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 1q52_1_G DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.547 175.510 0.061 0.000 1.280 18 N CA 0.000 53.197 53.050 0.244 0.000 0.885 18 N CB 0.000 38.693 38.487 0.343 0.000 1.341 19 P HA 0.047 nan 4.420 nan 0.000 0.221 19 P C 0.299 177.655 177.300 0.093 0.000 1.150 19 P CA 0.582 63.608 63.100 -0.123 0.000 0.800 19 P CB 0.048 31.575 31.700 -0.289 0.000 0.787 20 F N 1.719 121.685 119.950 0.026 0.000 2.467 20 F HA 0.262 4.790 4.527 0.001 0.000 0.362 20 F C 0.156 176.021 175.800 0.107 0.000 1.090 20 F CA -1.116 56.926 58.000 0.070 0.000 1.202 20 F CB 0.136 39.159 39.000 0.038 0.000 1.113 20 F HN -0.265 nan 8.300 nan 0.000 0.541 21 D N 5.351 125.461 120.400 -0.484 0.000 2.454 21 D HA 0.357 4.997 4.640 0.001 0.000 0.225 21 D C 0.794 176.637 176.300 -0.762 0.000 1.081 21 D CA 0.000 53.733 54.000 -0.445 0.000 0.864 21 D CB 1.397 42.078 40.800 -0.198 0.000 1.040 21 D HN 0.669 nan 8.370 nan 0.000 0.517 22 A N 4.633 126.990 122.820 -0.772 0.000 1.986 22 A HA -0.224 4.097 4.320 0.001 0.000 0.220 22 A C 1.870 179.328 177.584 -0.210 0.000 1.171 22 A CA 1.355 53.119 52.037 -0.456 0.000 0.640 22 A CB -0.286 18.667 19.000 -0.078 0.000 0.811 22 A HN 0.614 nan 8.150 nan 0.000 0.451 23 K N -0.499 119.771 120.400 -0.216 0.000 2.362 23 K HA 0.056 4.377 4.320 0.001 0.000 0.200 23 K C 1.893 178.324 176.600 -0.282 0.000 1.046 23 K CA 0.797 56.976 56.287 -0.180 0.000 0.952 23 K CB -0.194 32.218 32.500 -0.147 0.000 0.753 23 K HN 0.462 nan 8.250 nan 0.000 0.466 24 A N 0.218 122.786 122.820 -0.420 0.000 2.169 24 A HA 0.000 4.321 4.320 0.001 0.000 0.212 24 A C -0.095 176.878 177.584 -1.019 0.000 1.153 24 A CA 0.225 51.789 52.037 -0.787 0.000 0.756 24 A CB -0.100 18.382 19.000 -0.863 0.000 0.813 24 A HN 0.245 nan 8.150 nan 0.000 0.471 25 W N -1.180 119.994 121.300 -0.210 0.000 2.882 25 W HA 0.720 5.380 4.660 0.001 0.000 0.345 25 W C -0.001 176.531 176.519 0.021 0.000 1.125 25 W CA -0.829 56.476 57.345 -0.067 0.000 1.167 25 W CB 1.174 30.610 29.460 -0.040 0.000 1.431 25 W HN -0.209 nan 8.180 nan 0.000 0.543 26 R N 1.496 122.231 120.500 0.392 0.000 2.686 26 R HA 0.494 4.835 4.340 0.001 0.000 0.283 26 R C -0.944 175.535 176.300 0.299 0.000 0.978 26 R CA -1.342 54.928 56.100 0.283 0.000 0.897 26 R CB 1.666 32.039 30.300 0.121 0.000 1.192 26 R HN 0.536 nan 8.270 nan 0.000 0.457 27 L N 1.605 122.937 121.223 0.182 0.000 2.485 27 L HA 0.133 4.474 4.340 0.001 0.000 0.275 27 L C 0.327 177.135 176.870 -0.105 0.000 1.207 27 L CA -0.190 54.607 54.840 -0.073 0.000 0.855 27 L CB 0.398 42.417 42.059 -0.067 0.000 1.114 27 L HN 0.148 nan 8.230 nan 0.000 0.485 28 V N 2.327 122.076 119.914 -0.275 0.000 2.530 28 V HA 0.048 4.169 4.120 0.001 0.000 0.282 28 V C 0.035 176.123 176.094 -0.010 0.000 1.048 28 V CA -0.698 61.442 62.300 -0.266 0.000 0.997 28 V CB 1.038 32.358 31.823 -0.839 0.000 0.987 28 V HN 0.615 nan 8.190 nan 0.000 0.477 29 D N 3.497 123.923 120.400 0.043 0.000 2.424 29 D HA 0.405 5.046 4.640 0.001 0.000 0.244 29 D C 1.101 177.454 176.300 0.088 0.000 1.134 29 D CA 1.418 55.458 54.000 0.067 0.000 0.881 29 D CB 1.310 42.139 40.800 0.049 0.000 1.191 29 D HN 0.929 nan 8.370 nan 0.000 0.445 30 G N 1.110 109.894 108.800 -0.028 0.000 2.231 30 G HA2 -0.247 3.713 3.960 0.001 0.000 0.206 30 G HA3 -0.247 3.713 3.960 0.001 0.000 0.206 30 G C 0.393 174.988 174.900 -0.508 0.000 0.996 30 G CA -0.527 44.396 45.100 -0.295 0.000 0.645 30 G HN 0.386 nan 8.290 nan 0.000 0.498 31 F N 2.114 122.029 119.950 -0.058 0.000 2.855 31 F HA 0.330 4.858 4.527 0.001 0.000 0.317 31 F C 1.240 177.020 175.800 -0.033 0.000 1.169 31 F CA -0.121 57.856 58.000 -0.038 0.000 1.299 31 F CB 0.543 39.535 39.000 -0.014 0.000 0.962 31 F HN 0.068 nan 8.300 nan 0.000 0.506 32 D N -0.215 120.213 120.400 0.047 0.000 2.264 32 D HA -0.191 4.449 4.640 0.001 0.000 0.208 32 D C 1.725 178.048 176.300 0.039 0.000 0.966 32 D CA 1.247 55.269 54.000 0.037 0.000 0.864 32 D CB -0.130 40.677 40.800 0.013 0.000 0.933 32 D HN 0.369 nan 8.370 nan 0.000 0.499 33 D N 0.808 121.231 120.400 0.037 0.000 2.355 33 D HA -0.096 4.544 4.640 0.001 0.000 0.218 33 D C 0.597 176.949 176.300 0.087 0.000 1.004 33 D CA -0.023 54.005 54.000 0.048 0.000 0.880 33 D CB -0.143 40.676 40.800 0.032 0.000 0.911 33 D HN 0.247 nan 8.370 nan 0.000 0.528 34 L N 1.738 123.023 121.223 0.102 0.000 2.513 34 L HA 0.022 4.362 4.340 0.001 0.000 0.272 34 L C 1.836 178.757 176.870 0.084 0.000 1.187 34 L CA 0.397 55.297 54.840 0.100 0.000 0.895 34 L CB 0.883 42.991 42.059 0.082 0.000 1.147 34 L HN 0.104 nan 8.230 nan 0.000 0.483 35 T N -3.326 111.301 114.554 0.122 0.000 2.999 35 T HA 0.082 4.433 4.350 0.001 0.000 0.247 35 T C 0.844 175.593 174.700 0.081 0.000 1.012 35 T CA -0.013 62.153 62.100 0.110 0.000 1.048 35 T CB 0.281 69.242 68.868 0.155 0.000 1.020 35 T HN 0.469 nan 8.240 nan 0.000 0.478 36 D N 0.407 120.845 120.400 0.064 0.000 2.441 36 D HA 0.364 5.005 4.640 0.001 0.000 0.210 36 D C -0.109 176.191 176.300 0.000 0.000 1.102 36 D CA -0.006 54.027 54.000 0.054 0.000 0.840 36 D CB 0.767 41.610 40.800 0.071 0.000 0.990 36 D HN 0.351 nan 8.370 nan 0.000 0.505 37 I N 0.688 121.218 120.570 -0.067 0.000 2.769 37 I HA 0.256 4.427 4.170 0.001 0.000 0.298 37 I C 0.116 176.159 176.117 -0.122 0.000 1.128 37 I CA -0.708 60.500 61.300 -0.154 0.000 1.031 37 I CB 1.885 39.736 38.000 -0.247 0.000 1.235 37 I HN -0.216 nan 8.210 nan 0.000 0.423 38 T N 1.481 115.949 114.554 -0.143 0.000 2.918 38 T HA 0.666 5.016 4.350 0.001 0.000 0.286 38 T C -1.214 173.409 174.700 -0.127 0.000 1.026 38 T CA -0.680 61.341 62.100 -0.131 0.000 1.031 38 T CB 2.370 71.187 68.868 -0.085 0.000 1.046 38 T HN 0.406 nan 8.240 nan 0.000 0.479 39 Y N 1.604 121.653 120.300 -0.418 0.000 2.332 39 Y HA 0.529 5.080 4.550 0.001 0.000 0.325 39 Y C -1.507 174.096 175.900 -0.495 0.000 1.054 39 Y CA -1.494 56.349 58.100 -0.427 0.000 1.119 39 Y CB 0.935 39.061 38.460 -0.556 0.000 1.168 39 Y HN 0.980 nan 8.280 nan 0.000 0.439 40 H N 2.938 121.914 119.070 -0.156 0.000 2.747 40 H HA 0.745 5.301 4.556 0.001 0.000 0.371 40 H C -1.010 174.343 175.328 0.042 0.000 1.161 40 H CA -1.040 54.957 56.048 -0.085 0.000 1.167 40 H CB 1.738 31.513 29.762 0.022 0.000 1.732 40 H HN 0.486 nan 8.280 nan 0.000 0.544 41 R N 0.841 121.526 120.500 0.308 0.000 2.637 41 R HA 0.255 4.596 4.340 0.001 0.000 0.291 41 R C -0.935 175.657 176.300 0.486 0.000 0.963 41 R CA -0.632 55.681 56.100 0.354 0.000 0.901 41 R CB 0.547 30.908 30.300 0.101 0.000 1.160 41 R HN 0.763 nan 8.270 nan 0.000 0.457 42 H N 3.298 122.514 119.070 0.244 0.000 2.771 42 H HA 0.021 4.577 4.556 0.001 0.000 0.364 42 H C 1.048 176.296 175.328 -0.134 0.000 1.133 42 H CA 0.914 56.816 56.048 -0.244 0.000 1.423 42 H CB 1.321 30.854 29.762 -0.382 0.000 1.425 42 H HN 0.556 nan 8.280 nan 0.000 0.606 43 V N 1.058 120.532 119.914 -0.734 0.000 2.594 43 V HA -0.139 3.982 4.120 0.001 0.000 0.253 43 V C 0.726 176.712 176.094 -0.181 0.000 1.069 43 V CA 2.016 64.084 62.300 -0.385 0.000 1.082 43 V CB -0.043 31.532 31.823 -0.414 0.000 0.680 43 V HN 0.677 nan 8.190 nan 0.000 0.469 44 D N -1.254 119.121 120.400 -0.042 0.000 2.526 44 D HA 0.149 4.789 4.640 0.001 0.000 0.293 44 D C 0.093 176.484 176.300 0.152 0.000 1.081 44 D CA 0.261 54.313 54.000 0.086 0.000 0.924 44 D CB 0.137 40.977 40.800 0.067 0.000 1.498 44 D HN 0.463 nan 8.370 nan 0.000 0.497 45 D N 1.011 121.590 120.400 0.298 0.000 2.313 45 D HA 0.349 4.989 4.640 0.001 0.000 0.247 45 D C 0.311 176.643 176.300 0.054 0.000 1.094 45 D CA -0.219 53.797 54.000 0.025 0.000 0.925 45 D CB 1.107 41.742 40.800 -0.275 0.000 1.188 45 D HN -0.068 nan 8.370 nan 0.000 0.430 46 A N 1.601 124.438 122.820 0.030 0.000 3.046 46 A HA 0.309 4.629 4.320 0.001 0.000 0.259 46 A C -0.011 177.619 177.584 0.077 0.000 1.843 46 A CA 0.141 52.211 52.037 0.055 0.000 1.451 46 A CB -0.725 18.297 19.000 0.035 0.000 1.025 46 A HN 0.344 nan 8.150 nan 0.000 0.625 47 T N 0.010 114.640 114.554 0.127 0.000 2.952 47 T HA 0.527 4.878 4.350 0.001 0.000 0.305 47 T C -0.264 174.655 174.700 0.366 0.000 1.064 47 T CA -0.267 61.947 62.100 0.189 0.000 1.008 47 T CB 1.694 70.631 68.868 0.116 0.000 1.078 47 T HN 0.779 nan 8.240 nan 0.000 0.459 48 V N 0.915 121.036 119.914 0.345 0.000 3.019 48 V HA 0.845 4.966 4.120 0.001 0.000 0.317 48 V C -0.449 175.791 176.094 0.243 0.000 1.094 48 V CA -1.316 61.211 62.300 0.378 0.000 1.000 48 V CB 1.968 33.995 31.823 0.340 0.000 1.060 48 V HN 0.886 nan 8.190 nan 0.000 0.443 49 R N 1.495 121.993 120.500 -0.003 0.000 2.476 49 R HA 0.759 5.099 4.340 0.001 0.000 0.305 49 R C -2.092 174.150 176.300 -0.096 0.000 0.965 49 R CA -0.447 55.488 56.100 -0.274 0.000 0.867 49 R CB 2.019 31.662 30.300 -1.094 0.000 1.176 49 R HN 0.747 nan 8.270 nan 0.000 0.447 50 V N 3.501 123.356 119.914 -0.099 0.000 2.409 50 V HA 0.786 4.907 4.120 0.001 0.000 0.291 50 V C -0.515 175.460 176.094 -0.198 0.000 1.020 50 V CA -0.593 61.606 62.300 -0.169 0.000 0.848 50 V CB 1.426 33.098 31.823 -0.252 0.000 0.990 50 V HN 0.923 nan 8.190 nan 0.000 0.430 51 A N 4.274 126.952 122.820 -0.237 0.000 2.455 51 A HA 0.849 5.169 4.320 0.001 0.000 0.300 51 A C -0.913 176.514 177.584 -0.262 0.000 1.040 51 A CA -0.564 51.362 52.037 -0.185 0.000 0.697 51 A CB 0.928 19.861 19.000 -0.112 0.000 1.265 51 A HN 0.573 nan 8.150 nan 0.000 0.407 52 F N 1.380 121.296 119.950 -0.056 0.000 2.563 52 F HA 0.188 4.716 4.527 0.001 0.000 0.363 52 F C 1.298 177.058 175.800 -0.066 0.000 1.123 52 F CA 1.070 59.022 58.000 -0.080 0.000 1.307 52 F CB 0.718 39.643 39.000 -0.125 0.000 1.115 52 F HN 0.699 nan 8.300 nan 0.000 0.592 53 N N 2.097 120.867 118.700 0.117 0.000 2.610 53 N HA 0.239 4.979 4.740 0.001 0.000 0.307 53 N C -0.877 174.657 175.510 0.040 0.000 1.813 53 N CA -0.296 52.777 53.050 0.037 0.000 0.901 53 N CB 0.206 38.686 38.487 -0.011 0.000 1.354 53 N HN 0.469 nan 8.380 nan 0.000 0.491 54 R N 0.406 120.938 120.500 0.053 0.000 2.795 54 R HA 0.266 4.606 4.340 0.001 0.000 0.320 54 R C -1.877 174.408 176.300 -0.026 0.000 1.223 54 R CA -1.194 54.914 56.100 0.014 0.000 1.305 54 R CB 1.001 31.316 30.300 0.025 0.000 1.318 54 R HN 0.223 nan 8.270 nan 0.000 0.636 55 P HA -0.223 nan 4.420 nan 0.000 0.220 55 P C 0.979 178.225 177.300 -0.091 0.000 1.148 55 P CA 1.256 64.312 63.100 -0.073 0.000 0.803 55 P CB 0.351 31.985 31.700 -0.109 0.000 0.782 56 E N 0.532 120.686 120.200 -0.077 0.000 2.265 56 E HA -0.078 4.273 4.350 0.001 0.000 0.196 56 E C 0.956 177.508 176.600 -0.080 0.000 0.996 56 E CA 0.966 57.319 56.400 -0.078 0.000 0.832 56 E CB -0.869 28.794 29.700 -0.062 0.000 0.756 56 E HN 0.136 nan 8.360 nan 0.000 0.491 57 V N 1.920 121.785 119.914 -0.081 0.000 2.887 57 V HA 0.225 4.346 4.120 0.001 0.000 0.370 57 V C 0.205 176.221 176.094 -0.130 0.000 1.322 57 V CA -0.338 61.902 62.300 -0.101 0.000 1.267 57 V CB -0.868 30.900 31.823 -0.091 0.000 1.344 57 V HN 0.199 nan 8.190 nan 0.000 0.573 58 R N 1.417 121.847 120.500 -0.116 0.000 3.627 58 R HA -0.210 4.131 4.340 0.001 0.000 0.281 58 R C 0.453 176.662 176.300 -0.152 0.000 1.140 58 R CA 0.634 56.665 56.100 -0.115 0.000 0.761 58 R CB -1.557 28.643 30.300 -0.165 0.000 1.181 58 R HN 0.630 nan 8.270 nan 0.000 0.472 59 N N -2.212 116.405 118.700 -0.138 0.000 2.708 59 N HA -0.201 4.540 4.740 0.001 0.000 0.249 59 N C 0.028 175.315 175.510 -0.371 0.000 1.097 59 N CA 1.414 54.351 53.050 -0.188 0.000 0.710 59 N CB -0.863 37.523 38.487 -0.169 0.000 1.032 59 N HN 0.627 nan 8.380 nan 0.000 0.551 60 A N 0.251 122.891 122.820 -0.300 0.000 2.498 60 A HA 0.406 4.727 4.320 0.001 0.000 0.239 60 A C 0.451 177.883 177.584 -0.252 0.000 1.068 60 A CA -0.150 51.653 52.037 -0.390 0.000 0.766 60 A CB -0.054 18.753 19.000 -0.321 0.000 1.003 60 A HN 0.308 nan 8.150 nan 0.000 0.497 61 F N 0.915 120.742 119.950 -0.206 0.000 2.404 61 F HA 0.708 5.236 4.527 0.001 0.000 0.339 61 F C 0.534 176.316 175.800 -0.030 0.000 1.105 61 F CA -1.173 56.784 58.000 -0.072 0.000 1.087 61 F CB 0.916 39.911 39.000 -0.008 0.000 1.143 61 F HN 0.761 nan 8.300 nan 0.000 0.491 62 R N 2.512 123.152 120.500 0.234 0.000 2.700 62 R HA 0.599 4.940 4.340 0.001 0.000 0.253 62 R C -2.482 173.949 176.300 0.219 0.000 1.091 62 R CA -1.776 54.432 56.100 0.180 0.000 1.104 62 R CB 0.272 30.640 30.300 0.113 0.000 1.202 62 R HN 0.278 nan 8.270 nan 0.000 0.532 63 P HA -0.226 nan 4.420 nan 0.000 0.216 63 P C 0.891 178.288 177.300 0.162 0.000 1.153 63 P CA 1.601 64.802 63.100 0.169 0.000 0.858 63 P CB -0.116 31.670 31.700 0.143 0.000 0.789 64 H N -0.816 118.305 119.070 0.085 0.000 2.387 64 H HA -0.090 4.466 4.556 0.001 0.000 0.299 64 H C 1.542 176.906 175.328 0.061 0.000 1.090 64 H CA 2.250 58.339 56.048 0.067 0.000 1.332 64 H CB -0.854 28.939 29.762 0.052 0.000 1.386 64 H HN -0.028 nan 8.280 nan 0.000 0.516 65 T N -0.158 114.389 114.554 -0.012 0.000 2.684 65 T HA -0.150 4.201 4.350 0.001 0.000 0.267 65 T C 2.268 176.898 174.700 -0.117 0.000 1.036 65 T CA 1.612 63.684 62.100 -0.048 0.000 1.148 65 T CB -0.619 68.356 68.868 0.180 0.000 0.863 65 T HN 0.173 nan 8.240 nan 0.000 0.436 66 V N 2.331 122.182 119.914 -0.105 0.000 2.332 66 V HA -0.197 3.923 4.120 0.001 0.000 0.248 66 V C 2.396 178.274 176.094 -0.359 0.000 1.055 66 V CA 1.771 63.896 62.300 -0.292 0.000 1.038 66 V CB -0.682 30.938 31.823 -0.338 0.000 0.651 66 V HN 0.417 nan 8.190 nan 0.000 0.450 67 D N -0.015 120.271 120.400 -0.190 0.000 2.104 67 D HA -0.177 4.463 4.640 0.001 0.000 0.194 67 D C 2.237 178.490 176.300 -0.078 0.000 0.994 67 D CA 1.467 55.437 54.000 -0.051 0.000 0.830 67 D CB -0.192 40.649 40.800 0.069 0.000 0.959 67 D HN 0.568 nan 8.370 nan 0.000 0.452 68 E N -0.073 120.005 120.200 -0.204 0.000 2.072 68 E HA -0.140 4.211 4.350 0.001 0.000 0.191 68 E C 2.114 178.605 176.600 -0.182 0.000 0.985 68 E CA 0.212 56.505 56.400 -0.179 0.000 0.801 68 E CB -0.081 29.454 29.700 -0.276 0.000 0.750 68 E HN 0.082 nan 8.360 nan 0.000 0.452 69 L N 0.440 121.519 121.223 -0.241 0.000 2.012 69 L HA -0.218 4.123 4.340 0.001 0.000 0.210 69 L C 2.196 178.914 176.870 -0.254 0.000 1.073 69 L CA 1.737 56.393 54.840 -0.307 0.000 0.748 69 L CB -0.723 41.132 42.059 -0.341 0.000 0.891 69 L HN 0.143 nan 8.230 nan 0.000 0.431 70 Y N 0.214 120.343 120.300 -0.286 0.000 2.128 70 Y HA -0.294 4.256 4.550 0.001 0.000 0.284 70 Y C 2.772 178.603 175.900 -0.115 0.000 1.154 70 Y CA 2.080 60.058 58.100 -0.203 0.000 1.149 70 Y CB -0.118 38.223 38.460 -0.199 0.000 0.976 70 Y HN 0.125 nan 8.280 nan 0.000 0.505 71 R N -0.880 119.689 120.500 0.116 0.000 2.096 71 R HA -0.146 4.194 4.340 0.001 0.000 0.235 71 R C 2.169 178.487 176.300 0.031 0.000 1.127 71 R CA 1.524 57.713 56.100 0.148 0.000 0.968 71 R CB -0.556 29.864 30.300 0.201 0.000 0.861 71 R HN 0.282 nan 8.270 nan 0.000 0.440 72 V N 1.254 121.040 119.914 -0.212 0.000 2.323 72 V HA -0.193 3.928 4.120 0.001 0.000 0.244 72 V C 2.265 177.991 176.094 -0.614 0.000 1.041 72 V CA 1.482 63.386 62.300 -0.659 0.000 1.025 72 V CB -0.287 31.004 31.823 -0.886 0.000 0.656 72 V HN 0.272 nan 8.190 nan 0.000 0.451 73 L N -0.036 120.905 121.223 -0.470 0.000 2.083 73 L HA -0.195 4.145 4.340 0.001 0.000 0.209 73 L C 2.349 179.046 176.870 -0.287 0.000 1.083 73 L CA 1.798 56.410 54.840 -0.380 0.000 0.752 73 L CB -0.601 41.237 42.059 -0.368 0.000 0.899 73 L HN 0.388 nan 8.230 nan 0.000 0.433 74 D N -0.836 119.375 120.400 -0.314 0.000 2.117 74 D HA -0.250 4.391 4.640 0.001 0.000 0.198 74 D C 2.170 178.451 176.300 -0.032 0.000 0.982 74 D CA 1.095 54.973 54.000 -0.204 0.000 0.828 74 D CB -0.025 40.653 40.800 -0.205 0.000 0.967 74 D HN 0.281 nan 8.370 nan 0.000 0.464 75 H N 0.178 119.228 119.070 -0.032 0.000 2.319 75 H HA -0.091 4.465 4.556 0.001 0.000 0.299 75 H C 1.785 177.160 175.328 0.077 0.000 1.092 75 H CA 1.884 57.995 56.048 0.105 0.000 1.302 75 H CB -0.184 29.765 29.762 0.312 0.000 1.373 75 H HN 0.174 nan 8.280 nan 0.000 0.497 76 A N 1.617 124.499 122.820 0.103 0.000 1.908 76 A HA -0.197 4.124 4.320 0.001 0.000 0.218 76 A C 2.639 180.225 177.584 0.003 0.000 1.181 76 A CA 1.643 53.738 52.037 0.097 0.000 0.627 76 A CB -0.764 18.257 19.000 0.035 0.000 0.818 76 A HN 0.500 nan 8.150 nan 0.000 0.445 77 R N -0.847 119.629 120.500 -0.040 0.000 2.105 77 R HA -0.070 4.271 4.340 0.001 0.000 0.239 77 R C 1.679 177.964 176.300 -0.025 0.000 1.135 77 R CA 1.919 58.002 56.100 -0.029 0.000 0.967 77 R CB -0.258 30.018 30.300 -0.040 0.000 0.861 77 R HN 0.535 nan 8.270 nan 0.000 0.442 78 M N 0.325 119.891 119.600 -0.057 0.000 2.563 78 M HA 0.081 4.562 4.480 0.001 0.000 0.231 78 M C -0.192 176.054 176.300 -0.091 0.000 1.136 78 M CA 0.167 55.429 55.300 -0.063 0.000 1.026 78 M CB 0.895 33.456 32.600 -0.065 0.000 1.597 78 M HN -0.078 nan 8.290 nan 0.000 0.495 79 S N 2.418 118.064 115.700 -0.091 0.000 2.404 79 S HA 0.207 4.678 4.470 0.001 0.000 0.309 79 S C -1.453 173.139 174.600 -0.013 0.000 1.076 79 S CA -1.121 57.038 58.200 -0.070 0.000 1.095 79 S CB 0.670 63.851 63.200 -0.032 0.000 0.972 79 S HN 0.203 nan 8.310 nan 0.000 0.484 80 P HA -0.038 nan 4.420 nan 0.000 0.233 80 P C 0.264 177.572 177.300 0.014 0.000 1.167 80 P CA 0.728 63.830 63.100 0.003 0.000 0.770 80 P CB 0.051 31.751 31.700 0.001 0.000 0.837 81 D N -0.725 119.688 120.400 0.023 0.000 2.358 81 D HA 0.074 4.715 4.640 0.001 0.000 0.224 81 D C 0.090 176.417 176.300 0.045 0.000 1.123 81 D CA -0.538 53.481 54.000 0.032 0.000 0.833 81 D CB -0.317 40.505 40.800 0.036 0.000 0.946 81 D HN -0.027 nan 8.370 nan 0.000 0.505 82 V N 0.555 120.498 119.914 0.047 0.000 2.409 82 V HA 0.622 4.743 4.120 0.001 0.000 0.291 82 V C 1.146 177.268 176.094 0.047 0.000 1.020 82 V CA -0.457 61.882 62.300 0.065 0.000 0.848 82 V CB 1.648 33.526 31.823 0.092 0.000 0.990 82 V HN 0.232 nan 8.190 nan 0.000 0.430 83 G N 3.578 112.405 108.800 0.045 0.000 2.784 83 G HA2 0.338 4.299 3.960 0.001 0.000 0.208 83 G HA3 0.338 4.299 3.960 0.001 0.000 0.208 83 G C 0.119 175.040 174.900 0.035 0.000 1.120 83 G CA 0.244 45.361 45.100 0.028 0.000 0.774 83 G HN 0.501 nan 8.290 nan 0.000 0.528 84 V N 0.503 120.452 119.914 0.058 0.000 2.888 84 V HA 0.519 4.640 4.120 0.001 0.000 0.309 84 V C -0.991 175.157 176.094 0.089 0.000 1.114 84 V CA -0.754 61.585 62.300 0.066 0.000 0.940 84 V CB 2.445 34.312 31.823 0.074 0.000 1.021 84 V HN -0.100 nan 8.190 nan 0.000 0.426 85 V N 5.128 125.083 119.914 0.069 0.000 2.448 85 V HA 0.505 4.626 4.120 0.001 0.000 0.295 85 V C -0.393 175.736 176.094 0.058 0.000 1.025 85 V CA -0.511 61.828 62.300 0.066 0.000 0.859 85 V CB 1.763 33.595 31.823 0.016 0.000 0.988 85 V HN 0.631 nan 8.190 nan 0.000 0.431 86 L N 5.779 127.044 121.223 0.071 0.000 2.265 86 L HA 0.533 4.874 4.340 0.001 0.000 0.289 86 L C -0.619 176.253 176.870 0.003 0.000 1.033 86 L CA -0.510 54.358 54.840 0.046 0.000 0.814 86 L CB 1.447 43.562 42.059 0.094 0.000 1.203 86 L HN 0.471 nan 8.230 nan 0.000 0.423 87 L N 3.913 125.136 121.223 0.000 0.000 2.287 87 L HA 0.716 5.057 4.340 0.001 0.000 0.287 87 L C -0.135 176.809 176.870 0.122 0.000 1.022 87 L CA 0.669 55.532 54.840 0.038 0.000 0.814 87 L CB 1.722 43.819 42.059 0.062 0.000 1.217 87 L HN 0.629 nan 8.230 nan 0.000 0.420 88 T N 2.393 117.089 114.554 0.236 0.000 2.626 88 T HA 0.805 5.155 4.350 0.001 0.000 0.299 88 T C -0.989 174.030 174.700 0.531 0.000 1.181 88 T CA -0.178 62.139 62.100 0.361 0.000 1.053 88 T CB 1.208 70.149 68.868 0.121 0.000 1.566 88 T HN 0.818 nan 8.240 nan 0.000 0.486 89 G N 1.566 110.658 108.800 0.486 0.000 2.617 89 G HA2 0.572 4.533 3.960 0.001 0.000 0.306 89 G HA3 0.572 4.533 3.960 0.001 0.000 0.306 89 G C -1.088 173.952 174.900 0.233 0.000 1.360 89 G CA -0.578 44.743 45.100 0.369 0.000 0.983 89 G HN 0.622 nan 8.290 nan 0.000 0.496 90 N N -0.173 118.605 118.700 0.130 0.000 2.513 90 N HA 0.728 5.469 4.740 0.001 0.000 0.274 90 N C 0.531 176.096 175.510 0.092 0.000 1.189 90 N CA 0.433 53.524 53.050 0.068 0.000 0.975 90 N CB 1.900 40.356 38.487 -0.051 0.000 1.157 90 N HN 0.913 nan 8.380 nan 0.000 0.465 91 G N -0.234 108.602 108.800 0.061 0.000 2.490 91 G HA2 0.401 4.362 3.960 0.001 0.000 0.308 91 G HA3 0.401 4.362 3.960 0.001 0.000 0.308 91 G C -3.072 171.530 174.900 -0.497 0.000 1.286 91 G CA -0.565 44.359 45.100 -0.293 0.000 0.825 91 G HN 0.380 nan 8.290 nan 0.000 0.479 92 P HA 0.386 nan 4.420 nan 0.000 0.279 92 P C 0.129 177.078 177.300 -0.585 0.000 1.276 92 P CA -0.183 62.139 63.100 -1.295 0.000 0.801 92 P CB 1.271 32.110 31.700 -1.434 0.000 1.127 93 S N 0.962 116.387 115.700 -0.458 0.000 2.546 93 S HA 0.069 4.540 4.470 0.001 0.000 0.290 93 S C -1.110 173.360 174.600 -0.217 0.000 1.290 93 S CA -0.961 57.086 58.200 -0.255 0.000 1.069 93 S CB -0.414 62.675 63.200 -0.186 0.000 0.846 93 S HN 0.287 nan 8.310 nan 0.000 0.495 94 P HA -0.085 nan 4.420 nan 0.000 0.220 94 P C 1.052 178.296 177.300 -0.094 0.000 1.148 94 P CA 0.923 63.955 63.100 -0.114 0.000 0.803 94 P CB 0.159 31.809 31.700 -0.084 0.000 0.782 95 K N 0.342 120.686 120.400 -0.092 0.000 2.002 95 K HA -0.136 4.185 4.320 0.001 0.000 0.209 95 K C 1.193 177.750 176.600 -0.071 0.000 1.048 95 K CA 2.045 58.288 56.287 -0.074 0.000 0.930 95 K CB -0.312 32.145 32.500 -0.072 0.000 0.714 95 K HN 0.331 nan 8.250 nan 0.000 0.438 96 D N -3.129 117.219 120.400 -0.088 0.000 2.516 96 D HA 0.103 4.744 4.640 0.001 0.000 0.241 96 D C 0.841 177.085 176.300 -0.094 0.000 1.246 96 D CA 0.539 54.497 54.000 -0.070 0.000 0.808 96 D CB 0.382 41.154 40.800 -0.047 0.000 1.147 96 D HN 0.241 nan 8.370 nan 0.000 0.527 97 G N -0.091 108.612 108.800 -0.162 0.000 2.168 97 G HA2 -0.166 3.795 3.960 0.001 0.000 0.263 97 G HA3 -0.166 3.795 3.960 0.001 0.000 0.263 97 G C 0.743 175.435 174.900 -0.347 0.000 0.977 97 G CA 0.211 45.166 45.100 -0.242 0.000 0.659 97 G HN 0.812 nan 8.290 nan 0.000 0.533 98 G N -1.467 107.183 108.800 -0.249 0.000 2.634 98 G HA2 0.426 4.387 3.960 0.001 0.000 0.255 98 G HA3 0.426 4.387 3.960 0.001 0.000 0.255 98 G C -0.340 174.351 174.900 -0.347 0.000 1.205 98 G CA -0.411 44.593 45.100 -0.160 0.000 0.884 98 G HN 0.375 nan 8.290 nan 0.000 0.549 99 W N -0.755 120.485 121.300 -0.101 0.000 2.702 99 W HA 0.613 5.273 4.660 0.001 0.000 0.331 99 W C -0.064 176.503 176.519 0.079 0.000 1.049 99 W CA -0.481 56.807 57.345 -0.096 0.000 1.230 99 W CB 2.558 31.821 29.460 -0.329 0.000 1.408 99 W HN 0.734 nan 8.180 nan 0.000 0.492 100 A N 3.365 126.401 122.820 0.359 0.000 2.427 100 A HA 0.475 4.795 4.320 0.001 0.000 0.298 100 A C -0.616 177.132 177.584 0.273 0.000 1.036 100 A CA -0.584 51.631 52.037 0.297 0.000 0.701 100 A CB 0.702 19.799 19.000 0.162 0.000 1.250 100 A HN 0.729 nan 8.150 nan 0.000 0.412 101 F N 2.378 122.407 119.950 0.132 0.000 2.094 101 F HA 0.315 4.842 4.527 0.001 0.000 0.291 101 F C 0.693 176.524 175.800 0.051 0.000 1.109 101 F CA 0.637 58.705 58.000 0.112 0.000 1.221 101 F CB 0.013 39.039 39.000 0.044 0.000 1.014 101 F HN 0.848 nan 8.300 nan 0.000 0.473 102 C N 1.260 120.187 119.300 -0.622 0.000 3.094 102 C HA 0.431 4.891 4.460 0.001 0.000 0.414 102 C C 0.508 175.258 174.990 -0.400 0.000 0.993 102 C CA -0.174 58.327 59.018 -0.861 0.000 1.217 102 C CB 0.074 26.882 27.740 -1.554 0.000 1.603 102 C HN 0.591 nan 8.230 nan 0.000 0.564 103 S N 3.710 119.185 115.700 -0.376 0.000 2.597 103 S HA 0.588 5.058 4.470 0.001 0.000 0.224 103 S C 0.918 175.306 174.600 -0.354 0.000 0.955 103 S CA 0.853 58.892 58.200 -0.269 0.000 0.933 103 S CB -0.080 62.950 63.200 -0.283 0.000 0.788 103 S HN 2.653 nan 8.310 nan 0.000 0.488 104 G N 0.471 108.966 108.800 -0.509 0.000 2.627 104 G HA2 0.193 4.153 3.960 0.001 0.000 0.214 104 G HA3 0.193 4.153 3.960 0.001 0.000 0.214 104 G C 0.096 174.180 174.900 -1.361 0.000 1.331 104 G CA -0.620 44.055 45.100 -0.708 0.000 0.891 104 G HN 1.155 nan 8.290 nan 0.000 0.539 105 G N -0.062 108.009 108.800 -1.216 0.000 2.353 105 G HA2 0.429 4.390 3.960 0.001 0.000 0.239 105 G HA3 0.429 4.390 3.960 0.001 0.000 0.239 105 G C 0.366 174.956 174.900 -0.516 0.000 1.295 105 G CA 1.023 45.562 45.100 -0.933 0.000 0.884 105 G HN 0.798 nan 8.290 nan 0.000 0.537 136 I N 1.719 122.298 120.570 0.014 0.000 2.676 136 I HA -0.057 4.113 4.170 0.001 0.000 0.259 136 I C 1.816 177.917 176.117 -0.027 0.000 1.194 136 I CA 0.879 62.103 61.300 -0.126 0.000 1.473 136 I CB -0.365 37.492 38.000 -0.238 0.000 1.096 136 I HN 0.273 nan 8.210 nan 0.000 0.443 137 L N -0.258 120.988 121.223 0.039 0.000 2.093 137 L HA -0.172 4.168 4.340 0.001 0.000 0.208 137 L C 2.320 179.212 176.870 0.038 0.000 1.085 137 L CA 1.241 56.111 54.840 0.050 0.000 0.755 137 L CB -0.793 41.309 42.059 0.071 0.000 0.904 137 L HN 0.279 nan 8.230 nan 0.000 0.435 138 E N -0.107 120.145 120.200 0.087 0.000 2.077 138 E HA -0.185 4.166 4.350 0.001 0.000 0.193 138 E C 2.313 179.012 176.600 0.166 0.000 0.989 138 E CA 1.224 57.712 56.400 0.147 0.000 0.800 138 E CB -0.134 29.687 29.700 0.201 0.000 0.746 138 E HN 0.266 nan 8.360 nan 0.000 0.452 139 V N 1.716 121.694 119.914 0.107 0.000 2.287 139 V HA -0.318 3.802 4.120 0.001 0.000 0.248 139 V C 2.342 178.362 176.094 -0.123 0.000 1.053 139 V CA 1.981 64.271 62.300 -0.016 0.000 1.027 139 V CB -0.588 31.166 31.823 -0.115 0.000 0.646 139 V HN 0.279 nan 8.190 nan 0.000 0.447 140 Q N -0.468 119.258 119.800 -0.124 0.000 2.112 140 Q HA -0.247 4.094 4.340 0.001 0.000 0.206 140 Q C 2.478 178.237 176.000 -0.401 0.000 0.987 140 Q CA 1.783 57.454 55.803 -0.219 0.000 0.858 140 Q CB -0.284 28.365 28.738 -0.149 0.000 0.905 140 Q HN 0.591 nan 8.270 nan 0.000 0.420 141 R N 0.116 120.384 120.500 -0.387 0.000 2.092 141 R HA -0.117 4.224 4.340 0.001 0.000 0.231 141 R C 2.314 178.196 176.300 -0.697 0.000 1.119 141 R CA 0.827 56.478 56.100 -0.748 0.000 0.970 141 R CB -0.369 29.588 30.300 -0.572 0.000 0.864 141 R HN 0.178 nan 8.270 nan 0.000 0.440 142 L N 1.285 122.323 121.223 -0.309 0.000 2.083 142 L HA -0.136 4.204 4.340 0.001 0.000 0.209 142 L C 1.928 178.675 176.870 -0.206 0.000 1.083 142 L CA 1.612 56.319 54.840 -0.223 0.000 0.752 142 L CB -0.252 41.630 42.059 -0.296 0.000 0.899 142 L HN 0.111 nan 8.230 nan 0.000 0.433 143 I N -1.005 119.423 120.570 -0.237 0.000 2.202 143 I HA -0.277 3.893 4.170 0.001 0.000 0.242 143 I C 2.654 178.673 176.117 -0.162 0.000 1.091 143 I CA 1.145 62.338 61.300 -0.177 0.000 1.368 143 I CB -0.280 37.618 38.000 -0.170 0.000 1.058 143 I HN 0.255 nan 8.210 nan 0.000 0.410 144 R N 1.234 121.543 120.500 -0.318 0.000 2.073 144 R HA -0.130 4.210 4.340 0.001 0.000 0.234 144 R C 1.921 178.303 176.300 0.136 0.000 1.134 144 R CA 1.933 57.877 56.100 -0.260 0.000 0.952 144 R CB -0.674 29.222 30.300 -0.675 0.000 0.850 144 R HN 0.346 nan 8.270 nan 0.000 0.433 145 F N 0.440 120.418 119.950 0.047 0.000 2.754 145 F HA 0.158 4.685 4.527 0.001 0.000 0.297 145 F C 0.900 176.858 175.800 0.264 0.000 1.122 145 F CA -0.741 57.355 58.000 0.159 0.000 1.400 145 F CB -0.088 38.939 39.000 0.044 0.000 1.117 145 F HN 0.028 nan 8.300 nan 0.000 0.587 146 M N 2.611 122.381 119.600 0.282 0.000 2.228 146 M HA 0.211 4.692 4.480 0.001 0.000 0.351 146 M C -2.235 174.166 176.300 0.168 0.000 1.233 146 M CA -1.593 53.824 55.300 0.196 0.000 1.129 146 M CB 0.222 32.854 32.600 0.053 0.000 1.604 146 M HN -0.279 nan 8.290 nan 0.000 0.457 147 P HA 0.098 nan 4.420 nan 0.000 0.254 147 P C -1.287 175.950 177.300 -0.105 0.000 1.631 147 P CA 0.402 63.450 63.100 -0.087 0.000 0.861 147 P CB -0.485 31.242 31.700 0.046 0.000 1.663 148 K N -1.041 119.323 120.400 -0.060 0.000 2.509 148 K HA 0.482 4.803 4.320 0.001 0.000 0.266 148 K C -0.720 175.865 176.600 -0.025 0.000 0.987 148 K CA -1.254 55.010 56.287 -0.038 0.000 0.868 148 K CB 1.699 34.196 32.500 -0.005 0.000 1.421 148 K HN -0.306 nan 8.250 nan 0.000 0.444 149 V N 1.686 121.597 119.914 -0.004 0.000 2.530 149 V HA 0.144 4.264 4.120 0.001 0.000 0.282 149 V C -0.192 175.916 176.094 0.024 0.000 1.048 149 V CA -0.632 61.678 62.300 0.015 0.000 0.997 149 V CB 1.227 33.072 31.823 0.037 0.000 0.987 149 V HN 0.436 nan 8.190 nan 0.000 0.477 150 V N 6.707 126.632 119.914 0.018 0.000 2.357 150 V HA 0.449 4.569 4.120 0.001 0.000 0.284 150 V C -0.047 176.059 176.094 0.020 0.000 1.018 150 V CA -0.357 61.950 62.300 0.012 0.000 0.841 150 V CB 1.414 33.231 31.823 -0.011 0.000 0.991 150 V HN 0.646 nan 8.190 nan 0.000 0.437 151 I N 4.250 124.833 120.570 0.023 0.000 2.321 151 I HA 0.301 4.471 4.170 0.001 0.000 0.291 151 I C 0.271 176.364 176.117 -0.040 0.000 0.998 151 I CA -0.189 61.112 61.300 0.002 0.000 1.227 151 I CB 1.301 39.308 38.000 0.013 0.000 1.368 151 I HN 0.588 nan 8.210 nan 0.000 0.466 152 C N 8.208 127.466 119.300 -0.070 0.000 2.499 152 C HA 0.409 4.870 4.460 0.001 0.000 0.386 152 C C 0.289 175.141 174.990 -0.230 0.000 1.293 152 C CA -0.503 58.415 59.018 -0.167 0.000 1.884 152 C CB -0.806 26.835 27.740 -0.165 0.000 2.509 152 C HN 0.634 nan 8.230 nan 0.000 0.566 153 L N 7.589 128.658 121.223 -0.256 0.000 2.283 153 L HA 0.360 4.701 4.340 0.001 0.000 0.281 153 L C -0.186 176.507 176.870 -0.295 0.000 1.033 153 L CA -0.437 54.269 54.840 -0.225 0.000 0.848 153 L CB 0.943 42.927 42.059 -0.125 0.000 1.226 153 L HN 0.393 nan 8.230 nan 0.000 0.429 154 V N 4.062 123.784 119.914 -0.321 0.000 2.356 154 V HA 0.050 4.171 4.120 0.001 0.000 0.258 154 V C 1.091 177.106 176.094 -0.133 0.000 1.065 154 V CA -0.353 61.740 62.300 -0.344 0.000 0.935 154 V CB 0.553 32.128 31.823 -0.413 0.000 1.061 154 V HN 0.834 nan 8.190 nan 0.000 0.484 155 N N 3.862 122.574 118.700 0.019 0.000 2.230 155 N HA 0.239 4.979 4.740 0.001 0.000 0.202 155 N C 0.397 176.021 175.510 0.189 0.000 1.119 155 N CA 0.597 53.685 53.050 0.065 0.000 0.851 155 N CB 1.822 40.350 38.487 0.069 0.000 0.990 155 N HN 0.640 nan 8.380 nan 0.000 0.497 156 G N -0.294 108.587 108.800 0.135 0.000 2.435 156 G HA2 0.239 4.200 3.960 0.001 0.000 0.296 156 G HA3 0.239 4.200 3.960 0.001 0.000 0.296 156 G C -1.919 172.974 174.900 -0.012 0.000 1.240 156 G CA -1.150 44.027 45.100 0.129 0.000 0.872 156 G HN 0.138 nan 8.290 nan 0.000 0.480 157 W N 0.962 122.289 121.300 0.045 0.000 2.409 157 W HA 0.380 5.040 4.660 0.001 0.000 0.338 157 W C 0.646 177.148 176.519 -0.029 0.000 1.273 157 W CA 1.249 58.576 57.345 -0.030 0.000 1.299 157 W CB 0.505 29.951 29.460 -0.024 0.000 1.192 157 W HN 0.717 nan 8.180 nan 0.000 0.565 158 A N 3.600 126.516 122.820 0.160 0.000 2.586 158 A HA 0.800 5.120 4.320 0.001 0.000 0.320 158 A C -0.708 177.063 177.584 0.312 0.000 1.281 158 A CA -0.463 51.710 52.037 0.227 0.000 0.775 158 A CB 0.254 19.236 19.000 -0.030 0.000 1.122 158 A HN 0.696 nan 8.150 nan 0.000 0.470 159 A N 1.393 124.358 122.820 0.242 0.000 2.374 159 A HA 0.908 5.228 4.320 0.001 0.000 0.317 159 A C 0.997 178.638 177.584 0.096 0.000 1.094 159 A CA 0.226 52.365 52.037 0.170 0.000 0.765 159 A CB 0.701 19.725 19.000 0.041 0.000 1.268 159 A HN 2.611 nan 8.150 nan 0.000 0.438 160 G N 1.320 110.157 108.800 0.061 0.000 2.651 160 G HA2 -0.116 3.845 3.960 0.001 0.000 0.315 160 G HA3 -0.116 3.845 3.960 0.001 0.000 0.315 160 G C 1.422 176.416 174.900 0.157 0.000 1.258 160 G CA 1.160 46.287 45.100 0.045 0.000 1.002 160 G HN 2.134 nan 8.290 nan 0.000 0.551 161 G N 0.367 109.248 108.800 0.135 0.000 2.479 161 G HA2 0.201 4.162 3.960 0.001 0.000 0.220 161 G HA3 0.201 4.162 3.960 0.001 0.000 0.220 161 G C 1.733 176.847 174.900 0.358 0.000 1.115 161 G CA 1.825 47.107 45.100 0.304 0.000 0.757 161 G HN 1.694 nan 8.290 nan 0.000 0.560 162 G N -0.810 108.127 108.800 0.228 0.000 2.430 162 G HA2 -0.164 3.796 3.960 0.001 0.000 0.216 162 G HA3 -0.164 3.796 3.960 0.001 0.000 0.216 162 G C 1.538 176.708 174.900 0.451 0.000 1.146 162 G CA 0.982 46.209 45.100 0.211 0.000 0.793 162 G HN 0.514 nan 8.290 nan 0.000 0.537 163 H N 1.130 120.395 119.070 0.326 0.000 2.357 163 H HA -0.010 4.547 4.556 0.001 0.000 0.301 163 H C 2.527 178.113 175.328 0.429 0.000 1.082 163 H CA 1.584 57.891 56.048 0.433 0.000 1.342 163 H CB -0.045 29.900 29.762 0.305 0.000 1.389 163 H HN 0.287 nan 8.280 nan 0.000 0.511 164 S N 0.855 116.818 115.700 0.438 0.000 2.382 164 S HA -0.095 4.376 4.470 0.001 0.000 0.228 164 S C 2.507 177.258 174.600 0.251 0.000 1.027 164 S CA 0.853 59.266 58.200 0.355 0.000 0.991 164 S CB -0.221 63.198 63.200 0.365 0.000 0.823 164 S HN 0.328 nan 8.310 nan 0.000 0.469 165 L N 0.861 122.265 121.223 0.300 0.000 2.046 165 L HA -0.185 4.156 4.340 0.001 0.000 0.208 165 L C 2.598 179.619 176.870 0.252 0.000 1.077 165 L CA 1.907 56.915 54.840 0.281 0.000 0.747 165 L CB -0.693 41.616 42.059 0.417 0.000 0.896 165 L HN 0.487 nan 8.230 nan 0.000 0.432 166 H N -0.567 118.639 119.070 0.228 0.000 2.352 166 H HA -0.156 4.400 4.556 0.001 0.000 0.299 166 H C 1.982 177.335 175.328 0.043 0.000 1.097 166 H CA 2.114 58.192 56.048 0.051 0.000 1.311 166 H CB -0.631 29.136 29.762 0.009 0.000 1.377 166 H HN 0.023 nan 8.280 nan 0.000 0.504 167 V N 0.248 119.819 119.914 -0.572 0.000 2.332 167 V HA -0.218 3.903 4.120 0.001 0.000 0.248 167 V C 2.653 178.751 176.094 0.008 0.000 1.055 167 V CA 1.614 63.644 62.300 -0.450 0.000 1.038 167 V CB -0.696 31.054 31.823 -0.122 0.000 0.651 167 V HN 0.481 nan 8.190 nan 0.000 0.450 168 V N -0.765 119.197 119.914 0.081 0.000 2.970 168 V HA -0.072 4.049 4.120 0.001 0.000 0.260 168 V C 1.277 177.382 176.094 0.019 0.000 1.100 168 V CA 0.372 62.706 62.300 0.056 0.000 1.122 168 V CB -0.354 31.375 31.823 -0.156 0.000 0.721 168 V HN 0.637 nan 8.190 nan 0.000 0.483 169 C N 1.251 120.564 119.300 0.022 0.000 2.657 169 C HA 0.104 4.565 4.460 0.001 0.000 0.404 169 C C 1.933 176.953 174.990 0.050 0.000 1.291 169 C CA -0.423 58.605 59.018 0.016 0.000 2.218 169 C CB 0.375 28.125 27.740 0.017 0.000 2.687 169 C HN 0.583 nan 8.230 nan 0.000 0.634 170 D N 0.512 120.935 120.400 0.037 0.000 2.117 170 D HA -0.036 4.604 4.640 0.001 0.000 0.197 170 D C 0.256 176.577 176.300 0.036 0.000 0.987 170 D CA 1.506 55.533 54.000 0.045 0.000 0.829 170 D CB 0.137 40.956 40.800 0.032 0.000 0.961 170 D HN 0.449 nan 8.370 nan 0.000 0.460 171 L N -0.821 120.427 121.223 0.042 0.000 2.393 171 L HA 0.369 4.710 4.340 0.001 0.000 0.260 171 L C -0.605 176.270 176.870 0.010 0.000 1.002 171 L CA -0.516 54.355 54.840 0.051 0.000 0.818 171 L CB 2.776 44.913 42.059 0.129 0.000 1.369 171 L HN -0.348 nan 8.230 nan 0.000 0.412 172 T N 2.613 117.159 114.554 -0.014 0.000 2.879 172 T HA 0.606 4.957 4.350 0.001 0.000 0.290 172 T C -0.603 173.986 174.700 -0.186 0.000 0.993 172 T CA -0.429 61.645 62.100 -0.044 0.000 0.975 172 T CB 1.262 70.207 68.868 0.129 0.000 0.981 172 T HN 0.237 nan 8.240 nan 0.000 0.439 173 L N 2.538 123.594 121.223 -0.279 0.000 2.317 173 L HA 0.885 5.226 4.340 0.001 0.000 0.281 173 L C 0.105 176.842 176.870 -0.222 0.000 1.024 173 L CA -0.982 53.639 54.840 -0.364 0.000 0.810 173 L CB 1.474 43.216 42.059 -0.528 0.000 1.240 173 L HN 0.699 nan 8.230 nan 0.000 0.427 174 A N 1.505 124.220 122.820 -0.175 0.000 2.414 174 A HA 0.556 4.877 4.320 0.001 0.000 0.306 174 A C -0.387 177.146 177.584 -0.085 0.000 1.054 174 A CA -0.518 51.472 52.037 -0.077 0.000 0.724 174 A CB 1.848 20.900 19.000 0.086 0.000 1.267 174 A HN 0.576 nan 8.150 nan 0.000 0.418 175 S N 1.178 116.844 115.700 -0.056 0.000 2.481 175 S HA 0.059 4.530 4.470 0.001 0.000 0.282 175 S C 1.389 175.968 174.600 -0.035 0.000 1.243 175 S CA -0.030 58.165 58.200 -0.008 0.000 1.078 175 S CB -0.017 63.276 63.200 0.155 0.000 0.916 175 S HN 0.776 nan 8.310 nan 0.000 0.495 176 R N 3.478 123.938 120.500 -0.067 0.000 2.096 176 R HA -0.165 4.175 4.340 0.001 0.000 0.240 176 R C 1.533 177.736 176.300 -0.160 0.000 1.139 176 R CA 2.455 58.497 56.100 -0.096 0.000 0.952 176 R CB -0.145 30.097 30.300 -0.097 0.000 0.854 176 R HN 0.762 nan 8.270 nan 0.000 0.436 177 E N -1.696 118.351 120.200 -0.255 0.000 2.170 177 E HA -0.101 4.250 4.350 0.001 0.000 0.191 177 E C 1.058 177.244 176.600 -0.690 0.000 0.981 177 E CA 1.143 57.225 56.400 -0.529 0.000 0.830 177 E CB 0.157 29.400 29.700 -0.763 0.000 0.775 177 E HN 0.496 nan 8.360 nan 0.000 0.470 178 Y N -0.400 119.738 120.300 -0.271 0.000 2.430 178 Y HA 0.436 4.986 4.550 0.001 0.000 0.254 178 Y C 0.605 176.333 175.900 -0.287 0.000 1.088 178 Y CA -0.460 57.455 58.100 -0.309 0.000 1.267 178 Y CB 0.708 38.876 38.460 -0.488 0.000 1.204 178 Y HN -0.104 nan 8.280 nan 0.000 0.515 179 A N 2.050 124.811 122.820 -0.097 0.000 2.520 179 A HA 0.389 4.710 4.320 0.001 0.000 0.245 179 A C 0.037 177.428 177.584 -0.320 0.000 1.072 179 A CA 0.092 51.991 52.037 -0.231 0.000 0.761 179 A CB 0.088 19.010 19.000 -0.130 0.000 1.004 179 A HN 0.214 nan 8.150 nan 0.000 0.499 180 R N 1.905 122.072 120.500 -0.555 0.000 2.514 180 R HA 0.403 4.744 4.340 0.001 0.000 0.296 180 R C -1.972 174.113 176.300 -0.360 0.000 1.012 180 R CA -0.216 55.588 56.100 -0.494 0.000 0.897 180 R CB 1.361 30.949 30.300 -1.187 0.000 1.184 180 R HN 0.611 nan 8.270 nan 0.000 0.440 181 F N 1.807 121.816 119.950 0.098 0.000 2.444 181 F HA 0.498 5.025 4.527 0.001 0.000 0.342 181 F C 0.526 176.515 175.800 0.315 0.000 1.121 181 F CA -0.472 57.701 58.000 0.289 0.000 0.997 181 F CB 1.843 41.009 39.000 0.276 0.000 1.130 181 F HN 0.121 nan 8.300 nan 0.000 0.454 182 K N 2.387 123.027 120.400 0.401 0.000 2.535 182 K HA 0.369 4.689 4.320 0.001 0.000 0.251 182 K C -1.599 174.963 176.600 -0.063 0.000 0.942 182 K CA -0.867 55.539 56.287 0.199 0.000 0.798 182 K CB 1.796 34.468 32.500 0.287 0.000 1.267 182 K HN 0.485 nan 8.250 nan 0.000 0.434 183 Q N 2.326 121.966 119.800 -0.266 0.000 2.456 183 Q HA 0.224 4.565 4.340 0.001 0.000 0.252 183 Q C -0.324 175.516 176.000 -0.265 0.000 1.042 183 Q CA -0.246 55.279 55.803 -0.463 0.000 0.766 183 Q CB 1.151 29.218 28.738 -1.119 0.000 1.196 183 Q HN 0.717 nan 8.270 nan 0.000 0.504 184 T N -0.380 114.098 114.554 -0.127 0.000 3.067 184 T HA 0.006 4.357 4.350 0.001 0.000 0.257 184 T C 0.758 175.453 174.700 -0.008 0.000 1.105 184 T CA 0.422 62.491 62.100 -0.053 0.000 1.104 184 T CB 0.112 68.945 68.868 -0.058 0.000 0.925 184 T HN 0.441 nan 8.240 nan 0.000 0.498 185 D N 2.652 123.059 120.400 0.011 0.000 2.172 185 D HA -0.139 4.502 4.640 0.001 0.000 0.196 185 D C 2.295 178.663 176.300 0.113 0.000 0.999 185 D CA 1.580 55.623 54.000 0.071 0.000 0.856 185 D CB -0.439 40.442 40.800 0.135 0.000 0.934 185 D HN 0.569 nan 8.370 nan 0.000 0.453 186 A N 1.053 123.965 122.820 0.154 0.000 2.070 186 A HA -0.181 4.140 4.320 0.001 0.000 0.220 186 A C 1.710 179.363 177.584 0.114 0.000 1.159 186 A CA 1.398 53.541 52.037 0.177 0.000 0.656 186 A CB -0.234 18.895 19.000 0.214 0.000 0.800 186 A HN 0.005 nan 8.150 nan 0.000 0.453 187 D N -0.223 120.222 120.400 0.075 0.000 2.149 187 D HA -0.128 4.513 4.640 0.001 0.000 0.198 187 D C 1.764 178.087 176.300 0.039 0.000 0.990 187 D CA 1.961 55.989 54.000 0.045 0.000 0.839 187 D CB -0.216 40.595 40.800 0.017 0.000 0.948 187 D HN 0.500 nan 8.370 nan 0.000 0.460 188 V N -3.929 116.009 119.914 0.040 0.000 3.444 188 V HA 0.557 4.678 4.120 0.001 0.000 0.308 188 V C 1.285 177.413 176.094 0.057 0.000 1.371 188 V CA 0.225 62.544 62.300 0.032 0.000 1.141 188 V CB 0.036 31.862 31.823 0.006 0.000 1.037 188 V HN 0.188 nan 8.190 nan 0.000 0.433 189 G N 0.056 108.912 108.800 0.093 0.000 2.137 189 G HA2 -0.252 3.709 3.960 0.001 0.000 0.237 189 G HA3 -0.252 3.709 3.960 0.001 0.000 0.237 189 G C 0.152 175.159 174.900 0.178 0.000 1.002 189 G CA 0.508 45.686 45.100 0.130 0.000 0.702 189 G HN 0.913 nan 8.290 nan 0.000 0.515 190 S N -0.750 115.046 115.700 0.160 0.000 2.747 190 S HA 0.984 5.455 4.470 0.001 0.000 0.300 190 S C -0.448 174.324 174.600 0.286 0.000 1.121 190 S CA 0.061 58.334 58.200 0.122 0.000 0.995 190 S CB 1.005 64.217 63.200 0.019 0.000 1.113 190 S HN 1.566 nan 8.310 nan 0.000 0.547 191 F N 0.093 120.119 119.950 0.126 0.000 2.690 191 F HA 0.476 5.003 4.527 0.001 0.000 0.311 191 F C -1.434 174.470 175.800 0.174 0.000 1.111 191 F CA -1.113 56.992 58.000 0.175 0.000 1.003 191 F CB 0.818 39.905 39.000 0.145 0.000 1.283 191 F HN 0.393 nan 8.300 nan 0.000 0.442 192 D N 1.954 122.559 120.400 0.341 0.000 2.396 192 D HA 0.369 5.010 4.640 0.001 0.000 0.225 192 D C 0.564 177.025 176.300 0.267 0.000 1.121 192 D CA -0.050 54.105 54.000 0.258 0.000 0.853 192 D CB 1.663 42.666 40.800 0.338 0.000 1.043 192 D HN 0.937 nan 8.370 nan 0.000 0.500 193 G N 2.284 111.251 108.800 0.279 0.000 3.434 193 G HA2 0.352 4.313 3.960 0.001 0.000 0.258 193 G HA3 0.352 4.313 3.960 0.001 0.000 0.258 193 G C 0.650 175.599 174.900 0.082 0.000 1.128 193 G CA 0.122 45.356 45.100 0.225 0.000 0.792 193 G HN 0.519 nan 8.290 nan 0.000 0.539 194 G N -0.243 108.603 108.800 0.076 0.000 3.434 194 G HA2 0.301 4.262 3.960 0.001 0.000 0.197 194 G HA3 0.301 4.262 3.960 0.001 0.000 0.197 194 G C 0.680 175.575 174.900 -0.007 0.000 1.559 194 G CA -0.310 44.799 45.100 0.015 0.000 0.852 194 G HN 0.075 nan 8.290 nan 0.000 0.682 195 Y N 1.223 121.579 120.300 0.094 0.000 2.224 195 Y HA -0.033 4.518 4.550 0.001 0.000 0.289 195 Y C 2.990 179.017 175.900 0.211 0.000 1.146 195 Y CA 1.503 59.683 58.100 0.133 0.000 1.182 195 Y CB -0.177 38.317 38.460 0.056 0.000 0.983 195 Y HN 0.380 nan 8.280 nan 0.000 0.524 196 G N -1.158 107.856 108.800 0.356 0.000 2.432 196 G HA2 -0.232 3.728 3.960 0.001 0.000 0.219 196 G HA3 -0.232 3.728 3.960 0.001 0.000 0.219 196 G C 1.651 176.795 174.900 0.407 0.000 1.135 196 G CA 1.381 46.740 45.100 0.431 0.000 0.767 196 G HN 0.493 nan 8.290 nan 0.000 0.550 197 S N 0.380 116.103 115.700 0.039 0.000 2.694 197 S HA 0.449 4.920 4.470 0.001 0.000 0.225 197 S C 2.587 177.087 174.600 -0.166 0.000 1.012 197 S CA 1.009 58.956 58.200 -0.422 0.000 0.896 197 S CB -0.540 62.118 63.200 -0.903 0.000 0.838 197 S HN 0.442 nan 8.310 nan 0.000 0.604 198 A N 0.723 123.474 122.820 -0.114 0.000 1.940 198 A HA -0.032 4.289 4.320 0.001 0.000 0.219 198 A C 2.061 179.672 177.584 0.046 0.000 1.176 198 A CA 1.637 53.638 52.037 -0.061 0.000 0.631 198 A CB -1.227 17.726 19.000 -0.079 0.000 0.814 198 A HN 0.698 nan 8.150 nan 0.000 0.446 199 Y N -0.710 119.570 120.300 -0.033 0.000 2.337 199 Y HA -0.016 4.534 4.550 0.001 0.000 0.293 199 Y C 1.974 177.910 175.900 0.059 0.000 1.123 199 Y CA 0.991 59.120 58.100 0.047 0.000 1.201 199 Y CB -0.006 38.577 38.460 0.205 0.000 1.011 199 Y HN 0.271 nan 8.280 nan 0.000 0.545 200 L N 1.079 122.319 121.223 0.027 0.000 2.081 200 L HA -0.197 4.144 4.340 0.001 0.000 0.212 200 L C 2.335 179.160 176.870 -0.075 0.000 1.080 200 L CA 2.191 57.008 54.840 -0.038 0.000 0.754 200 L CB -1.033 41.122 42.059 0.161 0.000 0.893 200 L HN 0.239 nan 8.230 nan 0.000 0.433 201 A N -0.827 121.964 122.820 -0.048 0.000 2.067 201 A HA -0.119 4.201 4.320 0.001 0.000 0.219 201 A C 1.981 179.529 177.584 -0.061 0.000 1.158 201 A CA 0.996 53.007 52.037 -0.044 0.000 0.661 201 A CB -0.506 18.466 19.000 -0.046 0.000 0.801 201 A HN 0.470 nan 8.150 nan 0.000 0.452 202 R N -0.236 120.199 120.500 -0.108 0.000 2.313 202 R HA 0.072 4.412 4.340 0.001 0.000 0.199 202 R C 1.103 177.298 176.300 -0.175 0.000 0.958 202 R CA 0.641 56.675 56.100 -0.110 0.000 1.047 202 R CB -0.272 30.005 30.300 -0.038 0.000 0.955 202 R HN 0.755 nan 8.270 nan 0.000 0.481 203 Q N -0.411 119.266 119.800 -0.204 0.000 2.581 203 Q HA 0.046 4.386 4.340 0.001 0.000 0.222 203 Q C 1.638 177.591 176.000 -0.078 0.000 0.904 203 Q CA 0.689 56.384 55.803 -0.180 0.000 0.923 203 Q CB 0.590 29.177 28.738 -0.251 0.000 1.117 203 Q HN 0.211 nan 8.270 nan 0.000 0.618 204 V N -2.907 116.986 119.914 -0.034 0.000 3.578 204 V HA 0.546 4.666 4.120 0.001 0.000 0.290 204 V C 0.549 176.727 176.094 0.140 0.000 1.376 204 V CA 0.288 62.628 62.300 0.067 0.000 1.083 204 V CB -0.074 31.793 31.823 0.073 0.000 0.911 204 V HN 0.357 nan 8.190 nan 0.000 0.433 205 G N 0.414 109.238 108.800 0.040 0.000 2.730 205 G HA2 -0.164 3.797 3.960 0.001 0.000 0.686 205 G HA3 -0.164 3.797 3.960 0.001 0.000 0.686 205 G C -0.004 174.889 174.900 -0.012 0.000 1.343 205 G CA 0.169 45.269 45.100 -0.000 0.000 0.826 205 G HN 0.186 nan 8.290 nan 0.000 0.582 206 Q N -0.105 119.669 119.800 -0.043 0.000 2.124 206 Q HA -0.082 4.258 4.340 0.001 0.000 0.202 206 Q C 2.660 178.633 176.000 -0.046 0.000 0.977 206 Q CA 1.673 57.450 55.803 -0.043 0.000 0.850 206 Q CB -0.133 28.582 28.738 -0.039 0.000 0.901 206 Q HN 0.643 nan 8.270 nan 0.000 0.429 207 K N -0.045 120.292 120.400 -0.106 0.000 2.001 207 K HA -0.048 4.272 4.320 0.001 0.000 0.208 207 K C 2.127 178.706 176.600 -0.036 0.000 1.048 207 K CA 0.910 57.123 56.287 -0.124 0.000 0.932 207 K CB -0.424 31.909 32.500 -0.280 0.000 0.715 207 K HN 0.245 nan 8.250 nan 0.000 0.437 208 F N 1.246 121.192 119.950 -0.007 0.000 2.186 208 F HA -0.176 4.351 4.527 0.001 0.000 0.299 208 F C 2.567 178.346 175.800 -0.034 0.000 1.090 208 F CA 0.447 58.432 58.000 -0.024 0.000 1.307 208 F CB -0.225 38.741 39.000 -0.057 0.000 1.019 208 F HN 0.055 nan 8.300 nan 0.000 0.489 209 A N 0.595 123.503 122.820 0.146 0.000 1.902 209 A HA -0.204 4.116 4.320 0.001 0.000 0.217 209 A C 2.126 179.733 177.584 0.038 0.000 1.181 209 A CA 1.532 53.622 52.037 0.089 0.000 0.623 209 A CB -0.667 18.342 19.000 0.016 0.000 0.818 209 A HN 0.286 nan 8.150 nan 0.000 0.443 210 R N -0.644 119.821 120.500 -0.059 0.000 2.096 210 R HA -0.146 4.194 4.340 0.001 0.000 0.235 210 R C 2.331 178.586 176.300 -0.074 0.000 1.127 210 R CA 1.484 57.421 56.100 -0.272 0.000 0.968 210 R CB -0.292 29.959 30.300 -0.081 0.000 0.861 210 R HN 0.818 nan 8.270 nan 0.000 0.440 211 E N 1.068 121.356 120.200 0.147 0.000 2.031 211 E HA -0.220 4.131 4.350 0.001 0.000 0.193 211 E C 1.907 178.644 176.600 0.228 0.000 0.994 211 E CA 1.350 57.900 56.400 0.249 0.000 0.800 211 E CB -0.071 29.803 29.700 0.290 0.000 0.752 211 E HN 0.283 nan 8.360 nan 0.000 0.447 212 I N 0.037 120.697 120.570 0.150 0.000 2.208 212 I HA -0.262 3.909 4.170 0.001 0.000 0.245 212 I C 2.053 178.214 176.117 0.074 0.000 1.097 212 I CA 1.108 62.456 61.300 0.080 0.000 1.363 212 I CB -0.209 37.743 38.000 -0.081 0.000 1.051 212 I HN 0.143 nan 8.210 nan 0.000 0.413 213 F N -0.241 119.664 119.950 -0.075 0.000 2.149 213 F HA -0.049 4.479 4.527 0.001 0.000 0.294 213 F C 2.162 177.988 175.800 0.044 0.000 1.095 213 F CA 1.375 59.331 58.000 -0.074 0.000 1.276 213 F CB -0.692 38.193 39.000 -0.192 0.000 1.023 213 F HN -0.096 nan 8.300 nan 0.000 0.480 214 F N -0.841 119.268 119.950 0.264 0.000 2.186 214 F HA -0.182 4.345 4.527 0.001 0.000 0.299 214 F C 1.872 177.748 175.800 0.128 0.000 1.090 214 F CA 0.473 58.574 58.000 0.169 0.000 1.307 214 F CB -0.293 38.783 39.000 0.126 0.000 1.019 214 F HN -0.081 nan 8.300 nan 0.000 0.489 215 L N -0.757 120.656 121.223 0.317 0.000 2.416 215 L HA 0.263 4.603 4.340 0.001 0.000 0.216 215 L C 1.774 178.733 176.870 0.150 0.000 1.098 215 L CA 0.792 55.756 54.840 0.208 0.000 0.840 215 L CB -0.711 41.464 42.059 0.194 0.000 0.981 215 L HN 0.192 nan 8.230 nan 0.000 0.462 216 G N 0.689 109.573 108.800 0.140 0.000 2.283 216 G HA2 -0.346 3.614 3.960 0.001 0.000 0.280 216 G HA3 -0.346 3.614 3.960 0.001 0.000 0.280 216 G C 0.533 175.484 174.900 0.085 0.000 1.029 216 G CA 0.229 45.374 45.100 0.076 0.000 0.840 216 G HN 0.317 nan 8.290 nan 0.000 0.505 217 R N -0.320 120.243 120.500 0.105 0.000 2.738 217 R HA 0.391 4.732 4.340 0.001 0.000 0.268 217 R C 0.490 176.758 176.300 -0.053 0.000 1.062 217 R CA 0.333 56.405 56.100 -0.048 0.000 1.158 217 R CB 0.314 30.458 30.300 -0.260 0.000 1.046 217 R HN 0.175 nan 8.270 nan 0.000 0.493 218 T N 2.372 116.862 114.554 -0.107 0.000 2.832 218 T HA 0.240 4.590 4.350 0.001 0.000 0.296 218 T C -0.741 173.794 174.700 -0.274 0.000 0.968 218 T CA 0.047 62.141 62.100 -0.011 0.000 1.107 218 T CB 0.157 69.077 68.868 0.086 0.000 0.916 218 T HN 0.238 nan 8.240 nan 0.000 0.517 219 Y N 1.156 121.528 120.300 0.120 0.000 2.487 219 Y HA 0.497 5.048 4.550 0.001 0.000 0.337 219 Y C 1.263 177.239 175.900 0.128 0.000 1.076 219 Y CA -1.120 57.037 58.100 0.094 0.000 1.115 219 Y CB 1.262 39.765 38.460 0.071 0.000 1.235 219 Y HN 0.663 nan 8.280 nan 0.000 0.468 220 T N -1.926 112.744 114.554 0.194 0.000 2.881 220 T HA 0.536 4.887 4.350 0.001 0.000 0.278 220 T C 1.234 176.049 174.700 0.193 0.000 0.982 220 T CA -0.219 61.960 62.100 0.131 0.000 0.989 220 T CB 1.400 70.283 68.868 0.024 0.000 1.058 220 T HN 0.784 nan 8.240 nan 0.000 0.529 221 A N 0.549 123.479 122.820 0.184 0.000 1.892 221 A HA -0.128 4.193 4.320 0.001 0.000 0.218 221 A C 2.250 179.845 177.584 0.019 0.000 1.188 221 A CA 2.183 54.304 52.037 0.140 0.000 0.631 221 A CB -1.326 17.723 19.000 0.083 0.000 0.822 221 A HN 0.953 nan 8.150 nan 0.000 0.447 222 E N -0.045 120.169 120.200 0.022 0.000 2.153 222 E HA -0.180 4.171 4.350 0.001 0.000 0.194 222 E C 2.137 178.751 176.600 0.022 0.000 0.988 222 E CA 1.669 58.095 56.400 0.042 0.000 0.811 222 E CB -0.345 29.369 29.700 0.024 0.000 0.746 222 E HN 0.739 nan 8.360 nan 0.000 0.466 223 Q N -0.987 118.816 119.800 0.004 0.000 2.079 223 Q HA -0.099 4.242 4.340 0.001 0.000 0.200 223 Q C 2.005 177.917 176.000 -0.146 0.000 0.974 223 Q CA 1.377 57.162 55.803 -0.029 0.000 0.840 223 Q CB -0.105 28.690 28.738 0.095 0.000 0.898 223 Q HN 0.329 nan 8.270 nan 0.000 0.430 224 M N -0.402 119.079 119.600 -0.199 0.000 2.213 224 M HA -0.152 4.328 4.480 0.001 0.000 0.263 224 M C 1.961 178.121 176.300 -0.234 0.000 1.062 224 M CA 1.514 56.595 55.300 -0.365 0.000 1.105 224 M CB -0.809 31.335 32.600 -0.760 0.000 1.385 224 M HN 0.291 nan 8.290 nan 0.000 0.417 225 H N 0.534 119.468 119.070 -0.226 0.000 2.363 225 H HA -0.047 4.509 4.556 0.001 0.000 0.301 225 H C 1.931 177.181 175.328 -0.130 0.000 1.074 225 H CA 1.649 57.605 56.048 -0.152 0.000 1.354 225 H CB 0.149 29.848 29.762 -0.105 0.000 1.397 225 H HN 0.232 nan 8.280 nan 0.000 0.516 226 Q N -0.061 119.583 119.800 -0.259 0.000 2.119 226 Q HA -0.100 4.241 4.340 0.001 0.000 0.201 226 Q C 2.386 178.215 176.000 -0.285 0.000 0.972 226 Q CA 1.340 56.963 55.803 -0.299 0.000 0.847 226 Q CB -0.152 28.471 28.738 -0.192 0.000 0.903 226 Q HN 0.587 nan 8.270 nan 0.000 0.433 227 M N -1.431 117.961 119.600 -0.346 0.000 2.319 227 M HA -0.033 4.447 4.480 0.001 0.000 0.265 227 M C 1.013 177.207 176.300 -0.178 0.000 1.068 227 M CA 1.297 56.354 55.300 -0.405 0.000 1.118 227 M CB 0.183 32.415 32.600 -0.615 0.000 1.395 227 M HN 0.434 nan 8.290 nan 0.000 0.435 228 G N -0.881 107.813 108.800 -0.177 0.000 2.184 228 G HA2 -0.160 3.800 3.960 0.001 0.000 0.206 228 G HA3 -0.160 3.800 3.960 0.001 0.000 0.206 228 G C 0.685 175.526 174.900 -0.099 0.000 0.995 228 G CA 0.189 45.222 45.100 -0.112 0.000 0.651 228 G HN 0.514 nan 8.290 nan 0.000 0.511 229 A N -0.718 122.026 122.820 -0.127 0.000 2.169 229 A HA 0.714 5.034 4.320 0.001 0.000 0.210 229 A C 0.891 178.457 177.584 -0.031 0.000 1.168 229 A CA 1.223 53.205 52.037 -0.092 0.000 0.813 229 A CB 0.554 19.496 19.000 -0.097 0.000 0.861 229 A HN 0.985 nan 8.150 nan 0.000 0.481 230 V N 0.980 120.848 119.914 -0.078 0.000 2.448 230 V HA 0.167 4.287 4.120 0.001 0.000 0.295 230 V C 0.411 176.552 176.094 0.078 0.000 1.025 230 V CA -0.497 61.772 62.300 -0.052 0.000 0.859 230 V CB 1.376 33.109 31.823 -0.150 0.000 0.988 230 V HN 0.499 nan 8.190 nan 0.000 0.431 231 N N 2.638 121.356 118.700 0.030 0.000 2.207 231 N HA 0.263 5.004 4.740 0.001 0.000 0.182 231 N C 0.284 175.840 175.510 0.078 0.000 1.020 231 N CA 1.166 54.290 53.050 0.124 0.000 0.858 231 N CB 0.143 38.718 38.487 0.146 0.000 0.991 231 N HN 0.833 nan 8.380 nan 0.000 0.427 232 A N -0.730 121.969 122.820 -0.201 0.000 2.605 232 A HA 0.569 4.890 4.320 0.001 0.000 0.294 232 A C -1.496 175.863 177.584 -0.375 0.000 1.062 232 A CA -0.624 51.193 52.037 -0.367 0.000 0.682 232 A CB 0.984 19.886 19.000 -0.163 0.000 1.278 232 A HN -0.130 nan 8.150 nan 0.000 0.410 233 V N 0.670 120.354 119.914 -0.383 0.000 2.547 233 V HA 0.829 4.950 4.120 0.001 0.000 0.299 233 V C 0.522 176.505 176.094 -0.186 0.000 1.040 233 V CA 0.278 62.431 62.300 -0.245 0.000 0.913 233 V CB 1.450 33.143 31.823 -0.216 0.000 0.992 233 V HN 1.680 nan 8.190 nan 0.000 0.449 234 A N 2.848 125.578 122.820 -0.151 0.000 2.515 234 A HA 0.773 5.094 4.320 0.001 0.000 0.296 234 A C -0.554 176.977 177.584 -0.089 0.000 1.094 234 A CA -0.753 51.211 52.037 -0.121 0.000 0.718 234 A CB 1.208 20.119 19.000 -0.149 0.000 1.307 234 A HN 0.669 nan 8.150 nan 0.000 0.408 235 E N 0.666 120.826 120.200 -0.066 0.000 2.452 235 E HA -0.042 4.308 4.350 0.001 0.000 0.261 235 E C 0.762 177.344 176.600 -0.029 0.000 0.987 235 E CA 0.389 56.765 56.400 -0.040 0.000 0.926 235 E CB 0.404 30.086 29.700 -0.029 0.000 0.934 235 E HN 0.812 nan 8.360 nan 0.000 0.452 236 H N 3.463 122.460 119.070 -0.121 0.000 2.321 236 H HA -0.214 4.342 4.556 0.001 0.000 0.295 236 H C 1.686 176.931 175.328 -0.139 0.000 1.102 236 H CA 2.717 58.675 56.048 -0.151 0.000 1.266 236 H CB 0.168 29.852 29.762 -0.130 0.000 1.363 236 H HN 0.569 nan 8.280 nan 0.000 0.492 237 A N 0.039 122.829 122.820 -0.050 0.000 2.119 237 A HA -0.061 4.260 4.320 0.001 0.000 0.217 237 A C 1.722 179.253 177.584 -0.088 0.000 1.153 237 A CA 1.413 53.404 52.037 -0.076 0.000 0.692 237 A CB -0.089 18.921 19.000 0.017 0.000 0.799 237 A HN 0.705 nan 8.150 nan 0.000 0.458 238 E N -0.837 119.312 120.200 -0.085 0.000 2.501 238 E HA 0.126 4.476 4.350 0.001 0.000 0.201 238 E C 1.277 177.821 176.600 -0.093 0.000 1.016 238 E CA -0.337 56.023 56.400 -0.066 0.000 0.920 238 E CB 0.107 29.780 29.700 -0.045 0.000 1.023 238 E HN 0.432 nan 8.360 nan 0.000 0.474 239 L N 1.756 122.889 121.223 -0.151 0.000 2.043 239 L HA -0.221 4.120 4.340 0.001 0.000 0.212 239 L C 1.859 178.664 176.870 -0.108 0.000 1.075 239 L CA 2.010 56.753 54.840 -0.162 0.000 0.752 239 L CB -0.051 41.872 42.059 -0.226 0.000 0.891 239 L HN 0.054 nan 8.230 nan 0.000 0.432 240 E N -1.652 118.520 120.200 -0.047 0.000 2.158 240 E HA -0.124 4.227 4.350 0.001 0.000 0.191 240 E C 1.924 178.562 176.600 0.064 0.000 0.982 240 E CA 1.244 57.677 56.400 0.056 0.000 0.823 240 E CB -0.159 29.643 29.700 0.171 0.000 0.766 240 E HN 0.523 nan 8.360 nan 0.000 0.468 241 T N 1.212 115.780 114.554 0.022 0.000 2.684 241 T HA -0.152 4.199 4.350 0.001 0.000 0.267 241 T C 2.132 176.843 174.700 0.018 0.000 1.036 241 T CA 1.210 63.318 62.100 0.014 0.000 1.148 241 T CB -0.219 68.647 68.868 -0.004 0.000 0.863 241 T HN -0.015 nan 8.240 nan 0.000 0.436 242 V N 1.283 121.191 119.914 -0.010 0.000 2.307 242 V HA -0.060 4.061 4.120 0.001 0.000 0.245 242 V C 2.902 178.982 176.094 -0.024 0.000 1.045 242 V CA 1.867 64.163 62.300 -0.007 0.000 1.024 242 V CB -1.438 30.324 31.823 -0.102 0.000 0.651 242 V HN 0.594 nan 8.190 nan 0.000 0.449 243 G N 0.014 108.761 108.800 -0.088 0.000 2.476 243 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 243 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 243 G C 1.604 176.554 174.900 0.084 0.000 1.164 243 G CA 1.241 46.315 45.100 -0.043 0.000 0.768 243 G HN 0.469 nan 8.290 nan 0.000 0.560 244 L N -0.225 121.043 121.223 0.075 0.000 2.093 244 L HA -0.078 4.262 4.340 0.001 0.000 0.208 244 L C 2.932 179.815 176.870 0.022 0.000 1.085 244 L CA 1.343 56.192 54.840 0.016 0.000 0.755 244 L CB -0.294 41.718 42.059 -0.077 0.000 0.904 244 L HN 0.271 nan 8.230 nan 0.000 0.435 245 Q N -0.370 119.483 119.800 0.087 0.000 2.046 245 Q HA -0.211 4.129 4.340 0.001 0.000 0.200 245 Q C 1.922 178.033 176.000 0.185 0.000 0.975 245 Q CA 1.876 57.747 55.803 0.113 0.000 0.836 245 Q CB -0.360 28.465 28.738 0.145 0.000 0.896 245 Q HN 0.349 nan 8.270 nan 0.000 0.428 246 W N 0.426 121.704 121.300 -0.036 0.000 2.318 246 W HA -0.119 4.542 4.660 0.001 0.000 0.313 246 W C 2.468 178.970 176.519 -0.028 0.000 1.221 246 W CA 1.778 59.106 57.345 -0.028 0.000 1.266 246 W CB -1.167 28.279 29.460 -0.022 0.000 1.150 246 W HN 0.322 nan 8.180 nan 0.000 0.496 247 A N -0.023 122.917 122.820 0.200 0.000 1.902 247 A HA -0.020 4.301 4.320 0.001 0.000 0.217 247 A C 2.136 179.736 177.584 0.026 0.000 1.181 247 A CA 2.586 54.681 52.037 0.097 0.000 0.623 247 A CB -1.251 17.794 19.000 0.074 0.000 0.818 247 A HN 0.179 nan 8.150 nan 0.000 0.443 248 A N -0.329 122.487 122.820 -0.006 0.000 1.930 248 A HA -0.147 4.174 4.320 0.001 0.000 0.217 248 A C 1.913 179.478 177.584 -0.033 0.000 1.175 248 A CA 1.603 53.617 52.037 -0.039 0.000 0.627 248 A CB -0.487 18.478 19.000 -0.058 0.000 0.815 248 A HN 0.628 nan 8.150 nan 0.000 0.443 249 E N -0.302 119.875 120.200 -0.038 0.000 2.077 249 E HA -0.158 4.193 4.350 0.001 0.000 0.193 249 E C 1.851 178.417 176.600 -0.057 0.000 0.989 249 E CA 1.301 57.658 56.400 -0.072 0.000 0.800 249 E CB -0.278 29.337 29.700 -0.142 0.000 0.746 249 E HN 0.719 nan 8.360 nan 0.000 0.452 250 I N 1.483 122.034 120.570 -0.032 0.000 2.252 250 I HA -0.245 3.925 4.170 0.001 0.000 0.245 250 I C 1.879 177.990 176.117 -0.010 0.000 1.102 250 I CA 0.720 62.011 61.300 -0.014 0.000 1.385 250 I CB -0.271 37.741 38.000 0.020 0.000 1.064 250 I HN 0.063 nan 8.210 nan 0.000 0.414 251 N N 1.100 119.795 118.700 -0.008 0.000 2.453 251 N HA -0.060 4.680 4.740 0.001 0.000 0.183 251 N C 1.538 177.039 175.510 -0.015 0.000 1.041 251 N CA 1.177 54.222 53.050 -0.009 0.000 0.900 251 N CB -0.074 38.408 38.487 -0.009 0.000 0.961 251 N HN 0.340 nan 8.380 nan 0.000 0.443 252 A N 0.280 123.087 122.820 -0.022 0.000 2.251 252 A HA 0.064 4.384 4.320 0.001 0.000 0.209 252 A C 0.847 178.418 177.584 -0.022 0.000 1.187 252 A CA 0.222 52.245 52.037 -0.023 0.000 0.823 252 A CB 0.187 19.170 19.000 -0.030 0.000 0.846 252 A HN 0.054 nan 8.150 nan 0.000 0.486 253 K N -0.038 120.349 120.400 -0.020 0.000 2.132 253 K HA 0.361 4.682 4.320 0.001 0.000 0.241 253 K C 0.106 176.698 176.600 -0.013 0.000 1.000 253 K CA -0.452 55.825 56.287 -0.018 0.000 0.911 253 K CB 0.976 33.466 32.500 -0.018 0.000 1.093 253 K HN 0.113 nan 8.250 nan 0.000 0.460 254 S N 1.562 117.254 115.700 -0.013 0.000 2.629 254 S HA 0.019 4.489 4.470 0.001 0.000 0.302 254 S C -1.809 172.783 174.600 -0.014 0.000 1.244 254 S CA -1.048 57.145 58.200 -0.012 0.000 1.098 254 S CB 0.136 63.329 63.200 -0.013 0.000 0.858 254 S HN 0.261 nan 8.310 nan 0.000 0.502 255 P HA -0.094 nan 4.420 nan 0.000 0.219 255 P C 1.449 178.733 177.300 -0.027 0.000 1.150 255 P CA 0.687 63.776 63.100 -0.018 0.000 0.814 255 P CB 0.087 31.780 31.700 -0.013 0.000 0.787 256 Q N 0.106 119.892 119.800 -0.024 0.000 2.084 256 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 256 Q C 1.982 177.962 176.000 -0.035 0.000 0.978 256 Q CA 1.870 57.654 55.803 -0.031 0.000 0.844 256 Q CB -0.705 28.017 28.738 -0.026 0.000 0.898 256 Q HN 0.101 nan 8.270 nan 0.000 0.426 257 A N 0.613 123.419 122.820 -0.023 0.000 1.933 257 A HA -0.193 4.127 4.320 0.001 0.000 0.218 257 A C 2.057 179.636 177.584 -0.009 0.000 1.175 257 A CA 1.373 53.402 52.037 -0.013 0.000 0.628 257 A CB -0.444 18.552 19.000 -0.007 0.000 0.814 257 A HN 0.457 nan 8.150 nan 0.000 0.444 258 Q N -0.596 119.195 119.800 -0.016 0.000 2.079 258 Q HA -0.178 4.162 4.340 0.001 0.000 0.200 258 Q C 2.256 178.220 176.000 -0.060 0.000 0.974 258 Q CA 1.708 57.504 55.803 -0.013 0.000 0.840 258 Q CB -0.372 28.357 28.738 -0.015 0.000 0.898 258 Q HN 0.817 nan 8.270 nan 0.000 0.430 259 R N 0.152 120.587 120.500 -0.108 0.000 2.066 259 R HA -0.080 4.261 4.340 0.001 0.000 0.232 259 R C 2.201 178.353 176.300 -0.247 0.000 1.131 259 R CA 1.251 57.203 56.100 -0.246 0.000 0.955 259 R CB -0.033 30.165 30.300 -0.170 0.000 0.851 259 R HN 0.095 nan 8.270 nan 0.000 0.432 260 M N 0.696 120.252 119.600 -0.074 0.000 2.149 260 M HA -0.166 4.315 4.480 0.001 0.000 0.261 260 M C 2.313 178.728 176.300 0.192 0.000 1.064 260 M CA 1.466 56.798 55.300 0.053 0.000 1.102 260 M CB -0.895 31.716 32.600 0.018 0.000 1.369 260 M HN 0.261 nan 8.290 nan 0.000 0.408 261 L N -0.187 121.081 121.223 0.076 0.000 2.072 261 L HA -0.190 4.151 4.340 0.001 0.000 0.205 261 L C 2.685 179.651 176.870 0.160 0.000 1.079 261 L CA 1.177 56.052 54.840 0.058 0.000 0.752 261 L CB -0.566 41.548 42.059 0.092 0.000 0.906 261 L HN 0.304 nan 8.230 nan 0.000 0.436 262 K N 0.428 120.899 120.400 0.117 0.000 2.032 262 K HA -0.207 4.113 4.320 0.001 0.000 0.209 262 K C 2.123 178.867 176.600 0.239 0.000 1.048 262 K CA 1.783 58.159 56.287 0.147 0.000 0.927 262 K CB -0.294 32.119 32.500 -0.145 0.000 0.712 262 K HN 0.139 nan 8.250 nan 0.000 0.441 263 F N 0.691 120.795 119.950 0.256 0.000 2.171 263 F HA -0.186 4.342 4.527 0.001 0.000 0.300 263 F C 2.543 178.488 175.800 0.241 0.000 1.090 263 F CA 0.282 58.460 58.000 0.296 0.000 1.293 263 F CB -0.273 38.928 39.000 0.335 0.000 1.013 263 F HN 0.210 nan 8.300 nan 0.000 0.486 264 A N 0.417 123.425 122.820 0.313 0.000 1.917 264 A HA -0.225 4.095 4.320 0.001 0.000 0.219 264 A C 1.949 179.457 177.584 -0.127 0.000 1.182 264 A CA 1.608 53.529 52.037 -0.195 0.000 0.633 264 A CB -1.328 17.491 19.000 -0.301 0.000 0.819 264 A HN 0.393 nan 8.150 nan 0.000 0.448 265 F N 0.113 120.118 119.950 0.090 0.000 2.206 265 F HA -0.124 4.404 4.527 0.001 0.000 0.298 265 F C 2.214 178.090 175.800 0.128 0.000 1.090 265 F CA 1.129 59.186 58.000 0.095 0.000 1.323 265 F CB -0.169 38.898 39.000 0.112 0.000 1.028 265 F HN 0.196 nan 8.300 nan 0.000 0.492 266 N N 0.439 119.348 118.700 0.348 0.000 2.331 266 N HA -0.106 4.635 4.740 0.001 0.000 0.180 266 N C 1.941 177.560 175.510 0.182 0.000 1.019 266 N CA 0.479 53.697 53.050 0.279 0.000 0.881 266 N CB -0.471 38.216 38.487 0.332 0.000 0.972 266 N HN 0.296 nan 8.380 nan 0.000 0.435 267 L N 0.505 121.794 121.223 0.109 0.000 1.956 267 L HA -0.173 4.167 4.340 0.001 0.000 0.216 267 L C 1.923 178.805 176.870 0.020 0.000 1.073 267 L CA 1.417 56.270 54.840 0.021 0.000 0.762 267 L CB -0.284 41.688 42.059 -0.145 0.000 0.889 267 L HN 0.124 nan 8.230 nan 0.000 0.433 268 L N -0.660 120.569 121.223 0.009 0.000 2.109 268 L HA -0.210 4.131 4.340 0.001 0.000 0.207 268 L C 2.219 179.115 176.870 0.043 0.000 1.086 268 L CA 0.962 55.809 54.840 0.010 0.000 0.760 268 L CB -0.632 41.427 42.059 0.001 0.000 0.910 268 L HN 0.322 nan 8.230 nan 0.000 0.437 269 D N 0.060 120.509 120.400 0.082 0.000 2.182 269 D HA -0.182 4.458 4.640 0.001 0.000 0.201 269 D C 1.185 177.532 176.300 0.079 0.000 0.986 269 D CA 1.244 55.304 54.000 0.099 0.000 0.847 269 D CB -0.105 40.798 40.800 0.172 0.000 0.942 269 D HN 0.273 nan 8.370 nan 0.000 0.467 270 D N -0.762 119.694 120.400 0.094 0.000 2.368 270 D HA 0.240 4.880 4.640 0.001 0.000 0.218 270 D C 1.405 177.738 176.300 0.055 0.000 1.112 270 D CA 0.470 54.536 54.000 0.109 0.000 0.834 270 D CB 0.536 41.441 40.800 0.174 0.000 0.953 270 D HN 0.155 nan 8.370 nan 0.000 0.505 271 G N 1.326 110.144 108.800 0.031 0.000 2.596 271 G HA2 -0.378 3.583 3.960 0.001 0.000 0.295 271 G HA3 -0.378 3.583 3.960 0.001 0.000 0.295 271 G C 1.132 176.028 174.900 -0.006 0.000 1.240 271 G CA 0.268 45.374 45.100 0.011 0.000 0.985 271 G HN 0.331 nan 8.290 nan 0.000 0.555 272 L N 0.390 121.605 121.223 -0.012 0.000 2.131 272 L HA -0.107 4.234 4.340 0.001 0.000 0.210 272 L C 3.153 179.987 176.870 -0.061 0.000 1.092 272 L CA 1.492 56.315 54.840 -0.029 0.000 0.759 272 L CB -0.649 41.396 42.059 -0.024 0.000 0.903 272 L HN 0.423 nan 8.230 nan 0.000 0.435 273 V N -0.219 119.655 119.914 -0.066 0.000 2.358 273 V HA -0.165 3.955 4.120 0.001 0.000 0.246 273 V C 2.602 178.576 176.094 -0.200 0.000 1.047 273 V CA 1.869 64.072 62.300 -0.161 0.000 1.035 273 V CB -1.258 30.485 31.823 -0.134 0.000 0.658 273 V HN 0.550 nan 8.190 nan 0.000 0.452 274 G N -0.948 107.802 108.800 -0.084 0.000 2.402 274 G HA2 -0.314 3.647 3.960 0.001 0.000 0.216 274 G HA3 -0.314 3.647 3.960 0.001 0.000 0.216 274 G C 1.548 176.425 174.900 -0.039 0.000 1.162 274 G CA 0.957 46.032 45.100 -0.041 0.000 0.777 274 G HN 0.535 nan 8.290 nan 0.000 0.539 275 Q N -0.356 119.425 119.800 -0.033 0.000 2.079 275 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 275 Q C 2.520 178.504 176.000 -0.026 0.000 0.974 275 Q CA 1.552 57.355 55.803 0.000 0.000 0.840 275 Q CB -0.267 28.466 28.738 -0.007 0.000 0.898 275 Q HN 0.624 nan 8.270 nan 0.000 0.430 276 Q N 0.082 119.822 119.800 -0.101 0.000 2.061 276 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 276 Q C 2.102 177.972 176.000 -0.217 0.000 0.984 276 Q CA 1.607 57.323 55.803 -0.145 0.000 0.846 276 Q CB -0.093 28.535 28.738 -0.184 0.000 0.902 276 Q HN 0.496 nan 8.270 nan 0.000 0.421 277 L N -0.530 120.486 121.223 -0.346 0.000 2.027 277 L HA -0.146 4.195 4.340 0.001 0.000 0.206 277 L C 2.358 178.962 176.870 -0.443 0.000 1.074 277 L CA 1.028 55.490 54.840 -0.630 0.000 0.745 277 L CB -0.442 40.928 42.059 -1.149 0.000 0.898 277 L HN 0.241 nan 8.230 nan 0.000 0.433 278 F N 0.598 120.369 119.950 -0.298 0.000 2.084 278 F HA -0.211 4.316 4.527 0.001 0.000 0.296 278 F C 2.487 178.262 175.800 -0.042 0.000 1.111 278 F CA 1.330 59.301 58.000 -0.048 0.000 1.224 278 F CB -0.332 38.678 39.000 0.018 0.000 0.991 278 F HN -0.001 nan 8.300 nan 0.000 0.471 279 A N 0.346 123.215 122.820 0.082 0.000 1.948 279 A HA -0.162 4.158 4.320 0.001 0.000 0.220 279 A C 2.468 179.986 177.584 -0.111 0.000 1.177 279 A CA 1.887 53.910 52.037 -0.023 0.000 0.636 279 A CB -1.895 17.114 19.000 0.015 0.000 0.815 279 A HN 0.542 nan 8.150 nan 0.000 0.449 280 G N -0.628 108.092 108.800 -0.134 0.000 2.442 280 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 280 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 280 G C 1.389 176.213 174.900 -0.127 0.000 1.141 280 G CA 1.016 46.037 45.100 -0.132 0.000 0.763 280 G HN 0.511 nan 8.290 nan 0.000 0.554 281 E N 0.904 121.012 120.200 -0.154 0.000 2.072 281 E HA -0.059 4.291 4.350 0.001 0.000 0.191 281 E C 2.942 179.423 176.600 -0.198 0.000 0.985 281 E CA 0.992 57.306 56.400 -0.144 0.000 0.801 281 E CB -0.569 29.057 29.700 -0.122 0.000 0.750 281 E HN 0.369 nan 8.360 nan 0.000 0.452 282 A N 0.895 123.546 122.820 -0.281 0.000 1.902 282 A HA -0.179 4.142 4.320 0.001 0.000 0.217 282 A C 2.475 179.995 177.584 -0.107 0.000 1.181 282 A CA 2.101 54.012 52.037 -0.209 0.000 0.623 282 A CB -1.002 17.882 19.000 -0.193 0.000 0.818 282 A HN 0.232 nan 8.150 nan 0.000 0.443 283 T N -0.805 113.697 114.554 -0.088 0.000 2.665 283 T HA -0.208 4.142 4.350 0.001 0.000 0.268 283 T C 2.093 176.785 174.700 -0.013 0.000 1.035 283 T CA 1.685 63.758 62.100 -0.045 0.000 1.151 283 T CB -0.263 68.572 68.868 -0.055 0.000 0.862 283 T HN 0.527 nan 8.240 nan 0.000 0.438 284 R N 0.357 120.830 120.500 -0.045 0.000 2.073 284 R HA -0.040 4.301 4.340 0.001 0.000 0.234 284 R C 2.477 178.786 176.300 0.016 0.000 1.134 284 R CA 1.323 57.404 56.100 -0.032 0.000 0.952 284 R CB -0.503 29.763 30.300 -0.057 0.000 0.850 284 R HN 0.385 nan 8.270 nan 0.000 0.433 285 L N 0.133 121.343 121.223 -0.022 0.000 2.079 285 L HA -0.175 4.165 4.340 0.001 0.000 0.210 285 L C 2.699 179.573 176.870 0.007 0.000 1.081 285 L CA 1.428 56.258 54.840 -0.016 0.000 0.752 285 L CB -0.527 41.497 42.059 -0.057 0.000 0.896 285 L HN 0.301 nan 8.230 nan 0.000 0.433 286 A N -0.955 121.868 122.820 0.005 0.000 1.930 286 A HA -0.264 4.057 4.320 0.001 0.000 0.217 286 A C 2.190 179.793 177.584 0.032 0.000 1.175 286 A CA 1.208 53.244 52.037 -0.002 0.000 0.627 286 A CB -0.871 18.115 19.000 -0.023 0.000 0.815 286 A HN 0.454 nan 8.150 nan 0.000 0.443 287 Y N 0.270 120.540 120.300 -0.049 0.000 2.193 287 Y HA -0.262 4.289 4.550 0.001 0.000 0.285 287 Y C 2.292 178.178 175.900 -0.023 0.000 1.166 287 Y CA 2.218 60.298 58.100 -0.033 0.000 1.181 287 Y CB -0.296 38.146 38.460 -0.030 0.000 0.976 287 Y HN 0.304 nan 8.280 nan 0.000 0.520 288 M N -0.104 119.576 119.600 0.133 0.000 2.279 288 M HA -0.101 4.379 4.480 0.001 0.000 0.264 288 M C 1.024 177.321 176.300 -0.004 0.000 1.062 288 M CA 1.262 56.601 55.300 0.065 0.000 1.099 288 M CB -0.639 31.999 32.600 0.063 0.000 1.394 288 M HN 0.262 nan 8.290 nan 0.000 0.426 289 T N -2.005 112.530 114.554 -0.032 0.000 2.788 289 T HA 0.047 4.398 4.350 0.001 0.000 0.287 289 T C 0.668 175.335 174.700 -0.055 0.000 1.007 289 T CA -0.685 61.392 62.100 -0.038 0.000 1.005 289 T CB 0.874 69.705 68.868 -0.062 0.000 1.012 289 T HN 0.091 nan 8.240 nan 0.000 0.530 290 D N -0.012 120.386 120.400 -0.003 0.000 2.144 290 D HA -0.087 4.554 4.640 0.001 0.000 0.200 290 D C 1.855 178.108 176.300 -0.079 0.000 0.978 290 D CA 1.316 55.352 54.000 0.059 0.000 0.833 290 D CB -0.355 40.597 40.800 0.253 0.000 0.961 290 D HN 0.900 nan 8.370 nan 0.000 0.470 291 E N 1.053 120.954 120.200 -0.499 0.000 2.065 291 E HA -0.240 4.110 4.350 0.001 0.000 0.201 291 E C 1.960 178.419 176.600 -0.235 0.000 1.016 291 E CA 1.666 57.467 56.400 -0.998 0.000 0.818 291 E CB -0.077 28.972 29.700 -1.086 0.000 0.749 291 E HN 0.174 nan 8.360 nan 0.000 0.453 292 A N 0.201 122.915 122.820 -0.176 0.000 2.015 292 A HA -0.094 4.227 4.320 0.001 0.000 0.219 292 A C 2.335 179.846 177.584 -0.122 0.000 1.163 292 A CA 1.352 53.322 52.037 -0.112 0.000 0.646 292 A CB -0.392 18.506 19.000 -0.170 0.000 0.806 292 A HN 0.239 nan 8.150 nan 0.000 0.448 293 V N -0.057 119.788 119.914 -0.116 0.000 2.270 293 V HA -0.256 3.865 4.120 0.001 0.000 0.245 293 V C 2.473 178.556 176.094 -0.018 0.000 1.043 293 V CA 2.260 64.508 62.300 -0.087 0.000 1.014 293 V CB -0.951 30.843 31.823 -0.047 0.000 0.645 293 V HN 0.715 nan 8.190 nan 0.000 0.447 294 E N 1.325 121.547 120.200 0.035 0.000 2.086 294 E HA -0.240 4.111 4.350 0.001 0.000 0.205 294 E C 2.172 178.749 176.600 -0.039 0.000 1.027 294 E CA 2.243 58.660 56.400 0.028 0.000 0.830 294 E CB -0.952 28.827 29.700 0.132 0.000 0.751 294 E HN 0.498 nan 8.360 nan 0.000 0.456 295 G N -0.260 108.581 108.800 0.068 0.000 2.418 295 G HA2 -0.287 3.674 3.960 0.001 0.000 0.217 295 G HA3 -0.287 3.674 3.960 0.001 0.000 0.217 295 G C 1.751 176.716 174.900 0.108 0.000 1.158 295 G CA 0.796 46.002 45.100 0.177 0.000 0.771 295 G HN 0.200 nan 8.290 nan 0.000 0.545 296 R N -0.039 120.491 120.500 0.049 0.000 2.066 296 R HA -0.045 4.295 4.340 0.001 0.000 0.232 296 R C 2.260 178.626 176.300 0.109 0.000 1.131 296 R CA 1.479 57.609 56.100 0.049 0.000 0.955 296 R CB -0.173 30.097 30.300 -0.050 0.000 0.851 296 R HN 0.223 nan 8.270 nan 0.000 0.432 297 D N 0.216 120.646 120.400 0.050 0.000 2.078 297 D HA -0.140 4.500 4.640 0.001 0.000 0.193 297 D C 1.757 178.082 176.300 0.042 0.000 0.990 297 D CA 1.689 55.711 54.000 0.037 0.000 0.827 297 D CB -0.445 40.358 40.800 0.005 0.000 0.975 297 D HN 0.243 nan 8.370 nan 0.000 0.451 298 A N 0.103 122.932 122.820 0.016 0.000 1.997 298 A HA -0.231 4.090 4.320 0.001 0.000 0.221 298 A C 2.113 179.735 177.584 0.064 0.000 1.172 298 A CA 1.339 53.374 52.037 -0.004 0.000 0.645 298 A CB -1.015 17.937 19.000 -0.080 0.000 0.813 298 A HN 0.318 nan 8.150 nan 0.000 0.454 299 F N 0.016 119.955 119.950 -0.020 0.000 2.259 299 F HA 0.018 4.546 4.527 0.001 0.000 0.298 299 F C 1.810 177.611 175.800 0.000 0.000 1.088 299 F CA 1.224 59.225 58.000 0.001 0.000 1.358 299 F CB -0.071 38.941 39.000 0.021 0.000 1.040 299 F HN 0.138 nan 8.300 nan 0.000 0.505 300 L N -0.430 120.795 121.223 0.004 0.000 2.022 300 L HA -0.154 4.187 4.340 0.001 0.000 0.204 300 L C 2.479 179.285 176.870 -0.107 0.000 1.076 300 L CA 1.204 55.999 54.840 -0.076 0.000 0.749 300 L CB -1.167 40.911 42.059 0.032 0.000 0.903 300 L HN 0.045 nan 8.230 nan 0.000 0.439 301 Q N 0.226 119.992 119.800 -0.055 0.000 2.118 301 Q HA -0.315 4.025 4.340 0.001 0.000 0.211 301 Q C 1.003 176.953 176.000 -0.082 0.000 0.998 301 Q CA 2.304 58.072 55.803 -0.057 0.000 0.872 301 Q CB 0.045 28.759 28.738 -0.039 0.000 0.925 301 Q HN 0.275 nan 8.270 nan 0.000 0.414 302 K N -2.433 117.909 120.400 -0.098 0.000 3.424 302 K HA -0.101 4.220 4.320 0.001 0.000 0.236 302 K C -0.791 175.768 176.600 -0.067 0.000 1.177 302 K CA 0.592 56.812 56.287 -0.112 0.000 0.929 302 K CB -0.644 31.789 32.500 -0.111 0.000 1.554 302 K HN 0.244 nan 8.250 nan 0.000 0.588 303 R N 1.084 121.550 120.500 -0.056 0.000 2.801 303 R HA 0.365 4.706 4.340 0.001 0.000 0.273 303 R C -2.455 173.813 176.300 -0.053 0.000 1.080 303 R CA -1.369 54.699 56.100 -0.053 0.000 1.197 303 R CB -0.339 29.925 30.300 -0.061 0.000 1.109 303 R HN -0.130 nan 8.270 nan 0.000 0.535 304 P HA 0.198 nan 4.420 nan 0.000 0.293 304 P C -2.291 174.903 177.300 -0.176 0.000 1.313 304 P CA -1.581 61.474 63.100 -0.076 0.000 0.787 304 P CB 0.558 32.231 31.700 -0.046 0.000 0.910 305 P HA 0.053 nan 4.420 nan 0.000 0.268 305 P C -0.614 176.286 177.300 -0.666 0.000 1.208 305 P CA 0.325 63.055 63.100 -0.617 0.000 0.777 305 P CB 0.681 31.684 31.700 -1.163 0.000 0.875 306 D N 1.359 121.438 120.400 -0.535 0.000 2.505 306 D HA 0.155 4.796 4.640 0.001 0.000 0.242 306 D C 0.468 176.682 176.300 -0.143 0.000 1.136 306 D CA -0.180 53.636 54.000 -0.307 0.000 0.954 306 D CB -0.419 40.279 40.800 -0.170 0.000 1.002 306 D HN 0.380 nan 8.370 nan 0.000 0.512 307 W N 1.291 122.694 121.300 0.172 0.000 2.848 307 W HA -0.108 4.553 4.660 0.001 0.000 0.241 307 W C 2.050 178.641 176.519 0.121 0.000 1.289 307 W CA -0.309 57.217 57.345 0.303 0.000 1.396 307 W CB -0.315 29.265 29.460 0.201 0.000 1.138 307 W HN 0.245 nan 8.180 nan 0.000 0.677 308 S N 1.153 116.913 115.700 0.099 0.000 2.359 308 S HA -0.229 4.242 4.470 0.001 0.000 0.223 308 S C -0.419 174.073 174.600 -0.180 0.000 1.039 308 S CA 1.263 59.443 58.200 -0.033 0.000 1.042 308 S CB -2.089 61.069 63.200 -0.071 0.000 0.915 308 S HN 0.197 nan 8.310 nan 0.000 0.439 309 P HA 0.105 nan 4.420 nan 0.000 0.226 309 P C -0.279 176.669 177.300 -0.586 0.000 1.153 309 P CA 0.580 63.301 63.100 -0.632 0.000 0.777 309 P CB -0.198 30.925 31.700 -0.962 0.000 0.794 310 F N 0.466 120.451 119.950 0.059 0.000 2.385 310 F HA 0.412 4.939 4.527 0.001 0.000 0.360 310 F C -1.987 173.754 175.800 -0.099 0.000 1.122 310 F CA -3.079 54.928 58.000 0.012 0.000 1.090 310 F CB 0.060 39.120 39.000 0.101 0.000 1.150 310 F HN -0.238 nan 8.300 nan 0.000 0.472 311 P HA 0.254 nan 4.420 nan 0.000 0.274 311 P C -0.637 176.453 177.300 -0.350 0.000 1.237 311 P CA -0.733 62.191 63.100 -0.294 0.000 0.793 311 P CB 0.699 32.103 31.700 -0.494 0.000 0.977 312 R N 1.480 121.886 120.500 -0.157 0.000 2.593 312 R HA 0.228 4.569 4.340 0.001 0.000 0.282 312 R C -0.296 176.033 176.300 0.049 0.000 1.300 312 R CA -0.249 55.827 56.100 -0.041 0.000 1.221 312 R CB -0.760 29.555 30.300 0.026 0.000 1.157 312 R HN 0.492 nan 8.270 nan 0.000 0.555 313 Y N 2.922 123.291 120.300 0.116 0.000 2.702 313 Y HA -0.041 4.509 4.550 0.001 0.000 0.336 313 Y C 0.678 176.671 175.900 0.154 0.000 1.235 313 Y CA 0.190 58.329 58.100 0.066 0.000 1.492 313 Y CB 0.301 38.756 38.460 -0.009 0.000 1.308 313 Y HN 0.383 nan 8.280 nan 0.000 0.589 314 F N 0.000 120.062 119.950 0.187 0.000 2.286 314 F HA 0.000 4.528 4.527 0.001 0.000 0.279 314 F CA 0.000 58.062 58.000 0.103 0.000 1.383 314 F CB 0.000 39.037 39.000 0.062 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574