0.072 0.000 1.166 402 L CA 0.736 55.619 54.840 0.072 0.000 0.880 402 L CB 0.366 42.446 42.059 0.035 0.000 1.142 402 L HN 0.864 nan 8.230 nan 0.000 0.473 403 I N 1.148 121.761 120.570 0.072 0.000 4.403 403 I HA 0.674 4.867 4.170 0.038 0.000 0.331 403 I C 0.658 176.806 176.117 0.052 0.000 1.327 403 I CA 0.318 61.653 61.300 0.059 0.000 1.175 403 I CB 0.304 38.335 38.000 0.051 0.000 1.165 403 I HN 0.624 nan 8.210 nan 0.000 0.413 404 G N 1.267 110.109 108.800 0.070 0.000 2.336 404 G HA2 0.344 4.327 3.960 0.038 0.000 0.286 404 G HA3 0.344 4.327 3.960 0.038 0.000 0.286 404 G C -2.044 172.943 174.900 0.146 0.000 1.269 404 G CA -0.162 44.985 45.100 0.078 0.000 0.873 404 G HN 0.394 nan 8.290 nan 0.000 0.494 405 Y N -1.699 118.624 120.300 0.037 0.000 2.597 405 Y HA 0.840 5.389 4.550 -0.001 0.000 0.340 405 Y C 0.068 175.998 175.900 0.050 0.000 1.097 405 Y CA -0.869 57.245 58.100 0.023 0.000 1.037 405 Y CB 1.375 39.842 38.460 0.011 0.000 1.305 405 Y HN 1.257 nan 8.280 nan 0.000 0.463 406 G N 1.770 110.642 108.800 0.119 0.000 2.533 406 G HA2 0.679 4.662 3.960 0.038 0.000 0.304 406 G HA3 0.679 4.662 3.960 0.038 0.000 0.304 406 G C -1.833 173.142 174.900 0.125 0.000 1.263 406 G CA -1.084 44.034 45.100 0.031 0.000 0.964 406 G HN 0.540 nan 8.290 nan 0.000 0.479 407 I N 1.418 122.038 120.570 0.083 0.000 2.378 407 I HA 0.317 4.510 4.170 0.038 0.000 0.291 407 I C 0.369 176.456 176.117 -0.051 0.000 0.992 407 I CA -0.890 60.447 61.300 0.061 0.000 1.154 407 I CB 1.449 39.519 38.000 0.116 0.000 1.315 407 I HN 0.333 nan 8.210 nan 0.000 0.448 408 I N 6.525 127.021 120.570 -0.123 0.000 2.598 408 I HA 0.010 4.203 4.170 0.038 0.000 0.284 408 I C 0.681 176.681 176.117 -0.195 0.000 1.140 408 I CA 0.348 61.489 61.300 -0.264 0.000 1.420 408 I CB 0.169 37.907 38.000 -0.437 0.000 1.387 408 I HN 0.438 nan 8.210 nan 0.000 0.553 409 K N 6.102 126.385 120.400 -0.194 0.000 2.281 409 K HA 0.535 4.878 4.320 0.038 0.000 0.242 409 K C -0.572 176.011 176.600 -0.029 0.000 0.971 409 K CA -0.890 55.350 56.287 -0.078 0.000 0.834 409 K CB 2.002 34.475 32.500 -0.044 0.000 1.181 409 K HN 0.487 nan 8.250 nan 0.000 0.435 410 E N 0.000 120.249 120.200 0.082 0.000 2.725 410 E HA 0.000 4.373 4.350 0.038 0.000 0.291 410 E CA 0.000 56.516 56.400 0.194 0.000 0.976 410 E CB 0.000 29.814 29.700 0.190 0.000 0.812 410 E HN 0.000 nan 8.360 nan 0.000 0.440