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 3pga_1_3 DATA FIRST_RESID 8 DATA SEQUENCE KLANVVILAT GXTIAGAGAS AANSATYQAA KVGVDKLIAG VPELADLANV DATA SEQUENCE RGEQVMQIAS ESITNDDLLK LGKRVAELAD SNDVDGIVIT HGTDTLEETA DATA SEQUENCE YFLDLTLNTD KPIVVVGSMR PGTAMSADGM LNLYNAVAVA SNKDSRGKGV DATA SEQUENCE LVTMNDEIQS GRDVSKSINI KTEAFKSAWG PLGMVVEGKS YWFRLPAKRH DATA SEQUENCE TVNSEFDIKQ ISSLPQVDIA YSYGNVTDTA YKALAQNGAK ALIHAGTGNG DATA SEQUENCE SVSSRLTPAL QTLRKTGTQI IRSSHVNQGG FVLRNAEQPD DKNDWVVAHD DATA SEQUENCE LNPEKARILV ELAMVKTQDS KELQRIFWEY 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.599 176.600 -0.001 0.000 0.988 8 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 8 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 9 L N 0.551 121.772 121.223 -0.003 0.000 2.700 9 L HA 0.504 4.844 4.340 0.000 0.000 0.255 9 L C -1.405 175.461 176.870 -0.007 0.000 0.933 9 L CA -0.123 54.714 54.840 -0.005 0.000 0.920 9 L CB 1.505 43.563 42.059 -0.002 0.000 1.472 9 L HN 0.701 nan 8.230 nan 0.000 0.426 10 A N 2.428 125.242 122.820 -0.011 0.000 2.406 10 A HA 0.519 4.839 4.320 0.000 0.000 0.243 10 A C -0.269 177.310 177.584 -0.008 0.000 1.082 10 A CA -0.029 52.002 52.037 -0.010 0.000 0.786 10 A CB -0.117 18.875 19.000 -0.014 0.000 1.029 10 A HN 0.788 nan 8.150 nan 0.000 0.495 11 N N -0.173 118.524 118.700 -0.005 0.000 2.457 11 N HA 0.481 5.221 4.740 0.000 0.000 0.250 11 N C -1.251 174.258 175.510 -0.003 0.000 0.982 11 N CA -0.353 52.695 53.050 -0.003 0.000 0.941 11 N CB 1.823 40.310 38.487 -0.000 0.000 1.120 11 N HN 0.343 nan 8.380 nan 0.000 0.505 12 V N 2.501 122.413 119.914 -0.004 0.000 2.555 12 V HA 0.448 4.568 4.120 0.000 0.000 0.302 12 V C -0.225 175.870 176.094 0.002 0.000 1.038 12 V CA -0.778 61.519 62.300 -0.004 0.000 0.887 12 V CB 2.031 33.846 31.823 -0.014 0.000 0.991 12 V HN 0.280 nan 8.190 nan 0.000 0.434 13 V N 5.777 125.695 119.914 0.006 0.000 2.417 13 V HA 0.501 4.621 4.120 0.000 0.000 0.291 13 V C -0.208 175.894 176.094 0.014 0.000 1.024 13 V CA -0.442 61.865 62.300 0.011 0.000 0.861 13 V CB 1.821 33.652 31.823 0.013 0.000 0.985 13 V HN 0.660 nan 8.190 nan 0.000 0.436 14 I N 5.907 126.487 120.570 0.016 0.000 2.315 14 I HA 0.375 4.545 4.170 0.000 0.000 0.291 14 I C -0.483 175.649 176.117 0.025 0.000 1.006 14 I CA -0.297 61.016 61.300 0.021 0.000 1.265 14 I CB 1.178 39.191 38.000 0.022 0.000 1.387 14 I HN 0.333 nan 8.210 nan 0.000 0.475 15 L N 6.688 127.930 121.223 0.031 0.000 2.265 15 L HA 0.562 4.902 4.340 0.000 0.000 0.289 15 L C 0.365 177.257 176.870 0.038 0.000 1.033 15 L CA -0.538 54.322 54.840 0.034 0.000 0.814 15 L CB 1.325 43.410 42.059 0.043 0.000 1.203 15 L HN 0.632 nan 8.230 nan 0.000 0.423 16 A N 1.687 124.523 122.820 0.027 0.000 2.320 16 A HA 0.483 4.803 4.320 0.000 0.000 0.287 16 A C 0.880 178.471 177.584 0.011 0.000 1.181 16 A CA -0.174 51.876 52.037 0.022 0.000 0.831 16 A CB 0.477 19.485 19.000 0.014 0.000 1.102 16 A HN 0.822 nan 8.150 nan 0.000 0.513 17 T N -0.320 114.233 114.554 -0.000 0.000 3.044 17 T HA 0.515 4.866 4.350 0.000 0.000 0.260 17 T C 0.905 175.565 174.700 -0.067 0.000 1.019 17 T CA 0.850 62.928 62.100 -0.037 0.000 0.921 17 T CB -0.444 68.387 68.868 -0.061 0.000 1.053 17 T HN 2.523 nan 8.240 nan 0.000 0.533 21 I N 1.730 122.325 120.570 0.043 0.000 2.916 21 I HA 0.475 4.645 4.170 0.000 0.000 0.267 21 I C 0.804 176.950 176.117 0.048 0.000 1.263 21 I CA 0.587 61.914 61.300 0.045 0.000 1.471 21 I CB -0.123 37.904 38.000 0.045 0.000 1.089 21 I HN 0.484 nan 8.210 nan 0.000 0.468 22 A N 0.565 123.417 122.820 0.054 0.000 2.346 22 A HA 0.845 5.165 4.320 0.000 0.000 0.313 22 A C 0.196 177.818 177.584 0.063 0.000 1.140 22 A CA -0.111 51.959 52.037 0.055 0.000 0.826 22 A CB 0.746 19.784 19.000 0.063 0.000 1.332 22 A HN 0.313 nan 8.150 nan 0.000 0.457 23 G N -1.973 106.854 108.800 0.046 0.000 2.828 23 G HA2 0.618 4.578 3.960 0.000 0.000 0.244 23 G HA3 0.618 4.578 3.960 0.000 0.000 0.244 23 G C 0.339 175.239 174.900 -0.000 0.000 1.365 23 G CA 0.401 45.521 45.100 0.034 0.000 1.041 23 G HN 1.536 nan 8.290 nan 0.000 0.560 24 A N -3.286 119.474 122.820 -0.100 0.000 1.808 24 A HA 0.697 5.017 4.320 0.000 0.000 0.190 24 A C 1.366 178.819 177.584 -0.218 0.000 1.822 24 A CA 1.491 53.376 52.037 -0.254 0.000 1.090 24 A CB -0.348 18.190 19.000 -0.771 0.000 1.004 24 A HN 2.453 nan 8.150 nan 0.000 0.602 25 G N -0.851 107.821 108.800 -0.214 0.000 3.050 25 G HA2 0.252 4.212 3.960 0.000 0.000 0.234 25 G HA3 0.252 4.212 3.960 0.000 0.000 0.234 25 G C 1.146 175.965 174.900 -0.136 0.000 1.521 25 G CA 1.154 46.169 45.100 -0.142 0.000 1.090 25 G HN 1.749 nan 8.290 nan 0.000 0.556 26 A N -0.936 121.817 122.820 -0.111 0.000 3.988 26 A HA 0.718 5.038 4.320 0.000 0.000 0.172 26 A C 2.526 180.057 177.584 -0.089 0.000 1.739 26 A CA 2.350 54.338 52.037 -0.082 0.000 1.323 26 A CB -0.970 17.995 19.000 -0.058 0.000 1.178 26 A HN 1.978 nan 8.150 nan 0.000 0.402 27 S N -0.491 115.172 115.700 -0.063 0.000 2.368 27 S HA -0.192 4.278 4.470 0.000 0.000 0.226 27 S C 2.114 176.674 174.600 -0.068 0.000 1.044 27 S CA 2.402 60.575 58.200 -0.045 0.000 1.062 27 S CB -0.912 62.273 63.200 -0.025 0.000 0.931 27 S HN 1.313 nan 8.310 nan 0.000 0.440 28 A N 0.797 123.558 122.820 -0.098 0.000 2.009 28 A HA -0.053 4.267 4.320 0.000 0.000 0.222 28 A C 2.311 179.684 177.584 -0.352 0.000 1.175 28 A CA 2.485 54.435 52.037 -0.145 0.000 0.651 28 A CB -1.158 17.749 19.000 -0.154 0.000 0.815 28 A HN 0.957 nan 8.150 nan 0.000 0.459 29 A N -1.327 121.240 122.820 -0.421 0.000 1.984 29 A HA 0.082 4.402 4.320 0.000 0.000 0.203 29 A C 1.680 179.199 177.584 -0.109 0.000 1.292 29 A CA 0.688 52.350 52.037 -0.625 0.000 0.782 29 A CB -0.067 18.613 19.000 -0.534 0.000 0.924 29 A HN 0.513 nan 8.150 nan 0.000 0.475 30 N N 1.334 120.002 118.700 -0.053 0.000 2.446 30 N HA -0.027 4.713 4.740 0.000 0.000 0.179 30 N C 0.980 176.514 175.510 0.041 0.000 1.054 30 N CA 0.851 53.910 53.050 0.014 0.000 0.905 30 N CB -0.129 38.355 38.487 -0.005 0.000 0.973 30 N HN 0.546 nan 8.380 nan 0.000 0.448 31 S N 0.309 116.034 115.700 0.043 0.000 2.589 31 S HA 0.360 4.830 4.470 0.000 0.000 0.265 31 S C 1.379 176.029 174.600 0.083 0.000 1.342 31 S CA -0.193 58.039 58.200 0.053 0.000 1.005 31 S CB 1.493 64.721 63.200 0.048 0.000 0.909 31 S HN 0.210 nan 8.310 nan 0.000 0.555 32 A N 1.615 124.472 122.820 0.061 0.000 2.066 32 A HA 0.076 4.396 4.320 0.000 0.000 0.218 32 A C 2.177 179.800 177.584 0.065 0.000 1.157 32 A CA 1.489 53.560 52.037 0.057 0.000 0.670 32 A CB -1.697 17.325 19.000 0.035 0.000 0.804 32 A HN 0.905 nan 8.150 nan 0.000 0.453 33 T N -1.130 113.470 114.554 0.076 0.000 2.570 33 T HA -0.272 4.078 4.350 0.000 0.000 0.266 33 T C 1.789 176.545 174.700 0.094 0.000 1.071 33 T CA 2.155 64.302 62.100 0.079 0.000 1.172 33 T CB -0.515 68.405 68.868 0.087 0.000 0.864 33 T HN 0.603 nan 8.240 nan 0.000 0.421 34 Y N 1.212 121.518 120.300 0.009 0.000 2.242 34 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 34 Y C 2.719 178.624 175.900 0.008 0.000 1.137 34 Y CA 1.389 59.495 58.100 0.009 0.000 1.181 34 Y CB -0.274 38.191 38.460 0.009 0.000 0.989 34 Y HN 0.068 nan 8.280 nan 0.000 0.527 35 Q N 0.237 120.109 119.800 0.120 0.000 2.119 35 Q HA 0.042 4.382 4.340 0.000 0.000 0.201 35 Q C 1.743 177.720 176.000 -0.039 0.000 0.972 35 Q CA 1.494 57.323 55.803 0.043 0.000 0.847 35 Q CB -0.413 28.389 28.738 0.108 0.000 0.903 35 Q HN 0.475 nan 8.270 nan 0.000 0.433 36 A N -1.045 121.761 122.820 -0.024 0.000 2.415 36 A HA 0.614 4.934 4.320 0.000 0.000 0.248 36 A C 0.351 177.902 177.584 -0.055 0.000 1.299 36 A CA 0.304 52.323 52.037 -0.031 0.000 0.899 36 A CB -0.250 18.746 19.000 -0.006 0.000 0.997 36 A HN 0.219 nan 8.150 nan 0.000 0.506 37 A N 0.556 123.311 122.820 -0.109 0.000 2.301 37 A HA 0.484 4.804 4.320 0.000 0.000 0.298 37 A C 0.383 177.876 177.584 -0.152 0.000 1.185 37 A CA -0.533 51.424 52.037 -0.133 0.000 0.830 37 A CB 0.191 19.075 19.000 -0.194 0.000 1.112 37 A HN 0.378 nan 8.150 nan 0.000 0.508 38 K N 2.928 123.268 120.400 -0.099 0.000 2.447 38 K HA 0.264 4.584 4.320 0.000 0.000 0.281 38 K C 0.528 177.070 176.600 -0.097 0.000 1.031 38 K CA -0.250 55.988 56.287 -0.081 0.000 1.019 38 K CB 0.107 32.577 32.500 -0.050 0.000 0.918 38 K HN 0.668 nan 8.250 nan 0.000 0.476 39 V N 1.488 121.347 119.914 -0.093 0.000 3.672 39 V HA 0.446 4.566 4.120 0.000 0.000 0.301 39 V C 0.603 176.665 176.094 -0.053 0.000 1.123 39 V CA 0.181 62.431 62.300 -0.084 0.000 1.210 39 V CB 0.023 31.809 31.823 -0.062 0.000 1.089 39 V HN 1.055 nan 8.190 nan 0.000 0.491 40 G N -0.358 108.434 108.800 -0.013 0.000 2.764 40 G HA2 0.128 4.088 3.960 0.000 0.000 0.678 40 G HA3 0.128 4.088 3.960 0.000 0.000 0.678 40 G C -0.327 174.567 174.900 -0.009 0.000 1.341 40 G CA -0.045 45.044 45.100 -0.019 0.000 0.836 40 G HN 1.657 nan 8.290 nan 0.000 0.632 41 V N 1.196 121.109 119.914 -0.002 0.000 2.469 41 V HA -0.120 4.000 4.120 0.000 0.000 0.251 41 V C 2.274 178.371 176.094 0.007 0.000 1.064 41 V CA 3.021 65.326 62.300 0.008 0.000 1.066 41 V CB -0.279 31.550 31.823 0.010 0.000 0.667 41 V HN 0.767 nan 8.190 nan 0.000 0.461 42 D N -0.434 119.959 120.400 -0.011 0.000 2.117 42 D HA -0.176 4.464 4.640 0.000 0.000 0.198 42 D C 2.107 178.386 176.300 -0.034 0.000 0.982 42 D CA 1.408 55.396 54.000 -0.020 0.000 0.828 42 D CB -0.097 40.684 40.800 -0.031 0.000 0.967 42 D HN 0.433 nan 8.370 nan 0.000 0.464 43 K N 0.188 120.545 120.400 -0.071 0.000 2.366 43 K HA -0.023 4.297 4.320 0.000 0.000 0.198 43 K C 2.007 178.644 176.600 0.063 0.000 1.044 43 K CA 0.016 56.218 56.287 -0.141 0.000 0.973 43 K CB 0.111 32.452 32.500 -0.264 0.000 0.767 43 K HN -0.019 nan 8.250 nan 0.000 0.475 44 L N 0.555 121.816 121.223 0.063 0.000 2.095 44 L HA 0.007 4.347 4.340 0.000 0.000 0.204 44 L C 1.682 178.615 176.870 0.104 0.000 1.080 44 L CA 1.304 56.202 54.840 0.095 0.000 0.759 44 L CB 0.009 42.103 42.059 0.059 0.000 0.914 44 L HN 0.114 nan 8.230 nan 0.000 0.439 45 I N -0.344 120.274 120.570 0.081 0.000 2.353 45 I HA -0.177 3.993 4.170 0.000 0.000 0.248 45 I C 2.492 178.675 176.117 0.110 0.000 1.119 45 I CA 0.989 62.336 61.300 0.079 0.000 1.417 45 I CB -0.485 37.546 38.000 0.052 0.000 1.078 45 I HN 0.307 nan 8.210 nan 0.000 0.421 46 A N 0.660 123.566 122.820 0.144 0.000 2.066 46 A HA -0.020 4.300 4.320 0.000 0.000 0.218 46 A C 2.336 180.119 177.584 0.332 0.000 1.157 46 A CA 1.481 53.652 52.037 0.223 0.000 0.670 46 A CB -1.054 18.078 19.000 0.220 0.000 0.804 46 A HN 0.456 nan 8.150 nan 0.000 0.453 47 G N -1.121 107.874 108.800 0.326 0.000 2.511 47 G HA2 0.222 4.182 3.960 0.000 0.000 0.217 47 G HA3 0.222 4.182 3.960 0.000 0.000 0.217 47 G C 0.377 175.297 174.900 0.034 0.000 1.133 47 G CA 1.035 46.209 45.100 0.124 0.000 0.792 47 G HN 0.356 nan 8.290 nan 0.000 0.539 48 V N 2.010 121.973 119.914 0.082 0.000 2.260 48 V HA 0.222 4.342 4.120 0.000 0.000 0.263 48 V C -1.578 174.570 176.094 0.090 0.000 1.036 48 V CA -1.160 61.186 62.300 0.076 0.000 0.874 48 V CB 1.685 33.571 31.823 0.105 0.000 1.116 48 V HN 0.032 nan 8.190 nan 0.000 0.454 49 P HA -0.072 nan 4.420 nan 0.000 0.225 49 P C 1.021 178.371 177.300 0.083 0.000 1.148 49 P CA 0.891 64.031 63.100 0.067 0.000 0.779 49 P CB 0.520 32.247 31.700 0.045 0.000 0.780 50 E N -0.604 119.661 120.200 0.108 0.000 2.338 50 E HA -0.089 4.261 4.350 0.000 0.000 0.197 50 E C 1.751 178.508 176.600 0.263 0.000 1.007 50 E CA 0.321 56.824 56.400 0.171 0.000 0.849 50 E CB -1.078 28.709 29.700 0.146 0.000 0.774 50 E HN 0.114 nan 8.360 nan 0.000 0.506 51 L N 0.726 122.069 121.223 0.200 0.000 2.042 51 L HA -0.168 4.172 4.340 0.000 0.000 0.210 51 L C 2.147 179.045 176.870 0.046 0.000 1.076 51 L CA 1.931 56.829 54.840 0.096 0.000 0.749 51 L CB -1.154 40.948 42.059 0.073 0.000 0.893 51 L HN 0.188 nan 8.230 nan 0.000 0.432 52 A N -1.067 121.790 122.820 0.061 0.000 2.076 52 A HA -0.211 4.109 4.320 0.000 0.000 0.220 52 A C 1.822 179.430 177.584 0.041 0.000 1.160 52 A CA 1.804 53.867 52.037 0.042 0.000 0.653 52 A CB -0.573 18.455 19.000 0.045 0.000 0.801 52 A HN 0.470 nan 8.150 nan 0.000 0.455 53 D N -0.502 119.937 120.400 0.066 0.000 2.317 53 D HA 0.035 4.675 4.640 0.000 0.000 0.211 53 D C 1.668 177.986 176.300 0.031 0.000 0.966 53 D CA 0.671 54.709 54.000 0.063 0.000 0.876 53 D CB 0.022 40.886 40.800 0.107 0.000 0.927 53 D HN 0.524 nan 8.370 nan 0.000 0.519 54 L N -0.640 120.577 121.223 -0.010 0.000 2.316 54 L HA 0.379 4.720 4.340 0.000 0.000 0.207 54 L C 0.986 177.829 176.870 -0.046 0.000 1.070 54 L CA 0.135 54.938 54.840 -0.062 0.000 0.820 54 L CB 0.164 42.112 42.059 -0.186 0.000 0.992 54 L HN -0.106 nan 8.230 nan 0.000 0.466 55 A N -1.027 121.774 122.820 -0.033 0.000 2.511 55 A HA 0.450 4.770 4.320 0.000 0.000 0.293 55 A C -1.483 176.096 177.584 -0.010 0.000 1.098 55 A CA -0.724 51.300 52.037 -0.022 0.000 0.643 55 A CB 0.644 19.623 19.000 -0.034 0.000 1.302 55 A HN 0.000 nan 8.150 nan 0.000 0.446 56 N N 0.634 119.330 118.700 -0.006 0.000 2.420 56 N HA 0.422 5.162 4.740 0.000 0.000 0.249 56 N C -0.996 174.514 175.510 0.001 0.000 1.033 56 N CA 0.063 53.114 53.050 0.001 0.000 0.944 56 N CB 1.470 39.959 38.487 0.002 0.000 1.113 56 N HN 0.384 nan 8.380 nan 0.000 0.502 57 V N 3.362 123.279 119.914 0.005 0.000 2.394 57 V HA 0.466 4.586 4.120 0.000 0.000 0.282 57 V C 0.442 176.543 176.094 0.011 0.000 1.031 57 V CA -0.690 61.614 62.300 0.007 0.000 0.881 57 V CB 1.272 33.100 31.823 0.009 0.000 0.982 57 V HN 0.647 nan 8.190 nan 0.000 0.451 58 R N 3.312 123.818 120.500 0.010 0.000 2.725 58 R HA 0.867 5.207 4.340 0.000 0.000 0.277 58 R C -0.455 175.852 176.300 0.012 0.000 0.987 58 R CA -0.535 55.571 56.100 0.011 0.000 0.901 58 R CB 2.375 32.680 30.300 0.009 0.000 1.207 58 R HN 0.776 nan 8.270 nan 0.000 0.463 59 G N 0.612 109.419 108.800 0.012 0.000 2.658 59 G HA2 0.505 4.465 3.960 0.000 0.000 0.292 59 G HA3 0.505 4.465 3.960 0.000 0.000 0.292 59 G C -1.641 173.266 174.900 0.011 0.000 1.320 59 G CA -0.709 44.400 45.100 0.014 0.000 0.933 59 G HN 0.721 nan 8.290 nan 0.000 0.476 60 E N -0.220 119.988 120.200 0.013 0.000 2.321 60 E HA 0.245 4.595 4.350 0.000 0.000 0.278 60 E C -1.192 175.414 176.600 0.011 0.000 0.902 60 E CA -0.695 55.712 56.400 0.011 0.000 0.758 60 E CB 1.770 31.477 29.700 0.013 0.000 1.213 60 E HN 0.213 nan 8.360 nan 0.000 0.426 61 Q N 3.718 123.522 119.800 0.006 0.000 2.452 61 Q HA 0.132 4.472 4.340 0.000 0.000 0.230 61 Q C 0.698 176.701 176.000 0.005 0.000 1.180 61 Q CA 0.044 55.849 55.803 0.004 0.000 0.914 61 Q CB 1.393 30.130 28.738 -0.002 0.000 1.408 61 Q HN 0.562 nan 8.270 nan 0.000 0.520 62 V N 2.906 122.826 119.914 0.010 0.000 2.626 62 V HA -0.110 4.010 4.120 0.000 0.000 0.252 62 V C 1.007 177.104 176.094 0.004 0.000 1.067 62 V CA 1.593 63.900 62.300 0.012 0.000 1.081 62 V CB -0.486 31.351 31.823 0.024 0.000 0.686 62 V HN 0.746 nan 8.190 nan 0.000 0.468 63 M N -1.755 117.843 119.600 -0.004 0.000 3.198 63 M HA 0.533 5.013 4.480 0.000 0.000 0.273 63 M C -1.839 174.448 176.300 -0.022 0.000 0.983 63 M CA -0.804 54.488 55.300 -0.014 0.000 0.801 63 M CB 1.846 34.435 32.600 -0.018 0.000 1.603 63 M HN -0.140 nan 8.290 nan 0.000 0.559 64 Q N 2.673 122.457 119.800 -0.027 0.000 2.444 64 Q HA 0.749 5.089 4.340 0.000 0.000 0.251 64 Q C -2.110 173.867 176.000 -0.039 0.000 0.939 64 Q CA -0.366 55.418 55.803 -0.032 0.000 0.740 64 Q CB 1.056 29.781 28.738 -0.022 0.000 1.308 64 Q HN 0.825 nan 8.270 nan 0.000 0.461 65 I N -0.538 119.997 120.570 -0.059 0.000 3.145 65 I HA 1.053 5.223 4.170 0.000 0.000 0.313 65 I C -0.908 175.166 176.117 -0.072 0.000 1.122 65 I CA -1.535 59.727 61.300 -0.064 0.000 0.987 65 I CB 2.415 40.369 38.000 -0.076 0.000 1.236 65 I HN 0.474 nan 8.210 nan 0.000 0.453 66 A N 1.889 124.674 122.820 -0.057 0.000 2.271 66 A HA 0.507 4.827 4.320 0.000 0.000 0.317 66 A C 0.894 178.446 177.584 -0.054 0.000 1.245 66 A CA -0.055 51.955 52.037 -0.045 0.000 0.857 66 A CB 0.781 19.765 19.000 -0.026 0.000 1.175 66 A HN 0.954 nan 8.150 nan 0.000 0.512 67 S N 1.934 117.595 115.700 -0.065 0.000 2.440 67 S HA -0.178 4.292 4.470 0.000 0.000 0.238 67 S C 1.280 175.888 174.600 0.013 0.000 1.010 67 S CA 1.350 59.521 58.200 -0.049 0.000 0.972 67 S CB -0.241 62.946 63.200 -0.022 0.000 0.774 67 S HN 0.825 nan 8.310 nan 0.000 0.501 68 E N 1.443 121.650 120.200 0.013 0.000 2.418 68 E HA 0.009 4.359 4.350 0.000 0.000 0.197 68 E C 0.658 177.259 176.600 0.000 0.000 1.026 68 E CA 0.769 57.177 56.400 0.014 0.000 0.862 68 E CB -0.466 29.237 29.700 0.005 0.000 0.799 68 E HN 0.570 nan 8.360 nan 0.000 0.518 69 S N 0.713 116.407 115.700 -0.009 0.000 2.602 69 S HA 0.273 4.743 4.470 0.000 0.000 0.240 69 S C 0.582 175.169 174.600 -0.022 0.000 0.992 69 S CA -0.575 57.615 58.200 -0.016 0.000 0.971 69 S CB 0.018 63.206 63.200 -0.020 0.000 0.855 69 S HN 0.253 nan 8.310 nan 0.000 0.481 70 I N 3.188 123.747 120.570 -0.019 0.000 2.779 70 I HA 0.179 4.349 4.170 0.000 0.000 0.285 70 I C 0.500 176.598 176.117 -0.030 0.000 1.134 70 I CA 0.318 61.601 61.300 -0.027 0.000 1.398 70 I CB 1.056 39.049 38.000 -0.012 0.000 1.404 70 I HN 0.239 nan 8.210 nan 0.000 0.587 71 T N 1.362 115.890 114.554 -0.043 0.000 2.910 71 T HA 0.339 4.689 4.350 0.000 0.000 0.287 71 T C 0.664 175.315 174.700 -0.081 0.000 1.050 71 T CA -0.755 61.315 62.100 -0.050 0.000 1.011 71 T CB 1.164 70.008 68.868 -0.040 0.000 1.195 71 T HN 0.670 nan 8.240 nan 0.000 0.540 72 N N 0.307 118.955 118.700 -0.087 0.000 2.149 72 N HA -0.149 4.591 4.740 0.000 0.000 0.188 72 N C 0.941 176.382 175.510 -0.115 0.000 1.019 72 N CA 1.162 54.134 53.050 -0.129 0.000 0.857 72 N CB -0.108 38.322 38.487 -0.096 0.000 0.997 72 N HN 0.587 nan 8.380 nan 0.000 0.426 73 D N 1.055 121.414 120.400 -0.069 0.000 2.144 73 D HA -0.119 4.521 4.640 0.000 0.000 0.199 73 D C 1.236 177.508 176.300 -0.047 0.000 0.984 73 D CA 0.985 54.957 54.000 -0.046 0.000 0.834 73 D CB -0.282 40.501 40.800 -0.027 0.000 0.955 73 D HN 0.256 nan 8.370 nan 0.000 0.465 74 D N 0.452 120.819 120.400 -0.055 0.000 2.178 74 D HA -0.070 4.570 4.640 0.000 0.000 0.202 74 D C 2.401 178.666 176.300 -0.058 0.000 0.974 74 D CA 0.241 54.216 54.000 -0.043 0.000 0.841 74 D CB -0.148 40.627 40.800 -0.043 0.000 0.953 74 D HN 0.250 nan 8.370 nan 0.000 0.478 75 L N 0.082 121.221 121.223 -0.140 0.000 2.017 75 L HA -0.170 4.170 4.340 0.000 0.000 0.208 75 L C 2.390 179.193 176.870 -0.112 0.000 1.073 75 L CA 0.512 55.189 54.840 -0.272 0.000 0.745 75 L CB -0.292 41.332 42.059 -0.724 0.000 0.894 75 L HN 0.069 nan 8.230 nan 0.000 0.432 76 L N 0.327 121.508 121.223 -0.070 0.000 2.017 76 L HA -0.248 4.092 4.340 0.000 0.000 0.208 76 L C 2.596 179.520 176.870 0.091 0.000 1.073 76 L CA 1.796 56.689 54.840 0.089 0.000 0.745 76 L CB -0.828 41.253 42.059 0.036 0.000 0.894 76 L HN 0.196 nan 8.230 nan 0.000 0.432 77 K N -0.817 119.609 120.400 0.045 0.000 2.009 77 K HA -0.205 4.115 4.320 0.000 0.000 0.210 77 K C 2.216 178.856 176.600 0.065 0.000 1.049 77 K CA 1.570 57.883 56.287 0.045 0.000 0.929 77 K CB -0.313 32.200 32.500 0.022 0.000 0.714 77 K HN 0.294 nan 8.250 nan 0.000 0.440 78 L N 0.502 121.771 121.223 0.077 0.000 2.017 78 L HA -0.121 4.219 4.340 0.000 0.000 0.208 78 L C 2.391 179.346 176.870 0.141 0.000 1.073 78 L CA 1.970 56.870 54.840 0.102 0.000 0.745 78 L CB -0.983 41.147 42.059 0.119 0.000 0.894 78 L HN 0.521 nan 8.230 nan 0.000 0.432 79 G N -0.242 108.692 108.800 0.224 0.000 2.440 79 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 79 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 79 G C 1.606 176.579 174.900 0.121 0.000 1.154 79 G CA 0.436 45.675 45.100 0.232 0.000 0.767 79 G HN 0.271 nan 8.290 nan 0.000 0.552 80 K N 0.112 120.574 120.400 0.104 0.000 2.167 80 K HA 0.035 4.355 4.320 0.000 0.000 0.203 80 K C 2.461 179.091 176.600 0.051 0.000 1.052 80 K CA 0.627 56.954 56.287 0.065 0.000 0.956 80 K CB -0.123 32.410 32.500 0.056 0.000 0.735 80 K HN 0.147 nan 8.250 nan 0.000 0.451 81 R N 1.546 122.079 120.500 0.055 0.000 2.115 81 R HA -0.020 4.320 4.340 0.000 0.000 0.226 81 R C 2.001 178.325 176.300 0.040 0.000 1.100 81 R CA 0.920 57.045 56.100 0.043 0.000 0.980 81 R CB -0.713 29.612 30.300 0.042 0.000 0.875 81 R HN -0.069 nan 8.270 nan 0.000 0.445 82 V N 0.664 120.608 119.914 0.050 0.000 2.358 82 V HA -0.141 3.979 4.120 0.000 0.000 0.246 82 V C 2.329 178.441 176.094 0.031 0.000 1.047 82 V CA 1.800 64.127 62.300 0.044 0.000 1.035 82 V CB -0.893 30.963 31.823 0.055 0.000 0.658 82 V HN 0.476 nan 8.190 nan 0.000 0.452 83 A N -0.021 122.817 122.820 0.030 0.000 1.877 83 A HA -0.261 4.059 4.320 0.000 0.000 0.216 83 A C 2.151 179.746 177.584 0.018 0.000 1.186 83 A CA 2.019 54.068 52.037 0.019 0.000 0.620 83 A CB -0.523 18.488 19.000 0.018 0.000 0.822 83 A HN 0.635 nan 8.150 nan 0.000 0.443 84 E N -0.666 119.546 120.200 0.021 0.000 2.085 84 E HA -0.187 4.163 4.350 0.000 0.000 0.194 84 E C 1.849 178.458 176.600 0.015 0.000 0.994 84 E CA 1.142 57.552 56.400 0.017 0.000 0.801 84 E CB -0.258 29.453 29.700 0.018 0.000 0.743 84 E HN 0.396 nan 8.360 nan 0.000 0.453 85 L N 0.698 121.932 121.223 0.018 0.000 2.056 85 L HA -0.098 4.242 4.340 0.000 0.000 0.207 85 L C 2.311 179.189 176.870 0.013 0.000 1.078 85 L CA 1.702 56.552 54.840 0.016 0.000 0.749 85 L CB -1.025 41.045 42.059 0.020 0.000 0.901 85 L HN 0.070 nan 8.230 nan 0.000 0.433 86 A N -0.943 121.886 122.820 0.014 0.000 1.933 86 A HA -0.210 4.110 4.320 0.000 0.000 0.218 86 A C 1.976 179.565 177.584 0.007 0.000 1.175 86 A CA 1.783 53.827 52.037 0.011 0.000 0.628 86 A CB -0.573 18.434 19.000 0.013 0.000 0.814 86 A HN 0.411 nan 8.150 nan 0.000 0.444 87 D N 0.051 120.455 120.400 0.007 0.000 2.264 87 D HA -0.029 4.611 4.640 0.000 0.000 0.208 87 D C 1.067 177.369 176.300 0.004 0.000 0.966 87 D CA 0.919 54.922 54.000 0.004 0.000 0.864 87 D CB -0.255 40.548 40.800 0.004 0.000 0.933 87 D HN 0.350 nan 8.370 nan 0.000 0.499 88 S N 0.443 116.146 115.700 0.005 0.000 2.549 88 S HA 0.022 4.492 4.470 0.000 0.000 0.279 88 S C 1.225 175.826 174.600 0.002 0.000 1.321 88 S CA -0.520 57.682 58.200 0.004 0.000 1.054 88 S CB 0.684 63.887 63.200 0.005 0.000 0.899 88 S HN 0.055 nan 8.310 nan 0.000 0.497 89 N N 2.639 121.340 118.700 0.001 0.000 2.309 89 N HA -0.085 4.655 4.740 0.000 0.000 0.182 89 N C 0.139 175.649 175.510 0.000 0.000 1.018 89 N CA 0.919 53.969 53.050 -0.000 0.000 0.876 89 N CB -0.042 38.444 38.487 -0.001 0.000 0.972 89 N HN 0.673 nan 8.380 nan 0.000 0.434 90 D N 0.583 120.984 120.400 0.001 0.000 2.324 90 D HA 0.064 4.704 4.640 0.000 0.000 0.235 90 D C -0.264 176.038 176.300 0.003 0.000 1.095 90 D CA 0.260 54.261 54.000 0.002 0.000 0.871 90 D CB 0.636 41.437 40.800 0.003 0.000 0.906 90 D HN -0.052 nan 8.370 nan 0.000 0.522 91 V N 1.384 121.300 119.914 0.003 0.000 2.483 91 V HA 0.123 4.243 4.120 0.000 0.000 0.297 91 V C 0.359 176.455 176.094 0.002 0.000 1.027 91 V CA -0.617 61.686 62.300 0.004 0.000 0.855 91 V CB 2.631 34.458 31.823 0.007 0.000 0.995 91 V HN -0.134 nan 8.190 nan 0.000 0.424 92 D N 3.110 123.511 120.400 0.001 0.000 2.379 92 D HA 0.248 4.888 4.640 0.000 0.000 0.218 92 D C 0.796 177.097 176.300 0.002 0.000 1.006 92 D CA 0.999 54.999 54.000 -0.000 0.000 0.893 92 D CB 1.527 42.325 40.800 -0.004 0.000 1.019 92 D HN 0.687 nan 8.370 nan 0.000 0.503 93 G N 0.084 108.886 108.800 0.003 0.000 2.692 93 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 93 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 93 G C -1.505 173.401 174.900 0.009 0.000 1.423 93 G CA -0.582 44.522 45.100 0.007 0.000 0.843 93 G HN -0.034 nan 8.290 nan 0.000 0.486 94 I N 0.400 120.979 120.570 0.014 0.000 2.545 94 I HA 0.587 4.757 4.170 0.000 0.000 0.292 94 I C -0.412 175.716 176.117 0.019 0.000 1.040 94 I CA -1.291 60.020 61.300 0.018 0.000 1.068 94 I CB 2.303 40.318 38.000 0.025 0.000 1.251 94 I HN 0.396 nan 8.210 nan 0.000 0.424 95 V N 7.032 126.957 119.914 0.019 0.000 2.604 95 V HA 0.649 4.769 4.120 0.000 0.000 0.305 95 V C -0.959 175.154 176.094 0.032 0.000 1.043 95 V CA -0.335 61.976 62.300 0.019 0.000 0.888 95 V CB 1.889 33.718 31.823 0.009 0.000 0.995 95 V HN 0.594 nan 8.190 nan 0.000 0.429 96 I N 5.704 126.298 120.570 0.039 0.000 2.389 96 I HA 0.435 4.605 4.170 0.000 0.000 0.288 96 I C 0.342 176.502 176.117 0.071 0.000 0.999 96 I CA -0.420 60.918 61.300 0.064 0.000 1.129 96 I CB 2.259 40.311 38.000 0.087 0.000 1.288 96 I HN 0.841 nan 8.210 nan 0.000 0.444 97 T N 2.463 117.060 114.554 0.072 0.000 2.817 97 T HA 0.414 4.764 4.350 0.000 0.000 0.293 97 T C -0.484 174.291 174.700 0.125 0.000 0.964 97 T CA -0.373 61.772 62.100 0.075 0.000 1.085 97 T CB 1.029 69.926 68.868 0.050 0.000 0.921 97 T HN 0.561 nan 8.240 nan 0.000 0.502 98 H N 0.990 120.064 119.070 0.007 0.000 3.016 98 H HA 0.503 5.059 4.556 0.000 0.000 0.362 98 H C 0.258 175.603 175.328 0.027 0.000 1.233 98 H CA -0.409 55.649 56.048 0.018 0.000 1.124 98 H CB 1.867 31.640 29.762 0.018 0.000 1.850 98 H HN 1.019 nan 8.280 nan 0.000 0.549 99 G N 0.240 109.063 108.800 0.038 0.000 2.491 99 G HA2 0.140 4.100 3.960 0.000 0.000 0.242 99 G HA3 0.140 4.100 3.960 0.000 0.000 0.242 99 G C 1.090 176.164 174.900 0.289 0.000 1.266 99 G CA 0.296 45.462 45.100 0.110 0.000 0.844 99 G HN 0.667 nan 8.290 nan 0.000 0.571 100 T N -1.045 113.656 114.554 0.245 0.000 3.023 100 T HA -0.072 4.278 4.350 0.000 0.000 0.266 100 T C 1.462 176.363 174.700 0.336 0.000 1.093 100 T CA 1.415 63.734 62.100 0.364 0.000 1.129 100 T CB -0.067 69.039 68.868 0.397 0.000 0.899 100 T HN 0.348 nan 8.240 nan 0.000 0.491 101 D N 2.369 122.893 120.400 0.205 0.000 2.123 101 D HA -0.062 4.578 4.640 0.000 0.000 0.196 101 D C 2.077 178.473 176.300 0.159 0.000 0.992 101 D CA 2.042 56.123 54.000 0.135 0.000 0.833 101 D CB -0.310 40.538 40.800 0.080 0.000 0.954 101 D HN 0.721 nan 8.370 nan 0.000 0.455 102 T N -2.523 112.166 114.554 0.225 0.000 3.145 102 T HA 0.209 4.559 4.350 0.000 0.000 0.281 102 T C 1.612 176.432 174.700 0.201 0.000 1.003 102 T CA -0.357 61.871 62.100 0.213 0.000 0.901 102 T CB -0.326 68.649 68.868 0.178 0.000 1.112 102 T HN 0.059 nan 8.240 nan 0.000 0.535 103 L N 2.075 123.417 121.223 0.199 0.000 2.137 103 L HA -0.189 4.151 4.340 0.000 0.000 0.213 103 L C 2.736 179.577 176.870 -0.050 0.000 1.085 103 L CA 2.375 57.135 54.840 -0.133 0.000 0.760 103 L CB -0.275 41.789 42.059 0.009 0.000 0.893 103 L HN 0.562 nan 8.230 nan 0.000 0.434 104 E N -0.987 119.308 120.200 0.157 0.000 2.268 104 E HA -0.241 4.109 4.350 0.000 0.000 0.195 104 E C 1.593 178.283 176.600 0.150 0.000 0.995 104 E CA 1.250 57.755 56.400 0.175 0.000 0.836 104 E CB -0.199 29.631 29.700 0.217 0.000 0.763 104 E HN 0.669 nan 8.360 nan 0.000 0.491 105 E N 0.658 120.938 120.200 0.132 0.000 2.075 105 E HA -0.038 4.312 4.350 0.000 0.000 0.190 105 E C 2.057 178.757 176.600 0.166 0.000 0.969 105 E CA 1.313 57.812 56.400 0.165 0.000 0.815 105 E CB 0.078 29.852 29.700 0.123 0.000 0.776 105 E HN 0.207 nan 8.360 nan 0.000 0.457 106 T N 1.446 116.041 114.554 0.068 0.000 2.684 106 T HA -0.197 4.153 4.350 0.000 0.000 0.267 106 T C 2.060 176.834 174.700 0.125 0.000 1.036 106 T CA 1.376 63.518 62.100 0.069 0.000 1.148 106 T CB -0.296 68.501 68.868 -0.118 0.000 0.863 106 T HN 0.223 nan 8.240 nan 0.000 0.436 107 A N 0.534 123.383 122.820 0.048 0.000 1.908 107 A HA -0.132 4.188 4.320 0.000 0.000 0.218 107 A C 2.153 179.866 177.584 0.216 0.000 1.181 107 A CA 1.596 53.685 52.037 0.086 0.000 0.627 107 A CB -0.961 18.057 19.000 0.030 0.000 0.818 107 A HN 0.552 nan 8.150 nan 0.000 0.445 108 Y N -0.988 119.374 120.300 0.102 0.000 2.263 108 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 108 Y C 1.905 177.884 175.900 0.132 0.000 1.130 108 Y CA 0.749 58.919 58.100 0.117 0.000 1.179 108 Y CB -0.747 37.788 38.460 0.125 0.000 0.998 108 Y HN 0.355 nan 8.280 nan 0.000 0.532 109 F N 0.347 120.312 119.950 0.026 0.000 2.046 109 F HA -0.283 4.244 4.527 0.000 0.000 0.297 109 F C 2.018 177.786 175.800 -0.053 0.000 1.123 109 F CA 2.007 59.956 58.000 -0.085 0.000 1.199 109 F CB -0.822 38.164 39.000 -0.024 0.000 0.972 109 F HN 0.007 nan 8.300 nan 0.000 0.474 110 L N -0.015 121.204 121.223 -0.005 0.000 2.079 110 L HA -0.250 4.090 4.340 0.000 0.000 0.210 110 L C 2.166 178.995 176.870 -0.067 0.000 1.081 110 L CA 1.864 56.660 54.840 -0.074 0.000 0.752 110 L CB -0.927 41.178 42.059 0.077 0.000 0.896 110 L HN 0.188 nan 8.230 nan 0.000 0.433 111 D N 0.051 120.462 120.400 0.019 0.000 2.218 111 D HA -0.141 4.499 4.640 0.000 0.000 0.204 111 D C 2.134 178.477 176.300 0.072 0.000 0.976 111 D CA 1.014 55.071 54.000 0.095 0.000 0.853 111 D CB 0.103 41.035 40.800 0.219 0.000 0.939 111 D HN 0.245 nan 8.370 nan 0.000 0.481 112 L N -0.930 120.238 121.223 -0.092 0.000 2.307 112 L HA 0.120 4.460 4.340 0.000 0.000 0.211 112 L C 2.072 178.906 176.870 -0.061 0.000 1.099 112 L CA 1.273 56.065 54.840 -0.080 0.000 0.816 112 L CB -0.090 41.762 42.059 -0.346 0.000 0.952 112 L HN 0.124 nan 8.230 nan 0.000 0.455 113 T N -3.955 110.462 114.554 -0.229 0.000 3.003 113 T HA 0.267 4.617 4.350 0.000 0.000 0.261 113 T C 0.502 175.122 174.700 -0.132 0.000 1.003 113 T CA -0.193 61.777 62.100 -0.215 0.000 0.917 113 T CB 0.064 68.619 68.868 -0.521 0.000 1.084 113 T HN -0.001 nan 8.240 nan 0.000 0.522 114 L N 2.949 124.117 121.223 -0.091 0.000 2.288 114 L HA 0.415 4.755 4.340 0.000 0.000 0.283 114 L C 0.072 176.941 176.870 -0.001 0.000 1.072 114 L CA -0.436 54.382 54.840 -0.036 0.000 0.862 114 L CB 0.332 42.372 42.059 -0.032 0.000 1.245 114 L HN 0.250 nan 8.230 nan 0.000 0.432 115 N N 2.534 121.231 118.700 -0.005 0.000 2.895 115 N HA 0.079 4.819 4.740 0.000 0.000 0.277 115 N C -0.306 175.204 175.510 0.001 0.000 1.185 115 N CA 0.037 53.086 53.050 -0.003 0.000 1.106 115 N CB 0.550 39.027 38.487 -0.016 0.000 1.422 115 N HN 0.438 nan 8.380 nan 0.000 0.521 116 T N -0.388 114.174 114.554 0.013 0.000 2.894 116 T HA 0.100 4.450 4.350 0.000 0.000 0.309 116 T C -0.042 174.673 174.700 0.025 0.000 1.208 116 T CA -0.729 61.378 62.100 0.013 0.000 1.016 116 T CB 1.427 70.303 68.868 0.013 0.000 1.192 116 T HN 0.371 nan 8.240 nan 0.000 0.491 117 D N 1.869 122.278 120.400 0.015 0.000 2.379 117 D HA 0.124 4.764 4.640 0.000 0.000 0.208 117 D C 0.237 176.546 176.300 0.015 0.000 1.065 117 D CA -0.076 53.936 54.000 0.019 0.000 0.848 117 D CB 0.165 40.967 40.800 0.003 0.000 0.949 117 D HN 0.422 nan 8.370 nan 0.000 0.509 118 K N 1.571 121.978 120.400 0.013 0.000 2.414 118 K HA 0.193 4.513 4.320 0.000 0.000 0.272 118 K C -2.391 174.222 176.600 0.020 0.000 0.993 118 K CA -1.323 54.971 56.287 0.012 0.000 0.964 118 K CB 0.235 32.742 32.500 0.011 0.000 0.925 118 K HN 0.047 nan 8.250 nan 0.000 0.487 119 P HA 0.055 nan 4.420 nan 0.000 0.267 119 P C -0.682 176.637 177.300 0.031 0.000 1.209 119 P CA 0.406 63.525 63.100 0.031 0.000 0.763 119 P CB 0.320 32.042 31.700 0.037 0.000 0.816 120 I N 3.581 124.172 120.570 0.035 0.000 2.382 120 I HA 0.344 4.514 4.170 0.000 0.000 0.286 120 I C 0.014 176.149 176.117 0.030 0.000 1.002 120 I CA -0.948 60.372 61.300 0.033 0.000 1.135 120 I CB 1.947 39.969 38.000 0.037 0.000 1.288 120 I HN 0.086 nan 8.210 nan 0.000 0.448 121 V N 7.632 127.560 119.914 0.023 0.000 2.495 121 V HA 0.611 4.731 4.120 0.000 0.000 0.298 121 V C -0.731 175.363 176.094 0.000 0.000 1.031 121 V CA -0.336 61.971 62.300 0.011 0.000 0.871 121 V CB 2.015 33.844 31.823 0.009 0.000 0.988 121 V HN 0.411 nan 8.190 nan 0.000 0.432 122 V N 6.729 126.630 119.914 -0.022 0.000 2.398 122 V HA 0.673 4.793 4.120 0.000 0.000 0.286 122 V C -0.037 176.012 176.094 -0.075 0.000 1.026 122 V CA -0.357 61.920 62.300 -0.039 0.000 0.868 122 V CB 1.380 33.158 31.823 -0.074 0.000 0.982 122 V HN 0.873 nan 8.190 nan 0.000 0.443 123 V N 3.865 123.750 119.914 -0.048 0.000 2.925 123 V HA 1.032 5.152 4.120 0.000 0.000 0.311 123 V C 0.124 176.201 176.094 -0.029 0.000 1.104 123 V CA 0.408 62.667 62.300 -0.069 0.000 0.954 123 V CB 2.257 34.060 31.823 -0.033 0.000 1.022 123 V HN 1.024 nan 8.190 nan 0.000 0.427 124 G N 2.655 111.421 108.800 -0.057 0.000 2.921 124 G HA2 0.802 4.762 3.960 0.000 0.000 0.291 124 G HA3 0.802 4.762 3.960 0.000 0.000 0.291 124 G C -1.000 173.914 174.900 0.025 0.000 1.370 124 G CA -0.059 45.047 45.100 0.010 0.000 0.847 124 G HN 1.494 nan 8.290 nan 0.000 0.532 125 S N -1.128 114.610 115.700 0.064 0.000 2.546 125 S HA 0.481 4.951 4.470 0.000 0.000 0.274 125 S C 0.589 175.247 174.600 0.096 0.000 1.121 125 S CA -0.727 57.516 58.200 0.072 0.000 0.887 125 S CB 2.041 65.274 63.200 0.055 0.000 1.094 125 S HN 0.321 nan 8.310 nan 0.000 0.474 126 M N 0.925 120.583 119.600 0.098 0.000 2.334 126 M HA 0.212 4.692 4.480 0.000 0.000 0.266 126 M C 0.660 176.995 176.300 0.058 0.000 1.082 126 M CA 1.101 56.455 55.300 0.090 0.000 1.141 126 M CB -0.889 31.768 32.600 0.096 0.000 1.380 126 M HN 0.679 nan 8.290 nan 0.000 0.440 127 R N 0.278 120.807 120.500 0.048 0.000 2.664 127 R HA 0.419 4.759 4.340 0.000 0.000 0.286 127 R C -2.423 173.897 176.300 0.033 0.000 0.967 127 R CA -1.817 54.303 56.100 0.034 0.000 0.933 127 R CB 0.693 31.009 30.300 0.026 0.000 1.146 127 R HN -0.066 nan 8.270 nan 0.000 0.468 128 P HA 0.017 nan 4.420 nan 0.000 0.271 128 P C 0.549 177.865 177.300 0.026 0.000 1.218 128 P CA -0.084 63.032 63.100 0.027 0.000 0.780 128 P CB 0.766 32.479 31.700 0.022 0.000 0.901 129 G N 1.774 110.592 108.800 0.030 0.000 2.507 129 G HA2 -0.275 3.685 3.960 0.000 0.000 0.221 129 G HA3 -0.275 3.685 3.960 0.000 0.000 0.221 129 G C 1.108 176.022 174.900 0.023 0.000 1.119 129 G CA 1.479 46.597 45.100 0.030 0.000 0.751 129 G HN 0.613 nan 8.290 nan 0.000 0.574 130 T N -1.717 112.851 114.554 0.022 0.000 3.148 130 T HA 0.589 4.939 4.350 0.000 0.000 0.253 130 T C 1.105 175.811 174.700 0.011 0.000 1.134 130 T CA 0.461 62.571 62.100 0.017 0.000 1.051 130 T CB 0.197 69.077 68.868 0.020 0.000 0.959 130 T HN 0.411 nan 8.240 nan 0.000 0.525 131 A N 1.459 124.286 122.820 0.012 0.000 2.304 131 A HA 0.690 5.010 4.320 0.000 0.000 0.271 131 A C 0.371 177.958 177.584 0.005 0.000 1.091 131 A CA -0.752 51.290 52.037 0.008 0.000 0.812 131 A CB 0.197 19.204 19.000 0.011 0.000 1.056 131 A HN 0.483 nan 8.150 nan 0.000 0.489 132 M N 1.311 120.913 119.600 0.002 0.000 2.219 132 M HA 0.119 4.599 4.480 0.000 0.000 0.353 132 M C 0.502 176.803 176.300 0.001 0.000 1.304 132 M CA 0.653 55.952 55.300 -0.001 0.000 1.115 132 M CB 0.354 32.953 32.600 -0.002 0.000 1.664 132 M HN 0.930 nan 8.290 nan 0.000 0.459 133 S N 1.416 117.115 115.700 -0.001 0.000 3.614 133 S HA -0.165 4.305 4.470 0.000 0.000 0.360 133 S C 0.143 174.746 174.600 0.006 0.000 1.023 133 S CA 0.407 58.607 58.200 -0.000 0.000 1.114 133 S CB -1.740 61.460 63.200 -0.001 0.000 0.907 133 S HN 0.938 nan 8.310 nan 0.000 0.470 134 A N 1.495 124.320 122.820 0.007 0.000 2.546 134 A HA 0.338 4.658 4.320 0.000 0.000 0.243 134 A C 1.312 178.907 177.584 0.018 0.000 1.063 134 A CA 0.331 52.377 52.037 0.015 0.000 0.757 134 A CB 0.259 19.268 19.000 0.015 0.000 0.991 134 A HN 0.566 nan 8.150 nan 0.000 0.503 135 D N 2.839 123.254 120.400 0.026 0.000 2.333 135 D HA -0.037 4.603 4.640 0.000 0.000 0.208 135 D C 1.486 177.807 176.300 0.035 0.000 0.984 135 D CA 1.002 55.020 54.000 0.030 0.000 0.873 135 D CB -0.639 40.184 40.800 0.038 0.000 0.935 135 D HN 0.567 nan 8.370 nan 0.000 0.521 136 G N 1.290 110.112 108.800 0.037 0.000 2.440 136 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 136 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 136 G C 1.578 176.508 174.900 0.049 0.000 1.154 136 G CA 0.992 46.117 45.100 0.043 0.000 0.767 136 G HN 0.243 nan 8.290 nan 0.000 0.552 137 M N -0.506 119.119 119.600 0.042 0.000 2.108 137 M HA -0.037 4.443 4.480 0.000 0.000 0.261 137 M C 2.392 178.738 176.300 0.077 0.000 1.066 137 M CA 1.359 56.689 55.300 0.050 0.000 1.107 137 M CB -0.108 32.504 32.600 0.020 0.000 1.356 137 M HN 0.280 nan 8.290 nan 0.000 0.406 138 L N 1.012 122.268 121.223 0.056 0.000 2.072 138 L HA -0.162 4.178 4.340 0.000 0.000 0.205 138 L C 1.836 178.779 176.870 0.122 0.000 1.079 138 L CA 1.781 56.671 54.840 0.084 0.000 0.752 138 L CB -1.035 41.047 42.059 0.038 0.000 0.906 138 L HN 0.294 nan 8.230 nan 0.000 0.436 139 N N -0.238 118.508 118.700 0.076 0.000 2.036 139 N HA -0.241 4.499 4.740 0.000 0.000 0.195 139 N C 1.921 177.468 175.510 0.062 0.000 1.037 139 N CA 1.777 54.860 53.050 0.054 0.000 0.855 139 N CB -0.629 37.876 38.487 0.030 0.000 1.033 139 N HN 0.365 nan 8.380 nan 0.000 0.423 140 L N -0.288 120.981 121.223 0.076 0.000 2.027 140 L HA -0.197 4.143 4.340 0.000 0.000 0.206 140 L C 2.197 179.117 176.870 0.082 0.000 1.074 140 L CA 1.467 56.348 54.840 0.069 0.000 0.745 140 L CB -0.562 41.542 42.059 0.074 0.000 0.898 140 L HN 0.174 nan 8.230 nan 0.000 0.433 141 Y N 1.425 121.732 120.300 0.012 0.000 2.114 141 Y HA -0.347 4.203 4.550 0.000 0.000 0.282 141 Y C 2.442 178.348 175.900 0.010 0.000 1.165 141 Y CA 2.399 60.506 58.100 0.012 0.000 1.148 141 Y CB -0.243 38.224 38.460 0.012 0.000 0.972 141 Y HN 0.324 nan 8.280 nan 0.000 0.504 142 N N 0.320 119.085 118.700 0.109 0.000 2.188 142 N HA -0.148 4.592 4.740 0.000 0.000 0.184 142 N C 1.974 177.459 175.510 -0.041 0.000 1.018 142 N CA 1.364 54.428 53.050 0.023 0.000 0.858 142 N CB -0.824 37.705 38.487 0.070 0.000 0.989 142 N HN 0.539 nan 8.380 nan 0.000 0.426 143 A N 0.691 123.497 122.820 -0.024 0.000 1.883 143 A HA -0.111 4.209 4.320 0.000 0.000 0.217 143 A C 2.463 180.016 177.584 -0.053 0.000 1.186 143 A CA 1.585 53.605 52.037 -0.028 0.000 0.624 143 A CB -0.882 18.110 19.000 -0.013 0.000 0.822 143 A HN 0.103 nan 8.150 nan 0.000 0.444 144 V N -0.097 119.764 119.914 -0.088 0.000 2.343 144 V HA -0.245 3.875 4.120 0.000 0.000 0.247 144 V C 3.050 179.048 176.094 -0.159 0.000 1.051 144 V CA 1.903 64.132 62.300 -0.119 0.000 1.036 144 V CB -1.364 30.377 31.823 -0.137 0.000 0.654 144 V HN 0.626 nan 8.190 nan 0.000 0.451 145 A N -0.160 122.519 122.820 -0.235 0.000 1.940 145 A HA -0.171 4.149 4.320 0.000 0.000 0.219 145 A C 2.389 179.923 177.584 -0.082 0.000 1.176 145 A CA 2.258 54.179 52.037 -0.192 0.000 0.631 145 A CB -0.648 18.232 19.000 -0.201 0.000 0.814 145 A HN 0.359 nan 8.150 nan 0.000 0.446 146 V N -0.440 119.444 119.914 -0.050 0.000 2.323 146 V HA -0.161 3.959 4.120 0.000 0.000 0.244 146 V C 3.041 179.150 176.094 0.025 0.000 1.041 146 V CA 1.726 64.032 62.300 0.011 0.000 1.025 146 V CB -1.205 30.628 31.823 0.017 0.000 0.656 146 V HN 0.603 nan 8.190 nan 0.000 0.451 147 A N -0.546 122.274 122.820 0.001 0.000 1.940 147 A HA -0.211 4.109 4.320 0.000 0.000 0.219 147 A C 2.422 180.005 177.584 -0.002 0.000 1.176 147 A CA 2.265 54.305 52.037 0.005 0.000 0.631 147 A CB -0.629 18.368 19.000 -0.005 0.000 0.814 147 A HN 0.483 nan 8.150 nan 0.000 0.446 148 S N -0.150 115.539 115.700 -0.019 0.000 2.489 148 S HA -0.018 4.452 4.470 0.000 0.000 0.228 148 S C 0.833 175.425 174.600 -0.012 0.000 0.995 148 S CA 0.040 58.226 58.200 -0.023 0.000 0.934 148 S CB -0.325 62.847 63.200 -0.047 0.000 0.771 148 S HN 0.616 nan 8.310 nan 0.000 0.522 149 N N 2.102 120.804 118.700 0.003 0.000 2.419 149 N HA 0.077 4.817 4.740 0.000 0.000 0.264 149 N C 1.003 176.522 175.510 0.013 0.000 1.031 149 N CA -0.250 52.809 53.050 0.014 0.000 0.951 149 N CB 1.165 39.675 38.487 0.039 0.000 1.101 149 N HN -0.053 nan 8.380 nan 0.000 0.488 150 K N 3.428 123.824 120.400 -0.006 0.000 2.152 150 K HA -0.147 4.173 4.320 0.000 0.000 0.206 150 K C 0.162 176.735 176.600 -0.045 0.000 1.048 150 K CA 1.564 57.837 56.287 -0.023 0.000 0.933 150 K CB -0.188 32.295 32.500 -0.029 0.000 0.721 150 K HN 0.443 nan 8.250 nan 0.000 0.447 151 D N 0.897 121.272 120.400 -0.041 0.000 2.263 151 D HA -0.045 4.595 4.640 0.000 0.000 0.208 151 D C 1.442 177.645 176.300 -0.162 0.000 0.971 151 D CA 0.949 54.883 54.000 -0.110 0.000 0.867 151 D CB 0.014 40.791 40.800 -0.037 0.000 0.929 151 D HN 0.264 nan 8.370 nan 0.000 0.492 152 S N 0.085 115.783 115.700 -0.004 0.000 2.489 152 S HA 0.014 4.484 4.470 0.000 0.000 0.228 152 S C 0.826 175.398 174.600 -0.046 0.000 0.995 152 S CA 0.059 58.289 58.200 0.050 0.000 0.934 152 S CB 0.255 63.544 63.200 0.148 0.000 0.771 152 S HN 0.246 nan 8.310 nan 0.000 0.522 153 R N 0.584 121.047 120.500 -0.063 0.000 2.698 153 R HA 0.309 4.649 4.340 0.000 0.000 0.266 153 R C 1.424 177.685 176.300 -0.066 0.000 1.026 153 R CA 0.727 56.798 56.100 -0.049 0.000 1.102 153 R CB -0.125 30.150 30.300 -0.041 0.000 0.978 153 R HN 0.282 nan 8.270 nan 0.000 0.436 154 G N 1.299 110.090 108.800 -0.014 0.000 2.155 154 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 154 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 154 G C 0.531 175.460 174.900 0.048 0.000 0.983 154 G CA 0.284 45.401 45.100 0.029 0.000 0.676 154 G HN 0.531 nan 8.290 nan 0.000 0.528 155 K N 0.332 120.701 120.400 -0.051 0.000 2.373 155 K HA 0.447 4.767 4.320 0.000 0.000 0.202 155 K C 1.375 177.765 176.600 -0.349 0.000 1.025 155 K CA 0.671 56.871 56.287 -0.145 0.000 1.115 155 K CB 0.640 33.045 32.500 -0.158 0.000 0.858 155 K HN 1.621 nan 8.250 nan 0.000 0.525 156 G N 0.852 109.436 108.800 -0.360 0.000 2.660 156 G HA2 -0.241 3.719 3.960 0.000 0.000 0.247 156 G HA3 -0.241 3.719 3.960 0.000 0.000 0.247 156 G C -0.571 174.280 174.900 -0.082 0.000 1.328 156 G CA -0.684 44.180 45.100 -0.394 0.000 0.884 156 G HN -0.068 nan 8.290 nan 0.000 0.531 157 V N 0.813 120.719 119.914 -0.014 0.000 2.637 157 V HA 0.466 4.586 4.120 0.000 0.000 0.296 157 V C 0.572 176.687 176.094 0.036 0.000 1.046 157 V CA -0.245 62.074 62.300 0.031 0.000 1.066 157 V CB 1.101 32.958 31.823 0.057 0.000 0.968 157 V HN 0.676 nan 8.190 nan 0.000 0.483 158 L N 5.273 126.521 121.223 0.042 0.000 2.334 158 L HA 0.635 4.975 4.340 0.000 0.000 0.273 158 L C -0.182 176.690 176.870 0.003 0.000 1.013 158 L CA -0.431 54.438 54.840 0.047 0.000 0.816 158 L CB 1.996 44.108 42.059 0.088 0.000 1.278 158 L HN 0.383 nan 8.230 nan 0.000 0.431 159 V N 0.846 120.747 119.914 -0.021 0.000 2.407 159 V HA 0.454 4.574 4.120 0.000 0.000 0.291 159 V C -0.012 176.033 176.094 -0.081 0.000 1.018 159 V CA -0.658 61.588 62.300 -0.090 0.000 0.842 159 V CB 1.667 33.396 31.823 -0.157 0.000 0.996 159 V HN 0.858 nan 8.190 nan 0.000 0.426 160 T N 2.858 117.363 114.554 -0.082 0.000 3.254 160 T HA 0.690 5.040 4.350 0.000 0.000 0.385 160 T C -0.467 174.199 174.700 -0.056 0.000 1.528 160 T CA -0.395 61.671 62.100 -0.058 0.000 1.212 160 T CB 0.003 68.849 68.868 -0.037 0.000 1.145 160 T HN 0.420 nan 8.240 nan 0.000 0.631 161 M N 2.603 122.168 119.600 -0.059 0.000 2.535 161 M HA 0.455 4.935 4.480 0.000 0.000 0.314 161 M C 0.325 176.635 176.300 0.017 0.000 1.153 161 M CA -0.739 54.543 55.300 -0.030 0.000 0.924 161 M CB 1.840 34.393 32.600 -0.077 0.000 1.710 161 M HN 0.594 nan 8.290 nan 0.000 0.451 162 N N 1.973 120.693 118.700 0.033 0.000 2.740 162 N HA -0.196 4.545 4.740 0.000 0.000 0.248 162 N C -0.861 174.665 175.510 0.026 0.000 1.062 162 N CA 1.356 54.429 53.050 0.038 0.000 0.704 162 N CB -0.943 37.578 38.487 0.057 0.000 0.968 162 N HN 0.883 nan 8.380 nan 0.000 0.547 163 D N -2.486 117.929 120.400 0.024 0.000 3.079 163 D HA -0.201 4.439 4.640 0.000 0.000 0.214 163 D C -0.519 175.786 176.300 0.009 0.000 1.145 163 D CA 1.653 55.667 54.000 0.024 0.000 0.958 163 D CB -1.243 39.571 40.800 0.023 0.000 1.117 163 D HN 0.834 nan 8.370 nan 0.000 0.416 164 E N -0.340 119.858 120.200 -0.002 0.000 2.263 164 E HA 0.673 5.023 4.350 0.000 0.000 0.264 164 E C 0.223 176.792 176.600 -0.052 0.000 0.923 164 E CA -0.846 55.542 56.400 -0.019 0.000 0.802 164 E CB 1.948 31.648 29.700 -0.001 0.000 1.228 164 E HN 0.043 nan 8.360 nan 0.000 0.417 165 I N 2.582 123.095 120.570 -0.096 0.000 2.328 165 I HA 0.170 4.340 4.170 0.000 0.000 0.287 165 I C -0.142 175.944 176.117 -0.052 0.000 1.012 165 I CA -0.562 60.657 61.300 -0.136 0.000 1.195 165 I CB 0.833 38.601 38.000 -0.387 0.000 1.350 165 I HN 0.212 nan 8.210 nan 0.000 0.464 166 Q N 3.424 123.220 119.800 -0.006 0.000 2.301 166 Q HA 0.381 4.721 4.340 0.000 0.000 0.267 166 Q C -0.415 175.623 176.000 0.063 0.000 1.035 166 Q CA -0.561 55.268 55.803 0.043 0.000 0.856 166 Q CB 2.593 31.361 28.738 0.050 0.000 1.337 166 Q HN 0.587 nan 8.270 nan 0.000 0.450 167 S N -0.198 115.557 115.700 0.092 0.000 2.523 167 S HA 0.278 4.748 4.470 0.000 0.000 0.275 167 S C 1.173 175.821 174.600 0.079 0.000 1.281 167 S CA 0.107 58.361 58.200 0.090 0.000 1.050 167 S CB 0.570 63.834 63.200 0.107 0.000 0.937 167 S HN 0.738 nan 8.310 nan 0.000 0.492 168 G N 4.318 113.163 108.800 0.075 0.000 2.471 168 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 168 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 168 G C 1.401 176.373 174.900 0.121 0.000 1.125 168 G CA 0.468 45.623 45.100 0.091 0.000 0.775 168 G HN 0.776 nan 8.290 nan 0.000 0.548 169 R N 1.240 121.811 120.500 0.118 0.000 2.088 169 R HA -0.131 4.209 4.340 0.000 0.000 0.232 169 R C 1.562 177.750 176.300 -0.187 0.000 1.136 169 R CA 2.161 58.261 56.100 0.001 0.000 0.926 169 R CB -0.243 30.107 30.300 0.084 0.000 0.837 169 R HN 0.452 nan 8.270 nan 0.000 0.429 170 D N -0.640 119.760 120.400 0.000 0.000 2.431 170 D HA 0.062 4.702 4.640 0.000 0.000 0.213 170 D C 0.187 176.532 176.300 0.075 0.000 1.130 170 D CA -0.375 53.649 54.000 0.040 0.000 0.834 170 D CB 0.341 41.252 40.800 0.185 0.000 0.985 170 D HN 0.025 nan 8.370 nan 0.000 0.504 171 V N 0.136 120.107 119.914 0.096 0.000 2.715 171 V HA 0.429 4.549 4.120 0.000 0.000 0.299 171 V C -0.149 176.051 176.094 0.178 0.000 1.054 171 V CA 0.144 62.533 62.300 0.149 0.000 1.077 171 V CB 1.369 33.298 31.823 0.177 0.000 0.972 171 V HN 0.307 nan 8.190 nan 0.000 0.484 172 S N 4.508 120.310 115.700 0.170 0.000 2.564 172 S HA 0.444 4.914 4.470 0.000 0.000 0.274 172 S C -0.780 173.711 174.600 -0.182 0.000 1.124 172 S CA -0.859 57.385 58.200 0.073 0.000 0.869 172 S CB 1.521 64.729 63.200 0.014 0.000 1.105 172 S HN 0.863 nan 8.310 nan 0.000 0.472 173 K N 2.202 122.356 120.400 -0.410 0.000 2.315 173 K HA 0.351 4.671 4.320 0.000 0.000 0.291 173 K C 0.112 176.478 176.600 -0.390 0.000 1.074 173 K CA 0.016 55.797 56.287 -0.844 0.000 0.936 173 K CB 0.103 32.186 32.500 -0.695 0.000 1.049 173 K HN 0.488 nan 8.250 nan 0.000 0.471 174 S N 3.753 119.250 115.700 -0.338 0.000 2.554 174 S HA 0.268 4.738 4.470 0.000 0.000 0.227 174 S C 0.211 174.725 174.600 -0.144 0.000 1.050 174 S CA -0.239 57.852 58.200 -0.181 0.000 0.927 174 S CB 0.401 63.520 63.200 -0.134 0.000 0.859 174 S HN 0.520 nan 8.310 nan 0.000 0.494 175 I N 2.332 122.803 120.570 -0.165 0.000 2.436 175 I HA 0.372 4.542 4.170 0.000 0.000 0.289 175 I C -0.761 175.292 176.117 -0.107 0.000 1.010 175 I CA -0.742 60.493 61.300 -0.109 0.000 1.098 175 I CB 1.563 39.516 38.000 -0.079 0.000 1.266 175 I HN -0.002 nan 8.210 nan 0.000 0.434 176 N N 5.162 123.814 118.700 -0.079 0.000 2.493 176 N HA 0.481 5.221 4.740 0.000 0.000 0.275 176 N C 1.152 176.636 175.510 -0.043 0.000 1.186 176 N CA -0.099 52.912 53.050 -0.065 0.000 0.978 176 N CB 1.683 40.136 38.487 -0.057 0.000 1.184 176 N HN 0.706 nan 8.380 nan 0.000 0.487 177 I N -1.553 119.000 120.570 -0.028 0.000 4.135 177 I HA -0.457 3.713 4.170 0.000 0.000 0.105 177 I C 0.281 176.397 176.117 -0.003 0.000 0.503 177 I CA 1.618 62.910 61.300 -0.012 0.000 1.179 177 I CB -0.917 37.075 38.000 -0.014 0.000 1.044 177 I HN 0.495 nan 8.210 nan 0.000 0.188 178 K N 1.002 121.396 120.400 -0.010 0.000 2.319 178 K HA 0.161 4.481 4.320 0.000 0.000 0.265 178 K C 1.062 177.677 176.600 0.024 0.000 1.000 178 K CA 0.526 56.814 56.287 0.002 0.000 0.943 178 K CB 0.495 32.990 32.500 -0.009 0.000 0.950 178 K HN 0.055 nan 8.250 nan 0.000 0.485 179 T N 1.750 116.325 114.554 0.035 0.000 3.035 179 T HA -0.085 4.266 4.350 0.000 0.000 0.268 179 T C 0.651 175.397 174.700 0.077 0.000 1.109 179 T CA 1.134 63.268 62.100 0.058 0.000 1.119 179 T CB -0.098 68.794 68.868 0.039 0.000 0.900 179 T HN 0.625 nan 8.240 nan 0.000 0.503 180 E N 0.286 120.518 120.200 0.055 0.000 2.437 180 E HA 0.532 4.882 4.350 0.000 0.000 0.195 180 E C 1.785 178.411 176.600 0.044 0.000 1.029 180 E CA 0.056 56.491 56.400 0.058 0.000 0.948 180 E CB 0.128 29.842 29.700 0.023 0.000 1.082 180 E HN 0.268 nan 8.360 nan 0.000 0.456 181 A N 1.366 124.207 122.820 0.035 0.000 1.927 181 A HA -0.163 4.157 4.320 0.000 0.000 0.220 181 A C 0.559 177.994 177.584 -0.248 0.000 1.185 181 A CA 0.929 52.898 52.037 -0.112 0.000 0.639 181 A CB -0.667 18.256 19.000 -0.127 0.000 0.820 181 A HN 0.349 nan 8.150 nan 0.000 0.451 182 F N 0.916 120.865 119.950 -0.001 0.000 2.438 182 F HA 0.369 4.896 4.527 0.000 0.000 0.360 182 F C 0.697 176.492 175.800 -0.008 0.000 1.118 182 F CA 0.208 58.208 58.000 -0.001 0.000 1.164 182 F CB 0.776 39.780 39.000 0.006 0.000 1.131 182 F HN 0.010 nan 8.300 nan 0.000 0.527 183 K N 1.496 121.943 120.400 0.077 0.000 2.444 183 K HA 0.617 4.937 4.320 0.000 0.000 0.252 183 K C -0.958 175.664 176.600 0.036 0.000 0.993 183 K CA -1.009 55.304 56.287 0.044 0.000 0.847 183 K CB 2.474 34.960 32.500 -0.023 0.000 1.340 183 K HN 0.420 nan 8.250 nan 0.000 0.446 184 S N -0.458 115.249 115.700 0.011 0.000 2.542 184 S HA 0.499 4.969 4.470 0.000 0.000 0.293 184 S C 0.422 174.943 174.600 -0.132 0.000 1.089 184 S CA -0.236 57.956 58.200 -0.013 0.000 0.961 184 S CB 1.641 64.882 63.200 0.069 0.000 1.062 184 S HN 0.632 nan 8.310 nan 0.000 0.483 185 A N 2.791 125.424 122.820 -0.313 0.000 2.067 185 A HA 0.092 4.412 4.320 0.000 0.000 0.219 185 A C 0.879 177.994 177.584 -0.782 0.000 1.158 185 A CA 0.649 52.304 52.037 -0.636 0.000 0.661 185 A CB -0.503 17.940 19.000 -0.928 0.000 0.801 185 A HN 0.918 nan 8.150 nan 0.000 0.452 186 W N -0.662 120.662 121.300 0.041 0.000 3.123 186 W HA 0.460 5.120 4.660 0.000 0.000 0.383 186 W C 1.160 177.707 176.519 0.047 0.000 1.102 186 W CA 0.247 57.620 57.345 0.047 0.000 1.865 186 W CB 0.009 29.501 29.460 0.053 0.000 1.111 186 W HN 0.568 nan 8.180 nan 0.000 0.621 187 G N 1.509 110.390 108.800 0.135 0.000 2.796 187 G HA2 -0.196 3.764 3.960 0.000 0.000 0.571 187 G HA3 -0.196 3.764 3.960 0.000 0.000 0.571 187 G C -2.727 172.242 174.900 0.115 0.000 1.370 187 G CA -1.331 43.826 45.100 0.094 0.000 0.856 187 G HN -0.151 nan 8.290 nan 0.000 0.538 188 P HA 0.459 nan 4.420 nan 0.000 0.276 188 P C 0.854 178.228 177.300 0.123 0.000 1.244 188 P CA -0.667 62.480 63.100 0.079 0.000 0.801 188 P CB 0.741 32.463 31.700 0.037 0.000 1.006 189 L N 0.215 121.514 121.223 0.127 0.000 2.270 189 L HA 0.310 4.650 4.340 0.000 0.000 0.210 189 L C 1.411 178.373 176.870 0.154 0.000 1.104 189 L CA 1.411 56.380 54.840 0.215 0.000 0.804 189 L CB -1.323 40.901 42.059 0.274 0.000 0.937 189 L HN 0.716 nan 8.230 nan 0.000 0.450 190 G N -2.500 106.289 108.800 -0.018 0.000 2.428 190 G HA2 0.447 4.407 3.960 0.000 0.000 0.305 190 G HA3 0.447 4.407 3.960 0.000 0.000 0.305 190 G C -1.324 173.552 174.900 -0.040 0.000 1.260 190 G CA -0.628 44.468 45.100 -0.006 0.000 0.853 190 G HN -0.152 nan 8.290 nan 0.000 0.480 191 M N -0.226 119.373 119.600 -0.002 0.000 2.658 191 M HA 0.650 5.130 4.480 0.000 0.000 0.295 191 M C -1.243 175.080 176.300 0.038 0.000 1.248 191 M CA -1.093 54.228 55.300 0.035 0.000 0.843 191 M CB 2.810 35.469 32.600 0.099 0.000 1.749 191 M HN 0.598 nan 8.290 nan 0.000 0.464 192 V N 2.885 122.831 119.914 0.054 0.000 2.443 192 V HA 0.723 4.843 4.120 0.000 0.000 0.293 192 V C -1.700 174.480 176.094 0.143 0.000 1.021 192 V CA -0.356 61.989 62.300 0.076 0.000 0.848 192 V CB 1.673 33.492 31.823 -0.006 0.000 0.998 192 V HN 0.622 nan 8.190 nan 0.000 0.424 193 V N 5.484 125.542 119.914 0.239 0.000 2.525 193 V HA 0.579 4.699 4.120 0.000 0.000 0.299 193 V C 0.318 176.538 176.094 0.211 0.000 1.034 193 V CA -0.561 61.858 62.300 0.199 0.000 0.863 193 V CB 1.377 33.288 31.823 0.146 0.000 0.999 193 V HN 1.011 nan 8.190 nan 0.000 0.423 194 E N 3.109 123.403 120.200 0.157 0.000 2.476 194 E HA -0.267 4.083 4.350 0.000 0.000 0.251 194 E C 1.213 177.942 176.600 0.215 0.000 1.130 194 E CA 0.638 57.130 56.400 0.152 0.000 0.736 194 E CB -1.131 28.641 29.700 0.120 0.000 1.298 194 E HN 1.628 nan 8.360 nan 0.000 0.400 195 G N 0.007 108.965 108.800 0.263 0.000 2.155 195 G HA2 -0.362 3.598 3.960 0.000 0.000 0.257 195 G HA3 -0.362 3.598 3.960 0.000 0.000 0.257 195 G C 0.101 175.034 174.900 0.055 0.000 0.983 195 G CA 0.947 46.157 45.100 0.184 0.000 0.676 195 G HN 0.230 nan 8.290 nan 0.000 0.528 196 K N 0.472 120.904 120.400 0.052 0.000 2.164 196 K HA 0.581 4.901 4.320 0.000 0.000 0.258 196 K C -0.277 176.189 176.600 -0.223 0.000 0.951 196 K CA -0.483 55.743 56.287 -0.102 0.000 0.844 196 K CB 1.710 34.129 32.500 -0.136 0.000 1.099 196 K HN 0.114 nan 8.250 nan 0.000 0.435 197 S N 1.687 117.186 115.700 -0.334 0.000 2.541 197 S HA 0.421 4.891 4.470 0.000 0.000 0.283 197 S C -1.069 173.175 174.600 -0.594 0.000 1.196 197 S CA -0.587 57.408 58.200 -0.341 0.000 1.062 197 S CB 0.315 63.436 63.200 -0.133 0.000 1.009 197 S HN 0.336 nan 8.310 nan 0.000 0.502 198 Y N 0.516 120.648 120.300 -0.279 0.000 2.338 198 Y HA 0.416 4.966 4.550 0.000 0.000 0.333 198 Y C -0.810 174.807 175.900 -0.472 0.000 0.968 198 Y CA -0.794 57.156 58.100 -0.250 0.000 1.123 198 Y CB 1.009 39.421 38.460 -0.080 0.000 1.165 198 Y HN 0.663 nan 8.280 nan 0.000 0.452 199 W N 3.341 124.483 121.300 -0.264 0.000 2.496 199 W HA 0.511 5.171 4.660 0.000 0.000 0.327 199 W C -0.311 175.924 176.519 -0.474 0.000 1.086 199 W CA -0.382 56.836 57.345 -0.212 0.000 1.222 199 W CB 0.793 30.182 29.460 -0.118 0.000 1.304 199 W HN 0.514 nan 8.180 nan 0.000 0.547 200 F N 0.745 120.859 119.950 0.275 0.000 2.876 200 F HA 0.315 4.842 4.527 0.000 0.000 0.344 200 F C 0.773 176.678 175.800 0.175 0.000 1.029 200 F CA -0.110 57.999 58.000 0.183 0.000 1.154 200 F CB 0.297 39.365 39.000 0.114 0.000 1.040 200 F HN -0.013 nan 8.300 nan 0.000 0.576 201 R N 0.318 121.051 120.500 0.389 0.000 2.739 201 R HA 0.598 4.938 4.340 0.000 0.000 0.271 201 R C -1.863 174.591 176.300 0.258 0.000 1.010 201 R CA -0.792 55.472 56.100 0.274 0.000 0.897 201 R CB 2.207 32.656 30.300 0.249 0.000 1.236 201 R HN -0.155 nan 8.270 nan 0.000 0.466 202 L N 1.657 122.977 121.223 0.162 0.000 2.341 202 L HA 0.616 4.956 4.340 0.000 0.000 0.267 202 L C -2.061 174.868 176.870 0.098 0.000 1.009 202 L CA -2.205 52.702 54.840 0.111 0.000 0.819 202 L CB 1.020 43.104 42.059 0.042 0.000 1.323 202 L HN 0.443 nan 8.230 nan 0.000 0.425 203 P HA 0.363 nan 4.420 nan 0.000 0.271 203 P C -0.543 176.800 177.300 0.071 0.000 1.218 203 P CA -0.278 62.871 63.100 0.081 0.000 0.780 203 P CB 0.877 32.611 31.700 0.057 0.000 0.901 204 A N 1.718 124.562 122.820 0.041 0.000 2.324 204 A HA 0.115 4.435 4.320 0.000 0.000 0.220 204 A C 0.668 178.253 177.584 0.001 0.000 1.209 204 A CA 0.382 52.420 52.037 0.002 0.000 0.918 204 A CB 0.023 18.995 19.000 -0.047 0.000 0.959 204 A HN 0.325 nan 8.150 nan 0.000 0.507 205 K N 0.715 121.141 120.400 0.043 0.000 2.106 205 K HA 0.411 4.731 4.320 0.000 0.000 0.246 205 K C -0.409 176.195 176.600 0.006 0.000 0.987 205 K CA -0.605 55.693 56.287 0.019 0.000 0.904 205 K CB 0.896 33.444 32.500 0.081 0.000 1.071 205 K HN 0.246 nan 8.250 nan 0.000 0.453 206 R N 1.505 121.871 120.500 -0.223 0.000 2.570 206 R HA 0.045 4.385 4.340 0.000 0.000 0.277 206 R C 0.015 176.260 176.300 -0.091 0.000 1.039 206 R CA 0.470 56.326 56.100 -0.407 0.000 1.065 206 R CB 0.080 29.763 30.300 -1.029 0.000 0.964 206 R HN 0.777 nan 8.270 nan 0.000 0.428 207 H N -1.398 117.653 119.070 -0.031 0.000 2.948 207 H HA 0.226 4.782 4.556 0.000 0.000 0.315 207 H C 0.629 175.990 175.328 0.055 0.000 1.360 207 H CA -0.367 55.733 56.048 0.086 0.000 1.125 207 H CB 0.438 30.253 29.762 0.089 0.000 1.844 207 H HN 0.623 nan 8.280 nan 0.000 0.529 208 T N -1.303 113.389 114.554 0.230 0.000 2.103 208 T HA -0.410 3.940 4.350 0.000 0.000 0.093 208 T C 1.947 176.657 174.700 0.016 0.000 1.786 208 T CA 3.822 66.003 62.100 0.135 0.000 0.758 208 T CB -2.159 66.838 68.868 0.216 0.000 0.800 208 T HN 1.474 nan 8.240 nan 0.000 0.397 209 V N 0.784 120.686 119.914 -0.020 0.000 2.688 209 V HA -0.026 4.094 4.120 0.000 0.000 0.256 209 V C 1.948 177.976 176.094 -0.109 0.000 1.084 209 V CA 2.343 64.606 62.300 -0.061 0.000 1.103 209 V CB -1.422 30.372 31.823 -0.049 0.000 0.688 209 V HN 0.789 nan 8.190 nan 0.000 0.480 210 N N 0.463 119.051 118.700 -0.187 0.000 2.268 210 N HA 0.165 4.905 4.740 0.000 0.000 0.204 210 N C 0.526 175.955 175.510 -0.135 0.000 1.124 210 N CA 0.339 53.272 53.050 -0.196 0.000 0.838 210 N CB 0.412 38.725 38.487 -0.290 0.000 0.994 210 N HN 0.476 nan 8.380 nan 0.000 0.489 211 S N 0.916 116.587 115.700 -0.048 0.000 2.586 211 S HA 0.034 4.504 4.470 0.000 0.000 0.274 211 S C 1.162 175.696 174.600 -0.110 0.000 1.281 211 S CA -0.689 57.555 58.200 0.073 0.000 1.035 211 S CB 0.829 64.139 63.200 0.184 0.000 0.962 211 S HN 0.391 nan 8.310 nan 0.000 0.512 212 E N 2.787 122.792 120.200 -0.325 0.000 2.489 212 E HA 0.037 4.387 4.350 0.000 0.000 0.193 212 E C -0.801 175.419 176.600 -0.634 0.000 1.057 212 E CA 0.152 56.259 56.400 -0.488 0.000 0.866 212 E CB -0.100 29.273 29.700 -0.544 0.000 0.916 212 E HN 0.536 nan 8.360 nan 0.000 0.500 213 F N 1.531 121.439 119.950 -0.069 0.000 2.422 213 F HA 0.458 4.985 4.527 0.000 0.000 0.333 213 F C 0.089 175.829 175.800 -0.100 0.000 1.095 213 F CA -1.319 56.609 58.000 -0.121 0.000 1.038 213 F CB 1.245 40.118 39.000 -0.211 0.000 1.156 213 F HN -0.187 nan 8.300 nan 0.000 0.483 214 D N 1.988 122.436 120.400 0.081 0.000 2.855 214 D HA 0.196 4.836 4.640 0.000 0.000 0.241 214 D C 0.489 176.790 176.300 0.002 0.000 1.277 214 D CA -0.444 53.564 54.000 0.014 0.000 0.918 214 D CB 1.602 42.402 40.800 0.000 0.000 1.462 214 D HN 0.417 nan 8.370 nan 0.000 0.559 215 I N 3.937 124.489 120.570 -0.030 0.000 2.335 215 I HA -0.185 3.985 4.170 0.000 0.000 0.251 215 I C 1.844 177.971 176.117 0.016 0.000 1.129 215 I CA 1.621 62.910 61.300 -0.019 0.000 1.402 215 I CB 0.051 38.030 38.000 -0.035 0.000 1.069 215 I HN 0.407 nan 8.210 nan 0.000 0.424 216 K N -0.312 120.094 120.400 0.010 0.000 2.360 216 K HA -0.135 4.185 4.320 0.000 0.000 0.201 216 K C 1.389 178.000 176.600 0.018 0.000 1.046 216 K CA 0.998 57.294 56.287 0.015 0.000 0.945 216 K CB -0.128 32.377 32.500 0.008 0.000 0.750 216 K HN 0.526 nan 8.250 nan 0.000 0.464 217 Q N 0.048 119.860 119.800 0.021 0.000 2.179 217 Q HA 0.260 4.600 4.340 0.000 0.000 0.213 217 Q C -0.337 175.682 176.000 0.032 0.000 0.833 217 Q CA -0.142 55.675 55.803 0.023 0.000 0.990 217 Q CB 0.880 29.631 28.738 0.022 0.000 1.132 217 Q HN 0.166 nan 8.270 nan 0.000 0.493 218 I N 1.080 121.673 120.570 0.038 0.000 2.339 218 I HA 0.108 4.278 4.170 0.000 0.000 0.290 218 I C 0.793 176.939 176.117 0.049 0.000 0.994 218 I CA -0.157 61.172 61.300 0.048 0.000 1.191 218 I CB 1.713 39.752 38.000 0.065 0.000 1.343 218 I HN 0.111 nan 8.210 nan 0.000 0.458 219 S N 2.716 118.440 115.700 0.039 0.000 2.514 219 S HA 0.190 4.660 4.470 0.000 0.000 0.223 219 S C 0.508 175.127 174.600 0.031 0.000 1.046 219 S CA -0.122 58.098 58.200 0.033 0.000 0.914 219 S CB 0.230 63.445 63.200 0.024 0.000 0.807 219 S HN 0.654 nan 8.310 nan 0.000 0.497 220 S N 0.823 116.541 115.700 0.031 0.000 2.550 220 S HA 0.737 5.207 4.470 0.000 0.000 0.270 220 S C -1.549 173.065 174.600 0.024 0.000 1.145 220 S CA -0.964 57.250 58.200 0.023 0.000 0.852 220 S CB 1.297 64.505 63.200 0.014 0.000 1.119 220 S HN 0.073 nan 8.310 nan 0.000 0.465 221 L N 1.948 123.179 121.223 0.013 0.000 2.317 221 L HA 0.691 5.031 4.340 0.000 0.000 0.281 221 L C -2.331 174.539 176.870 -0.001 0.000 1.024 221 L CA -1.986 52.859 54.840 0.008 0.000 0.810 221 L CB 0.586 42.644 42.059 -0.001 0.000 1.240 221 L HN 0.584 nan 8.230 nan 0.000 0.427 222 P HA 0.141 nan 4.420 nan 0.000 0.272 222 P C -0.681 176.620 177.300 0.001 0.000 1.223 222 P CA -0.439 62.662 63.100 0.002 0.000 0.784 222 P CB 0.545 32.248 31.700 0.005 0.000 0.923 223 Q N 1.178 120.980 119.800 0.003 0.000 2.288 223 Q HA 0.372 4.712 4.340 0.000 0.000 0.258 223 Q C -1.294 174.712 176.000 0.011 0.000 0.957 223 Q CA -0.286 55.519 55.803 0.003 0.000 0.919 223 Q CB 0.431 29.171 28.738 0.004 0.000 1.185 223 Q HN 0.198 nan 8.270 nan 0.000 0.408 224 V N 4.573 124.495 119.914 0.013 0.000 2.638 224 V HA 0.428 4.548 4.120 0.000 0.000 0.306 224 V C -0.711 175.396 176.094 0.022 0.000 1.052 224 V CA -0.837 61.477 62.300 0.024 0.000 0.885 224 V CB 2.187 34.032 31.823 0.037 0.000 0.999 224 V HN 0.844 nan 8.190 nan 0.000 0.424 225 D N 3.013 123.426 120.400 0.022 0.000 2.477 225 D HA 0.678 5.318 4.640 0.000 0.000 0.234 225 D C -0.947 175.360 176.300 0.013 0.000 1.048 225 D CA -0.330 53.678 54.000 0.013 0.000 0.959 225 D CB 3.109 43.910 40.800 0.001 0.000 1.408 225 D HN 0.314 nan 8.370 nan 0.000 0.496 226 I N 0.779 121.351 120.570 0.003 0.000 2.509 226 I HA 0.529 4.699 4.170 0.000 0.000 0.293 226 I C -0.376 175.711 176.117 -0.049 0.000 1.020 226 I CA -0.712 60.589 61.300 0.003 0.000 1.088 226 I CB 2.010 40.034 38.000 0.040 0.000 1.267 226 I HN 0.271 nan 8.210 nan 0.000 0.430 227 A N 5.261 128.011 122.820 -0.118 0.000 2.355 227 A HA 0.649 4.969 4.320 0.000 0.000 0.317 227 A C -1.588 175.936 177.584 -0.100 0.000 1.094 227 A CA -0.406 51.461 52.037 -0.283 0.000 0.764 227 A CB 0.921 19.376 19.000 -0.908 0.000 1.230 227 A HN 0.613 nan 8.150 nan 0.000 0.448 228 Y N 1.384 121.624 120.300 -0.099 0.000 2.334 228 Y HA 0.552 5.102 4.550 0.000 0.000 0.328 228 Y C 0.676 176.690 175.900 0.191 0.000 1.130 228 Y CA 0.318 58.461 58.100 0.072 0.000 1.163 228 Y CB 1.638 40.163 38.460 0.108 0.000 1.207 228 Y HN 0.621 nan 8.280 nan 0.000 0.471 229 S N 4.967 120.638 115.700 -0.049 0.000 2.501 229 S HA 0.754 5.224 4.470 0.000 0.000 0.301 229 S C -1.708 172.999 174.600 0.179 0.000 1.096 229 S CA -0.283 57.914 58.200 -0.004 0.000 1.063 229 S CB 0.358 63.526 63.200 -0.053 0.000 1.042 229 S HN 0.618 nan 8.310 nan 0.000 0.494 230 Y N -0.263 120.106 120.300 0.115 0.000 2.779 230 Y HA 0.660 5.210 4.550 -0.000 0.000 0.340 230 Y C 0.007 175.967 175.900 0.100 0.000 1.252 230 Y CA -1.309 56.866 58.100 0.126 0.000 1.072 230 Y CB 0.042 38.597 38.460 0.158 0.000 1.343 230 Y HN 0.690 nan 8.280 nan 0.000 0.450 231 G N 1.360 110.309 108.800 0.249 0.000 2.380 231 G HA2 0.278 4.238 3.960 0.000 0.000 0.242 231 G HA3 0.278 4.238 3.960 0.000 0.000 0.242 231 G C 0.113 175.091 174.900 0.130 0.000 1.298 231 G CA 0.640 45.821 45.100 0.134 0.000 0.878 231 G HN 1.153 nan 8.290 nan 0.000 0.542 232 N N -1.022 117.697 118.700 0.031 0.000 2.800 232 N HA -0.220 4.520 4.740 0.000 0.000 0.250 232 N C 0.415 175.879 175.510 -0.076 0.000 1.078 232 N CA 0.990 54.052 53.050 0.020 0.000 0.804 232 N CB -1.247 37.296 38.487 0.094 0.000 1.135 232 N HN 0.625 nan 8.380 nan 0.000 0.565 233 V N -0.218 119.493 119.914 -0.339 0.000 2.963 233 V HA 0.348 4.468 4.120 0.000 0.000 0.306 233 V C 0.899 176.909 176.094 -0.141 0.000 1.077 233 V CA 0.723 62.720 62.300 -0.505 0.000 1.124 233 V CB 1.258 32.585 31.823 -0.826 0.000 0.987 233 V HN 0.304 nan 8.190 nan 0.000 0.487 234 T N 3.360 117.893 114.554 -0.036 0.000 2.940 234 T HA 0.335 4.685 4.350 0.000 0.000 0.288 234 T C 0.241 175.025 174.700 0.139 0.000 1.045 234 T CA 0.248 62.373 62.100 0.042 0.000 1.018 234 T CB 1.364 70.268 68.868 0.061 0.000 1.151 234 T HN 0.938 nan 8.240 nan 0.000 0.529 235 D N -0.192 120.273 120.400 0.107 0.000 2.363 235 D HA -0.007 4.633 4.640 0.000 0.000 0.226 235 D C 1.421 177.853 176.300 0.220 0.000 1.020 235 D CA 0.407 54.509 54.000 0.170 0.000 0.892 235 D CB -0.392 40.419 40.800 0.018 0.000 0.900 235 D HN 0.373 nan 8.370 nan 0.000 0.531 236 T N 0.167 114.816 114.554 0.158 0.000 2.652 236 T HA -0.175 4.175 4.350 0.000 0.000 0.267 236 T C 2.084 176.846 174.700 0.103 0.000 1.039 236 T CA 2.112 64.280 62.100 0.112 0.000 1.153 236 T CB -0.517 68.401 68.868 0.083 0.000 0.863 236 T HN 0.432 nan 8.240 nan 0.000 0.428 237 A N 0.149 123.014 122.820 0.076 0.000 1.930 237 A HA -0.027 4.293 4.320 0.000 0.000 0.217 237 A C 2.030 179.606 177.584 -0.014 0.000 1.175 237 A CA 1.248 53.275 52.037 -0.017 0.000 0.627 237 A CB -0.981 17.962 19.000 -0.096 0.000 0.815 237 A HN 0.577 nan 8.150 nan 0.000 0.443 238 Y N 0.544 120.859 120.300 0.025 0.000 2.070 238 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 238 Y C 2.511 178.411 175.900 -0.000 0.000 1.148 238 Y CA 2.097 60.200 58.100 0.005 0.000 1.125 238 Y CB -0.352 38.098 38.460 -0.017 0.000 0.975 238 Y HN 0.199 nan 8.280 nan 0.000 0.492 239 K N -0.049 120.465 120.400 0.192 0.000 2.009 239 K HA -0.218 4.102 4.320 0.000 0.000 0.210 239 K C 2.434 179.075 176.600 0.069 0.000 1.049 239 K CA 1.335 57.681 56.287 0.098 0.000 0.929 239 K CB -0.631 31.914 32.500 0.075 0.000 0.714 239 K HN 0.316 nan 8.250 nan 0.000 0.440 240 A N 1.450 124.305 122.820 0.057 0.000 1.908 240 A HA -0.181 4.139 4.320 0.000 0.000 0.218 240 A C 2.113 179.713 177.584 0.026 0.000 1.181 240 A CA 1.375 53.433 52.037 0.035 0.000 0.627 240 A CB -0.522 18.494 19.000 0.026 0.000 0.818 240 A HN 0.123 nan 8.150 nan 0.000 0.445 241 L N -0.609 120.628 121.223 0.024 0.000 2.046 241 L HA -0.085 4.255 4.340 0.000 0.000 0.208 241 L C 2.926 179.811 176.870 0.024 0.000 1.077 241 L CA 1.879 56.728 54.840 0.015 0.000 0.747 241 L CB -1.134 40.925 42.059 0.001 0.000 0.896 241 L HN 0.412 nan 8.230 nan 0.000 0.432 242 A N -1.552 121.291 122.820 0.038 0.000 1.898 242 A HA -0.219 4.101 4.320 0.000 0.000 0.216 242 A C 2.188 179.789 177.584 0.028 0.000 1.181 242 A CA 1.311 53.370 52.037 0.035 0.000 0.620 242 A CB -0.423 18.604 19.000 0.045 0.000 0.819 242 A HN 0.515 nan 8.150 nan 0.000 0.442 243 Q N -0.532 119.285 119.800 0.028 0.000 2.170 243 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 243 Q C 0.917 176.927 176.000 0.018 0.000 0.976 243 Q CA 1.450 57.267 55.803 0.023 0.000 0.858 243 Q CB -0.189 28.562 28.738 0.023 0.000 0.907 243 Q HN 0.667 nan 8.270 nan 0.000 0.433 244 N N -0.841 117.869 118.700 0.016 0.000 2.434 244 N HA 0.080 4.820 4.740 0.000 0.000 0.196 244 N C 0.040 175.556 175.510 0.011 0.000 1.183 244 N CA 0.687 53.744 53.050 0.012 0.000 0.849 244 N CB 0.830 39.322 38.487 0.008 0.000 0.992 244 N HN 0.346 nan 8.380 nan 0.000 0.460 245 G N -1.094 107.715 108.800 0.014 0.000 2.130 245 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 245 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 245 G C 0.101 175.009 174.900 0.014 0.000 0.999 245 G CA -0.105 45.002 45.100 0.013 0.000 0.686 245 G HN 0.513 nan 8.290 nan 0.000 0.515 246 A N -0.398 122.432 122.820 0.017 0.000 2.454 246 A HA 0.682 5.002 4.320 0.000 0.000 0.260 246 A C 1.196 178.792 177.584 0.020 0.000 1.106 246 A CA 0.965 53.013 52.037 0.018 0.000 0.780 246 A CB 0.374 19.387 19.000 0.021 0.000 1.044 246 A HN 0.381 nan 8.150 nan 0.000 0.498 247 K N 1.273 121.685 120.400 0.019 0.000 2.305 247 K HA 0.327 4.647 4.320 0.000 0.000 0.199 247 K C 0.491 177.106 176.600 0.025 0.000 1.047 247 K CA 1.256 57.556 56.287 0.022 0.000 0.976 247 K CB 0.320 32.832 32.500 0.020 0.000 0.765 247 K HN 0.774 nan 8.250 nan 0.000 0.474 248 A N 0.376 123.211 122.820 0.026 0.000 2.539 248 A HA 0.660 4.980 4.320 0.000 0.000 0.296 248 A C -1.561 176.038 177.584 0.024 0.000 1.073 248 A CA -0.749 51.303 52.037 0.024 0.000 0.700 248 A CB 1.168 20.189 19.000 0.036 0.000 1.296 248 A HN 0.077 nan 8.150 nan 0.000 0.405 249 L N 2.444 123.676 121.223 0.015 0.000 2.341 249 L HA 0.465 4.805 4.340 0.000 0.000 0.278 249 L C -0.829 176.061 176.870 0.032 0.000 1.005 249 L CA -0.807 54.054 54.840 0.034 0.000 0.818 249 L CB 1.621 43.726 42.059 0.077 0.000 1.259 249 L HN 0.510 nan 8.230 nan 0.000 0.418 250 I N 2.369 122.967 120.570 0.046 0.000 2.325 250 I HA 0.130 4.300 4.170 0.000 0.000 0.291 250 I C 0.092 176.266 176.117 0.094 0.000 1.019 250 I CA -0.325 61.006 61.300 0.051 0.000 1.302 250 I CB 0.809 38.846 38.000 0.061 0.000 1.401 250 I HN 0.566 nan 8.210 nan 0.000 0.485 251 H N 6.042 125.108 119.070 -0.006 0.000 2.652 251 H HA 0.557 5.113 4.556 0.000 0.000 0.298 251 H C -0.186 175.145 175.328 0.005 0.000 1.076 251 H CA -0.574 55.503 56.048 0.048 0.000 1.360 251 H CB 1.093 30.872 29.762 0.029 0.000 1.421 251 H HN 0.673 nan 8.280 nan 0.000 0.464 252 A N 5.210 127.858 122.820 -0.287 0.000 2.922 252 A HA 0.423 4.743 4.320 0.000 0.000 0.298 252 A C 0.960 178.171 177.584 -0.621 0.000 1.588 252 A CA -0.000 51.859 52.037 -0.296 0.000 1.288 252 A CB -0.849 18.119 19.000 -0.053 0.000 1.130 252 A HN 0.925 nan 8.150 nan 0.000 0.557 253 G N 1.075 109.380 108.800 -0.825 0.000 2.599 253 G HA2 0.452 4.412 3.960 0.000 0.000 0.264 253 G HA3 0.452 4.412 3.960 0.000 0.000 0.264 253 G C 0.491 174.966 174.900 -0.708 0.000 1.200 253 G CA 0.331 44.978 45.100 -0.754 0.000 0.896 253 G HN 0.812 nan 8.290 nan 0.000 0.536 254 T N -1.879 112.377 114.554 -0.498 0.000 2.882 254 T HA 0.553 4.903 4.350 0.000 0.000 0.287 254 T C 1.393 175.919 174.700 -0.291 0.000 1.014 254 T CA 0.567 62.357 62.100 -0.516 0.000 1.049 254 T CB 0.946 69.732 68.868 -0.137 0.000 1.001 254 T HN 2.144 nan 8.240 nan 0.000 0.525 255 G N 2.245 110.915 108.800 -0.217 0.000 2.632 255 G HA2 -0.368 3.592 3.960 0.000 0.000 0.322 255 G HA3 -0.368 3.592 3.960 0.000 0.000 0.322 255 G C 0.258 175.098 174.900 -0.101 0.000 1.326 255 G CA 0.541 45.571 45.100 -0.116 0.000 0.986 255 G HN 1.093 nan 8.290 nan 0.000 0.541 256 N N 2.142 120.813 118.700 -0.049 0.000 3.178 256 N HA 0.451 5.191 4.740 0.000 0.000 0.300 256 N C 1.230 176.755 175.510 0.026 0.000 1.242 256 N CA 1.677 54.718 53.050 -0.014 0.000 1.192 256 N CB -0.672 37.812 38.487 -0.005 0.000 1.463 256 N HN 1.756 nan 8.380 nan 0.000 0.539 257 G N 0.600 109.402 108.800 0.003 0.000 2.321 257 G HA2 -0.320 3.640 3.960 0.000 0.000 0.287 257 G HA3 -0.320 3.640 3.960 0.000 0.000 0.287 257 G C 0.210 175.209 174.900 0.164 0.000 1.018 257 G CA 0.505 45.644 45.100 0.065 0.000 0.855 257 G HN 0.475 nan 8.290 nan 0.000 0.507 258 S N -1.658 114.103 115.700 0.102 0.000 2.560 258 S HA 0.376 4.846 4.470 0.000 0.000 0.276 258 S C 0.575 175.283 174.600 0.180 0.000 1.350 258 S CA 0.226 58.488 58.200 0.102 0.000 1.024 258 S CB 1.831 65.055 63.200 0.039 0.000 0.864 258 S HN 0.780 nan 8.310 nan 0.000 0.536 259 V N 1.802 121.757 119.914 0.069 0.000 2.588 259 V HA 0.377 4.497 4.120 0.000 0.000 0.304 259 V C 0.245 176.335 176.094 -0.008 0.000 1.042 259 V CA -0.852 61.439 62.300 -0.016 0.000 0.877 259 V CB 1.953 33.664 31.823 -0.186 0.000 0.996 259 V HN 0.906 nan 8.190 nan 0.000 0.425 260 S N 2.626 118.321 115.700 -0.009 0.000 2.549 260 S HA 0.030 4.500 4.470 0.000 0.000 0.286 260 S C 1.571 176.149 174.600 -0.037 0.000 1.314 260 S CA 0.225 58.412 58.200 -0.023 0.000 1.062 260 S CB 0.838 64.015 63.200 -0.039 0.000 0.865 260 S HN 1.183 nan 8.310 nan 0.000 0.498 261 S N 4.418 120.106 115.700 -0.020 0.000 2.500 261 S HA -0.133 4.337 4.470 0.000 0.000 0.239 261 S C 1.486 176.070 174.600 -0.027 0.000 0.989 261 S CA 0.780 58.969 58.200 -0.017 0.000 0.951 261 S CB -0.383 62.813 63.200 -0.007 0.000 0.759 261 S HN 0.898 nan 8.310 nan 0.000 0.523 262 R N -0.116 120.363 120.500 -0.035 0.000 2.334 262 R HA 0.431 4.771 4.340 0.000 0.000 0.220 262 R C 1.322 177.586 176.300 -0.059 0.000 0.917 262 R CA 0.025 56.105 56.100 -0.034 0.000 1.073 262 R CB -0.278 30.009 30.300 -0.021 0.000 1.056 262 R HN 0.412 nan 8.270 nan 0.000 0.506 263 L N -0.129 121.037 121.223 -0.095 0.000 2.685 263 L HA 0.189 4.529 4.340 0.000 0.000 0.235 263 L C 1.673 178.418 176.870 -0.209 0.000 1.070 263 L CA 0.557 55.284 54.840 -0.188 0.000 0.888 263 L CB 0.512 42.415 42.059 -0.260 0.000 1.203 263 L HN 0.039 nan 8.230 nan 0.000 0.499 264 T N 1.173 115.658 114.554 -0.114 0.000 2.592 264 T HA -0.181 4.169 4.350 0.000 0.000 0.267 264 T C -0.771 173.947 174.700 0.030 0.000 1.060 264 T CA 2.306 64.406 62.100 0.001 0.000 1.167 264 T CB -1.156 67.751 68.868 0.064 0.000 0.863 264 T HN 0.217 nan 8.240 nan 0.000 0.431 265 P HA -0.034 nan 4.420 nan 0.000 0.216 265 P C 1.404 178.703 177.300 -0.003 0.000 1.153 265 P CA 1.444 64.548 63.100 0.008 0.000 0.858 265 P CB -0.251 31.445 31.700 -0.007 0.000 0.789 266 A N -1.303 121.486 122.820 -0.051 0.000 2.015 266 A HA -0.121 4.199 4.320 0.000 0.000 0.219 266 A C 2.026 179.568 177.584 -0.071 0.000 1.163 266 A CA 1.224 53.225 52.037 -0.060 0.000 0.646 266 A CB -1.411 17.538 19.000 -0.085 0.000 0.806 266 A HN 0.071 nan 8.150 nan 0.000 0.448 267 L N -0.365 120.790 121.223 -0.113 0.000 2.109 267 L HA -0.108 4.232 4.340 0.000 0.000 0.207 267 L C 2.605 179.571 176.870 0.159 0.000 1.086 267 L CA 1.721 56.476 54.840 -0.140 0.000 0.760 267 L CB -0.989 40.784 42.059 -0.476 0.000 0.910 267 L HN 0.457 nan 8.230 nan 0.000 0.437 268 Q N -1.285 118.680 119.800 0.275 0.000 2.030 268 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 268 Q C 2.067 178.149 176.000 0.138 0.000 0.986 268 Q CA 2.303 58.257 55.803 0.252 0.000 0.843 268 Q CB -0.353 28.459 28.738 0.125 0.000 0.904 268 Q HN 0.462 nan 8.270 nan 0.000 0.420 269 T N 1.337 115.938 114.554 0.078 0.000 2.652 269 T HA -0.145 4.205 4.350 0.000 0.000 0.267 269 T C 1.731 176.461 174.700 0.049 0.000 1.039 269 T CA 0.925 63.054 62.100 0.047 0.000 1.153 269 T CB -0.251 68.633 68.868 0.026 0.000 0.863 269 T HN 0.042 nan 8.240 nan 0.000 0.428 270 L N 1.173 122.421 121.223 0.041 0.000 2.042 270 L HA -0.037 4.303 4.340 0.000 0.000 0.210 270 L C 2.544 179.447 176.870 0.054 0.000 1.076 270 L CA 1.556 56.417 54.840 0.034 0.000 0.749 270 L CB -1.006 41.057 42.059 0.007 0.000 0.893 270 L HN 0.115 nan 8.230 nan 0.000 0.432 271 R N 0.216 120.773 120.500 0.096 0.000 2.080 271 R HA -0.191 4.149 4.340 0.000 0.000 0.236 271 R C 2.194 178.550 176.300 0.093 0.000 1.137 271 R CA 1.639 57.821 56.100 0.137 0.000 0.943 271 R CB -0.424 30.056 30.300 0.300 0.000 0.846 271 R HN 0.069 nan 8.270 nan 0.000 0.431 272 K N -0.768 119.679 120.400 0.079 0.000 2.113 272 K HA -0.058 4.262 4.320 0.000 0.000 0.208 272 K C 1.557 178.180 176.600 0.039 0.000 1.047 272 K CA 2.055 58.371 56.287 0.048 0.000 0.928 272 K CB -0.382 32.140 32.500 0.036 0.000 0.716 272 K HN 0.226 nan 8.250 nan 0.000 0.446 273 T N -0.866 113.712 114.554 0.040 0.000 3.219 273 T HA 0.209 4.559 4.350 0.000 0.000 0.249 273 T C 0.851 175.571 174.700 0.033 0.000 1.099 273 T CA 0.562 62.681 62.100 0.031 0.000 0.988 273 T CB 0.176 69.061 68.868 0.028 0.000 0.999 273 T HN 0.456 nan 8.240 nan 0.000 0.550 274 G N 1.524 110.348 108.800 0.039 0.000 2.157 274 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 274 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 274 G C 0.259 175.182 174.900 0.039 0.000 0.979 274 G CA 0.033 45.155 45.100 0.038 0.000 0.650 274 G HN 0.507 nan 8.290 nan 0.000 0.529 275 T N 2.500 117.077 114.554 0.039 0.000 2.817 275 T HA 0.496 4.846 4.350 0.000 0.000 0.293 275 T C 0.315 175.033 174.700 0.030 0.000 0.964 275 T CA -0.304 61.814 62.100 0.030 0.000 1.085 275 T CB 1.520 70.402 68.868 0.023 0.000 0.921 275 T HN 0.228 nan 8.240 nan 0.000 0.502 276 Q N 2.375 122.191 119.800 0.027 0.000 2.332 276 Q HA 0.230 4.570 4.340 0.000 0.000 0.263 276 Q C -0.229 175.755 176.000 -0.027 0.000 0.979 276 Q CA 0.018 55.837 55.803 0.025 0.000 0.885 276 Q CB 0.751 29.510 28.738 0.035 0.000 1.218 276 Q HN 0.487 nan 8.270 nan 0.000 0.405 277 I N 4.571 125.097 120.570 -0.074 0.000 2.354 277 I HA 0.342 4.512 4.170 0.000 0.000 0.286 277 I C -0.023 175.969 176.117 -0.208 0.000 1.007 277 I CA -0.597 60.548 61.300 -0.258 0.000 1.167 277 I CB 0.625 38.186 38.000 -0.732 0.000 1.320 277 I HN 0.452 nan 8.210 nan 0.000 0.458 278 I N 6.555 127.023 120.570 -0.169 0.000 2.355 278 I HA 0.337 4.507 4.170 0.000 0.000 0.288 278 I C 0.429 176.477 176.117 -0.115 0.000 0.999 278 I CA -0.447 60.740 61.300 -0.188 0.000 1.163 278 I CB 0.873 38.729 38.000 -0.240 0.000 1.316 278 I HN 0.309 nan 8.210 nan 0.000 0.454 279 R N 4.520 124.970 120.500 -0.083 0.000 2.202 279 R HA 0.474 4.814 4.340 0.000 0.000 0.334 279 R C -0.121 176.203 176.300 0.040 0.000 1.036 279 R CA -0.200 55.932 56.100 0.053 0.000 0.878 279 R CB 1.512 31.866 30.300 0.090 0.000 1.067 279 R HN 0.639 nan 8.270 nan 0.000 0.457 280 S N 1.497 117.224 115.700 0.044 0.000 2.786 280 S HA 0.673 5.143 4.470 0.000 0.000 0.302 280 S C -0.579 173.991 174.600 -0.050 0.000 1.080 280 S CA -0.421 57.791 58.200 0.020 0.000 0.925 280 S CB 1.364 64.581 63.200 0.028 0.000 1.325 280 S HN 0.643 nan 8.310 nan 0.000 0.576 281 S N -0.540 115.118 115.700 -0.070 0.000 2.625 281 S HA 0.468 4.938 4.470 0.000 0.000 0.271 281 S C -1.199 173.319 174.600 -0.136 0.000 1.161 281 S CA -0.570 57.513 58.200 -0.194 0.000 0.820 281 S CB 0.724 63.816 63.200 -0.179 0.000 1.137 281 S HN 0.996 nan 8.310 nan 0.000 0.470 282 H N -0.923 118.066 119.070 -0.136 0.000 2.490 282 H HA 0.656 5.212 4.556 0.000 0.000 0.285 282 H C -0.544 174.766 175.328 -0.030 0.000 1.127 282 H CA -0.692 55.318 56.048 -0.064 0.000 0.993 282 H CB -0.344 29.363 29.762 -0.090 0.000 1.653 282 H HN 0.336 nan 8.280 nan 0.000 0.557 283 V N 1.554 121.459 119.914 -0.015 0.000 2.225 283 V HA 0.168 4.288 4.120 0.000 0.000 0.264 283 V C 0.014 176.105 176.094 -0.005 0.000 1.067 283 V CA -0.441 61.852 62.300 -0.011 0.000 0.903 283 V CB 0.083 31.868 31.823 -0.063 0.000 1.136 283 V HN 0.618 nan 8.190 nan 0.000 0.456 284 N N 1.405 120.113 118.700 0.013 0.000 2.236 284 N HA 0.040 4.780 4.740 0.000 0.000 0.196 284 N C 1.532 177.015 175.510 -0.045 0.000 1.114 284 N CA -0.152 52.897 53.050 -0.001 0.000 0.859 284 N CB 0.528 39.030 38.487 0.024 0.000 0.982 284 N HN 0.586 nan 8.380 nan 0.000 0.493 285 Q N 0.615 120.379 119.800 -0.060 0.000 2.389 285 Q HA 0.158 4.498 4.340 0.000 0.000 0.204 285 Q C 0.171 176.069 176.000 -0.170 0.000 0.944 285 Q CA 0.280 56.022 55.803 -0.101 0.000 0.908 285 Q CB 0.412 29.105 28.738 -0.076 0.000 1.002 285 Q HN 0.359 nan 8.270 nan 0.000 0.493 286 G N -2.157 106.545 108.800 -0.162 0.000 2.356 286 G HA2 0.433 4.393 3.960 0.000 0.000 0.294 286 G HA3 0.433 4.393 3.960 0.000 0.000 0.294 286 G C -0.591 174.237 174.900 -0.121 0.000 1.423 286 G CA -0.250 44.705 45.100 -0.242 0.000 0.806 286 G HN 0.405 nan 8.290 nan 0.000 0.527 287 G N -1.489 107.278 108.800 -0.056 0.000 2.725 287 G HA2 0.528 4.488 3.960 0.000 0.000 0.220 287 G HA3 0.528 4.488 3.960 0.000 0.000 0.220 287 G C -0.338 174.656 174.900 0.157 0.000 1.357 287 G CA 0.483 45.582 45.100 -0.002 0.000 0.866 287 G HN 2.380 nan 8.290 nan 0.000 0.548 288 F N -3.239 116.763 119.950 0.087 0.000 2.741 288 F HA 0.743 5.270 4.527 0.000 0.000 0.313 288 F C -0.262 175.604 175.800 0.110 0.000 1.153 288 F CA -0.865 57.182 58.000 0.079 0.000 0.931 288 F CB 1.211 40.185 39.000 -0.042 0.000 1.335 288 F HN 1.341 nan 8.300 nan 0.000 0.460 289 V N 2.816 122.955 119.914 0.375 0.000 2.432 289 V HA 0.674 4.794 4.120 0.000 0.000 0.275 289 V C -1.204 175.175 176.094 0.475 0.000 1.043 289 V CA -0.511 61.955 62.300 0.277 0.000 0.925 289 V CB 1.099 33.033 31.823 0.185 0.000 0.985 289 V HN 0.842 nan 8.190 nan 0.000 0.466 290 L N 6.855 128.291 121.223 0.354 0.000 2.275 290 L HA 0.547 4.887 4.340 0.000 0.000 0.288 290 L C 0.451 177.510 176.870 0.315 0.000 1.046 290 L CA -0.148 54.929 54.840 0.395 0.000 0.805 290 L CB 1.179 43.383 42.059 0.242 0.000 1.193 290 L HN 0.894 nan 8.230 nan 0.000 0.426 291 R N 3.723 124.452 120.500 0.382 0.000 2.570 291 R HA 0.039 4.379 4.340 0.000 0.000 0.277 291 R C 0.578 177.004 176.300 0.210 0.000 1.039 291 R CA 1.063 57.351 56.100 0.313 0.000 1.065 291 R CB -0.087 30.479 30.300 0.443 0.000 0.964 291 R HN 0.889 nan 8.270 nan 0.000 0.428 292 N N 0.882 119.673 118.700 0.152 0.000 2.863 292 N HA -0.327 4.413 4.740 0.000 0.000 0.245 292 N C 0.239 175.798 175.510 0.081 0.000 1.001 292 N CA 0.675 53.782 53.050 0.095 0.000 0.901 292 N CB -0.653 37.881 38.487 0.078 0.000 1.124 292 N HN 0.704 nan 8.380 nan 0.000 0.582 293 A N 0.799 123.678 122.820 0.099 0.000 1.832 293 A HA -0.007 4.313 4.320 0.000 0.000 0.214 293 A C 1.909 179.530 177.584 0.062 0.000 1.242 293 A CA 1.105 53.187 52.037 0.076 0.000 0.603 293 A CB -0.124 18.926 19.000 0.084 0.000 0.902 293 A HN 0.238 nan 8.150 nan 0.000 0.455 294 E N -0.500 119.744 120.200 0.073 0.000 2.299 294 E HA 0.052 4.402 4.350 0.000 0.000 0.193 294 E C 0.014 176.655 176.600 0.068 0.000 0.998 294 E CA 0.532 56.969 56.400 0.062 0.000 0.851 294 E CB 0.201 29.942 29.700 0.068 0.000 0.795 294 E HN 0.438 nan 8.360 nan 0.000 0.492 295 Q N -0.094 119.758 119.800 0.087 0.000 2.389 295 Q HA 0.294 4.634 4.340 0.000 0.000 0.277 295 Q C -2.547 173.459 176.000 0.010 0.000 1.082 295 Q CA -2.114 53.735 55.803 0.077 0.000 0.810 295 Q CB 2.586 31.462 28.738 0.230 0.000 1.374 295 Q HN -0.080 nan 8.270 nan 0.000 0.422 296 P HA 0.073 nan 4.420 nan 0.000 0.252 296 P C -0.266 176.908 177.300 -0.211 0.000 1.727 296 P CA 0.018 63.043 63.100 -0.125 0.000 1.134 296 P CB 0.368 31.978 31.700 -0.150 0.000 1.876 297 D N 1.622 121.970 120.400 -0.087 0.000 2.123 297 D HA -0.171 4.469 4.640 0.000 0.000 0.196 297 D C 1.102 177.331 176.300 -0.119 0.000 0.992 297 D CA 1.380 55.341 54.000 -0.065 0.000 0.833 297 D CB -0.085 40.766 40.800 0.085 0.000 0.954 297 D HN 0.310 nan 8.370 nan 0.000 0.455 298 D N 0.696 121.053 120.400 -0.072 0.000 2.104 298 D HA -0.150 4.490 4.640 0.000 0.000 0.194 298 D C 1.962 178.194 176.300 -0.114 0.000 0.994 298 D CA 0.860 54.824 54.000 -0.060 0.000 0.830 298 D CB -0.154 40.636 40.800 -0.018 0.000 0.959 298 D HN 0.264 nan 8.370 nan 0.000 0.452 299 K N 0.613 120.916 120.400 -0.163 0.000 2.062 299 K HA -0.061 4.259 4.320 0.000 0.000 0.205 299 K C 1.222 177.645 176.600 -0.296 0.000 1.051 299 K CA 1.048 57.219 56.287 -0.193 0.000 0.941 299 K CB -0.031 32.363 32.500 -0.176 0.000 0.719 299 K HN 0.112 nan 8.250 nan 0.000 0.440 300 N N 0.605 118.992 118.700 -0.523 0.000 2.412 300 N HA -0.068 4.672 4.740 0.000 0.000 0.184 300 N C -0.672 174.479 175.510 -0.598 0.000 1.101 300 N CA 0.388 52.954 53.050 -0.806 0.000 0.881 300 N CB 0.272 37.692 38.487 -1.778 0.000 0.969 300 N HN 0.181 nan 8.380 nan 0.000 0.459 301 D N -0.327 119.866 120.400 -0.346 0.000 2.718 301 D HA -0.140 4.500 4.640 0.000 0.000 0.242 301 D C -1.072 175.288 176.300 0.099 0.000 1.123 301 D CA 0.418 54.362 54.000 -0.092 0.000 0.690 301 D CB -0.737 40.044 40.800 -0.033 0.000 1.059 301 D HN 0.242 nan 8.370 nan 0.000 0.429 302 W N -0.380 120.892 121.300 -0.047 0.000 2.390 302 W HA 0.703 5.363 4.660 -0.000 0.000 0.362 302 W C 0.497 176.964 176.519 -0.087 0.000 1.206 302 W CA -0.867 56.439 57.345 -0.064 0.000 1.355 302 W CB 0.280 29.698 29.460 -0.070 0.000 1.278 302 W HN -0.177 nan 8.180 nan 0.000 0.653 303 V N 1.320 121.297 119.914 0.104 0.000 2.815 303 V HA 0.526 4.646 4.120 0.000 0.000 0.314 303 V C -0.423 175.588 176.094 -0.137 0.000 1.064 303 V CA -1.143 61.104 62.300 -0.088 0.000 0.952 303 V CB 1.890 33.616 31.823 -0.162 0.000 1.020 303 V HN 0.228 nan 8.190 nan 0.000 0.439 304 V N 2.428 122.238 119.914 -0.174 0.000 2.513 304 V HA 0.550 4.670 4.120 0.000 0.000 0.299 304 V C 0.856 176.833 176.094 -0.195 0.000 1.035 304 V CA 0.134 62.398 62.300 -0.060 0.000 0.889 304 V CB 1.835 33.733 31.823 0.125 0.000 0.988 304 V HN 1.036 nan 8.190 nan 0.000 0.440 305 A N 3.921 126.652 122.820 -0.149 0.000 2.259 305 A HA 0.163 4.483 4.320 0.000 0.000 0.208 305 A C 1.063 178.877 177.584 0.382 0.000 1.201 305 A CA 1.048 53.013 52.037 -0.121 0.000 0.824 305 A CB -0.926 18.037 19.000 -0.061 0.000 0.838 305 A HN 1.211 nan 8.150 nan 0.000 0.485 306 H N -0.245 118.997 119.070 0.287 0.000 1.452 306 H HA -0.259 4.297 4.556 0.000 0.000 0.090 306 H C 0.545 176.130 175.328 0.429 0.000 0.625 306 H CA 1.642 57.939 56.048 0.415 0.000 1.901 306 H CB -1.072 28.958 29.762 0.447 0.000 2.257 306 H HN 0.605 nan 8.280 nan 0.000 0.961 307 D N 2.407 122.932 120.400 0.208 0.000 2.350 307 D HA 0.106 4.746 4.640 0.000 0.000 0.213 307 D C 0.735 177.191 176.300 0.259 0.000 1.031 307 D CA 0.115 54.272 54.000 0.262 0.000 0.861 307 D CB -0.064 40.949 40.800 0.355 0.000 0.926 307 D HN 0.261 nan 8.370 nan 0.000 0.520 308 L N 2.375 123.771 121.223 0.287 0.000 2.455 308 L HA 0.077 4.417 4.340 0.000 0.000 0.272 308 L C 0.887 177.869 176.870 0.188 0.000 1.174 308 L CA -0.688 54.294 54.840 0.236 0.000 0.869 308 L CB 0.168 42.428 42.059 0.334 0.000 1.130 308 L HN 0.018 nan 8.230 nan 0.000 0.474 309 N N 4.488 123.270 118.700 0.136 0.000 2.317 309 N HA 0.159 4.899 4.740 0.000 0.000 0.245 309 N C -2.152 173.438 175.510 0.132 0.000 1.294 309 N CA -1.524 51.593 53.050 0.111 0.000 0.924 309 N CB -0.035 38.502 38.487 0.083 0.000 1.186 309 N HN 0.157 nan 8.380 nan 0.000 0.495 310 P HA -0.185 nan 4.420 nan 0.000 0.215 310 P C 1.053 178.429 177.300 0.128 0.000 1.157 310 P CA 1.639 64.807 63.100 0.114 0.000 0.868 310 P CB -0.054 31.708 31.700 0.103 0.000 0.788 311 E N 0.213 120.485 120.200 0.120 0.000 2.204 311 E HA -0.178 4.172 4.350 0.000 0.000 0.194 311 E C 1.546 178.248 176.600 0.170 0.000 0.989 311 E CA 1.216 57.689 56.400 0.123 0.000 0.824 311 E CB -0.791 28.969 29.700 0.100 0.000 0.756 311 E HN 0.196 nan 8.360 nan 0.000 0.477 312 K N 1.032 121.545 120.400 0.188 0.000 2.044 312 K HA 0.137 4.457 4.320 0.000 0.000 0.204 312 K C 2.276 179.098 176.600 0.371 0.000 1.049 312 K CA 1.194 57.641 56.287 0.266 0.000 0.945 312 K CB -0.558 32.015 32.500 0.120 0.000 0.724 312 K HN 0.213 nan 8.250 nan 0.000 0.440 313 A N 1.838 124.866 122.820 0.345 0.000 1.940 313 A HA -0.220 4.100 4.320 0.000 0.000 0.219 313 A C 2.280 180.092 177.584 0.380 0.000 1.176 313 A CA 1.901 54.225 52.037 0.480 0.000 0.631 313 A CB -0.496 18.708 19.000 0.341 0.000 0.814 313 A HN 0.330 nan 8.150 nan 0.000 0.446 314 R N -0.293 120.352 120.500 0.241 0.000 2.073 314 R HA -0.125 4.215 4.340 0.000 0.000 0.234 314 R C 1.873 178.260 176.300 0.145 0.000 1.134 314 R CA 1.862 58.062 56.100 0.166 0.000 0.952 314 R CB -0.345 30.023 30.300 0.114 0.000 0.850 314 R HN 0.442 nan 8.270 nan 0.000 0.433 315 I N 1.176 121.849 120.570 0.172 0.000 2.163 315 I HA -0.264 3.906 4.170 0.000 0.000 0.243 315 I C 2.417 178.525 176.117 -0.016 0.000 1.085 315 I CA 1.012 62.385 61.300 0.122 0.000 1.347 315 I CB -1.094 37.041 38.000 0.224 0.000 1.044 315 I HN 0.329 nan 8.210 nan 0.000 0.408 316 L N 0.341 121.552 121.223 -0.019 0.000 2.083 316 L HA -0.108 4.232 4.340 0.000 0.000 0.209 316 L C 2.357 179.055 176.870 -0.287 0.000 1.083 316 L CA 1.473 56.129 54.840 -0.308 0.000 0.752 316 L CB -0.519 41.319 42.059 -0.368 0.000 0.899 316 L HN -0.051 nan 8.230 nan 0.000 0.433 317 V N -0.344 119.580 119.914 0.017 0.000 2.591 317 V HA -0.189 3.931 4.120 0.000 0.000 0.249 317 V C 2.346 178.423 176.094 -0.028 0.000 1.053 317 V CA 1.668 64.013 62.300 0.075 0.000 1.068 317 V CB -0.247 31.770 31.823 0.324 0.000 0.689 317 V HN 0.576 nan 8.190 nan 0.000 0.462 318 E N -0.209 119.973 120.200 -0.029 0.000 2.085 318 E HA -0.269 4.081 4.350 0.000 0.000 0.194 318 E C 2.124 178.667 176.600 -0.094 0.000 0.994 318 E CA 1.483 57.862 56.400 -0.036 0.000 0.801 318 E CB -0.165 29.528 29.700 -0.011 0.000 0.743 318 E HN 0.483 nan 8.360 nan 0.000 0.453 319 L N 0.508 121.616 121.223 -0.192 0.000 2.109 319 L HA -0.071 4.269 4.340 0.000 0.000 0.207 319 L C 2.373 178.884 176.870 -0.598 0.000 1.086 319 L CA 1.014 55.624 54.840 -0.383 0.000 0.760 319 L CB -0.165 41.562 42.059 -0.552 0.000 0.910 319 L HN 0.090 nan 8.230 nan 0.000 0.437 320 A N -0.656 121.814 122.820 -0.582 0.000 1.898 320 A HA -0.227 4.093 4.320 0.000 0.000 0.216 320 A C 2.189 179.701 177.584 -0.120 0.000 1.181 320 A CA 1.776 53.561 52.037 -0.420 0.000 0.620 320 A CB -0.514 18.335 19.000 -0.251 0.000 0.819 320 A HN 0.442 nan 8.150 nan 0.000 0.442 321 M N -0.668 118.883 119.600 -0.081 0.000 2.632 321 M HA -0.042 4.438 4.480 0.000 0.000 0.256 321 M C 1.639 177.934 176.300 -0.009 0.000 1.080 321 M CA 0.448 55.738 55.300 -0.017 0.000 1.084 321 M CB -0.080 32.520 32.600 0.001 0.000 1.439 321 M HN 0.226 nan 8.290 nan 0.000 0.509 322 V N 0.013 119.909 119.914 -0.030 0.000 3.041 322 V HA -0.153 3.967 4.120 0.000 0.000 0.260 322 V C 2.058 178.175 176.094 0.037 0.000 1.105 322 V CA 1.390 63.690 62.300 0.001 0.000 1.125 322 V CB -0.286 31.525 31.823 -0.020 0.000 0.730 322 V HN 0.364 nan 8.190 nan 0.000 0.479 323 K N -1.538 118.899 120.400 0.063 0.000 2.462 323 K HA 0.271 4.591 4.320 0.000 0.000 0.201 323 K C 0.732 177.372 176.600 0.067 0.000 1.268 323 K CA 0.485 56.824 56.287 0.086 0.000 0.933 323 K CB 1.215 33.811 32.500 0.160 0.000 1.162 323 K HN 0.413 nan 8.250 nan 0.000 0.527 324 T N -0.237 114.354 114.554 0.061 0.000 2.843 324 T HA 0.330 4.680 4.350 0.000 0.000 0.302 324 T C -0.883 173.843 174.700 0.043 0.000 1.232 324 T CA -0.370 61.761 62.100 0.052 0.000 1.009 324 T CB 1.505 70.411 68.868 0.063 0.000 1.254 324 T HN -0.123 nan 8.240 nan 0.000 0.504 325 Q N 1.018 120.842 119.800 0.040 0.000 2.103 325 Q HA 0.204 4.544 4.340 0.000 0.000 0.219 325 Q C -0.732 175.292 176.000 0.040 0.000 0.784 325 Q CA -0.238 55.589 55.803 0.039 0.000 1.014 325 Q CB 0.605 29.363 28.738 0.033 0.000 1.183 325 Q HN 0.738 nan 8.270 nan 0.000 0.469 326 D N 1.348 121.772 120.400 0.040 0.000 2.343 326 D HA 0.037 4.677 4.640 0.000 0.000 0.255 326 D C 1.281 177.604 176.300 0.039 0.000 1.187 326 D CA 0.245 54.266 54.000 0.036 0.000 0.875 326 D CB 1.057 41.877 40.800 0.033 0.000 1.136 326 D HN 0.045 nan 8.370 nan 0.000 0.469 327 S N 3.938 119.660 115.700 0.036 0.000 2.481 327 S HA -0.116 4.354 4.470 0.000 0.000 0.231 327 S C 1.551 176.158 174.600 0.012 0.000 0.996 327 S CA 0.392 58.612 58.200 0.033 0.000 0.942 327 S CB -0.064 63.162 63.200 0.043 0.000 0.768 327 S HN 0.383 nan 8.310 nan 0.000 0.520 328 K N 1.211 121.619 120.400 0.014 0.000 2.062 328 K HA 0.081 4.401 4.320 0.000 0.000 0.205 328 K C 2.124 178.730 176.600 0.010 0.000 1.051 328 K CA 1.010 57.301 56.287 0.006 0.000 0.941 328 K CB -0.313 32.200 32.500 0.021 0.000 0.719 328 K HN 0.481 nan 8.250 nan 0.000 0.440 329 E N 0.835 121.054 120.200 0.031 0.000 2.072 329 E HA -0.105 4.245 4.350 0.000 0.000 0.190 329 E C 2.115 178.753 176.600 0.064 0.000 0.982 329 E CA 0.470 56.901 56.400 0.050 0.000 0.803 329 E CB -0.149 29.584 29.700 0.055 0.000 0.755 329 E HN 0.051 nan 8.360 nan 0.000 0.453 330 L N 1.334 122.600 121.223 0.072 0.000 2.079 330 L HA -0.225 4.115 4.340 0.000 0.000 0.210 330 L C 2.491 179.459 176.870 0.164 0.000 1.081 330 L CA 1.607 56.528 54.840 0.134 0.000 0.752 330 L CB -0.444 41.692 42.059 0.129 0.000 0.896 330 L HN 0.062 nan 8.230 nan 0.000 0.433 331 Q N -0.717 119.072 119.800 -0.019 0.000 2.079 331 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 331 Q C 2.405 178.189 176.000 -0.359 0.000 0.974 331 Q CA 1.468 57.091 55.803 -0.299 0.000 0.840 331 Q CB -0.311 28.133 28.738 -0.490 0.000 0.898 331 Q HN 0.264 nan 8.270 nan 0.000 0.430 332 R N 0.223 120.670 120.500 -0.088 0.000 2.075 332 R HA -0.084 4.256 4.340 0.000 0.000 0.232 332 R C 2.145 178.545 176.300 0.166 0.000 1.126 332 R CA 1.472 57.637 56.100 0.109 0.000 0.963 332 R CB -0.594 29.782 30.300 0.127 0.000 0.858 332 R HN 0.451 nan 8.270 nan 0.000 0.435 333 I N 0.398 121.059 120.570 0.151 0.000 2.208 333 I HA -0.294 3.876 4.170 0.000 0.000 0.245 333 I C 2.046 178.246 176.117 0.138 0.000 1.097 333 I CA 1.427 62.844 61.300 0.195 0.000 1.363 333 I CB -0.323 37.722 38.000 0.073 0.000 1.051 333 I HN 0.062 nan 8.210 nan 0.000 0.413 334 F N -0.453 119.537 119.950 0.067 0.000 2.293 334 F HA -0.188 4.339 4.527 0.000 0.000 0.300 334 F C 1.823 177.708 175.800 0.141 0.000 1.086 334 F CA 1.167 59.204 58.000 0.063 0.000 1.375 334 F CB -0.227 38.719 39.000 -0.089 0.000 1.045 334 F HN 0.164 nan 8.300 nan 0.000 0.516 335 W N -0.009 121.382 121.300 0.152 0.000 3.139 335 W HA 0.106 4.766 4.660 0.000 0.000 0.260 335 W C 1.402 177.898 176.519 -0.037 0.000 1.312 335 W CA 0.326 57.625 57.345 -0.076 0.000 1.606 335 W CB -0.763 28.607 29.460 -0.150 0.000 1.118 335 W HN 0.189 nan 8.180 nan 0.000 0.675 336 E N -2.466 117.890 120.200 0.260 0.000 2.485 336 E HA 0.053 4.403 4.350 0.000 0.000 0.213 336 E C -0.213 176.373 176.600 -0.024 0.000 0.923 336 E CA 0.218 56.661 56.400 0.072 0.000 1.054 336 E CB 0.555 30.235 29.700 -0.034 0.000 1.077 336 E HN 0.004 nan 8.360 nan 0.000 0.509 337 Y N 0.000 120.382 120.300 0.136 0.000 2.660 337 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 337 Y CA 0.000 58.209 58.100 0.181 0.000 1.940 337 Y CB 0.000 38.542 38.460 0.137 0.000 1.050 337 Y HN 0.000 nan 8.280 nan 0.000 0.758