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 2ch6_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAIYGGVEGG GTRSEVLLVS EDGKILAEAD GLSTNHWLIG TDKCVERINE DATA SEQUENCE MVNRAKRKAG VDPLVPLRSL GLSLSGGDQE DAGRILIEEL RDRFPYLSES DATA SEQUENCE YLITTDAAGS IATATPDGGV VLISGTGSNC RLINPDGSES GCGGWGHMMG DATA SEQUENCE DEGSAYWIAH QAVKIVFDSI DNLEAAPHDI GYVKQAMFHY FQVPDRLGIL DATA SEQUENCE THLYRDFDKC RFAGFCRKIA EGAQQGDPLS RYIFRKAGEM LGRHIVAVLP DATA SEQUENCE EIDPVLFQGK IGLPILCVGS VWKSWELLKE GFLLALTQGR EIQAQNFFSS DATA SEQUENCE FTLMKLRHSS ALGGASLGAR HIGHLLPMDY SANAIAFYSY TFS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.516 177.584 -0.114 0.000 1.274 2 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 2 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 3 A N 2.648 125.380 122.820 -0.147 0.000 2.363 3 A HA 0.693 5.013 4.320 0.000 0.000 0.270 3 A C 0.068 177.383 177.584 -0.447 0.000 1.121 3 A CA -0.222 51.624 52.037 -0.318 0.000 0.800 3 A CB 0.269 19.076 19.000 -0.322 0.000 1.052 3 A HN 1.848 nan 8.150 nan 0.000 0.493 4 I N 2.034 122.232 120.570 -0.620 0.000 2.647 4 I HA 0.608 4.778 4.170 0.000 0.000 0.295 4 I C -2.016 173.725 176.117 -0.626 0.000 1.078 4 I CA -0.813 60.201 61.300 -0.478 0.000 1.048 4 I CB 1.829 39.711 38.000 -0.197 0.000 1.239 4 I HN 0.675 nan 8.210 nan 0.000 0.421 5 Y N 5.483 125.745 120.300 -0.063 0.000 2.332 5 Y HA 0.641 5.191 4.550 0.000 0.000 0.326 5 Y C 0.681 176.559 175.900 -0.037 0.000 0.978 5 Y CA -0.655 57.411 58.100 -0.055 0.000 1.205 5 Y CB 1.975 40.407 38.460 -0.046 0.000 1.131 5 Y HN 0.643 nan 8.280 nan 0.000 0.462 6 G N 0.747 109.588 108.800 0.068 0.000 2.437 6 G HA2 0.641 4.601 3.960 0.000 0.000 0.319 6 G HA3 0.641 4.601 3.960 0.000 0.000 0.319 6 G C -0.477 174.451 174.900 0.047 0.000 1.158 6 G CA -0.753 44.370 45.100 0.039 0.000 0.899 6 G HN 0.835 nan 8.290 nan 0.000 0.502 7 G N -1.599 107.226 108.800 0.041 0.000 2.659 7 G HA2 0.571 4.532 3.960 0.000 0.000 0.296 7 G HA3 0.571 4.532 3.960 0.000 0.000 0.296 7 G C -1.750 173.173 174.900 0.038 0.000 1.369 7 G CA -0.415 44.711 45.100 0.042 0.000 0.937 7 G HN 0.847 nan 8.290 nan 0.000 0.485 8 V N 0.668 120.607 119.914 0.041 0.000 2.577 8 V HA 0.412 4.532 4.120 0.000 0.000 0.303 8 V C -0.302 175.814 176.094 0.037 0.000 1.042 8 V CA -0.793 61.530 62.300 0.038 0.000 0.872 8 V CB 1.782 33.630 31.823 0.041 0.000 0.998 8 V HN 0.896 nan 8.190 nan 0.000 0.423 9 E N 3.397 123.618 120.200 0.035 0.000 2.105 9 E HA 0.607 4.957 4.350 0.000 0.000 0.285 9 E C 0.140 176.760 176.600 0.033 0.000 1.055 9 E CA -0.030 56.391 56.400 0.034 0.000 0.843 9 E CB 0.907 30.627 29.700 0.033 0.000 1.067 9 E HN 0.868 nan 8.360 nan 0.000 0.398 10 G N 1.712 110.533 108.800 0.036 0.000 3.022 10 G HA2 0.577 4.537 3.960 0.000 0.000 0.284 10 G HA3 0.577 4.537 3.960 0.000 0.000 0.284 10 G C 0.551 175.478 174.900 0.045 0.000 1.375 10 G CA -0.203 44.920 45.100 0.038 0.000 0.902 10 G HN 0.808 nan 8.290 nan 0.000 0.538 11 G N -1.636 107.196 108.800 0.053 0.000 2.417 11 G HA2 0.032 3.992 3.960 0.000 0.000 0.233 11 G HA3 0.032 3.992 3.960 0.000 0.000 0.233 11 G C 1.088 176.028 174.900 0.067 0.000 1.103 11 G CA 1.034 46.175 45.100 0.068 0.000 0.647 11 G HN 1.844 nan 8.290 nan 0.000 0.512 12 G N -0.677 108.155 108.800 0.053 0.000 2.546 12 G HA2 0.489 4.449 3.960 0.000 0.000 0.239 12 G HA3 0.489 4.449 3.960 0.000 0.000 0.239 12 G C 1.337 176.263 174.900 0.043 0.000 1.476 12 G CA 1.607 46.736 45.100 0.048 0.000 1.064 12 G HN 1.144 nan 8.290 nan 0.000 0.561 13 T N -2.307 112.268 114.554 0.035 0.000 3.057 13 T HA 0.265 4.615 4.350 0.000 0.000 0.254 13 T C 0.972 175.688 174.700 0.026 0.000 1.094 13 T CA 0.187 62.306 62.100 0.031 0.000 1.088 13 T CB 0.146 69.029 68.868 0.026 0.000 0.934 13 T HN 0.271 nan 8.240 nan 0.000 0.497 14 R N 0.990 121.505 120.500 0.025 0.000 2.534 14 R HA 0.702 5.042 4.340 0.000 0.000 0.301 14 R C -1.002 175.311 176.300 0.022 0.000 0.961 14 R CA -0.326 55.786 56.100 0.021 0.000 0.871 14 R CB 2.070 32.380 30.300 0.017 0.000 1.170 14 R HN 0.071 nan 8.270 nan 0.000 0.446 15 S N 1.094 116.806 115.700 0.019 0.000 2.607 15 S HA 0.483 4.953 4.470 0.000 0.000 0.303 15 S C -0.955 173.654 174.600 0.016 0.000 1.086 15 S CA -0.866 57.346 58.200 0.020 0.000 0.995 15 S CB 2.127 65.339 63.200 0.020 0.000 1.084 15 S HN 0.579 nan 8.310 nan 0.000 0.507 16 E N 0.534 120.745 120.200 0.018 0.000 2.408 16 E HA 0.659 5.009 4.350 0.000 0.000 0.275 16 E C -2.012 174.599 176.600 0.019 0.000 0.935 16 E CA -0.653 55.756 56.400 0.016 0.000 0.775 16 E CB 1.777 31.487 29.700 0.017 0.000 1.277 16 E HN 0.368 nan 8.360 nan 0.000 0.455 17 V N 3.590 123.514 119.914 0.016 0.000 2.638 17 V HA 0.431 4.551 4.120 0.000 0.000 0.306 17 V C -0.733 175.373 176.094 0.021 0.000 1.052 17 V CA -0.666 61.645 62.300 0.018 0.000 0.885 17 V CB 1.610 33.438 31.823 0.009 0.000 0.999 17 V HN 0.572 nan 8.190 nan 0.000 0.424 18 L N 5.413 126.653 121.223 0.029 0.000 2.333 18 L HA 0.585 4.925 4.340 0.000 0.000 0.280 18 L C -0.749 176.139 176.870 0.031 0.000 1.004 18 L CA -0.516 54.344 54.840 0.034 0.000 0.820 18 L CB 1.878 43.965 42.059 0.047 0.000 1.247 18 L HN 0.402 nan 8.230 nan 0.000 0.416 19 L N 4.662 125.899 121.223 0.024 0.000 2.255 19 L HA 0.459 4.799 4.340 0.000 0.000 0.289 19 L C -0.526 176.366 176.870 0.036 0.000 1.046 19 L CA -0.635 54.218 54.840 0.021 0.000 0.816 19 L CB 1.523 43.582 42.059 0.000 0.000 1.197 19 L HN 0.304 nan 8.230 nan 0.000 0.427 20 V N 2.214 122.168 119.914 0.067 0.000 2.435 20 V HA 0.330 4.450 4.120 0.000 0.000 0.290 20 V C 0.530 176.713 176.094 0.148 0.000 1.030 20 V CA -0.563 61.791 62.300 0.090 0.000 0.881 20 V CB 1.724 33.597 31.823 0.083 0.000 0.983 20 V HN 0.898 nan 8.190 nan 0.000 0.445 21 S N 2.597 118.363 115.700 0.110 0.000 2.655 21 S HA 0.210 4.680 4.470 0.000 0.000 0.265 21 S C 1.120 175.848 174.600 0.214 0.000 1.240 21 S CA 0.231 58.505 58.200 0.123 0.000 0.986 21 S CB 0.981 64.217 63.200 0.060 0.000 0.985 21 S HN 0.837 nan 8.310 nan 0.000 0.562 22 E N 0.583 120.910 120.200 0.212 0.000 2.118 22 E HA -0.224 4.126 4.350 0.000 0.000 0.195 22 E C 0.565 177.294 176.600 0.216 0.000 0.992 22 E CA 1.652 58.219 56.400 0.278 0.000 0.804 22 E CB -0.247 29.572 29.700 0.197 0.000 0.741 22 E HN 0.851 nan 8.360 nan 0.000 0.458 23 D N -1.650 118.822 120.400 0.119 0.000 2.491 23 D HA 0.110 4.750 4.640 0.000 0.000 0.228 23 D C 0.998 177.313 176.300 0.025 0.000 1.183 23 D CA 0.497 54.535 54.000 0.063 0.000 0.827 23 D CB 0.410 41.235 40.800 0.041 0.000 0.989 23 D HN 0.340 nan 8.370 nan 0.000 0.494 24 G N 0.630 109.451 108.800 0.034 0.000 2.176 24 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 24 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 24 G C 0.187 175.079 174.900 -0.012 0.000 0.979 24 G CA 0.022 45.117 45.100 -0.009 0.000 0.641 24 G HN 0.461 nan 8.290 nan 0.000 0.530 25 K N 0.280 120.684 120.400 0.007 0.000 2.237 25 K HA 0.523 4.843 4.320 0.000 0.000 0.270 25 K C 0.363 176.973 176.600 0.016 0.000 1.015 25 K CA -0.452 55.837 56.287 0.004 0.000 0.949 25 K CB 1.391 33.897 32.500 0.008 0.000 0.976 25 K HN 0.243 nan 8.250 nan 0.000 0.472 26 I N 3.509 124.088 120.570 0.016 0.000 2.396 26 I HA -0.068 4.102 4.170 0.000 0.000 0.289 26 I C 1.337 177.468 176.117 0.022 0.000 1.056 26 I CA 0.029 61.345 61.300 0.026 0.000 1.365 26 I CB 0.454 38.478 38.000 0.040 0.000 1.407 26 I HN 0.502 nan 8.210 nan 0.000 0.509 27 L N 6.445 127.680 121.223 0.020 0.000 2.202 27 L HA 0.314 4.654 4.340 0.000 0.000 0.205 27 L C 0.831 177.706 176.870 0.008 0.000 1.083 27 L CA 0.396 55.242 54.840 0.011 0.000 0.790 27 L CB -0.067 41.994 42.059 0.004 0.000 0.942 27 L HN 0.744 nan 8.230 nan 0.000 0.452 28 A N 0.086 122.913 122.820 0.011 0.000 2.612 28 A HA 0.618 4.938 4.320 0.000 0.000 0.293 28 A C -1.507 176.084 177.584 0.012 0.000 1.075 28 A CA -0.523 51.518 52.037 0.007 0.000 0.680 28 A CB 1.360 20.360 19.000 -0.000 0.000 1.279 28 A HN 0.137 nan 8.150 nan 0.000 0.411 29 E N 0.380 120.586 120.200 0.009 0.000 2.321 29 E HA 0.728 5.078 4.350 0.000 0.000 0.278 29 E C -0.833 175.769 176.600 0.003 0.000 0.902 29 E CA -0.771 55.635 56.400 0.010 0.000 0.758 29 E CB 2.108 31.818 29.700 0.017 0.000 1.213 29 E HN 1.481 nan 8.360 nan 0.000 0.426 30 A N 3.152 125.974 122.820 0.002 0.000 2.371 30 A HA 0.514 4.834 4.320 0.000 0.000 0.311 30 A C -0.999 176.585 177.584 0.000 0.000 1.068 30 A CA -0.906 51.130 52.037 -0.001 0.000 0.744 30 A CB 1.091 20.088 19.000 -0.005 0.000 1.239 30 A HN 0.676 nan 8.150 nan 0.000 0.435 31 D N 0.761 121.160 120.400 -0.001 0.000 2.329 31 D HA 0.572 5.212 4.640 0.000 0.000 0.246 31 D C 0.355 176.656 176.300 0.001 0.000 1.111 31 D CA 0.373 54.373 54.000 0.001 0.000 0.941 31 D CB 1.778 42.578 40.800 -0.000 0.000 1.169 31 D HN 0.757 nan 8.370 nan 0.000 0.441 32 G N -0.450 108.353 108.800 0.004 0.000 2.695 32 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 32 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 32 G C -0.481 174.425 174.900 0.009 0.000 1.410 32 G CA -0.680 44.423 45.100 0.004 0.000 0.844 32 G HN 0.315 nan 8.290 nan 0.000 0.478 33 L N 0.076 121.305 121.223 0.011 0.000 2.777 33 L HA 0.500 4.840 4.340 0.000 0.000 0.195 33 L C 1.604 178.486 176.870 0.021 0.000 1.190 33 L CA -0.571 54.278 54.840 0.015 0.000 0.933 33 L CB 0.248 42.316 42.059 0.015 0.000 1.758 33 L HN 0.567 nan 8.230 nan 0.000 0.515 34 S N -0.277 115.438 115.700 0.025 0.000 2.573 34 S HA -0.006 4.464 4.470 0.000 0.000 0.297 34 S C 0.246 174.867 174.600 0.036 0.000 1.280 34 S CA 0.019 58.239 58.200 0.033 0.000 1.061 34 S CB -0.108 63.114 63.200 0.037 0.000 0.812 34 S HN 0.654 nan 8.310 nan 0.000 0.500 35 T N 2.302 116.881 114.554 0.042 0.000 3.416 35 T HA 0.313 4.663 4.350 0.000 0.000 0.245 35 T C -0.310 174.430 174.700 0.066 0.000 1.081 35 T CA -0.817 61.311 62.100 0.048 0.000 1.190 35 T CB -0.555 68.337 68.868 0.039 0.000 1.068 35 T HN 0.607 nan 8.240 nan 0.000 0.580 36 N N 1.964 120.706 118.700 0.070 0.000 2.469 36 N HA 0.066 4.806 4.740 0.000 0.000 0.253 36 N C 1.170 176.715 175.510 0.059 0.000 0.970 36 N CA -0.404 52.693 53.050 0.079 0.000 0.940 36 N CB 0.879 39.416 38.487 0.083 0.000 1.128 36 N HN 0.632 nan 8.380 nan 0.000 0.503 37 H N 2.823 121.882 119.070 -0.017 0.000 2.495 37 H HA -0.053 4.503 4.556 0.000 0.000 0.287 37 H C 0.837 176.134 175.328 -0.052 0.000 1.033 37 H CA 0.531 56.529 56.048 -0.082 0.000 1.307 37 H CB -0.149 29.500 29.762 -0.189 0.000 1.401 37 H HN 0.620 nan 8.280 nan 0.000 0.555 38 W N 1.271 122.224 121.300 -0.578 0.000 2.354 38 W HA -0.076 4.584 4.660 0.000 0.000 0.315 38 W C 2.785 179.225 176.519 -0.131 0.000 1.206 38 W CA 0.612 57.744 57.345 -0.354 0.000 1.290 38 W CB -0.195 29.084 29.460 -0.301 0.000 1.152 38 W HN 0.133 nan 8.180 nan 0.000 0.489 39 L N -0.543 120.780 121.223 0.166 0.000 2.313 39 L HA -0.016 4.324 4.340 0.000 0.000 0.214 39 L C 1.558 178.477 176.870 0.081 0.000 1.119 39 L CA 1.143 56.046 54.840 0.106 0.000 0.809 39 L CB -0.000 42.106 42.059 0.079 0.000 0.933 39 L HN 0.069 nan 8.230 nan 0.000 0.449 40 I N -1.585 119.030 120.570 0.076 0.000 4.655 40 I HA 0.299 4.469 4.170 0.000 0.000 0.333 40 I C 0.658 176.814 176.117 0.065 0.000 1.312 40 I CA 0.451 61.789 61.300 0.064 0.000 1.270 40 I CB 1.048 39.082 38.000 0.056 0.000 1.318 40 I HN 0.207 nan 8.210 nan 0.000 0.456 41 G N 0.823 109.669 108.800 0.076 0.000 2.758 41 G HA2 -0.279 3.681 3.960 0.000 0.000 0.686 41 G HA3 -0.279 3.681 3.960 0.000 0.000 0.686 41 G C 0.608 175.554 174.900 0.078 0.000 1.389 41 G CA 0.006 45.151 45.100 0.075 0.000 0.845 41 G HN 0.264 nan 8.290 nan 0.000 0.572 42 T N -2.733 111.847 114.554 0.043 0.000 2.978 42 T HA 0.031 4.381 4.350 0.000 0.000 0.262 42 T C 1.632 176.335 174.700 0.006 0.000 1.063 42 T CA 1.922 64.020 62.100 -0.004 0.000 1.140 42 T CB -0.096 68.709 68.868 -0.105 0.000 0.886 42 T HN 0.488 nan 8.240 nan 0.000 0.470 43 D N 1.772 122.181 120.400 0.015 0.000 2.092 43 D HA -0.077 4.563 4.640 0.000 0.000 0.193 43 D C 2.224 178.555 176.300 0.052 0.000 0.994 43 D CA 1.076 55.095 54.000 0.031 0.000 0.828 43 D CB -0.159 40.657 40.800 0.027 0.000 0.963 43 D HN 0.306 nan 8.370 nan 0.000 0.450 44 K N 0.424 120.852 120.400 0.047 0.000 2.103 44 K HA -0.079 4.241 4.320 0.000 0.000 0.207 44 K C 2.391 179.017 176.600 0.042 0.000 1.048 44 K CA 0.388 56.703 56.287 0.047 0.000 0.930 44 K CB -0.740 31.786 32.500 0.044 0.000 0.716 44 K HN 0.242 nan 8.250 nan 0.000 0.444 45 C N 0.524 119.849 119.300 0.042 0.000 2.413 45 C HA -0.097 4.363 4.460 0.000 0.000 0.277 45 C C 2.877 177.884 174.990 0.028 0.000 1.228 45 C CA 0.543 59.582 59.018 0.035 0.000 1.731 45 C CB -0.786 26.977 27.740 0.038 0.000 2.042 45 C HN 0.205 nan 8.230 nan 0.000 0.468 46 V N 0.844 120.781 119.914 0.039 0.000 2.282 46 V HA -0.280 3.840 4.120 0.000 0.000 0.249 46 V C 2.324 178.459 176.094 0.069 0.000 1.057 46 V CA 2.254 64.596 62.300 0.070 0.000 1.032 46 V CB -0.823 31.066 31.823 0.110 0.000 0.645 46 V HN 0.612 nan 8.190 nan 0.000 0.447 47 E N -0.267 119.982 120.200 0.082 0.000 2.038 47 E HA -0.220 4.130 4.350 0.000 0.000 0.195 47 E C 2.513 179.080 176.600 -0.055 0.000 1.000 47 E CA 1.354 57.776 56.400 0.037 0.000 0.803 47 E CB -0.209 29.537 29.700 0.077 0.000 0.750 47 E HN 0.520 nan 8.360 nan 0.000 0.448 48 R N 0.234 120.722 120.500 -0.020 0.000 2.092 48 R HA -0.094 4.246 4.340 0.000 0.000 0.231 48 R C 2.413 178.686 176.300 -0.046 0.000 1.119 48 R CA 0.961 57.044 56.100 -0.027 0.000 0.970 48 R CB -0.323 29.976 30.300 -0.001 0.000 0.864 48 R HN 0.211 nan 8.270 nan 0.000 0.440 49 I N 1.345 121.892 120.570 -0.039 0.000 2.142 49 I HA -0.335 3.835 4.170 0.000 0.000 0.240 49 I C 2.577 178.638 176.117 -0.094 0.000 1.078 49 I CA 1.311 62.589 61.300 -0.037 0.000 1.343 49 I CB -0.517 37.483 38.000 0.000 0.000 1.046 49 I HN 0.293 nan 8.210 nan 0.000 0.405 50 N N 0.768 119.345 118.700 -0.205 0.000 2.069 50 N HA -0.281 4.459 4.740 0.000 0.000 0.191 50 N C 1.954 177.302 175.510 -0.270 0.000 1.031 50 N CA 1.544 54.369 53.050 -0.376 0.000 0.852 50 N CB -0.098 37.775 38.487 -1.023 0.000 1.018 50 N HN 0.331 nan 8.380 nan 0.000 0.423 51 E N 0.872 120.943 120.200 -0.216 0.000 2.058 51 E HA -0.195 4.155 4.350 0.000 0.000 0.194 51 E C 2.147 178.700 176.600 -0.079 0.000 0.997 51 E CA 1.145 57.470 56.400 -0.125 0.000 0.801 51 E CB -0.173 29.478 29.700 -0.082 0.000 0.746 51 E HN 0.491 nan 8.360 nan 0.000 0.450 52 M N -0.201 119.362 119.600 -0.062 0.000 2.059 52 M HA -0.186 4.294 4.480 0.000 0.000 0.259 52 M C 2.496 178.775 176.300 -0.035 0.000 1.072 52 M CA 1.252 56.530 55.300 -0.036 0.000 1.117 52 M CB -0.354 32.233 32.600 -0.022 0.000 1.320 52 M HN -0.012 nan 8.290 nan 0.000 0.408 53 V N 1.057 120.946 119.914 -0.042 0.000 2.324 53 V HA -0.301 3.819 4.120 0.000 0.000 0.250 53 V C 2.006 178.077 176.094 -0.038 0.000 1.060 53 V CA 1.845 64.125 62.300 -0.034 0.000 1.042 53 V CB -0.929 30.876 31.823 -0.030 0.000 0.650 53 V HN 0.486 nan 8.190 nan 0.000 0.450 54 N N -0.162 118.505 118.700 -0.056 0.000 2.244 54 N HA -0.150 4.590 4.740 0.000 0.000 0.183 54 N C 1.975 177.466 175.510 -0.032 0.000 1.016 54 N CA 1.261 54.284 53.050 -0.045 0.000 0.866 54 N CB -0.378 38.073 38.487 -0.061 0.000 0.980 54 N HN 0.477 nan 8.380 nan 0.000 0.430 55 R N 0.557 121.038 120.500 -0.032 0.000 2.115 55 R HA 0.094 4.434 4.340 0.000 0.000 0.226 55 R C 1.898 178.187 176.300 -0.017 0.000 1.100 55 R CA 1.034 57.121 56.100 -0.022 0.000 0.980 55 R CB -0.035 30.252 30.300 -0.021 0.000 0.875 55 R HN 0.122 nan 8.270 nan 0.000 0.445 56 A N 0.895 123.704 122.820 -0.018 0.000 1.929 56 A HA -0.103 4.217 4.320 0.000 0.000 0.216 56 A C 1.868 179.443 177.584 -0.015 0.000 1.176 56 A CA 1.215 53.244 52.037 -0.013 0.000 0.628 56 A CB -0.202 18.792 19.000 -0.011 0.000 0.816 56 A HN 0.282 nan 8.150 nan 0.000 0.444 57 K N -0.682 119.706 120.400 -0.020 0.000 2.026 57 K HA -0.135 4.185 4.320 0.000 0.000 0.208 57 K C 2.380 178.969 176.600 -0.018 0.000 1.048 57 K CA 1.524 57.798 56.287 -0.021 0.000 0.929 57 K CB -0.169 32.318 32.500 -0.021 0.000 0.713 57 K HN 0.423 nan 8.250 nan 0.000 0.439 58 R N 1.510 122.000 120.500 -0.016 0.000 2.073 58 R HA -0.147 4.193 4.340 0.000 0.000 0.234 58 R C 2.011 178.304 176.300 -0.012 0.000 1.134 58 R CA 1.721 57.813 56.100 -0.014 0.000 0.952 58 R CB 0.006 30.299 30.300 -0.013 0.000 0.850 58 R HN 0.019 nan 8.270 nan 0.000 0.433 59 K N -0.570 119.824 120.400 -0.011 0.000 2.160 59 K HA -0.145 4.175 4.320 0.000 0.000 0.206 59 K C 1.586 178.181 176.600 -0.008 0.000 1.047 59 K CA 1.598 57.880 56.287 -0.008 0.000 0.930 59 K CB -0.047 32.449 32.500 -0.007 0.000 0.720 59 K HN 0.249 nan 8.250 nan 0.000 0.450 60 A N -0.223 122.591 122.820 -0.011 0.000 2.275 60 A HA 0.249 4.569 4.320 0.000 0.000 0.212 60 A C 1.051 178.627 177.584 -0.014 0.000 1.201 60 A CA 0.559 52.589 52.037 -0.012 0.000 0.843 60 A CB -0.085 18.906 19.000 -0.015 0.000 0.873 60 A HN 0.371 nan 8.150 nan 0.000 0.492 61 G N -0.945 107.846 108.800 -0.014 0.000 2.221 61 G HA2 -0.157 3.803 3.960 0.000 0.000 0.265 61 G HA3 -0.157 3.803 3.960 0.000 0.000 0.265 61 G C -0.073 174.816 174.900 -0.019 0.000 1.041 61 G CA 0.318 45.409 45.100 -0.015 0.000 0.807 61 G HN 0.846 nan 8.290 nan 0.000 0.502 62 V N 0.930 120.832 119.914 -0.021 0.000 2.409 62 V HA 0.371 4.491 4.120 0.000 0.000 0.291 62 V C 0.461 176.541 176.094 -0.023 0.000 1.020 62 V CA -1.134 61.151 62.300 -0.026 0.000 0.848 62 V CB 1.813 33.618 31.823 -0.031 0.000 0.990 62 V HN 0.442 nan 8.190 nan 0.000 0.430 63 D N 7.306 127.691 120.400 -0.025 0.000 2.443 63 D HA 0.078 4.718 4.640 0.000 0.000 0.239 63 D C -1.295 174.993 176.300 -0.020 0.000 1.136 63 D CA -1.188 52.797 54.000 -0.026 0.000 0.879 63 D CB 2.109 42.888 40.800 -0.035 0.000 1.195 63 D HN 0.261 nan 8.370 nan 0.000 0.443 64 P HA -0.155 nan 4.420 nan 0.000 0.220 64 P C 1.323 178.632 177.300 0.016 0.000 1.144 64 P CA 0.529 63.632 63.100 0.005 0.000 0.800 64 P CB 0.326 32.032 31.700 0.009 0.000 0.772 65 L N -1.296 119.903 121.223 -0.040 0.000 2.554 65 L HA 0.053 4.393 4.340 0.000 0.000 0.226 65 L C 0.817 177.663 176.870 -0.040 0.000 1.137 65 L CA 0.324 55.095 54.840 -0.115 0.000 0.863 65 L CB -0.637 41.271 42.059 -0.251 0.000 0.985 65 L HN -0.254 nan 8.230 nan 0.000 0.451 66 V N 2.791 122.702 119.914 -0.005 0.000 2.385 66 V HA 0.286 4.406 4.120 0.000 0.000 0.269 66 V C -1.952 174.160 176.094 0.032 0.000 1.043 66 V CA -1.477 60.828 62.300 0.008 0.000 0.906 66 V CB 0.924 32.733 31.823 -0.023 0.000 0.995 66 V HN 0.091 nan 8.190 nan 0.000 0.467 67 P HA 0.240 nan 4.420 nan 0.000 0.277 67 P C -0.546 176.721 177.300 -0.055 0.000 1.240 67 P CA -0.602 62.513 63.100 0.025 0.000 0.798 67 P CB 0.966 32.694 31.700 0.045 0.000 0.979 68 L N 2.923 124.090 121.223 -0.092 0.000 2.482 68 L HA 0.057 4.397 4.340 0.000 0.000 0.273 68 L C 2.128 178.888 176.870 -0.183 0.000 1.228 68 L CA 0.614 55.359 54.840 -0.159 0.000 0.827 68 L CB -0.540 41.425 42.059 -0.157 0.000 1.099 68 L HN 0.359 nan 8.230 nan 0.000 0.494 69 R N 0.303 120.641 120.500 -0.269 0.000 2.153 69 R HA 0.086 4.426 4.340 0.000 0.000 0.218 69 R C 0.207 176.442 176.300 -0.109 0.000 1.072 69 R CA 0.746 56.714 56.100 -0.221 0.000 0.990 69 R CB -0.385 29.693 30.300 -0.370 0.000 0.889 69 R HN 0.806 nan 8.270 nan 0.000 0.452 70 S N -0.922 114.721 115.700 -0.096 0.000 2.587 70 S HA 0.569 5.039 4.470 0.000 0.000 0.269 70 S C -1.423 173.126 174.600 -0.086 0.000 1.154 70 S CA -1.070 57.103 58.200 -0.045 0.000 0.824 70 S CB 1.820 65.096 63.200 0.127 0.000 1.118 70 S HN 0.015 nan 8.310 nan 0.000 0.462 71 L N 0.891 122.035 121.223 -0.132 0.000 2.528 71 L HA 0.782 5.122 4.340 0.000 0.000 0.267 71 L C -0.314 176.559 176.870 0.004 0.000 0.961 71 L CA 0.183 54.970 54.840 -0.088 0.000 0.866 71 L CB 1.592 43.535 42.059 -0.192 0.000 1.248 71 L HN 1.171 nan 8.230 nan 0.000 0.404 72 G N 5.315 114.138 108.800 0.039 0.000 2.415 72 G HA2 0.568 4.528 3.960 0.000 0.000 0.317 72 G HA3 0.568 4.528 3.960 0.000 0.000 0.317 72 G C -1.142 173.790 174.900 0.053 0.000 1.152 72 G CA -0.418 44.710 45.100 0.046 0.000 0.956 72 G HN 0.500 nan 8.290 nan 0.000 0.458 73 L N 2.303 123.564 121.223 0.063 0.000 2.259 73 L HA 0.355 4.695 4.340 0.000 0.000 0.288 73 L C 0.899 177.791 176.870 0.037 0.000 1.051 73 L CA -0.355 54.520 54.840 0.058 0.000 0.824 73 L CB 1.814 43.916 42.059 0.072 0.000 1.206 73 L HN 0.462 nan 8.230 nan 0.000 0.429 74 S N 5.584 121.305 115.700 0.035 0.000 2.473 74 S HA 0.493 4.963 4.470 0.000 0.000 0.312 74 S C -0.322 174.297 174.600 0.032 0.000 1.087 74 S CA -0.586 57.632 58.200 0.030 0.000 1.077 74 S CB -0.222 62.997 63.200 0.032 0.000 1.065 74 S HN 0.454 nan 8.310 nan 0.000 0.510 75 L N 5.088 126.329 121.223 0.030 0.000 2.277 75 L HA 0.388 4.728 4.340 0.000 0.000 0.284 75 L C 1.006 177.901 176.870 0.041 0.000 1.028 75 L CA -0.670 54.192 54.840 0.036 0.000 0.835 75 L CB 1.333 43.413 42.059 0.034 0.000 1.215 75 L HN 0.712 nan 8.230 nan 0.000 0.425 76 S N 2.123 117.851 115.700 0.046 0.000 2.618 76 S HA 0.390 4.860 4.470 0.000 0.000 0.254 76 S C 1.165 175.807 174.600 0.069 0.000 1.284 76 S CA 0.365 58.594 58.200 0.048 0.000 0.975 76 S CB 0.813 64.039 63.200 0.044 0.000 1.022 76 S HN 1.044 nan 8.310 nan 0.000 0.571 77 G N -0.410 108.434 108.800 0.073 0.000 2.198 77 G HA2 -0.025 3.935 3.960 0.000 0.000 0.257 77 G HA3 -0.025 3.935 3.960 0.000 0.000 0.257 77 G C 0.776 175.738 174.900 0.103 0.000 1.042 77 G CA 0.495 45.658 45.100 0.106 0.000 0.791 77 G HN 1.344 nan 8.290 nan 0.000 0.502 78 G N -0.874 107.962 108.800 0.059 0.000 2.121 78 G HA2 0.355 4.315 3.960 0.000 0.000 0.662 78 G HA3 0.355 4.315 3.960 0.000 0.000 0.662 78 G C 1.333 176.263 174.900 0.050 0.000 1.317 78 G CA 2.496 47.620 45.100 0.040 0.000 1.197 78 G HN 1.957 nan 8.290 nan 0.000 0.642 79 D N -3.592 116.819 120.400 0.018 0.000 4.578 79 D HA -0.148 4.492 4.640 0.000 0.000 0.244 79 D C 1.724 178.069 176.300 0.076 0.000 0.702 79 D CA 3.702 57.722 54.000 0.034 0.000 1.778 79 D CB -1.763 nan 40.800 nan 0.000 1.050 79 D HN 1.907 nan 8.370 nan 0.000 0.397 80 Q N 0.212 120.082 119.800 0.117 0.000 2.963 80 Q HA 0.530 4.870 4.340 0.000 0.000 0.262 80 Q C 0.310 176.379 176.000 0.115 0.000 1.318 80 Q CA 0.520 56.404 55.803 0.134 0.000 1.089 80 Q CB 0.390 nan 28.738 nan 0.000 1.424 80 Q HN 0.680 nan 8.270 nan 0.000 0.560 81 E N 0.711 120.949 120.200 0.064 0.000 3.105 81 E HA 0.138 4.488 4.350 0.000 0.000 0.219 81 E C -0.778 175.815 176.600 -0.011 0.000 1.064 81 E CA -0.154 56.264 56.400 0.030 0.000 1.342 81 E CB 0.730 30.450 29.700 0.034 0.000 1.295 81 E HN 0.674 nan 8.360 nan 0.000 0.438 82 D N -0.287 120.100 120.400 -0.021 0.000 2.368 82 D HA 0.104 4.744 4.640 0.000 0.000 0.218 82 D C 1.307 177.549 176.300 -0.097 0.000 1.112 82 D CA 0.023 53.996 54.000 -0.045 0.000 0.834 82 D CB 0.655 41.444 40.800 -0.019 0.000 0.953 82 D HN 0.184 nan 8.370 nan 0.000 0.505 83 A N 0.419 123.142 122.820 -0.161 0.000 2.239 83 A HA 0.177 4.497 4.320 0.000 0.000 0.209 83 A C 2.186 179.631 177.584 -0.232 0.000 1.171 83 A CA 1.057 52.922 52.037 -0.288 0.000 0.768 83 A CB -0.491 18.137 19.000 -0.619 0.000 0.790 83 A HN 0.260 nan 8.150 nan 0.000 0.478 84 G N -0.061 108.650 108.800 -0.147 0.000 2.402 84 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 84 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 84 G C 1.672 176.506 174.900 -0.110 0.000 1.162 84 G CA 0.490 45.523 45.100 -0.111 0.000 0.777 84 G HN 0.448 nan 8.290 nan 0.000 0.539 85 R N 0.041 120.484 120.500 -0.095 0.000 2.117 85 R HA -0.045 4.295 4.340 0.000 0.000 0.243 85 R C 2.498 178.732 176.300 -0.111 0.000 1.143 85 R CA 1.063 57.111 56.100 -0.087 0.000 0.968 85 R CB -0.583 29.678 30.300 -0.066 0.000 0.863 85 R HN 0.442 nan 8.270 nan 0.000 0.444 86 I N 0.376 120.870 120.570 -0.128 0.000 2.333 86 I HA -0.219 3.951 4.170 0.000 0.000 0.246 86 I C 2.465 178.494 176.117 -0.146 0.000 1.106 86 I CA 0.483 61.703 61.300 -0.134 0.000 1.411 86 I CB -0.148 37.763 38.000 -0.149 0.000 1.082 86 I HN 0.055 nan 8.210 nan 0.000 0.420 87 L N 0.701 121.828 121.223 -0.161 0.000 2.131 87 L HA -0.193 4.147 4.340 0.000 0.000 0.210 87 L C 2.311 179.070 176.870 -0.184 0.000 1.092 87 L CA 1.740 56.492 54.840 -0.148 0.000 0.759 87 L CB -0.175 41.804 42.059 -0.134 0.000 0.903 87 L HN 0.140 nan 8.230 nan 0.000 0.435 88 I N -0.783 119.652 120.570 -0.226 0.000 2.286 88 I HA -0.211 3.959 4.170 0.000 0.000 0.245 88 I C 2.350 178.268 176.117 -0.332 0.000 1.104 88 I CA 0.814 61.885 61.300 -0.382 0.000 1.397 88 I CB -0.132 37.683 38.000 -0.307 0.000 1.072 88 I HN 0.249 nan 8.210 nan 0.000 0.417 89 E N 0.807 120.888 120.200 -0.198 0.000 2.028 89 E HA -0.264 4.086 4.350 0.000 0.000 0.191 89 E C 1.971 178.493 176.600 -0.131 0.000 0.988 89 E CA 1.214 57.528 56.400 -0.145 0.000 0.799 89 E CB -0.096 29.542 29.700 -0.104 0.000 0.755 89 E HN 0.263 nan 8.360 nan 0.000 0.447 90 E N -0.018 120.112 120.200 -0.117 0.000 2.160 90 E HA -0.149 4.201 4.350 0.000 0.000 0.195 90 E C 1.843 178.407 176.600 -0.060 0.000 0.991 90 E CA 0.802 57.151 56.400 -0.086 0.000 0.810 90 E CB -0.150 29.511 29.700 -0.065 0.000 0.742 90 E HN 0.212 nan 8.360 nan 0.000 0.466 91 L N 0.198 121.372 121.223 -0.082 0.000 2.005 91 L HA -0.160 4.180 4.340 0.000 0.000 0.207 91 L C 2.456 179.329 176.870 0.005 0.000 1.072 91 L CA 1.865 56.700 54.840 -0.009 0.000 0.744 91 L CB -0.370 41.576 42.059 -0.188 0.000 0.895 91 L HN 0.189 nan 8.230 nan 0.000 0.433 92 R N -1.002 119.431 120.500 -0.112 0.000 2.323 92 R HA -0.052 4.288 4.340 0.000 0.000 0.198 92 R C 1.391 177.652 176.300 -0.066 0.000 0.988 92 R CA 0.731 56.812 56.100 -0.032 0.000 1.041 92 R CB -0.353 29.942 30.300 -0.010 0.000 0.926 92 R HN 0.333 nan 8.270 nan 0.000 0.476 93 D N 1.523 121.867 120.400 -0.094 0.000 2.214 93 D HA 0.001 4.641 4.640 0.000 0.000 0.217 93 D C 1.759 177.951 176.300 -0.181 0.000 0.973 93 D CA 0.784 54.713 54.000 -0.118 0.000 0.880 93 D CB 0.269 41.001 40.800 -0.113 0.000 1.031 93 D HN 0.178 nan 8.370 nan 0.000 0.468 94 R N -0.708 119.633 120.500 -0.265 0.000 2.075 94 R HA 0.009 4.349 4.340 0.000 0.000 0.226 94 R C 0.378 176.190 176.300 -0.814 0.000 1.114 94 R CA 0.617 56.353 56.100 -0.607 0.000 0.972 94 R CB 0.089 29.905 30.300 -0.808 0.000 0.869 94 R HN 0.160 nan 8.270 nan 0.000 0.437 95 F N 0.327 120.276 119.950 -0.002 0.000 2.564 95 F HA 0.338 4.865 4.527 0.000 0.000 0.361 95 F C -1.892 173.906 175.800 -0.004 0.000 1.161 95 F CA -2.322 55.695 58.000 0.028 0.000 1.198 95 F CB 1.670 40.704 39.000 0.057 0.000 1.424 95 F HN -0.173 nan 8.300 nan 0.000 0.517 96 P HA -0.103 nan 4.420 nan 0.000 0.225 96 P C 0.721 177.814 177.300 -0.345 0.000 1.156 96 P CA 1.266 64.217 63.100 -0.248 0.000 0.787 96 P CB -0.009 31.385 31.700 -0.509 0.000 0.802 97 Y N -1.646 118.723 120.300 0.116 0.000 2.466 97 Y HA 0.123 4.673 4.550 0.000 0.000 0.272 97 Y C 1.940 177.881 175.900 0.070 0.000 1.169 97 Y CA -0.323 57.822 58.100 0.076 0.000 1.285 97 Y CB -0.798 37.698 38.460 0.059 0.000 1.078 97 Y HN -0.123 nan 8.280 nan 0.000 0.523 98 L N -0.766 120.571 121.223 0.189 0.000 1.976 98 L HA -0.042 4.298 4.340 0.000 0.000 0.209 98 L C 0.853 177.744 176.870 0.035 0.000 1.071 98 L CA 1.531 56.452 54.840 0.136 0.000 0.746 98 L CB -0.342 41.842 42.059 0.208 0.000 0.890 98 L HN 0.104 nan 8.230 nan 0.000 0.432 99 S N -2.442 113.250 115.700 -0.014 0.000 2.550 99 S HA 0.321 4.791 4.470 0.000 0.000 0.270 99 S C 0.153 174.656 174.600 -0.163 0.000 1.145 99 S CA -0.579 57.496 58.200 -0.208 0.000 0.852 99 S CB 1.198 64.040 63.200 -0.595 0.000 1.119 99 S HN 0.322 nan 8.310 nan 0.000 0.465 100 E N 0.872 120.982 120.200 -0.150 0.000 2.447 100 E HA 0.214 4.564 4.350 0.000 0.000 0.195 100 E C -0.063 176.507 176.600 -0.050 0.000 1.028 100 E CA 0.047 56.407 56.400 -0.067 0.000 0.876 100 E CB 0.673 30.343 29.700 -0.049 0.000 0.885 100 E HN 0.344 nan 8.360 nan 0.000 0.500 101 S N -0.765 114.839 115.700 -0.160 0.000 2.547 101 S HA 0.500 4.970 4.470 0.000 0.000 0.270 101 S C -1.999 172.458 174.600 -0.238 0.000 1.150 101 S CA -0.660 57.515 58.200 -0.042 0.000 0.850 101 S CB 0.739 63.971 63.200 0.054 0.000 1.118 101 S HN 0.075 nan 8.310 nan 0.000 0.461 102 Y N 1.391 121.741 120.300 0.083 0.000 2.524 102 Y HA 0.770 5.320 4.550 0.000 0.000 0.347 102 Y C -0.830 175.033 175.900 -0.063 0.000 1.005 102 Y CA -0.911 57.203 58.100 0.023 0.000 1.025 102 Y CB 2.000 40.463 38.460 0.004 0.000 1.275 102 Y HN 0.622 nan 8.280 nan 0.000 0.460 103 L N 4.516 125.776 121.223 0.063 0.000 2.439 103 L HA 0.637 4.977 4.340 0.000 0.000 0.270 103 L C -1.164 175.694 176.870 -0.019 0.000 0.972 103 L CA -0.711 54.068 54.840 -0.101 0.000 0.836 103 L CB 1.294 43.225 42.059 -0.214 0.000 1.255 103 L HN 0.541 nan 8.230 nan 0.000 0.404 104 I N 1.524 122.073 120.570 -0.036 0.000 2.371 104 I HA 0.592 4.762 4.170 0.000 0.000 0.290 104 I C -0.226 175.877 176.117 -0.024 0.000 1.028 104 I CA -0.018 61.271 61.300 -0.018 0.000 1.345 104 I CB 1.136 39.121 38.000 -0.026 0.000 1.407 104 I HN 0.511 nan 8.210 nan 0.000 0.501 105 T N 3.681 118.231 114.554 -0.006 0.000 2.887 105 T HA 0.436 4.786 4.350 0.000 0.000 0.288 105 T C 0.294 174.998 174.700 0.007 0.000 1.021 105 T CA -0.560 61.539 62.100 -0.001 0.000 1.000 105 T CB 1.826 70.698 68.868 0.007 0.000 1.034 105 T HN 0.860 nan 8.240 nan 0.000 0.467 106 T N -0.577 113.981 114.554 0.007 0.000 2.766 106 T HA 0.124 4.474 4.350 0.000 0.000 0.295 106 T C 1.321 176.030 174.700 0.016 0.000 1.024 106 T CA -0.372 61.735 62.100 0.012 0.000 1.018 106 T CB 0.516 69.388 68.868 0.007 0.000 1.002 106 T HN 0.732 nan 8.240 nan 0.000 0.532 107 D N 0.462 120.874 120.400 0.019 0.000 2.219 107 D HA -0.117 4.523 4.640 0.000 0.000 0.205 107 D C 2.000 178.311 176.300 0.019 0.000 0.970 107 D CA 1.083 55.097 54.000 0.023 0.000 0.851 107 D CB -0.405 40.411 40.800 0.027 0.000 0.943 107 D HN 0.648 nan 8.370 nan 0.000 0.488 108 A N 1.326 124.153 122.820 0.012 0.000 1.897 108 A HA 0.187 4.507 4.320 0.000 0.000 0.215 108 A C 2.531 180.120 177.584 0.008 0.000 1.181 108 A CA 1.839 53.880 52.037 0.008 0.000 0.620 108 A CB -0.723 18.277 19.000 0.000 0.000 0.821 108 A HN 0.363 nan 8.150 nan 0.000 0.443 109 A N -0.375 122.450 122.820 0.008 0.000 1.898 109 A HA 0.152 4.472 4.320 0.000 0.000 0.216 109 A C 2.380 179.974 177.584 0.018 0.000 1.181 109 A CA 1.853 53.895 52.037 0.009 0.000 0.620 109 A CB -1.323 17.681 19.000 0.006 0.000 0.819 109 A HN 0.676 nan 8.150 nan 0.000 0.442 110 G N -0.576 108.237 108.800 0.022 0.000 2.421 110 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 110 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 110 G C 1.833 176.754 174.900 0.035 0.000 1.171 110 G CA 1.322 46.440 45.100 0.030 0.000 0.775 110 G HN 0.481 nan 8.290 nan 0.000 0.543 111 S N 1.191 116.909 115.700 0.030 0.000 2.351 111 S HA -0.187 4.283 4.470 0.000 0.000 0.220 111 S C 2.333 176.952 174.600 0.033 0.000 1.035 111 S CA 1.746 59.964 58.200 0.031 0.000 1.031 111 S CB -0.360 62.853 63.200 0.022 0.000 0.928 111 S HN 0.503 nan 8.310 nan 0.000 0.433 112 I N 1.961 122.543 120.570 0.020 0.000 2.252 112 I HA 0.021 4.191 4.170 0.000 0.000 0.245 112 I C 2.389 178.527 176.117 0.036 0.000 1.102 112 I CA 1.178 62.486 61.300 0.014 0.000 1.385 112 I CB -1.131 36.863 38.000 -0.010 0.000 1.064 112 I HN 0.176 nan 8.210 nan 0.000 0.414 113 A N 0.565 123.413 122.820 0.047 0.000 2.139 113 A HA -0.166 4.154 4.320 0.000 0.000 0.221 113 A C 2.295 179.975 177.584 0.160 0.000 1.159 113 A CA 2.316 54.405 52.037 0.087 0.000 0.662 113 A CB -1.423 17.616 19.000 0.064 0.000 0.796 113 A HN 0.580 nan 8.150 nan 0.000 0.463 114 T N -0.741 113.887 114.554 0.122 0.000 2.978 114 T HA 0.237 4.587 4.350 0.000 0.000 0.262 114 T C 2.087 176.911 174.700 0.207 0.000 1.063 114 T CA 1.081 63.256 62.100 0.126 0.000 1.140 114 T CB -0.074 68.840 68.868 0.077 0.000 0.886 114 T HN 0.555 nan 8.240 nan 0.000 0.470 115 A N 1.497 124.420 122.820 0.171 0.000 1.956 115 A HA 0.306 4.626 4.320 0.000 0.000 0.212 115 A C 1.303 178.928 177.584 0.069 0.000 1.188 115 A CA 0.516 52.643 52.037 0.150 0.000 0.675 115 A CB 0.001 19.033 19.000 0.053 0.000 0.845 115 A HN 0.503 nan 8.150 nan 0.000 0.455 116 T N -3.219 111.255 114.554 -0.133 0.000 2.896 116 T HA 0.495 4.845 4.350 0.000 0.000 0.297 116 T C -2.440 171.885 174.700 -0.624 0.000 1.108 116 T CA -1.282 60.476 62.100 -0.570 0.000 1.004 116 T CB 2.208 70.892 68.868 -0.306 0.000 1.159 116 T HN -0.053 nan 8.240 nan 0.000 0.499 117 P HA 0.042 nan 4.420 nan 0.000 0.218 117 P C -0.174 177.039 177.300 -0.144 0.000 1.152 117 P CA 1.043 63.952 63.100 -0.319 0.000 0.826 117 P CB 0.194 31.741 31.700 -0.255 0.000 0.790 118 D N -0.309 119.991 120.400 -0.167 0.000 2.475 118 D HA 0.277 4.917 4.640 0.000 0.000 0.286 118 D C 1.246 177.492 176.300 -0.090 0.000 1.205 118 D CA -0.312 53.627 54.000 -0.101 0.000 1.092 118 D CB -0.619 40.124 40.800 -0.095 0.000 1.147 118 D HN -0.062 nan 8.370 nan 0.000 0.575 119 G N -2.166 106.586 108.800 -0.081 0.000 2.516 119 G HA2 0.517 4.477 3.960 0.000 0.000 0.276 119 G HA3 0.517 4.477 3.960 0.000 0.000 0.276 119 G C 0.040 174.892 174.900 -0.080 0.000 1.390 119 G CA 0.247 45.303 45.100 -0.074 0.000 1.050 119 G HN 0.607 nan 8.290 nan 0.000 0.519 120 G N -3.177 105.580 108.800 -0.073 0.000 2.340 120 G HA2 0.485 4.445 3.960 0.000 0.000 0.299 120 G HA3 0.485 4.445 3.960 0.000 0.000 0.299 120 G C -1.987 172.881 174.900 -0.054 0.000 1.291 120 G CA -0.155 44.907 45.100 -0.064 0.000 0.841 120 G HN 1.047 nan 8.290 nan 0.000 0.500 121 V N 0.094 119.987 119.914 -0.036 0.000 2.495 121 V HA 0.611 4.731 4.120 0.000 0.000 0.298 121 V C -0.112 175.975 176.094 -0.011 0.000 1.031 121 V CA -0.705 61.582 62.300 -0.020 0.000 0.871 121 V CB 1.595 33.413 31.823 -0.009 0.000 0.988 121 V HN 0.686 nan 8.190 nan 0.000 0.432 122 V N 6.021 125.934 119.914 -0.001 0.000 2.350 122 V HA 0.434 4.554 4.120 0.000 0.000 0.276 122 V C -0.170 175.944 176.094 0.032 0.000 1.028 122 V CA -0.419 61.882 62.300 0.003 0.000 0.860 122 V CB 1.505 33.330 31.823 0.004 0.000 0.990 122 V HN 0.650 nan 8.190 nan 0.000 0.453 123 L N 6.665 127.916 121.223 0.046 0.000 2.294 123 L HA 0.604 4.944 4.340 0.000 0.000 0.283 123 L C -0.806 176.214 176.870 0.250 0.000 1.015 123 L CA -0.365 54.563 54.840 0.146 0.000 0.831 123 L CB 1.275 43.477 42.059 0.237 0.000 1.217 123 L HN 0.567 nan 8.230 nan 0.000 0.420 124 I N 3.173 123.850 120.570 0.177 0.000 2.377 124 I HA 0.275 4.445 4.170 0.000 0.000 0.293 124 I C 0.009 176.204 176.117 0.130 0.000 0.987 124 I CA -0.261 61.154 61.300 0.192 0.000 1.185 124 I CB 1.940 39.986 38.000 0.077 0.000 1.341 124 I HN 0.447 nan 8.210 nan 0.000 0.455 125 S N 4.141 119.927 115.700 0.143 0.000 2.620 125 S HA 0.684 5.154 4.470 0.000 0.000 0.244 125 S C -0.167 174.411 174.600 -0.036 0.000 1.192 125 S CA -0.423 57.726 58.200 -0.085 0.000 1.148 125 S CB 0.648 63.609 63.200 -0.399 0.000 1.106 125 S HN 0.888 nan 8.310 nan 0.000 0.474 126 G N 1.942 110.750 108.800 0.015 0.000 3.356 126 G HA2 0.285 4.245 3.960 0.000 0.000 0.178 126 G HA3 0.285 4.245 3.960 0.000 0.000 0.178 126 G C 0.927 175.860 174.900 0.055 0.000 1.175 126 G CA 0.204 45.328 45.100 0.040 0.000 0.840 126 G HN 0.482 nan 8.290 nan 0.000 0.658 127 T N 0.562 115.160 114.554 0.073 0.000 2.684 127 T HA 0.090 4.440 4.350 0.000 0.000 0.267 127 T C 1.355 176.136 174.700 0.136 0.000 1.036 127 T CA 1.602 63.769 62.100 0.112 0.000 1.148 127 T CB -0.516 68.405 68.868 0.088 0.000 0.863 127 T HN 0.623 nan 8.240 nan 0.000 0.436 128 G N 0.259 109.110 108.800 0.085 0.000 2.795 128 G HA2 0.589 4.549 3.960 0.000 0.000 0.267 128 G HA3 0.589 4.549 3.960 0.000 0.000 0.267 128 G C -0.781 174.136 174.900 0.028 0.000 1.362 128 G CA -0.225 44.921 45.100 0.077 0.000 1.048 128 G HN 0.516 nan 8.290 nan 0.000 0.547 129 S N -1.088 114.607 115.700 -0.008 0.000 2.579 129 S HA 0.756 5.226 4.470 0.000 0.000 0.272 129 S C -1.207 173.326 174.600 -0.112 0.000 1.141 129 S CA -0.893 57.255 58.200 -0.087 0.000 0.843 129 S CB 2.517 65.608 63.200 -0.183 0.000 1.122 129 S HN 0.820 nan 8.310 nan 0.000 0.468 130 N N -0.763 117.849 118.700 -0.148 0.000 3.171 130 N HA 0.441 5.181 4.740 0.000 0.000 0.239 130 N C -2.220 173.255 175.510 -0.059 0.000 1.275 130 N CA -0.291 52.696 53.050 -0.106 0.000 0.920 130 N CB 1.847 40.278 38.487 -0.093 0.000 1.554 130 N HN 1.044 nan 8.380 nan 0.000 0.504 131 C N 3.065 122.383 119.300 0.029 0.000 2.446 131 C HA 0.725 5.185 4.460 0.000 0.000 0.329 131 C C -1.278 173.739 174.990 0.045 0.000 1.166 131 C CA -0.501 58.562 59.018 0.074 0.000 1.341 131 C CB 0.023 27.880 27.740 0.197 0.000 1.970 131 C HN 0.620 nan 8.230 nan 0.000 0.452 132 R N 4.394 124.907 120.500 0.021 0.000 2.621 132 R HA 0.659 4.999 4.340 0.000 0.000 0.292 132 R C -1.438 174.861 176.300 -0.002 0.000 0.969 132 R CA -0.815 55.287 56.100 0.003 0.000 0.887 132 R CB 2.161 32.455 30.300 -0.010 0.000 1.180 132 R HN 0.678 nan 8.270 nan 0.000 0.450 133 L N 2.927 124.143 121.223 -0.011 0.000 2.313 133 L HA 0.556 4.896 4.340 0.000 0.000 0.283 133 L C -1.287 175.565 176.870 -0.031 0.000 1.013 133 L CA -0.445 54.378 54.840 -0.029 0.000 0.816 133 L CB 1.265 43.300 42.059 -0.039 0.000 1.236 133 L HN 0.492 nan 8.230 nan 0.000 0.419 134 I N 5.082 125.628 120.570 -0.039 0.000 2.410 134 I HA 0.455 4.625 4.170 0.000 0.000 0.286 134 I C 0.076 176.161 176.117 -0.053 0.000 1.009 134 I CA -0.264 61.014 61.300 -0.036 0.000 1.111 134 I CB 1.180 39.165 38.000 -0.025 0.000 1.262 134 I HN 0.576 nan 8.210 nan 0.000 0.443 135 N N 7.285 125.954 118.700 -0.052 0.000 2.381 135 N HA 0.264 5.004 4.740 0.000 0.000 0.254 135 N C -1.623 173.854 175.510 -0.054 0.000 1.264 135 N CA -1.622 51.389 53.050 -0.065 0.000 0.942 135 N CB 0.660 39.112 38.487 -0.058 0.000 1.190 135 N HN 0.218 nan 8.380 nan 0.000 0.495 136 P HA -0.132 nan 4.420 nan 0.000 0.216 136 P C 0.541 177.821 177.300 -0.032 0.000 1.150 136 P CA 1.277 64.348 63.100 -0.049 0.000 0.837 136 P CB 0.122 31.791 31.700 -0.052 0.000 0.786 137 D N -1.781 118.602 120.400 -0.028 0.000 2.363 137 D HA 0.018 4.658 4.640 0.000 0.000 0.220 137 D C 1.507 177.802 176.300 -0.008 0.000 0.994 137 D CA 1.052 55.043 54.000 -0.016 0.000 0.890 137 D CB -0.764 40.028 40.800 -0.014 0.000 0.906 137 D HN 0.276 nan 8.370 nan 0.000 0.530 138 G N 0.101 108.894 108.800 -0.012 0.000 2.232 138 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 138 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 138 G C 0.342 175.239 174.900 -0.006 0.000 0.996 138 G CA 0.261 45.358 45.100 -0.005 0.000 0.626 138 G HN 0.826 nan 8.290 nan 0.000 0.509 139 S N 0.374 116.069 115.700 -0.009 0.000 2.516 139 S HA 0.509 4.979 4.470 0.000 0.000 0.282 139 S C -0.077 174.516 174.600 -0.011 0.000 1.286 139 S CA 0.524 58.720 58.200 -0.007 0.000 1.066 139 S CB 1.907 65.103 63.200 -0.007 0.000 0.884 139 S HN 0.909 nan 8.310 nan 0.000 0.491 140 E N 2.156 122.353 120.200 -0.005 0.000 2.212 140 E HA 0.627 4.977 4.350 0.000 0.000 0.268 140 E C -0.617 175.983 176.600 -0.001 0.000 0.902 140 E CA -0.725 55.671 56.400 -0.007 0.000 0.779 140 E CB 1.638 31.335 29.700 -0.004 0.000 1.172 140 E HN 0.840 nan 8.360 nan 0.000 0.409 141 S N 2.081 117.780 115.700 -0.003 0.000 2.656 141 S HA 0.920 5.390 4.470 0.000 0.000 0.273 141 S C -0.379 174.224 174.600 0.006 0.000 1.168 141 S CA -0.385 57.820 58.200 0.007 0.000 0.817 141 S CB 1.491 64.698 63.200 0.011 0.000 1.146 141 S HN 0.790 nan 8.310 nan 0.000 0.475 142 G N -1.190 107.621 108.800 0.017 0.000 2.682 142 G HA2 0.652 4.612 3.960 0.000 0.000 0.290 142 G HA3 0.652 4.612 3.960 0.000 0.000 0.290 142 G C -1.705 173.218 174.900 0.038 0.000 1.425 142 G CA -0.411 44.697 45.100 0.012 0.000 0.807 142 G HN 1.340 nan 8.290 nan 0.000 0.482 143 C N 0.113 119.439 119.300 0.043 0.000 2.551 143 C HA 0.904 5.364 4.460 0.000 0.000 0.332 143 C C 0.933 175.980 174.990 0.095 0.000 1.139 143 C CA 1.433 60.488 59.018 0.061 0.000 1.328 143 C CB 0.248 27.994 27.740 0.010 0.000 1.903 143 C HN 2.639 nan 8.230 nan 0.000 0.459 144 G N 3.580 112.411 108.800 0.052 0.000 2.542 144 G HA2 0.357 4.317 3.960 0.000 0.000 0.235 144 G HA3 0.357 4.317 3.960 0.000 0.000 0.235 144 G C 0.947 175.440 174.900 -0.678 0.000 1.286 144 G CA 0.897 45.982 45.100 -0.025 0.000 0.904 144 G HN 2.730 nan 8.290 nan 0.000 0.577 145 G N -2.184 106.372 108.800 -0.407 0.000 2.143 145 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 145 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 145 G C 0.790 175.402 174.900 -0.479 0.000 0.991 145 G CA 1.236 46.051 45.100 -0.474 0.000 0.689 145 G HN 1.515 nan 8.290 nan 0.000 0.522 146 W N 0.619 121.952 121.300 0.054 0.000 3.290 146 W HA 0.476 5.136 4.660 0.000 0.000 0.287 146 W C 1.584 178.106 176.519 0.005 0.000 1.288 146 W CA 0.342 57.703 57.345 0.025 0.000 1.725 146 W CB 0.279 29.748 29.460 0.016 0.000 1.103 146 W HN 1.121 nan 8.180 nan 0.000 0.670 147 G N 1.345 110.238 108.800 0.156 0.000 2.796 147 G HA2 -0.334 3.626 3.960 0.000 0.000 0.571 147 G HA3 -0.334 3.626 3.960 0.000 0.000 0.571 147 G C 0.558 175.502 174.900 0.074 0.000 1.370 147 G CA -0.129 45.041 45.100 0.116 0.000 0.856 147 G HN 0.471 nan 8.290 nan 0.000 0.538 148 H N -0.429 118.558 119.070 -0.138 0.000 2.491 148 H HA 0.048 4.604 4.556 0.000 0.000 0.290 148 H C 2.246 177.474 175.328 -0.167 0.000 1.050 148 H CA 1.725 57.586 56.048 -0.312 0.000 1.309 148 H CB -0.201 28.970 29.762 -0.985 0.000 1.392 148 H HN 0.486 nan 8.280 nan 0.000 0.554 149 M N -0.280 118.977 119.600 -0.572 0.000 2.541 149 M HA 0.133 4.613 4.480 0.000 0.000 0.252 149 M C 0.708 176.921 176.300 -0.145 0.000 1.125 149 M CA 0.510 55.576 55.300 -0.389 0.000 1.091 149 M CB 0.340 32.679 32.600 -0.435 0.000 1.420 149 M HN 0.201 nan 8.290 nan 0.000 0.486 150 M N -0.268 119.306 119.600 -0.042 0.000 3.056 150 M HA 0.303 4.783 4.480 0.000 0.000 0.457 150 M C 0.282 176.664 176.300 0.137 0.000 1.407 150 M CA 0.157 55.472 55.300 0.026 0.000 0.797 150 M CB 1.449 34.044 32.600 -0.009 0.000 1.522 150 M HN 0.327 nan 8.290 nan 0.000 0.531 151 G N 0.165 109.070 108.800 0.174 0.000 2.341 151 G HA2 0.018 3.978 3.960 0.000 0.000 0.059 151 G HA3 0.018 3.978 3.960 0.000 0.000 0.059 151 G C -0.830 174.214 174.900 0.241 0.000 0.897 151 G CA -0.010 45.228 45.100 0.231 0.000 1.142 151 G HN 0.078 nan 8.290 nan 0.000 0.433 152 D N 1.173 121.692 120.400 0.200 0.000 2.911 152 D HA -0.106 4.534 4.640 0.000 0.000 0.227 152 D C 0.374 176.713 176.300 0.065 0.000 1.164 152 D CA 1.689 55.781 54.000 0.153 0.000 0.782 152 D CB -0.842 40.091 40.800 0.222 0.000 1.094 152 D HN 0.591 nan 8.370 nan 0.000 0.425 153 E N -0.235 119.919 120.200 -0.077 0.000 2.452 153 E HA 0.340 4.690 4.350 0.000 0.000 0.261 153 E C 1.635 177.836 176.600 -0.665 0.000 0.987 153 E CA 1.200 57.201 56.400 -0.665 0.000 0.926 153 E CB 0.205 29.637 29.700 -0.446 0.000 0.934 153 E HN 0.322 nan 8.360 nan 0.000 0.452 154 G N 2.310 110.452 108.800 -1.097 0.000 2.153 154 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 154 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 154 G C 0.325 175.082 174.900 -0.238 0.000 0.994 154 G CA 0.496 45.249 45.100 -0.579 0.000 0.698 154 G HN 0.691 nan 8.290 nan 0.000 0.521 155 S N -1.264 114.414 115.700 -0.038 0.000 2.758 155 S HA 0.846 5.316 4.470 0.000 0.000 0.292 155 S C 1.790 176.450 174.600 0.100 0.000 1.131 155 S CA 0.303 58.518 58.200 0.025 0.000 0.997 155 S CB 1.675 64.939 63.200 0.107 0.000 1.111 155 S HN 1.563 nan 8.310 nan 0.000 0.552 156 A N 0.093 122.967 122.820 0.091 0.000 1.908 156 A HA -0.055 4.265 4.320 0.000 0.000 0.218 156 A C 1.980 179.669 177.584 0.175 0.000 1.181 156 A CA 1.826 53.917 52.037 0.091 0.000 0.627 156 A CB -1.504 17.552 19.000 0.095 0.000 0.818 156 A HN 0.986 nan 8.150 nan 0.000 0.445 157 Y N -1.727 118.685 120.300 0.187 0.000 2.200 157 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 157 Y C 2.155 178.262 175.900 0.344 0.000 1.137 157 Y CA 1.828 60.103 58.100 0.291 0.000 1.163 157 Y CB -0.472 38.160 38.460 0.287 0.000 0.988 157 Y HN 0.509 nan 8.280 nan 0.000 0.518 158 W N 0.752 122.165 121.300 0.189 0.000 2.388 158 W HA -0.196 4.464 4.660 0.000 0.000 0.294 158 W C 1.857 178.375 176.519 -0.001 0.000 1.212 158 W CA 2.374 59.786 57.345 0.111 0.000 1.271 158 W CB -0.360 29.161 29.460 0.102 0.000 1.126 158 W HN 0.103 nan 8.180 nan 0.000 0.535 159 I N 0.729 121.391 120.570 0.154 0.000 2.142 159 I HA -0.333 3.837 4.170 0.000 0.000 0.240 159 I C 2.692 178.668 176.117 -0.235 0.000 1.078 159 I CA 1.741 62.961 61.300 -0.134 0.000 1.343 159 I CB -1.203 36.634 38.000 -0.272 0.000 1.046 159 I HN 0.072 nan 8.210 nan 0.000 0.405 160 A N -0.193 122.521 122.820 -0.177 0.000 1.883 160 A HA -0.303 4.017 4.320 0.000 0.000 0.217 160 A C 2.358 179.878 177.584 -0.107 0.000 1.186 160 A CA 1.874 53.811 52.037 -0.167 0.000 0.624 160 A CB -1.151 17.720 19.000 -0.215 0.000 0.822 160 A HN 0.527 nan 8.150 nan 0.000 0.444 161 H N -0.693 118.260 119.070 -0.194 0.000 2.387 161 H HA -0.117 4.439 4.556 0.000 0.000 0.299 161 H C 2.098 177.275 175.328 -0.252 0.000 1.099 161 H CA 1.845 57.805 56.048 -0.147 0.000 1.315 161 H CB 0.060 29.649 29.762 -0.288 0.000 1.380 161 H HN 0.452 nan 8.280 nan 0.000 0.513 162 Q N 0.183 119.775 119.800 -0.348 0.000 2.084 162 Q HA -0.081 4.260 4.340 0.000 0.000 0.202 162 Q C 2.518 178.395 176.000 -0.205 0.000 0.978 162 Q CA 1.112 56.675 55.803 -0.401 0.000 0.844 162 Q CB -0.495 27.845 28.738 -0.663 0.000 0.898 162 Q HN 0.515 nan 8.270 nan 0.000 0.426 163 A N 0.716 123.444 122.820 -0.152 0.000 1.865 163 A HA -0.162 4.158 4.320 0.000 0.000 0.217 163 A C 2.236 179.832 177.584 0.020 0.000 1.191 163 A CA 2.200 54.218 52.037 -0.031 0.000 0.623 163 A CB -0.949 18.045 19.000 -0.009 0.000 0.826 163 A HN 0.312 nan 8.150 nan 0.000 0.444 164 V N -1.178 118.729 119.914 -0.013 0.000 2.719 164 V HA -0.053 4.067 4.120 0.000 0.000 0.252 164 V C 2.164 178.198 176.094 -0.100 0.000 1.065 164 V CA 2.684 64.965 62.300 -0.030 0.000 1.086 164 V CB -0.507 31.262 31.823 -0.090 0.000 0.700 164 V HN 0.436 nan 8.190 nan 0.000 0.467 165 K N 1.087 121.349 120.400 -0.231 0.000 2.025 165 K HA 0.031 4.351 4.320 0.000 0.000 0.207 165 K C 1.821 178.420 176.600 -0.002 0.000 1.049 165 K CA 2.278 58.458 56.287 -0.179 0.000 0.933 165 K CB -0.820 31.546 32.500 -0.224 0.000 0.714 165 K HN 0.586 nan 8.250 nan 0.000 0.438 166 I N 0.631 121.194 120.570 -0.011 0.000 2.151 166 I HA -0.293 3.877 4.170 0.000 0.000 0.243 166 I C 2.251 178.401 176.117 0.055 0.000 1.080 166 I CA 1.614 62.929 61.300 0.025 0.000 1.339 166 I CB -0.503 37.510 38.000 0.022 0.000 1.039 166 I HN 0.145 nan 8.210 nan 0.000 0.409 167 V N -0.738 119.221 119.914 0.075 0.000 2.626 167 V HA -0.236 3.884 4.120 0.000 0.000 0.252 167 V C 2.261 178.413 176.094 0.096 0.000 1.067 167 V CA 1.420 63.758 62.300 0.064 0.000 1.081 167 V CB -0.681 31.152 31.823 0.017 0.000 0.686 167 V HN 0.270 nan 8.190 nan 0.000 0.468 168 F N 1.099 121.021 119.950 -0.047 0.000 2.113 168 F HA -0.078 4.449 4.527 0.000 0.000 0.297 168 F C 2.354 178.146 175.800 -0.014 0.000 1.103 168 F CA 2.054 60.038 58.000 -0.026 0.000 1.248 168 F CB -0.165 38.816 39.000 -0.033 0.000 0.999 168 F HN 0.219 nan 8.300 nan 0.000 0.475 169 D N -0.929 119.574 120.400 0.172 0.000 2.269 169 D HA -0.132 4.508 4.640 0.000 0.000 0.208 169 D C 2.249 178.574 176.300 0.041 0.000 0.963 169 D CA 0.958 55.012 54.000 0.090 0.000 0.864 169 D CB -0.342 40.501 40.800 0.071 0.000 0.936 169 D HN 0.138 nan 8.370 nan 0.000 0.505 170 S N 0.035 115.752 115.700 0.028 0.000 2.335 170 S HA -0.072 4.398 4.470 0.000 0.000 0.217 170 S C 2.098 176.693 174.600 -0.010 0.000 1.032 170 S CA 0.535 58.737 58.200 0.003 0.000 0.985 170 S CB -0.222 62.977 63.200 -0.002 0.000 0.896 170 S HN 0.140 nan 8.310 nan 0.000 0.445 171 I N 1.781 122.334 120.570 -0.028 0.000 2.208 171 I HA -0.184 3.986 4.170 0.000 0.000 0.245 171 I C 2.056 178.152 176.117 -0.036 0.000 1.097 171 I CA 1.534 62.807 61.300 -0.044 0.000 1.363 171 I CB -0.512 37.436 38.000 -0.088 0.000 1.051 171 I HN 0.252 nan 8.210 nan 0.000 0.413 172 D N 0.675 121.058 120.400 -0.029 0.000 2.263 172 D HA -0.217 4.423 4.640 0.000 0.000 0.208 172 D C 1.012 177.312 176.300 0.000 0.000 0.971 172 D CA 0.859 54.854 54.000 -0.008 0.000 0.867 172 D CB -0.400 40.411 40.800 0.019 0.000 0.929 172 D HN 0.397 nan 8.370 nan 0.000 0.492 173 N N -0.867 117.833 118.700 0.000 0.000 2.776 173 N HA -0.234 4.506 4.740 0.000 0.000 0.249 173 N C 0.602 176.116 175.510 0.007 0.000 1.111 173 N CA -0.025 53.026 53.050 0.001 0.000 0.711 173 N CB -1.058 37.428 38.487 -0.003 0.000 1.065 173 N HN 0.177 nan 8.380 nan 0.000 0.556 174 L N 0.423 121.655 121.223 0.015 0.000 2.477 174 L HA 0.388 4.728 4.340 0.000 0.000 0.220 174 L C 0.324 177.205 176.870 0.019 0.000 1.106 174 L CA 1.452 56.305 54.840 0.021 0.000 0.851 174 L CB 0.266 42.345 42.059 0.034 0.000 0.994 174 L HN 0.318 nan 8.230 nan 0.000 0.462 175 E N -0.293 119.916 120.200 0.015 0.000 2.506 175 E HA 0.472 4.822 4.350 0.000 0.000 0.308 175 E C -1.285 175.312 176.600 -0.004 0.000 0.931 175 E CA -0.213 56.192 56.400 0.009 0.000 0.800 175 E CB 1.315 31.027 29.700 0.020 0.000 1.292 175 E HN 0.171 nan 8.360 nan 0.000 0.401 176 A N 2.718 125.527 122.820 -0.018 0.000 2.450 176 A HA 0.646 4.967 4.320 0.000 0.000 0.255 176 A C 0.342 177.890 177.584 -0.061 0.000 1.096 176 A CA 0.339 52.355 52.037 -0.036 0.000 0.778 176 A CB 0.573 19.548 19.000 -0.042 0.000 1.031 176 A HN 0.620 nan 8.150 nan 0.000 0.494 177 A N 4.282 127.060 122.820 -0.070 0.000 2.445 177 A HA 0.495 4.815 4.320 0.000 0.000 0.242 177 A C -0.591 176.862 177.584 -0.218 0.000 1.075 177 A CA -0.793 51.177 52.037 -0.113 0.000 0.777 177 A CB -0.244 18.714 19.000 -0.071 0.000 1.013 177 A HN 0.721 nan 8.150 nan 0.000 0.493 178 P HA -0.078 nan 4.420 nan 0.000 0.219 178 P C 0.149 176.912 177.300 -0.895 0.000 1.146 178 P CA 1.521 64.215 63.100 -0.676 0.000 0.808 178 P CB 0.020 31.087 31.700 -1.055 0.000 0.779 179 H N -2.193 116.752 119.070 -0.208 0.000 2.977 179 H HA 0.160 4.716 4.556 0.000 0.000 0.350 179 H C -0.509 174.777 175.328 -0.070 0.000 1.238 179 H CA -0.894 55.084 56.048 -0.117 0.000 1.124 179 H CB 0.802 30.501 29.762 -0.105 0.000 1.866 179 H HN -0.056 nan 8.280 nan 0.000 0.550 180 D N 1.082 121.542 120.400 0.099 0.000 2.488 180 D HA -0.075 4.565 4.640 0.000 0.000 0.238 180 D C 0.908 177.246 176.300 0.064 0.000 1.138 180 D CA -0.102 53.933 54.000 0.057 0.000 0.873 180 D CB 0.828 41.660 40.800 0.054 0.000 1.183 180 D HN 0.272 nan 8.370 nan 0.000 0.458 181 I N 4.136 124.731 120.570 0.042 0.000 2.761 181 I HA -0.066 4.104 4.170 0.000 0.000 0.261 181 I C 2.394 178.539 176.117 0.046 0.000 1.198 181 I CA 0.576 61.898 61.300 0.037 0.000 1.482 181 I CB -1.444 36.563 38.000 0.011 0.000 1.100 181 I HN 0.604 nan 8.210 nan 0.000 0.445 182 G N 0.801 109.633 108.800 0.055 0.000 2.631 182 G HA2 -0.391 3.569 3.960 0.000 0.000 0.219 182 G HA3 -0.391 3.569 3.960 0.000 0.000 0.219 182 G C 1.754 176.690 174.900 0.060 0.000 1.214 182 G CA 1.399 46.532 45.100 0.055 0.000 0.785 182 G HN 0.381 nan 8.290 nan 0.000 0.596 183 Y N 0.984 121.285 120.300 0.003 0.000 2.070 183 Y HA -0.182 4.368 4.550 0.000 0.000 0.280 183 Y C 3.008 178.913 175.900 0.009 0.000 1.148 183 Y CA 2.255 60.356 58.100 0.001 0.000 1.125 183 Y CB -0.582 37.872 38.460 -0.010 0.000 0.975 183 Y HN 0.041 nan 8.280 nan 0.000 0.492 184 V N 1.448 121.457 119.914 0.158 0.000 2.332 184 V HA -0.353 3.767 4.120 0.000 0.000 0.248 184 V C 2.468 178.549 176.094 -0.021 0.000 1.055 184 V CA 2.376 64.729 62.300 0.089 0.000 1.038 184 V CB -0.815 31.090 31.823 0.136 0.000 0.651 184 V HN 0.471 nan 8.190 nan 0.000 0.450 185 K N 0.214 120.565 120.400 -0.081 0.000 2.032 185 K HA -0.330 3.990 4.320 0.000 0.000 0.209 185 K C 2.243 178.653 176.600 -0.315 0.000 1.048 185 K CA 2.355 58.494 56.287 -0.247 0.000 0.927 185 K CB -0.193 32.196 32.500 -0.186 0.000 0.712 185 K HN 0.497 nan 8.250 nan 0.000 0.441 186 Q N 0.694 120.400 119.800 -0.156 0.000 2.079 186 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 186 Q C 1.826 177.785 176.000 -0.069 0.000 0.974 186 Q CA 2.043 57.801 55.803 -0.075 0.000 0.840 186 Q CB -0.479 28.187 28.738 -0.120 0.000 0.898 186 Q HN 0.384 nan 8.270 nan 0.000 0.430 187 A N 0.956 123.666 122.820 -0.183 0.000 1.883 187 A HA -0.236 4.084 4.320 0.000 0.000 0.217 187 A C 2.253 179.963 177.584 0.209 0.000 1.186 187 A CA 1.928 53.964 52.037 -0.002 0.000 0.624 187 A CB -0.898 18.053 19.000 -0.081 0.000 0.822 187 A HN 0.653 nan 8.150 nan 0.000 0.444 188 M N -1.262 118.411 119.600 0.122 0.000 2.082 188 M HA -0.192 4.288 4.480 0.000 0.000 0.258 188 M C 2.090 178.420 176.300 0.050 0.000 1.071 188 M CA 2.236 57.448 55.300 -0.146 0.000 1.103 188 M CB -0.377 32.114 32.600 -0.182 0.000 1.307 188 M HN 0.488 nan 8.290 nan 0.000 0.409 189 F N -1.251 118.757 119.950 0.096 0.000 2.161 189 F HA -0.318 4.209 4.527 0.000 0.000 0.300 189 F C 2.614 178.481 175.800 0.112 0.000 1.089 189 F CA 1.356 59.415 58.000 0.098 0.000 1.282 189 F CB -0.613 38.429 39.000 0.071 0.000 1.010 189 F HN 0.436 nan 8.300 nan 0.000 0.485 190 H N -1.155 118.022 119.070 0.178 0.000 2.284 190 H HA -0.227 4.329 4.556 0.000 0.000 0.304 190 H C 2.270 177.616 175.328 0.029 0.000 1.069 190 H CA 1.860 57.962 56.048 0.090 0.000 1.327 190 H CB -0.438 29.361 29.762 0.061 0.000 1.387 190 H HN 0.283 nan 8.280 nan 0.000 0.498 191 Y N 0.579 120.782 120.300 -0.162 0.000 2.165 191 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 191 Y C 1.618 177.173 175.900 -0.575 0.000 1.155 191 Y CA 1.830 59.672 58.100 -0.430 0.000 1.164 191 Y CB -0.470 37.664 38.460 -0.543 0.000 0.978 191 Y HN 0.098 nan 8.280 nan 0.000 0.513 192 F N 0.383 120.190 119.950 -0.239 0.000 2.797 192 F HA 0.124 4.651 4.527 0.000 0.000 0.302 192 F C 0.829 176.478 175.800 -0.251 0.000 1.130 192 F CA 0.438 58.181 58.000 -0.428 0.000 1.387 192 F CB -0.688 38.014 39.000 -0.497 0.000 1.107 192 F HN -0.053 nan 8.300 nan 0.000 0.577 193 Q N 0.514 120.302 119.800 -0.021 0.000 2.443 193 Q HA -0.152 4.188 4.340 0.000 0.000 0.337 193 Q C -0.937 175.114 176.000 0.086 0.000 1.401 193 Q CA 0.536 56.344 55.803 0.007 0.000 0.943 193 Q CB -1.154 27.547 28.738 -0.062 0.000 1.177 193 Q HN 0.318 nan 8.270 nan 0.000 0.394 194 V N -3.845 116.149 119.914 0.133 0.000 3.040 194 V HA 0.677 4.797 4.120 0.000 0.000 0.312 194 V C -1.928 174.152 176.094 -0.024 0.000 1.115 194 V CA -1.312 61.053 62.300 0.109 0.000 0.998 194 V CB 1.826 33.764 31.823 0.192 0.000 1.042 194 V HN 0.035 nan 8.190 nan 0.000 0.433 195 P HA 0.134 nan 4.420 nan 0.000 0.219 195 P C -0.307 176.597 177.300 -0.660 0.000 1.154 195 P CA 1.223 64.136 63.100 -0.311 0.000 0.826 195 P CB 0.058 31.654 31.700 -0.173 0.000 0.795 196 D N -3.292 116.890 120.400 -0.363 0.000 2.677 196 D HA 0.241 4.881 4.640 0.000 0.000 0.298 196 D C 0.963 177.357 176.300 0.157 0.000 1.250 196 D CA -0.924 52.926 54.000 -0.250 0.000 0.888 196 D CB 0.606 41.311 40.800 -0.158 0.000 1.397 196 D HN -0.350 nan 8.370 nan 0.000 0.461 197 R N -0.573 120.035 120.500 0.180 0.000 2.091 197 R HA -0.040 4.300 4.340 0.000 0.000 0.238 197 R C 1.989 178.423 176.300 0.224 0.000 1.136 197 R CA 1.189 57.361 56.100 0.121 0.000 0.959 197 R CB -0.692 29.347 30.300 -0.435 0.000 0.856 197 R HN 0.423 nan 8.270 nan 0.000 0.437 198 L N -0.308 120.986 121.223 0.119 0.000 2.081 198 L HA -0.177 4.163 4.340 0.000 0.000 0.212 198 L C 2.530 179.489 176.870 0.150 0.000 1.080 198 L CA 1.541 56.456 54.840 0.124 0.000 0.754 198 L CB -0.712 41.382 42.059 0.059 0.000 0.893 198 L HN 0.387 nan 8.230 nan 0.000 0.433 199 G N -0.398 108.489 108.800 0.146 0.000 2.443 199 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 199 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 199 G C 1.455 176.499 174.900 0.241 0.000 1.131 199 G CA 0.333 45.534 45.100 0.168 0.000 0.775 199 G HN 0.255 nan 8.290 nan 0.000 0.547 200 I N 0.615 121.337 120.570 0.253 0.000 2.676 200 I HA 0.008 4.178 4.170 0.000 0.000 0.259 200 I C 2.441 178.643 176.117 0.143 0.000 1.194 200 I CA 0.451 61.848 61.300 0.162 0.000 1.473 200 I CB 0.037 38.153 38.000 0.194 0.000 1.096 200 I HN 0.098 nan 8.210 nan 0.000 0.443 201 L N 0.022 121.374 121.223 0.216 0.000 2.201 201 L HA -0.167 4.173 4.340 0.000 0.000 0.212 201 L C 2.406 179.424 176.870 0.246 0.000 1.105 201 L CA 1.704 56.691 54.840 0.244 0.000 0.775 201 L CB -1.112 41.111 42.059 0.273 0.000 0.913 201 L HN 0.408 nan 8.230 nan 0.000 0.440 202 T N -4.336 110.314 114.554 0.161 0.000 2.904 202 T HA -0.145 4.205 4.350 0.000 0.000 0.267 202 T C 1.644 176.344 174.700 0.002 0.000 1.059 202 T CA 0.665 62.809 62.100 0.075 0.000 1.137 202 T CB -0.374 68.486 68.868 -0.013 0.000 0.879 202 T HN 0.348 nan 8.240 nan 0.000 0.467 203 H N 0.481 119.577 119.070 0.043 0.000 2.563 203 H HA 0.271 4.827 4.556 0.000 0.000 0.272 203 H C 1.413 176.771 175.328 0.050 0.000 1.005 203 H CA 0.579 56.659 56.048 0.053 0.000 1.171 203 H CB 0.158 29.896 29.762 -0.041 0.000 1.351 203 H HN 0.362 nan 8.280 nan 0.000 0.602 204 L N -1.491 119.695 121.223 -0.061 0.000 2.781 204 L HA 0.077 4.417 4.340 0.000 0.000 0.245 204 L C 0.783 177.147 176.870 -0.844 0.000 1.118 204 L CA 0.072 54.608 54.840 -0.506 0.000 0.918 204 L CB 0.421 41.997 42.059 -0.806 0.000 1.246 204 L HN 0.062 nan 8.230 nan 0.000 0.526 205 Y N -1.751 118.528 120.300 -0.035 0.000 3.183 205 Y HA 0.214 4.764 4.550 0.000 0.000 0.200 205 Y C 2.410 178.320 175.900 0.016 0.000 0.912 205 Y CA -0.295 57.776 58.100 -0.049 0.000 1.642 205 Y CB -0.249 38.178 38.460 -0.054 0.000 1.447 205 Y HN -0.241 nan 8.280 nan 0.000 0.421 206 R N 0.713 121.319 120.500 0.176 0.000 2.070 206 R HA -0.095 4.245 4.340 0.000 0.000 0.227 206 R C -0.099 176.246 176.300 0.075 0.000 1.147 206 R CA 2.005 58.162 56.100 0.096 0.000 0.924 206 R CB -0.425 29.909 30.300 0.056 0.000 0.827 206 R HN 0.268 nan 8.270 nan 0.000 0.431 207 D N 0.743 121.159 120.400 0.027 0.000 2.676 207 D HA -0.007 4.633 4.640 0.000 0.000 0.239 207 D C -0.483 175.860 176.300 0.072 0.000 1.213 207 D CA -0.024 53.969 54.000 -0.012 0.000 0.835 207 D CB -0.545 40.153 40.800 -0.169 0.000 1.009 207 D HN 0.058 nan 8.370 nan 0.000 0.479 208 F N 2.123 122.057 119.950 -0.028 0.000 2.529 208 F HA 0.191 4.718 4.527 0.000 0.000 0.365 208 F C 0.221 176.037 175.800 0.027 0.000 1.102 208 F CA -0.391 57.599 58.000 -0.016 0.000 1.271 208 F CB 0.710 39.668 39.000 -0.069 0.000 1.120 208 F HN -0.206 nan 8.300 nan 0.000 0.579 209 D N 5.609 125.577 120.400 -0.720 0.000 2.375 209 D HA 0.115 4.755 4.640 0.000 0.000 0.241 209 D C 0.510 176.386 176.300 -0.706 0.000 1.361 209 D CA -0.433 53.221 54.000 -0.576 0.000 0.995 209 D CB 1.228 41.943 40.800 -0.142 0.000 1.312 209 D HN 0.678 nan 8.370 nan 0.000 0.576 210 K N 2.188 122.057 120.400 -0.886 0.000 2.063 210 K HA -0.182 4.138 4.320 0.000 0.000 0.208 210 K C 1.788 178.377 176.600 -0.018 0.000 1.048 210 K CA 1.714 57.731 56.287 -0.449 0.000 0.928 210 K CB -0.118 32.130 32.500 -0.419 0.000 0.713 210 K HN 0.530 nan 8.250 nan 0.000 0.442 211 C N 0.958 120.230 119.300 -0.047 0.000 2.453 211 C HA -0.000 4.460 4.460 0.000 0.000 0.277 211 C C 2.764 177.833 174.990 0.132 0.000 1.262 211 C CA 0.642 59.691 59.018 0.051 0.000 1.718 211 C CB -0.921 26.827 27.740 0.012 0.000 2.031 211 C HN 0.487 nan 8.230 nan 0.000 0.480 212 R N -0.587 119.990 120.500 0.128 0.000 2.080 212 R HA -0.137 4.203 4.340 0.000 0.000 0.236 212 R C 2.138 178.674 176.300 0.393 0.000 1.137 212 R CA 2.155 58.381 56.100 0.210 0.000 0.943 212 R CB -1.201 29.208 30.300 0.182 0.000 0.846 212 R HN 0.680 nan 8.270 nan 0.000 0.431 213 F N 0.846 120.979 119.950 0.305 0.000 2.102 213 F HA -0.184 4.343 4.527 0.000 0.000 0.298 213 F C 2.305 178.303 175.800 0.330 0.000 1.105 213 F CA 1.759 60.028 58.000 0.448 0.000 1.239 213 F CB -0.427 38.831 39.000 0.430 0.000 0.991 213 F HN 0.096 nan 8.300 nan 0.000 0.474 214 A N 0.027 123.114 122.820 0.444 0.000 2.019 214 A HA -0.064 4.256 4.320 0.000 0.000 0.219 214 A C 2.441 180.096 177.584 0.117 0.000 1.164 214 A CA 1.474 53.677 52.037 0.277 0.000 0.644 214 A CB -1.798 17.394 19.000 0.320 0.000 0.805 214 A HN 0.511 nan 8.150 nan 0.000 0.449 215 G N -1.100 107.789 108.800 0.148 0.000 2.442 215 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 215 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 215 G C 1.303 176.125 174.900 -0.130 0.000 1.141 215 G CA 1.068 46.233 45.100 0.108 0.000 0.763 215 G HN 0.466 nan 8.290 nan 0.000 0.554 216 F N 1.252 120.814 119.950 -0.647 0.000 2.271 216 F HA -0.177 4.350 4.527 0.000 0.000 0.302 216 F C 2.553 178.034 175.800 -0.532 0.000 1.063 216 F CA 0.537 57.867 58.000 -1.117 0.000 1.362 216 F CB -0.772 37.592 39.000 -1.060 0.000 1.060 216 F HN 0.267 nan 8.300 nan 0.000 0.521 217 C N 1.071 120.171 119.300 -0.333 0.000 2.398 217 C HA -0.226 4.234 4.460 0.000 0.000 0.276 217 C C 2.999 177.891 174.990 -0.164 0.000 1.222 217 C CA 1.606 60.479 59.018 -0.242 0.000 1.746 217 C CB -1.207 26.486 27.740 -0.079 0.000 2.039 217 C HN 0.535 nan 8.230 nan 0.000 0.470 218 R N 0.309 120.730 120.500 -0.130 0.000 2.117 218 R HA -0.128 4.212 4.340 0.000 0.000 0.243 218 R C 2.333 178.563 176.300 -0.118 0.000 1.143 218 R CA 1.505 57.561 56.100 -0.074 0.000 0.968 218 R CB -0.238 30.041 30.300 -0.036 0.000 0.863 218 R HN 0.550 nan 8.270 nan 0.000 0.444 219 K N 0.441 120.697 120.400 -0.240 0.000 2.057 219 K HA -0.113 4.207 4.320 0.000 0.000 0.207 219 K C 2.045 178.532 176.600 -0.188 0.000 1.049 219 K CA 1.166 57.324 56.287 -0.214 0.000 0.931 219 K CB -0.242 32.076 32.500 -0.302 0.000 0.714 219 K HN 0.133 nan 8.250 nan 0.000 0.440 220 I N 1.424 121.799 120.570 -0.325 0.000 2.315 220 I HA -0.187 3.983 4.170 0.000 0.000 0.248 220 I C 2.375 178.517 176.117 0.043 0.000 1.117 220 I CA 1.005 62.230 61.300 -0.124 0.000 1.404 220 I CB -0.592 37.303 38.000 -0.175 0.000 1.071 220 I HN 0.053 nan 8.210 nan 0.000 0.419 221 A N 0.006 122.848 122.820 0.036 0.000 1.883 221 A HA -0.258 4.062 4.320 0.000 0.000 0.217 221 A C 2.293 179.738 177.584 -0.231 0.000 1.186 221 A CA 1.942 53.825 52.037 -0.258 0.000 0.624 221 A CB -0.666 18.202 19.000 -0.219 0.000 0.822 221 A HN 0.470 nan 8.150 nan 0.000 0.444 222 E N -0.881 119.245 120.200 -0.124 0.000 2.051 222 E HA -0.104 4.246 4.350 0.000 0.000 0.192 222 E C 2.227 178.742 176.600 -0.142 0.000 0.991 222 E CA 0.743 57.087 56.400 -0.094 0.000 0.799 222 E CB -0.442 29.252 29.700 -0.010 0.000 0.748 222 E HN 0.602 nan 8.360 nan 0.000 0.449 223 G N 1.276 109.990 108.800 -0.143 0.000 2.513 223 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 223 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 223 G C 1.678 176.341 174.900 -0.395 0.000 1.160 223 G CA 1.226 46.029 45.100 -0.496 0.000 0.767 223 G HN 0.375 nan 8.290 nan 0.000 0.571 224 A N -0.338 122.333 122.820 -0.249 0.000 1.898 224 A HA -0.045 4.275 4.320 0.000 0.000 0.216 224 A C 2.344 179.784 177.584 -0.240 0.000 1.181 224 A CA 2.243 54.143 52.037 -0.228 0.000 0.620 224 A CB -0.437 18.415 19.000 -0.246 0.000 0.819 224 A HN 0.383 nan 8.150 nan 0.000 0.442 225 Q N -0.334 119.318 119.800 -0.246 0.000 2.020 225 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 225 Q C 1.980 177.880 176.000 -0.167 0.000 0.982 225 Q CA 1.859 57.544 55.803 -0.197 0.000 0.838 225 Q CB -0.296 28.338 28.738 -0.173 0.000 0.899 225 Q HN 0.619 nan 8.270 nan 0.000 0.423 226 Q N -1.113 118.578 119.800 -0.182 0.000 2.541 226 Q HA 0.081 4.421 4.340 0.000 0.000 0.215 226 Q C 0.987 176.880 176.000 -0.178 0.000 0.977 226 Q CA 1.049 56.753 55.803 -0.166 0.000 0.934 226 Q CB -0.066 28.570 28.738 -0.171 0.000 0.988 226 Q HN 0.568 nan 8.270 nan 0.000 0.521 227 G N 1.020 109.702 108.800 -0.196 0.000 2.179 227 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 227 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 227 G C -0.252 174.533 174.900 -0.191 0.000 0.990 227 G CA -0.046 44.953 45.100 -0.167 0.000 0.646 227 G HN 0.444 nan 8.290 nan 0.000 0.517 228 D N 1.212 121.447 120.400 -0.275 0.000 2.412 228 D HA 0.400 5.040 4.640 0.000 0.000 0.257 228 D C -0.044 176.136 176.300 -0.200 0.000 1.217 228 D CA -1.187 52.653 54.000 -0.266 0.000 0.897 228 D CB 0.973 41.498 40.800 -0.458 0.000 1.132 228 D HN 0.135 nan 8.370 nan 0.000 0.493 229 P HA -0.197 nan 4.420 nan 0.000 0.216 229 P C 1.385 178.458 177.300 -0.378 0.000 1.154 229 P CA 0.598 63.493 63.100 -0.341 0.000 0.865 229 P CB 0.096 31.582 31.700 -0.356 0.000 0.789 230 L N -0.844 120.289 121.223 -0.150 0.000 2.072 230 L HA -0.065 4.275 4.340 0.000 0.000 0.205 230 L C 2.079 179.016 176.870 0.112 0.000 1.079 230 L CA 1.985 56.850 54.840 0.042 0.000 0.752 230 L CB -1.298 40.821 42.059 0.100 0.000 0.906 230 L HN -0.146 nan 8.230 nan 0.000 0.436 231 S N -0.467 115.253 115.700 0.034 0.000 2.383 231 S HA -0.089 4.381 4.470 0.000 0.000 0.227 231 S C 1.960 176.629 174.600 0.116 0.000 1.026 231 S CA 0.834 59.072 58.200 0.065 0.000 0.981 231 S CB -0.310 62.872 63.200 -0.030 0.000 0.818 231 S HN 0.439 nan 8.310 nan 0.000 0.472 232 R N 0.214 120.726 120.500 0.020 0.000 2.083 232 R HA -0.143 4.197 4.340 0.000 0.000 0.237 232 R C 2.267 178.641 176.300 0.123 0.000 1.137 232 R CA 1.772 57.889 56.100 0.027 0.000 0.951 232 R CB -0.645 29.618 30.300 -0.062 0.000 0.851 232 R HN 0.565 nan 8.270 nan 0.000 0.434 233 Y N 1.488 121.787 120.300 -0.002 0.000 2.207 233 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 233 Y C 2.023 177.988 175.900 0.109 0.000 1.156 233 Y CA 1.485 59.627 58.100 0.070 0.000 1.182 233 Y CB -0.221 38.326 38.460 0.144 0.000 0.979 233 Y HN -0.056 nan 8.280 nan 0.000 0.521 234 I N -0.835 119.832 120.570 0.161 0.000 2.252 234 I HA -0.292 3.878 4.170 0.000 0.000 0.245 234 I C 1.854 177.945 176.117 -0.044 0.000 1.102 234 I CA 1.313 62.620 61.300 0.013 0.000 1.385 234 I CB -0.437 37.574 38.000 0.019 0.000 1.064 234 I HN 0.157 nan 8.210 nan 0.000 0.414 235 F N 0.664 120.600 119.950 -0.023 0.000 2.293 235 F HA -0.161 4.366 4.527 0.000 0.000 0.300 235 F C 2.653 178.412 175.800 -0.067 0.000 1.086 235 F CA 1.253 59.228 58.000 -0.041 0.000 1.375 235 F CB -0.277 38.679 39.000 -0.075 0.000 1.045 235 F HN -0.049 nan 8.300 nan 0.000 0.516 236 R N 0.578 121.110 120.500 0.052 0.000 2.092 236 R HA -0.128 4.212 4.340 0.000 0.000 0.231 236 R C 1.989 178.245 176.300 -0.073 0.000 1.119 236 R CA 1.208 57.291 56.100 -0.027 0.000 0.970 236 R CB -0.002 30.268 30.300 -0.049 0.000 0.864 236 R HN -0.038 nan 8.270 nan 0.000 0.440 237 K N 0.575 120.893 120.400 -0.138 0.000 2.103 237 K HA 0.031 4.351 4.320 0.000 0.000 0.204 237 K C 2.013 178.595 176.600 -0.030 0.000 1.052 237 K CA 1.246 57.495 56.287 -0.063 0.000 0.945 237 K CB -0.482 32.010 32.500 -0.012 0.000 0.722 237 K HN 0.276 nan 8.250 nan 0.000 0.443 238 A N 1.411 124.231 122.820 0.000 0.000 1.865 238 A HA -0.105 4.215 4.320 0.000 0.000 0.217 238 A C 2.535 180.024 177.584 -0.158 0.000 1.191 238 A CA 2.260 54.186 52.037 -0.185 0.000 0.623 238 A CB -1.381 17.512 19.000 -0.178 0.000 0.826 238 A HN 0.357 nan 8.150 nan 0.000 0.444 239 G N -0.723 108.056 108.800 -0.035 0.000 2.469 239 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 239 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 239 G C 1.464 176.433 174.900 0.116 0.000 1.150 239 G CA 1.183 46.337 45.100 0.089 0.000 0.763 239 G HN 0.667 nan 8.290 nan 0.000 0.561 240 E N -0.602 119.605 120.200 0.011 0.000 2.038 240 E HA -0.131 4.219 4.350 0.000 0.000 0.195 240 E C 2.741 179.316 176.600 -0.041 0.000 1.000 240 E CA 1.068 57.457 56.400 -0.019 0.000 0.803 240 E CB -0.145 29.535 29.700 -0.033 0.000 0.750 240 E HN 0.246 nan 8.360 nan 0.000 0.448 241 M N 0.301 119.826 119.600 -0.126 0.000 2.108 241 M HA -0.172 4.308 4.480 0.000 0.000 0.261 241 M C 2.396 178.718 176.300 0.037 0.000 1.066 241 M CA 1.390 56.600 55.300 -0.151 0.000 1.107 241 M CB -0.979 31.327 32.600 -0.489 0.000 1.356 241 M HN 0.174 nan 8.290 nan 0.000 0.406 242 L N -0.847 120.383 121.223 0.012 0.000 2.046 242 L HA -0.134 4.206 4.340 0.000 0.000 0.208 242 L C 2.631 179.669 176.870 0.280 0.000 1.077 242 L CA 1.286 56.215 54.840 0.147 0.000 0.747 242 L CB -1.388 40.750 42.059 0.132 0.000 0.896 242 L HN 0.386 nan 8.230 nan 0.000 0.432 243 G N -0.129 108.759 108.800 0.146 0.000 2.440 243 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 243 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 243 G C 1.740 176.584 174.900 -0.093 0.000 1.154 243 G CA 0.431 45.393 45.100 -0.230 0.000 0.767 243 G HN 0.276 nan 8.290 nan 0.000 0.552 244 R N -0.745 119.750 120.500 -0.009 0.000 2.189 244 R HA 0.011 4.351 4.340 0.000 0.000 0.218 244 R C 2.181 178.470 176.300 -0.018 0.000 1.074 244 R CA 0.829 56.913 56.100 -0.027 0.000 0.991 244 R CB -0.363 29.910 30.300 -0.045 0.000 0.883 244 R HN 0.464 nan 8.270 nan 0.000 0.457 245 H N 0.778 119.838 119.070 -0.016 0.000 2.353 245 H HA -0.071 4.485 4.556 0.000 0.000 0.300 245 H C 2.015 177.349 175.328 0.011 0.000 1.090 245 H CA 1.524 57.578 56.048 0.010 0.000 1.327 245 H CB 0.080 29.863 29.762 0.035 0.000 1.383 245 H HN 0.005 nan 8.280 nan 0.000 0.508 246 I N -0.101 120.547 120.570 0.131 0.000 2.179 246 I HA -0.210 3.960 4.170 0.000 0.000 0.242 246 I C 2.285 178.401 176.117 -0.002 0.000 1.088 246 I CA 0.929 62.260 61.300 0.050 0.000 1.357 246 I CB -1.109 36.895 38.000 0.007 0.000 1.051 246 I HN 0.136 nan 8.210 nan 0.000 0.409 247 V N 1.432 121.337 119.914 -0.014 0.000 2.594 247 V HA -0.229 3.891 4.120 0.000 0.000 0.253 247 V C 2.798 178.881 176.094 -0.018 0.000 1.069 247 V CA 1.552 63.842 62.300 -0.017 0.000 1.082 247 V CB -1.083 30.726 31.823 -0.024 0.000 0.680 247 V HN 0.450 nan 8.190 nan 0.000 0.469 248 A N 0.532 123.336 122.820 -0.026 0.000 1.873 248 A HA -0.146 4.174 4.320 0.000 0.000 0.215 248 A C 2.349 179.926 177.584 -0.011 0.000 1.186 248 A CA 2.102 54.121 52.037 -0.030 0.000 0.616 248 A CB -0.659 18.303 19.000 -0.064 0.000 0.823 248 A HN 0.694 nan 8.150 nan 0.000 0.442 249 V N -1.867 118.043 119.914 -0.006 0.000 3.306 249 V HA 0.029 4.149 4.120 0.000 0.000 0.264 249 V C 1.995 178.079 176.094 -0.017 0.000 1.149 249 V CA 1.121 63.417 62.300 -0.007 0.000 1.143 249 V CB -0.718 31.102 31.823 -0.004 0.000 0.767 249 V HN 0.442 nan 8.190 nan 0.000 0.476 250 L N 0.416 121.628 121.223 -0.019 0.000 2.010 250 L HA -0.129 4.211 4.340 0.000 0.000 0.219 250 L C 0.200 177.094 176.870 0.040 0.000 1.077 250 L CA 2.548 57.386 54.840 -0.003 0.000 0.773 250 L CB -1.801 40.250 42.059 -0.014 0.000 0.892 250 L HN 0.393 nan 8.230 nan 0.000 0.436 251 P HA -0.153 nan 4.420 nan 0.000 0.228 251 P C 1.026 178.343 177.300 0.028 0.000 1.151 251 P CA 1.088 64.211 63.100 0.038 0.000 0.770 251 P CB 0.116 31.829 31.700 0.023 0.000 0.786 252 E N -1.063 119.141 120.200 0.007 0.000 2.472 252 E HA 0.128 4.478 4.350 0.000 0.000 0.196 252 E C 0.461 177.038 176.600 -0.039 0.000 1.033 252 E CA -0.142 56.253 56.400 -0.009 0.000 0.886 252 E CB -0.368 29.325 29.700 -0.011 0.000 0.944 252 E HN 0.173 nan 8.360 nan 0.000 0.492 253 I N 1.571 122.101 120.570 -0.066 0.000 2.529 253 I HA -0.010 4.160 4.170 0.000 0.000 0.284 253 I C 0.390 176.411 176.117 -0.161 0.000 1.082 253 I CA -0.385 60.805 61.300 -0.182 0.000 1.406 253 I CB 0.575 38.339 38.000 -0.393 0.000 1.405 253 I HN -0.020 nan 8.210 nan 0.000 0.548 254 D N 8.873 129.169 120.400 -0.172 0.000 2.434 254 D HA 0.038 4.678 4.640 0.000 0.000 0.252 254 D C -1.563 174.651 176.300 -0.144 0.000 1.185 254 D CA -1.781 52.150 54.000 -0.116 0.000 0.886 254 D CB 1.302 42.043 40.800 -0.098 0.000 1.148 254 D HN 0.195 nan 8.370 nan 0.000 0.483 255 P HA -0.236 nan 4.420 nan 0.000 0.218 255 P C 1.459 178.801 177.300 0.071 0.000 1.152 255 P CA 1.550 64.725 63.100 0.125 0.000 0.857 255 P CB -0.020 31.753 31.700 0.121 0.000 0.787 256 V N -3.844 116.063 119.914 -0.012 0.000 2.867 256 V HA -0.149 3.971 4.120 0.000 0.000 0.260 256 V C 1.937 178.016 176.094 -0.025 0.000 1.099 256 V CA 1.457 63.749 62.300 -0.014 0.000 1.122 256 V CB -1.510 30.294 31.823 -0.031 0.000 0.708 256 V HN -0.037 nan 8.190 nan 0.000 0.490 257 L N -0.366 120.781 121.223 -0.127 0.000 2.376 257 L HA 0.248 4.588 4.340 0.000 0.000 0.219 257 L C 2.039 178.862 176.870 -0.079 0.000 1.133 257 L CA 1.547 56.282 54.840 -0.175 0.000 0.816 257 L CB -0.873 40.992 42.059 -0.324 0.000 0.933 257 L HN 0.382 nan 8.230 nan 0.000 0.449 258 F N -1.661 118.395 119.950 0.176 0.000 2.811 258 F HA -0.013 4.514 4.527 0.000 0.000 0.301 258 F C 2.111 178.156 175.800 0.408 0.000 1.151 258 F CA 0.067 58.271 58.000 0.340 0.000 1.412 258 F CB 0.028 39.320 39.000 0.486 0.000 1.113 258 F HN 0.156 nan 8.300 nan 0.000 0.579 259 Q N 0.072 120.086 119.800 0.356 0.000 2.384 259 Q HA 0.144 4.484 4.340 0.000 0.000 0.207 259 Q C 1.618 177.726 176.000 0.180 0.000 0.904 259 Q CA -0.122 55.826 55.803 0.241 0.000 0.933 259 Q CB 0.329 29.096 28.738 0.049 0.000 1.077 259 Q HN 0.366 nan 8.270 nan 0.000 0.522 260 G N 1.382 110.272 108.800 0.150 0.000 2.712 260 G HA2 -0.118 3.842 3.960 0.000 0.000 0.258 260 G HA3 -0.118 3.842 3.960 0.000 0.000 0.258 260 G C 0.577 175.539 174.900 0.103 0.000 1.241 260 G CA -0.265 44.890 45.100 0.091 0.000 0.923 260 G HN 0.253 nan 8.290 nan 0.000 0.548 261 K N -0.780 119.654 120.400 0.057 0.000 2.432 261 K HA 0.095 4.415 4.320 0.000 0.000 0.196 261 K C 1.723 178.339 176.600 0.027 0.000 1.038 261 K CA 0.741 57.052 56.287 0.040 0.000 0.986 261 K CB 0.070 32.579 32.500 0.015 0.000 0.782 261 K HN 0.378 nan 8.250 nan 0.000 0.485 262 I N 0.929 121.521 120.570 0.037 0.000 3.228 262 I HA 0.041 4.211 4.170 0.000 0.000 0.279 262 I C 1.141 177.307 176.117 0.081 0.000 1.221 262 I CA 0.892 62.208 61.300 0.026 0.000 1.458 262 I CB 0.357 38.363 38.000 0.010 0.000 1.105 262 I HN 0.532 nan 8.210 nan 0.000 0.445 263 G N 1.074 109.962 108.800 0.146 0.000 2.539 263 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 263 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 263 G C -0.345 174.737 174.900 0.303 0.000 1.233 263 G CA -0.136 45.129 45.100 0.274 0.000 0.936 263 G HN 0.181 nan 8.290 nan 0.000 0.571 264 L N 3.331 124.835 121.223 0.468 0.000 2.433 264 L HA 0.571 4.911 4.340 0.000 0.000 0.275 264 L C -1.879 175.145 176.870 0.256 0.000 1.128 264 L CA -1.357 53.698 54.840 0.358 0.000 0.875 264 L CB 0.612 42.968 42.059 0.495 0.000 1.171 264 L HN 0.351 nan 8.230 nan 0.000 0.463 265 P HA 0.314 nan 4.420 nan 0.000 0.287 265 P C -1.002 176.318 177.300 0.034 0.000 1.307 265 P CA 0.192 63.324 63.100 0.055 0.000 0.777 265 P CB 0.479 32.174 31.700 -0.008 0.000 0.883 266 I N 4.304 124.892 120.570 0.031 0.000 2.382 266 I HA 0.250 4.420 4.170 0.000 0.000 0.285 266 I C -0.216 175.842 176.117 -0.098 0.000 1.007 266 I CA -1.060 60.230 61.300 -0.017 0.000 1.142 266 I CB 1.557 39.562 38.000 0.009 0.000 1.289 266 I HN 0.115 nan 8.210 nan 0.000 0.453 267 L N 7.391 128.561 121.223 -0.088 0.000 2.290 267 L HA 0.370 4.710 4.340 0.000 0.000 0.284 267 L C -0.545 176.204 176.870 -0.201 0.000 1.078 267 L CA 0.157 54.930 54.840 -0.112 0.000 0.815 267 L CB 0.704 42.730 42.059 -0.055 0.000 1.162 267 L HN 0.640 nan 8.230 nan 0.000 0.435 268 C N 5.241 124.337 119.300 -0.341 0.000 2.255 268 C HA 0.629 5.089 4.460 0.000 0.000 0.326 268 C C -0.011 174.758 174.990 -0.369 0.000 1.258 268 C CA -0.997 57.598 59.018 -0.705 0.000 1.676 268 C CB 0.308 27.083 27.740 -1.608 0.000 2.314 268 C HN 0.558 nan 8.230 nan 0.000 0.509 269 V N 3.673 123.545 119.914 -0.070 0.000 2.459 269 V HA 0.987 5.107 4.120 0.000 0.000 0.295 269 V C 0.463 176.733 176.094 0.293 0.000 1.029 269 V CA 0.322 62.673 62.300 0.085 0.000 0.874 269 V CB 1.076 32.940 31.823 0.068 0.000 0.985 269 V HN 1.319 nan 8.190 nan 0.000 0.438 270 G N 3.084 112.029 108.800 0.242 0.000 2.362 270 G HA2 0.053 4.013 3.960 0.000 0.000 0.656 270 G HA3 0.053 4.013 3.960 0.000 0.000 0.656 270 G C 0.166 175.184 174.900 0.196 0.000 1.376 270 G CA -0.089 45.139 45.100 0.214 0.000 0.971 270 G HN 0.552 nan 8.290 nan 0.000 0.636 271 S N -0.754 115.008 115.700 0.104 0.000 2.446 271 S HA 0.002 4.472 4.470 0.000 0.000 0.225 271 S C 2.622 177.257 174.600 0.058 0.000 1.016 271 S CA 1.277 59.523 58.200 0.077 0.000 0.943 271 S CB 0.044 63.276 63.200 0.052 0.000 0.786 271 S HN 0.831 nan 8.310 nan 0.000 0.508 272 V N 0.420 120.333 119.914 -0.002 0.000 2.392 272 V HA -0.207 3.913 4.120 0.000 0.000 0.249 272 V C 1.697 177.740 176.094 -0.084 0.000 1.059 272 V CA 1.371 63.635 62.300 -0.060 0.000 1.051 272 V CB -0.965 30.756 31.823 -0.170 0.000 0.658 272 V HN 0.634 nan 8.190 nan 0.000 0.455 273 W N 0.529 121.850 121.300 0.036 0.000 2.389 273 W HA -0.182 4.478 4.660 0.000 0.000 0.267 273 W C 2.360 178.858 176.519 -0.035 0.000 1.219 273 W CA 1.132 58.474 57.345 -0.006 0.000 1.189 273 W CB -0.407 28.983 29.460 -0.116 0.000 1.129 273 W HN 0.187 nan 8.180 nan 0.000 0.581 274 K N -0.419 120.063 120.400 0.136 0.000 2.209 274 K HA -0.082 4.238 4.320 0.000 0.000 0.204 274 K C 1.308 177.944 176.600 0.060 0.000 1.048 274 K CA 1.081 57.405 56.287 0.063 0.000 0.940 274 K CB -0.313 32.203 32.500 0.026 0.000 0.729 274 K HN -0.104 nan 8.250 nan 0.000 0.451 275 S N 0.909 116.643 115.700 0.057 0.000 2.667 275 S HA 0.006 4.476 4.470 0.000 0.000 0.251 275 S C 0.524 175.154 174.600 0.050 0.000 1.075 275 S CA -0.602 57.571 58.200 -0.044 0.000 1.130 275 S CB -0.264 62.814 63.200 -0.203 0.000 0.795 275 S HN 0.431 nan 8.310 nan 0.000 0.462 276 W N 2.572 123.878 121.300 0.009 0.000 2.321 276 W HA -0.203 4.457 4.660 0.000 0.000 0.306 276 W C 0.967 177.493 176.519 0.011 0.000 1.217 276 W CA 1.213 58.609 57.345 0.085 0.000 1.257 276 W CB -0.027 29.554 29.460 0.202 0.000 1.145 276 W HN 0.354 nan 8.180 nan 0.000 0.509 277 E N 0.987 121.044 120.200 -0.239 0.000 2.219 277 E HA -0.215 4.135 4.350 0.000 0.000 0.198 277 E C 2.114 178.498 176.600 -0.360 0.000 0.998 277 E CA 1.571 57.749 56.400 -0.370 0.000 0.818 277 E CB -0.873 28.722 29.700 -0.176 0.000 0.741 277 E HN 0.488 nan 8.360 nan 0.000 0.477 278 L N -0.371 120.679 121.223 -0.288 0.000 2.477 278 L HA 0.063 4.403 4.340 0.000 0.000 0.220 278 L C 2.105 178.920 176.870 -0.092 0.000 1.106 278 L CA 0.133 54.830 54.840 -0.238 0.000 0.851 278 L CB 0.004 41.778 42.059 -0.476 0.000 0.994 278 L HN 0.025 nan 8.230 nan 0.000 0.462 279 L N -0.649 120.496 121.223 -0.130 0.000 2.513 279 L HA 0.020 4.360 4.340 0.000 0.000 0.222 279 L C 2.423 179.159 176.870 -0.223 0.000 1.096 279 L CA 0.244 55.048 54.840 -0.059 0.000 0.857 279 L CB -0.194 41.886 42.059 0.035 0.000 1.026 279 L HN 0.158 nan 8.230 nan 0.000 0.469 280 K N 1.323 121.342 120.400 -0.635 0.000 1.978 280 K HA -0.290 4.030 4.320 0.000 0.000 0.214 280 K C 1.974 178.396 176.600 -0.297 0.000 1.049 280 K CA 2.172 57.911 56.287 -0.913 0.000 0.939 280 K CB -0.088 31.693 32.500 -1.199 0.000 0.721 280 K HN 0.267 nan 8.250 nan 0.000 0.441 281 E N -0.526 119.556 120.200 -0.197 0.000 2.049 281 E HA -0.192 4.158 4.350 0.000 0.000 0.198 281 E C 1.984 178.580 176.600 -0.008 0.000 1.007 281 E CA 1.655 58.014 56.400 -0.068 0.000 0.809 281 E CB -0.475 29.196 29.700 -0.048 0.000 0.749 281 E HN 0.543 nan 8.360 nan 0.000 0.450 282 G N 0.453 109.252 108.800 -0.001 0.000 2.476 282 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 282 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 282 G C 1.390 176.336 174.900 0.078 0.000 1.164 282 G CA 0.886 46.002 45.100 0.027 0.000 0.768 282 G HN 0.399 nan 8.290 nan 0.000 0.560 283 F N 1.139 121.081 119.950 -0.013 0.000 2.091 283 F HA -0.073 4.454 4.527 0.000 0.000 0.299 283 F C 2.536 178.371 175.800 0.058 0.000 1.103 283 F CA 1.478 59.520 58.000 0.070 0.000 1.228 283 F CB -0.251 38.883 39.000 0.224 0.000 0.984 283 F HN 0.059 nan 8.300 nan 0.000 0.477 284 L N -0.730 120.564 121.223 0.118 0.000 2.083 284 L HA -0.207 4.133 4.340 0.000 0.000 0.209 284 L C 2.357 179.217 176.870 -0.016 0.000 1.083 284 L CA 0.831 55.667 54.840 -0.007 0.000 0.752 284 L CB -0.629 41.405 42.059 -0.042 0.000 0.899 284 L HN 0.255 nan 8.230 nan 0.000 0.433 285 L N -0.298 120.924 121.223 -0.001 0.000 2.109 285 L HA -0.083 4.257 4.340 0.000 0.000 0.207 285 L C 2.594 179.460 176.870 -0.007 0.000 1.086 285 L CA 1.730 56.578 54.840 0.014 0.000 0.760 285 L CB -0.486 41.584 42.059 0.019 0.000 0.910 285 L HN 0.132 nan 8.230 nan 0.000 0.437 286 A N -0.902 121.889 122.820 -0.049 0.000 1.969 286 A HA -0.115 4.205 4.320 0.000 0.000 0.218 286 A C 2.220 179.755 177.584 -0.082 0.000 1.169 286 A CA 1.569 53.564 52.037 -0.070 0.000 0.635 286 A CB -0.684 18.257 19.000 -0.099 0.000 0.810 286 A HN 0.450 nan 8.150 nan 0.000 0.445 287 L N -1.063 120.089 121.223 -0.119 0.000 2.109 287 L HA -0.108 4.232 4.340 0.000 0.000 0.207 287 L C 2.736 179.654 176.870 0.081 0.000 1.086 287 L CA 1.573 56.402 54.840 -0.019 0.000 0.760 287 L CB -0.744 41.305 42.059 -0.018 0.000 0.910 287 L HN 0.340 nan 8.230 nan 0.000 0.437 288 T N -0.150 114.472 114.554 0.113 0.000 2.668 288 T HA -0.220 4.131 4.350 0.000 0.000 0.262 288 T C 1.724 176.431 174.700 0.011 0.000 1.045 288 T CA 1.610 63.773 62.100 0.105 0.000 1.152 288 T CB -0.194 68.765 68.868 0.152 0.000 0.864 288 T HN 0.499 nan 8.240 nan 0.000 0.419 289 Q N 0.578 120.385 119.800 0.011 0.000 2.488 289 Q HA 0.114 4.454 4.340 0.000 0.000 0.211 289 Q C 2.139 178.130 176.000 -0.016 0.000 0.967 289 Q CA 1.120 56.921 55.803 -0.002 0.000 0.926 289 Q CB -0.172 28.570 28.738 0.006 0.000 0.992 289 Q HN 0.515 nan 8.270 nan 0.000 0.506 290 G N 2.141 110.928 108.800 -0.021 0.000 2.673 290 G HA2 -0.115 3.845 3.960 0.000 0.000 0.208 290 G HA3 -0.115 3.845 3.960 0.000 0.000 0.208 290 G C 1.578 176.462 174.900 -0.026 0.000 1.128 290 G CA 0.196 45.285 45.100 -0.020 0.000 0.805 290 G HN 0.400 nan 8.290 nan 0.000 0.526 291 R N 0.503 120.971 120.500 -0.053 0.000 2.276 291 R HA 0.268 4.608 4.340 0.000 0.000 0.203 291 R C 1.742 177.963 176.300 -0.132 0.000 1.017 291 R CA 1.128 57.171 56.100 -0.094 0.000 1.010 291 R CB -0.189 29.964 30.300 -0.245 0.000 0.900 291 R HN 0.276 nan 8.270 nan 0.000 0.469 292 E N 0.797 120.934 120.200 -0.105 0.000 2.042 292 E HA -0.051 4.299 4.350 0.000 0.000 0.189 292 E C 1.814 178.386 176.600 -0.047 0.000 0.974 292 E CA 0.729 57.082 56.400 -0.079 0.000 0.806 292 E CB 0.074 29.740 29.700 -0.057 0.000 0.769 292 E HN 0.251 nan 8.360 nan 0.000 0.451 293 I N 1.562 122.113 120.570 -0.032 0.000 2.185 293 I HA -0.264 3.906 4.170 0.000 0.000 0.246 293 I C 0.807 176.915 176.117 -0.016 0.000 1.088 293 I CA 1.533 62.822 61.300 -0.019 0.000 1.347 293 I CB -0.848 37.144 38.000 -0.013 0.000 1.041 293 I HN 0.116 nan 8.210 nan 0.000 0.415 294 Q N 0.811 120.599 119.800 -0.019 0.000 2.368 294 Q HA 0.564 4.904 4.340 0.000 0.000 0.256 294 Q C 0.122 176.112 176.000 -0.017 0.000 0.980 294 Q CA -0.492 55.305 55.803 -0.010 0.000 0.887 294 Q CB 1.329 30.066 28.738 -0.001 0.000 1.221 294 Q HN 0.305 nan 8.270 nan 0.000 0.458 295 A N 3.964 126.778 122.820 -0.009 0.000 2.547 295 A HA -0.112 4.208 4.320 0.000 0.000 0.269 295 A C 0.791 178.366 177.584 -0.015 0.000 1.041 295 A CA 0.102 52.133 52.037 -0.010 0.000 0.855 295 A CB -0.037 18.966 19.000 0.006 0.000 0.934 295 A HN 0.691 nan 8.150 nan 0.000 0.521 296 Q N 2.781 122.551 119.800 -0.050 0.000 3.141 296 Q HA -0.013 4.327 4.340 0.000 0.000 0.304 296 Q C 0.004 175.984 176.000 -0.034 0.000 1.305 296 Q CA 0.450 56.199 55.803 -0.091 0.000 0.929 296 Q CB -1.071 27.553 28.738 -0.190 0.000 1.701 296 Q HN 0.808 nan 8.270 nan 0.000 0.483 297 N N -0.131 118.594 118.700 0.041 0.000 2.443 297 N HA 0.033 4.773 4.740 0.000 0.000 0.184 297 N C -0.375 175.313 175.510 0.296 0.000 1.037 297 N CA 0.954 54.081 53.050 0.128 0.000 0.896 297 N CB 0.101 38.652 38.487 0.106 0.000 0.959 297 N HN 0.407 nan 8.380 nan 0.000 0.442 298 F N -2.283 117.642 119.950 -0.042 0.000 3.578 298 F HA 0.351 4.878 4.527 0.000 0.000 0.328 298 F C -1.148 174.431 175.800 -0.368 0.000 1.214 298 F CA -1.129 56.821 58.000 -0.084 0.000 0.929 298 F CB 0.900 39.959 39.000 0.099 0.000 1.612 298 F HN -0.201 nan 8.300 nan 0.000 0.524 299 F N 1.681 121.108 119.950 -0.872 0.000 2.392 299 F HA -0.160 4.367 4.527 0.000 0.000 0.470 299 F C 0.458 175.961 175.800 -0.494 0.000 1.204 299 F CA 0.231 57.667 58.000 -0.940 0.000 1.496 299 F CB -1.354 36.890 39.000 -1.259 0.000 2.285 299 F HN 0.362 nan 8.300 nan 0.000 0.750 300 S N -0.506 114.912 115.700 -0.470 0.000 2.470 300 S HA 0.491 4.961 4.470 0.000 0.000 0.222 300 S C 0.752 175.326 174.600 -0.044 0.000 1.024 300 S CA 0.669 58.634 58.200 -0.392 0.000 0.931 300 S CB 0.481 63.265 63.200 -0.693 0.000 0.791 300 S HN 1.509 nan 8.310 nan 0.000 0.513 301 S N 0.282 116.026 115.700 0.073 0.000 2.615 301 S HA 0.786 5.256 4.470 0.000 0.000 0.269 301 S C -1.242 173.573 174.600 0.358 0.000 1.161 301 S CA -1.143 57.065 58.200 0.015 0.000 0.817 301 S CB 1.112 64.260 63.200 -0.087 0.000 1.131 301 S HN 0.810 nan 8.310 nan 0.000 0.467 302 F N -1.387 118.660 119.950 0.162 0.000 2.668 302 F HA 0.875 5.402 4.527 0.000 0.000 0.309 302 F C -0.802 175.051 175.800 0.088 0.000 1.117 302 F CA -0.429 57.719 58.000 0.247 0.000 0.951 302 F CB 1.453 40.707 39.000 0.424 0.000 1.323 302 F HN 0.905 nan 8.300 nan 0.000 0.451 303 T N 0.766 115.450 114.554 0.216 0.000 2.886 303 T HA 0.737 5.087 4.350 0.000 0.000 0.292 303 T C -1.198 173.500 174.700 -0.003 0.000 1.012 303 T CA -0.784 61.323 62.100 0.013 0.000 0.982 303 T CB 1.455 70.274 68.868 -0.081 0.000 1.018 303 T HN 0.866 nan 8.240 nan 0.000 0.451 304 L N 3.575 124.641 121.223 -0.262 0.000 2.289 304 L HA 0.617 4.957 4.340 0.000 0.000 0.285 304 L C 0.161 176.700 176.870 -0.552 0.000 1.049 304 L CA -0.796 53.711 54.840 -0.556 0.000 0.804 304 L CB 1.242 42.595 42.059 -1.177 0.000 1.195 304 L HN 0.560 nan 8.230 nan 0.000 0.428 305 M N 2.640 122.125 119.600 -0.192 0.000 2.662 305 M HA 0.541 5.021 4.480 0.000 0.000 0.310 305 M C -0.830 175.549 176.300 0.130 0.000 1.204 305 M CA -0.722 54.591 55.300 0.021 0.000 0.891 305 M CB 2.646 35.239 32.600 -0.012 0.000 1.732 305 M HN 0.422 nan 8.290 nan 0.000 0.467 306 K N 1.101 121.572 120.400 0.118 0.000 2.267 306 K HA 0.710 5.030 4.320 0.000 0.000 0.246 306 K C -1.244 175.364 176.600 0.014 0.000 0.954 306 K CA -0.781 55.500 56.287 -0.009 0.000 0.824 306 K CB 2.282 34.723 32.500 -0.098 0.000 1.167 306 K HN 0.539 nan 8.250 nan 0.000 0.431 307 L N 1.579 122.806 121.223 0.006 0.000 2.456 307 L HA 0.345 4.685 4.340 0.000 0.000 0.257 307 L C 1.167 178.066 176.870 0.047 0.000 1.162 307 L CA -0.024 54.840 54.840 0.040 0.000 0.808 307 L CB 0.663 42.747 42.059 0.042 0.000 1.136 307 L HN 0.613 nan 8.230 nan 0.000 0.466 308 R N -1.029 119.530 120.500 0.099 0.000 2.541 308 R HA 0.219 4.559 4.340 0.000 0.000 0.332 308 R C -0.650 175.711 176.300 0.103 0.000 0.951 308 R CA -0.307 55.854 56.100 0.103 0.000 1.136 308 R CB 0.692 31.087 30.300 0.158 0.000 1.449 308 R HN 0.571 nan 8.270 nan 0.000 0.531 309 H N -1.499 117.575 119.070 0.006 0.000 2.907 309 H HA 0.267 4.823 4.556 0.000 0.000 0.361 309 H C -0.694 174.639 175.328 0.008 0.000 1.194 309 H CA -0.582 55.469 56.048 0.004 0.000 1.152 309 H CB 1.808 31.570 29.762 -0.000 0.000 1.867 309 H HN -0.191 nan 8.280 nan 0.000 0.561 310 S N 0.019 115.789 115.700 0.118 0.000 2.549 310 S HA -0.019 4.451 4.470 0.000 0.000 0.286 310 S C 1.326 175.975 174.600 0.081 0.000 1.314 310 S CA 0.309 58.552 58.200 0.073 0.000 1.062 310 S CB 0.157 63.389 63.200 0.055 0.000 0.865 310 S HN 0.745 nan 8.310 nan 0.000 0.498 311 S N 4.238 119.973 115.700 0.059 0.000 2.488 311 S HA -0.140 4.330 4.470 0.000 0.000 0.246 311 S C 1.832 176.462 174.600 0.049 0.000 0.992 311 S CA 0.946 59.177 58.200 0.052 0.000 0.963 311 S CB -0.630 62.594 63.200 0.041 0.000 0.754 311 S HN 0.881 nan 8.310 nan 0.000 0.519 312 A N 1.441 124.291 122.820 0.050 0.000 1.972 312 A HA 0.092 4.412 4.320 0.000 0.000 0.219 312 A C 2.124 179.735 177.584 0.045 0.000 1.169 312 A CA 1.333 53.397 52.037 0.046 0.000 0.635 312 A CB -0.738 18.289 19.000 0.044 0.000 0.810 312 A HN 0.512 nan 8.150 nan 0.000 0.446 313 L N 0.129 121.381 121.223 0.049 0.000 2.012 313 L HA -0.089 4.251 4.340 0.000 0.000 0.210 313 L C 2.559 179.439 176.870 0.017 0.000 1.073 313 L CA 2.191 57.046 54.840 0.024 0.000 0.748 313 L CB -1.279 40.784 42.059 0.006 0.000 0.891 313 L HN 0.354 nan 8.230 nan 0.000 0.431 314 G N -1.287 107.532 108.800 0.033 0.000 2.476 314 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 314 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 314 G C 1.576 176.499 174.900 0.038 0.000 1.164 314 G CA 0.779 45.905 45.100 0.043 0.000 0.768 314 G HN 0.588 nan 8.290 nan 0.000 0.560 315 G N 1.028 109.850 108.800 0.037 0.000 2.442 315 G HA2 0.006 3.966 3.960 0.000 0.000 0.219 315 G HA3 0.006 3.966 3.960 0.000 0.000 0.219 315 G C 2.028 176.953 174.900 0.041 0.000 1.141 315 G CA 1.639 46.762 45.100 0.037 0.000 0.763 315 G HN 0.707 nan 8.290 nan 0.000 0.554 316 A N 0.532 123.377 122.820 0.041 0.000 1.855 316 A HA 0.013 4.333 4.320 0.000 0.000 0.215 316 A C 2.641 180.246 177.584 0.035 0.000 1.191 316 A CA 2.245 54.313 52.037 0.052 0.000 0.613 316 A CB -1.013 18.019 19.000 0.053 0.000 0.829 316 A HN 0.439 nan 8.150 nan 0.000 0.442 317 S N -0.348 115.360 115.700 0.012 0.000 2.365 317 S HA -0.176 4.294 4.470 0.000 0.000 0.225 317 S C 1.962 176.573 174.600 0.018 0.000 1.039 317 S CA 1.804 60.002 58.200 -0.004 0.000 1.033 317 S CB -0.543 62.661 63.200 0.006 0.000 0.887 317 S HN 0.461 nan 8.310 nan 0.000 0.447 318 L N 0.636 121.880 121.223 0.036 0.000 2.056 318 L HA 0.036 4.376 4.340 0.000 0.000 0.207 318 L C 2.905 179.819 176.870 0.073 0.000 1.078 318 L CA 1.132 56.001 54.840 0.047 0.000 0.749 318 L CB -1.122 40.958 42.059 0.035 0.000 0.901 318 L HN 0.490 nan 8.230 nan 0.000 0.433 319 G N -0.270 108.571 108.800 0.069 0.000 2.442 319 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 319 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 319 G C 1.729 176.718 174.900 0.149 0.000 1.141 319 G CA 0.946 46.109 45.100 0.105 0.000 0.763 319 G HN 0.480 nan 8.290 nan 0.000 0.554 320 A N 0.619 123.489 122.820 0.083 0.000 1.898 320 A HA 0.125 4.445 4.320 0.000 0.000 0.214 320 A C 2.422 180.032 177.584 0.043 0.000 1.183 320 A CA 1.436 53.482 52.037 0.015 0.000 0.622 320 A CB -0.334 18.517 19.000 -0.247 0.000 0.824 320 A HN 0.317 nan 8.150 nan 0.000 0.444 321 R N -1.304 119.219 120.500 0.039 0.000 2.105 321 R HA -0.192 4.148 4.340 0.000 0.000 0.239 321 R C 2.137 178.487 176.300 0.083 0.000 1.135 321 R CA 1.638 57.764 56.100 0.043 0.000 0.967 321 R CB -0.553 29.769 30.300 0.036 0.000 0.861 321 R HN 0.785 nan 8.270 nan 0.000 0.442 322 H N -0.277 118.809 119.070 0.026 0.000 2.489 322 H HA -0.079 4.477 4.556 0.000 0.000 0.295 322 H C 0.920 176.272 175.328 0.041 0.000 1.082 322 H CA 1.243 57.311 56.048 0.033 0.000 1.295 322 H CB 0.202 29.988 29.762 0.039 0.000 1.380 322 H HN 0.074 nan 8.280 nan 0.000 0.548 323 I N -0.449 120.103 120.570 -0.029 0.000 3.936 323 I HA 0.253 4.423 4.170 0.000 0.000 0.330 323 I C 1.268 177.389 176.117 0.008 0.000 1.509 323 I CA 0.757 62.022 61.300 -0.058 0.000 1.126 323 I CB 0.357 38.378 38.000 0.035 0.000 1.115 323 I HN 0.469 nan 8.210 nan 0.000 0.424 324 G N 0.928 109.734 108.800 0.010 0.000 2.132 324 G HA2 -0.310 3.650 3.960 0.000 0.000 0.228 324 G HA3 -0.310 3.650 3.960 0.000 0.000 0.228 324 G C 0.201 175.137 174.900 0.061 0.000 1.000 324 G CA 0.299 45.412 45.100 0.021 0.000 0.693 324 G HN 0.576 nan 8.290 nan 0.000 0.515 325 H N -0.430 118.607 119.070 -0.056 0.000 2.589 325 H HA 0.608 5.164 4.556 0.000 0.000 0.335 325 H C -0.081 175.156 175.328 -0.152 0.000 1.019 325 H CA -1.005 54.979 56.048 -0.107 0.000 1.213 325 H CB 0.976 30.646 29.762 -0.153 0.000 1.472 325 H HN 0.132 nan 8.280 nan 0.000 0.508 326 L N 7.356 128.324 121.223 -0.424 0.000 2.312 326 L HA 0.201 4.541 4.340 0.000 0.000 0.287 326 L C -0.608 176.053 176.870 -0.348 0.000 1.091 326 L CA -0.373 54.297 54.840 -0.283 0.000 0.846 326 L CB -0.050 41.882 42.059 -0.213 0.000 1.219 326 L HN 0.696 nan 8.230 nan 0.000 0.439 327 L N 7.319 128.426 121.223 -0.194 0.000 2.418 327 L HA 0.233 4.573 4.340 0.000 0.000 0.274 327 L C -1.791 175.003 176.870 -0.127 0.000 1.135 327 L CA -1.437 53.317 54.840 -0.143 0.000 0.870 327 L CB 1.097 43.078 42.059 -0.129 0.000 1.154 327 L HN 0.430 nan 8.230 nan 0.000 0.462 328 P HA 0.080 nan 4.420 nan 0.000 0.265 328 P C -0.701 176.500 177.300 -0.165 0.000 1.193 328 P CA 0.101 63.135 63.100 -0.110 0.000 0.765 328 P CB 0.594 32.251 31.700 -0.073 0.000 0.823 329 M N 2.649 122.096 119.600 -0.255 0.000 2.238 329 M HA 0.220 4.700 4.480 0.000 0.000 0.278 329 M C -1.349 174.623 176.300 -0.546 0.000 1.040 329 M CA -0.502 54.514 55.300 -0.473 0.000 0.969 329 M CB 1.673 33.841 32.600 -0.720 0.000 1.694 329 M HN 0.028 nan 8.290 nan 0.000 0.472 330 D N 3.263 123.420 120.400 -0.405 0.000 2.517 330 D HA 0.137 4.777 4.640 0.000 0.000 0.220 330 D C 0.167 176.307 176.300 -0.266 0.000 1.158 330 D CA 0.243 54.081 54.000 -0.269 0.000 0.992 330 D CB 0.123 40.824 40.800 -0.165 0.000 1.058 330 D HN 0.574 nan 8.370 nan 0.000 0.516 331 Y N 1.028 121.296 120.300 -0.053 0.000 2.315 331 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 331 Y C 2.538 178.417 175.900 -0.035 0.000 1.154 331 Y CA 0.775 58.848 58.100 -0.045 0.000 1.229 331 Y CB -0.202 38.239 38.460 -0.032 0.000 0.980 331 Y HN 0.296 nan 8.280 nan 0.000 0.540 332 S N -0.372 115.380 115.700 0.086 0.000 2.357 332 S HA -0.122 4.348 4.470 0.000 0.000 0.221 332 S C 2.348 176.966 174.600 0.029 0.000 1.031 332 S CA 0.865 59.098 58.200 0.054 0.000 0.982 332 S CB -0.573 62.649 63.200 0.037 0.000 0.853 332 S HN 0.508 nan 8.310 nan 0.000 0.458 333 A N 2.076 124.889 122.820 -0.011 0.000 2.070 333 A HA -0.082 4.238 4.320 0.000 0.000 0.220 333 A C 1.732 179.306 177.584 -0.016 0.000 1.159 333 A CA 1.346 53.373 52.037 -0.017 0.000 0.656 333 A CB -0.472 18.488 19.000 -0.066 0.000 0.800 333 A HN 0.417 nan 8.150 nan 0.000 0.453 334 N N -0.487 118.181 118.700 -0.054 0.000 2.416 334 N HA 0.315 5.055 4.740 0.000 0.000 0.177 334 N C 0.197 175.762 175.510 0.091 0.000 1.036 334 N CA 1.086 54.117 53.050 -0.031 0.000 0.901 334 N CB 0.147 38.592 38.487 -0.070 0.000 0.976 334 N HN 0.524 nan 8.380 nan 0.000 0.444 335 A N -0.096 122.775 122.820 0.084 0.000 2.599 335 A HA 0.610 4.930 4.320 0.000 0.000 0.294 335 A C -1.413 176.212 177.584 0.068 0.000 1.055 335 A CA -0.851 51.233 52.037 0.079 0.000 0.683 335 A CB 0.590 19.634 19.000 0.072 0.000 1.278 335 A HN 0.130 nan 8.150 nan 0.000 0.412 336 I N -0.843 119.768 120.570 0.068 0.000 2.569 336 I HA 0.889 5.059 4.170 0.000 0.000 0.296 336 I C 0.185 176.358 176.117 0.094 0.000 1.028 336 I CA -0.986 60.356 61.300 0.070 0.000 1.082 336 I CB 2.218 40.260 38.000 0.069 0.000 1.264 336 I HN 0.882 nan 8.210 nan 0.000 0.429 337 A N 4.732 127.586 122.820 0.057 0.000 2.320 337 A HA 0.543 4.863 4.320 0.000 0.000 0.287 337 A C 0.007 177.629 177.584 0.062 0.000 1.181 337 A CA -0.502 51.538 52.037 0.005 0.000 0.831 337 A CB -0.162 18.804 19.000 -0.056 0.000 1.102 337 A HN 0.891 nan 8.150 nan 0.000 0.513 338 F N 0.479 120.380 119.950 -0.082 0.000 2.678 338 F HA 0.586 5.113 4.527 0.000 0.000 0.305 338 F C -0.299 175.522 175.800 0.034 0.000 1.090 338 F CA -0.743 57.226 58.000 -0.052 0.000 1.272 338 F CB 0.097 39.032 39.000 -0.108 0.000 1.060 338 F HN 0.451 nan 8.300 nan 0.000 0.576 339 Y N 1.299 121.235 120.300 -0.606 0.000 2.474 339 Y HA 0.497 5.047 4.550 0.000 0.000 0.326 339 Y C -1.285 174.417 175.900 -0.331 0.000 1.160 339 Y CA -1.402 56.462 58.100 -0.393 0.000 1.056 339 Y CB 1.645 39.791 38.460 -0.524 0.000 1.330 339 Y HN 0.103 nan 8.280 nan 0.000 0.447 340 S N 4.866 120.162 115.700 -0.674 0.000 2.547 340 S HA 0.711 5.181 4.470 0.000 0.000 0.281 340 S C -2.115 172.046 174.600 -0.732 0.000 1.118 340 S CA -0.595 57.263 58.200 -0.569 0.000 0.947 340 S CB 1.899 64.885 63.200 -0.356 0.000 1.053 340 S HN 0.714 nan 8.310 nan 0.000 0.482 341 Y N 2.075 121.811 120.300 -0.940 0.000 2.396 341 Y HA 0.561 5.111 4.550 0.000 0.000 0.332 341 Y C -0.596 174.776 175.900 -0.881 0.000 1.034 341 Y CA -0.240 57.316 58.100 -0.907 0.000 1.057 341 Y CB 2.120 40.023 38.460 -0.928 0.000 1.220 341 Y HN 0.992 nan 8.280 nan 0.000 0.440 342 T N 4.732 118.738 114.554 -0.913 0.000 2.791 342 T HA 0.481 4.831 4.350 0.000 0.000 0.288 342 T C -0.662 173.615 174.700 -0.705 0.000 0.999 342 T CA -0.442 61.273 62.100 -0.642 0.000 0.952 342 T CB -0.232 68.412 68.868 -0.373 0.000 0.938 342 T HN 0.376 nan 8.240 nan 0.000 0.444 343 F N 3.097 122.828 119.950 -0.365 0.000 2.629 343 F HA 0.360 4.887 4.527 0.000 0.000 0.377 343 F C 1.413 177.068 175.800 -0.242 0.000 1.101 343 F CA 0.447 58.306 58.000 -0.236 0.000 1.301 343 F CB 0.460 39.352 39.000 -0.181 0.000 1.062 343 F HN 0.630 nan 8.300 nan 0.000 0.583 344 S N 0.000 115.695 115.700 -0.009 0.000 2.498 344 S HA 0.000 4.470 4.470 0.000 0.000 0.327 344 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 344 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517