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 3q2k_1_I DATA FIRST_RESID 9 DATA SEQUENCE RKIRFGLVGC GRISKNHIGA IAQHGDRAEL VEICDTNPEA LQAAEAATGA DATA SEQUENCE RPFSSLSDML AQGNADALVL ATPSGLHPWQ AIEVAQAGRH VVSEKPMATR DATA SEQUENCE WEDGKRMVKA CDEAGVRLFV VKQNRRNATL QLVKKAIEQG RFGRIYMVTV DATA SEQUENCE NVFWTRPQEY YDAARWRGKW EWDGGAFMNQ ASHYVDLLDW LVGPVESVYA DATA SEQUENCE YTATLARRIE AEDTGVAALR WRHGAMGSIN VTMLTYPQNL EGSITILGEK DATA SEQUENCE GTVRVGGVAV NRIDEWKFAE PHPDDDKIRE ANYETTSVYG FGHPLYYDNV DATA SEQUENCE INCLRGDCEP ETDGREGLQS LALLTAIYRS ARDGVRIPLP LD 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.306 176.300 0.009 0.000 0.893 9 R CA 0.000 56.105 56.100 0.008 0.000 0.921 9 R CB 0.000 30.302 30.300 0.004 0.000 0.687 10 K N 0.694 121.101 120.400 0.011 0.000 2.144 10 K HA 0.373 4.693 4.320 -0.000 0.000 0.270 10 K C 0.019 176.614 176.600 -0.008 0.000 1.005 10 K CA -0.824 55.473 56.287 0.017 0.000 0.932 10 K CB 0.794 33.314 32.500 0.033 0.000 1.021 10 K HN 0.289 nan 8.250 nan 0.000 0.462 11 I N 3.621 124.180 120.570 -0.017 0.000 2.587 11 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 11 I C 0.552 176.587 176.117 -0.137 0.000 1.134 11 I CA 0.537 61.763 61.300 -0.123 0.000 1.410 11 I CB 0.029 37.921 38.000 -0.180 0.000 1.392 11 I HN 0.436 nan 8.210 nan 0.000 0.545 12 R N 6.176 126.576 120.500 -0.166 0.000 2.234 12 R HA 0.398 4.738 4.340 -0.000 0.000 0.324 12 R C -0.975 175.200 176.300 -0.209 0.000 1.054 12 R CA -0.323 55.718 56.100 -0.099 0.000 0.912 12 R CB 0.646 30.919 30.300 -0.045 0.000 1.030 12 R HN 0.261 nan 8.270 nan 0.000 0.455 13 F N 0.408 120.381 119.950 0.039 0.000 2.450 13 F HA 0.488 5.015 4.527 -0.000 0.000 0.332 13 F C 1.097 176.926 175.800 0.048 0.000 1.093 13 F CA -0.329 57.703 58.000 0.053 0.000 1.003 13 F CB 2.001 41.031 39.000 0.050 0.000 1.151 13 F HN 0.503 nan 8.300 nan 0.000 0.474 14 G N 1.848 110.804 108.800 0.260 0.000 2.489 14 G HA2 0.655 4.615 3.960 -0.000 0.000 0.327 14 G HA3 0.655 4.615 3.960 -0.000 0.000 0.327 14 G C -2.207 172.790 174.900 0.162 0.000 1.189 14 G CA -0.673 44.532 45.100 0.175 0.000 0.962 14 G HN 0.591 nan 8.290 nan 0.000 0.486 15 L N 0.608 121.892 121.223 0.102 0.000 2.410 15 L HA 0.729 5.069 4.340 -0.000 0.000 0.270 15 L C -1.032 175.856 176.870 0.030 0.000 0.983 15 L CA -0.659 54.209 54.840 0.047 0.000 0.822 15 L CB 2.427 44.500 42.059 0.023 0.000 1.285 15 L HN 0.335 nan 8.230 nan 0.000 0.409 16 V N 4.167 124.077 119.914 -0.007 0.000 2.409 16 V HA 0.872 4.992 4.120 -0.000 0.000 0.291 16 V C 0.358 176.437 176.094 -0.024 0.000 1.020 16 V CA -0.073 62.225 62.300 -0.004 0.000 0.848 16 V CB 0.920 32.736 31.823 -0.011 0.000 0.990 16 V HN 1.123 nan 8.190 nan 0.000 0.430 17 G N 3.599 112.393 108.800 -0.010 0.000 3.405 17 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.676 17 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.676 17 G C -0.406 174.493 174.900 -0.002 0.000 1.039 17 G CA -0.441 44.650 45.100 -0.015 0.000 0.855 17 G HN 0.930 nan 8.290 nan 0.000 0.443 18 C N 3.627 122.934 119.300 0.012 0.000 2.364 18 C HA 0.755 5.215 4.460 -0.000 0.000 0.405 18 C C 1.538 176.548 174.990 0.033 0.000 1.122 18 C CA 0.066 59.097 59.018 0.021 0.000 1.601 18 C CB -0.670 27.081 27.740 0.018 0.000 1.601 18 C HN 1.175 nan 8.230 nan 0.000 0.509 19 G N 0.813 109.644 108.800 0.050 0.000 3.122 19 G HA2 0.349 4.309 3.960 -0.000 0.000 0.180 19 G HA3 0.349 4.309 3.960 -0.000 0.000 0.180 19 G C 0.841 175.791 174.900 0.084 0.000 1.279 19 G CA -0.470 44.674 45.100 0.072 0.000 0.987 19 G HN 0.410 nan 8.290 nan 0.000 0.589 20 R N -1.244 119.320 120.500 0.107 0.000 2.127 20 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 20 R C 2.022 178.384 176.300 0.103 0.000 1.134 20 R CA 1.483 57.642 56.100 0.099 0.000 0.975 20 R CB -0.251 30.117 30.300 0.114 0.000 0.865 20 R HN 0.331 nan 8.270 nan 0.000 0.447 21 I N 0.625 121.277 120.570 0.138 0.000 3.603 21 I HA -0.037 4.133 4.170 -0.000 0.000 0.297 21 I C 1.561 177.781 176.117 0.172 0.000 1.269 21 I CA 0.510 61.900 61.300 0.151 0.000 1.361 21 I CB 0.311 38.455 38.000 0.239 0.000 1.063 21 I HN 0.168 nan 8.210 nan 0.000 0.448 22 S N 0.660 116.440 115.700 0.135 0.000 2.368 22 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 22 S C 1.924 176.566 174.600 0.069 0.000 1.030 22 S CA 1.302 59.571 58.200 0.115 0.000 0.999 22 S CB -0.679 62.552 63.200 0.052 0.000 0.844 22 S HN 0.471 nan 8.310 nan 0.000 0.459 23 K N 1.913 122.327 120.400 0.022 0.000 2.211 23 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 23 K C 1.996 178.547 176.600 -0.082 0.000 1.047 23 K CA 1.254 57.525 56.287 -0.027 0.000 0.935 23 K CB -0.360 32.126 32.500 -0.023 0.000 0.728 23 K HN 0.400 nan 8.250 nan 0.000 0.452 24 N N 0.126 118.753 118.700 -0.121 0.000 2.270 24 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 24 N C 1.571 176.869 175.510 -0.352 0.000 1.016 24 N CA 0.835 53.707 53.050 -0.296 0.000 0.870 24 N CB 0.094 38.222 38.487 -0.597 0.000 0.979 24 N HN 0.374 nan 8.380 nan 0.000 0.431 25 H N 1.065 120.019 119.070 -0.194 0.000 2.294 25 H HA 0.075 4.631 4.556 -0.000 0.000 0.306 25 H C 2.345 177.538 175.328 -0.226 0.000 1.065 25 H CA 0.584 56.567 56.048 -0.108 0.000 1.343 25 H CB -0.125 29.641 29.762 0.006 0.000 1.396 25 H HN 0.091 nan 8.280 nan 0.000 0.506 26 I N 0.661 121.207 120.570 -0.040 0.000 2.121 26 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 26 I C 2.807 178.836 176.117 -0.147 0.000 1.047 26 I CA 1.659 62.899 61.300 -0.100 0.000 1.308 26 I CB -0.682 37.282 38.000 -0.060 0.000 1.015 26 I HN 0.308 nan 8.210 nan 0.000 0.410 27 G N -0.031 108.683 108.800 -0.143 0.000 2.446 27 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 27 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 27 G C 1.784 176.593 174.900 -0.151 0.000 1.168 27 G CA 0.948 45.954 45.100 -0.157 0.000 0.771 27 G HN 0.555 nan 8.290 nan 0.000 0.551 28 A N 0.270 122.988 122.820 -0.169 0.000 1.968 28 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 28 A C 2.392 179.845 177.584 -0.218 0.000 1.169 28 A CA 1.023 52.990 52.037 -0.118 0.000 0.638 28 A CB -0.212 18.791 19.000 0.005 0.000 0.812 28 A HN 0.390 nan 8.150 nan 0.000 0.446 29 I N -0.553 119.742 120.570 -0.458 0.000 2.277 29 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 29 I C 2.998 179.026 176.117 -0.149 0.000 1.094 29 I CA 0.836 61.844 61.300 -0.487 0.000 1.393 29 I CB -0.461 37.185 38.000 -0.590 0.000 1.078 29 I HN 0.343 nan 8.210 nan 0.000 0.417 30 A N 0.570 123.317 122.820 -0.122 0.000 1.873 30 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 30 A C 2.233 179.792 177.584 -0.042 0.000 1.193 30 A CA 2.113 54.112 52.037 -0.063 0.000 0.629 30 A CB -1.014 17.942 19.000 -0.073 0.000 0.826 30 A HN 0.542 nan 8.150 nan 0.000 0.447 31 Q N -0.910 118.855 119.800 -0.058 0.000 2.592 31 Q HA -0.192 4.148 4.340 -0.000 0.000 0.219 31 Q C 0.136 176.008 176.000 -0.213 0.000 0.984 31 Q CA 1.284 57.025 55.803 -0.102 0.000 0.911 31 Q CB -0.283 28.396 28.738 -0.099 0.000 0.962 31 Q HN 0.847 nan 8.270 nan 0.000 0.532 32 H N -2.395 116.642 119.070 -0.054 0.000 2.637 32 H HA 0.139 4.695 4.556 -0.000 0.000 0.245 32 H C 1.062 176.387 175.328 -0.005 0.000 1.190 32 H CA 0.293 56.331 56.048 -0.017 0.000 0.934 32 H CB 0.833 30.596 29.762 0.001 0.000 1.950 32 H HN 0.354 nan 8.280 nan 0.000 0.614 33 G N 1.245 110.077 108.800 0.054 0.000 2.549 33 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.222 33 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.222 33 G C 1.119 176.045 174.900 0.043 0.000 1.100 33 G CA 1.247 46.369 45.100 0.037 0.000 0.739 33 G HN 0.415 nan 8.290 nan 0.000 0.577 34 D N 1.060 121.488 120.400 0.047 0.000 2.106 34 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 34 D C 2.412 178.750 176.300 0.063 0.000 0.977 34 D CA 0.706 54.733 54.000 0.044 0.000 0.844 34 D CB -0.580 40.240 40.800 0.034 0.000 1.002 34 D HN 0.381 nan 8.370 nan 0.000 0.461 35 R N 0.450 121.006 120.500 0.093 0.000 2.275 35 R HA 0.466 4.806 4.340 -0.000 0.000 0.199 35 R C 0.353 176.715 176.300 0.102 0.000 0.989 35 R CA 0.670 56.825 56.100 0.091 0.000 1.016 35 R CB 0.179 30.541 30.300 0.105 0.000 0.918 35 R HN 0.172 nan 8.270 nan 0.000 0.473 36 A N 1.906 124.806 122.820 0.134 0.000 2.515 36 A HA 0.435 4.755 4.320 -0.000 0.000 0.298 36 A C -1.346 176.326 177.584 0.147 0.000 1.059 36 A CA -0.935 51.211 52.037 0.182 0.000 0.698 36 A CB 1.420 20.625 19.000 0.342 0.000 1.289 36 A HN 0.227 nan 8.150 nan 0.000 0.404 37 E N 1.404 121.698 120.200 0.156 0.000 2.234 37 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 37 E C -1.090 175.612 176.600 0.170 0.000 0.877 37 E CA -0.979 55.492 56.400 0.118 0.000 0.758 37 E CB 2.090 31.833 29.700 0.072 0.000 1.170 37 E HN 0.492 nan 8.360 nan 0.000 0.415 38 L N 4.121 125.415 121.223 0.118 0.000 2.456 38 L HA 0.075 4.415 4.340 -0.000 0.000 0.277 38 L C -0.140 176.788 176.870 0.096 0.000 1.124 38 L CA 0.416 55.329 54.840 0.121 0.000 0.880 38 L CB 1.017 43.097 42.059 0.036 0.000 1.192 38 L HN 0.712 nan 8.230 nan 0.000 0.463 39 V N 4.280 124.264 119.914 0.118 0.000 2.672 39 V HA 0.230 4.350 4.120 -0.000 0.000 0.242 39 V C 0.797 176.950 176.094 0.099 0.000 1.059 39 V CA 0.765 63.120 62.300 0.092 0.000 1.081 39 V CB -0.001 31.873 31.823 0.086 0.000 0.752 39 V HN 0.847 nan 8.190 nan 0.000 0.472 40 E N 0.515 120.793 120.200 0.130 0.000 2.336 40 E HA 0.670 5.020 4.350 -0.000 0.000 0.267 40 E C -1.128 175.564 176.600 0.153 0.000 0.906 40 E CA -0.588 55.918 56.400 0.178 0.000 0.781 40 E CB 2.945 32.801 29.700 0.259 0.000 1.261 40 E HN 0.323 nan 8.360 nan 0.000 0.436 41 I N -1.961 118.707 120.570 0.165 0.000 2.913 41 I HA 0.702 4.872 4.170 -0.000 0.000 0.302 41 I C -1.309 174.900 176.117 0.153 0.000 1.246 41 I CA -0.936 60.433 61.300 0.114 0.000 1.010 41 I CB 1.963 39.998 38.000 0.058 0.000 1.259 41 I HN 0.677 nan 8.210 nan 0.000 0.434 42 C N 4.155 123.522 119.300 0.113 0.000 2.783 42 C HA 0.787 5.247 4.460 -0.000 0.000 0.312 42 C C -1.748 173.280 174.990 0.062 0.000 1.182 42 C CA 0.148 59.240 59.018 0.122 0.000 1.432 42 C CB 1.486 29.295 27.740 0.115 0.000 1.933 42 C HN 1.025 nan 8.230 nan 0.000 0.473 43 D N 2.134 122.567 120.400 0.054 0.000 2.787 43 D HA 0.209 4.849 4.640 -0.000 0.000 0.215 43 D C 0.478 176.789 176.300 0.018 0.000 1.246 43 D CA 0.035 54.049 54.000 0.024 0.000 0.798 43 D CB 2.105 42.915 40.800 0.016 0.000 1.649 43 D HN 0.706 nan 8.370 nan 0.000 0.507 44 T N -0.271 114.283 114.554 0.001 0.000 3.148 44 T HA 0.049 4.399 4.350 -0.000 0.000 0.253 44 T C 0.759 175.456 174.700 -0.005 0.000 1.134 44 T CA -0.152 61.946 62.100 -0.003 0.000 1.051 44 T CB -0.041 68.814 68.868 -0.022 0.000 0.959 44 T HN 0.278 nan 8.240 nan 0.000 0.525 45 N N 1.777 120.475 118.700 -0.003 0.000 2.501 45 N HA 0.195 4.935 4.740 -0.000 0.000 0.245 45 N C -2.321 173.190 175.510 0.003 0.000 0.974 45 N CA -1.987 51.063 53.050 -0.000 0.000 0.941 45 N CB 2.136 40.624 38.487 0.001 0.000 1.122 45 N HN -0.117 nan 8.380 nan 0.000 0.507 46 P HA -0.201 nan 4.420 nan 0.000 0.217 46 P C 0.770 178.069 177.300 -0.001 0.000 1.158 46 P CA 1.545 64.645 63.100 0.000 0.000 0.887 46 P CB 0.335 32.034 31.700 -0.001 0.000 0.792 47 E N -0.565 119.635 120.200 0.001 0.000 2.058 47 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 47 E C 2.082 178.684 176.600 0.003 0.000 0.997 47 E CA 1.527 57.928 56.400 0.001 0.000 0.801 47 E CB -0.681 29.020 29.700 0.003 0.000 0.746 47 E HN 0.217 nan 8.360 nan 0.000 0.450 48 A N 1.281 124.105 122.820 0.007 0.000 1.968 48 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 48 A C 2.128 179.717 177.584 0.007 0.000 1.169 48 A CA 0.575 52.618 52.037 0.010 0.000 0.638 48 A CB -0.430 18.579 19.000 0.015 0.000 0.812 48 A HN 0.154 nan 8.150 nan 0.000 0.446 49 L N 0.266 121.492 121.223 0.005 0.000 1.951 49 L HA -0.301 4.039 4.340 -0.000 0.000 0.222 49 L C 2.518 179.384 176.870 -0.006 0.000 1.078 49 L CA 2.688 57.529 54.840 0.002 0.000 0.778 49 L CB -1.205 40.854 42.059 0.001 0.000 0.893 49 L HN 0.549 nan 8.230 nan 0.000 0.436 50 Q N -0.922 118.872 119.800 -0.009 0.000 2.112 50 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 50 Q C 2.193 178.187 176.000 -0.010 0.000 0.987 50 Q CA 1.959 57.754 55.803 -0.013 0.000 0.858 50 Q CB -0.496 28.235 28.738 -0.012 0.000 0.905 50 Q HN 0.711 nan 8.270 nan 0.000 0.420 51 A N 1.071 123.888 122.820 -0.005 0.000 1.859 51 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 51 A C 2.283 179.863 177.584 -0.006 0.000 1.198 51 A CA 2.030 54.065 52.037 -0.004 0.000 0.629 51 A CB -1.036 17.964 19.000 0.001 0.000 0.830 51 A HN 0.434 nan 8.150 nan 0.000 0.446 52 A N -0.947 121.871 122.820 -0.003 0.000 1.930 52 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 52 A C 1.986 179.565 177.584 -0.009 0.000 1.176 52 A CA 1.486 53.520 52.037 -0.004 0.000 0.632 52 A CB -0.552 18.450 19.000 0.003 0.000 0.819 52 A HN 0.678 nan 8.150 nan 0.000 0.445 53 E N 0.300 120.493 120.200 -0.012 0.000 2.114 53 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 53 E C 1.990 178.576 176.600 -0.022 0.000 1.008 53 E CA 1.512 57.899 56.400 -0.022 0.000 0.810 53 E CB -0.249 29.431 29.700 -0.033 0.000 0.739 53 E HN 0.545 nan 8.360 nan 0.000 0.456 54 A N 1.021 123.829 122.820 -0.019 0.000 1.854 54 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 54 A C 2.371 179.944 177.584 -0.018 0.000 1.192 54 A CA 1.416 53.442 52.037 -0.019 0.000 0.611 54 A CB -0.672 18.318 19.000 -0.017 0.000 0.832 54 A HN 0.397 nan 8.150 nan 0.000 0.442 55 A N -0.698 122.112 122.820 -0.017 0.000 2.216 55 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 55 A C 2.022 179.594 177.584 -0.020 0.000 1.160 55 A CA 2.214 54.239 52.037 -0.019 0.000 0.725 55 A CB -0.709 18.279 19.000 -0.019 0.000 0.784 55 A HN 0.753 nan 8.150 nan 0.000 0.472 56 T N -5.856 108.688 114.554 -0.016 0.000 3.057 56 T HA 0.412 4.762 4.350 -0.000 0.000 0.254 56 T C 1.239 175.932 174.700 -0.011 0.000 0.965 56 T CA 1.021 63.112 62.100 -0.014 0.000 0.978 56 T CB -0.403 68.460 68.868 -0.008 0.000 1.169 56 T HN 1.712 nan 8.240 nan 0.000 0.489 57 G N 2.058 110.850 108.800 -0.014 0.000 2.392 57 G HA2 0.241 4.201 3.960 -0.000 0.000 0.290 57 G HA3 0.241 4.201 3.960 -0.000 0.000 0.290 57 G C 0.016 174.910 174.900 -0.010 0.000 1.032 57 G CA -0.026 45.064 45.100 -0.016 0.000 1.269 57 G HN 1.230 nan 8.290 nan 0.000 0.511 58 A N 0.944 123.757 122.820 -0.011 0.000 2.356 58 A HA 0.909 5.229 4.320 -0.000 0.000 0.323 58 A C 0.518 178.082 177.584 -0.034 0.000 1.119 58 A CA -0.349 51.689 52.037 0.002 0.000 0.790 58 A CB 1.000 20.017 19.000 0.028 0.000 1.273 58 A HN 0.990 nan 8.150 nan 0.000 0.452 59 R N 1.637 122.113 120.500 -0.040 0.000 2.623 59 R HA 0.292 4.632 4.340 -0.000 0.000 0.271 59 R C -2.457 173.708 176.300 -0.225 0.000 1.043 59 R CA -0.842 55.158 56.100 -0.167 0.000 1.083 59 R CB 0.469 30.662 30.300 -0.180 0.000 0.974 59 R HN 0.491 nan 8.270 nan 0.000 0.436 60 P HA 0.242 nan 4.420 nan 0.000 0.303 60 P C -1.347 175.633 177.300 -0.534 0.000 1.350 60 P CA -0.314 62.615 63.100 -0.286 0.000 0.880 60 P CB 0.972 32.570 31.700 -0.171 0.000 1.018 61 F N 0.419 120.371 119.950 0.002 0.000 2.561 61 F HA 0.305 4.832 4.527 -0.000 0.000 0.321 61 F C 1.883 177.682 175.800 -0.001 0.000 1.065 61 F CA -0.481 57.520 58.000 0.001 0.000 0.934 61 F CB 1.842 40.844 39.000 0.003 0.000 1.215 61 F HN 0.256 nan 8.300 nan 0.000 0.471 62 S N -0.573 115.240 115.700 0.187 0.000 2.478 62 S HA 0.100 4.570 4.470 -0.000 0.000 0.222 62 S C 0.416 175.069 174.600 0.088 0.000 1.008 62 S CA 0.488 58.747 58.200 0.099 0.000 0.928 62 S CB -0.268 62.968 63.200 0.061 0.000 0.781 62 S HN 0.614 nan 8.310 nan 0.000 0.518 63 S N -0.093 115.672 115.700 0.109 0.000 2.570 63 S HA 0.571 5.041 4.470 -0.000 0.000 0.286 63 S C 0.391 175.006 174.600 0.024 0.000 1.099 63 S CA -0.901 57.331 58.200 0.053 0.000 0.913 63 S CB 1.386 64.607 63.200 0.035 0.000 1.085 63 S HN 0.211 nan 8.310 nan 0.000 0.480 64 L N 2.061 123.284 121.223 -0.000 0.000 2.056 64 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 64 L C 2.584 179.406 176.870 -0.079 0.000 1.078 64 L CA 2.282 57.102 54.840 -0.032 0.000 0.749 64 L CB -0.799 41.256 42.059 -0.007 0.000 0.901 64 L HN 1.014 nan 8.230 nan 0.000 0.433 65 S N -0.924 114.746 115.700 -0.051 0.000 2.368 65 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 65 S C 1.555 176.089 174.600 -0.110 0.000 1.030 65 S CA 1.304 59.466 58.200 -0.062 0.000 0.999 65 S CB -0.580 62.603 63.200 -0.027 0.000 0.844 65 S HN 0.426 nan 8.310 nan 0.000 0.459 66 D N 1.432 121.774 120.400 -0.096 0.000 2.104 66 D HA -0.085 4.555 4.640 -0.000 0.000 0.194 66 D C 1.868 177.877 176.300 -0.485 0.000 0.994 66 D CA 1.301 55.227 54.000 -0.123 0.000 0.830 66 D CB -0.459 40.377 40.800 0.060 0.000 0.959 66 D HN 0.404 nan 8.370 nan 0.000 0.452 67 M N -0.110 119.063 119.600 -0.712 0.000 2.267 67 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 67 M C 1.621 177.528 176.300 -0.655 0.000 1.063 67 M CA 1.160 55.704 55.300 -1.261 0.000 1.090 67 M CB 0.138 32.374 32.600 -0.606 0.000 1.392 67 M HN 0.029 nan 8.290 nan 0.000 0.422 68 L N -1.092 119.921 121.223 -0.351 0.000 2.200 68 L HA 0.043 4.383 4.340 -0.000 0.000 0.200 68 L C 2.703 179.472 176.870 -0.169 0.000 1.072 68 L CA 0.644 55.361 54.840 -0.205 0.000 0.787 68 L CB -0.861 41.124 42.059 -0.123 0.000 0.957 68 L HN 0.276 nan 8.230 nan 0.000 0.459 69 A N -0.115 122.614 122.820 -0.151 0.000 1.892 69 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 69 A C 1.777 179.308 177.584 -0.088 0.000 1.188 69 A CA 1.796 53.775 52.037 -0.096 0.000 0.631 69 A CB -0.402 18.559 19.000 -0.065 0.000 0.822 69 A HN 0.488 nan 8.150 nan 0.000 0.447 70 Q N -1.250 118.469 119.800 -0.135 0.000 2.211 70 Q HA 0.445 4.785 4.340 -0.000 0.000 0.301 70 Q C 0.245 176.229 176.000 -0.026 0.000 0.884 70 Q CA 0.198 55.983 55.803 -0.031 0.000 1.115 70 Q CB 1.019 29.820 28.738 0.105 0.000 1.217 70 Q HN 0.634 nan 8.270 nan 0.000 0.451 71 G N 0.574 109.312 108.800 -0.104 0.000 2.975 71 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 71 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 71 G C -0.809 174.071 174.900 -0.034 0.000 1.334 71 G CA -0.862 44.191 45.100 -0.078 0.000 0.843 71 G HN 0.372 nan 8.290 nan 0.000 0.548 72 N N -2.154 116.537 118.700 -0.015 0.000 2.706 72 N HA 0.375 5.115 4.740 -0.000 0.000 0.219 72 N C -0.207 175.298 175.510 -0.009 0.000 1.336 72 N CA -0.074 52.968 53.050 -0.015 0.000 1.663 72 N CB 0.122 38.610 38.487 0.001 0.000 1.373 72 N HN 0.703 nan 8.380 nan 0.000 0.619 73 A N 0.141 122.958 122.820 -0.005 0.000 2.407 73 A HA 0.255 4.574 4.320 -0.000 0.000 0.248 73 A C 0.788 178.343 177.584 -0.049 0.000 1.082 73 A CA -0.110 51.921 52.037 -0.010 0.000 0.785 73 A CB 0.351 19.370 19.000 0.031 0.000 1.020 73 A HN 0.350 nan 8.150 nan 0.000 0.489 74 D N 0.686 121.032 120.400 -0.089 0.000 2.117 74 D HA 0.050 4.690 4.640 -0.000 0.000 0.197 74 D C 0.824 177.098 176.300 -0.045 0.000 0.987 74 D CA 2.191 56.140 54.000 -0.085 0.000 0.829 74 D CB -0.072 40.659 40.800 -0.115 0.000 0.961 74 D HN 0.696 nan 8.370 nan 0.000 0.460 75 A N -0.032 122.740 122.820 -0.080 0.000 2.414 75 A HA 0.627 4.947 4.320 -0.000 0.000 0.306 75 A C -1.091 176.577 177.584 0.140 0.000 1.054 75 A CA -0.584 51.491 52.037 0.064 0.000 0.724 75 A CB 1.416 20.449 19.000 0.055 0.000 1.267 75 A HN 0.071 nan 8.150 nan 0.000 0.418 76 L N 2.490 123.803 121.223 0.149 0.000 2.280 76 L HA 0.377 4.717 4.340 -0.000 0.000 0.287 76 L C -0.555 176.394 176.870 0.133 0.000 1.023 76 L CA -0.882 54.037 54.840 0.131 0.000 0.819 76 L CB 1.621 43.714 42.059 0.057 0.000 1.212 76 L HN 0.482 nan 8.230 nan 0.000 0.420 77 V N 5.509 125.505 119.914 0.136 0.000 2.470 77 V HA 0.095 4.215 4.120 -0.000 0.000 0.276 77 V C 0.443 176.481 176.094 -0.093 0.000 1.040 77 V CA -0.091 62.225 62.300 0.026 0.000 1.008 77 V CB 0.903 32.727 31.823 0.001 0.000 0.990 77 V HN 0.503 nan 8.190 nan 0.000 0.477 78 L N 5.292 126.418 121.223 -0.163 0.000 2.287 78 L HA 0.507 4.847 4.340 -0.000 0.000 0.280 78 L C 0.761 177.468 176.870 -0.273 0.000 1.055 78 L CA -0.188 54.512 54.840 -0.233 0.000 0.863 78 L CB 0.869 42.719 42.059 -0.348 0.000 1.245 78 L HN 0.739 nan 8.230 nan 0.000 0.432 79 A N 2.109 124.828 122.820 -0.168 0.000 3.159 79 A HA 0.414 4.734 4.320 -0.000 0.000 0.301 79 A C 0.660 178.256 177.584 0.019 0.000 1.271 79 A CA -0.442 51.557 52.037 -0.064 0.000 0.998 79 A CB -0.354 18.579 19.000 -0.111 0.000 1.101 79 A HN 0.604 nan 8.150 nan 0.000 0.610 80 T N -2.048 112.540 114.554 0.058 0.000 2.884 80 T HA 0.569 4.919 4.350 -0.000 0.000 0.277 80 T C -2.917 171.671 174.700 -0.187 0.000 0.976 80 T CA -2.243 59.832 62.100 -0.040 0.000 0.956 80 T CB 0.261 69.122 68.868 -0.012 0.000 1.113 80 T HN 0.099 nan 8.240 nan 0.000 0.554 81 P HA 0.101 nan 4.420 nan 0.000 0.261 81 P C 0.729 177.640 177.300 -0.649 0.000 1.173 81 P CA 0.240 62.516 63.100 -1.373 0.000 0.760 81 P CB 0.174 30.944 31.700 -1.550 0.000 0.783 82 S N 3.374 118.708 115.700 -0.609 0.000 2.381 82 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 82 S C 2.094 176.455 174.600 -0.399 0.000 1.052 82 S CA 2.027 59.785 58.200 -0.736 0.000 1.068 82 S CB -1.087 62.023 63.200 -0.149 0.000 0.918 82 S HN 0.770 nan 8.310 nan 0.000 0.448 83 G N 0.149 108.982 108.800 0.055 0.000 2.776 83 G HA2 0.074 4.034 3.960 -0.000 0.000 0.209 83 G HA3 0.074 4.034 3.960 -0.000 0.000 0.209 83 G C 1.103 176.244 174.900 0.403 0.000 1.145 83 G CA 0.130 45.377 45.100 0.245 0.000 0.791 83 G HN 0.451 nan 8.290 nan 0.000 0.530 84 L N -1.081 120.337 121.223 0.326 0.000 2.416 84 L HA 0.159 4.499 4.340 -0.000 0.000 0.216 84 L C 2.333 179.367 176.870 0.273 0.000 1.098 84 L CA 0.088 55.151 54.840 0.372 0.000 0.840 84 L CB -0.377 41.807 42.059 0.209 0.000 0.981 84 L HN 0.288 nan 8.230 nan 0.000 0.462 85 H N 0.388 119.482 119.070 0.040 0.000 2.325 85 H HA -0.205 4.351 4.556 -0.000 0.000 0.293 85 H C -0.581 174.675 175.328 -0.120 0.000 1.106 85 H CA 1.624 57.654 56.048 -0.029 0.000 1.247 85 H CB -1.044 28.703 29.762 -0.025 0.000 1.359 85 H HN 0.341 nan 8.280 nan 0.000 0.488 86 P HA -0.164 nan 4.420 nan 0.000 0.215 86 P C 0.811 177.791 177.300 -0.534 0.000 1.157 86 P CA 1.274 64.079 63.100 -0.491 0.000 0.859 86 P CB -0.349 30.832 31.700 -0.866 0.000 0.786 87 W N 0.280 121.621 121.300 0.068 0.000 2.358 87 W HA -0.108 4.552 4.660 -0.000 0.000 0.303 87 W C 2.588 179.131 176.519 0.040 0.000 1.208 87 W CA 0.689 58.066 57.345 0.052 0.000 1.274 87 W CB -1.230 28.273 29.460 0.073 0.000 1.138 87 W HN 0.019 nan 8.180 nan 0.000 0.515 88 Q N 0.343 120.258 119.800 0.191 0.000 2.046 88 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 88 Q C 2.557 178.579 176.000 0.036 0.000 0.975 88 Q CA 1.681 57.545 55.803 0.102 0.000 0.836 88 Q CB -0.744 28.043 28.738 0.082 0.000 0.896 88 Q HN 0.325 nan 8.270 nan 0.000 0.428 89 A N 1.092 123.907 122.820 -0.009 0.000 1.940 89 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 89 A C 2.047 179.617 177.584 -0.023 0.000 1.176 89 A CA 1.220 53.240 52.037 -0.028 0.000 0.631 89 A CB -0.746 18.220 19.000 -0.056 0.000 0.814 89 A HN 0.311 nan 8.150 nan 0.000 0.446 90 I N -0.859 119.693 120.570 -0.030 0.000 2.099 90 I HA -0.293 3.877 4.170 -0.000 0.000 0.239 90 I C 2.610 178.742 176.117 0.024 0.000 1.066 90 I CA 1.886 63.183 61.300 -0.005 0.000 1.324 90 I CB -0.608 37.398 38.000 0.011 0.000 1.037 90 I HN 0.467 nan 8.210 nan 0.000 0.401 91 E N 0.629 120.861 120.200 0.054 0.000 2.086 91 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 91 E C 2.291 178.895 176.600 0.007 0.000 1.012 91 E CA 1.986 58.409 56.400 0.037 0.000 0.812 91 E CB 0.012 29.741 29.700 0.049 0.000 0.743 91 E HN 0.300 nan 8.360 nan 0.000 0.453 92 V N 0.807 120.723 119.914 0.003 0.000 2.343 92 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 92 V C 2.342 178.424 176.094 -0.020 0.000 1.051 92 V CA 1.729 64.023 62.300 -0.011 0.000 1.036 92 V CB -0.689 31.133 31.823 -0.002 0.000 0.654 92 V HN 0.360 nan 8.190 nan 0.000 0.451 93 A N -0.784 122.026 122.820 -0.016 0.000 1.877 93 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 93 A C 2.087 179.653 177.584 -0.029 0.000 1.186 93 A CA 1.696 53.718 52.037 -0.024 0.000 0.620 93 A CB -0.518 18.468 19.000 -0.023 0.000 0.822 93 A HN 0.600 nan 8.150 nan 0.000 0.443 94 Q N -1.003 118.786 119.800 -0.019 0.000 2.541 94 Q HA 0.136 4.476 4.340 -0.000 0.000 0.215 94 Q C 1.237 177.222 176.000 -0.026 0.000 0.977 94 Q CA 0.538 56.331 55.803 -0.017 0.000 0.934 94 Q CB -0.179 28.557 28.738 -0.003 0.000 0.988 94 Q HN 0.661 nan 8.270 nan 0.000 0.521 95 A N -0.929 121.869 122.820 -0.036 0.000 2.538 95 A HA 0.460 4.780 4.320 -0.000 0.000 0.269 95 A C 1.172 178.719 177.584 -0.061 0.000 1.231 95 A CA 0.319 52.329 52.037 -0.046 0.000 0.948 95 A CB 0.262 19.232 19.000 -0.050 0.000 1.110 95 A HN 0.313 nan 8.150 nan 0.000 0.529 96 G N 0.423 109.182 108.800 -0.068 0.000 2.143 96 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 96 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 96 G C 0.132 174.937 174.900 -0.159 0.000 0.991 96 G CA 0.376 45.417 45.100 -0.098 0.000 0.689 96 G HN 0.626 nan 8.290 nan 0.000 0.522 97 R N 0.185 120.600 120.500 -0.141 0.000 2.720 97 R HA 0.544 4.884 4.340 -0.000 0.000 0.272 97 R C 0.233 176.444 176.300 -0.148 0.000 0.991 97 R CA -0.999 54.984 56.100 -0.195 0.000 1.010 97 R CB 0.501 30.742 30.300 -0.097 0.000 1.141 97 R HN 0.371 nan 8.270 nan 0.000 0.494 98 H N 0.025 119.114 119.070 0.032 0.000 2.822 98 H HA 0.172 4.728 4.556 -0.000 0.000 0.373 98 H C -0.080 175.312 175.328 0.107 0.000 1.223 98 H CA 0.043 56.143 56.048 0.086 0.000 1.436 98 H CB 0.664 30.522 29.762 0.160 0.000 1.439 98 H HN 0.102 nan 8.280 nan 0.000 0.618 99 V N 2.321 122.415 119.914 0.300 0.000 2.525 99 V HA 0.122 4.242 4.120 -0.000 0.000 0.299 99 V C -0.225 176.051 176.094 0.303 0.000 1.034 99 V CA -0.747 61.675 62.300 0.204 0.000 0.863 99 V CB 2.098 33.979 31.823 0.096 0.000 0.999 99 V HN 0.427 nan 8.190 nan 0.000 0.423 100 V N 3.938 123.997 119.914 0.242 0.000 2.311 100 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 100 V C 0.377 176.513 176.094 0.070 0.000 1.022 100 V CA -0.127 62.307 62.300 0.224 0.000 0.830 100 V CB 1.581 33.494 31.823 0.150 0.000 1.012 100 V HN 0.865 nan 8.190 nan 0.000 0.452 101 S N 4.334 120.054 115.700 0.033 0.000 2.480 101 S HA 0.397 4.867 4.470 -0.000 0.000 0.286 101 S C 0.049 174.584 174.600 -0.108 0.000 1.180 101 S CA -0.638 57.480 58.200 -0.138 0.000 1.075 101 S CB 0.930 64.058 63.200 -0.120 0.000 0.996 101 S HN 0.713 nan 8.310 nan 0.000 0.487 102 E N 2.207 122.291 120.200 -0.193 0.000 2.425 102 E HA 0.098 4.448 4.350 -0.000 0.000 0.258 102 E C -0.073 176.638 176.600 0.184 0.000 1.151 102 E CA -0.024 56.410 56.400 0.056 0.000 0.958 102 E CB 0.434 30.258 29.700 0.206 0.000 0.968 102 E HN 0.661 nan 8.360 nan 0.000 0.451 103 K N 1.610 122.106 120.400 0.160 0.000 2.118 103 K HA 0.382 4.702 4.320 -0.000 0.000 0.264 103 K C -2.451 174.241 176.600 0.155 0.000 1.000 103 K CA -1.887 54.463 56.287 0.107 0.000 0.929 103 K CB -0.408 32.053 32.500 -0.065 0.000 1.021 103 K HN 0.091 nan 8.250 nan 0.000 0.463 104 P HA 0.023 nan 4.420 nan 0.000 0.274 104 P C 0.639 178.035 177.300 0.160 0.000 1.237 104 P CA -0.472 62.672 63.100 0.074 0.000 0.793 104 P CB 0.704 32.438 31.700 0.057 0.000 0.977 105 M N 0.095 119.774 119.600 0.131 0.000 2.358 105 M HA 0.123 4.603 4.480 -0.000 0.000 0.264 105 M C 0.330 176.702 176.300 0.120 0.000 1.064 105 M CA 1.470 56.862 55.300 0.154 0.000 1.093 105 M CB -0.239 32.392 32.600 0.051 0.000 1.401 105 M HN 0.322 nan 8.290 nan 0.000 0.440 106 A N 0.030 122.885 122.820 0.057 0.000 2.586 106 A HA 0.496 4.816 4.320 -0.000 0.000 0.290 106 A C 0.403 178.017 177.584 0.050 0.000 1.086 106 A CA -0.054 51.990 52.037 0.012 0.000 0.665 106 A CB 0.361 19.333 19.000 -0.046 0.000 1.279 106 A HN 0.360 nan 8.150 nan 0.000 0.423 107 T N -1.964 112.632 114.554 0.070 0.000 3.022 107 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 107 T C 0.558 175.343 174.700 0.142 0.000 1.060 107 T CA 0.373 62.554 62.100 0.134 0.000 1.013 107 T CB -0.132 68.836 68.868 0.165 0.000 0.982 107 T HN 0.592 nan 8.240 nan 0.000 0.508 108 R N -0.160 120.404 120.500 0.107 0.000 2.575 108 R HA 0.341 4.681 4.340 -0.000 0.000 0.293 108 R C 0.299 176.681 176.300 0.137 0.000 0.983 108 R CA -0.918 55.259 56.100 0.128 0.000 0.887 108 R CB 1.417 31.781 30.300 0.106 0.000 1.184 108 R HN 0.271 nan 8.270 nan 0.000 0.445 109 W N 4.269 125.558 121.300 -0.019 0.000 2.335 109 W HA -0.212 4.448 4.660 -0.000 0.000 0.311 109 W C 0.647 177.145 176.519 -0.036 0.000 1.213 109 W CA 1.596 58.920 57.345 -0.035 0.000 1.274 109 W CB 0.360 29.797 29.460 -0.039 0.000 1.148 109 W HN 0.660 nan 8.180 nan 0.000 0.498 110 E N 0.425 120.572 120.200 -0.089 0.000 2.150 110 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 110 E C 1.512 177.973 176.600 -0.232 0.000 0.985 110 E CA 1.482 57.746 56.400 -0.227 0.000 0.814 110 E CB -0.329 29.346 29.700 -0.041 0.000 0.752 110 E HN 0.349 nan 8.360 nan 0.000 0.466 111 D N -0.142 120.161 120.400 -0.161 0.000 2.144 111 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 111 D C 1.923 178.018 176.300 -0.341 0.000 0.978 111 D CA 1.153 54.979 54.000 -0.289 0.000 0.833 111 D CB -0.598 40.031 40.800 -0.286 0.000 0.961 111 D HN 0.247 nan 8.370 nan 0.000 0.470 112 G N 0.980 109.611 108.800 -0.282 0.000 2.418 112 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 112 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 112 G C 1.612 176.284 174.900 -0.380 0.000 1.158 112 G CA 0.621 45.551 45.100 -0.284 0.000 0.771 112 G HN 0.244 nan 8.290 nan 0.000 0.545 113 K N -0.115 119.953 120.400 -0.554 0.000 2.057 113 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 113 K C 2.557 178.968 176.600 -0.316 0.000 1.049 113 K CA 1.059 57.038 56.287 -0.514 0.000 0.931 113 K CB -0.160 31.966 32.500 -0.624 0.000 0.714 113 K HN 0.223 nan 8.250 nan 0.000 0.440 114 R N 1.667 121.993 120.500 -0.290 0.000 2.189 114 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 114 R C 2.270 178.445 176.300 -0.208 0.000 1.092 114 R CA 1.226 57.198 56.100 -0.213 0.000 0.989 114 R CB -0.066 30.124 30.300 -0.183 0.000 0.876 114 R HN 0.272 nan 8.270 nan 0.000 0.457 115 M N -1.495 117.956 119.600 -0.249 0.000 2.447 115 M HA 0.032 4.512 4.480 -0.000 0.000 0.264 115 M C 1.407 177.620 176.300 -0.145 0.000 1.095 115 M CA 1.030 56.208 55.300 -0.202 0.000 1.125 115 M CB 0.144 32.614 32.600 -0.218 0.000 1.389 115 M HN -0.086 nan 8.290 nan 0.000 0.459 116 V N 1.340 121.161 119.914 -0.155 0.000 2.488 116 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 116 V C 2.531 178.564 176.094 -0.103 0.000 1.046 116 V CA 1.507 63.733 62.300 -0.123 0.000 1.053 116 V CB -0.529 31.215 31.823 -0.132 0.000 0.679 116 V HN 0.494 nan 8.190 nan 0.000 0.458 117 K N 0.172 120.506 120.400 -0.111 0.000 2.009 117 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 117 K C 2.320 178.881 176.600 -0.066 0.000 1.049 117 K CA 1.649 57.886 56.287 -0.084 0.000 0.929 117 K CB -0.478 31.971 32.500 -0.085 0.000 0.714 117 K HN 0.446 nan 8.250 nan 0.000 0.440 118 A N 1.095 123.874 122.820 -0.070 0.000 1.903 118 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 118 A C 2.503 180.060 177.584 -0.045 0.000 1.191 118 A CA 2.088 54.093 52.037 -0.052 0.000 0.638 118 A CB -1.152 17.815 19.000 -0.056 0.000 0.823 118 A HN 0.516 nan 8.150 nan 0.000 0.451 119 C N -0.807 118.463 119.300 -0.051 0.000 2.440 119 C HA -0.050 4.410 4.460 -0.000 0.000 0.278 119 C C 2.327 177.295 174.990 -0.036 0.000 1.295 119 C CA 0.635 59.630 59.018 -0.038 0.000 1.738 119 C CB -1.273 26.443 27.740 -0.041 0.000 1.987 119 C HN 0.606 nan 8.230 nan 0.000 0.492 120 D N 0.985 121.358 120.400 -0.045 0.000 2.127 120 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 120 D C 2.037 178.319 176.300 -0.029 0.000 1.000 120 D CA 1.580 55.557 54.000 -0.038 0.000 0.839 120 D CB -0.485 40.289 40.800 -0.043 0.000 0.955 120 D HN 0.592 nan 8.370 nan 0.000 0.446 121 E N -0.094 120.088 120.200 -0.030 0.000 2.047 121 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 121 E C 1.803 178.390 176.600 -0.022 0.000 0.987 121 E CA 0.966 57.352 56.400 -0.024 0.000 0.799 121 E CB -0.057 29.628 29.700 -0.024 0.000 0.752 121 E HN 0.193 nan 8.360 nan 0.000 0.449 122 A N -0.097 122.709 122.820 -0.024 0.000 2.252 122 A HA 0.183 4.503 4.320 -0.000 0.000 0.207 122 A C 1.637 179.206 177.584 -0.025 0.000 1.194 122 A CA 0.890 52.912 52.037 -0.026 0.000 0.809 122 A CB -0.590 18.392 19.000 -0.031 0.000 0.814 122 A HN 0.391 nan 8.150 nan 0.000 0.482 123 G N -1.542 107.248 108.800 -0.017 0.000 2.168 123 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.263 123 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.263 123 G C 0.279 175.188 174.900 0.016 0.000 0.977 123 G CA 0.434 45.531 45.100 -0.005 0.000 0.659 123 G HN 0.765 nan 8.290 nan 0.000 0.533 124 V N 0.991 120.914 119.914 0.014 0.000 2.743 124 V HA 0.511 4.631 4.120 -0.000 0.000 0.301 124 V C 1.139 177.314 176.094 0.135 0.000 1.057 124 V CA -0.838 61.509 62.300 0.078 0.000 1.006 124 V CB 1.447 33.272 31.823 0.003 0.000 1.024 124 V HN 0.376 nan 8.190 nan 0.000 0.473 125 R N 2.305 123.011 120.500 0.343 0.000 2.490 125 R HA 0.558 4.898 4.340 -0.000 0.000 0.278 125 R C -1.052 175.212 176.300 -0.060 0.000 1.069 125 R CA -0.679 55.418 56.100 -0.004 0.000 1.080 125 R CB 0.949 31.097 30.300 -0.253 0.000 1.030 125 R HN 0.412 nan 8.270 nan 0.000 0.491 126 L N 3.459 124.509 121.223 -0.289 0.000 2.406 126 L HA 0.436 4.776 4.340 -0.000 0.000 0.270 126 L C -1.612 175.079 176.870 -0.299 0.000 0.982 126 L CA -0.360 54.386 54.840 -0.156 0.000 0.843 126 L CB 0.904 42.907 42.059 -0.094 0.000 1.225 126 L HN 0.431 nan 8.230 nan 0.000 0.412 127 F N 4.098 124.063 119.950 0.025 0.000 2.425 127 F HA 0.747 5.274 4.527 -0.000 0.000 0.331 127 F C 0.157 175.986 175.800 0.048 0.000 1.085 127 F CA -0.891 57.142 58.000 0.055 0.000 1.028 127 F CB 1.972 41.023 39.000 0.086 0.000 1.177 127 F HN 0.115 nan 8.300 nan 0.000 0.487 128 V N 2.864 122.910 119.914 0.220 0.000 2.531 128 V HA 0.260 4.380 4.120 -0.000 0.000 0.301 128 V C -0.537 175.549 176.094 -0.013 0.000 1.034 128 V CA -1.004 61.344 62.300 0.079 0.000 0.865 128 V CB 1.937 33.777 31.823 0.029 0.000 0.995 128 V HN 0.499 nan 8.190 nan 0.000 0.424 129 V N 6.383 126.180 119.914 -0.194 0.000 2.377 129 V HA 0.187 4.307 4.120 -0.000 0.000 0.254 129 V C 0.480 176.276 176.094 -0.497 0.000 1.060 129 V CA -0.025 61.887 62.300 -0.647 0.000 1.068 129 V CB -0.114 31.393 31.823 -0.525 0.000 1.113 129 V HN 0.685 nan 8.190 nan 0.000 0.484 130 K N 5.773 125.861 120.400 -0.521 0.000 2.533 130 K HA 0.213 4.533 4.320 -0.000 0.000 0.207 130 K C 1.214 177.642 176.600 -0.288 0.000 1.052 130 K CA -0.339 55.785 56.287 -0.272 0.000 1.030 130 K CB 1.406 33.781 32.500 -0.207 0.000 1.522 130 K HN 0.726 nan 8.250 nan 0.000 0.543 131 Q N 0.716 120.308 119.800 -0.347 0.000 2.119 131 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 131 Q C 0.507 176.419 176.000 -0.145 0.000 0.972 131 Q CA 1.411 57.082 55.803 -0.220 0.000 0.847 131 Q CB -0.194 28.365 28.738 -0.298 0.000 0.903 131 Q HN 0.215 nan 8.270 nan 0.000 0.433 132 N N 1.579 120.164 118.700 -0.193 0.000 2.247 132 N HA -0.162 4.578 4.740 -0.000 0.000 0.189 132 N C 1.605 177.036 175.510 -0.132 0.000 1.009 132 N CA 1.437 54.390 53.050 -0.162 0.000 0.872 132 N CB -0.316 38.033 38.487 -0.230 0.000 0.980 132 N HN 0.401 nan 8.380 nan 0.000 0.436 133 R N 0.016 120.357 120.500 -0.264 0.000 2.237 133 R HA 0.109 4.449 4.340 -0.000 0.000 0.219 133 R C 1.528 177.807 176.300 -0.035 0.000 1.080 133 R CA 0.503 56.347 56.100 -0.428 0.000 0.995 133 R CB 0.074 29.847 30.300 -0.880 0.000 0.875 133 R HN 0.185 nan 8.270 nan 0.000 0.462 134 R N 0.633 121.135 120.500 0.003 0.000 2.240 134 R HA 0.054 4.394 4.340 -0.000 0.000 0.203 134 R C -0.052 176.303 176.300 0.092 0.000 1.011 134 R CA 0.083 56.228 56.100 0.074 0.000 1.007 134 R CB -0.349 29.996 30.300 0.074 0.000 0.911 134 R HN 0.162 nan 8.270 nan 0.000 0.468 135 N N 1.609 120.357 118.700 0.080 0.000 2.223 135 N HA -0.104 4.636 4.740 -0.000 0.000 0.271 135 N C 0.988 176.571 175.510 0.122 0.000 1.315 135 N CA 0.478 53.584 53.050 0.094 0.000 0.835 135 N CB 0.624 39.168 38.487 0.095 0.000 1.066 135 N HN 0.114 nan 8.380 nan 0.000 0.486 136 A N 2.790 125.667 122.820 0.094 0.000 1.917 136 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 136 A C 2.190 179.833 177.584 0.098 0.000 1.182 136 A CA 2.311 54.402 52.037 0.090 0.000 0.633 136 A CB -1.187 17.851 19.000 0.063 0.000 0.819 136 A HN 0.792 nan 8.150 nan 0.000 0.448 137 T N -0.497 114.116 114.554 0.098 0.000 2.622 137 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 137 T C 1.799 176.605 174.700 0.177 0.000 1.047 137 T CA 1.665 63.837 62.100 0.119 0.000 1.159 137 T CB -0.906 68.033 68.868 0.118 0.000 0.863 137 T HN 0.345 nan 8.240 nan 0.000 0.422 138 L N 0.664 122.005 121.223 0.198 0.000 2.191 138 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 138 L C 3.296 180.305 176.870 0.230 0.000 1.103 138 L CA 1.094 56.083 54.840 0.248 0.000 0.769 138 L CB -0.815 41.454 42.059 0.350 0.000 0.908 138 L HN 0.244 nan 8.230 nan 0.000 0.438 139 Q N 0.334 120.270 119.800 0.228 0.000 2.084 139 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 139 Q C 2.433 178.519 176.000 0.144 0.000 0.978 139 Q CA 1.477 57.395 55.803 0.190 0.000 0.844 139 Q CB -0.348 28.494 28.738 0.175 0.000 0.898 139 Q HN 0.542 nan 8.270 nan 0.000 0.426 140 L N -0.245 121.078 121.223 0.166 0.000 2.042 140 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 140 L C 2.436 179.494 176.870 0.314 0.000 1.076 140 L CA 0.894 55.867 54.840 0.221 0.000 0.749 140 L CB -0.547 41.616 42.059 0.174 0.000 0.893 140 L HN 0.035 nan 8.230 nan 0.000 0.432 141 V N -0.012 120.086 119.914 0.307 0.000 2.358 141 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 141 V C 2.516 178.665 176.094 0.092 0.000 1.047 141 V CA 1.969 64.428 62.300 0.266 0.000 1.035 141 V CB -0.483 31.483 31.823 0.238 0.000 0.658 141 V HN 0.412 nan 8.190 nan 0.000 0.452 142 K N 0.947 121.333 120.400 -0.022 0.000 2.057 142 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 142 K C 2.033 178.566 176.600 -0.112 0.000 1.050 142 K CA 1.674 57.843 56.287 -0.197 0.000 0.935 142 K CB -0.290 31.969 32.500 -0.402 0.000 0.715 142 K HN 0.343 nan 8.250 nan 0.000 0.439 143 K N -0.183 120.194 120.400 -0.038 0.000 2.148 143 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 143 K C 2.058 178.595 176.600 -0.105 0.000 1.050 143 K CA 1.074 57.332 56.287 -0.049 0.000 0.942 143 K CB -0.156 32.341 32.500 -0.006 0.000 0.724 143 K HN 0.276 nan 8.250 nan 0.000 0.446 144 A N 1.139 123.900 122.820 -0.098 0.000 1.898 144 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 144 A C 2.089 179.652 177.584 -0.035 0.000 1.181 144 A CA 1.245 53.153 52.037 -0.215 0.000 0.620 144 A CB -0.517 18.275 19.000 -0.347 0.000 0.819 144 A HN 0.167 nan 8.150 nan 0.000 0.442 145 I N -0.543 120.071 120.570 0.073 0.000 2.226 145 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 145 I C 2.516 178.603 176.117 -0.050 0.000 1.100 145 I CA 1.616 62.942 61.300 0.043 0.000 1.374 145 I CB -0.338 37.594 38.000 -0.114 0.000 1.057 145 I HN 0.409 nan 8.210 nan 0.000 0.413 146 E N 0.335 120.484 120.200 -0.085 0.000 2.077 146 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 146 E C 2.122 178.675 176.600 -0.078 0.000 0.989 146 E CA 1.057 57.408 56.400 -0.083 0.000 0.800 146 E CB -0.057 29.596 29.700 -0.079 0.000 0.746 146 E HN 0.516 nan 8.360 nan 0.000 0.452 147 Q N -0.835 118.900 119.800 -0.109 0.000 2.500 147 Q HA -0.040 4.300 4.340 -0.000 0.000 0.213 147 Q C 0.904 176.842 176.000 -0.104 0.000 0.974 147 Q CA 0.595 56.327 55.803 -0.119 0.000 0.918 147 Q CB 0.331 28.940 28.738 -0.215 0.000 0.980 147 Q HN 0.434 nan 8.270 nan 0.000 0.505 148 G N 0.876 109.625 108.800 -0.084 0.000 2.147 148 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 148 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 148 G C 0.588 175.447 174.900 -0.068 0.000 1.005 148 G CA 0.364 45.426 45.100 -0.063 0.000 0.713 148 G HN 0.329 nan 8.290 nan 0.000 0.515 149 R N -1.118 119.306 120.500 -0.127 0.000 2.148 149 R HA 0.121 4.461 4.340 -0.000 0.000 0.223 149 R C 1.812 178.086 176.300 -0.043 0.000 1.088 149 R CA 1.241 57.205 56.100 -0.227 0.000 0.985 149 R CB -0.191 29.684 30.300 -0.708 0.000 0.880 149 R HN 0.466 nan 8.270 nan 0.000 0.451 150 F N 0.502 120.449 119.950 -0.006 0.000 2.780 150 F HA 0.132 4.659 4.527 -0.000 0.000 0.299 150 F C 1.882 177.586 175.800 -0.161 0.000 1.146 150 F CA 0.605 58.575 58.000 -0.049 0.000 1.428 150 F CB -0.104 38.793 39.000 -0.171 0.000 1.115 150 F HN 0.164 nan 8.300 nan 0.000 0.583 151 G N 0.728 109.540 108.800 0.020 0.000 2.594 151 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.297 151 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.297 151 G C 0.036 174.839 174.900 -0.162 0.000 1.273 151 G CA 0.043 45.104 45.100 -0.064 0.000 0.974 151 G HN 0.385 nan 8.290 nan 0.000 0.552 152 R N 0.207 120.561 120.500 -0.243 0.000 2.489 152 R HA 0.484 4.824 4.340 -0.000 0.000 0.287 152 R C 0.550 176.437 176.300 -0.688 0.000 1.053 152 R CA -0.025 55.853 56.100 -0.370 0.000 1.036 152 R CB -0.086 30.086 30.300 -0.214 0.000 0.966 152 R HN 0.438 nan 8.270 nan 0.000 0.432 153 I N 5.724 125.905 120.570 -0.648 0.000 2.428 153 I HA 0.096 4.266 4.170 -0.000 0.000 0.289 153 I C -0.006 175.801 176.117 -0.518 0.000 1.019 153 I CA -0.207 60.686 61.300 -0.678 0.000 1.351 153 I CB 0.924 38.512 38.000 -0.686 0.000 1.412 153 I HN 0.764 nan 8.210 nan 0.000 0.513 154 Y N 3.954 124.155 120.300 -0.164 0.000 2.609 154 Y HA 0.346 4.896 4.550 -0.000 0.000 0.281 154 Y C 0.412 176.273 175.900 -0.065 0.000 1.132 154 Y CA -0.343 57.709 58.100 -0.081 0.000 1.264 154 Y CB 0.168 38.598 38.460 -0.050 0.000 1.325 154 Y HN 0.465 nan 8.280 nan 0.000 0.514 155 M N 0.185 119.814 119.600 0.049 0.000 2.378 155 M HA 0.689 5.169 4.480 -0.000 0.000 0.289 155 M C -2.207 174.063 176.300 -0.049 0.000 1.136 155 M CA -1.075 54.252 55.300 0.045 0.000 0.917 155 M CB 1.971 34.621 32.600 0.083 0.000 1.669 155 M HN -0.197 nan 8.290 nan 0.000 0.461 156 V N 3.321 123.238 119.914 0.004 0.000 2.733 156 V HA 0.812 4.932 4.120 -0.000 0.000 0.306 156 V C -0.794 175.372 176.094 0.120 0.000 1.084 156 V CA -0.510 61.780 62.300 -0.017 0.000 0.905 156 V CB 2.324 34.038 31.823 -0.182 0.000 1.010 156 V HN 0.909 nan 8.190 nan 0.000 0.424 157 T N 3.426 118.031 114.554 0.085 0.000 2.886 157 T HA 0.729 5.079 4.350 -0.000 0.000 0.292 157 T C -0.961 173.783 174.700 0.072 0.000 1.012 157 T CA -0.532 61.627 62.100 0.098 0.000 0.982 157 T CB 2.055 70.967 68.868 0.075 0.000 1.018 157 T HN 0.389 nan 8.240 nan 0.000 0.451 158 V N 3.691 123.639 119.914 0.058 0.000 2.638 158 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 158 V C -1.038 174.967 176.094 -0.148 0.000 1.052 158 V CA -1.000 61.304 62.300 0.006 0.000 0.885 158 V CB 2.194 34.070 31.823 0.087 0.000 0.999 158 V HN 0.802 nan 8.190 nan 0.000 0.424 159 N N 2.792 121.295 118.700 -0.329 0.000 2.314 159 N HA 0.671 5.411 4.740 -0.000 0.000 0.294 159 N C -1.065 173.935 175.510 -0.849 0.000 1.029 159 N CA -0.397 52.188 53.050 -0.775 0.000 0.845 159 N CB 2.481 40.290 38.487 -1.130 0.000 1.321 159 N HN 0.356 nan 8.380 nan 0.000 0.481 160 V N 2.913 122.255 119.914 -0.954 0.000 2.380 160 V HA 0.359 4.479 4.120 -0.000 0.000 0.268 160 V C -1.188 174.537 176.094 -0.614 0.000 1.008 160 V CA -0.573 61.101 62.300 -1.044 0.000 0.823 160 V CB -0.185 30.851 31.823 -1.312 0.000 1.053 160 V HN 0.420 nan 8.190 nan 0.000 0.446 161 F N 3.254 123.058 119.950 -0.244 0.000 2.309 161 F HA 0.651 5.178 4.527 -0.000 0.000 0.366 161 F C -0.168 175.766 175.800 0.225 0.000 1.104 161 F CA -1.257 56.727 58.000 -0.027 0.000 1.179 161 F CB 0.499 39.510 39.000 0.019 0.000 1.437 161 F HN 0.354 nan 8.300 nan 0.000 0.528 162 W N 0.326 121.673 121.300 0.078 0.000 3.349 162 W HA 0.674 5.334 4.660 -0.000 0.000 0.325 162 W C -0.627 175.887 176.519 -0.008 0.000 1.198 162 W CA -1.325 56.021 57.345 0.001 0.000 0.985 162 W CB 1.161 30.589 29.460 -0.054 0.000 1.556 162 W HN -0.086 nan 8.180 nan 0.000 0.610 163 T N 3.203 117.866 114.554 0.181 0.000 2.937 163 T HA 0.523 4.873 4.350 -0.000 0.000 0.297 163 T C -0.704 173.971 174.700 -0.041 0.000 0.991 163 T CA -0.813 61.320 62.100 0.054 0.000 0.990 163 T CB 1.278 70.142 68.868 -0.007 0.000 0.991 163 T HN 0.033 nan 8.240 nan 0.000 0.440 164 R N 3.639 124.131 120.500 -0.013 0.000 2.500 164 R HA 0.413 4.753 4.340 -0.000 0.000 0.299 164 R C -2.941 173.422 176.300 0.104 0.000 1.038 164 R CA -1.897 54.125 56.100 -0.130 0.000 0.903 164 R CB 2.166 32.253 30.300 -0.355 0.000 1.177 164 R HN 0.409 nan 8.270 nan 0.000 0.455 165 P HA 0.106 nan 4.420 nan 0.000 0.276 165 P C 0.292 177.751 177.300 0.266 0.000 1.261 165 P CA -0.383 62.807 63.100 0.150 0.000 0.800 165 P CB 1.073 32.826 31.700 0.088 0.000 1.066 166 Q N 0.607 120.540 119.800 0.222 0.000 2.234 166 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 166 Q C 1.650 177.780 176.000 0.218 0.000 0.980 166 Q CA 1.951 57.902 55.803 0.246 0.000 0.869 166 Q CB -0.460 28.350 28.738 0.120 0.000 0.912 166 Q HN 0.389 nan 8.270 nan 0.000 0.436 167 E N -0.951 119.336 120.200 0.144 0.000 2.274 167 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 167 E C 1.676 178.313 176.600 0.062 0.000 0.996 167 E CA 0.807 57.257 56.400 0.084 0.000 0.840 167 E CB -0.809 28.926 29.700 0.059 0.000 0.772 167 E HN 0.610 nan 8.360 nan 0.000 0.491 168 Y N 1.022 121.285 120.300 -0.062 0.000 2.224 168 Y HA -0.256 4.294 4.550 -0.000 0.000 0.289 168 Y C 1.564 177.286 175.900 -0.297 0.000 1.146 168 Y CA 1.526 59.501 58.100 -0.209 0.000 1.182 168 Y CB -0.291 37.973 38.460 -0.327 0.000 0.983 168 Y HN -0.102 nan 8.280 nan 0.000 0.524 169 Y N -0.131 120.099 120.300 -0.118 0.000 2.365 169 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 169 Y C 2.078 177.836 175.900 -0.237 0.000 1.119 169 Y CA 1.078 59.023 58.100 -0.259 0.000 1.203 169 Y CB -0.275 38.125 38.460 -0.101 0.000 1.026 169 Y HN 0.084 nan 8.280 nan 0.000 0.549 170 D N 0.027 120.433 120.400 0.010 0.000 2.310 170 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 170 D C 2.149 178.406 176.300 -0.072 0.000 0.965 170 D CA 0.978 54.966 54.000 -0.020 0.000 0.879 170 D CB -0.232 40.575 40.800 0.011 0.000 0.921 170 D HN 0.344 nan 8.370 nan 0.000 0.510 171 A N 0.491 123.229 122.820 -0.137 0.000 1.940 171 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 171 A C 1.245 178.757 177.584 -0.119 0.000 1.176 171 A CA 1.593 53.550 52.037 -0.133 0.000 0.631 171 A CB -0.010 18.884 19.000 -0.177 0.000 0.814 171 A HN 0.253 nan 8.150 nan 0.000 0.446 172 A N -2.310 120.396 122.820 -0.191 0.000 2.486 172 A HA 0.631 4.951 4.320 -0.000 0.000 0.300 172 A C 0.500 178.011 177.584 -0.123 0.000 1.048 172 A CA -0.584 51.397 52.037 -0.093 0.000 0.696 172 A CB 0.768 19.790 19.000 0.036 0.000 1.278 172 A HN 0.237 nan 8.150 nan 0.000 0.405 173 R N 1.325 121.828 120.500 0.005 0.000 2.200 173 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 173 R C 1.433 177.769 176.300 0.060 0.000 1.127 173 R CA 2.320 58.432 56.100 0.021 0.000 0.989 173 R CB -0.100 30.228 30.300 0.047 0.000 0.869 173 R HN 0.910 nan 8.270 nan 0.000 0.459 174 W N 1.515 122.791 121.300 -0.039 0.000 3.003 174 W HA 0.138 4.798 4.660 -0.000 0.000 0.257 174 W C -0.400 176.197 176.519 0.130 0.000 1.308 174 W CA -0.530 56.824 57.345 0.014 0.000 1.529 174 W CB -0.154 29.230 29.460 -0.127 0.000 1.115 174 W HN -0.146 nan 8.180 nan 0.000 0.659 175 R N 0.879 120.973 120.500 -0.677 0.000 2.543 175 R HA 0.293 4.633 4.340 -0.000 0.000 0.277 175 R C 1.398 177.625 176.300 -0.122 0.000 1.074 175 R CA 0.772 56.477 56.100 -0.659 0.000 1.076 175 R CB 0.311 30.145 30.300 -0.778 0.000 0.993 175 R HN 0.224 nan 8.270 nan 0.000 0.459 176 G N 1.566 110.355 108.800 -0.017 0.000 2.189 176 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 176 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 176 G C 0.036 174.831 174.900 -0.174 0.000 0.975 176 G CA 0.256 45.320 45.100 -0.061 0.000 0.644 176 G HN 0.510 nan 8.290 nan 0.000 0.537 177 K N -0.708 119.684 120.400 -0.013 0.000 2.185 177 K HA 0.326 4.646 4.320 -0.000 0.000 0.271 177 K C 1.180 177.768 176.600 -0.020 0.000 1.013 177 K CA -0.608 55.667 56.287 -0.020 0.000 0.943 177 K CB 0.629 33.280 32.500 0.251 0.000 0.998 177 K HN 0.264 nan 8.250 nan 0.000 0.468 178 W N 1.335 122.661 121.300 0.043 0.000 2.317 178 W HA -0.260 4.400 4.660 -0.000 0.000 0.318 178 W C 2.139 178.627 176.519 -0.051 0.000 1.227 178 W CA 1.146 58.490 57.345 -0.001 0.000 1.269 178 W CB -0.108 29.324 29.460 -0.046 0.000 1.155 178 W HN 0.771 nan 8.180 nan 0.000 0.484 179 E N -0.716 119.478 120.200 -0.011 0.000 2.110 179 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 179 E C 1.604 177.958 176.600 -0.410 0.000 0.988 179 E CA 1.785 57.941 56.400 -0.407 0.000 0.804 179 E CB -0.440 28.707 29.700 -0.922 0.000 0.745 179 E HN 0.439 nan 8.360 nan 0.000 0.458 180 W N -0.778 120.686 121.300 0.273 0.000 3.013 180 W HA 0.220 4.880 4.660 -0.000 0.000 0.280 180 W C 1.626 178.382 176.519 0.395 0.000 1.249 180 W CA -0.289 57.231 57.345 0.292 0.000 1.577 180 W CB 0.645 30.336 29.460 0.385 0.000 1.057 180 W HN 0.078 nan 8.180 nan 0.000 0.613 181 D N -2.128 118.601 120.400 0.550 0.000 2.464 181 D HA 0.216 4.856 4.640 -0.000 0.000 0.272 181 D C 1.309 177.826 176.300 0.362 0.000 1.224 181 D CA 1.936 56.249 54.000 0.521 0.000 1.118 181 D CB 0.160 41.190 40.800 0.384 0.000 1.710 181 D HN -0.031 nan 8.370 nan 0.000 0.479 182 G N -0.206 108.781 108.800 0.312 0.000 2.725 182 G HA2 0.198 4.158 3.960 -0.000 0.000 0.220 182 G HA3 0.198 4.158 3.960 -0.000 0.000 0.220 182 G C 0.483 175.498 174.900 0.192 0.000 1.357 182 G CA -0.020 45.304 45.100 0.374 0.000 0.866 182 G HN 0.669 nan 8.290 nan 0.000 0.548 183 G N -2.192 106.767 108.800 0.266 0.000 3.039 183 G HA2 0.749 4.709 3.960 -0.000 0.000 0.159 183 G HA3 0.749 4.709 3.960 -0.000 0.000 0.159 183 G C 1.543 176.617 174.900 0.291 0.000 1.284 183 G CA 1.276 46.474 45.100 0.164 0.000 0.996 183 G HN 1.994 nan 8.290 nan 0.000 0.592 184 A N -0.983 121.984 122.820 0.246 0.000 1.978 184 A HA 0.061 4.381 4.320 -0.000 0.000 0.220 184 A C 2.107 179.733 177.584 0.071 0.000 1.170 184 A CA 1.632 53.758 52.037 0.148 0.000 0.636 184 A CB -0.592 18.436 19.000 0.047 0.000 0.810 184 A HN 0.409 nan 8.150 nan 0.000 0.448 185 F N -1.064 119.000 119.950 0.190 0.000 2.128 185 F HA -0.056 4.471 4.527 -0.000 0.000 0.295 185 F C 2.505 178.351 175.800 0.077 0.000 1.100 185 F CA 1.832 59.904 58.000 0.119 0.000 1.260 185 F CB -0.237 38.847 39.000 0.140 0.000 1.009 185 F HN 0.248 nan 8.300 nan 0.000 0.476 186 M N -0.595 119.218 119.600 0.355 0.000 2.388 186 M HA -0.095 4.385 4.480 -0.000 0.000 0.265 186 M C 1.880 178.291 176.300 0.184 0.000 1.088 186 M CA 1.171 56.589 55.300 0.197 0.000 1.134 186 M CB -0.104 32.636 32.600 0.234 0.000 1.384 186 M HN 0.076 nan 8.290 nan 0.000 0.447 187 N N 0.071 118.908 118.700 0.229 0.000 2.288 187 N HA -0.085 4.655 4.740 -0.000 0.000 0.199 187 N C 1.465 177.091 175.510 0.193 0.000 1.043 187 N CA 1.594 54.779 53.050 0.226 0.000 0.947 187 N CB -0.328 38.324 38.487 0.275 0.000 1.140 187 N HN 0.267 nan 8.380 nan 0.000 0.490 188 Q N 0.438 120.357 119.800 0.199 0.000 2.079 188 Q HA 0.192 4.532 4.340 -0.000 0.000 0.200 188 Q C 1.514 177.575 176.000 0.102 0.000 0.974 188 Q CA 1.869 57.804 55.803 0.221 0.000 0.840 188 Q CB -0.376 28.496 28.738 0.224 0.000 0.898 188 Q HN 0.526 nan 8.270 nan 0.000 0.430 189 A N 0.201 122.993 122.820 -0.047 0.000 2.307 189 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 189 A C 1.871 179.523 177.584 0.113 0.000 1.228 189 A CA 0.591 52.574 52.037 -0.090 0.000 0.857 189 A CB -0.454 18.327 19.000 -0.365 0.000 0.897 189 A HN 0.358 nan 8.150 nan 0.000 0.495 190 S N -0.228 115.505 115.700 0.055 0.000 2.419 190 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 190 S C 1.664 176.239 174.600 -0.040 0.000 1.019 190 S CA 1.367 59.560 58.200 -0.011 0.000 0.982 190 S CB -0.843 62.304 63.200 -0.089 0.000 0.789 190 S HN 0.703 nan 8.310 nan 0.000 0.490 191 H N -0.138 118.990 119.070 0.097 0.000 2.457 191 H HA 0.041 4.597 4.556 -0.000 0.000 0.294 191 H C 1.390 176.591 175.328 -0.212 0.000 1.064 191 H CA 1.567 57.568 56.048 -0.079 0.000 1.330 191 H CB -0.247 29.435 29.762 -0.134 0.000 1.395 191 H HN 0.633 nan 8.280 nan 0.000 0.541 192 Y N -0.652 119.700 120.300 0.087 0.000 2.389 192 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 192 Y C 2.661 178.602 175.900 0.069 0.000 1.117 192 Y CA 0.085 58.216 58.100 0.051 0.000 1.195 192 Y CB -0.041 38.382 38.460 -0.062 0.000 1.076 192 Y HN -0.137 nan 8.280 nan 0.000 0.548 193 V N 0.505 120.536 119.914 0.195 0.000 2.392 193 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 193 V C 1.893 178.054 176.094 0.111 0.000 1.059 193 V CA 2.284 64.669 62.300 0.142 0.000 1.051 193 V CB -0.539 31.354 31.823 0.116 0.000 0.658 193 V HN 0.389 nan 8.190 nan 0.000 0.455 194 D N 0.133 120.584 120.400 0.084 0.000 2.133 194 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 194 D C 1.972 178.386 176.300 0.190 0.000 0.997 194 D CA 1.539 55.589 54.000 0.083 0.000 0.840 194 D CB -0.186 40.614 40.800 -0.001 0.000 0.947 194 D HN 0.430 nan 8.370 nan 0.000 0.452 195 L N -0.214 121.135 121.223 0.209 0.000 2.141 195 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 195 L C 2.584 179.642 176.870 0.313 0.000 1.094 195 L CA 0.376 55.409 54.840 0.322 0.000 0.763 195 L CB -0.502 41.701 42.059 0.240 0.000 0.908 195 L HN 0.180 nan 8.230 nan 0.000 0.437 196 L N -0.122 121.274 121.223 0.288 0.000 1.971 196 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 196 L C 2.517 179.645 176.870 0.431 0.000 1.072 196 L CA 1.899 56.976 54.840 0.395 0.000 0.758 196 L CB -0.686 41.503 42.059 0.218 0.000 0.889 196 L HN 0.427 nan 8.230 nan 0.000 0.433 197 D N -0.891 119.675 120.400 0.278 0.000 2.120 197 D HA -0.219 4.421 4.640 -0.000 0.000 0.202 197 D C 2.055 178.525 176.300 0.283 0.000 0.972 197 D CA 0.925 55.080 54.000 0.257 0.000 0.837 197 D CB -0.052 40.838 40.800 0.150 0.000 0.989 197 D HN 0.348 nan 8.370 nan 0.000 0.469 198 W N 1.673 123.033 121.300 0.100 0.000 2.335 198 W HA -0.123 4.536 4.660 -0.000 0.000 0.311 198 W C 2.220 178.783 176.519 0.075 0.000 1.213 198 W CA 1.293 58.685 57.345 0.078 0.000 1.274 198 W CB -0.628 28.870 29.460 0.063 0.000 1.148 198 W HN -0.025 nan 8.180 nan 0.000 0.498 199 L N -0.860 120.350 121.223 -0.021 0.000 2.084 199 L HA -0.150 4.190 4.340 -0.000 0.000 0.202 199 L C 2.189 178.946 176.870 -0.189 0.000 1.074 199 L CA 1.156 55.823 54.840 -0.289 0.000 0.757 199 L CB -0.981 40.996 42.059 -0.136 0.000 0.918 199 L HN -0.198 nan 8.230 nan 0.000 0.444 200 V N -0.963 118.919 119.914 -0.053 0.000 2.649 200 V HA 0.232 4.352 4.120 -0.000 0.000 0.248 200 V C 0.976 177.075 176.094 0.007 0.000 1.054 200 V CA 0.938 63.145 62.300 -0.155 0.000 1.073 200 V CB -0.424 31.130 31.823 -0.448 0.000 0.699 200 V HN 0.634 nan 8.190 nan 0.000 0.463 201 G N -0.247 108.659 108.800 0.177 0.000 2.334 201 G HA2 0.056 4.016 3.960 -0.000 0.000 0.315 201 G HA3 0.056 4.016 3.960 -0.000 0.000 0.315 201 G C -3.369 171.694 174.900 0.273 0.000 1.284 201 G CA -0.771 44.446 45.100 0.194 0.000 0.985 201 G HN 0.059 nan 8.290 nan 0.000 0.504 202 P HA 0.441 nan 4.420 nan 0.000 0.271 202 P C 0.105 177.403 177.300 -0.004 0.000 1.220 202 P CA -0.249 62.894 63.100 0.072 0.000 0.768 202 P CB 1.273 32.988 31.700 0.026 0.000 0.848 203 V N 3.830 123.633 119.914 -0.186 0.000 2.583 203 V HA 0.041 4.161 4.120 -0.000 0.000 0.287 203 V C 1.732 177.659 176.094 -0.278 0.000 1.051 203 V CA 0.262 62.285 62.300 -0.462 0.000 1.010 203 V CB 1.019 32.496 31.823 -0.578 0.000 0.988 203 V HN 0.684 nan 8.190 nan 0.000 0.478 204 E N 3.079 123.125 120.200 -0.256 0.000 2.166 204 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 204 E C 0.569 177.070 176.600 -0.166 0.000 0.967 204 E CA 0.963 57.269 56.400 -0.157 0.000 0.840 204 E CB 0.679 30.322 29.700 -0.095 0.000 0.795 204 E HN 0.812 nan 8.360 nan 0.000 0.470 205 S N -0.656 114.923 115.700 -0.201 0.000 2.597 205 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 205 S C -0.888 173.600 174.600 -0.187 0.000 1.132 205 S CA -0.429 57.667 58.200 -0.173 0.000 0.835 205 S CB 1.413 64.545 63.200 -0.113 0.000 1.092 205 S HN 0.283 nan 8.310 nan 0.000 0.457 206 V N -0.377 119.437 119.914 -0.167 0.000 2.962 206 V HA 0.897 5.017 4.120 -0.000 0.000 0.313 206 V C -1.460 174.579 176.094 -0.092 0.000 1.099 206 V CA -0.867 61.339 62.300 -0.157 0.000 0.971 206 V CB 1.431 33.124 31.823 -0.215 0.000 1.028 206 V HN 1.213 nan 8.190 nan 0.000 0.430 207 Y N 2.239 122.437 120.300 -0.170 0.000 2.446 207 Y HA 0.884 5.434 4.550 -0.000 0.000 0.345 207 Y C -0.084 175.685 175.900 -0.218 0.000 0.984 207 Y CA 0.024 58.004 58.100 -0.200 0.000 1.058 207 Y CB 1.933 40.274 38.460 -0.198 0.000 1.220 207 Y HN 1.263 nan 8.280 nan 0.000 0.455 208 A N 4.257 126.643 122.820 -0.724 0.000 2.498 208 A HA 0.769 5.089 4.320 -0.000 0.000 0.298 208 A C -2.396 174.876 177.584 -0.519 0.000 1.075 208 A CA -0.570 51.212 52.037 -0.425 0.000 0.714 208 A CB 1.003 19.789 19.000 -0.356 0.000 1.299 208 A HN 0.696 nan 8.150 nan 0.000 0.407 209 Y N 0.139 120.426 120.300 -0.021 0.000 2.446 209 Y HA 0.712 5.262 4.550 -0.000 0.000 0.345 209 Y C 0.824 176.759 175.900 0.058 0.000 0.984 209 Y CA 0.069 58.186 58.100 0.029 0.000 1.058 209 Y CB 2.656 41.185 38.460 0.115 0.000 1.220 209 Y HN 0.920 nan 8.280 nan 0.000 0.455 210 T N -0.612 114.073 114.554 0.218 0.000 2.816 210 T HA 0.983 5.333 4.350 -0.000 0.000 0.299 210 T C -1.077 173.722 174.700 0.164 0.000 1.230 210 T CA -0.629 61.602 62.100 0.218 0.000 1.007 210 T CB 1.959 70.951 68.868 0.207 0.000 1.289 210 T HN 1.132 nan 8.240 nan 0.000 0.508 211 A N 0.340 123.245 122.820 0.142 0.000 2.586 211 A HA 0.733 5.053 4.320 -0.000 0.000 0.290 211 A C -0.642 176.978 177.584 0.061 0.000 1.086 211 A CA -0.946 51.147 52.037 0.093 0.000 0.665 211 A CB 1.038 20.082 19.000 0.074 0.000 1.279 211 A HN 0.941 nan 8.150 nan 0.000 0.423 212 T N 2.337 116.905 114.554 0.024 0.000 3.016 212 T HA 0.383 4.733 4.350 -0.000 0.000 0.335 212 T C 0.862 175.553 174.700 -0.015 0.000 1.176 212 T CA -0.103 61.984 62.100 -0.022 0.000 0.987 212 T CB -0.273 68.560 68.868 -0.058 0.000 1.073 212 T HN 0.445 nan 8.240 nan 0.000 0.547 213 L N 0.956 122.176 121.223 -0.005 0.000 2.509 213 L HA 0.267 4.607 4.340 -0.000 0.000 0.222 213 L C 1.920 178.784 176.870 -0.011 0.000 1.123 213 L CA 0.411 55.250 54.840 -0.002 0.000 0.856 213 L CB -0.145 41.918 42.059 0.008 0.000 0.985 213 L HN 0.730 nan 8.230 nan 0.000 0.456 214 A N -1.822 120.984 122.820 -0.024 0.000 1.485 214 A HA 0.212 4.532 4.320 -0.000 0.000 0.211 214 A C 0.604 178.161 177.584 -0.044 0.000 1.759 214 A CA -0.438 51.586 52.037 -0.022 0.000 1.385 214 A CB 0.327 19.326 19.000 -0.001 0.000 1.293 214 A HN -0.028 nan 8.150 nan 0.000 0.400 215 R N 0.931 121.383 120.500 -0.080 0.000 2.863 215 R HA 0.246 4.586 4.340 -0.000 0.000 0.273 215 R C -0.480 175.727 176.300 -0.155 0.000 1.057 215 R CA 0.026 56.042 56.100 -0.139 0.000 1.191 215 R CB -0.091 30.014 30.300 -0.325 0.000 1.104 215 R HN 0.371 nan 8.270 nan 0.000 0.519 216 R N 1.983 122.392 120.500 -0.153 0.000 2.755 216 R HA 0.332 4.672 4.340 -0.000 0.000 0.268 216 R C 0.113 176.303 176.300 -0.184 0.000 1.295 216 R CA -0.077 55.946 56.100 -0.129 0.000 1.379 216 R CB -0.178 30.082 30.300 -0.067 0.000 1.170 216 R HN 0.514 nan 8.270 nan 0.000 0.584 217 I N -3.374 117.047 120.570 -0.249 0.000 3.343 217 I HA 0.389 4.559 4.170 -0.000 0.000 0.315 217 I C 0.405 176.359 176.117 -0.273 0.000 1.153 217 I CA -1.066 60.065 61.300 -0.282 0.000 0.952 217 I CB 2.061 39.791 38.000 -0.450 0.000 1.287 217 I HN 0.105 nan 8.210 nan 0.000 0.472 218 E N 0.924 120.912 120.200 -0.353 0.000 2.190 218 E HA 0.210 4.560 4.350 -0.000 0.000 0.191 218 E C 0.788 176.941 176.600 -0.744 0.000 0.978 218 E CA 0.538 56.678 56.400 -0.433 0.000 0.839 218 E CB 0.431 29.821 29.700 -0.516 0.000 0.787 218 E HN 0.699 nan 8.360 nan 0.000 0.473 219 A N 1.914 124.171 122.820 -0.939 0.000 2.298 219 A HA 0.194 4.514 4.320 -0.000 0.000 0.302 219 A C 0.041 177.346 177.584 -0.464 0.000 1.177 219 A CA -0.670 50.641 52.037 -1.211 0.000 0.912 219 A CB 0.400 18.680 19.000 -1.199 0.000 1.331 219 A HN 0.084 nan 8.150 nan 0.000 0.504 220 E N 0.164 120.223 120.200 -0.235 0.000 2.360 220 E HA 0.066 4.416 4.350 -0.000 0.000 0.269 220 E C -0.986 175.621 176.600 0.012 0.000 1.022 220 E CA 0.294 56.691 56.400 -0.004 0.000 0.887 220 E CB 0.920 30.722 29.700 0.171 0.000 0.990 220 E HN 0.583 nan 8.360 nan 0.000 0.426 221 D N 1.525 121.928 120.400 0.005 0.000 2.349 221 D HA 0.096 4.736 4.640 -0.000 0.000 0.214 221 D C -0.447 175.896 176.300 0.073 0.000 1.063 221 D CA -0.158 53.861 54.000 0.032 0.000 0.847 221 D CB 0.470 41.263 40.800 -0.012 0.000 0.933 221 D HN 0.311 nan 8.370 nan 0.000 0.513 222 T N -1.061 113.558 114.554 0.109 0.000 3.012 222 T HA 0.706 5.056 4.350 -0.000 0.000 0.330 222 T C -0.476 174.362 174.700 0.231 0.000 1.321 222 T CA -0.498 61.676 62.100 0.123 0.000 1.067 222 T CB 2.017 70.937 68.868 0.088 0.000 1.235 222 T HN 0.284 nan 8.240 nan 0.000 0.479 223 G N 0.504 109.486 108.800 0.304 0.000 2.506 223 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 223 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 223 G C -2.206 173.002 174.900 0.513 0.000 1.425 223 G CA -0.494 44.891 45.100 0.473 0.000 0.788 223 G HN 0.750 nan 8.290 nan 0.000 0.490 224 V N -0.373 119.818 119.914 0.462 0.000 2.841 224 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 224 V C -0.047 176.225 176.094 0.296 0.000 1.090 224 V CA -0.273 62.265 62.300 0.398 0.000 0.930 224 V CB 1.781 33.798 31.823 0.323 0.000 1.014 224 V HN 1.720 nan 8.190 nan 0.000 0.425 225 A N 2.707 125.669 122.820 0.236 0.000 2.374 225 A HA 0.969 5.289 4.320 -0.000 0.000 0.305 225 A C -0.289 177.351 177.584 0.094 0.000 1.053 225 A CA -0.192 51.890 52.037 0.074 0.000 0.726 225 A CB 1.630 20.608 19.000 -0.036 0.000 1.229 225 A HN 1.426 nan 8.150 nan 0.000 0.431 226 A N 1.843 124.711 122.820 0.079 0.000 2.295 226 A HA 0.857 5.177 4.320 -0.000 0.000 0.318 226 A C -0.665 176.910 177.584 -0.016 0.000 1.134 226 A CA -0.408 51.670 52.037 0.068 0.000 0.827 226 A CB 0.527 19.581 19.000 0.091 0.000 1.136 226 A HN 0.920 nan 8.150 nan 0.000 0.493 227 L N 0.833 122.031 121.223 -0.042 0.000 2.422 227 L HA 0.675 5.015 4.340 -0.000 0.000 0.264 227 L C -0.084 176.705 176.870 -0.135 0.000 0.984 227 L CA -0.546 54.166 54.840 -0.214 0.000 0.819 227 L CB 2.250 44.030 42.059 -0.466 0.000 1.330 227 L HN 0.880 nan 8.230 nan 0.000 0.410 228 R N 1.711 122.098 120.500 -0.187 0.000 2.621 228 R HA 0.448 4.788 4.340 -0.000 0.000 0.292 228 R C -1.532 174.684 176.300 -0.139 0.000 0.969 228 R CA -0.475 55.603 56.100 -0.036 0.000 0.887 228 R CB 1.660 31.965 30.300 0.009 0.000 1.180 228 R HN 0.544 nan 8.270 nan 0.000 0.450 229 W N 4.202 125.444 121.300 -0.097 0.000 2.375 229 W HA 0.274 4.934 4.660 -0.000 0.000 0.336 229 W C 1.097 177.476 176.519 -0.234 0.000 1.160 229 W CA -0.551 56.657 57.345 -0.229 0.000 1.266 229 W CB 1.196 30.391 29.460 -0.442 0.000 1.195 229 W HN 0.672 nan 8.180 nan 0.000 0.599 230 R N 0.194 120.670 120.500 -0.040 0.000 2.117 230 R HA -0.232 4.108 4.340 -0.000 0.000 0.243 230 R C 1.581 177.893 176.300 0.019 0.000 1.143 230 R CA 2.123 58.206 56.100 -0.028 0.000 0.968 230 R CB -0.499 29.785 30.300 -0.025 0.000 0.863 230 R HN 0.542 nan 8.270 nan 0.000 0.444 231 H N -1.753 117.395 119.070 0.129 0.000 2.547 231 H HA 0.258 4.814 4.556 -0.000 0.000 0.266 231 H C 1.163 176.536 175.328 0.075 0.000 0.988 231 H CA 0.461 56.548 56.048 0.067 0.000 1.147 231 H CB 0.052 29.820 29.762 0.009 0.000 1.365 231 H HN 0.388 nan 8.280 nan 0.000 0.589 232 G N -0.905 108.066 108.800 0.286 0.000 2.201 232 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 232 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 232 G C 0.662 175.729 174.900 0.278 0.000 0.994 232 G CA -0.089 45.153 45.100 0.238 0.000 0.644 232 G HN 0.872 nan 8.290 nan 0.000 0.508 233 A N 0.046 123.085 122.820 0.366 0.000 2.406 233 A HA 0.789 5.109 4.320 -0.000 0.000 0.243 233 A C 0.421 178.261 177.584 0.426 0.000 1.082 233 A CA 1.006 53.199 52.037 0.259 0.000 0.786 233 A CB 0.315 19.318 19.000 0.006 0.000 1.029 233 A HN 0.696 nan 8.150 nan 0.000 0.495 234 M N -0.288 119.524 119.600 0.355 0.000 2.691 234 M HA 0.693 5.173 4.480 -0.000 0.000 0.293 234 M C 0.217 176.763 176.300 0.410 0.000 1.259 234 M CA 0.168 55.694 55.300 0.377 0.000 0.827 234 M CB 2.877 35.598 32.600 0.202 0.000 1.753 234 M HN 1.141 nan 8.290 nan 0.000 0.465 235 G N 0.023 109.039 108.800 0.360 0.000 2.321 235 G HA2 0.551 4.511 3.960 -0.000 0.000 0.296 235 G HA3 0.551 4.511 3.960 -0.000 0.000 0.296 235 G C -2.007 173.027 174.900 0.223 0.000 1.287 235 G CA -0.197 45.100 45.100 0.328 0.000 0.846 235 G HN 0.974 nan 8.290 nan 0.000 0.508 236 S N -1.595 114.226 115.700 0.201 0.000 2.570 236 S HA 0.769 5.239 4.470 -0.000 0.000 0.270 236 S C -1.321 173.370 174.600 0.152 0.000 1.149 236 S CA -0.620 57.672 58.200 0.153 0.000 0.837 236 S CB 1.925 65.213 63.200 0.146 0.000 1.124 236 S HN 1.701 nan 8.310 nan 0.000 0.465 237 I N 1.924 122.587 120.570 0.154 0.000 2.418 237 I HA 0.508 4.678 4.170 -0.000 0.000 0.287 237 I C -1.502 174.711 176.117 0.160 0.000 1.008 237 I CA -0.684 60.700 61.300 0.141 0.000 1.104 237 I CB 1.230 39.343 38.000 0.189 0.000 1.264 237 I HN 0.749 nan 8.210 nan 0.000 0.438 238 N N 7.169 125.896 118.700 0.045 0.000 2.407 238 N HA 0.491 5.231 4.740 -0.000 0.000 0.277 238 N C -1.402 174.077 175.510 -0.053 0.000 0.995 238 N CA -0.454 52.660 53.050 0.106 0.000 0.903 238 N CB 2.712 41.325 38.487 0.209 0.000 1.218 238 N HN 0.246 nan 8.380 nan 0.000 0.487 239 V N 1.002 120.880 119.914 -0.060 0.000 2.638 239 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 239 V C -0.010 176.049 176.094 -0.059 0.000 1.052 239 V CA -0.500 61.627 62.300 -0.288 0.000 0.885 239 V CB 2.069 33.352 31.823 -0.898 0.000 0.999 239 V HN 0.687 nan 8.190 nan 0.000 0.424 240 T N 4.270 118.840 114.554 0.026 0.000 2.894 240 T HA 0.475 4.825 4.350 -0.000 0.000 0.309 240 T C -0.043 174.700 174.700 0.071 0.000 1.208 240 T CA -0.503 61.631 62.100 0.056 0.000 1.016 240 T CB 1.621 70.541 68.868 0.087 0.000 1.192 240 T HN 0.433 nan 8.240 nan 0.000 0.491 241 M N 3.510 123.164 119.600 0.089 0.000 2.383 241 M HA 0.368 4.848 4.480 -0.000 0.000 0.247 241 M C 0.697 177.075 176.300 0.131 0.000 1.117 241 M CA 0.383 55.766 55.300 0.138 0.000 0.995 241 M CB -0.468 32.238 32.600 0.176 0.000 1.480 241 M HN 0.523 nan 8.290 nan 0.000 0.485 242 L N 0.202 121.488 121.223 0.104 0.000 2.791 242 L HA 0.165 4.505 4.340 -0.000 0.000 0.239 242 L C 0.148 177.074 176.870 0.094 0.000 1.203 242 L CA -0.145 54.749 54.840 0.090 0.000 1.002 242 L CB -0.376 41.720 42.059 0.062 0.000 1.295 242 L HN 0.038 nan 8.230 nan 0.000 0.504 243 T N -0.576 114.042 114.554 0.106 0.000 2.901 243 T HA 0.033 4.383 4.350 -0.000 0.000 0.301 243 T C -0.521 174.245 174.700 0.109 0.000 1.012 243 T CA 0.152 62.312 62.100 0.100 0.000 1.135 243 T CB 0.756 69.696 68.868 0.120 0.000 0.936 243 T HN 0.032 nan 8.240 nan 0.000 0.539 244 Y N 5.878 126.181 120.300 0.005 0.000 2.350 244 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 244 Y C -1.727 174.176 175.900 0.006 0.000 1.006 244 Y CA -2.178 55.923 58.100 0.003 0.000 1.166 244 Y CB 1.270 39.725 38.460 -0.008 0.000 1.168 244 Y HN 0.434 nan 8.280 nan 0.000 0.502 245 P HA 0.124 nan 4.420 nan 0.000 0.291 245 P C -1.569 175.570 177.300 -0.268 0.000 1.388 245 P CA 0.155 62.856 63.100 -0.664 0.000 1.061 245 P CB 0.694 31.864 31.700 -0.884 0.000 1.534 246 Q N -1.537 118.154 119.800 -0.183 0.000 2.756 246 Q HA 0.280 4.620 4.340 -0.000 0.000 0.295 246 Q C -1.464 174.499 176.000 -0.062 0.000 0.903 246 Q CA -0.910 54.825 55.803 -0.115 0.000 0.768 246 Q CB -0.180 28.482 28.738 -0.128 0.000 1.472 246 Q HN -0.328 nan 8.270 nan 0.000 0.416 247 N N 0.742 119.391 118.700 -0.084 0.000 2.357 247 N HA 0.002 4.742 4.740 -0.000 0.000 0.257 247 N C 0.108 175.643 175.510 0.041 0.000 1.250 247 N CA 0.201 53.227 53.050 -0.040 0.000 0.862 247 N CB 0.716 39.024 38.487 -0.298 0.000 1.066 247 N HN 0.623 nan 8.380 nan 0.000 0.468 248 L N 1.964 123.292 121.223 0.176 0.000 2.349 248 L HA 0.364 4.704 4.340 -0.000 0.000 0.200 248 L C 0.292 177.271 176.870 0.181 0.000 1.064 248 L CA 1.280 56.215 54.840 0.159 0.000 0.821 248 L CB 0.034 42.221 42.059 0.214 0.000 1.027 248 L HN 0.666 nan 8.230 nan 0.000 0.476 249 E N -1.706 118.656 120.200 0.270 0.000 2.343 249 E HA 0.563 4.913 4.350 -0.000 0.000 0.278 249 E C -1.273 175.391 176.600 0.107 0.000 0.910 249 E CA -0.421 56.070 56.400 0.152 0.000 0.757 249 E CB 1.755 31.520 29.700 0.108 0.000 1.218 249 E HN 0.129 nan 8.360 nan 0.000 0.435 250 G N 1.951 110.797 108.800 0.077 0.000 2.975 250 G HA2 0.451 4.411 3.960 -0.000 0.000 0.299 250 G HA3 0.451 4.411 3.960 -0.000 0.000 0.299 250 G C -1.057 173.895 174.900 0.087 0.000 1.587 250 G CA -0.194 44.889 45.100 -0.028 0.000 1.052 250 G HN 0.422 nan 8.290 nan 0.000 0.545 251 S N 0.938 116.631 115.700 -0.011 0.000 2.632 251 S HA 0.856 5.326 4.470 -0.000 0.000 0.289 251 S C -0.864 173.790 174.600 0.089 0.000 1.115 251 S CA -0.956 57.285 58.200 0.068 0.000 0.889 251 S CB 2.511 65.721 63.200 0.017 0.000 1.116 251 S HN 0.889 nan 8.310 nan 0.000 0.486 252 I N 0.717 121.353 120.570 0.109 0.000 2.656 252 I HA 0.590 4.760 4.170 -0.000 0.000 0.292 252 I C -1.570 174.592 176.117 0.075 0.000 1.144 252 I CA -0.103 61.256 61.300 0.098 0.000 1.038 252 I CB 2.192 40.270 38.000 0.129 0.000 1.244 252 I HN 0.803 nan 8.210 nan 0.000 0.420 253 T N 7.809 122.391 114.554 0.047 0.000 2.861 253 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 253 T C -0.656 174.031 174.700 -0.021 0.000 1.003 253 T CA -0.352 61.767 62.100 0.031 0.000 0.977 253 T CB 1.403 70.292 68.868 0.035 0.000 0.996 253 T HN 0.328 nan 8.240 nan 0.000 0.448 254 I N 3.853 124.389 120.570 -0.058 0.000 2.499 254 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 254 I C -1.101 174.927 176.117 -0.150 0.000 1.048 254 I CA -0.863 60.316 61.300 -0.201 0.000 1.062 254 I CB 1.901 39.633 38.000 -0.446 0.000 1.238 254 I HN 0.317 nan 8.210 nan 0.000 0.426 255 L N 5.615 126.744 121.223 -0.156 0.000 2.381 255 L HA 0.827 5.167 4.340 -0.000 0.000 0.274 255 L C 0.168 176.967 176.870 -0.118 0.000 0.988 255 L CA -0.414 54.396 54.840 -0.049 0.000 0.824 255 L CB 1.923 44.000 42.059 0.029 0.000 1.263 255 L HN 0.711 nan 8.230 nan 0.000 0.410 256 G N 0.574 109.326 108.800 -0.080 0.000 3.015 256 G HA2 0.292 4.252 3.960 -0.000 0.000 0.281 256 G HA3 0.292 4.252 3.960 -0.000 0.000 0.281 256 G C 0.231 174.993 174.900 -0.230 0.000 1.386 256 G CA -0.262 44.619 45.100 -0.365 0.000 0.959 256 G HN 0.685 nan 8.290 nan 0.000 0.522 257 E N -0.346 119.609 120.200 -0.407 0.000 2.085 257 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 257 E C 1.116 177.729 176.600 0.022 0.000 0.994 257 E CA 1.552 57.953 56.400 0.001 0.000 0.801 257 E CB -0.059 29.627 29.700 -0.023 0.000 0.743 257 E HN 0.447 nan 8.360 nan 0.000 0.453 258 K N -0.829 119.547 120.400 -0.040 0.000 2.972 258 K HA 0.404 4.724 4.320 -0.000 0.000 0.209 258 K C -0.373 176.130 176.600 -0.162 0.000 1.128 258 K CA -0.071 56.184 56.287 -0.054 0.000 1.024 258 K CB 1.402 33.893 32.500 -0.014 0.000 0.754 258 K HN 0.107 nan 8.250 nan 0.000 0.454 259 G N 0.332 108.939 108.800 -0.320 0.000 2.733 259 G HA2 0.400 4.360 3.960 -0.000 0.000 0.297 259 G HA3 0.400 4.360 3.960 -0.000 0.000 0.297 259 G C -1.615 172.949 174.900 -0.560 0.000 1.452 259 G CA -0.334 44.158 45.100 -1.014 0.000 0.940 259 G HN -0.044 nan 8.290 nan 0.000 0.547 260 T N 0.708 114.815 114.554 -0.746 0.000 2.937 260 T HA 0.644 4.994 4.350 -0.000 0.000 0.297 260 T C -0.768 173.730 174.700 -0.337 0.000 0.991 260 T CA -0.349 61.577 62.100 -0.290 0.000 0.990 260 T CB 1.732 70.471 68.868 -0.215 0.000 0.991 260 T HN 0.556 nan 8.240 nan 0.000 0.440 261 V N 3.423 123.312 119.914 -0.042 0.000 2.925 261 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 261 V C -0.456 175.693 176.094 0.092 0.000 1.104 261 V CA -1.050 61.260 62.300 0.016 0.000 0.954 261 V CB 2.442 34.355 31.823 0.150 0.000 1.022 261 V HN 0.794 nan 8.190 nan 0.000 0.427 262 R N 2.431 123.015 120.500 0.141 0.000 2.533 262 R HA 0.735 5.075 4.340 -0.000 0.000 0.288 262 R C -2.263 174.136 176.300 0.165 0.000 1.039 262 R CA -0.412 55.763 56.100 0.125 0.000 0.909 262 R CB 2.151 32.507 30.300 0.093 0.000 1.195 262 R HN 0.491 nan 8.270 nan 0.000 0.438 263 V N 4.653 124.660 119.914 0.156 0.000 2.328 263 V HA 0.565 4.685 4.120 -0.000 0.000 0.278 263 V C 0.669 176.835 176.094 0.121 0.000 1.021 263 V CA -0.130 62.262 62.300 0.154 0.000 0.838 263 V CB 0.988 32.915 31.823 0.174 0.000 0.999 263 V HN 0.964 nan 8.190 nan 0.000 0.447 264 G N 2.711 111.571 108.800 0.099 0.000 2.857 264 G HA2 0.879 4.839 3.960 -0.000 0.000 0.217 264 G HA3 0.879 4.839 3.960 -0.000 0.000 0.217 264 G C 0.100 175.036 174.900 0.060 0.000 1.357 264 G CA -0.273 44.873 45.100 0.077 0.000 1.033 264 G HN 1.450 nan 8.290 nan 0.000 0.571 265 G N -2.777 106.043 108.800 0.033 0.000 2.498 265 G HA2 0.205 4.165 3.960 -0.000 0.000 0.651 265 G HA3 0.205 4.165 3.960 -0.000 0.000 0.651 265 G C 0.698 175.598 174.900 -0.001 0.000 1.284 265 G CA 0.498 45.589 45.100 -0.016 0.000 0.950 265 G HN 1.900 nan 8.290 nan 0.000 0.511 266 V N -3.185 116.676 119.914 -0.088 0.000 3.461 266 V HA 0.592 4.712 4.120 -0.000 0.000 0.267 266 V C 1.367 177.566 176.094 0.175 0.000 1.186 266 V CA 1.879 64.175 62.300 -0.006 0.000 1.154 266 V CB 0.018 31.740 31.823 -0.167 0.000 0.802 266 V HN 2.573 nan 8.190 nan 0.000 0.474 267 A N 0.214 123.108 122.820 0.123 0.000 3.426 267 A HA 0.555 4.875 4.320 -0.000 0.000 0.222 267 A C 0.433 178.164 177.584 0.245 0.000 1.090 267 A CA 0.198 52.443 52.037 0.346 0.000 1.026 267 A CB -0.016 19.231 19.000 0.411 0.000 1.342 267 A HN 1.587 nan 8.150 nan 0.000 0.695 268 V N -0.689 119.366 119.914 0.235 0.000 5.359 268 V HA -0.315 3.805 4.120 -0.000 0.000 0.278 268 V C 0.538 176.706 176.094 0.123 0.000 0.622 268 V CA 1.877 64.290 62.300 0.188 0.000 0.649 268 V CB -2.839 29.114 31.823 0.216 0.000 0.408 268 V HN 1.187 nan 8.190 nan 0.000 0.918 269 N N 0.105 118.848 118.700 0.071 0.000 2.171 269 N HA 0.128 4.868 4.740 -0.000 0.000 0.212 269 N C 0.554 176.080 175.510 0.027 0.000 1.184 269 N CA 0.149 53.221 53.050 0.036 0.000 0.888 269 N CB 1.072 39.537 38.487 -0.035 0.000 1.038 269 N HN 0.896 nan 8.380 nan 0.000 0.517 270 R N 1.237 121.763 120.500 0.045 0.000 2.531 270 R HA 0.340 4.680 4.340 -0.000 0.000 0.293 270 R C -1.197 175.147 176.300 0.074 0.000 1.124 270 R CA -0.497 55.630 56.100 0.045 0.000 0.945 270 R CB 1.048 31.363 30.300 0.025 0.000 1.195 270 R HN -0.043 nan 8.270 nan 0.000 0.433 271 I N 4.800 125.419 120.570 0.082 0.000 2.662 271 I HA -0.047 4.123 4.170 -0.000 0.000 0.285 271 I C 0.269 176.453 176.117 0.111 0.000 1.161 271 I CA 0.423 61.801 61.300 0.130 0.000 1.415 271 I CB 0.741 38.807 38.000 0.110 0.000 1.385 271 I HN 0.674 nan 8.210 nan 0.000 0.552 272 D N 3.967 124.445 120.400 0.129 0.000 2.423 272 D HA 0.097 4.737 4.640 -0.000 0.000 0.208 272 D C 0.165 176.538 176.300 0.121 0.000 1.068 272 D CA 0.629 54.690 54.000 0.102 0.000 0.860 272 D CB 0.585 41.436 40.800 0.085 0.000 0.992 272 D HN 0.466 nan 8.370 nan 0.000 0.504 273 E N -0.150 120.152 120.200 0.170 0.000 2.304 273 E HA 0.291 4.641 4.350 -0.000 0.000 0.277 273 E C -1.974 174.784 176.600 0.263 0.000 0.898 273 E CA -0.716 55.780 56.400 0.160 0.000 0.764 273 E CB 1.620 31.375 29.700 0.092 0.000 1.216 273 E HN -0.080 nan 8.360 nan 0.000 0.419 274 W N 6.582 127.878 121.300 -0.005 0.000 2.916 274 W HA 0.372 5.032 4.660 -0.000 0.000 0.317 274 W C -1.652 174.844 176.519 -0.038 0.000 1.047 274 W CA -0.462 56.884 57.345 0.002 0.000 1.234 274 W CB 0.752 30.268 29.460 0.093 0.000 1.143 274 W HN 0.531 nan 8.180 nan 0.000 0.372 275 K N 5.429 125.634 120.400 -0.324 0.000 2.565 275 K HA 0.589 4.909 4.320 -0.000 0.000 0.249 275 K C -1.340 174.864 176.600 -0.660 0.000 0.958 275 K CA -0.612 55.517 56.287 -0.263 0.000 0.806 275 K CB 2.342 34.733 32.500 -0.182 0.000 1.194 275 K HN 0.068 nan 8.250 nan 0.000 0.434 276 F N -0.034 119.770 119.950 -0.242 0.000 2.603 276 F HA 0.396 4.923 4.527 -0.000 0.000 0.317 276 F C 1.170 176.883 175.800 -0.145 0.000 1.066 276 F CA -0.898 56.936 58.000 -0.276 0.000 0.941 276 F CB 1.868 40.644 39.000 -0.373 0.000 1.291 276 F HN 0.651 nan 8.300 nan 0.000 0.472 277 A N 0.280 123.140 122.820 0.067 0.000 2.067 277 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 277 A C 0.351 177.958 177.584 0.039 0.000 1.158 277 A CA 1.227 53.283 52.037 0.031 0.000 0.661 277 A CB -0.665 18.343 19.000 0.012 0.000 0.801 277 A HN 0.673 nan 8.150 nan 0.000 0.452 278 E N -0.672 119.557 120.200 0.048 0.000 2.383 278 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 278 E C -3.319 173.307 176.600 0.042 0.000 0.918 278 E CA -2.101 54.319 56.400 0.033 0.000 0.764 278 E CB 1.740 31.447 29.700 0.011 0.000 1.252 278 E HN 0.092 nan 8.360 nan 0.000 0.449 279 P HA 0.396 nan 4.420 nan 0.000 0.301 279 P C -0.955 176.414 177.300 0.115 0.000 1.309 279 P CA -0.339 62.814 63.100 0.088 0.000 0.782 279 P CB 1.377 33.125 31.700 0.081 0.000 1.282 280 H N -1.580 117.487 119.070 -0.005 0.000 3.114 280 H HA 0.152 4.708 4.556 -0.000 0.000 0.325 280 H C -2.420 172.908 175.328 -0.000 0.000 1.206 280 H CA -1.032 54.999 56.048 -0.028 0.000 1.316 280 H CB 1.612 31.322 29.762 -0.086 0.000 1.981 280 H HN 0.013 nan 8.280 nan 0.000 0.527 281 P HA -0.178 nan 4.420 nan 0.000 0.218 281 P C 0.922 178.229 177.300 0.013 0.000 1.154 281 P CA 1.644 64.639 63.100 -0.175 0.000 0.872 281 P CB 0.316 31.861 31.700 -0.259 0.000 0.790 282 D N -0.901 119.628 120.400 0.216 0.000 2.265 282 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 282 D C 1.317 177.665 176.300 0.080 0.000 0.977 282 D CA 0.865 54.979 54.000 0.189 0.000 0.871 282 D CB -0.803 40.159 40.800 0.270 0.000 0.925 282 D HN 0.186 nan 8.370 nan 0.000 0.485 283 D N 0.908 121.407 120.400 0.165 0.000 2.276 283 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 283 D C 0.775 177.023 176.300 -0.086 0.000 1.004 283 D CA 1.010 55.060 54.000 0.083 0.000 0.898 283 D CB -0.098 40.811 40.800 0.182 0.000 0.906 283 D HN 0.326 nan 8.370 nan 0.000 0.457 284 D N -0.580 119.789 120.400 -0.052 0.000 2.388 284 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 284 D C 1.125 177.378 176.300 -0.080 0.000 1.133 284 D CA 0.044 54.006 54.000 -0.062 0.000 0.831 284 D CB 0.513 41.293 40.800 -0.032 0.000 0.962 284 D HN 0.088 nan 8.370 nan 0.000 0.502 285 K N -0.046 120.282 120.400 -0.121 0.000 2.373 285 K HA 0.263 4.583 4.320 -0.000 0.000 0.200 285 K C 1.866 178.374 176.600 -0.154 0.000 1.054 285 K CA -0.243 55.982 56.287 -0.103 0.000 1.065 285 K CB 0.593 33.055 32.500 -0.065 0.000 0.886 285 K HN 0.161 nan 8.250 nan 0.000 0.546 286 I N 0.862 121.271 120.570 -0.268 0.000 2.194 286 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 286 I C 2.564 178.597 176.117 -0.141 0.000 1.093 286 I CA 1.480 62.590 61.300 -0.317 0.000 1.355 286 I CB -0.153 37.597 38.000 -0.417 0.000 1.046 286 I HN 0.160 nan 8.210 nan 0.000 0.413 287 R N 0.759 121.202 120.500 -0.095 0.000 2.075 287 R HA -0.192 4.148 4.340 -0.000 0.000 0.232 287 R C 2.302 178.618 176.300 0.027 0.000 1.126 287 R CA 1.843 57.923 56.100 -0.032 0.000 0.963 287 R CB -0.026 30.252 30.300 -0.038 0.000 0.858 287 R HN 0.571 nan 8.270 nan 0.000 0.435 288 E N -0.183 120.030 120.200 0.021 0.000 2.051 288 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 288 E C 1.938 178.593 176.600 0.092 0.000 0.979 288 E CA 0.882 57.334 56.400 0.087 0.000 0.803 288 E CB -0.424 29.312 29.700 0.060 0.000 0.761 288 E HN 0.247 nan 8.360 nan 0.000 0.451 289 A N 2.134 124.973 122.820 0.031 0.000 1.894 289 A HA -0.384 3.936 4.320 -0.000 0.000 0.220 289 A C 2.043 179.649 177.584 0.036 0.000 1.237 289 A CA 2.541 54.592 52.037 0.023 0.000 0.660 289 A CB -1.113 17.874 19.000 -0.021 0.000 0.835 289 A HN 0.276 nan 8.150 nan 0.000 0.461 290 N N -1.708 117.012 118.700 0.033 0.000 2.039 290 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 290 N C 1.639 177.189 175.510 0.068 0.000 1.044 290 N CA 1.777 54.854 53.050 0.045 0.000 0.847 290 N CB -0.852 37.660 38.487 0.041 0.000 1.030 290 N HN 0.721 nan 8.380 nan 0.000 0.422 291 Y N 1.493 121.792 120.300 -0.001 0.000 2.069 291 Y HA -0.301 4.249 4.550 -0.000 0.000 0.278 291 Y C 2.578 178.492 175.900 0.023 0.000 1.175 291 Y CA 2.230 60.335 58.100 0.007 0.000 1.134 291 Y CB -0.124 38.338 38.460 0.003 0.000 0.965 291 Y HN 0.214 nan 8.280 nan 0.000 0.498 292 E N -0.808 119.322 120.200 -0.117 0.000 2.047 292 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 292 E C 2.017 178.538 176.600 -0.132 0.000 0.987 292 E CA 1.772 58.061 56.400 -0.185 0.000 0.799 292 E CB -0.180 29.524 29.700 0.007 0.000 0.752 292 E HN 0.496 nan 8.360 nan 0.000 0.449 293 T N 0.312 114.839 114.554 -0.046 0.000 2.684 293 T HA -0.171 4.178 4.350 -0.000 0.000 0.267 293 T C 1.863 176.554 174.700 -0.016 0.000 1.036 293 T CA 1.924 64.022 62.100 -0.003 0.000 1.148 293 T CB -0.585 68.302 68.868 0.031 0.000 0.863 293 T HN 0.275 nan 8.240 nan 0.000 0.436 294 T N 2.420 116.934 114.554 -0.066 0.000 2.708 294 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 294 T C 2.422 177.070 174.700 -0.086 0.000 1.037 294 T CA 1.637 63.695 62.100 -0.070 0.000 1.146 294 T CB -0.545 68.279 68.868 -0.074 0.000 0.865 294 T HN 0.601 nan 8.240 nan 0.000 0.435 295 S N 1.831 117.374 115.700 -0.263 0.000 2.469 295 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 295 S C 2.029 176.590 174.600 -0.065 0.000 0.998 295 S CA 0.937 58.990 58.200 -0.244 0.000 0.957 295 S CB -0.784 62.100 63.200 -0.526 0.000 0.764 295 S HN 0.559 nan 8.310 nan 0.000 0.514 296 V N -3.199 116.701 119.914 -0.023 0.000 3.621 296 V HA 0.382 4.502 4.120 -0.000 0.000 0.285 296 V C 0.610 176.728 176.094 0.040 0.000 1.346 296 V CA -0.997 61.335 62.300 0.054 0.000 1.104 296 V CB -1.669 30.189 31.823 0.059 0.000 0.913 296 V HN 0.367 nan 8.190 nan 0.000 0.432 297 Y N 2.931 123.170 120.300 -0.102 0.000 2.811 297 Y HA 0.385 4.935 4.550 -0.000 0.000 0.334 297 Y C 1.512 177.207 175.900 -0.342 0.000 1.247 297 Y CA 1.164 59.166 58.100 -0.164 0.000 1.526 297 Y CB 0.273 38.648 38.460 -0.140 0.000 1.284 297 Y HN 0.528 nan 8.280 nan 0.000 0.586 298 G N 4.250 112.344 108.800 -1.176 0.000 2.212 298 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.266 298 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.266 298 G C -0.170 174.104 174.900 -1.043 0.000 0.978 298 G CA 0.402 44.774 45.100 -1.213 0.000 0.632 298 G HN 0.624 nan 8.290 nan 0.000 0.537 299 F N 0.471 120.330 119.950 -0.150 0.000 2.794 299 F HA 0.606 5.133 4.527 -0.000 0.000 0.353 299 F C 1.055 176.860 175.800 0.008 0.000 1.371 299 F CA -0.833 57.133 58.000 -0.057 0.000 1.173 299 F CB 1.016 39.980 39.000 -0.060 0.000 1.693 299 F HN 0.134 nan 8.300 nan 0.000 0.606 300 G N -1.218 107.686 108.800 0.172 0.000 3.159 300 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.232 300 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.232 300 G C 1.014 176.000 174.900 0.145 0.000 1.116 300 G CA 0.034 45.209 45.100 0.124 0.000 0.767 300 G HN 0.448 nan 8.290 nan 0.000 0.547 301 H N 1.830 120.930 119.070 0.050 0.000 2.390 301 H HA -0.061 4.495 4.556 -0.000 0.000 0.298 301 H C -0.017 175.435 175.328 0.207 0.000 1.106 301 H CA 1.861 57.965 56.048 0.094 0.000 1.297 301 H CB -0.956 28.802 29.762 -0.007 0.000 1.375 301 H HN 0.347 nan 8.280 nan 0.000 0.509 302 P HA -0.134 nan 4.420 nan 0.000 0.215 302 P C 1.509 178.979 177.300 0.284 0.000 1.157 302 P CA 1.045 64.309 63.100 0.274 0.000 0.863 302 P CB 0.005 31.810 31.700 0.174 0.000 0.787 303 L N -2.203 119.141 121.223 0.203 0.000 1.997 303 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 303 L C 2.610 179.556 176.870 0.128 0.000 1.074 303 L CA 1.875 56.807 54.840 0.154 0.000 0.763 303 L CB -1.091 41.038 42.059 0.118 0.000 0.890 303 L HN -0.038 nan 8.230 nan 0.000 0.434 304 Y N -0.946 119.358 120.300 0.005 0.000 2.128 304 Y HA -0.346 4.204 4.550 -0.000 0.000 0.284 304 Y C 2.440 178.261 175.900 -0.132 0.000 1.154 304 Y CA 1.686 59.733 58.100 -0.088 0.000 1.149 304 Y CB -0.421 37.925 38.460 -0.190 0.000 0.976 304 Y HN 0.053 nan 8.280 nan 0.000 0.505 305 Y N 0.392 120.645 120.300 -0.079 0.000 2.315 305 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 305 Y C 2.337 177.993 175.900 -0.408 0.000 1.154 305 Y CA 1.816 59.753 58.100 -0.271 0.000 1.229 305 Y CB -0.579 37.719 38.460 -0.270 0.000 0.980 305 Y HN 0.313 nan 8.280 nan 0.000 0.540 306 D N -0.063 120.229 120.400 -0.181 0.000 2.092 306 D HA -0.241 4.399 4.640 -0.000 0.000 0.193 306 D C 2.085 178.302 176.300 -0.139 0.000 0.994 306 D CA 1.644 55.557 54.000 -0.145 0.000 0.828 306 D CB -0.544 40.302 40.800 0.076 0.000 0.963 306 D HN 0.269 nan 8.370 nan 0.000 0.450 307 N N -0.024 118.566 118.700 -0.183 0.000 2.149 307 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 307 N C 1.889 177.248 175.510 -0.252 0.000 1.019 307 N CA 1.592 54.524 53.050 -0.196 0.000 0.857 307 N CB -0.036 38.311 38.487 -0.234 0.000 0.997 307 N HN 0.159 nan 8.380 nan 0.000 0.426 308 V N 1.692 121.331 119.914 -0.458 0.000 2.261 308 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 308 V C 2.530 178.457 176.094 -0.278 0.000 1.047 308 V CA 1.491 63.444 62.300 -0.579 0.000 1.015 308 V CB -0.467 30.881 31.823 -0.792 0.000 0.642 308 V HN 0.250 nan 8.190 nan 0.000 0.446 309 I N 0.385 120.870 120.570 -0.142 0.000 2.142 309 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 309 I C 2.294 178.387 176.117 -0.040 0.000 1.078 309 I CA 1.961 63.237 61.300 -0.039 0.000 1.343 309 I CB -0.717 37.263 38.000 -0.034 0.000 1.046 309 I HN 0.433 nan 8.210 nan 0.000 0.405 310 N N 0.505 119.180 118.700 -0.040 0.000 2.002 310 N HA -0.332 4.408 4.740 -0.000 0.000 0.199 310 N C 2.059 177.568 175.510 -0.003 0.000 1.067 310 N CA 1.805 54.849 53.050 -0.010 0.000 0.870 310 N CB -0.780 37.705 38.487 -0.003 0.000 1.073 310 N HN 0.468 nan 8.380 nan 0.000 0.432 311 C N 1.796 121.102 119.300 0.010 0.000 2.316 311 C HA -0.222 4.238 4.460 -0.000 0.000 0.261 311 C C 2.603 177.610 174.990 0.028 0.000 1.098 311 C CA 1.250 60.296 59.018 0.047 0.000 1.829 311 C CB -1.561 26.273 27.740 0.157 0.000 2.062 311 C HN 0.444 nan 8.230 nan 0.000 0.428 312 L N -0.373 120.855 121.223 0.007 0.000 2.456 312 L HA -0.026 4.314 4.340 -0.000 0.000 0.224 312 L C 2.338 179.197 176.870 -0.018 0.000 1.148 312 L CA 1.067 55.884 54.840 -0.038 0.000 0.825 312 L CB -0.503 41.502 42.059 -0.091 0.000 0.937 312 L HN 0.400 nan 8.230 nan 0.000 0.450 313 R N -0.125 120.372 120.500 -0.006 0.000 2.752 313 R HA 0.148 4.488 4.340 -0.000 0.000 0.279 313 R C 1.385 177.690 176.300 0.009 0.000 1.212 313 R CA 0.436 56.538 56.100 0.004 0.000 1.169 313 R CB -0.074 30.231 30.300 0.009 0.000 1.286 313 R HN 0.292 nan 8.270 nan 0.000 0.564 314 G N 0.942 109.747 108.800 0.008 0.000 2.249 314 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.273 314 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.273 314 G C 0.614 175.521 174.900 0.011 0.000 0.995 314 G CA 1.084 46.190 45.100 0.010 0.000 0.671 314 G HN 0.401 nan 8.290 nan 0.000 0.539 315 D N -1.141 119.266 120.400 0.012 0.000 2.312 315 D HA 0.152 4.792 4.640 -0.000 0.000 0.211 315 D C 1.169 177.478 176.300 0.015 0.000 0.964 315 D CA 1.231 55.240 54.000 0.014 0.000 0.877 315 D CB 0.279 41.089 40.800 0.015 0.000 0.924 315 D HN 0.475 nan 8.370 nan 0.000 0.515 316 C N -0.088 119.221 119.300 0.015 0.000 3.321 316 C HA 0.290 4.750 4.460 -0.000 0.000 0.329 316 C C -1.388 173.611 174.990 0.014 0.000 1.394 316 C CA -0.731 58.297 59.018 0.017 0.000 1.291 316 C CB 1.782 29.534 27.740 0.020 0.000 1.606 316 C HN -0.085 nan 8.230 nan 0.000 0.463 317 E N 2.093 122.301 120.200 0.012 0.000 2.175 317 E HA 0.423 4.773 4.350 -0.000 0.000 0.278 317 E C -2.236 174.368 176.600 0.008 0.000 0.969 317 E CA -1.454 54.944 56.400 -0.003 0.000 0.796 317 E CB 1.315 31.013 29.700 -0.004 0.000 1.104 317 E HN 0.432 nan 8.360 nan 0.000 0.395 318 P HA -0.045 nan 4.420 nan 0.000 0.267 318 P C 0.662 177.977 177.300 0.025 0.000 1.201 318 P CA 0.217 63.329 63.100 0.020 0.000 0.775 318 P CB 0.874 32.484 31.700 -0.150 0.000 0.854 319 E N -0.306 119.920 120.200 0.043 0.000 2.170 319 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 319 E C -0.171 176.465 176.600 0.061 0.000 0.981 319 E CA 0.977 57.410 56.400 0.056 0.000 0.830 319 E CB 0.317 30.036 29.700 0.032 0.000 0.775 319 E HN 0.364 nan 8.360 nan 0.000 0.470 320 T N 2.280 116.884 114.554 0.083 0.000 3.296 320 T HA 0.064 4.414 4.350 -0.000 0.000 0.333 320 T C -0.999 173.742 174.700 0.068 0.000 1.280 320 T CA -0.677 61.475 62.100 0.086 0.000 1.558 320 T CB 0.570 69.522 68.868 0.140 0.000 0.929 320 T HN 0.193 nan 8.240 nan 0.000 0.596 321 D N 0.638 121.020 120.400 -0.030 0.000 2.440 321 D HA 0.359 4.999 4.640 -0.000 0.000 0.269 321 D C 1.822 178.082 176.300 -0.066 0.000 1.249 321 D CA -0.159 53.768 54.000 -0.122 0.000 1.055 321 D CB -0.075 40.621 40.800 -0.174 0.000 1.104 321 D HN 0.238 nan 8.370 nan 0.000 0.561 322 G N -0.759 107.984 108.800 -0.095 0.000 2.476 322 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 322 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 322 G C 1.557 176.434 174.900 -0.040 0.000 1.164 322 G CA 0.778 45.839 45.100 -0.065 0.000 0.768 322 G HN 0.471 nan 8.290 nan 0.000 0.560 323 R N -0.107 120.373 120.500 -0.034 0.000 2.115 323 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 323 R C 2.407 178.724 176.300 0.028 0.000 1.100 323 R CA 1.050 57.149 56.100 -0.002 0.000 0.980 323 R CB -0.194 30.105 30.300 -0.001 0.000 0.875 323 R HN 0.299 nan 8.270 nan 0.000 0.445 324 E N 0.499 120.712 120.200 0.021 0.000 2.077 324 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 324 E C 2.003 178.625 176.600 0.037 0.000 0.989 324 E CA 1.641 58.065 56.400 0.041 0.000 0.800 324 E CB -0.512 29.204 29.700 0.027 0.000 0.746 324 E HN 0.369 nan 8.360 nan 0.000 0.452 325 G N 0.346 109.158 108.800 0.020 0.000 2.442 325 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 325 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 325 G C 1.576 176.508 174.900 0.053 0.000 1.141 325 G CA 0.815 45.928 45.100 0.021 0.000 0.763 325 G HN 0.275 nan 8.290 nan 0.000 0.554 326 L N -0.601 120.662 121.223 0.067 0.000 2.056 326 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 326 L C 2.983 179.986 176.870 0.221 0.000 1.078 326 L CA 1.209 56.139 54.840 0.150 0.000 0.749 326 L CB -0.455 41.666 42.059 0.103 0.000 0.901 326 L HN 0.239 nan 8.230 nan 0.000 0.433 327 Q N 0.379 120.260 119.800 0.135 0.000 2.012 327 Q HA -0.283 4.056 4.340 -0.000 0.000 0.211 327 Q C 2.387 178.425 176.000 0.063 0.000 1.009 327 Q CA 2.957 58.818 55.803 0.097 0.000 0.866 327 Q CB -0.283 28.510 28.738 0.091 0.000 0.945 327 Q HN 0.572 nan 8.270 nan 0.000 0.414 328 S N -0.894 114.840 115.700 0.057 0.000 2.453 328 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 328 S C 1.784 176.392 174.600 0.014 0.000 1.005 328 S CA 0.927 59.142 58.200 0.025 0.000 0.949 328 S CB -0.276 62.934 63.200 0.017 0.000 0.774 328 S HN 0.383 nan 8.310 nan 0.000 0.510 329 L N 1.703 122.975 121.223 0.080 0.000 2.156 329 L HA 0.303 4.643 4.340 -0.000 0.000 0.208 329 L C 2.590 179.500 176.870 0.068 0.000 1.095 329 L CA 1.326 56.236 54.840 0.117 0.000 0.770 329 L CB -1.086 41.111 42.059 0.230 0.000 0.914 329 L HN 0.340 nan 8.230 nan 0.000 0.439 330 A N -0.318 122.505 122.820 0.005 0.000 1.858 330 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 330 A C 2.284 179.659 177.584 -0.348 0.000 1.190 330 A CA 1.983 53.749 52.037 -0.453 0.000 0.617 330 A CB -1.001 17.719 19.000 -0.466 0.000 0.827 330 A HN 0.438 nan 8.150 nan 0.000 0.443 331 L N -0.658 120.432 121.223 -0.221 0.000 1.997 331 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 331 L C 2.715 179.433 176.870 -0.253 0.000 1.074 331 L CA 1.850 56.560 54.840 -0.217 0.000 0.763 331 L CB -0.541 41.431 42.059 -0.145 0.000 0.890 331 L HN 0.449 nan 8.230 nan 0.000 0.434 332 L N -1.061 120.020 121.223 -0.236 0.000 2.012 332 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 332 L C 2.545 179.146 176.870 -0.447 0.000 1.073 332 L CA 1.977 56.596 54.840 -0.369 0.000 0.748 332 L CB -0.849 41.035 42.059 -0.292 0.000 0.891 332 L HN 0.332 nan 8.230 nan 0.000 0.431 333 T N -0.319 114.057 114.554 -0.296 0.000 2.746 333 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 333 T C 1.988 176.531 174.700 -0.261 0.000 1.039 333 T CA 1.236 63.195 62.100 -0.235 0.000 1.142 333 T CB -0.297 68.433 68.868 -0.230 0.000 0.866 333 T HN 0.456 nan 8.240 nan 0.000 0.444 334 A N 1.030 123.662 122.820 -0.313 0.000 1.902 334 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 334 A C 2.291 179.716 177.584 -0.265 0.000 1.181 334 A CA 1.167 53.032 52.037 -0.287 0.000 0.623 334 A CB -0.741 18.084 19.000 -0.292 0.000 0.818 334 A HN 0.515 nan 8.150 nan 0.000 0.443 335 I N -1.789 118.604 120.570 -0.296 0.000 2.286 335 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 335 I C 2.293 178.315 176.117 -0.158 0.000 1.104 335 I CA 0.996 62.102 61.300 -0.322 0.000 1.397 335 I CB -0.296 37.419 38.000 -0.476 0.000 1.072 335 I HN 0.326 nan 8.210 nan 0.000 0.417 336 Y N 1.182 121.322 120.300 -0.266 0.000 2.242 336 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 336 Y C 2.683 178.433 175.900 -0.250 0.000 1.137 336 Y CA 0.924 58.892 58.100 -0.219 0.000 1.181 336 Y CB -0.813 37.560 38.460 -0.145 0.000 0.989 336 Y HN 0.120 nan 8.280 nan 0.000 0.527 337 R N -0.897 119.554 120.500 -0.082 0.000 2.066 337 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 337 R C 2.640 178.819 176.300 -0.201 0.000 1.131 337 R CA 1.403 57.412 56.100 -0.151 0.000 0.955 337 R CB -0.623 29.582 30.300 -0.159 0.000 0.851 337 R HN 0.139 nan 8.270 nan 0.000 0.432 338 S N 0.450 115.998 115.700 -0.253 0.000 2.370 338 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 338 S C 2.023 176.354 174.600 -0.447 0.000 1.033 338 S CA 1.367 59.338 58.200 -0.382 0.000 1.011 338 S CB -0.097 62.815 63.200 -0.480 0.000 0.852 338 S HN 0.445 nan 8.310 nan 0.000 0.457 339 A N 1.681 124.296 122.820 -0.342 0.000 1.897 339 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 339 A C 2.204 179.675 177.584 -0.189 0.000 1.181 339 A CA 1.441 53.312 52.037 -0.277 0.000 0.620 339 A CB -0.725 18.184 19.000 -0.153 0.000 0.821 339 A HN 0.620 nan 8.150 nan 0.000 0.443 340 R N -0.297 120.091 120.500 -0.186 0.000 2.073 340 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 340 R C 0.803 177.021 176.300 -0.136 0.000 1.134 340 R CA 1.983 57.983 56.100 -0.166 0.000 0.952 340 R CB -0.244 29.925 30.300 -0.218 0.000 0.850 340 R HN 0.429 nan 8.270 nan 0.000 0.433 341 D N -1.547 118.760 120.400 -0.155 0.000 2.346 341 D HA 0.099 4.739 4.640 -0.000 0.000 0.206 341 D C 0.936 177.183 176.300 -0.087 0.000 1.001 341 D CA 1.047 54.979 54.000 -0.113 0.000 0.871 341 D CB 0.615 41.350 40.800 -0.107 0.000 0.943 341 D HN 0.531 nan 8.370 nan 0.000 0.518 342 G N 0.991 109.706 108.800 -0.141 0.000 2.147 342 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 342 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 342 G C 0.332 175.292 174.900 0.099 0.000 1.005 342 G CA 0.591 45.676 45.100 -0.024 0.000 0.713 342 G HN 0.478 nan 8.290 nan 0.000 0.515 343 V N -3.653 116.246 119.914 -0.025 0.000 2.962 343 V HA 0.836 4.956 4.120 -0.000 0.000 0.313 343 V C 0.549 176.663 176.094 0.033 0.000 1.099 343 V CA -1.237 61.119 62.300 0.094 0.000 0.971 343 V CB 1.698 33.525 31.823 0.006 0.000 1.028 343 V HN 0.577 nan 8.190 nan 0.000 0.430 344 R N 2.220 122.826 120.500 0.176 0.000 2.570 344 R HA 0.347 4.687 4.340 -0.000 0.000 0.277 344 R C -0.967 175.303 176.300 -0.050 0.000 1.039 344 R CA -0.118 56.034 56.100 0.087 0.000 1.065 344 R CB 0.356 30.699 30.300 0.070 0.000 0.964 344 R HN 0.738 nan 8.270 nan 0.000 0.428 345 I N 7.344 127.849 120.570 -0.109 0.000 2.418 345 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 345 I C -2.184 173.847 176.117 -0.143 0.000 1.008 345 I CA -2.742 58.474 61.300 -0.139 0.000 1.104 345 I CB 1.569 39.455 38.000 -0.189 0.000 1.264 345 I HN 0.632 nan 8.210 nan 0.000 0.438 346 P HA 0.543 nan 4.420 nan 0.000 0.283 346 P C -0.968 176.240 177.300 -0.154 0.000 1.271 346 P CA -0.575 62.449 63.100 -0.126 0.000 0.841 346 P CB 1.880 33.525 31.700 -0.091 0.000 1.122 347 L N 1.215 122.346 121.223 -0.152 0.000 2.286 347 L HA 0.590 4.930 4.340 -0.000 0.000 0.265 347 L C -1.842 174.964 176.870 -0.106 0.000 1.012 347 L CA -2.164 52.581 54.840 -0.159 0.000 0.818 347 L CB 1.282 43.234 42.059 -0.177 0.000 1.337 347 L HN 0.317 nan 8.230 nan 0.000 0.438 348 P HA 0.220 nan 4.420 nan 0.000 0.274 348 P C -0.938 176.287 177.300 -0.125 0.000 1.231 348 P CA -0.433 62.606 63.100 -0.101 0.000 0.790 348 P CB 0.739 32.422 31.700 -0.028 0.000 0.951 349 L N 1.626 122.714 121.223 -0.224 0.000 2.461 349 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 349 L C 1.152 178.019 176.870 -0.005 0.000 1.197 349 L CA -0.235 54.459 54.840 -0.243 0.000 0.836 349 L CB -0.183 41.458 42.059 -0.698 0.000 1.105 349 L HN 0.354 nan 8.230 nan 0.000 0.477 350 D N 0.000 120.415 120.400 0.024 0.000 6.856 350 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 350 D CA 0.000 54.069 54.000 0.115 0.000 0.868 350 D CB 0.000 40.836 40.800 0.061 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683