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 1cle_1_A DATA FIRST_RESID 1 DATA SEQUENCE APTAKLANGD TITGLNAIIN EAFLGIPFAE PPVGNLRFKD PVPYSGSLNG DATA SEQUENCE QKFTSYGPSc MQQNPEGTFE ENLGKTALDL VMQSKVFQAV LPQSEDcLTI DATA SEQUENCE NVVRPPGTKA GANLPVMLWI FGGGFEIGSP TIFPPAQMVT KSVLMGKPII DATA SEQUENCE HVAVNYRVAS WGFLAGDDIK AEGSGNAGLK DQRLGMQWVA DNIAGFGGDP DATA SEQUENCE SKVTIFGESA GSMSVLCHLI WNDGDNTYKG KPLFRAGIMQ SGAMVPSDPV DATA SEQUENCE DGTYGNEIYD LFVSSAGcGS ASDKLAcLRS ASSDTLLDAT NNTPGFLAYS DATA SEQUENCE SLRLSYLPRP DGKNITDDMY KLVRDGKYAS VPVIIGDQND EGTVFGLSSL DATA SEQUENCE NVTTNAQARA YFKQSFIHAS DAEIDTLMAA YPQDITQGSP FDTGIFNAIT DATA SEQUENCE PQFKRISAVL GDLAFIHARR YFLNHFQGGT KYSFLSKQLS GLPIMGTFHA DATA SEQUENCE NDIVWQDYLL GSGSVIYNNA FIAFATDLDP NTAGLLVNWP KYTSSSQSGN DATA SEQUENCE NLMMINALGL YTGKDNFRTA GYDALMTNPS SFFV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 P HA 0.384 nan 4.420 nan 0.000 0.267 2 P C -0.225 177.179 177.300 0.174 0.000 1.209 2 P CA 1.088 64.208 63.100 0.034 0.000 0.763 2 P CB 0.968 32.576 31.700 -0.154 0.000 0.816 3 T N 0.150 114.869 114.554 0.274 0.000 2.916 3 T HA 0.869 5.188 4.350 -0.052 0.000 0.292 3 T C -0.899 173.901 174.700 0.166 0.000 1.055 3 T CA -0.969 61.301 62.100 0.284 0.000 1.009 3 T CB 2.142 71.082 68.868 0.120 0.000 1.118 3 T HN 0.350 nan 8.240 nan 0.000 0.497 4 A N 1.209 123.981 122.820 -0.081 0.000 2.515 4 A HA 0.807 5.096 4.320 -0.052 0.000 0.298 4 A C -1.087 176.242 177.584 -0.425 0.000 1.059 4 A CA -1.020 50.681 52.037 -0.560 0.000 0.698 4 A CB 1.927 19.950 19.000 -1.629 0.000 1.289 4 A HN 0.850 nan 8.150 nan 0.000 0.404 5 K N 1.686 121.838 120.400 -0.414 0.000 2.265 5 K HA 0.674 4.964 4.320 -0.052 0.000 0.267 5 K C -0.839 175.603 176.600 -0.265 0.000 0.994 5 K CA -0.298 55.843 56.287 -0.242 0.000 0.860 5 K CB 0.594 33.004 32.500 -0.150 0.000 1.099 5 K HN 0.640 nan 8.250 nan 0.000 0.448 6 L N 2.837 123.963 121.223 -0.163 0.000 2.468 6 L HA 0.330 4.639 4.340 -0.052 0.000 0.254 6 L C 1.534 178.347 176.870 -0.096 0.000 1.171 6 L CA -0.341 54.429 54.840 -0.117 0.000 0.809 6 L CB 0.830 42.883 42.059 -0.008 0.000 1.155 6 L HN 0.847 nan 8.230 nan 0.000 0.473 7 A N 1.272 124.021 122.820 -0.118 0.000 1.986 7 A HA -0.209 4.080 4.320 -0.052 0.000 0.220 7 A C 1.693 179.254 177.584 -0.039 0.000 1.171 7 A CA 2.053 54.038 52.037 -0.088 0.000 0.640 7 A CB -0.845 18.089 19.000 -0.111 0.000 0.811 7 A HN 0.945 nan 8.150 nan 0.000 0.451 8 N N -1.421 117.272 118.700 -0.010 0.000 2.461 8 N HA 0.229 4.938 4.740 -0.052 0.000 0.188 8 N C 1.057 176.576 175.510 0.015 0.000 1.134 8 N CA 1.409 54.469 53.050 0.017 0.000 0.878 8 N CB -0.286 38.233 38.487 0.054 0.000 0.972 8 N HN 0.837 nan 8.380 nan 0.000 0.456 9 G N -0.626 108.174 108.800 -0.001 0.000 2.195 9 G HA2 -0.239 3.691 3.960 -0.052 0.000 0.224 9 G HA3 -0.239 3.691 3.960 -0.052 0.000 0.224 9 G C -0.620 174.286 174.900 0.010 0.000 0.990 9 G CA 0.040 45.139 45.100 -0.002 0.000 0.639 9 G HN 0.431 nan 8.290 nan 0.000 0.514 10 D N 1.366 121.786 120.400 0.033 0.000 2.443 10 D HA 0.452 5.061 4.640 -0.052 0.000 0.239 10 D C 0.408 176.729 176.300 0.034 0.000 1.136 10 D CA 0.986 55.022 54.000 0.060 0.000 0.879 10 D CB 0.890 41.758 40.800 0.113 0.000 1.195 10 D HN 0.118 nan 8.370 nan 0.000 0.443 11 T N 2.311 116.895 114.554 0.049 0.000 2.791 11 T HA 0.528 4.847 4.350 -0.052 0.000 0.288 11 T C 0.391 175.147 174.700 0.094 0.000 0.999 11 T CA -0.668 61.452 62.100 0.032 0.000 0.952 11 T CB 0.309 69.191 68.868 0.024 0.000 0.938 11 T HN 0.261 nan 8.240 nan 0.000 0.444 12 I N -0.004 120.638 120.570 0.119 0.000 2.863 12 I HA 0.812 4.951 4.170 -0.052 0.000 0.311 12 I C -0.269 176.039 176.117 0.319 0.000 1.026 12 I CA -0.788 60.676 61.300 0.274 0.000 1.077 12 I CB 2.058 40.339 38.000 0.468 0.000 1.262 12 I HN 0.284 nan 8.210 nan 0.000 0.461 13 T N 2.159 116.914 114.554 0.335 0.000 2.918 13 T HA 0.716 5.035 4.350 -0.052 0.000 0.286 13 T C 0.084 174.913 174.700 0.214 0.000 1.026 13 T CA -0.400 61.848 62.100 0.246 0.000 1.031 13 T CB 1.751 70.673 68.868 0.090 0.000 1.046 13 T HN 0.995 nan 8.240 nan 0.000 0.479 14 G N 0.912 109.634 108.800 -0.129 0.000 3.262 14 G HA2 0.681 4.610 3.960 -0.052 0.000 0.229 14 G HA3 0.681 4.610 3.960 -0.052 0.000 0.229 14 G C -1.561 173.128 174.900 -0.351 0.000 1.280 14 G CA -0.532 44.242 45.100 -0.543 0.000 0.951 14 G HN 0.632 nan 8.290 nan 0.000 0.589 15 L N 1.367 122.359 121.223 -0.385 0.000 2.333 15 L HA 0.501 4.810 4.340 -0.052 0.000 0.280 15 L C -1.098 175.656 176.870 -0.192 0.000 1.004 15 L CA -0.691 54.020 54.840 -0.215 0.000 0.820 15 L CB 1.305 43.268 42.059 -0.160 0.000 1.247 15 L HN 0.582 nan 8.230 nan 0.000 0.416 16 N N 4.025 122.650 118.700 -0.125 0.000 2.437 16 N HA 0.359 5.068 4.740 -0.052 0.000 0.243 16 N C 0.200 175.675 175.510 -0.059 0.000 1.041 16 N CA 0.065 53.066 53.050 -0.082 0.000 0.940 16 N CB 1.474 39.929 38.487 -0.054 0.000 1.133 16 N HN 0.642 nan 8.380 nan 0.000 0.506 17 A N 3.760 126.550 122.820 -0.050 0.000 2.415 17 A HA 0.328 4.617 4.320 -0.052 0.000 0.248 17 A C 1.154 178.725 177.584 -0.022 0.000 1.299 17 A CA -0.198 51.818 52.037 -0.036 0.000 0.899 17 A CB -0.733 18.246 19.000 -0.035 0.000 0.997 17 A HN 0.804 nan 8.150 nan 0.000 0.506 18 I N -1.807 118.753 120.570 -0.018 0.000 4.624 18 I HA -0.449 3.690 4.170 -0.052 0.000 0.049 18 I C 1.714 177.829 176.117 -0.002 0.000 0.621 18 I CA 2.284 63.578 61.300 -0.009 0.000 0.836 18 I CB -1.073 36.922 38.000 -0.008 0.000 0.765 18 I HN 0.543 nan 8.210 nan 0.000 0.159 19 I N 0.113 120.681 120.570 -0.004 0.000 2.928 19 I HA 0.099 4.238 4.170 -0.052 0.000 0.266 19 I C 0.694 176.815 176.117 0.007 0.000 1.234 19 I CA 1.445 62.745 61.300 0.001 0.000 1.483 19 I CB -0.505 37.492 38.000 -0.005 0.000 1.097 19 I HN 0.747 nan 8.210 nan 0.000 0.455 20 N N -0.127 118.577 118.700 0.006 0.000 3.227 20 N HA 0.342 5.051 4.740 -0.052 0.000 0.241 20 N C -1.589 173.927 175.510 0.010 0.000 1.480 20 N CA -0.925 52.137 53.050 0.021 0.000 0.886 20 N CB 0.843 39.344 38.487 0.023 0.000 1.406 20 N HN 0.146 nan 8.380 nan 0.000 0.514 21 E N -0.600 119.621 120.200 0.035 0.000 2.191 21 E HA 0.718 5.037 4.350 -0.052 0.000 0.263 21 E C -1.196 175.404 176.600 -0.001 0.000 0.881 21 E CA -1.104 55.288 56.400 -0.013 0.000 0.757 21 E CB 1.999 31.728 29.700 0.048 0.000 1.147 21 E HN 0.709 nan 8.360 nan 0.000 0.414 22 A N 3.006 125.742 122.820 -0.140 0.000 2.340 22 A HA 0.764 5.053 4.320 -0.052 0.000 0.331 22 A C -1.209 176.219 177.584 -0.260 0.000 1.140 22 A CA -0.563 51.427 52.037 -0.080 0.000 0.801 22 A CB 0.538 19.483 19.000 -0.092 0.000 1.234 22 A HN 0.550 nan 8.150 nan 0.000 0.469 23 F N 1.781 121.782 119.950 0.085 0.000 2.646 23 F HA 0.414 4.909 4.527 -0.052 0.000 0.364 23 F C -0.401 175.414 175.800 0.024 0.000 1.137 23 F CA -0.172 57.920 58.000 0.153 0.000 1.085 23 F CB 1.320 40.518 39.000 0.331 0.000 1.331 23 F HN 0.334 nan 8.300 nan 0.000 0.472 24 L N 2.069 123.349 121.223 0.094 0.000 2.317 24 L HA 0.738 5.047 4.340 -0.052 0.000 0.281 24 L C 0.970 177.882 176.870 0.069 0.000 1.024 24 L CA -0.890 53.900 54.840 -0.083 0.000 0.810 24 L CB 1.625 43.453 42.059 -0.385 0.000 1.240 24 L HN 0.809 nan 8.230 nan 0.000 0.427 25 G N 2.894 111.701 108.800 0.012 0.000 2.149 25 G HA2 -0.244 3.685 3.960 -0.052 0.000 0.235 25 G HA3 -0.244 3.685 3.960 -0.052 0.000 0.235 25 G C -0.010 174.897 174.900 0.013 0.000 1.018 25 G CA -0.427 44.724 45.100 0.086 0.000 0.728 25 G HN 0.504 nan 8.290 nan 0.000 0.508 26 I N 2.589 122.975 120.570 -0.307 0.000 2.517 26 I HA 0.205 4.344 4.170 -0.052 0.000 0.285 26 I C -1.338 174.535 176.117 -0.406 0.000 1.106 26 I CA -1.796 59.098 61.300 -0.677 0.000 1.402 26 I CB 0.783 38.373 38.000 -0.684 0.000 1.399 26 I HN -0.015 nan 8.210 nan 0.000 0.535 27 P HA 0.056 nan 4.420 nan 0.000 0.280 27 P C -0.235 176.836 177.300 -0.383 0.000 1.244 27 P CA -0.058 62.797 63.100 -0.409 0.000 0.784 27 P CB 0.714 32.078 31.700 -0.560 0.000 0.913 28 F N 0.944 120.697 119.950 -0.328 0.000 2.728 28 F HA 0.699 5.194 4.527 -0.053 0.000 0.314 28 F C 0.155 175.995 175.800 0.067 0.000 1.094 28 F CA -0.587 57.286 58.000 -0.211 0.000 1.217 28 F CB 0.173 38.887 39.000 -0.477 0.000 1.056 28 F HN 0.328 nan 8.300 nan 0.000 0.577 29 A N 0.158 122.789 122.820 -0.315 0.000 2.569 29 A HA 0.644 4.933 4.320 -0.052 0.000 0.290 29 A C -0.896 176.700 177.584 0.020 0.000 1.136 29 A CA -0.789 51.179 52.037 -0.114 0.000 0.710 29 A CB 1.008 19.816 19.000 -0.319 0.000 1.303 29 A HN 0.055 nan 8.150 nan 0.000 0.413 30 E N 0.913 121.149 120.200 0.060 0.000 2.354 30 E HA 0.314 4.633 4.350 -0.052 0.000 0.269 30 E C -2.377 174.223 176.600 -0.000 0.000 1.036 30 E CA -1.681 54.759 56.400 0.066 0.000 0.876 30 E CB 0.074 29.788 29.700 0.024 0.000 1.009 30 E HN 0.228 nan 8.360 nan 0.000 0.416 31 P HA -0.015 nan 4.420 nan 0.000 0.260 31 P C -2.149 175.130 177.300 -0.034 0.000 1.185 31 P CA -0.538 62.545 63.100 -0.028 0.000 0.763 31 P CB -0.014 31.682 31.700 -0.006 0.000 0.776 32 P HA 0.037 nan 4.420 nan 0.000 0.228 32 P C -0.171 177.095 177.300 -0.056 0.000 1.748 32 P CA 0.312 63.384 63.100 -0.047 0.000 0.909 32 P CB 0.246 31.916 31.700 -0.050 0.000 1.882 33 V N 0.315 120.205 119.914 -0.041 0.000 2.966 33 V HA 0.662 4.751 4.120 -0.052 0.000 0.317 33 V C 1.379 177.457 176.094 -0.026 0.000 1.070 33 V CA 1.010 63.288 62.300 -0.036 0.000 1.008 33 V CB 0.983 32.791 31.823 -0.025 0.000 1.070 33 V HN 0.630 nan 8.190 nan 0.000 0.457 34 G N 3.996 112.786 108.800 -0.017 0.000 2.665 34 G HA2 -0.387 3.542 3.960 -0.052 0.000 0.326 34 G HA3 -0.387 3.542 3.960 -0.052 0.000 0.326 34 G C 0.805 175.703 174.900 -0.003 0.000 1.231 34 G CA 0.849 45.948 45.100 -0.001 0.000 0.992 34 G HN 0.807 nan 8.290 nan 0.000 0.549 35 N N 0.989 119.697 118.700 0.013 0.000 2.571 35 N HA 0.086 4.795 4.740 -0.052 0.000 0.189 35 N C 1.963 177.487 175.510 0.023 0.000 1.154 35 N CA 0.720 53.787 53.050 0.028 0.000 0.907 35 N CB 0.061 38.568 38.487 0.033 0.000 0.977 35 N HN 0.489 nan 8.380 nan 0.000 0.449 36 L N 0.161 121.383 121.223 -0.001 0.000 2.607 36 L HA 0.167 4.476 4.340 -0.052 0.000 0.228 36 L C 0.558 177.404 176.870 -0.040 0.000 1.123 36 L CA -0.105 54.733 54.840 -0.002 0.000 0.890 36 L CB 0.235 42.292 42.059 -0.003 0.000 1.103 36 L HN -0.105 nan 8.230 nan 0.000 0.468 37 R N 0.115 120.544 120.500 -0.119 0.000 2.640 37 R HA -0.010 4.299 4.340 -0.052 0.000 0.270 37 R C 0.309 176.436 176.300 -0.289 0.000 1.024 37 R CA 0.147 56.022 56.100 -0.375 0.000 1.085 37 R CB 0.104 30.006 30.300 -0.664 0.000 0.963 37 R HN 0.031 nan 8.270 nan 0.000 0.426 38 F N -1.738 118.266 119.950 0.090 0.000 2.890 38 F HA -0.365 4.131 4.527 -0.053 0.000 0.346 38 F C 0.385 176.205 175.800 0.032 0.000 0.660 38 F CA 1.051 59.081 58.000 0.049 0.000 1.091 38 F CB -1.467 37.563 39.000 0.051 0.000 1.535 38 F HN 0.500 nan 8.300 nan 0.000 0.314 39 K N 1.095 121.580 120.400 0.141 0.000 2.090 39 K HA 0.331 4.620 4.320 -0.052 0.000 0.249 39 K C 0.151 176.799 176.600 0.080 0.000 0.995 39 K CA -0.959 55.391 56.287 0.106 0.000 0.914 39 K CB 0.532 33.082 32.500 0.082 0.000 1.057 39 K HN -0.161 nan 8.250 nan 0.000 0.462 40 D N 2.885 123.334 120.400 0.081 0.000 2.449 40 D HA 0.026 4.635 4.640 -0.052 0.000 0.236 40 D C -2.047 174.297 176.300 0.073 0.000 1.149 40 D CA -0.750 53.302 54.000 0.087 0.000 0.878 40 D CB 0.054 40.913 40.800 0.098 0.000 1.198 40 D HN 0.242 nan 8.370 nan 0.000 0.446 41 P HA 0.116 nan 4.420 nan 0.000 0.274 41 P C -0.775 176.570 177.300 0.074 0.000 1.231 41 P CA -0.431 62.705 63.100 0.059 0.000 0.790 41 P CB 0.838 32.581 31.700 0.071 0.000 0.951 42 V N 3.675 123.623 119.914 0.056 0.000 2.417 42 V HA 0.282 4.371 4.120 -0.052 0.000 0.291 42 V C -2.167 173.984 176.094 0.094 0.000 1.024 42 V CA -2.224 60.118 62.300 0.070 0.000 0.861 42 V CB 1.279 33.130 31.823 0.046 0.000 0.985 42 V HN 0.518 nan 8.190 nan 0.000 0.436 43 P HA -0.033 nan 4.420 nan 0.000 0.265 43 P C -0.813 176.598 177.300 0.185 0.000 1.187 43 P CA 0.135 63.350 63.100 0.192 0.000 0.766 43 P CB 0.184 31.994 31.700 0.184 0.000 0.820 44 Y N 2.419 122.790 120.300 0.118 0.000 2.425 44 Y HA 0.120 4.640 4.550 -0.051 0.000 0.331 44 Y C 1.415 177.382 175.900 0.112 0.000 1.157 44 Y CA 0.958 59.114 58.100 0.094 0.000 1.372 44 Y CB 0.658 39.183 38.460 0.109 0.000 1.253 44 Y HN 0.428 nan 8.280 nan 0.000 0.536 45 S N 2.243 117.710 115.700 -0.387 0.000 2.549 45 S HA 0.318 4.757 4.470 -0.052 0.000 0.225 45 S C 0.954 175.392 174.600 -0.270 0.000 1.039 45 S CA 0.044 58.119 58.200 -0.210 0.000 0.942 45 S CB -0.265 62.859 63.200 -0.126 0.000 0.881 45 S HN 0.861 nan 8.310 nan 0.000 0.503 46 G N 1.490 109.886 108.800 -0.673 0.000 2.631 46 G HA2 0.415 4.344 3.960 -0.052 0.000 0.271 46 G HA3 0.415 4.344 3.960 -0.052 0.000 0.271 46 G C -0.497 174.477 174.900 0.125 0.000 1.302 46 G CA -0.160 44.784 45.100 -0.260 0.000 1.002 46 G HN 0.396 nan 8.290 nan 0.000 0.519 47 S N -1.338 114.471 115.700 0.183 0.000 2.451 47 S HA 0.423 4.862 4.470 -0.052 0.000 0.301 47 S C 0.836 175.602 174.600 0.276 0.000 1.116 47 S CA -0.819 57.509 58.200 0.214 0.000 1.093 47 S CB 0.948 64.225 63.200 0.129 0.000 1.017 47 S HN 0.399 nan 8.310 nan 0.000 0.482 48 L N 3.565 124.963 121.223 0.292 0.000 2.693 48 L HA 0.313 4.622 4.340 -0.052 0.000 0.235 48 L C 0.754 177.773 176.870 0.247 0.000 1.127 48 L CA -0.266 54.766 54.840 0.320 0.000 0.914 48 L CB -0.370 41.929 42.059 0.400 0.000 1.193 48 L HN 0.614 nan 8.230 nan 0.000 0.502 49 N N 1.152 119.958 118.700 0.176 0.000 2.294 49 N HA 0.076 4.785 4.740 -0.052 0.000 0.263 49 N C 1.275 176.845 175.510 0.101 0.000 1.281 49 N CA 1.542 54.668 53.050 0.126 0.000 0.846 49 N CB 0.490 39.031 38.487 0.090 0.000 1.061 49 N HN 0.325 nan 8.380 nan 0.000 0.478 50 G N 1.640 110.494 108.800 0.089 0.000 2.205 50 G HA2 -0.302 3.627 3.960 -0.052 0.000 0.261 50 G HA3 -0.302 3.627 3.960 -0.052 0.000 0.261 50 G C -0.029 174.885 174.900 0.023 0.000 0.980 50 G CA 0.305 45.437 45.100 0.053 0.000 0.632 50 G HN 0.662 nan 8.290 nan 0.000 0.533 51 Q N 0.416 120.232 119.800 0.027 0.000 2.306 51 Q HA 0.502 4.811 4.340 -0.052 0.000 0.241 51 Q C 0.381 176.223 176.000 -0.264 0.000 0.948 51 Q CA 0.025 55.739 55.803 -0.147 0.000 0.886 51 Q CB 0.766 29.376 28.738 -0.213 0.000 1.227 51 Q HN 0.604 nan 8.270 nan 0.000 0.457 52 K N 0.551 120.692 120.400 -0.431 0.000 2.206 52 K HA 0.447 4.736 4.320 -0.052 0.000 0.264 52 K C -1.298 174.939 176.600 -0.605 0.000 0.967 52 K CA -0.500 55.587 56.287 -0.334 0.000 0.844 52 K CB 0.857 33.257 32.500 -0.166 0.000 1.099 52 K HN 0.322 nan 8.250 nan 0.000 0.441 53 F N 2.533 122.517 119.950 0.057 0.000 2.363 53 F HA 0.203 4.699 4.527 -0.052 0.000 0.366 53 F C 0.645 176.422 175.800 -0.038 0.000 1.083 53 F CA -0.791 57.234 58.000 0.041 0.000 1.176 53 F CB 1.690 40.771 39.000 0.135 0.000 1.432 53 F HN 0.820 nan 8.300 nan 0.000 0.482 54 T N -2.895 111.668 114.554 0.015 0.000 3.085 54 T HA 0.309 4.628 4.350 -0.052 0.000 0.264 54 T C 0.266 174.928 174.700 -0.062 0.000 1.019 54 T CA 0.050 62.121 62.100 -0.048 0.000 0.910 54 T CB -0.092 68.735 68.868 -0.068 0.000 1.059 54 T HN 0.317 nan 8.240 nan 0.000 0.542 55 S N -0.150 115.522 115.700 -0.046 0.000 2.550 55 S HA 0.616 5.055 4.470 -0.052 0.000 0.270 55 S C -1.330 173.243 174.600 -0.045 0.000 1.145 55 S CA -1.075 57.096 58.200 -0.049 0.000 0.852 55 S CB 0.585 63.787 63.200 0.003 0.000 1.119 55 S HN 0.161 nan 8.310 nan 0.000 0.465 56 Y N 1.704 122.017 120.300 0.021 0.000 2.526 56 Y HA 0.441 4.962 4.550 -0.047 0.000 0.330 56 Y C 1.587 177.490 175.900 0.006 0.000 1.156 56 Y CA 1.343 59.453 58.100 0.017 0.000 1.419 56 Y CB 0.293 38.748 38.460 -0.009 0.000 1.250 56 Y HN 1.055 nan 8.280 nan 0.000 0.540 57 G N 4.408 113.310 108.800 0.170 0.000 2.621 57 G HA2 0.348 4.277 3.960 -0.052 0.000 0.271 57 G HA3 0.348 4.277 3.960 -0.052 0.000 0.271 57 G C -2.445 172.489 174.900 0.057 0.000 1.236 57 G CA -1.234 43.919 45.100 0.089 0.000 0.958 57 G HN 0.452 nan 8.290 nan 0.000 0.512 58 P HA 0.193 nan 4.420 nan 0.000 0.274 58 P C 0.132 177.400 177.300 -0.053 0.000 1.237 58 P CA -0.277 62.804 63.100 -0.032 0.000 0.793 58 P CB 1.208 32.882 31.700 -0.044 0.000 0.977 59 S N 0.506 116.152 115.700 -0.091 0.000 2.603 59 S HA 0.225 4.664 4.470 -0.052 0.000 0.268 59 S C 0.533 175.054 174.600 -0.131 0.000 1.317 59 S CA -0.659 57.467 58.200 -0.123 0.000 1.012 59 S CB -0.186 62.917 63.200 -0.163 0.000 0.926 59 S HN 0.563 nan 8.310 nan 0.000 0.539 60 c N 2.673 121.192 118.600 -0.134 0.000 2.758 60 c HA 0.247 4.786 4.570 -0.052 0.000 0.371 60 c C 1.293 175.220 174.090 -0.272 0.000 1.342 60 c CA -0.818 55.397 56.329 -0.189 0.000 2.257 60 c CB -0.631 41.805 42.510 -0.122 0.000 2.621 60 c HN 0.789 nan 8.230 nan 0.000 0.730 61 M N 2.109 121.391 119.600 -0.530 0.000 2.250 61 M HA 0.100 4.549 4.480 -0.052 0.000 0.337 61 M C 0.115 176.207 176.300 -0.347 0.000 1.161 61 M CA 1.174 56.056 55.300 -0.696 0.000 1.088 61 M CB -0.219 31.321 32.600 -1.767 0.000 1.639 61 M HN 0.614 nan 8.290 nan 0.000 0.447 62 Q N 1.833 121.563 119.800 -0.117 0.000 2.312 62 Q HA 0.374 4.683 4.340 -0.052 0.000 0.263 62 Q C -0.664 175.469 176.000 0.222 0.000 0.995 62 Q CA -0.492 55.368 55.803 0.095 0.000 0.853 62 Q CB 2.471 31.265 28.738 0.093 0.000 1.300 62 Q HN 0.602 nan 8.270 nan 0.000 0.448 63 Q N 2.176 122.154 119.800 0.296 0.000 2.243 63 Q HA 0.130 4.439 4.340 -0.052 0.000 0.252 63 Q C -0.287 175.823 176.000 0.182 0.000 0.909 63 Q CA -0.539 55.437 55.803 0.288 0.000 0.922 63 Q CB 0.931 29.861 28.738 0.321 0.000 1.215 63 Q HN 0.450 nan 8.270 nan 0.000 0.427 64 N N 4.626 123.399 118.700 0.123 0.000 2.452 64 N HA 0.033 4.742 4.740 -0.052 0.000 0.266 64 N C -2.103 173.400 175.510 -0.011 0.000 1.209 64 N CA -1.336 51.733 53.050 0.033 0.000 0.929 64 N CB 1.165 39.662 38.487 0.017 0.000 1.063 64 N HN 0.459 nan 8.380 nan 0.000 0.472 65 P HA -0.061 nan 4.420 nan 0.000 0.222 65 P C 0.250 177.393 177.300 -0.262 0.000 1.147 65 P CA 1.060 63.937 63.100 -0.371 0.000 0.790 65 P CB 0.357 31.700 31.700 -0.595 0.000 0.780 66 E N -0.675 119.439 120.200 -0.144 0.000 2.463 66 E HA 0.147 4.466 4.350 -0.052 0.000 0.193 66 E C 1.132 177.695 176.600 -0.060 0.000 1.041 66 E CA -0.016 56.326 56.400 -0.096 0.000 0.879 66 E CB -0.292 29.358 29.700 -0.083 0.000 0.997 66 E HN 0.124 nan 8.360 nan 0.000 0.478 67 G N 0.869 109.651 108.800 -0.031 0.000 2.414 67 G HA2 0.211 4.140 3.960 -0.052 0.000 0.236 67 G HA3 0.211 4.140 3.960 -0.052 0.000 0.236 67 G C 0.025 174.912 174.900 -0.021 0.000 1.293 67 G CA 0.540 45.644 45.100 0.007 0.000 0.869 67 G HN 0.071 nan 8.290 nan 0.000 0.556 68 T N 0.102 114.623 114.554 -0.056 0.000 2.774 68 T HA 0.298 4.617 4.350 -0.052 0.000 0.325 68 T C 0.674 175.261 174.700 -0.188 0.000 1.753 68 T CA -0.136 61.835 62.100 -0.214 0.000 1.024 68 T CB 0.225 68.863 68.868 -0.382 0.000 1.628 68 T HN 0.808 nan 8.240 nan 0.000 0.497 69 F N 0.528 120.508 119.950 0.050 0.000 2.558 69 F HA 0.483 4.982 4.527 -0.047 0.000 0.298 69 F C 0.755 176.568 175.800 0.021 0.000 1.119 69 F CA -0.337 57.683 58.000 0.034 0.000 1.451 69 F CB -0.619 38.399 39.000 0.030 0.000 1.091 69 F HN 0.443 nan 8.300 nan 0.000 0.563 70 E N 1.880 121.904 120.200 -0.293 0.000 2.345 70 E HA 0.163 4.482 4.350 -0.052 0.000 0.259 70 E C -0.241 176.313 176.600 -0.076 0.000 1.117 70 E CA -0.579 55.758 56.400 -0.104 0.000 0.913 70 E CB 0.582 30.162 29.700 -0.201 0.000 1.057 70 E HN 0.428 nan 8.360 nan 0.000 0.432 71 E N 1.611 121.790 120.200 -0.035 0.000 2.156 71 E HA 0.348 4.667 4.350 -0.052 0.000 0.279 71 E C -0.938 175.635 176.600 -0.046 0.000 0.965 71 E CA -0.758 55.623 56.400 -0.032 0.000 0.789 71 E CB 0.655 30.349 29.700 -0.011 0.000 1.098 71 E HN 0.512 nan 8.360 nan 0.000 0.397 72 N N 1.705 120.375 118.700 -0.050 0.000 2.591 72 N HA 0.107 4.816 4.740 -0.052 0.000 0.263 72 N C -0.409 175.074 175.510 -0.045 0.000 1.308 72 N CA -0.855 52.164 53.050 -0.051 0.000 0.837 72 N CB 0.957 39.405 38.487 -0.065 0.000 1.548 72 N HN 0.367 nan 8.380 nan 0.000 0.493 73 L N 0.902 122.099 121.223 -0.043 0.000 2.131 73 L HA 0.241 4.551 4.340 -0.052 0.000 0.210 73 L C 2.046 178.889 176.870 -0.045 0.000 1.092 73 L CA 2.228 57.044 54.840 -0.041 0.000 0.759 73 L CB -0.918 41.118 42.059 -0.038 0.000 0.903 73 L HN 0.960 nan 8.230 nan 0.000 0.435 74 G N -1.093 107.678 108.800 -0.049 0.000 2.402 74 G HA2 -0.309 3.620 3.960 -0.052 0.000 0.216 74 G HA3 -0.309 3.620 3.960 -0.052 0.000 0.216 74 G C 1.709 176.575 174.900 -0.057 0.000 1.162 74 G CA 0.823 45.892 45.100 -0.053 0.000 0.777 74 G HN 0.401 nan 8.290 nan 0.000 0.539 75 K N -0.042 120.325 120.400 -0.054 0.000 2.002 75 K HA -0.109 4.180 4.320 -0.052 0.000 0.209 75 K C 2.598 179.170 176.600 -0.046 0.000 1.048 75 K CA 1.852 58.109 56.287 -0.050 0.000 0.930 75 K CB -0.469 32.004 32.500 -0.046 0.000 0.714 75 K HN 0.274 nan 8.250 nan 0.000 0.438 76 T N 1.096 115.625 114.554 -0.041 0.000 2.622 76 T HA -0.181 4.138 4.350 -0.052 0.000 0.266 76 T C 1.973 176.645 174.700 -0.048 0.000 1.047 76 T CA 1.599 63.677 62.100 -0.038 0.000 1.159 76 T CB -0.553 68.295 68.868 -0.032 0.000 0.863 76 T HN 0.447 nan 8.240 nan 0.000 0.422 77 A N 1.286 124.076 122.820 -0.050 0.000 1.892 77 A HA -0.075 4.214 4.320 -0.052 0.000 0.218 77 A C 2.383 179.922 177.584 -0.076 0.000 1.188 77 A CA 1.470 53.473 52.037 -0.056 0.000 0.631 77 A CB -1.071 17.898 19.000 -0.053 0.000 0.822 77 A HN 0.479 nan 8.150 nan 0.000 0.447 78 L N -0.803 120.372 121.223 -0.081 0.000 2.083 78 L HA -0.196 4.113 4.340 -0.052 0.000 0.209 78 L C 2.050 178.839 176.870 -0.136 0.000 1.083 78 L CA 1.569 56.343 54.840 -0.109 0.000 0.752 78 L CB -0.538 41.463 42.059 -0.097 0.000 0.899 78 L HN 0.371 nan 8.230 nan 0.000 0.433 79 D N -0.154 120.188 120.400 -0.097 0.000 2.144 79 D HA -0.138 4.471 4.640 -0.052 0.000 0.200 79 D C 2.354 178.590 176.300 -0.107 0.000 0.978 79 D CA 0.993 54.938 54.000 -0.090 0.000 0.833 79 D CB -0.018 40.755 40.800 -0.045 0.000 0.961 79 D HN 0.272 nan 8.370 nan 0.000 0.470 80 L N 0.105 121.273 121.223 -0.092 0.000 2.083 80 L HA -0.137 4.172 4.340 -0.052 0.000 0.209 80 L C 2.473 179.275 176.870 -0.113 0.000 1.083 80 L CA 0.608 55.400 54.840 -0.080 0.000 0.752 80 L CB -0.364 41.660 42.059 -0.058 0.000 0.899 80 L HN -0.043 nan 8.230 nan 0.000 0.433 81 V N -0.511 119.304 119.914 -0.165 0.000 2.323 81 V HA -0.247 3.842 4.120 -0.052 0.000 0.244 81 V C 2.407 178.196 176.094 -0.508 0.000 1.041 81 V CA 1.716 63.879 62.300 -0.230 0.000 1.025 81 V CB -0.371 31.326 31.823 -0.211 0.000 0.656 81 V HN 0.368 nan 8.190 nan 0.000 0.451 82 M N -0.296 118.897 119.600 -0.680 0.000 2.229 82 M HA -0.186 4.263 4.480 -0.052 0.000 0.264 82 M C 2.243 178.301 176.300 -0.403 0.000 1.063 82 M CA 1.653 56.339 55.300 -1.023 0.000 1.114 82 M CB -0.309 31.934 32.600 -0.596 0.000 1.387 82 M HN 0.391 nan 8.290 nan 0.000 0.420 83 Q N 0.969 120.648 119.800 -0.200 0.000 2.425 83 Q HA 0.014 4.324 4.340 -0.052 0.000 0.204 83 Q C 0.267 176.262 176.000 -0.008 0.000 0.933 83 Q CA 0.105 55.873 55.803 -0.058 0.000 0.939 83 Q CB 0.329 29.041 28.738 -0.044 0.000 1.044 83 Q HN 0.458 nan 8.270 nan 0.000 0.513 84 S N 0.445 116.137 115.700 -0.013 0.000 2.572 84 S HA 0.049 4.488 4.470 -0.052 0.000 0.279 84 S C 0.748 175.403 174.600 0.092 0.000 1.341 84 S CA -0.103 58.119 58.200 0.036 0.000 1.043 84 S CB 1.277 64.499 63.200 0.036 0.000 0.887 84 S HN 0.435 nan 8.310 nan 0.000 0.516 85 K N 1.789 122.227 120.400 0.063 0.000 2.097 85 K HA -0.076 4.213 4.320 -0.052 0.000 0.206 85 K C 1.718 178.357 176.600 0.064 0.000 1.049 85 K CA 1.401 57.723 56.287 0.058 0.000 0.933 85 K CB -0.990 31.529 32.500 0.032 0.000 0.717 85 K HN 0.452 nan 8.250 nan 0.000 0.442 86 V N 0.245 120.201 119.914 0.070 0.000 2.358 86 V HA -0.159 3.930 4.120 -0.052 0.000 0.246 86 V C 1.868 178.002 176.094 0.066 0.000 1.047 86 V CA 1.611 63.942 62.300 0.052 0.000 1.035 86 V CB -0.463 31.388 31.823 0.046 0.000 0.658 86 V HN 0.427 nan 8.190 nan 0.000 0.452 87 F N 1.064 121.000 119.950 -0.024 0.000 2.146 87 F HA -0.118 4.371 4.527 -0.064 0.000 0.298 87 F C 2.429 178.210 175.800 -0.031 0.000 1.096 87 F CA 2.213 60.195 58.000 -0.029 0.000 1.275 87 F CB -0.228 38.756 39.000 -0.027 0.000 1.008 87 F HN 0.220 nan 8.300 nan 0.000 0.480 88 Q N -0.339 119.589 119.800 0.213 0.000 2.369 88 Q HA -0.051 4.258 4.340 -0.052 0.000 0.206 88 Q C 2.193 178.189 176.000 -0.006 0.000 0.963 88 Q CA 0.858 56.726 55.803 0.109 0.000 0.894 88 Q CB -0.214 28.592 28.738 0.113 0.000 0.965 88 Q HN 0.528 nan 8.270 nan 0.000 0.475 89 A N -0.173 122.633 122.820 -0.023 0.000 1.975 89 A HA -0.019 4.270 4.320 -0.052 0.000 0.215 89 A C 2.124 179.653 177.584 -0.091 0.000 1.170 89 A CA 0.574 52.586 52.037 -0.043 0.000 0.656 89 A CB -0.007 18.978 19.000 -0.025 0.000 0.821 89 A HN 0.166 nan 8.150 nan 0.000 0.449 90 V N -0.417 119.403 119.914 -0.157 0.000 2.331 90 V HA 0.031 4.120 4.120 -0.052 0.000 0.242 90 V C 0.465 176.396 176.094 -0.271 0.000 1.034 90 V CA 0.910 63.083 62.300 -0.212 0.000 1.027 90 V CB -0.368 31.296 31.823 -0.265 0.000 0.667 90 V HN 0.347 nan 8.190 nan 0.000 0.457 91 L N 2.982 123.950 121.223 -0.424 0.000 2.435 91 L HA 0.441 4.750 4.340 -0.052 0.000 0.253 91 L C -2.460 174.272 176.870 -0.229 0.000 1.087 91 L CA -2.432 52.175 54.840 -0.388 0.000 0.950 91 L CB 0.241 41.942 42.059 -0.597 0.000 1.304 91 L HN 0.214 nan 8.230 nan 0.000 0.453 92 P HA 0.205 nan 4.420 nan 0.000 0.275 92 P C -0.866 176.399 177.300 -0.058 0.000 1.227 92 P CA -0.248 62.815 63.100 -0.062 0.000 0.781 92 P CB 1.145 32.816 31.700 -0.049 0.000 0.906 93 Q N 0.745 120.519 119.800 -0.042 0.000 2.433 93 Q HA 0.780 5.089 4.340 -0.052 0.000 0.279 93 Q C -1.110 174.831 176.000 -0.099 0.000 1.105 93 Q CA -1.004 54.751 55.803 -0.080 0.000 0.815 93 Q CB 2.069 30.758 28.738 -0.083 0.000 1.403 93 Q HN 0.393 nan 8.270 nan 0.000 0.435 94 S N -0.481 115.130 115.700 -0.148 0.000 2.586 94 S HA 0.123 4.562 4.470 -0.052 0.000 0.277 94 S C -0.432 174.040 174.600 -0.213 0.000 1.131 94 S CA -0.513 57.597 58.200 -0.150 0.000 0.848 94 S CB 1.673 64.819 63.200 -0.091 0.000 1.091 94 S HN 0.798 nan 8.310 nan 0.000 0.453 95 E N 0.777 120.845 120.200 -0.219 0.000 2.274 95 E HA -0.054 4.265 4.350 -0.052 0.000 0.194 95 E C -0.333 176.178 176.600 -0.148 0.000 0.996 95 E CA 0.508 56.764 56.400 -0.239 0.000 0.840 95 E CB 0.103 29.693 29.700 -0.184 0.000 0.772 95 E HN 0.505 nan 8.360 nan 0.000 0.491 96 D N 0.265 120.600 120.400 -0.109 0.000 2.494 96 D HA 0.018 4.627 4.640 -0.052 0.000 0.217 96 D C 0.046 176.293 176.300 -0.087 0.000 1.153 96 D CA -0.295 53.657 54.000 -0.080 0.000 0.954 96 D CB 0.121 40.893 40.800 -0.048 0.000 1.034 96 D HN 0.133 nan 8.370 nan 0.000 0.518 97 c N 2.279 120.816 118.600 -0.105 0.000 4.015 97 c HA 0.356 4.895 4.570 -0.052 0.000 0.323 97 c C 0.814 174.849 174.090 -0.091 0.000 1.724 97 c CA -0.606 55.671 56.329 -0.087 0.000 1.828 97 c CB -1.210 41.243 42.510 -0.094 0.000 3.083 97 c HN 0.432 nan 8.230 nan 0.000 0.640 98 L N 4.209 125.316 121.223 -0.194 0.000 2.382 98 L HA 0.293 4.602 4.340 -0.052 0.000 0.259 98 L C 0.596 177.173 176.870 -0.489 0.000 1.291 98 L CA 0.929 55.520 54.840 -0.415 0.000 1.176 98 L CB -0.704 40.935 42.059 -0.701 0.000 1.373 98 L HN 0.594 nan 8.230 nan 0.000 0.426 99 T N -0.821 113.705 114.554 -0.046 0.000 2.932 99 T HA 0.719 5.038 4.350 -0.052 0.000 0.289 99 T C -0.429 174.417 174.700 0.243 0.000 1.039 99 T CA -0.722 61.413 62.100 0.058 0.000 1.024 99 T CB 2.914 71.790 68.868 0.014 0.000 1.090 99 T HN 0.218 nan 8.240 nan 0.000 0.496 100 I N 0.976 121.536 120.570 -0.016 0.000 2.740 100 I HA 0.512 4.651 4.170 -0.052 0.000 0.303 100 I C -1.270 174.717 176.117 -0.218 0.000 1.044 100 I CA -1.067 60.090 61.300 -0.237 0.000 1.064 100 I CB 1.806 39.355 38.000 -0.751 0.000 1.249 100 I HN 0.692 nan 8.210 nan 0.000 0.433 101 N N 5.774 124.409 118.700 -0.109 0.000 2.258 101 N HA 0.469 5.178 4.740 -0.052 0.000 0.299 101 N C -1.555 173.951 175.510 -0.006 0.000 1.047 101 N CA -0.450 52.584 53.050 -0.028 0.000 0.814 101 N CB 2.737 41.289 38.487 0.109 0.000 1.413 101 N HN 0.188 nan 8.380 nan 0.000 0.478 102 V N 2.013 121.940 119.914 0.022 0.000 2.444 102 V HA 0.421 4.511 4.120 -0.052 0.000 0.294 102 V C -0.280 175.943 176.094 0.216 0.000 1.022 102 V CA -0.694 61.630 62.300 0.041 0.000 0.850 102 V CB 1.929 33.607 31.823 -0.242 0.000 0.992 102 V HN 0.350 nan 8.190 nan 0.000 0.426 103 V N 6.416 126.456 119.914 0.210 0.000 2.531 103 V HA 0.667 4.757 4.120 -0.052 0.000 0.301 103 V C -0.061 176.153 176.094 0.201 0.000 1.034 103 V CA -0.735 61.683 62.300 0.196 0.000 0.865 103 V CB 1.911 33.807 31.823 0.120 0.000 0.995 103 V HN 1.018 nan 8.190 nan 0.000 0.424 104 R N 3.939 124.565 120.500 0.209 0.000 2.888 104 R HA 0.760 5.069 4.340 -0.052 0.000 0.266 104 R C -3.151 173.229 176.300 0.133 0.000 1.020 104 R CA -2.317 53.893 56.100 0.184 0.000 0.963 104 R CB 1.757 32.201 30.300 0.240 0.000 1.197 104 R HN 0.311 nan 8.270 nan 0.000 0.481 105 P HA 0.118 nan 4.420 nan 0.000 0.269 105 P C -2.447 174.900 177.300 0.078 0.000 1.209 105 P CA -0.953 62.194 63.100 0.078 0.000 0.776 105 P CB 0.064 31.806 31.700 0.070 0.000 0.876 106 P HA 0.023 nan 4.420 nan 0.000 0.265 106 P C 0.870 178.203 177.300 0.054 0.000 1.193 106 P CA 1.293 64.422 63.100 0.049 0.000 0.765 106 P CB 0.075 31.794 31.700 0.031 0.000 0.823 107 G N 1.426 110.261 108.800 0.058 0.000 2.155 107 G HA2 -0.229 3.700 3.960 -0.052 0.000 0.257 107 G HA3 -0.229 3.700 3.960 -0.052 0.000 0.257 107 G C 0.291 175.231 174.900 0.067 0.000 0.983 107 G CA 0.168 45.302 45.100 0.056 0.000 0.676 107 G HN 0.583 nan 8.290 nan 0.000 0.528 108 T N 0.125 114.734 114.554 0.091 0.000 2.913 108 T HA 0.585 4.904 4.350 -0.052 0.000 0.297 108 T C 0.322 175.082 174.700 0.099 0.000 1.029 108 T CA 0.356 62.513 62.100 0.096 0.000 1.104 108 T CB 1.587 70.528 68.868 0.122 0.000 0.964 108 T HN 0.359 nan 8.240 nan 0.000 0.532 109 K N 0.416 120.861 120.400 0.075 0.000 2.480 109 K HA 0.705 4.994 4.320 -0.052 0.000 0.258 109 K C -0.606 176.020 176.600 0.042 0.000 0.990 109 K CA -0.698 55.622 56.287 0.056 0.000 0.857 109 K CB 1.583 34.106 32.500 0.038 0.000 1.384 109 K HN 0.687 nan 8.250 nan 0.000 0.446 110 A N 0.425 123.253 122.820 0.014 0.000 2.540 110 A HA 0.439 4.728 4.320 -0.052 0.000 0.239 110 A C 1.096 178.686 177.584 0.010 0.000 1.061 110 A CA 1.324 53.363 52.037 0.003 0.000 0.758 110 A CB -0.911 18.068 19.000 -0.035 0.000 0.991 110 A HN 1.034 nan 8.150 nan 0.000 0.502 111 G N 0.348 109.157 108.800 0.015 0.000 2.176 111 G HA2 0.028 3.957 3.960 -0.052 0.000 0.232 111 G HA3 0.028 3.957 3.960 -0.052 0.000 0.232 111 G C 1.129 176.040 174.900 0.019 0.000 0.986 111 G CA 0.974 46.082 45.100 0.012 0.000 0.643 111 G HN 1.914 nan 8.290 nan 0.000 0.522 112 A N 0.475 123.313 122.820 0.030 0.000 1.930 112 A HA 0.231 4.520 4.320 -0.052 0.000 0.217 112 A C 1.587 179.188 177.584 0.029 0.000 1.175 112 A CA 1.846 53.903 52.037 0.033 0.000 0.627 112 A CB -0.388 18.641 19.000 0.048 0.000 0.815 112 A HN 1.368 nan 8.150 nan 0.000 0.443 113 N N -1.023 117.694 118.700 0.030 0.000 2.738 113 N HA -0.123 4.586 4.740 -0.052 0.000 0.249 113 N C -0.646 174.878 175.510 0.023 0.000 1.047 113 N CA 0.851 53.914 53.050 0.023 0.000 0.707 113 N CB -1.726 36.769 38.487 0.014 0.000 0.937 113 N HN 0.554 nan 8.380 nan 0.000 0.545 114 L N -0.085 121.159 121.223 0.034 0.000 2.418 114 L HA 0.432 4.741 4.340 -0.052 0.000 0.265 114 L C -1.589 175.297 176.870 0.025 0.000 1.143 114 L CA -1.656 53.203 54.840 0.032 0.000 0.809 114 L CB 0.430 42.518 42.059 0.048 0.000 1.124 114 L HN -0.129 nan 8.230 nan 0.000 0.456 115 P HA 0.087 nan 4.420 nan 0.000 0.272 115 P C -1.019 176.291 177.300 0.016 0.000 1.230 115 P CA -0.180 62.922 63.100 0.003 0.000 0.788 115 P CB 0.809 32.501 31.700 -0.014 0.000 0.949 116 V N 3.331 123.251 119.914 0.011 0.000 2.495 116 V HA 0.418 4.507 4.120 -0.052 0.000 0.298 116 V C 0.042 176.145 176.094 0.015 0.000 1.031 116 V CA -0.359 61.954 62.300 0.021 0.000 0.871 116 V CB 1.483 33.317 31.823 0.018 0.000 0.988 116 V HN 0.463 nan 8.190 nan 0.000 0.432 117 M N 5.521 125.137 119.600 0.028 0.000 2.072 117 M HA 0.490 4.939 4.480 -0.052 0.000 0.331 117 M C -0.928 175.458 176.300 0.143 0.000 1.004 117 M CA -0.292 55.035 55.300 0.045 0.000 0.952 117 M CB 1.776 34.323 32.600 -0.088 0.000 1.511 117 M HN 0.470 nan 8.290 nan 0.000 0.422 118 L N 4.773 126.100 121.223 0.174 0.000 2.259 118 L HA 0.371 4.680 4.340 -0.052 0.000 0.288 118 L C -0.844 176.060 176.870 0.057 0.000 1.051 118 L CA -0.259 54.612 54.840 0.052 0.000 0.824 118 L CB 0.574 42.600 42.059 -0.055 0.000 1.206 118 L HN 0.759 nan 8.230 nan 0.000 0.429 119 W N 7.805 128.899 121.300 -0.344 0.000 2.287 119 W HA 0.397 5.024 4.660 -0.055 0.000 0.313 119 W C -1.381 174.887 176.519 -0.419 0.000 1.267 119 W CA -0.725 56.202 57.345 -0.696 0.000 1.201 119 W CB 1.093 30.179 29.460 -0.624 0.000 1.196 119 W HN 0.362 nan 8.180 nan 0.000 0.536 120 I N 9.583 129.361 120.570 -1.321 0.000 2.420 120 I HA 0.101 4.240 4.170 -0.052 0.000 0.282 120 I C 0.194 175.344 176.117 -1.612 0.000 1.019 120 I CA -0.966 59.660 61.300 -1.123 0.000 1.130 120 I CB 0.446 37.966 38.000 -0.799 0.000 1.262 120 I HN 0.244 nan 8.210 nan 0.000 0.454 121 F N 4.774 124.047 119.950 -1.127 0.000 2.539 121 F HA 0.649 5.145 4.527 -0.050 0.000 0.340 121 F C 0.687 176.225 175.800 -0.437 0.000 1.185 121 F CA -0.467 57.020 58.000 -0.856 0.000 1.333 121 F CB 0.051 38.987 39.000 -0.106 0.000 1.152 121 F HN 0.355 nan 8.300 nan 0.000 0.602 122 G N -0.947 107.811 108.800 -0.070 0.000 2.600 122 G HA2 0.567 4.497 3.960 -0.052 0.000 0.303 122 G HA3 0.567 4.497 3.960 -0.052 0.000 0.303 122 G C -0.192 174.848 174.900 0.233 0.000 1.253 122 G CA -0.837 44.230 45.100 -0.055 0.000 0.974 122 G HN 1.517 nan 8.290 nan 0.000 0.483 123 G N -1.964 106.863 108.800 0.044 0.000 4.571 123 G HA2 0.478 4.407 3.960 -0.052 0.000 0.226 123 G HA3 0.478 4.407 3.960 -0.052 0.000 0.226 123 G C 0.829 175.683 174.900 -0.077 0.000 1.529 123 G CA 0.990 46.148 45.100 0.097 0.000 1.161 123 G HN 2.229 nan 8.290 nan 0.000 0.572 124 G N -0.036 108.584 108.800 -0.300 0.000 2.155 124 G HA2 -0.170 3.759 3.960 -0.052 0.000 0.257 124 G HA3 -0.170 3.759 3.960 -0.052 0.000 0.257 124 G C 0.800 175.763 174.900 0.104 0.000 0.983 124 G CA 0.389 45.345 45.100 -0.241 0.000 0.676 124 G HN 1.560 nan 8.290 nan 0.000 0.528 125 F N -1.490 118.517 119.950 0.095 0.000 3.034 125 F HA -0.217 4.281 4.527 -0.049 0.000 0.286 125 F C 1.307 177.288 175.800 0.301 0.000 0.804 125 F CA 1.845 59.911 58.000 0.109 0.000 1.161 125 F CB -1.818 37.011 39.000 -0.284 0.000 1.317 125 F HN 0.508 nan 8.300 nan 0.000 0.453 126 E N -0.545 119.928 120.200 0.455 0.000 2.535 126 E HA 0.356 4.675 4.350 -0.052 0.000 0.216 126 E C 0.735 177.581 176.600 0.410 0.000 0.845 126 E CA 0.686 57.373 56.400 0.479 0.000 1.306 126 E CB 0.975 31.017 29.700 0.571 0.000 1.291 126 E HN 0.514 nan 8.360 nan 0.000 0.635 127 I N -3.234 117.572 120.570 0.392 0.000 3.354 127 I HA 0.839 4.978 4.170 -0.052 0.000 0.316 127 I C -0.150 176.121 176.117 0.256 0.000 1.182 127 I CA -0.693 60.789 61.300 0.302 0.000 0.942 127 I CB 2.212 40.417 38.000 0.342 0.000 1.299 127 I HN 0.035 nan 8.210 nan 0.000 0.473 128 G N 1.459 110.299 108.800 0.066 0.000 2.570 128 G HA2 0.413 4.342 3.960 -0.052 0.000 0.686 128 G HA3 0.413 4.342 3.960 -0.052 0.000 0.686 128 G C -0.764 173.601 174.900 -0.892 0.000 1.257 128 G CA -0.241 44.737 45.100 -0.204 0.000 0.846 128 G HN 2.174 nan 8.290 nan 0.000 0.627 129 S N -0.679 114.317 115.700 -1.173 0.000 2.611 129 S HA 0.763 5.202 4.470 -0.052 0.000 0.270 129 S C -2.727 171.572 174.600 -0.502 0.000 1.131 129 S CA -0.190 57.332 58.200 -1.130 0.000 0.826 129 S CB 1.895 64.803 63.200 -0.487 0.000 1.095 129 S HN 0.511 nan 8.310 nan 0.000 0.461 130 P HA 0.063 nan 4.420 nan 0.000 0.228 130 P C 1.157 178.409 177.300 -0.080 0.000 1.151 130 P CA 1.143 64.407 63.100 0.274 0.000 0.770 130 P CB -0.248 31.677 31.700 0.375 0.000 0.786 131 T N 0.276 114.567 114.554 -0.438 0.000 2.867 131 T HA -0.102 4.217 4.350 -0.052 0.000 0.268 131 T C 1.523 175.874 174.700 -0.581 0.000 1.057 131 T CA 1.058 62.626 62.100 -0.887 0.000 1.136 131 T CB -0.770 67.704 68.868 -0.657 0.000 0.874 131 T HN 0.317 nan 8.240 nan 0.000 0.466 132 I N -2.411 117.868 120.570 -0.485 0.000 3.749 132 I HA 0.334 4.474 4.170 -0.052 0.000 0.314 132 I C -0.512 175.175 176.117 -0.718 0.000 1.267 132 I CA 0.048 61.017 61.300 -0.552 0.000 1.169 132 I CB -0.278 37.359 38.000 -0.604 0.000 1.009 132 I HN -0.052 nan 8.210 nan 0.000 0.444 133 F N 3.722 123.604 119.950 -0.114 0.000 2.531 133 F HA 0.478 4.977 4.527 -0.048 0.000 0.333 133 F C -2.290 173.315 175.800 -0.325 0.000 1.292 133 F CA -2.877 55.009 58.000 -0.191 0.000 1.184 133 F CB 0.328 39.264 39.000 -0.106 0.000 1.426 133 F HN -0.060 nan 8.300 nan 0.000 0.559 134 P HA -0.003 nan 4.420 nan 0.000 0.260 134 P C -2.105 174.996 177.300 -0.331 0.000 1.185 134 P CA -0.738 62.185 63.100 -0.295 0.000 0.763 134 P CB 0.987 32.452 31.700 -0.392 0.000 0.776 135 P HA 0.018 nan 4.420 nan 0.000 0.255 135 P C 1.171 178.307 177.300 -0.273 0.000 1.248 135 P CA 0.270 63.043 63.100 -0.544 0.000 0.807 135 P CB 0.084 31.188 31.700 -0.992 0.000 1.150 136 A N 0.945 123.655 122.820 -0.183 0.000 1.883 136 A HA -0.254 4.036 4.320 -0.052 0.000 0.217 136 A C 2.488 180.024 177.584 -0.081 0.000 1.186 136 A CA 1.910 53.883 52.037 -0.106 0.000 0.624 136 A CB -1.497 17.451 19.000 -0.087 0.000 0.822 136 A HN 0.216 nan 8.150 nan 0.000 0.444 137 Q N -1.628 118.113 119.800 -0.099 0.000 2.061 137 Q HA -0.241 4.068 4.340 -0.052 0.000 0.204 137 Q C 2.066 178.051 176.000 -0.025 0.000 0.984 137 Q CA 2.182 57.951 55.803 -0.056 0.000 0.846 137 Q CB -0.214 28.488 28.738 -0.061 0.000 0.902 137 Q HN 0.611 nan 8.270 nan 0.000 0.421 138 M N -0.765 118.818 119.600 -0.028 0.000 2.175 138 M HA -0.112 4.337 4.480 -0.052 0.000 0.264 138 M C 1.738 178.059 176.300 0.036 0.000 1.063 138 M CA 1.257 56.575 55.300 0.029 0.000 1.119 138 M CB 0.016 32.670 32.600 0.091 0.000 1.377 138 M HN 0.117 nan 8.290 nan 0.000 0.415 139 V N -0.701 119.221 119.914 0.013 0.000 2.379 139 V HA -0.212 3.877 4.120 -0.052 0.000 0.245 139 V C 2.183 178.291 176.094 0.024 0.000 1.044 139 V CA 2.150 64.470 62.300 0.033 0.000 1.036 139 V CB -1.138 30.701 31.823 0.028 0.000 0.664 139 V HN 0.511 nan 8.190 nan 0.000 0.453 140 T N -0.214 114.344 114.554 0.008 0.000 2.708 140 T HA -0.224 4.096 4.350 -0.052 0.000 0.266 140 T C 2.016 176.724 174.700 0.013 0.000 1.037 140 T CA 1.867 63.972 62.100 0.008 0.000 1.146 140 T CB -0.220 68.648 68.868 -0.001 0.000 0.865 140 T HN 0.295 nan 8.240 nan 0.000 0.435 141 K N 1.974 122.382 120.400 0.012 0.000 2.032 141 K HA -0.097 4.192 4.320 -0.052 0.000 0.209 141 K C 2.489 179.100 176.600 0.019 0.000 1.048 141 K CA 2.009 58.304 56.287 0.013 0.000 0.927 141 K CB -0.762 31.746 32.500 0.012 0.000 0.712 141 K HN 0.404 nan 8.250 nan 0.000 0.441 142 S N -0.596 115.120 115.700 0.027 0.000 2.399 142 S HA -0.113 4.326 4.470 -0.052 0.000 0.231 142 S C 2.003 176.619 174.600 0.027 0.000 1.022 142 S CA 1.363 59.582 58.200 0.031 0.000 0.983 142 S CB -0.697 62.528 63.200 0.041 0.000 0.803 142 S HN 0.069 nan 8.310 nan 0.000 0.480 143 V N 2.187 122.117 119.914 0.027 0.000 2.323 143 V HA -0.043 4.046 4.120 -0.052 0.000 0.244 143 V C 2.581 178.686 176.094 0.019 0.000 1.041 143 V CA 1.586 63.900 62.300 0.025 0.000 1.025 143 V CB -0.872 30.966 31.823 0.025 0.000 0.656 143 V HN 0.471 nan 8.190 nan 0.000 0.451 144 L N 0.243 121.475 121.223 0.015 0.000 2.083 144 L HA -0.180 4.129 4.340 -0.052 0.000 0.209 144 L C 2.423 179.300 176.870 0.011 0.000 1.083 144 L CA 1.799 56.646 54.840 0.011 0.000 0.752 144 L CB -0.574 41.490 42.059 0.008 0.000 0.899 144 L HN 0.455 nan 8.230 nan 0.000 0.433 145 M N -1.204 118.403 119.600 0.012 0.000 2.561 145 M HA 0.328 4.777 4.480 -0.052 0.000 0.238 145 M C 1.271 177.580 176.300 0.014 0.000 1.131 145 M CA 0.842 56.149 55.300 0.012 0.000 1.046 145 M CB -0.177 32.430 32.600 0.012 0.000 1.532 145 M HN 0.189 nan 8.290 nan 0.000 0.497 146 G N 2.251 111.061 108.800 0.016 0.000 2.179 146 G HA2 -0.268 3.661 3.960 -0.052 0.000 0.257 146 G HA3 -0.268 3.661 3.960 -0.052 0.000 0.257 146 G C -0.043 174.868 174.900 0.018 0.000 1.010 146 G CA 0.351 45.461 45.100 0.017 0.000 0.736 146 G HN 0.623 nan 8.290 nan 0.000 0.513 147 K N 0.883 121.295 120.400 0.021 0.000 3.084 147 K HA 0.246 4.535 4.320 -0.052 0.000 0.172 147 K C -2.580 174.036 176.600 0.027 0.000 1.078 147 K CA -1.544 54.756 56.287 0.021 0.000 0.875 147 K CB 2.172 34.684 32.500 0.021 0.000 1.064 147 K HN 0.253 nan 8.250 nan 0.000 0.597 148 P HA 0.025 nan 4.420 nan 0.000 0.268 148 P C -0.459 176.867 177.300 0.044 0.000 1.204 148 P CA -0.090 63.034 63.100 0.040 0.000 0.768 148 P CB 0.554 32.279 31.700 0.042 0.000 0.842 149 I N 0.366 120.970 120.570 0.056 0.000 3.042 149 I HA 0.571 4.710 4.170 -0.052 0.000 0.310 149 I C -0.526 175.648 176.117 0.093 0.000 1.117 149 I CA -1.497 59.841 61.300 0.062 0.000 1.003 149 I CB 1.581 39.611 38.000 0.051 0.000 1.228 149 I HN 0.150 nan 8.210 nan 0.000 0.443 150 I N 3.336 123.964 120.570 0.097 0.000 2.377 150 I HA 0.301 4.440 4.170 -0.052 0.000 0.293 150 I C -0.612 175.600 176.117 0.159 0.000 0.987 150 I CA -0.554 60.822 61.300 0.126 0.000 1.185 150 I CB 1.036 39.094 38.000 0.097 0.000 1.341 150 I HN 0.629 nan 8.210 nan 0.000 0.455 151 H N 6.854 125.985 119.070 0.101 0.000 2.519 151 H HA 0.480 5.005 4.556 -0.052 0.000 0.316 151 H C -1.517 173.885 175.328 0.124 0.000 1.065 151 H CA -0.383 55.752 56.048 0.144 0.000 1.264 151 H CB 1.527 31.376 29.762 0.146 0.000 1.413 151 H HN 0.243 nan 8.280 nan 0.000 0.465 152 V N 4.340 124.248 119.914 -0.010 0.000 2.487 152 V HA 0.516 4.605 4.120 -0.052 0.000 0.298 152 V C -0.139 175.963 176.094 0.013 0.000 1.028 152 V CA -0.811 61.501 62.300 0.020 0.000 0.860 152 V CB 1.270 33.070 31.823 -0.039 0.000 0.991 152 V HN 0.913 nan 8.190 nan 0.000 0.427 153 A N 4.313 127.223 122.820 0.151 0.000 2.304 153 A HA 0.801 5.090 4.320 -0.052 0.000 0.314 153 A C -0.761 176.895 177.584 0.120 0.000 1.187 153 A CA -0.596 51.587 52.037 0.242 0.000 0.810 153 A CB 1.662 20.971 19.000 0.516 0.000 1.183 153 A HN 0.885 nan 8.150 nan 0.000 0.487 154 V N 3.540 123.482 119.914 0.046 0.000 2.427 154 V HA 0.406 4.495 4.120 -0.052 0.000 0.286 154 V C -0.268 175.973 176.094 0.246 0.000 1.034 154 V CA -0.780 61.510 62.300 -0.016 0.000 0.893 154 V CB 1.453 33.130 31.823 -0.242 0.000 0.982 154 V HN 0.954 nan 8.190 nan 0.000 0.452 155 N N 4.841 123.752 118.700 0.352 0.000 2.515 155 N HA 0.488 5.197 4.740 -0.052 0.000 0.279 155 N C -1.148 174.653 175.510 0.485 0.000 1.164 155 N CA -0.015 53.310 53.050 0.459 0.000 0.982 155 N CB 1.192 39.858 38.487 0.298 0.000 1.170 155 N HN 0.741 nan 8.380 nan 0.000 0.474 156 Y N -1.270 119.235 120.300 0.341 0.000 2.581 156 Y HA 0.517 5.036 4.550 -0.051 0.000 0.337 156 Y C -0.496 175.542 175.900 0.230 0.000 1.108 156 Y CA -1.249 56.973 58.100 0.204 0.000 1.033 156 Y CB 0.734 39.234 38.460 0.066 0.000 1.318 156 Y HN 0.264 nan 8.280 nan 0.000 0.459 157 R N 2.097 122.712 120.500 0.192 0.000 2.489 157 R HA 0.496 4.805 4.340 -0.052 0.000 0.287 157 R C -0.176 176.274 176.300 0.249 0.000 1.053 157 R CA -0.211 55.970 56.100 0.134 0.000 1.036 157 R CB 0.836 31.199 30.300 0.104 0.000 0.966 157 R HN 0.695 nan 8.270 nan 0.000 0.432 158 V N 0.100 120.185 119.914 0.285 0.000 3.177 158 V HA 0.893 4.982 4.120 -0.052 0.000 0.319 158 V C 0.786 177.169 176.094 0.481 0.000 1.125 158 V CA -0.323 62.271 62.300 0.489 0.000 1.029 158 V CB 1.224 33.276 31.823 0.383 0.000 1.119 158 V HN 1.064 nan 8.190 nan 0.000 0.452 159 A N 1.215 124.303 122.820 0.446 0.000 5.813 159 A HA -0.257 4.032 4.320 -0.052 0.000 0.291 159 A C 1.970 179.239 177.584 -0.525 0.000 1.970 159 A CA 2.902 54.898 52.037 -0.068 0.000 0.717 159 A CB -2.532 16.477 19.000 0.015 0.000 1.222 159 A HN 2.628 nan 8.150 nan 0.000 0.377 160 S N -1.391 113.548 115.700 -1.269 0.000 2.370 160 S HA -0.214 4.225 4.470 -0.052 0.000 0.226 160 S C 1.667 176.094 174.600 -0.288 0.000 1.033 160 S CA 1.901 59.460 58.200 -1.069 0.000 1.011 160 S CB -0.763 61.473 63.200 -1.607 0.000 0.852 160 S HN 0.807 nan 8.310 nan 0.000 0.457 161 W N 1.724 123.026 121.300 0.003 0.000 2.374 161 W HA 0.138 4.766 4.660 -0.054 0.000 0.288 161 W C 2.404 178.956 176.519 0.054 0.000 1.218 161 W CA 0.870 58.272 57.345 0.095 0.000 1.245 161 W CB -0.929 28.523 29.460 -0.013 0.000 1.126 161 W HN 0.622 nan 8.180 nan 0.000 0.545 162 G N -2.500 106.408 108.800 0.180 0.000 2.848 162 G HA2 0.113 4.042 3.960 -0.052 0.000 0.213 162 G HA3 0.113 4.042 3.960 -0.052 0.000 0.213 162 G C 0.218 174.736 174.900 -0.638 0.000 1.101 162 G CA -0.051 44.942 45.100 -0.179 0.000 0.778 162 G HN 0.056 nan 8.290 nan 0.000 0.536 163 F N 0.394 120.438 119.950 0.157 0.000 2.677 163 F HA 0.463 4.959 4.527 -0.052 0.000 0.388 163 F C -0.126 175.750 175.800 0.127 0.000 1.400 163 F CA -0.975 57.105 58.000 0.133 0.000 1.162 163 F CB 0.788 39.884 39.000 0.159 0.000 1.135 163 F HN -0.108 nan 8.300 nan 0.000 0.516 164 L N 1.444 122.728 121.223 0.102 0.000 2.397 164 L HA 0.724 5.033 4.340 -0.052 0.000 0.271 164 L C 0.253 177.098 176.870 -0.043 0.000 1.148 164 L CA 0.228 55.057 54.840 -0.018 0.000 0.825 164 L CB 0.546 42.409 42.059 -0.327 0.000 1.117 164 L HN 0.274 nan 8.230 nan 0.000 0.456 165 A N 2.594 125.373 122.820 -0.069 0.000 3.509 165 A HA 0.992 5.282 4.320 -0.052 0.000 0.188 165 A C 0.182 177.578 177.584 -0.314 0.000 1.116 165 A CA -0.190 51.768 52.037 -0.133 0.000 0.859 165 A CB 0.084 19.047 19.000 -0.061 0.000 1.471 165 A HN 1.666 nan 8.150 nan 0.000 0.606 166 G N -1.481 107.167 108.800 -0.254 0.000 2.655 166 G HA2 0.001 3.930 3.960 -0.052 0.000 0.680 166 G HA3 0.001 3.930 3.960 -0.052 0.000 0.680 166 G C -0.261 174.452 174.900 -0.311 0.000 1.302 166 G CA 0.271 45.172 45.100 -0.330 0.000 0.872 166 G HN 0.591 nan 8.290 nan 0.000 0.540 167 D N -0.104 120.155 120.400 -0.236 0.000 2.178 167 D HA -0.048 4.561 4.640 -0.052 0.000 0.202 167 D C 1.841 178.040 176.300 -0.170 0.000 0.974 167 D CA 1.574 55.483 54.000 -0.150 0.000 0.841 167 D CB -0.057 40.702 40.800 -0.070 0.000 0.953 167 D HN 0.452 nan 8.370 nan 0.000 0.478 168 D N 0.628 120.871 120.400 -0.262 0.000 2.117 168 D HA -0.081 4.528 4.640 -0.052 0.000 0.198 168 D C 2.256 178.448 176.300 -0.180 0.000 0.982 168 D CA 0.219 54.110 54.000 -0.182 0.000 0.828 168 D CB -0.064 40.656 40.800 -0.135 0.000 0.967 168 D HN 0.154 nan 8.370 nan 0.000 0.464 169 I N 1.182 121.577 120.570 -0.292 0.000 2.179 169 I HA -0.246 3.893 4.170 -0.052 0.000 0.242 169 I C 2.353 178.403 176.117 -0.113 0.000 1.088 169 I CA 1.055 62.242 61.300 -0.188 0.000 1.357 169 I CB -0.750 37.108 38.000 -0.238 0.000 1.051 169 I HN 0.016 nan 8.210 nan 0.000 0.409 170 K N 1.943 122.266 120.400 -0.129 0.000 2.009 170 K HA -0.143 4.146 4.320 -0.052 0.000 0.210 170 K C 2.161 178.725 176.600 -0.060 0.000 1.049 170 K CA 2.086 58.322 56.287 -0.085 0.000 0.929 170 K CB -0.492 31.955 32.500 -0.088 0.000 0.714 170 K HN 0.180 nan 8.250 nan 0.000 0.440 171 A N 0.838 123.621 122.820 -0.061 0.000 1.917 171 A HA -0.249 4.041 4.320 -0.052 0.000 0.219 171 A C 2.193 179.763 177.584 -0.023 0.000 1.182 171 A CA 2.085 54.099 52.037 -0.037 0.000 0.633 171 A CB -0.773 18.207 19.000 -0.033 0.000 0.819 171 A HN 0.680 nan 8.150 nan 0.000 0.448 172 E N -1.276 118.911 120.200 -0.022 0.000 2.347 172 E HA 0.141 4.460 4.350 -0.052 0.000 0.196 172 E C 1.072 177.675 176.600 0.005 0.000 1.008 172 E CA 0.611 57.011 56.400 0.000 0.000 0.852 172 E CB -0.253 29.454 29.700 0.012 0.000 0.783 172 E HN 0.798 nan 8.360 nan 0.000 0.505 173 G N 0.579 109.373 108.800 -0.009 0.000 2.160 173 G HA2 -0.230 3.699 3.960 -0.052 0.000 0.244 173 G HA3 -0.230 3.699 3.960 -0.052 0.000 0.244 173 G C 0.388 175.296 174.900 0.013 0.000 1.022 173 G CA 0.521 45.618 45.100 -0.005 0.000 0.741 173 G HN 0.240 nan 8.290 nan 0.000 0.508 174 S N 0.240 115.949 115.700 0.014 0.000 2.537 174 S HA 0.524 4.964 4.470 -0.052 0.000 0.246 174 S C 1.248 175.866 174.600 0.031 0.000 1.036 174 S CA 0.157 58.382 58.200 0.041 0.000 1.041 174 S CB 0.662 63.905 63.200 0.071 0.000 0.799 174 S HN 1.141 nan 8.310 nan 0.000 0.456 175 G N 1.203 110.011 108.800 0.013 0.000 2.539 175 G HA2 0.372 4.301 3.960 -0.052 0.000 0.258 175 G HA3 0.372 4.301 3.960 -0.052 0.000 0.258 175 G C 0.033 174.966 174.900 0.055 0.000 1.202 175 G CA -0.768 44.342 45.100 0.016 0.000 0.851 175 G HN 0.512 nan 8.290 nan 0.000 0.556 176 N N -0.869 117.876 118.700 0.075 0.000 2.714 176 N HA -0.258 4.451 4.740 -0.052 0.000 0.252 176 N C 1.422 176.924 175.510 -0.012 0.000 1.014 176 N CA 0.344 53.461 53.050 0.111 0.000 0.735 176 N CB -0.568 38.071 38.487 0.253 0.000 0.924 176 N HN 0.738 nan 8.380 nan 0.000 0.540 177 A N 0.248 122.987 122.820 -0.135 0.000 1.883 177 A HA -0.095 4.194 4.320 -0.052 0.000 0.217 177 A C 2.469 179.964 177.584 -0.148 0.000 1.186 177 A CA 1.996 53.982 52.037 -0.085 0.000 0.624 177 A CB -0.954 18.020 19.000 -0.044 0.000 0.822 177 A HN 0.620 nan 8.150 nan 0.000 0.444 178 G N -0.398 108.113 108.800 -0.482 0.000 2.442 178 G HA2 -0.169 3.760 3.960 -0.052 0.000 0.219 178 G HA3 -0.169 3.760 3.960 -0.052 0.000 0.219 178 G C 1.506 176.399 174.900 -0.011 0.000 1.141 178 G CA 1.069 46.032 45.100 -0.228 0.000 0.763 178 G HN 0.457 nan 8.290 nan 0.000 0.554 179 L N -0.475 120.739 121.223 -0.015 0.000 2.217 179 L HA 0.054 4.363 4.340 -0.052 0.000 0.211 179 L C 2.828 179.594 176.870 -0.173 0.000 1.107 179 L CA 0.824 55.603 54.840 -0.102 0.000 0.783 179 L CB -0.152 41.860 42.059 -0.079 0.000 0.919 179 L HN 0.177 nan 8.230 nan 0.000 0.442 180 K N -0.214 120.181 120.400 -0.008 0.000 2.155 180 K HA -0.117 4.172 4.320 -0.052 0.000 0.203 180 K C 1.531 178.167 176.600 0.060 0.000 1.052 180 K CA 0.998 57.316 56.287 0.051 0.000 0.948 180 K CB -0.031 32.574 32.500 0.174 0.000 0.728 180 K HN 0.215 nan 8.250 nan 0.000 0.448 181 D N 1.159 121.617 120.400 0.097 0.000 2.117 181 D HA -0.147 4.462 4.640 -0.052 0.000 0.198 181 D C 1.910 178.317 176.300 0.179 0.000 0.982 181 D CA 1.210 55.349 54.000 0.232 0.000 0.828 181 D CB -0.070 40.899 40.800 0.283 0.000 0.967 181 D HN 0.253 nan 8.370 nan 0.000 0.464 182 Q N 0.017 119.819 119.800 0.003 0.000 2.079 182 Q HA -0.111 4.198 4.340 -0.052 0.000 0.200 182 Q C 2.213 178.050 176.000 -0.271 0.000 0.974 182 Q CA 0.948 56.645 55.803 -0.176 0.000 0.840 182 Q CB 0.011 28.606 28.738 -0.239 0.000 0.898 182 Q HN 0.003 nan 8.270 nan 0.000 0.430 183 R N 0.657 121.031 120.500 -0.210 0.000 2.120 183 R HA -0.127 4.182 4.340 -0.052 0.000 0.234 183 R C 1.930 178.119 176.300 -0.186 0.000 1.123 183 R CA 0.824 56.764 56.100 -0.267 0.000 0.975 183 R CB -0.421 29.689 30.300 -0.317 0.000 0.866 183 R HN 0.217 nan 8.270 nan 0.000 0.446 184 L N -0.468 120.715 121.223 -0.067 0.000 2.072 184 L HA 0.140 4.449 4.340 -0.052 0.000 0.205 184 L C 2.002 178.812 176.870 -0.099 0.000 1.079 184 L CA 2.210 57.060 54.840 0.015 0.000 0.752 184 L CB -1.076 41.126 42.059 0.237 0.000 0.906 184 L HN 0.259 nan 8.230 nan 0.000 0.436 185 G N -0.592 107.986 108.800 -0.371 0.000 2.442 185 G HA2 -0.298 3.631 3.960 -0.052 0.000 0.219 185 G HA3 -0.298 3.631 3.960 -0.052 0.000 0.219 185 G C 1.537 176.251 174.900 -0.310 0.000 1.141 185 G CA 1.138 45.804 45.100 -0.724 0.000 0.763 185 G HN 0.420 nan 8.290 nan 0.000 0.554 186 M N -0.099 119.333 119.600 -0.279 0.000 2.175 186 M HA -0.070 4.379 4.480 -0.052 0.000 0.264 186 M C 2.756 178.961 176.300 -0.158 0.000 1.063 186 M CA 1.311 56.490 55.300 -0.203 0.000 1.119 186 M CB -0.245 32.207 32.600 -0.247 0.000 1.377 186 M HN 0.254 nan 8.290 nan 0.000 0.415 187 Q N -1.138 118.511 119.800 -0.252 0.000 2.172 187 Q HA -0.201 4.108 4.340 -0.052 0.000 0.200 187 Q C 1.817 177.747 176.000 -0.117 0.000 0.964 187 Q CA 1.444 56.978 55.803 -0.447 0.000 0.855 187 Q CB -0.241 28.038 28.738 -0.765 0.000 0.918 187 Q HN 0.650 nan 8.270 nan 0.000 0.444 188 W N 0.547 121.736 121.300 -0.186 0.000 2.363 188 W HA -0.184 4.446 4.660 -0.050 0.000 0.296 188 W C 1.740 178.208 176.519 -0.086 0.000 1.212 188 W CA 1.121 58.411 57.345 -0.091 0.000 1.260 188 W CB 0.040 29.422 29.460 -0.130 0.000 1.131 188 W HN -0.167 nan 8.180 nan 0.000 0.530 189 V N 1.175 121.205 119.914 0.193 0.000 2.358 189 V HA -0.280 3.809 4.120 -0.052 0.000 0.246 189 V C 2.512 178.577 176.094 -0.048 0.000 1.047 189 V CA 2.034 64.380 62.300 0.077 0.000 1.035 189 V CB -1.617 30.247 31.823 0.068 0.000 0.658 189 V HN 0.320 nan 8.190 nan 0.000 0.452 190 A N -0.213 122.605 122.820 -0.003 0.000 1.940 190 A HA -0.262 4.027 4.320 -0.052 0.000 0.219 190 A C 1.987 179.583 177.584 0.020 0.000 1.176 190 A CA 2.165 54.233 52.037 0.053 0.000 0.631 190 A CB -0.496 18.624 19.000 0.199 0.000 0.814 190 A HN 0.561 nan 8.150 nan 0.000 0.446 191 D N -0.848 119.535 120.400 -0.028 0.000 2.213 191 D HA -0.019 4.591 4.640 -0.052 0.000 0.205 191 D C 1.225 177.385 176.300 -0.233 0.000 0.961 191 D CA 0.765 54.711 54.000 -0.091 0.000 0.853 191 D CB -0.143 40.618 40.800 -0.066 0.000 0.967 191 D HN 0.493 nan 8.370 nan 0.000 0.496 192 N N 0.060 118.497 118.700 -0.439 0.000 2.273 192 N HA 0.016 4.725 4.740 -0.052 0.000 0.192 192 N C 1.657 177.047 175.510 -0.199 0.000 1.132 192 N CA -0.158 52.598 53.050 -0.491 0.000 0.887 192 N CB 0.922 38.704 38.487 -1.175 0.000 1.048 192 N HN 0.026 nan 8.380 nan 0.000 0.490 193 I N 2.530 122.999 120.570 -0.168 0.000 2.423 193 I HA -0.174 3.965 4.170 -0.052 0.000 0.254 193 I C 2.216 178.398 176.117 0.108 0.000 1.151 193 I CA 0.586 61.886 61.300 -0.001 0.000 1.421 193 I CB -0.272 37.704 38.000 -0.039 0.000 1.079 193 I HN 0.060 nan 8.210 nan 0.000 0.431 194 A N -0.004 122.837 122.820 0.035 0.000 1.940 194 A HA -0.135 4.154 4.320 -0.052 0.000 0.219 194 A C 2.440 180.045 177.584 0.034 0.000 1.176 194 A CA 1.642 53.696 52.037 0.028 0.000 0.631 194 A CB -1.604 17.391 19.000 -0.008 0.000 0.814 194 A HN 0.469 nan 8.150 nan 0.000 0.446 195 G N -1.958 106.847 108.800 0.010 0.000 2.498 195 G HA2 -0.070 3.859 3.960 -0.052 0.000 0.219 195 G HA3 -0.070 3.859 3.960 -0.052 0.000 0.219 195 G C 1.024 175.807 174.900 -0.195 0.000 1.119 195 G CA 0.856 45.884 45.100 -0.121 0.000 0.766 195 G HN 0.475 nan 8.290 nan 0.000 0.552 196 F N -0.108 119.765 119.950 -0.129 0.000 2.727 196 F HA 0.360 4.856 4.527 -0.051 0.000 0.302 196 F C 1.975 177.756 175.800 -0.032 0.000 1.097 196 F CA 0.362 58.284 58.000 -0.130 0.000 1.330 196 F CB 0.702 39.614 39.000 -0.146 0.000 1.084 196 F HN 0.228 nan 8.300 nan 0.000 0.578 197 G N -0.113 108.772 108.800 0.141 0.000 2.184 197 G HA2 -0.132 3.797 3.960 -0.052 0.000 0.206 197 G HA3 -0.132 3.797 3.960 -0.052 0.000 0.206 197 G C 0.591 175.544 174.900 0.088 0.000 0.995 197 G CA -0.371 44.788 45.100 0.098 0.000 0.651 197 G HN 0.691 nan 8.290 nan 0.000 0.511 198 G N -0.616 108.242 108.800 0.097 0.000 2.477 198 G HA2 0.507 4.436 3.960 -0.052 0.000 0.304 198 G HA3 0.507 4.436 3.960 -0.052 0.000 0.304 198 G C -1.077 173.845 174.900 0.037 0.000 1.175 198 G CA 0.229 45.366 45.100 0.062 0.000 0.907 198 G HN 0.189 nan 8.290 nan 0.000 0.509 199 D N 0.446 120.861 120.400 0.025 0.000 2.414 199 D HA 0.304 4.913 4.640 -0.052 0.000 0.232 199 D C -1.364 174.942 176.300 0.010 0.000 1.070 199 D CA -2.168 51.840 54.000 0.013 0.000 0.839 199 D CB 2.372 43.177 40.800 0.009 0.000 1.079 199 D HN 0.053 nan 8.370 nan 0.000 0.521 200 P HA -0.091 nan 4.420 nan 0.000 0.226 200 P C 0.874 178.181 177.300 0.012 0.000 1.153 200 P CA 0.531 63.637 63.100 0.010 0.000 0.777 200 P CB 0.251 31.954 31.700 0.006 0.000 0.794 201 S N -1.192 114.511 115.700 0.004 0.000 2.593 201 S HA 0.128 4.567 4.470 -0.052 0.000 0.217 201 S C 1.104 175.701 174.600 -0.004 0.000 0.966 201 S CA -0.073 58.126 58.200 -0.002 0.000 0.914 201 S CB -0.484 62.711 63.200 -0.009 0.000 0.776 201 S HN 0.096 nan 8.310 nan 0.000 0.523 202 K N 1.713 122.113 120.400 -0.001 0.000 3.205 202 K HA 0.399 4.688 4.320 -0.052 0.000 0.202 202 K C -1.300 175.299 176.600 -0.002 0.000 1.160 202 K CA -0.205 56.076 56.287 -0.010 0.000 0.995 202 K CB 1.351 33.841 32.500 -0.016 0.000 1.041 202 K HN 0.151 nan 8.250 nan 0.000 0.507 203 V N 1.162 121.090 119.914 0.024 0.000 2.407 203 V HA 0.246 4.335 4.120 -0.052 0.000 0.278 203 V C 0.169 176.304 176.094 0.068 0.000 1.037 203 V CA -0.352 61.975 62.300 0.045 0.000 0.900 203 V CB 1.649 33.513 31.823 0.068 0.000 0.983 203 V HN 0.264 nan 8.190 nan 0.000 0.459 204 T N 6.354 120.926 114.554 0.031 0.000 2.792 204 T HA 0.587 4.907 4.350 -0.052 0.000 0.280 204 T C -0.200 174.527 174.700 0.044 0.000 0.990 204 T CA -0.202 61.912 62.100 0.023 0.000 0.960 204 T CB 0.889 69.725 68.868 -0.053 0.000 0.939 204 T HN 0.614 nan 8.240 nan 0.000 0.439 205 I N 1.803 122.361 120.570 -0.020 0.000 2.428 205 I HA 0.893 5.033 4.170 -0.052 0.000 0.296 205 I C -0.812 175.356 176.117 0.084 0.000 0.985 205 I CA -0.936 60.323 61.300 -0.068 0.000 1.260 205 I CB 0.947 38.701 38.000 -0.411 0.000 1.389 205 I HN 0.536 nan 8.210 nan 0.000 0.484 206 F N 2.990 122.845 119.950 -0.157 0.000 2.631 206 F HA 0.989 5.485 4.527 -0.051 0.000 0.308 206 F C -0.539 175.165 175.800 -0.160 0.000 1.097 206 F CA -0.959 56.983 58.000 -0.097 0.000 0.952 206 F CB 1.352 40.365 39.000 0.020 0.000 1.307 206 F HN 0.844 nan 8.300 nan 0.000 0.450 207 G N 1.062 109.692 108.800 -0.283 0.000 2.646 207 G HA2 0.494 4.423 3.960 -0.052 0.000 0.291 207 G HA3 0.494 4.423 3.960 -0.052 0.000 0.291 207 G C -2.561 172.143 174.900 -0.328 0.000 1.445 207 G CA -0.796 43.849 45.100 -0.758 0.000 0.814 207 G HN 0.867 nan 8.290 nan 0.000 0.495 208 E N 0.385 120.345 120.200 -0.401 0.000 2.222 208 E HA 0.624 4.943 4.350 -0.052 0.000 0.267 208 E C 0.605 177.131 176.600 -0.124 0.000 0.884 208 E CA 0.299 56.656 56.400 -0.072 0.000 0.764 208 E CB 2.034 31.826 29.700 0.153 0.000 1.169 208 E HN 0.855 nan 8.360 nan 0.000 0.413 209 S N 2.988 118.691 115.700 0.005 0.000 4.140 209 S HA -0.383 4.056 4.470 -0.052 0.000 0.618 209 S C 1.437 175.990 174.600 -0.079 0.000 1.896 209 S CA 1.923 60.206 58.200 0.138 0.000 4.240 209 S CB -1.653 61.673 63.200 0.210 0.000 0.208 209 S HN 0.967 nan 8.310 nan 0.000 0.487 210 A N 1.016 123.650 122.820 -0.310 0.000 2.019 210 A HA 0.184 4.473 4.320 -0.052 0.000 0.219 210 A C 2.365 179.579 177.584 -0.617 0.000 1.164 210 A CA 2.335 53.865 52.037 -0.845 0.000 0.644 210 A CB -1.404 16.692 19.000 -1.507 0.000 0.805 210 A HN 1.567 nan 8.150 nan 0.000 0.449 211 G N -1.401 107.107 108.800 -0.487 0.000 2.464 211 G HA2 -0.046 3.883 3.960 -0.052 0.000 0.217 211 G HA3 -0.046 3.883 3.960 -0.052 0.000 0.217 211 G C 1.793 176.432 174.900 -0.436 0.000 1.138 211 G CA 1.216 45.974 45.100 -0.569 0.000 0.793 211 G HN 0.532 nan 8.290 nan 0.000 0.539 212 S N -0.097 115.427 115.700 -0.294 0.000 2.362 212 S HA 0.019 4.458 4.470 -0.052 0.000 0.221 212 S C 2.457 176.946 174.600 -0.185 0.000 1.032 212 S CA 0.894 58.977 58.200 -0.196 0.000 0.973 212 S CB -0.252 62.901 63.200 -0.078 0.000 0.849 212 S HN 0.330 nan 8.310 nan 0.000 0.465 213 M N 0.943 120.462 119.600 -0.134 0.000 2.213 213 M HA -0.055 4.394 4.480 -0.052 0.000 0.263 213 M C 2.271 178.512 176.300 -0.097 0.000 1.062 213 M CA 1.096 56.345 55.300 -0.084 0.000 1.105 213 M CB -0.373 32.261 32.600 0.057 0.000 1.385 213 M HN 0.261 nan 8.290 nan 0.000 0.417 214 S N 0.100 115.720 115.700 -0.132 0.000 2.383 214 S HA -0.094 4.345 4.470 -0.052 0.000 0.227 214 S C 1.951 176.436 174.600 -0.193 0.000 1.026 214 S CA 1.085 59.174 58.200 -0.184 0.000 0.981 214 S CB -0.300 62.728 63.200 -0.286 0.000 0.818 214 S HN 0.262 nan 8.310 nan 0.000 0.472 215 V N 2.604 122.395 119.914 -0.206 0.000 2.332 215 V HA -0.139 3.950 4.120 -0.052 0.000 0.248 215 V C 2.286 178.258 176.094 -0.204 0.000 1.055 215 V CA 1.385 63.558 62.300 -0.212 0.000 1.038 215 V CB -0.638 31.032 31.823 -0.255 0.000 0.651 215 V HN 0.447 nan 8.190 nan 0.000 0.450 216 L N -0.219 120.863 121.223 -0.234 0.000 2.046 216 L HA -0.184 4.125 4.340 -0.052 0.000 0.208 216 L C 2.425 179.236 176.870 -0.098 0.000 1.077 216 L CA 2.369 57.069 54.840 -0.233 0.000 0.747 216 L CB -1.142 40.729 42.059 -0.315 0.000 0.896 216 L HN 0.443 nan 8.230 nan 0.000 0.432 217 C N -0.080 119.143 119.300 -0.129 0.000 2.411 217 C HA -0.158 4.271 4.460 -0.052 0.000 0.279 217 C C 2.598 177.563 174.990 -0.043 0.000 1.288 217 C CA 0.389 59.359 59.018 -0.081 0.000 1.764 217 C CB -1.374 26.272 27.740 -0.156 0.000 1.974 217 C HN 0.576 nan 8.230 nan 0.000 0.498 218 H N 0.087 119.144 119.070 -0.022 0.000 2.495 218 H HA 0.073 4.598 4.556 -0.052 0.000 0.287 218 H C 2.108 177.588 175.328 0.254 0.000 1.033 218 H CA 0.962 57.007 56.048 -0.006 0.000 1.307 218 H CB -0.135 29.448 29.762 -0.299 0.000 1.401 218 H HN 0.507 nan 8.280 nan 0.000 0.555 219 L N 0.636 122.037 121.223 0.297 0.000 2.179 219 L HA -0.034 4.275 4.340 -0.052 0.000 0.208 219 L C 2.211 179.336 176.870 0.426 0.000 1.096 219 L CA 0.791 55.884 54.840 0.422 0.000 0.779 219 L CB -0.117 42.118 42.059 0.294 0.000 0.922 219 L HN 0.203 nan 8.230 nan 0.000 0.443 220 I N -5.202 115.572 120.570 0.340 0.000 3.883 220 I HA 0.015 4.154 4.170 -0.052 0.000 0.326 220 I C 0.875 177.155 176.117 0.271 0.000 1.283 220 I CA -0.535 60.942 61.300 0.295 0.000 1.161 220 I CB -0.189 37.945 38.000 0.223 0.000 1.012 220 I HN 0.138 nan 8.210 nan 0.000 0.421 221 W N 4.892 126.258 121.300 0.110 0.000 2.223 221 W HA -0.013 4.617 4.660 -0.051 0.000 0.334 221 W C 0.145 176.721 176.519 0.096 0.000 1.334 221 W CA 0.389 57.783 57.345 0.082 0.000 1.246 221 W CB 0.238 29.764 29.460 0.109 0.000 1.184 221 W HN 0.378 nan 8.180 nan 0.000 0.563 222 N N 4.195 122.775 118.700 -0.200 0.000 2.727 222 N HA -0.248 4.461 4.740 -0.052 0.000 0.249 222 N C -0.224 175.291 175.510 0.009 0.000 1.048 222 N CA 1.927 54.912 53.050 -0.108 0.000 0.714 222 N CB -1.544 36.971 38.487 0.047 0.000 0.959 222 N HN 0.476 nan 8.380 nan 0.000 0.544 223 D N -1.954 118.447 120.400 0.002 0.000 2.811 223 D HA -0.186 4.423 4.640 -0.052 0.000 0.231 223 D C 1.177 177.519 176.300 0.070 0.000 1.157 223 D CA 2.469 56.485 54.000 0.027 0.000 0.716 223 D CB -1.377 39.418 40.800 -0.009 0.000 1.077 223 D HN 0.921 nan 8.370 nan 0.000 0.428 224 G N -0.316 108.575 108.800 0.151 0.000 2.176 224 G HA2 -0.279 3.650 3.960 -0.052 0.000 0.232 224 G HA3 -0.279 3.650 3.960 -0.052 0.000 0.232 224 G C -0.140 174.857 174.900 0.161 0.000 0.986 224 G CA 0.118 45.332 45.100 0.189 0.000 0.643 224 G HN 0.501 nan 8.290 nan 0.000 0.522 225 D N 1.493 121.979 120.400 0.144 0.000 2.352 225 D HA 0.283 4.892 4.640 -0.052 0.000 0.245 225 D C 1.234 177.631 176.300 0.162 0.000 1.224 225 D CA -0.089 53.983 54.000 0.120 0.000 0.879 225 D CB 0.134 40.995 40.800 0.102 0.000 1.057 225 D HN 0.365 nan 8.370 nan 0.000 0.491 226 N N 1.896 120.642 118.700 0.078 0.000 2.251 226 N HA -0.035 4.674 4.740 -0.052 0.000 0.217 226 N C -0.071 175.424 175.510 -0.026 0.000 1.124 226 N CA -0.439 52.617 53.050 0.009 0.000 0.843 226 N CB -0.019 38.276 38.487 -0.319 0.000 1.024 226 N HN 0.251 nan 8.380 nan 0.000 0.501 227 T N -2.123 112.459 114.554 0.046 0.000 2.899 227 T HA 0.365 4.684 4.350 -0.052 0.000 0.284 227 T C -0.885 173.923 174.700 0.180 0.000 1.004 227 T CA -0.539 61.601 62.100 0.067 0.000 1.043 227 T CB 1.347 70.239 68.868 0.041 0.000 1.013 227 T HN 0.208 nan 8.240 nan 0.000 0.518 228 Y N 0.771 121.074 120.300 0.005 0.000 2.330 228 Y HA 0.358 4.878 4.550 -0.051 0.000 0.324 228 Y C 0.059 175.963 175.900 0.007 0.000 1.093 228 Y CA -1.406 56.706 58.100 0.021 0.000 1.103 228 Y CB 0.915 39.389 38.460 0.023 0.000 1.183 228 Y HN 0.985 nan 8.280 nan 0.000 0.433 229 K N 4.456 124.673 120.400 -0.305 0.000 3.129 229 K HA -0.196 4.093 4.320 -0.052 0.000 0.273 229 K C 0.860 177.378 176.600 -0.137 0.000 1.123 229 K CA 1.009 57.116 56.287 -0.301 0.000 0.800 229 K CB -1.639 30.578 32.500 -0.472 0.000 1.238 229 K HN 1.603 nan 8.250 nan 0.000 0.492 230 G N 0.016 108.777 108.800 -0.066 0.000 2.162 230 G HA2 -0.357 3.572 3.960 -0.052 0.000 0.260 230 G HA3 -0.357 3.572 3.960 -0.052 0.000 0.260 230 G C -0.174 174.710 174.900 -0.028 0.000 0.976 230 G CA 1.059 46.139 45.100 -0.035 0.000 0.655 230 G HN 0.374 nan 8.290 nan 0.000 0.533 231 K N 0.336 120.723 120.400 -0.023 0.000 2.318 231 K HA 0.554 4.843 4.320 -0.052 0.000 0.249 231 K C -2.906 173.688 176.600 -0.010 0.000 0.942 231 K CA -2.380 53.897 56.287 -0.018 0.000 0.808 231 K CB 2.375 34.864 32.500 -0.018 0.000 1.189 231 K HN -0.086 nan 8.250 nan 0.000 0.428 232 P HA 0.029 nan 4.420 nan 0.000 0.268 232 P C 0.126 177.362 177.300 -0.105 0.000 1.204 232 P CA 0.046 63.069 63.100 -0.128 0.000 0.768 232 P CB 0.535 32.142 31.700 -0.155 0.000 0.842 233 L N 2.459 123.582 121.223 -0.167 0.000 2.240 233 L HA 0.068 4.377 4.340 -0.052 0.000 0.211 233 L C 0.617 177.527 176.870 0.068 0.000 1.106 233 L CA 1.033 55.863 54.840 -0.016 0.000 0.793 233 L CB -0.327 41.773 42.059 0.067 0.000 0.927 233 L HN 0.442 nan 8.230 nan 0.000 0.446 234 F N -2.804 117.144 119.950 -0.003 0.000 2.654 234 F HA 0.428 4.925 4.527 -0.050 0.000 0.308 234 F C 0.523 176.326 175.800 0.006 0.000 1.108 234 F CA -1.412 56.579 58.000 -0.015 0.000 0.957 234 F CB 1.016 39.995 39.000 -0.036 0.000 1.309 234 F HN -0.152 nan 8.300 nan 0.000 0.446 235 R N 1.191 121.780 120.500 0.148 0.000 2.437 235 R HA 0.863 5.172 4.340 -0.052 0.000 0.257 235 R C -0.508 175.863 176.300 0.117 0.000 0.927 235 R CA 0.269 56.407 56.100 0.063 0.000 1.078 235 R CB 0.715 31.012 30.300 -0.005 0.000 1.161 235 R HN 0.960 nan 8.270 nan 0.000 0.529 236 A N -0.183 122.772 122.820 0.225 0.000 2.586 236 A HA 0.702 4.991 4.320 -0.052 0.000 0.291 236 A C -1.276 176.428 177.584 0.199 0.000 1.062 236 A CA -0.455 51.681 52.037 0.164 0.000 0.666 236 A CB 1.289 20.173 19.000 -0.193 0.000 1.281 236 A HN 0.257 nan 8.150 nan 0.000 0.421 237 G N -0.388 108.546 108.800 0.224 0.000 2.667 237 G HA2 0.647 4.576 3.960 -0.052 0.000 0.298 237 G HA3 0.647 4.576 3.960 -0.052 0.000 0.298 237 G C -1.474 173.492 174.900 0.109 0.000 1.377 237 G CA -0.469 44.677 45.100 0.076 0.000 0.964 237 G HN 0.747 nan 8.290 nan 0.000 0.493 238 I N 1.080 121.660 120.570 0.016 0.000 2.466 238 I HA 0.396 4.536 4.170 -0.052 0.000 0.289 238 I C -0.391 175.690 176.117 -0.061 0.000 1.026 238 I CA -0.537 60.705 61.300 -0.097 0.000 1.078 238 I CB 2.336 40.155 38.000 -0.302 0.000 1.249 238 I HN 0.192 nan 8.210 nan 0.000 0.429 239 M N 6.058 125.610 119.600 -0.080 0.000 2.078 239 M HA 0.359 4.808 4.480 -0.052 0.000 0.320 239 M C -0.926 175.403 176.300 0.049 0.000 0.969 239 M CA -0.395 54.864 55.300 -0.068 0.000 0.929 239 M CB 1.515 33.996 32.600 -0.198 0.000 1.504 239 M HN 0.446 nan 8.290 nan 0.000 0.419 240 Q N 2.128 122.010 119.800 0.138 0.000 2.503 240 Q HA 0.383 4.692 4.340 -0.052 0.000 0.227 240 Q C -0.600 175.480 176.000 0.134 0.000 1.109 240 Q CA -0.392 55.565 55.803 0.257 0.000 0.922 240 Q CB 0.881 29.834 28.738 0.359 0.000 1.249 240 Q HN 0.797 nan 8.270 nan 0.000 0.530 241 S N 1.373 117.134 115.700 0.102 0.000 3.644 241 S HA 0.043 4.482 4.470 -0.052 0.000 0.584 241 S C -0.036 174.758 174.600 0.325 0.000 0.658 241 S CA 0.250 58.545 58.200 0.158 0.000 1.414 241 S CB -1.154 62.077 63.200 0.051 0.000 0.901 241 S HN 1.163 nan 8.310 nan 0.000 0.867 242 G N 0.006 108.978 108.800 0.286 0.000 2.653 242 G HA2 0.584 4.513 3.960 -0.052 0.000 0.656 242 G HA3 0.584 4.513 3.960 -0.052 0.000 0.656 242 G C -0.364 174.502 174.900 -0.056 0.000 1.419 242 G CA 0.324 45.532 45.100 0.181 0.000 0.862 242 G HN 1.593 nan 8.290 nan 0.000 0.639 243 A N 1.825 124.567 122.820 -0.130 0.000 2.364 243 A HA 0.915 5.204 4.320 -0.052 0.000 0.193 243 A C 0.472 177.909 177.584 -0.244 0.000 1.530 243 A CA 0.310 52.178 52.037 -0.281 0.000 1.613 243 A CB -0.214 18.586 19.000 -0.333 0.000 1.767 243 A HN 1.192 nan 8.150 nan 0.000 0.657 244 M N 1.205 120.636 119.600 -0.283 0.000 2.245 244 M HA 0.355 4.804 4.480 -0.052 0.000 0.344 244 M C -0.477 175.713 176.300 -0.183 0.000 1.170 244 M CA 0.366 55.485 55.300 -0.302 0.000 1.135 244 M CB 0.756 32.943 32.600 -0.688 0.000 1.574 244 M HN 0.162 nan 8.290 nan 0.000 0.452 245 V N 5.488 125.304 119.914 -0.163 0.000 2.406 245 V HA 0.293 4.382 4.120 -0.052 0.000 0.272 245 V C -1.868 174.079 176.094 -0.245 0.000 1.043 245 V CA -1.262 60.930 62.300 -0.180 0.000 0.915 245 V CB 0.852 32.539 31.823 -0.228 0.000 0.988 245 V HN 0.701 nan 8.190 nan 0.000 0.466 246 P HA 0.162 nan 4.420 nan 0.000 0.231 246 P C -0.315 176.461 177.300 -0.873 0.000 1.811 246 P CA 0.090 62.859 63.100 -0.551 0.000 1.051 246 P CB 0.115 31.801 31.700 -0.024 0.000 1.951 247 S N 0.624 115.695 115.700 -1.049 0.000 2.542 247 S HA 0.499 4.938 4.470 -0.052 0.000 0.293 247 S C -0.377 173.974 174.600 -0.415 0.000 1.089 247 S CA -0.841 57.020 58.200 -0.564 0.000 0.961 247 S CB 1.506 64.515 63.200 -0.318 0.000 1.062 247 S HN -0.046 nan 8.310 nan 0.000 0.483 248 D N 2.251 122.603 120.400 -0.080 0.000 2.371 248 D HA 0.421 5.030 4.640 -0.052 0.000 0.242 248 D C -2.281 174.013 176.300 -0.009 0.000 1.218 248 D CA -1.103 52.928 54.000 0.053 0.000 0.945 248 D CB 0.071 40.950 40.800 0.131 0.000 1.137 248 D HN 0.302 nan 8.370 nan 0.000 0.464 249 P HA -0.022 nan 4.420 nan 0.000 0.271 249 P C 1.089 178.376 177.300 -0.022 0.000 1.244 249 P CA -0.372 62.717 63.100 -0.018 0.000 0.793 249 P CB 0.583 32.275 31.700 -0.013 0.000 0.984 250 V N 0.690 120.582 119.914 -0.036 0.000 2.380 250 V HA -0.234 3.855 4.120 -0.052 0.000 0.251 250 V C 1.305 177.368 176.094 -0.052 0.000 1.063 250 V CA 2.562 64.836 62.300 -0.044 0.000 1.055 250 V CB -1.266 30.526 31.823 -0.053 0.000 0.657 250 V HN 0.697 nan 8.190 nan 0.000 0.455 251 D N -0.322 120.051 120.400 -0.044 0.000 2.460 251 D HA 0.210 4.819 4.640 -0.052 0.000 0.229 251 D C 0.727 177.021 176.300 -0.010 0.000 1.170 251 D CA 0.366 54.340 54.000 -0.043 0.000 0.827 251 D CB -0.217 40.555 40.800 -0.047 0.000 0.973 251 D HN 0.318 nan 8.370 nan 0.000 0.496 252 G N -0.363 108.443 108.800 0.011 0.000 2.535 252 G HA2 0.231 4.160 3.960 -0.052 0.000 0.282 252 G HA3 0.231 4.160 3.960 -0.052 0.000 0.282 252 G C 0.974 175.913 174.900 0.066 0.000 1.350 252 G CA -0.197 44.932 45.100 0.050 0.000 1.039 252 G HN 0.049 nan 8.290 nan 0.000 0.509 253 T N -0.822 113.794 114.554 0.103 0.000 2.607 253 T HA -0.229 4.091 4.350 -0.052 0.000 0.267 253 T C 1.950 176.733 174.700 0.138 0.000 1.049 253 T CA 2.004 64.166 62.100 0.105 0.000 1.162 253 T CB -0.420 68.507 68.868 0.099 0.000 0.863 253 T HN 0.383 nan 8.240 nan 0.000 0.424 254 Y N 1.539 121.836 120.300 -0.005 0.000 2.373 254 Y HA 0.145 4.663 4.550 -0.053 0.000 0.293 254 Y C 2.471 178.355 175.900 -0.027 0.000 1.129 254 Y CA 0.505 58.590 58.100 -0.026 0.000 1.226 254 Y CB -0.814 37.622 38.460 -0.041 0.000 1.000 254 Y HN 0.216 nan 8.280 nan 0.000 0.549 255 G N 0.054 108.868 108.800 0.023 0.000 2.440 255 G HA2 -0.303 3.626 3.960 -0.052 0.000 0.218 255 G HA3 -0.303 3.626 3.960 -0.052 0.000 0.218 255 G C 1.691 176.559 174.900 -0.054 0.000 1.154 255 G CA 1.075 46.144 45.100 -0.052 0.000 0.767 255 G HN 0.324 nan 8.290 nan 0.000 0.552 256 N N 0.553 119.245 118.700 -0.014 0.000 2.216 256 N HA -0.040 4.669 4.740 -0.052 0.000 0.183 256 N C 2.180 177.708 175.510 0.031 0.000 1.017 256 N CA 0.867 53.942 53.050 0.042 0.000 0.861 256 N CB -0.195 38.315 38.487 0.039 0.000 0.986 256 N HN 0.504 nan 8.380 nan 0.000 0.428 257 E N 0.577 120.744 120.200 -0.055 0.000 2.058 257 E HA -0.125 4.194 4.350 -0.052 0.000 0.194 257 E C 1.804 178.289 176.600 -0.192 0.000 0.997 257 E CA 0.667 56.998 56.400 -0.114 0.000 0.801 257 E CB 0.057 29.689 29.700 -0.114 0.000 0.746 257 E HN 0.226 nan 8.360 nan 0.000 0.450 258 I N 0.421 120.791 120.570 -0.333 0.000 2.252 258 I HA -0.245 3.894 4.170 -0.052 0.000 0.245 258 I C 2.327 178.419 176.117 -0.042 0.000 1.102 258 I CA 1.245 62.367 61.300 -0.297 0.000 1.385 258 I CB -1.051 36.654 38.000 -0.492 0.000 1.064 258 I HN 0.178 nan 8.210 nan 0.000 0.414 259 Y N 2.479 122.709 120.300 -0.117 0.000 2.145 259 Y HA -0.276 4.242 4.550 -0.052 0.000 0.286 259 Y C 2.274 178.185 175.900 0.019 0.000 1.145 259 Y CA 1.799 59.885 58.100 -0.024 0.000 1.148 259 Y CB -0.394 38.031 38.460 -0.059 0.000 0.981 259 Y HN 0.222 nan 8.280 nan 0.000 0.507 260 D N 0.130 120.474 120.400 -0.093 0.000 2.123 260 D HA -0.192 4.417 4.640 -0.052 0.000 0.196 260 D C 2.192 178.393 176.300 -0.165 0.000 0.992 260 D CA 1.567 55.458 54.000 -0.181 0.000 0.833 260 D CB -0.642 40.112 40.800 -0.077 0.000 0.954 260 D HN 0.426 nan 8.370 nan 0.000 0.455 261 L N -0.112 121.053 121.223 -0.097 0.000 2.093 261 L HA -0.068 4.241 4.340 -0.052 0.000 0.208 261 L C 2.037 178.903 176.870 -0.007 0.000 1.085 261 L CA 1.279 56.081 54.840 -0.064 0.000 0.755 261 L CB -0.644 41.383 42.059 -0.054 0.000 0.904 261 L HN -0.089 nan 8.230 nan 0.000 0.435 262 F N -0.747 119.121 119.950 -0.136 0.000 2.102 262 F HA -0.166 4.330 4.527 -0.052 0.000 0.298 262 F C 2.249 177.942 175.800 -0.179 0.000 1.105 262 F CA 1.884 59.816 58.000 -0.113 0.000 1.239 262 F CB -0.661 38.292 39.000 -0.078 0.000 0.991 262 F HN -0.096 nan 8.300 nan 0.000 0.474 263 V N -0.496 119.211 119.914 -0.345 0.000 2.332 263 V HA -0.312 3.777 4.120 -0.052 0.000 0.248 263 V C 2.539 178.444 176.094 -0.314 0.000 1.055 263 V CA 2.243 64.284 62.300 -0.433 0.000 1.038 263 V CB -0.878 30.636 31.823 -0.516 0.000 0.651 263 V HN 0.377 nan 8.190 nan 0.000 0.450 264 S N -0.222 115.338 115.700 -0.233 0.000 2.368 264 S HA -0.170 4.269 4.470 -0.052 0.000 0.225 264 S C 2.155 176.663 174.600 -0.152 0.000 1.030 264 S CA 1.685 59.788 58.200 -0.162 0.000 0.999 264 S CB -0.235 62.892 63.200 -0.122 0.000 0.844 264 S HN 0.632 nan 8.310 nan 0.000 0.459 265 S N 1.453 117.053 115.700 -0.166 0.000 2.428 265 S HA 0.097 4.536 4.470 -0.052 0.000 0.230 265 S C 2.031 176.512 174.600 -0.199 0.000 1.014 265 S CA 0.748 58.866 58.200 -0.136 0.000 0.957 265 S CB -0.248 62.907 63.200 -0.076 0.000 0.784 265 S HN 0.586 nan 8.310 nan 0.000 0.499 266 A N 0.586 123.205 122.820 -0.336 0.000 2.119 266 A HA 0.450 4.739 4.320 -0.052 0.000 0.216 266 A C 1.654 179.122 177.584 -0.193 0.000 1.152 266 A CA 0.851 52.684 52.037 -0.339 0.000 0.708 266 A CB -0.743 17.932 19.000 -0.542 0.000 0.805 266 A HN 0.930 nan 8.150 nan 0.000 0.460 267 G N -2.658 106.043 108.800 -0.164 0.000 2.149 267 G HA2 -0.236 3.693 3.960 -0.052 0.000 0.235 267 G HA3 -0.236 3.693 3.960 -0.052 0.000 0.235 267 G C 0.344 175.184 174.900 -0.100 0.000 1.018 267 G CA 0.156 45.192 45.100 -0.108 0.000 0.728 267 G HN 0.652 nan 8.290 nan 0.000 0.508 268 c N 0.472 118.994 118.600 -0.130 0.000 2.881 268 c HA 0.514 5.053 4.570 -0.052 0.000 0.290 268 c C 2.533 176.561 174.090 -0.104 0.000 1.362 268 c CA 0.346 56.611 56.329 -0.106 0.000 1.757 268 c CB -0.472 41.968 42.510 -0.117 0.000 2.265 268 c HN 0.824 nan 8.230 nan 0.000 0.600 269 G N 0.829 109.564 108.800 -0.107 0.000 2.498 269 G HA2 -0.128 3.801 3.960 -0.052 0.000 0.219 269 G HA3 -0.128 3.801 3.960 -0.052 0.000 0.219 269 G C 1.467 176.329 174.900 -0.062 0.000 1.119 269 G CA 1.159 46.203 45.100 -0.094 0.000 0.766 269 G HN 0.557 nan 8.290 nan 0.000 0.552 270 S N -0.256 115.414 115.700 -0.050 0.000 2.523 270 S HA 0.530 4.969 4.470 -0.052 0.000 0.217 270 S C 1.168 175.754 174.600 -0.023 0.000 0.996 270 S CA 0.029 58.210 58.200 -0.032 0.000 0.921 270 S CB 0.608 63.792 63.200 -0.028 0.000 0.829 270 S HN 0.582 nan 8.310 nan 0.000 0.495 271 A N 1.948 124.754 122.820 -0.025 0.000 2.425 271 A HA 0.438 4.727 4.320 -0.052 0.000 0.249 271 A C 1.374 178.958 177.584 -0.001 0.000 1.084 271 A CA 0.038 52.069 52.037 -0.010 0.000 0.781 271 A CB 0.261 19.257 19.000 -0.007 0.000 1.019 271 A HN 0.376 nan 8.150 nan 0.000 0.490 272 S N 0.346 116.051 115.700 0.008 0.000 2.458 272 S HA -0.013 4.426 4.470 -0.052 0.000 0.223 272 S C 0.408 175.024 174.600 0.027 0.000 1.019 272 S CA 0.960 59.169 58.200 0.014 0.000 0.937 272 S CB -0.006 63.202 63.200 0.013 0.000 0.788 272 S HN 0.723 nan 8.310 nan 0.000 0.511 273 D N 1.178 121.597 120.400 0.031 0.000 2.479 273 D HA 0.369 4.978 4.640 -0.052 0.000 0.247 273 D C 0.460 176.794 176.300 0.056 0.000 1.119 273 D CA -0.367 53.661 54.000 0.047 0.000 0.922 273 D CB 0.920 41.746 40.800 0.044 0.000 1.014 273 D HN 0.170 nan 8.370 nan 0.000 0.510 274 K N 1.711 122.152 120.400 0.068 0.000 2.147 274 K HA -0.012 4.277 4.320 -0.052 0.000 0.205 274 K C 1.887 178.551 176.600 0.106 0.000 1.049 274 K CA 0.759 57.082 56.287 0.060 0.000 0.936 274 K CB 0.387 32.909 32.500 0.037 0.000 0.722 274 K HN 0.389 nan 8.250 nan 0.000 0.446 275 L N 0.405 121.718 121.223 0.150 0.000 2.093 275 L HA -0.171 4.139 4.340 -0.052 0.000 0.208 275 L C 2.546 179.525 176.870 0.182 0.000 1.085 275 L CA 1.056 56.006 54.840 0.183 0.000 0.755 275 L CB -0.524 41.630 42.059 0.159 0.000 0.904 275 L HN 0.236 nan 8.230 nan 0.000 0.435 276 A N -1.073 121.821 122.820 0.124 0.000 1.930 276 A HA -0.267 4.022 4.320 -0.052 0.000 0.217 276 A C 2.463 180.104 177.584 0.093 0.000 1.175 276 A CA 1.681 53.779 52.037 0.102 0.000 0.627 276 A CB -1.216 17.827 19.000 0.071 0.000 0.815 276 A HN 0.580 nan 8.150 nan 0.000 0.443 277 c N -0.557 118.088 118.600 0.075 0.000 2.425 277 c HA 0.012 4.551 4.570 -0.052 0.000 0.277 277 c C 2.590 176.721 174.090 0.068 0.000 1.280 277 c CA 1.093 57.451 56.329 0.049 0.000 1.744 277 c CB -1.540 40.979 42.510 0.015 0.000 1.989 277 c HN 0.580 nan 8.230 nan 0.000 0.491 278 L N 0.195 121.493 121.223 0.124 0.000 2.109 278 L HA -0.036 4.273 4.340 -0.052 0.000 0.207 278 L C 2.905 179.925 176.870 0.249 0.000 1.086 278 L CA 1.314 56.278 54.840 0.206 0.000 0.760 278 L CB -0.650 41.621 42.059 0.354 0.000 0.910 278 L HN 0.281 nan 8.230 nan 0.000 0.437 279 R N -0.170 120.470 120.500 0.233 0.000 2.237 279 R HA -0.074 4.236 4.340 -0.052 0.000 0.219 279 R C 1.888 178.238 176.300 0.084 0.000 1.080 279 R CA 1.381 57.566 56.100 0.142 0.000 0.995 279 R CB -0.179 30.201 30.300 0.134 0.000 0.875 279 R HN 0.426 nan 8.270 nan 0.000 0.462 280 S N -0.856 114.892 115.700 0.079 0.000 2.559 280 S HA 0.320 4.759 4.470 -0.052 0.000 0.226 280 S C 0.657 175.286 174.600 0.048 0.000 1.000 280 S CA -0.439 57.793 58.200 0.054 0.000 0.948 280 S CB 0.756 63.982 63.200 0.043 0.000 0.870 280 S HN 0.230 nan 8.310 nan 0.000 0.497 281 A N 2.653 125.508 122.820 0.057 0.000 2.406 281 A HA 0.614 4.903 4.320 -0.052 0.000 0.243 281 A C 0.804 178.424 177.584 0.060 0.000 1.082 281 A CA -0.117 51.947 52.037 0.044 0.000 0.786 281 A CB 0.024 19.044 19.000 0.033 0.000 1.029 281 A HN 0.655 nan 8.150 nan 0.000 0.495 282 S N 0.519 116.250 115.700 0.052 0.000 2.608 282 S HA 0.202 4.642 4.470 -0.052 0.000 0.261 282 S C 1.223 175.884 174.600 0.101 0.000 1.314 282 S CA 0.213 58.450 58.200 0.063 0.000 0.992 282 S CB 1.117 64.346 63.200 0.048 0.000 0.935 282 S HN 0.947 nan 8.310 nan 0.000 0.564 283 S N 0.322 116.086 115.700 0.107 0.000 2.399 283 S HA -0.121 4.318 4.470 -0.052 0.000 0.231 283 S C 1.250 175.962 174.600 0.186 0.000 1.022 283 S CA 1.390 59.685 58.200 0.159 0.000 0.983 283 S CB -0.829 62.428 63.200 0.095 0.000 0.803 283 S HN 0.747 nan 8.310 nan 0.000 0.480 284 D N 0.380 120.853 120.400 0.122 0.000 2.183 284 D HA -0.022 4.588 4.640 -0.052 0.000 0.203 284 D C 1.929 178.298 176.300 0.115 0.000 0.969 284 D CA 1.087 55.157 54.000 0.115 0.000 0.842 284 D CB -0.596 40.247 40.800 0.072 0.000 0.957 284 D HN 0.377 nan 8.370 nan 0.000 0.484 285 T N 1.389 115.996 114.554 0.088 0.000 2.737 285 T HA -0.035 4.284 4.350 -0.052 0.000 0.265 285 T C 2.242 176.969 174.700 0.045 0.000 1.038 285 T CA 0.486 62.612 62.100 0.044 0.000 1.144 285 T CB -0.167 68.707 68.868 0.010 0.000 0.866 285 T HN 0.115 nan 8.240 nan 0.000 0.434 286 L N 0.477 121.769 121.223 0.116 0.000 2.083 286 L HA -0.043 4.266 4.340 -0.052 0.000 0.209 286 L C 2.461 179.484 176.870 0.256 0.000 1.083 286 L CA 0.770 55.701 54.840 0.151 0.000 0.752 286 L CB -0.560 41.676 42.059 0.295 0.000 0.899 286 L HN 0.240 nan 8.230 nan 0.000 0.433 287 L N 0.024 121.487 121.223 0.400 0.000 2.017 287 L HA -0.205 4.104 4.340 -0.052 0.000 0.208 287 L C 2.016 179.044 176.870 0.263 0.000 1.073 287 L CA 1.918 57.034 54.840 0.460 0.000 0.745 287 L CB -0.675 41.606 42.059 0.371 0.000 0.894 287 L HN 0.179 nan 8.230 nan 0.000 0.432 288 D N 0.071 120.570 120.400 0.165 0.000 2.144 288 D HA -0.129 4.481 4.640 -0.052 0.000 0.199 288 D C 2.201 178.562 176.300 0.101 0.000 0.984 288 D CA 1.445 55.510 54.000 0.109 0.000 0.834 288 D CB -0.246 40.592 40.800 0.063 0.000 0.955 288 D HN 0.522 nan 8.370 nan 0.000 0.465 289 A N 0.504 123.365 122.820 0.069 0.000 1.873 289 A HA -0.150 4.139 4.320 -0.052 0.000 0.215 289 A C 2.368 180.111 177.584 0.265 0.000 1.186 289 A CA 2.016 54.072 52.037 0.031 0.000 0.616 289 A CB -0.956 17.846 19.000 -0.331 0.000 0.823 289 A HN 0.200 nan 8.150 nan 0.000 0.442 290 T N 0.983 115.752 114.554 0.358 0.000 2.759 290 T HA -0.128 4.191 4.350 -0.052 0.000 0.269 290 T C 1.532 176.390 174.700 0.262 0.000 1.042 290 T CA 1.580 63.854 62.100 0.290 0.000 1.140 290 T CB -0.409 68.460 68.868 0.002 0.000 0.864 290 T HN 0.469 nan 8.240 nan 0.000 0.455 291 N N 1.281 120.109 118.700 0.213 0.000 2.521 291 N HA 0.036 4.745 4.740 -0.052 0.000 0.188 291 N C 1.215 176.808 175.510 0.138 0.000 1.146 291 N CA 0.333 53.481 53.050 0.164 0.000 0.893 291 N CB -0.267 38.296 38.487 0.126 0.000 0.975 291 N HN 0.323 nan 8.380 nan 0.000 0.451 292 N N -0.351 118.449 118.700 0.166 0.000 2.280 292 N HA 0.003 4.712 4.740 -0.052 0.000 0.192 292 N C -0.575 175.072 175.510 0.229 0.000 1.109 292 N CA 0.032 53.179 53.050 0.161 0.000 0.855 292 N CB 0.447 39.017 38.487 0.138 0.000 0.974 292 N HN 0.127 nan 8.380 nan 0.000 0.482 293 T N -2.324 112.377 114.554 0.244 0.000 2.925 293 T HA 0.540 4.859 4.350 -0.052 0.000 0.285 293 T C -2.886 171.926 174.700 0.187 0.000 1.021 293 T CA -2.399 59.855 62.100 0.257 0.000 1.042 293 T CB 1.870 70.880 68.868 0.236 0.000 1.037 293 T HN -0.199 nan 8.240 nan 0.000 0.481 294 P HA 0.277 nan 4.420 nan 0.000 0.264 294 P C 0.380 177.761 177.300 0.135 0.000 1.193 294 P CA 0.182 63.340 63.100 0.098 0.000 0.763 294 P CB 0.180 31.964 31.700 0.139 0.000 0.810 295 G N 2.136 110.994 108.800 0.098 0.000 2.502 295 G HA2 0.319 4.248 3.960 -0.052 0.000 0.305 295 G HA3 0.319 4.248 3.960 -0.052 0.000 0.305 295 G C 0.432 175.394 174.900 0.104 0.000 1.190 295 G CA -0.739 44.421 45.100 0.100 0.000 0.933 295 G HN 0.515 nan 8.290 nan 0.000 0.503 296 F N -0.913 119.153 119.950 0.194 0.000 2.333 296 F HA 0.095 4.588 4.527 -0.056 0.000 0.300 296 F C 1.602 177.542 175.800 0.233 0.000 1.083 296 F CA 0.732 58.855 58.000 0.204 0.000 1.395 296 F CB -0.258 38.884 39.000 0.236 0.000 1.056 296 F HN 0.161 nan 8.300 nan 0.000 0.529 297 L N 0.201 121.321 121.223 -0.172 0.000 2.592 297 L HA 0.386 4.695 4.340 -0.052 0.000 0.227 297 L C 1.644 178.542 176.870 0.047 0.000 1.127 297 L CA -0.092 54.744 54.840 -0.008 0.000 0.884 297 L CB -0.710 41.247 42.059 -0.170 0.000 1.065 297 L HN 0.271 nan 8.230 nan 0.000 0.457 298 A N -0.849 121.998 122.820 0.046 0.000 2.280 298 A HA -0.011 4.278 4.320 -0.052 0.000 0.268 298 A C 0.842 178.529 177.584 0.172 0.000 1.111 298 A CA -0.123 51.958 52.037 0.074 0.000 0.814 298 A CB -0.055 18.965 19.000 0.032 0.000 1.093 298 A HN 0.247 nan 8.150 nan 0.000 0.498 299 Y N 0.602 120.926 120.300 0.041 0.000 2.193 299 Y HA -0.229 4.288 4.550 -0.055 0.000 0.285 299 Y C 2.536 178.548 175.900 0.187 0.000 1.166 299 Y CA 2.526 60.687 58.100 0.102 0.000 1.181 299 Y CB -0.324 38.177 38.460 0.069 0.000 0.976 299 Y HN 0.505 nan 8.280 nan 0.000 0.520 300 S N -0.625 115.179 115.700 0.175 0.000 2.442 300 S HA -0.179 4.260 4.470 -0.052 0.000 0.236 300 S C 1.420 176.027 174.600 0.012 0.000 1.007 300 S CA 0.812 59.039 58.200 0.046 0.000 0.965 300 S CB -0.650 62.620 63.200 0.115 0.000 0.773 300 S HN 0.656 nan 8.310 nan 0.000 0.504 301 S N 0.518 116.285 115.700 0.113 0.000 4.110 301 S HA -0.295 4.144 4.470 -0.052 0.000 0.573 301 S C 0.948 175.613 174.600 0.107 0.000 1.936 301 S CA 1.552 59.855 58.200 0.172 0.000 4.227 301 S CB -1.509 61.806 63.200 0.192 0.000 0.327 301 S HN 0.464 nan 8.310 nan 0.000 0.532 302 L N 1.436 122.656 121.223 -0.004 0.000 2.622 302 L HA 0.093 4.402 4.340 -0.052 0.000 0.233 302 L C 1.718 178.530 176.870 -0.096 0.000 1.156 302 L CA 0.696 55.467 54.840 -0.116 0.000 0.866 302 L CB -0.438 41.458 42.059 -0.270 0.000 0.980 302 L HN 0.362 nan 8.230 nan 0.000 0.448 303 R N 1.766 122.201 120.500 -0.109 0.000 3.268 303 R HA 0.198 4.507 4.340 -0.052 0.000 0.217 303 R C -0.277 176.017 176.300 -0.010 0.000 1.568 303 R CA -0.281 55.725 56.100 -0.158 0.000 1.322 303 R CB -0.242 29.867 30.300 -0.318 0.000 1.280 303 R HN 0.232 nan 8.270 nan 0.000 0.667 304 L N 1.909 123.150 121.223 0.029 0.000 2.485 304 L HA -0.011 4.298 4.340 -0.052 0.000 0.275 304 L C 1.426 178.351 176.870 0.090 0.000 1.207 304 L CA -0.019 54.876 54.840 0.092 0.000 0.855 304 L CB 1.264 43.376 42.059 0.089 0.000 1.114 304 L HN 0.548 nan 8.230 nan 0.000 0.485 305 S N 0.949 116.626 115.700 -0.039 0.000 2.395 305 S HA 0.013 4.452 4.470 -0.052 0.000 0.225 305 S C -0.302 173.854 174.600 -0.740 0.000 1.027 305 S CA 0.898 58.829 58.200 -0.447 0.000 0.965 305 S CB 0.019 62.799 63.200 -0.701 0.000 0.812 305 S HN 0.400 nan 8.310 nan 0.000 0.482 306 Y N 1.629 121.984 120.300 0.092 0.000 2.338 306 Y HA 0.639 5.157 4.550 -0.054 0.000 0.333 306 Y C -0.655 175.182 175.900 -0.104 0.000 0.968 306 Y CA -1.616 56.525 58.100 0.068 0.000 1.123 306 Y CB 1.156 39.732 38.460 0.194 0.000 1.165 306 Y HN -0.077 nan 8.280 nan 0.000 0.452 307 L N 0.826 121.894 121.223 -0.257 0.000 2.869 307 L HA 0.738 5.047 4.340 -0.052 0.000 0.265 307 L C -3.348 173.051 176.870 -0.786 0.000 1.011 307 L CA -2.749 51.560 54.840 -0.884 0.000 0.913 307 L CB 0.637 42.380 42.059 -0.526 0.000 1.490 307 L HN 0.131 nan 8.230 nan 0.000 0.410 308 P HA 0.508 nan 4.420 nan 0.000 0.271 308 P C -1.064 176.080 177.300 -0.261 0.000 1.218 308 P CA -0.040 62.803 63.100 -0.430 0.000 0.780 308 P CB 0.539 31.974 31.700 -0.441 0.000 0.901 309 R N 2.982 123.413 120.500 -0.114 0.000 2.698 309 R HA 0.424 4.733 4.340 -0.052 0.000 0.275 309 R C -2.807 173.449 176.300 -0.073 0.000 1.001 309 R CA -2.258 53.778 56.100 -0.106 0.000 0.896 309 R CB 1.622 31.880 30.300 -0.071 0.000 1.218 309 R HN 0.248 nan 8.270 nan 0.000 0.462 310 P HA -0.015 nan 4.420 nan 0.000 0.267 310 P C -0.358 176.904 177.300 -0.064 0.000 1.205 310 P CA 0.292 63.352 63.100 -0.067 0.000 0.765 310 P CB 0.543 32.216 31.700 -0.045 0.000 0.828 311 D N 1.507 121.857 120.400 -0.084 0.000 2.469 311 D HA 0.143 4.752 4.640 -0.052 0.000 0.213 311 D C 1.367 177.617 176.300 -0.084 0.000 1.135 311 D CA 0.072 54.024 54.000 -0.079 0.000 0.834 311 D CB -0.469 40.282 40.800 -0.081 0.000 1.009 311 D HN 0.500 nan 8.370 nan 0.000 0.507 312 G N 0.387 109.133 108.800 -0.089 0.000 2.184 312 G HA2 -0.355 3.574 3.960 -0.052 0.000 0.264 312 G HA3 -0.355 3.574 3.960 -0.052 0.000 0.264 312 G C 1.188 176.027 174.900 -0.101 0.000 0.975 312 G CA 0.832 45.883 45.100 -0.080 0.000 0.642 312 G HN 0.343 nan 8.290 nan 0.000 0.536 313 K N -0.584 119.731 120.400 -0.142 0.000 2.378 313 K HA 0.208 4.497 4.320 -0.052 0.000 0.222 313 K C 2.001 178.435 176.600 -0.277 0.000 1.178 313 K CA 1.084 57.272 56.287 -0.165 0.000 0.827 313 K CB -0.656 31.764 32.500 -0.135 0.000 1.412 313 K HN 0.320 nan 8.250 nan 0.000 0.443 314 N N 0.188 118.626 118.700 -0.436 0.000 2.402 314 N HA 0.159 4.868 4.740 -0.052 0.000 0.174 314 N C 0.126 175.162 175.510 -0.790 0.000 1.027 314 N CA 0.429 52.952 53.050 -0.878 0.000 0.891 314 N CB 0.771 38.374 38.487 -1.473 0.000 1.016 314 N HN 0.020 nan 8.380 nan 0.000 0.439 315 I N 1.365 121.656 120.570 -0.465 0.000 2.503 315 I HA 0.093 4.232 4.170 -0.052 0.000 0.277 315 I C 0.885 176.908 176.117 -0.156 0.000 1.078 315 I CA -0.268 60.889 61.300 -0.238 0.000 1.184 315 I CB 1.150 39.067 38.000 -0.139 0.000 1.353 315 I HN 0.147 nan 8.210 nan 0.000 0.490 316 T N -0.220 114.255 114.554 -0.132 0.000 3.051 316 T HA -0.037 4.282 4.350 -0.052 0.000 0.269 316 T C 0.451 175.122 174.700 -0.048 0.000 1.127 316 T CA 0.900 62.947 62.100 -0.089 0.000 1.107 316 T CB 0.063 68.886 68.868 -0.075 0.000 0.898 316 T HN 0.546 nan 8.240 nan 0.000 0.517 317 D N -0.620 119.764 120.400 -0.027 0.000 2.804 317 D HA 0.142 4.752 4.640 -0.052 0.000 0.309 317 D C -1.843 174.480 176.300 0.038 0.000 1.311 317 D CA -0.717 53.287 54.000 0.006 0.000 0.765 317 D CB 0.779 41.588 40.800 0.015 0.000 1.293 317 D HN -0.002 nan 8.370 nan 0.000 0.434 318 D N 1.389 121.842 120.400 0.088 0.000 2.793 318 D HA -0.102 4.507 4.640 -0.052 0.000 0.230 318 D C 1.433 177.840 176.300 0.178 0.000 1.139 318 D CA 0.596 54.713 54.000 0.196 0.000 0.838 318 D CB 0.529 41.471 40.800 0.237 0.000 1.149 318 D HN 0.395 nan 8.370 nan 0.000 0.526 319 M N 3.624 123.310 119.600 0.143 0.000 2.202 319 M HA -0.242 4.207 4.480 -0.052 0.000 0.262 319 M C 1.400 177.772 176.300 0.120 0.000 1.063 319 M CA 1.265 56.620 55.300 0.092 0.000 1.097 319 M CB -0.219 32.370 32.600 -0.019 0.000 1.382 319 M HN 0.523 nan 8.290 nan 0.000 0.413 320 Y N 0.330 120.688 120.300 0.096 0.000 2.200 320 Y HA -0.221 4.298 4.550 -0.052 0.000 0.290 320 Y C 2.560 178.515 175.900 0.091 0.000 1.137 320 Y CA 1.643 59.755 58.100 0.021 0.000 1.163 320 Y CB -0.483 37.893 38.460 -0.140 0.000 0.988 320 Y HN 0.175 nan 8.280 nan 0.000 0.518 321 K N 0.387 120.931 120.400 0.241 0.000 2.097 321 K HA -0.158 4.131 4.320 -0.052 0.000 0.206 321 K C 1.865 178.545 176.600 0.134 0.000 1.049 321 K CA 1.234 57.612 56.287 0.152 0.000 0.933 321 K CB -0.350 32.214 32.500 0.106 0.000 0.717 321 K HN 0.295 nan 8.250 nan 0.000 0.442 322 L N 0.417 121.724 121.223 0.139 0.000 2.083 322 L HA -0.171 4.138 4.340 -0.052 0.000 0.209 322 L C 2.319 179.309 176.870 0.200 0.000 1.083 322 L CA 0.802 55.718 54.840 0.128 0.000 0.752 322 L CB -0.310 41.820 42.059 0.119 0.000 0.899 322 L HN 0.043 nan 8.230 nan 0.000 0.433 323 V N -0.286 119.797 119.914 0.282 0.000 2.453 323 V HA -0.241 3.848 4.120 -0.052 0.000 0.247 323 V C 2.632 178.949 176.094 0.372 0.000 1.048 323 V CA 1.629 64.198 62.300 0.449 0.000 1.049 323 V CB -0.611 31.462 31.823 0.416 0.000 0.672 323 V HN 0.437 nan 8.190 nan 0.000 0.457 324 R N 0.244 120.875 120.500 0.218 0.000 2.096 324 R HA -0.171 4.138 4.340 -0.052 0.000 0.235 324 R C 1.622 177.998 176.300 0.128 0.000 1.127 324 R CA 1.859 58.026 56.100 0.112 0.000 0.968 324 R CB -0.204 30.133 30.300 0.062 0.000 0.861 324 R HN 0.453 nan 8.270 nan 0.000 0.440 325 D N -1.029 119.426 120.400 0.092 0.000 2.349 325 D HA 0.086 4.695 4.640 -0.052 0.000 0.224 325 D C 0.846 177.109 176.300 -0.062 0.000 1.029 325 D CA 1.055 55.069 54.000 0.024 0.000 0.879 325 D CB 0.552 41.360 40.800 0.013 0.000 0.906 325 D HN 0.540 nan 8.370 nan 0.000 0.528 326 G N 1.276 110.000 108.800 -0.128 0.000 2.136 326 G HA2 -0.337 3.592 3.960 -0.052 0.000 0.242 326 G HA3 -0.337 3.592 3.960 -0.052 0.000 0.242 326 G C 0.365 174.778 174.900 -0.811 0.000 0.989 326 G CA -0.146 44.617 45.100 -0.562 0.000 0.682 326 G HN 0.335 nan 8.290 nan 0.000 0.522 327 K N 0.533 120.676 120.400 -0.428 0.000 2.518 327 K HA 0.490 4.779 4.320 -0.052 0.000 0.244 327 K C -0.161 176.410 176.600 -0.048 0.000 1.232 327 K CA -0.306 55.852 56.287 -0.215 0.000 1.189 327 K CB -0.116 32.352 32.500 -0.054 0.000 1.737 327 K HN 0.629 nan 8.250 nan 0.000 0.333 328 Y N -2.194 118.217 120.300 0.185 0.000 2.644 328 Y HA 0.669 5.188 4.550 -0.051 0.000 0.338 328 Y C -0.462 175.593 175.900 0.257 0.000 1.119 328 Y CA -2.358 55.908 58.100 0.277 0.000 1.060 328 Y CB 0.430 39.156 38.460 0.444 0.000 1.294 328 Y HN 0.027 nan 8.280 nan 0.000 0.472 329 A N 0.567 123.726 122.820 0.565 0.000 2.407 329 A HA 0.510 4.799 4.320 -0.052 0.000 0.248 329 A C -0.175 177.696 177.584 0.480 0.000 1.082 329 A CA -0.428 51.847 52.037 0.397 0.000 0.785 329 A CB -0.238 18.952 19.000 0.317 0.000 1.020 329 A HN 0.681 nan 8.150 nan 0.000 0.489 330 S N 1.038 116.911 115.700 0.289 0.000 2.955 330 S HA 0.426 4.865 4.470 -0.052 0.000 0.294 330 S C -0.104 174.627 174.600 0.218 0.000 1.198 330 S CA -0.186 58.152 58.200 0.230 0.000 1.008 330 S CB -0.762 62.508 63.200 0.116 0.000 1.279 330 S HN 1.191 nan 8.310 nan 0.000 0.508 331 V N 0.987 121.117 119.914 0.360 0.000 3.007 331 V HA 0.771 4.860 4.120 -0.052 0.000 0.311 331 V C -2.888 173.453 176.094 0.411 0.000 1.120 331 V CA -2.943 59.549 62.300 0.320 0.000 0.980 331 V CB 2.012 34.047 31.823 0.352 0.000 1.033 331 V HN 0.298 nan 8.190 nan 0.000 0.429 332 P HA 0.408 nan 4.420 nan 0.000 0.272 332 P C -0.885 176.732 177.300 0.528 0.000 1.223 332 P CA -0.071 63.278 63.100 0.415 0.000 0.784 332 P CB 1.701 33.631 31.700 0.384 0.000 0.923 333 V N 3.036 123.217 119.914 0.445 0.000 2.971 333 V HA 0.420 4.509 4.120 -0.052 0.000 0.309 333 V C -0.021 176.060 176.094 -0.022 0.000 1.130 333 V CA -0.686 61.753 62.300 0.232 0.000 0.964 333 V CB 2.402 34.266 31.823 0.067 0.000 1.029 333 V HN 0.394 nan 8.190 nan 0.000 0.427 334 I N 4.838 125.276 120.570 -0.220 0.000 2.436 334 I HA 0.605 4.744 4.170 -0.052 0.000 0.289 334 I C -0.880 175.187 176.117 -0.083 0.000 1.010 334 I CA -0.466 60.678 61.300 -0.260 0.000 1.098 334 I CB 1.843 39.522 38.000 -0.534 0.000 1.266 334 I HN 0.485 nan 8.210 nan 0.000 0.434 335 I N 5.158 125.719 120.570 -0.015 0.000 2.619 335 I HA 0.821 4.960 4.170 -0.052 0.000 0.292 335 I C -0.609 175.350 176.117 -0.264 0.000 1.100 335 I CA -0.024 61.215 61.300 -0.101 0.000 1.043 335 I CB 2.004 39.919 38.000 -0.142 0.000 1.239 335 I HN 0.664 nan 8.210 nan 0.000 0.420 336 G N 4.929 113.367 108.800 -0.603 0.000 2.749 336 G HA2 0.550 4.479 3.960 -0.052 0.000 0.300 336 G HA3 0.550 4.479 3.960 -0.052 0.000 0.300 336 G C -2.097 172.418 174.900 -0.642 0.000 1.352 336 G CA -0.368 43.974 45.100 -1.262 0.000 0.789 336 G HN 0.527 nan 8.290 nan 0.000 0.509 337 D N -1.027 119.111 120.400 -0.437 0.000 2.615 337 D HA 0.341 4.950 4.640 -0.052 0.000 0.267 337 D C -0.986 175.406 176.300 0.153 0.000 1.236 337 D CA -0.410 53.581 54.000 -0.014 0.000 0.839 337 D CB 2.317 43.168 40.800 0.084 0.000 1.380 337 D HN 0.134 nan 8.370 nan 0.000 0.433 338 Q N 1.063 120.952 119.800 0.149 0.000 2.245 338 Q HA 0.232 4.541 4.340 -0.052 0.000 0.256 338 Q C 0.590 176.680 176.000 0.149 0.000 0.942 338 Q CA -0.433 55.461 55.803 0.152 0.000 0.896 338 Q CB 1.659 30.443 28.738 0.076 0.000 1.272 338 Q HN 0.426 nan 8.270 nan 0.000 0.442 339 N N 1.646 120.434 118.700 0.145 0.000 2.060 339 N HA -0.171 4.538 4.740 -0.052 0.000 0.195 339 N C -0.340 175.332 175.510 0.269 0.000 1.028 339 N CA 1.501 54.657 53.050 0.176 0.000 0.861 339 N CB 0.332 38.907 38.487 0.145 0.000 1.029 339 N HN 0.439 nan 8.380 nan 0.000 0.428 340 D N 0.379 120.889 120.400 0.185 0.000 3.088 340 D HA 0.055 4.665 4.640 -0.052 0.000 0.310 340 D C 0.499 176.882 176.300 0.138 0.000 1.351 340 D CA -0.158 53.915 54.000 0.122 0.000 0.921 340 D CB 0.506 41.348 40.800 0.070 0.000 1.045 340 D HN 0.270 nan 8.370 nan 0.000 0.504 341 E N 0.601 120.899 120.200 0.163 0.000 2.097 341 E HA -0.155 4.164 4.350 -0.052 0.000 0.196 341 E C 2.005 178.744 176.600 0.232 0.000 1.000 341 E CA 0.939 57.420 56.400 0.135 0.000 0.804 341 E CB -0.093 29.622 29.700 0.025 0.000 0.740 341 E HN 0.409 nan 8.360 nan 0.000 0.454 342 G N 1.163 110.113 108.800 0.248 0.000 2.650 342 G HA2 -0.182 3.747 3.960 -0.052 0.000 0.214 342 G HA3 -0.182 3.747 3.960 -0.052 0.000 0.214 342 G C 1.665 176.661 174.900 0.159 0.000 1.136 342 G CA 1.230 46.517 45.100 0.312 0.000 0.789 342 G HN 0.388 nan 8.290 nan 0.000 0.536 343 T N 0.148 114.734 114.554 0.055 0.000 2.759 343 T HA -0.235 4.084 4.350 -0.052 0.000 0.269 343 T C 2.496 177.257 174.700 0.102 0.000 1.042 343 T CA 2.031 64.171 62.100 0.067 0.000 1.140 343 T CB -0.811 68.139 68.868 0.136 0.000 0.864 343 T HN 0.453 nan 8.240 nan 0.000 0.455 344 V N -1.233 118.605 119.914 -0.126 0.000 2.427 344 V HA 0.056 4.145 4.120 -0.052 0.000 0.248 344 V C 2.336 178.280 176.094 -0.249 0.000 1.051 344 V CA 1.058 63.194 62.300 -0.273 0.000 1.048 344 V CB -1.503 30.033 31.823 -0.478 0.000 0.666 344 V HN 0.375 nan 8.190 nan 0.000 0.456 345 F N 2.570 122.636 119.950 0.192 0.000 2.456 345 F HA 0.338 4.841 4.527 -0.040 0.000 0.298 345 F C 2.518 178.423 175.800 0.175 0.000 1.104 345 F CA 0.781 58.894 58.000 0.188 0.000 1.435 345 F CB -1.250 37.856 39.000 0.177 0.000 1.078 345 F HN 0.267 nan 8.300 nan 0.000 0.546 346 G N 0.071 109.045 108.800 0.290 0.000 2.598 346 G HA2 -0.075 3.854 3.960 -0.052 0.000 0.215 346 G HA3 -0.075 3.854 3.960 -0.052 0.000 0.215 346 G C 1.568 176.701 174.900 0.390 0.000 1.131 346 G CA 0.220 45.484 45.100 0.274 0.000 0.785 346 G HN 0.347 nan 8.290 nan 0.000 0.539 347 L N 0.689 122.097 121.223 0.309 0.000 2.478 347 L HA 0.057 4.366 4.340 -0.052 0.000 0.223 347 L C 2.495 179.426 176.870 0.101 0.000 1.140 347 L CA 0.290 55.219 54.840 0.148 0.000 0.842 347 L CB 0.108 42.199 42.059 0.052 0.000 0.953 347 L HN 0.099 nan 8.230 nan 0.000 0.452 348 S N -0.806 114.980 115.700 0.142 0.000 2.527 348 S HA -0.021 4.418 4.470 -0.052 0.000 0.222 348 S C 1.360 176.041 174.600 0.136 0.000 0.985 348 S CA 0.806 59.089 58.200 0.139 0.000 0.921 348 S CB 0.098 63.409 63.200 0.184 0.000 0.772 348 S HN 0.517 nan 8.310 nan 0.000 0.529 349 S N 0.582 116.311 115.700 0.048 0.000 2.751 349 S HA 0.375 4.814 4.470 -0.052 0.000 0.247 349 S C 0.677 175.265 174.600 -0.021 0.000 1.103 349 S CA -0.414 57.755 58.200 -0.053 0.000 1.090 349 S CB -0.483 62.381 63.200 -0.560 0.000 0.928 349 S HN 0.281 nan 8.310 nan 0.000 0.502 350 L N 1.850 123.088 121.223 0.027 0.000 2.633 350 L HA -0.002 4.307 4.340 -0.052 0.000 0.235 350 L C 1.907 178.771 176.870 -0.011 0.000 1.163 350 L CA 0.468 55.311 54.840 0.005 0.000 0.859 350 L CB -0.650 41.387 42.059 -0.036 0.000 0.973 350 L HN 0.545 nan 8.230 nan 0.000 0.451 351 N N -0.835 117.861 118.700 -0.006 0.000 2.280 351 N HA -0.025 4.684 4.740 -0.052 0.000 0.192 351 N C 0.264 175.760 175.510 -0.023 0.000 1.109 351 N CA 0.027 53.063 53.050 -0.022 0.000 0.855 351 N CB 0.085 38.544 38.487 -0.047 0.000 0.974 351 N HN 0.038 nan 8.380 nan 0.000 0.482 352 V N 2.194 122.083 119.914 -0.042 0.000 2.353 352 V HA 0.208 4.297 4.120 -0.052 0.000 0.264 352 V C 1.121 177.190 176.094 -0.042 0.000 1.049 352 V CA 0.286 62.540 62.300 -0.076 0.000 0.896 352 V CB 0.663 32.348 31.823 -0.230 0.000 1.025 352 V HN 0.535 nan 8.190 nan 0.000 0.475 353 T N -0.296 114.248 114.554 -0.016 0.000 2.958 353 T HA 0.119 4.438 4.350 -0.052 0.000 0.256 353 T C 0.753 175.464 174.700 0.019 0.000 0.983 353 T CA 0.510 62.614 62.100 0.007 0.000 0.924 353 T CB 0.492 69.364 68.868 0.007 0.000 1.136 353 T HN 0.643 nan 8.240 nan 0.000 0.506 354 T N -0.104 114.459 114.554 0.015 0.000 2.952 354 T HA 0.470 4.789 4.350 -0.052 0.000 0.286 354 T C 0.784 175.506 174.700 0.036 0.000 1.024 354 T CA -0.800 61.317 62.100 0.029 0.000 1.029 354 T CB 1.353 70.238 68.868 0.027 0.000 1.094 354 T HN -0.123 nan 8.240 nan 0.000 0.515 355 N N 0.505 119.237 118.700 0.054 0.000 2.244 355 N HA -0.054 4.655 4.740 -0.052 0.000 0.183 355 N C 2.145 177.698 175.510 0.072 0.000 1.016 355 N CA 1.370 54.464 53.050 0.074 0.000 0.866 355 N CB -0.774 37.765 38.487 0.086 0.000 0.980 355 N HN 0.818 nan 8.380 nan 0.000 0.430 356 A N 1.220 124.075 122.820 0.058 0.000 1.898 356 A HA -0.156 4.133 4.320 -0.052 0.000 0.216 356 A C 2.187 179.802 177.584 0.051 0.000 1.181 356 A CA 1.204 53.276 52.037 0.058 0.000 0.620 356 A CB -0.516 18.512 19.000 0.047 0.000 0.819 356 A HN 0.311 nan 8.150 nan 0.000 0.442 357 Q N -0.679 119.141 119.800 0.033 0.000 2.079 357 Q HA -0.063 4.247 4.340 -0.052 0.000 0.200 357 Q C 2.417 178.413 176.000 -0.006 0.000 0.974 357 Q CA 1.330 57.147 55.803 0.023 0.000 0.840 357 Q CB -0.380 28.363 28.738 0.007 0.000 0.898 357 Q HN 0.675 nan 8.270 nan 0.000 0.430 358 A N 1.264 124.059 122.820 -0.042 0.000 1.933 358 A HA -0.218 4.071 4.320 -0.052 0.000 0.218 358 A C 2.028 179.525 177.584 -0.145 0.000 1.175 358 A CA 1.445 53.378 52.037 -0.173 0.000 0.628 358 A CB -0.495 18.451 19.000 -0.090 0.000 0.814 358 A HN 0.225 nan 8.150 nan 0.000 0.444 359 R N -0.387 120.151 120.500 0.063 0.000 2.075 359 R HA -0.082 4.227 4.340 -0.052 0.000 0.232 359 R C 2.294 178.682 176.300 0.147 0.000 1.126 359 R CA 1.392 57.599 56.100 0.178 0.000 0.963 359 R CB -0.393 30.003 30.300 0.160 0.000 0.858 359 R HN 0.431 nan 8.270 nan 0.000 0.435 360 A N 0.049 122.925 122.820 0.095 0.000 1.933 360 A HA -0.215 4.074 4.320 -0.052 0.000 0.218 360 A C 1.986 179.627 177.584 0.095 0.000 1.175 360 A CA 1.233 53.326 52.037 0.092 0.000 0.628 360 A CB -0.821 18.230 19.000 0.087 0.000 0.814 360 A HN 0.595 nan 8.150 nan 0.000 0.444 361 Y N -0.496 119.742 120.300 -0.104 0.000 2.181 361 Y HA -0.191 4.328 4.550 -0.052 0.000 0.288 361 Y C 1.885 177.685 175.900 -0.166 0.000 1.146 361 Y CA 1.655 59.640 58.100 -0.191 0.000 1.164 361 Y CB -0.430 37.816 38.460 -0.357 0.000 0.982 361 Y HN 0.281 nan 8.280 nan 0.000 0.515 362 F N 0.442 120.413 119.950 0.035 0.000 2.186 362 F HA -0.143 4.352 4.527 -0.052 0.000 0.299 362 F C 2.354 178.155 175.800 0.002 0.000 1.090 362 F CA 1.142 59.156 58.000 0.023 0.000 1.307 362 F CB -0.835 38.345 39.000 0.301 0.000 1.019 362 F HN -0.052 nan 8.300 nan 0.000 0.489 363 K N 0.401 120.922 120.400 0.201 0.000 2.032 363 K HA -0.236 4.053 4.320 -0.052 0.000 0.209 363 K C 2.151 178.729 176.600 -0.037 0.000 1.048 363 K CA 1.483 57.830 56.287 0.100 0.000 0.927 363 K CB -0.715 31.833 32.500 0.081 0.000 0.712 363 K HN 0.382 nan 8.250 nan 0.000 0.441 364 Q N 0.291 120.033 119.800 -0.098 0.000 2.124 364 Q HA -0.108 4.201 4.340 -0.052 0.000 0.202 364 Q C 1.746 177.549 176.000 -0.329 0.000 0.977 364 Q CA 1.738 57.441 55.803 -0.167 0.000 0.850 364 Q CB 0.136 28.808 28.738 -0.110 0.000 0.901 364 Q HN 0.139 nan 8.270 nan 0.000 0.429 365 S N -0.321 115.058 115.700 -0.535 0.000 2.425 365 S HA 0.034 4.473 4.470 -0.052 0.000 0.225 365 S C -0.144 173.984 174.600 -0.787 0.000 1.024 365 S CA 0.359 58.070 58.200 -0.815 0.000 0.951 365 S CB 0.143 62.608 63.200 -1.225 0.000 0.796 365 S HN 0.272 nan 8.310 nan 0.000 0.498 366 F N 1.965 121.839 119.950 -0.125 0.000 2.310 366 F HA 0.429 4.925 4.527 -0.052 0.000 0.365 366 F C 1.175 176.852 175.800 -0.206 0.000 1.080 366 F CA -1.608 56.316 58.000 -0.127 0.000 1.187 366 F CB -0.215 38.750 39.000 -0.059 0.000 1.465 366 F HN 0.049 nan 8.300 nan 0.000 0.496 367 I N -1.567 118.887 120.570 -0.193 0.000 2.614 367 I HA -0.159 3.980 4.170 -0.052 0.000 0.258 367 I C 1.264 177.159 176.117 -0.369 0.000 1.189 367 I CA 1.515 62.626 61.300 -0.315 0.000 1.462 367 I CB -0.212 37.543 38.000 -0.409 0.000 1.092 367 I HN 0.452 nan 8.210 nan 0.000 0.442 368 H N 1.737 120.761 119.070 -0.077 0.000 2.551 368 H HA 0.472 4.997 4.556 -0.052 0.000 0.271 368 H C 0.920 176.114 175.328 -0.224 0.000 0.984 368 H CA 0.308 56.275 56.048 -0.135 0.000 1.164 368 H CB 0.085 29.758 29.762 -0.149 0.000 1.437 368 H HN 0.429 nan 8.280 nan 0.000 0.550 369 A N 1.956 124.664 122.820 -0.186 0.000 2.363 369 A HA 0.376 4.665 4.320 -0.052 0.000 0.270 369 A C 0.809 178.301 177.584 -0.154 0.000 1.121 369 A CA -0.351 51.492 52.037 -0.323 0.000 0.800 369 A CB 0.437 19.141 19.000 -0.493 0.000 1.052 369 A HN 0.340 nan 8.150 nan 0.000 0.493 370 S N 1.505 117.122 115.700 -0.138 0.000 2.669 370 S HA 0.238 4.677 4.470 -0.052 0.000 0.270 370 S C 0.306 174.893 174.600 -0.021 0.000 1.225 370 S CA -0.293 57.870 58.200 -0.062 0.000 0.991 370 S CB 0.757 63.924 63.200 -0.055 0.000 0.987 370 S HN 0.614 nan 8.310 nan 0.000 0.552 371 D N 1.258 121.661 120.400 0.005 0.000 2.123 371 D HA -0.085 4.525 4.640 -0.052 0.000 0.196 371 D C 2.230 178.555 176.300 0.041 0.000 0.992 371 D CA 1.823 55.843 54.000 0.034 0.000 0.833 371 D CB -0.862 39.957 40.800 0.032 0.000 0.954 371 D HN 0.706 nan 8.370 nan 0.000 0.455 372 A N 1.023 123.857 122.820 0.023 0.000 1.908 372 A HA -0.232 4.057 4.320 -0.052 0.000 0.218 372 A C 2.105 179.712 177.584 0.039 0.000 1.181 372 A CA 1.687 53.740 52.037 0.027 0.000 0.627 372 A CB -0.566 18.441 19.000 0.011 0.000 0.818 372 A HN 0.225 nan 8.150 nan 0.000 0.445 373 E N -0.538 119.675 120.200 0.022 0.000 2.106 373 E HA -0.113 4.206 4.350 -0.052 0.000 0.192 373 E C 1.833 178.510 176.600 0.130 0.000 0.984 373 E CA 0.905 57.339 56.400 0.056 0.000 0.806 373 E CB -0.149 29.521 29.700 -0.051 0.000 0.750 373 E HN 0.523 nan 8.360 nan 0.000 0.458 374 I N 1.796 122.431 120.570 0.108 0.000 2.394 374 I HA -0.211 3.928 4.170 -0.052 0.000 0.251 374 I C 1.574 177.783 176.117 0.154 0.000 1.136 374 I CA 1.282 62.683 61.300 0.168 0.000 1.425 374 I CB -0.896 37.213 38.000 0.182 0.000 1.079 374 I HN 0.069 nan 8.210 nan 0.000 0.425 375 D N 0.648 121.118 120.400 0.116 0.000 2.097 375 D HA -0.127 4.483 4.640 -0.052 0.000 0.197 375 D C 2.183 178.541 176.300 0.096 0.000 0.984 375 D CA 1.590 55.652 54.000 0.104 0.000 0.826 375 D CB -0.313 40.533 40.800 0.077 0.000 0.973 375 D HN 0.220 nan 8.370 nan 0.000 0.460 376 T N 1.161 115.765 114.554 0.083 0.000 2.788 376 T HA -0.136 4.183 4.350 -0.052 0.000 0.268 376 T C 1.930 176.674 174.700 0.073 0.000 1.044 376 T CA 0.532 62.672 62.100 0.066 0.000 1.139 376 T CB -0.270 68.632 68.868 0.057 0.000 0.867 376 T HN 0.033 nan 8.240 nan 0.000 0.454 377 L N 0.618 121.896 121.223 0.091 0.000 2.056 377 L HA 0.129 4.439 4.340 -0.052 0.000 0.207 377 L C 2.255 179.220 176.870 0.159 0.000 1.078 377 L CA 1.676 56.568 54.840 0.086 0.000 0.749 377 L CB -0.459 41.587 42.059 -0.022 0.000 0.901 377 L HN 0.221 nan 8.230 nan 0.000 0.433 378 M N -1.332 118.362 119.600 0.157 0.000 2.476 378 M HA -0.057 4.392 4.480 -0.052 0.000 0.262 378 M C 2.051 178.453 176.300 0.169 0.000 1.079 378 M CA 1.113 56.538 55.300 0.209 0.000 1.104 378 M CB -0.327 32.415 32.600 0.237 0.000 1.409 378 M HN 0.445 nan 8.290 nan 0.000 0.467 379 A N 0.182 123.073 122.820 0.118 0.000 1.903 379 A HA 0.180 4.469 4.320 -0.052 0.000 0.213 379 A C 2.316 179.925 177.584 0.042 0.000 1.185 379 A CA 1.286 53.369 52.037 0.078 0.000 0.628 379 A CB -0.613 18.421 19.000 0.057 0.000 0.830 379 A HN 0.422 nan 8.150 nan 0.000 0.446 380 A N -1.769 121.059 122.820 0.013 0.000 2.015 380 A HA 0.107 4.396 4.320 -0.052 0.000 0.219 380 A C 0.499 177.907 177.584 -0.293 0.000 1.163 380 A CA 0.770 52.723 52.037 -0.140 0.000 0.646 380 A CB -0.382 18.515 19.000 -0.172 0.000 0.806 380 A HN 0.497 nan 8.150 nan 0.000 0.448 381 Y N 0.576 120.918 120.300 0.070 0.000 2.863 381 Y HA 0.315 4.834 4.550 -0.051 0.000 0.348 381 Y C -2.396 173.577 175.900 0.122 0.000 1.028 381 Y CA -2.976 55.186 58.100 0.103 0.000 1.213 381 Y CB 0.902 39.416 38.460 0.090 0.000 1.120 381 Y HN 0.177 nan 8.280 nan 0.000 0.598 382 P HA -0.059 nan 4.420 nan 0.000 0.272 382 P C 0.569 177.976 177.300 0.178 0.000 1.240 382 P CA -0.069 63.130 63.100 0.165 0.000 0.791 382 P CB 1.369 33.138 31.700 0.114 0.000 0.978 383 Q N 0.913 120.804 119.800 0.151 0.000 2.167 383 Q HA -0.153 4.156 4.340 -0.052 0.000 0.202 383 Q C 0.044 176.119 176.000 0.126 0.000 0.970 383 Q CA 1.087 56.973 55.803 0.138 0.000 0.855 383 Q CB -0.939 27.869 28.738 0.116 0.000 0.911 383 Q HN 0.473 nan 8.270 nan 0.000 0.438 384 D N 1.357 121.827 120.400 0.116 0.000 2.854 384 D HA -0.172 4.437 4.640 -0.052 0.000 0.243 384 D C 1.528 177.899 176.300 0.120 0.000 1.243 384 D CA 0.246 54.311 54.000 0.107 0.000 0.883 384 D CB -0.257 40.602 40.800 0.098 0.000 1.145 384 D HN 0.454 nan 8.370 nan 0.000 0.555 385 I N 1.347 121.986 120.570 0.115 0.000 2.657 385 I HA -0.240 3.899 4.170 -0.052 0.000 0.261 385 I C 1.535 177.729 176.117 0.128 0.000 1.212 385 I CA 1.476 62.850 61.300 0.124 0.000 1.453 385 I CB -0.738 37.338 38.000 0.126 0.000 1.092 385 I HN 0.369 nan 8.210 nan 0.000 0.452 386 T N -2.223 112.403 114.554 0.122 0.000 3.043 386 T HA 0.017 4.336 4.350 -0.052 0.000 0.263 386 T C 1.801 176.588 174.700 0.145 0.000 1.094 386 T CA 0.406 62.577 62.100 0.119 0.000 1.127 386 T CB -0.146 68.779 68.868 0.095 0.000 0.905 386 T HN 0.422 nan 8.240 nan 0.000 0.490 387 Q N 1.218 121.113 119.800 0.158 0.000 2.245 387 Q HA 0.236 4.545 4.340 -0.052 0.000 0.201 387 Q C 1.557 177.746 176.000 0.316 0.000 0.955 387 Q CA 0.717 56.643 55.803 0.206 0.000 0.870 387 Q CB -0.409 28.433 28.738 0.173 0.000 0.945 387 Q HN 0.671 nan 8.270 nan 0.000 0.461 388 G N 0.438 109.372 108.800 0.223 0.000 2.535 388 G HA2 0.229 4.158 3.960 -0.052 0.000 0.282 388 G HA3 0.229 4.158 3.960 -0.052 0.000 0.282 388 G C -0.706 174.106 174.900 -0.146 0.000 1.350 388 G CA -0.346 44.831 45.100 0.128 0.000 1.039 388 G HN 0.114 nan 8.290 nan 0.000 0.509 389 S N -0.033 115.341 115.700 -0.544 0.000 2.489 389 S HA 0.568 5.007 4.470 -0.052 0.000 0.291 389 S C -2.553 171.808 174.600 -0.398 0.000 1.151 389 S CA -1.368 56.314 58.200 -0.862 0.000 1.082 389 S CB 1.421 63.961 63.200 -1.100 0.000 1.019 389 S HN 0.220 nan 8.310 nan 0.000 0.492 390 P HA 0.079 nan 4.420 nan 0.000 0.262 390 P C -0.763 176.484 177.300 -0.088 0.000 1.199 390 P CA 0.060 63.083 63.100 -0.128 0.000 0.763 390 P CB -0.133 31.601 31.700 0.056 0.000 0.790 391 F N 2.763 122.747 119.950 0.057 0.000 2.563 391 F HA -0.010 4.488 4.527 -0.048 0.000 0.363 391 F C 1.492 177.302 175.800 0.018 0.000 1.123 391 F CA 0.746 58.768 58.000 0.038 0.000 1.307 391 F CB -0.354 38.656 39.000 0.017 0.000 1.115 391 F HN 0.470 nan 8.300 nan 0.000 0.592 392 D N 0.520 121.061 120.400 0.234 0.000 2.746 392 D HA -0.170 4.439 4.640 -0.052 0.000 0.236 392 D C 0.816 177.131 176.300 0.024 0.000 1.129 392 D CA 1.192 55.251 54.000 0.097 0.000 0.691 392 D CB -1.422 39.415 40.800 0.062 0.000 1.077 392 D HN 0.761 nan 8.370 nan 0.000 0.432 393 T N -3.768 110.803 114.554 0.028 0.000 3.084 393 T HA 0.474 4.793 4.350 -0.052 0.000 0.270 393 T C 1.362 176.005 174.700 -0.095 0.000 1.008 393 T CA 0.743 62.803 62.100 -0.066 0.000 0.900 393 T CB 1.220 70.111 68.868 0.038 0.000 1.084 393 T HN 0.625 nan 8.240 nan 0.000 0.538 394 G N 3.595 112.388 108.800 -0.013 0.000 2.629 394 G HA2 -0.382 3.547 3.960 -0.052 0.000 0.313 394 G HA3 -0.382 3.547 3.960 -0.052 0.000 0.313 394 G C 0.777 175.758 174.900 0.134 0.000 1.217 394 G CA 0.665 45.784 45.100 0.033 0.000 0.994 394 G HN 1.177 nan 8.290 nan 0.000 0.549 395 I N -1.719 118.985 120.570 0.223 0.000 3.812 395 I HA 0.541 4.680 4.170 -0.052 0.000 0.320 395 I C 0.452 176.800 176.117 0.385 0.000 1.276 395 I CA -0.471 60.989 61.300 0.267 0.000 1.164 395 I CB -0.168 37.964 38.000 0.220 0.000 1.009 395 I HN 0.067 nan 8.210 nan 0.000 0.431 396 F N 2.602 122.591 119.950 0.065 0.000 2.378 396 F HA 0.379 4.874 4.527 -0.053 0.000 0.319 396 F C 1.328 177.180 175.800 0.086 0.000 1.155 396 F CA -0.931 57.107 58.000 0.064 0.000 1.157 396 F CB 0.019 39.056 39.000 0.061 0.000 1.252 396 F HN 0.190 nan 8.300 nan 0.000 0.550 397 N N -1.149 117.700 118.700 0.248 0.000 2.878 397 N HA -0.197 4.513 4.740 -0.052 0.000 0.247 397 N C -0.301 175.343 175.510 0.224 0.000 1.021 397 N CA 0.821 53.998 53.050 0.213 0.000 0.873 397 N CB -1.438 37.216 38.487 0.279 0.000 1.128 397 N HN 0.562 nan 8.380 nan 0.000 0.571 398 A N 0.778 123.697 122.820 0.165 0.000 3.004 398 A HA 0.427 4.716 4.320 -0.052 0.000 0.286 398 A C 1.617 179.246 177.584 0.075 0.000 1.632 398 A CA -0.431 51.704 52.037 0.164 0.000 1.339 398 A CB -0.684 18.397 19.000 0.134 0.000 1.136 398 A HN 0.324 nan 8.150 nan 0.000 0.577 399 I N 0.783 121.359 120.570 0.010 0.000 2.264 399 I HA -0.130 4.009 4.170 -0.052 0.000 0.248 399 I C 1.554 177.651 176.117 -0.033 0.000 1.111 399 I CA 1.679 62.914 61.300 -0.107 0.000 1.382 399 I CB -0.303 37.492 38.000 -0.342 0.000 1.060 399 I HN 0.677 nan 8.210 nan 0.000 0.418 400 T N -4.144 110.439 114.554 0.049 0.000 2.841 400 T HA 0.362 4.681 4.350 -0.052 0.000 0.296 400 T C -2.410 172.357 174.700 0.112 0.000 1.166 400 T CA -1.516 60.623 62.100 0.065 0.000 1.007 400 T CB 1.742 70.647 68.868 0.061 0.000 1.253 400 T HN -0.319 nan 8.240 nan 0.000 0.511 401 P HA 0.076 nan 4.420 nan 0.000 0.226 401 P C 1.061 178.426 177.300 0.109 0.000 1.153 401 P CA 0.687 63.843 63.100 0.093 0.000 0.777 401 P CB 0.180 31.922 31.700 0.070 0.000 0.794 402 Q N -2.928 116.940 119.800 0.112 0.000 2.316 402 Q HA 0.132 4.441 4.340 -0.052 0.000 0.235 402 Q C 1.593 177.662 176.000 0.116 0.000 0.863 402 Q CA -0.033 55.831 55.803 0.102 0.000 0.939 402 Q CB -0.679 28.090 28.738 0.051 0.000 1.108 402 Q HN 0.254 nan 8.270 nan 0.000 0.522 403 F N 3.173 123.136 119.950 0.021 0.000 2.063 403 F HA -0.277 4.221 4.527 -0.048 0.000 0.298 403 F C 1.797 177.622 175.800 0.040 0.000 1.109 403 F CA 1.913 59.924 58.000 0.019 0.000 1.212 403 F CB 0.056 39.062 39.000 0.009 0.000 0.973 403 F HN -0.087 nan 8.300 nan 0.000 0.480 404 K N -0.206 120.043 120.400 -0.252 0.000 2.147 404 K HA -0.186 4.103 4.320 -0.052 0.000 0.205 404 K C 2.367 178.857 176.600 -0.184 0.000 1.049 404 K CA 1.337 57.416 56.287 -0.347 0.000 0.936 404 K CB -0.312 32.148 32.500 -0.066 0.000 0.722 404 K HN 0.324 nan 8.250 nan 0.000 0.446 405 R N 1.414 121.903 120.500 -0.019 0.000 2.066 405 R HA -0.071 4.238 4.340 -0.052 0.000 0.232 405 R C 2.162 178.526 176.300 0.106 0.000 1.131 405 R CA 1.255 57.420 56.100 0.108 0.000 0.955 405 R CB -0.208 30.198 30.300 0.177 0.000 0.851 405 R HN 0.118 nan 8.270 nan 0.000 0.432 406 I N 0.793 121.413 120.570 0.085 0.000 2.286 406 I HA -0.235 3.904 4.170 -0.052 0.000 0.248 406 I C 2.251 178.404 176.117 0.060 0.000 1.115 406 I CA 1.186 62.587 61.300 0.168 0.000 1.392 406 I CB -0.158 37.893 38.000 0.085 0.000 1.065 406 I HN 0.184 nan 8.210 nan 0.000 0.418 407 S N 0.785 116.393 115.700 -0.153 0.000 2.368 407 S HA -0.154 4.286 4.470 -0.052 0.000 0.225 407 S C 2.278 176.817 174.600 -0.101 0.000 1.030 407 S CA 1.298 59.386 58.200 -0.187 0.000 0.999 407 S CB -0.348 62.540 63.200 -0.519 0.000 0.844 407 S HN 0.545 nan 8.310 nan 0.000 0.459 408 A N 1.349 124.100 122.820 -0.116 0.000 1.858 408 A HA -0.060 4.229 4.320 -0.052 0.000 0.216 408 A C 2.364 179.889 177.584 -0.097 0.000 1.190 408 A CA 1.675 53.730 52.037 0.029 0.000 0.617 408 A CB -1.035 18.123 19.000 0.265 0.000 0.827 408 A HN 0.334 nan 8.150 nan 0.000 0.443 409 V N 0.417 120.125 119.914 -0.343 0.000 2.255 409 V HA -0.287 3.802 4.120 -0.052 0.000 0.247 409 V C 2.600 178.559 176.094 -0.224 0.000 1.051 409 V CA 2.062 64.001 62.300 -0.602 0.000 1.018 409 V CB -0.936 30.582 31.823 -0.509 0.000 0.641 409 V HN 0.564 nan 8.190 nan 0.000 0.445 410 L N 0.469 121.690 121.223 -0.003 0.000 2.017 410 L HA -0.104 4.205 4.340 -0.052 0.000 0.208 410 L C 2.689 179.629 176.870 0.116 0.000 1.073 410 L CA 1.916 56.807 54.840 0.085 0.000 0.745 410 L CB -1.333 40.836 42.059 0.184 0.000 0.894 410 L HN 0.494 nan 8.230 nan 0.000 0.432 411 G N -0.661 108.260 108.800 0.201 0.000 2.432 411 G HA2 -0.230 3.699 3.960 -0.052 0.000 0.219 411 G HA3 -0.230 3.699 3.960 -0.052 0.000 0.219 411 G C 1.136 176.206 174.900 0.284 0.000 1.135 411 G CA 0.738 46.052 45.100 0.357 0.000 0.767 411 G HN 0.284 nan 8.290 nan 0.000 0.550 412 D N -0.179 120.287 120.400 0.109 0.000 2.120 412 D HA -0.036 4.573 4.640 -0.052 0.000 0.202 412 D C 2.383 178.699 176.300 0.026 0.000 0.972 412 D CA 0.309 54.313 54.000 0.007 0.000 0.837 412 D CB -0.296 40.481 40.800 -0.039 0.000 0.989 412 D HN 0.201 nan 8.370 nan 0.000 0.469 413 L N 0.764 121.954 121.223 -0.056 0.000 2.046 413 L HA -0.024 4.285 4.340 -0.052 0.000 0.208 413 L C 1.925 178.741 176.870 -0.090 0.000 1.077 413 L CA 1.911 56.689 54.840 -0.103 0.000 0.747 413 L CB -0.747 41.192 42.059 -0.201 0.000 0.896 413 L HN -0.023 nan 8.230 nan 0.000 0.432 414 A N -2.168 120.536 122.820 -0.194 0.000 1.935 414 A HA 0.071 4.360 4.320 -0.052 0.000 0.214 414 A C 1.642 178.817 177.584 -0.682 0.000 1.178 414 A CA 1.556 53.264 52.037 -0.548 0.000 0.640 414 A CB -0.411 18.022 19.000 -0.946 0.000 0.825 414 A HN 0.490 nan 8.150 nan 0.000 0.447 415 F N -1.672 118.298 119.950 0.034 0.000 2.347 415 F HA 0.306 4.802 4.527 -0.051 0.000 0.266 415 F C 1.886 177.741 175.800 0.092 0.000 0.884 415 F CA -0.104 57.932 58.000 0.060 0.000 1.123 415 F CB -0.253 38.802 39.000 0.092 0.000 1.098 415 F HN -0.035 nan 8.300 nan 0.000 0.803 416 I N 0.597 121.365 120.570 0.330 0.000 2.142 416 I HA -0.252 3.887 4.170 -0.052 0.000 0.240 416 I C 2.263 178.539 176.117 0.266 0.000 1.078 416 I CA 1.524 62.968 61.300 0.240 0.000 1.343 416 I CB -0.498 37.625 38.000 0.204 0.000 1.046 416 I HN 0.216 nan 8.210 nan 0.000 0.405 417 H N 0.438 119.672 119.070 0.273 0.000 2.535 417 H HA 0.213 4.739 4.556 -0.050 0.000 0.273 417 H C 2.207 177.735 175.328 0.333 0.000 0.983 417 H CA 0.769 57.013 56.048 0.327 0.000 1.238 417 H CB -0.143 29.805 29.762 0.310 0.000 1.412 417 H HN 0.310 nan 8.280 nan 0.000 0.562 418 A N 1.013 124.041 122.820 0.347 0.000 1.930 418 A HA -0.147 4.142 4.320 -0.052 0.000 0.217 418 A C 2.486 180.238 177.584 0.279 0.000 1.175 418 A CA 1.322 53.525 52.037 0.277 0.000 0.627 418 A CB -0.340 18.740 19.000 0.133 0.000 0.815 418 A HN 0.311 nan 8.150 nan 0.000 0.443 419 R N -0.382 120.264 120.500 0.242 0.000 2.073 419 R HA -0.138 4.171 4.340 -0.052 0.000 0.234 419 R C 2.413 178.858 176.300 0.242 0.000 1.134 419 R CA 1.661 57.876 56.100 0.192 0.000 0.952 419 R CB -0.326 30.046 30.300 0.120 0.000 0.850 419 R HN 0.522 nan 8.270 nan 0.000 0.433 420 R N -0.693 119.983 120.500 0.294 0.000 2.081 420 R HA -0.217 4.092 4.340 -0.052 0.000 0.235 420 R C 2.174 178.685 176.300 0.353 0.000 1.131 420 R CA 1.856 58.102 56.100 0.244 0.000 0.960 420 R CB -0.520 29.910 30.300 0.216 0.000 0.856 420 R HN 0.325 nan 8.270 nan 0.000 0.436 421 Y N 0.256 120.835 120.300 0.464 0.000 2.165 421 Y HA -0.287 4.232 4.550 -0.051 0.000 0.286 421 Y C 1.891 178.027 175.900 0.394 0.000 1.155 421 Y CA 2.042 60.434 58.100 0.488 0.000 1.164 421 Y CB -0.533 38.167 38.460 0.401 0.000 0.978 421 Y HN 0.147 nan 8.280 nan 0.000 0.513 422 F N 0.160 120.322 119.950 0.354 0.000 2.102 422 F HA -0.243 4.254 4.527 -0.050 0.000 0.298 422 F C 1.884 177.746 175.800 0.104 0.000 1.105 422 F CA 1.867 59.976 58.000 0.183 0.000 1.239 422 F CB -0.694 38.306 39.000 -0.000 0.000 0.991 422 F HN 0.020 nan 8.300 nan 0.000 0.474 423 L N 0.254 121.430 121.223 -0.078 0.000 2.191 423 L HA -0.221 4.088 4.340 -0.052 0.000 0.212 423 L C 1.901 178.691 176.870 -0.134 0.000 1.103 423 L CA 1.011 55.707 54.840 -0.240 0.000 0.769 423 L CB -0.782 40.967 42.059 -0.516 0.000 0.908 423 L HN 0.177 nan 8.230 nan 0.000 0.438 424 N N -1.344 117.287 118.700 -0.115 0.000 2.457 424 N HA -0.087 4.622 4.740 -0.052 0.000 0.180 424 N C 1.551 176.776 175.510 -0.475 0.000 1.050 424 N CA 0.904 53.803 53.050 -0.251 0.000 0.906 424 N CB 0.039 38.327 38.487 -0.332 0.000 0.968 424 N HN 0.471 nan 8.380 nan 0.000 0.445 425 H N -2.128 116.832 119.070 -0.183 0.000 2.855 425 H HA 0.102 4.627 4.556 -0.052 0.000 0.259 425 H C -0.240 175.026 175.328 -0.104 0.000 0.972 425 H CA -0.412 55.562 56.048 -0.124 0.000 1.213 425 H CB 0.361 30.069 29.762 -0.090 0.000 1.451 425 H HN 0.054 nan 8.280 nan 0.000 0.484 426 F N 3.800 123.493 119.950 -0.428 0.000 2.472 426 F HA 0.102 4.599 4.527 -0.050 0.000 0.364 426 F C 0.680 176.242 175.800 -0.396 0.000 1.090 426 F CA -0.065 57.513 58.000 -0.703 0.000 1.188 426 F CB 0.737 38.886 39.000 -1.418 0.000 1.105 426 F HN -0.089 nan 8.300 nan 0.000 0.536 427 Q N 4.667 124.022 119.800 -0.741 0.000 2.135 427 Q HA 0.199 4.508 4.340 -0.052 0.000 0.222 427 Q C 1.562 177.184 176.000 -0.631 0.000 0.808 427 Q CA 0.416 55.926 55.803 -0.489 0.000 1.049 427 Q CB 1.063 29.710 28.738 -0.153 0.000 1.168 427 Q HN 0.970 nan 8.270 nan 0.000 0.483 428 G N 0.264 108.172 108.800 -1.485 0.000 2.572 428 G HA2 0.258 4.187 3.960 -0.052 0.000 0.216 428 G HA3 0.258 4.187 3.960 -0.052 0.000 0.216 428 G C 0.603 175.283 174.900 -0.366 0.000 1.133 428 G CA 0.707 45.331 45.100 -0.794 0.000 0.791 428 G HN 0.407 nan 8.290 nan 0.000 0.538 429 G N -1.731 106.857 108.800 -0.353 0.000 2.430 429 G HA2 0.410 4.339 3.960 -0.052 0.000 0.300 429 G HA3 0.410 4.339 3.960 -0.052 0.000 0.300 429 G C -0.926 174.022 174.900 0.080 0.000 1.330 429 G CA -0.421 44.692 45.100 0.022 0.000 0.813 429 G HN 0.095 nan 8.290 nan 0.000 0.487 430 T N 1.271 115.886 114.554 0.103 0.000 2.928 430 T HA 0.384 4.704 4.350 -0.052 0.000 0.305 430 T C 0.101 174.815 174.700 0.023 0.000 1.035 430 T CA 0.403 62.512 62.100 0.014 0.000 1.145 430 T CB 0.470 69.348 68.868 0.017 0.000 0.963 430 T HN 0.446 nan 8.240 nan 0.000 0.545 431 K N 1.949 122.265 120.400 -0.140 0.000 2.270 431 K HA 0.553 4.842 4.320 -0.052 0.000 0.255 431 K C -1.394 174.987 176.600 -0.365 0.000 0.936 431 K CA -0.683 55.542 56.287 -0.102 0.000 0.809 431 K CB 1.638 34.154 32.500 0.026 0.000 1.131 431 K HN 0.520 nan 8.250 nan 0.000 0.427 432 Y N -0.215 120.021 120.300 -0.107 0.000 2.477 432 Y HA 0.435 4.954 4.550 -0.052 0.000 0.347 432 Y C -0.058 175.879 175.900 0.060 0.000 0.981 432 Y CA -0.688 57.295 58.100 -0.195 0.000 1.033 432 Y CB 2.656 40.565 38.460 -0.920 0.000 1.245 432 Y HN 0.483 nan 8.280 nan 0.000 0.455 433 S N 3.105 119.170 115.700 0.608 0.000 2.569 433 S HA 0.841 5.280 4.470 -0.052 0.000 0.280 433 S C -1.579 173.470 174.600 0.748 0.000 1.111 433 S CA -0.587 57.906 58.200 0.489 0.000 0.887 433 S CB 0.651 63.946 63.200 0.158 0.000 1.095 433 S HN 0.498 nan 8.310 nan 0.000 0.476 434 F N 2.136 122.351 119.950 0.443 0.000 2.613 434 F HA 0.916 5.411 4.527 -0.053 0.000 0.314 434 F C -1.633 174.260 175.800 0.155 0.000 1.075 434 F CA -1.315 56.804 58.000 0.198 0.000 0.945 434 F CB 1.204 40.275 39.000 0.117 0.000 1.310 434 F HN 0.446 nan 8.300 nan 0.000 0.467 435 L N 2.328 123.716 121.223 0.274 0.000 2.441 435 L HA 0.613 4.922 4.340 -0.052 0.000 0.270 435 L C -0.911 176.056 176.870 0.162 0.000 0.973 435 L CA -0.222 54.729 54.840 0.184 0.000 0.842 435 L CB 1.744 43.864 42.059 0.101 0.000 1.239 435 L HN 0.904 nan 8.230 nan 0.000 0.406 436 S N 4.021 119.865 115.700 0.240 0.000 2.508 436 S HA 0.571 5.010 4.470 -0.052 0.000 0.284 436 S C 0.140 174.795 174.600 0.091 0.000 1.192 436 S CA -0.445 57.846 58.200 0.151 0.000 1.070 436 S CB 0.626 63.977 63.200 0.252 0.000 1.004 436 S HN 0.725 nan 8.310 nan 0.000 0.493 437 K N 3.586 124.016 120.400 0.051 0.000 2.706 437 K HA 0.130 4.419 4.320 -0.052 0.000 0.203 437 K C 1.155 177.776 176.600 0.035 0.000 1.102 437 K CA -0.209 56.114 56.287 0.060 0.000 1.058 437 K CB 0.393 32.941 32.500 0.080 0.000 0.779 437 K HN 0.700 nan 8.250 nan 0.000 0.483 438 Q N 0.985 120.784 119.800 -0.002 0.000 2.248 438 Q HA -0.075 4.234 4.340 -0.052 0.000 0.208 438 Q C 0.906 176.875 176.000 -0.052 0.000 0.984 438 Q CA 1.265 57.021 55.803 -0.078 0.000 0.875 438 Q CB 0.148 28.778 28.738 -0.181 0.000 0.910 438 Q HN 0.367 nan 8.270 nan 0.000 0.433 439 L N 0.709 121.943 121.223 0.018 0.000 2.965 439 L HA 0.300 4.609 4.340 -0.052 0.000 0.254 439 L C -0.068 176.853 176.870 0.085 0.000 1.220 439 L CA -0.634 54.246 54.840 0.067 0.000 1.023 439 L CB 0.764 42.899 42.059 0.127 0.000 1.355 439 L HN -0.076 nan 8.230 nan 0.000 0.545 440 S N 0.951 116.689 115.700 0.063 0.000 2.558 440 S HA 0.269 4.708 4.470 -0.052 0.000 0.293 440 S C 1.322 175.961 174.600 0.065 0.000 1.292 440 S CA 0.892 59.132 58.200 0.066 0.000 1.063 440 S CB 0.911 64.137 63.200 0.044 0.000 0.831 440 S HN 0.717 nan 8.310 nan 0.000 0.499 441 G N 1.153 110.000 108.800 0.079 0.000 2.254 441 G HA2 -0.221 3.709 3.960 -0.052 0.000 0.225 441 G HA3 -0.221 3.709 3.960 -0.052 0.000 0.225 441 G C -0.061 174.911 174.900 0.120 0.000 1.003 441 G CA -0.170 44.981 45.100 0.086 0.000 0.622 441 G HN 0.689 nan 8.290 nan 0.000 0.507 442 L N 3.701 125.005 121.223 0.135 0.000 2.597 442 L HA 0.510 4.819 4.340 -0.052 0.000 0.271 442 L C -1.658 175.302 176.870 0.150 0.000 1.157 442 L CA -1.741 53.191 54.840 0.154 0.000 0.928 442 L CB -0.034 42.151 42.059 0.210 0.000 1.216 442 L HN 0.008 nan 8.230 nan 0.000 0.481 443 P HA 0.122 nan 4.420 nan 0.000 0.265 443 P C 0.951 178.313 177.300 0.102 0.000 1.187 443 P CA 0.206 63.378 63.100 0.121 0.000 0.766 443 P CB 0.403 32.151 31.700 0.079 0.000 0.820 444 I N -1.579 119.064 120.570 0.122 0.000 4.270 444 I HA -0.425 3.714 4.170 -0.052 0.000 0.084 444 I C 1.554 177.790 176.117 0.200 0.000 0.554 444 I CA 1.730 63.108 61.300 0.129 0.000 1.128 444 I CB -1.229 36.768 38.000 -0.005 0.000 1.004 444 I HN 0.392 nan 8.210 nan 0.000 0.177 445 M N 0.312 120.002 119.600 0.150 0.000 2.325 445 M HA 0.235 4.684 4.480 -0.052 0.000 0.265 445 M C 1.698 178.146 176.300 0.246 0.000 1.094 445 M CA 1.849 57.260 55.300 0.184 0.000 1.161 445 M CB -0.926 31.746 32.600 0.119 0.000 1.358 445 M HN 0.704 nan 8.290 nan 0.000 0.446 446 G N 0.991 109.931 108.800 0.234 0.000 2.539 446 G HA2 -0.242 3.687 3.960 -0.052 0.000 0.256 446 G HA3 -0.242 3.687 3.960 -0.052 0.000 0.256 446 G C -0.125 174.922 174.900 0.246 0.000 1.233 446 G CA 0.147 45.367 45.100 0.201 0.000 0.936 446 G HN 0.333 nan 8.290 nan 0.000 0.571 447 T N 2.539 117.189 114.554 0.161 0.000 3.688 447 T HA 0.478 4.797 4.350 -0.052 0.000 0.307 447 T C 0.525 175.261 174.700 0.060 0.000 1.382 447 T CA 0.626 62.773 62.100 0.078 0.000 1.136 447 T CB -1.040 67.874 68.868 0.077 0.000 1.207 447 T HN 0.790 nan 8.240 nan 0.000 0.854 448 F N 0.626 120.638 119.950 0.103 0.000 2.539 448 F HA 0.355 4.867 4.527 -0.024 0.000 0.340 448 F C 0.759 176.601 175.800 0.070 0.000 1.185 448 F CA -1.389 56.657 58.000 0.077 0.000 1.333 448 F CB 0.129 39.160 39.000 0.051 0.000 1.152 448 F HN 0.355 nan 8.300 nan 0.000 0.602 449 H N 2.442 121.624 119.070 0.186 0.000 3.070 449 H HA 0.345 4.868 4.556 -0.055 0.000 0.313 449 H C 0.729 176.136 175.328 0.132 0.000 0.997 449 H CA 0.589 56.666 56.048 0.047 0.000 1.438 449 H CB 0.272 30.041 29.762 0.011 0.000 1.455 449 H HN 1.104 nan 8.280 nan 0.000 0.575 450 A N 3.422 125.965 122.820 -0.462 0.000 3.384 450 A HA -0.391 3.898 4.320 -0.052 0.000 0.260 450 A C 1.976 179.459 177.584 -0.169 0.000 1.168 450 A CA 1.503 53.381 52.037 -0.265 0.000 1.253 450 A CB -2.787 16.150 19.000 -0.104 0.000 1.122 450 A HN 0.959 nan 8.150 nan 0.000 0.934 451 N N 1.474 119.928 118.700 -0.410 0.000 2.364 451 N HA -0.159 4.550 4.740 -0.052 0.000 0.183 451 N C 1.101 176.436 175.510 -0.292 0.000 1.022 451 N CA 1.711 54.432 53.050 -0.549 0.000 0.883 451 N CB -0.542 37.310 38.487 -1.058 0.000 0.965 451 N HN 0.733 nan 8.380 nan 0.000 0.438 452 D N 0.765 121.035 120.400 -0.217 0.000 2.265 452 D HA -0.171 4.438 4.640 -0.052 0.000 0.208 452 D C 1.675 177.780 176.300 -0.326 0.000 0.977 452 D CA 0.602 54.385 54.000 -0.363 0.000 0.871 452 D CB -0.214 40.124 40.800 -0.770 0.000 0.925 452 D HN 0.323 nan 8.370 nan 0.000 0.485 453 I N 1.072 121.541 120.570 -0.168 0.000 2.286 453 I HA -0.188 3.951 4.170 -0.052 0.000 0.248 453 I C 2.627 178.733 176.117 -0.019 0.000 1.115 453 I CA 0.440 61.738 61.300 -0.003 0.000 1.392 453 I CB -0.910 37.208 38.000 0.196 0.000 1.065 453 I HN -0.022 nan 8.210 nan 0.000 0.418 454 V N -0.177 119.583 119.914 -0.257 0.000 2.295 454 V HA -0.258 3.831 4.120 -0.052 0.000 0.246 454 V C 2.192 178.006 176.094 -0.466 0.000 1.049 454 V CA 1.862 63.888 62.300 -0.457 0.000 1.024 454 V CB -0.873 30.336 31.823 -1.023 0.000 0.648 454 V HN 0.435 nan 8.190 nan 0.000 0.447 455 W N -0.434 120.918 121.300 0.087 0.000 2.678 455 W HA 0.013 4.646 4.660 -0.045 0.000 0.256 455 W C 2.469 179.069 176.519 0.136 0.000 1.280 455 W CA 0.597 58.020 57.345 0.129 0.000 1.345 455 W CB -0.053 29.540 29.460 0.222 0.000 1.118 455 W HN 0.211 nan 8.180 nan 0.000 0.629 456 Q N 0.056 119.959 119.800 0.173 0.000 2.297 456 Q HA -0.087 4.222 4.340 -0.052 0.000 0.203 456 Q C 0.878 176.887 176.000 0.015 0.000 0.931 456 Q CA 1.210 57.088 55.803 0.125 0.000 0.885 456 Q CB 0.262 29.036 28.738 0.061 0.000 0.991 456 Q HN 0.125 nan 8.270 nan 0.000 0.498 457 D N -1.595 118.774 120.400 -0.052 0.000 2.489 457 D HA 0.054 4.663 4.640 -0.052 0.000 0.231 457 D C 0.461 176.515 176.300 -0.409 0.000 1.114 457 D CA 0.266 54.113 54.000 -0.255 0.000 0.842 457 D CB 0.373 40.936 40.800 -0.396 0.000 1.133 457 D HN 0.227 nan 8.370 nan 0.000 0.506 458 Y N 0.191 120.433 120.300 -0.096 0.000 2.594 458 Y HA 0.371 4.900 4.550 -0.036 0.000 0.283 458 Y C 0.961 176.826 175.900 -0.059 0.000 1.140 458 Y CA 0.155 58.193 58.100 -0.104 0.000 1.261 458 Y CB 1.086 39.447 38.460 -0.164 0.000 1.358 458 Y HN -0.275 nan 8.280 nan 0.000 0.513 459 L N 0.140 121.434 121.223 0.118 0.000 2.327 459 L HA 0.485 4.794 4.340 -0.052 0.000 0.258 459 L C -1.208 175.838 176.870 0.293 0.000 1.024 459 L CA -1.002 53.941 54.840 0.172 0.000 0.825 459 L CB 2.557 44.726 42.059 0.183 0.000 1.386 459 L HN -0.161 nan 8.230 nan 0.000 0.417 460 L N 0.722 122.104 121.223 0.264 0.000 2.307 460 L HA 0.785 5.094 4.340 -0.052 0.000 0.282 460 L C 0.320 177.339 176.870 0.249 0.000 1.051 460 L CA -0.118 54.857 54.840 0.224 0.000 0.804 460 L CB 1.476 43.599 42.059 0.106 0.000 1.197 460 L HN 0.770 nan 8.230 nan 0.000 0.431 461 G N -0.164 108.714 108.800 0.130 0.000 2.788 461 G HA2 0.321 4.250 3.960 -0.052 0.000 0.293 461 G HA3 0.321 4.250 3.960 -0.052 0.000 0.293 461 G C 0.416 175.161 174.900 -0.258 0.000 1.392 461 G CA 0.250 45.221 45.100 -0.216 0.000 0.810 461 G HN 0.551 nan 8.290 nan 0.000 0.508 462 S N -1.147 114.330 115.700 -0.373 0.000 2.399 462 S HA -0.026 4.413 4.470 -0.052 0.000 0.231 462 S C 2.285 176.672 174.600 -0.354 0.000 1.022 462 S CA 1.857 59.875 58.200 -0.303 0.000 0.983 462 S CB -0.442 62.591 63.200 -0.278 0.000 0.803 462 S HN 1.230 nan 8.310 nan 0.000 0.480 463 G N 1.041 109.578 108.800 -0.439 0.000 2.534 463 G HA2 -0.014 3.915 3.960 -0.052 0.000 0.217 463 G HA3 -0.014 3.915 3.960 -0.052 0.000 0.217 463 G C 1.407 175.934 174.900 -0.621 0.000 1.128 463 G CA 0.612 45.366 45.100 -0.576 0.000 0.784 463 G HN 0.575 nan 8.290 nan 0.000 0.542 464 S N 0.374 115.947 115.700 -0.212 0.000 2.440 464 S HA -0.149 4.290 4.470 -0.052 0.000 0.238 464 S C 2.549 177.019 174.600 -0.217 0.000 1.010 464 S CA 1.319 59.470 58.200 -0.082 0.000 0.972 464 S CB -0.196 63.037 63.200 0.054 0.000 0.774 464 S HN 0.523 nan 8.310 nan 0.000 0.501 465 V N -0.856 118.887 119.914 -0.284 0.000 2.970 465 V HA 0.018 4.108 4.120 -0.052 0.000 0.260 465 V C 1.687 177.572 176.094 -0.349 0.000 1.100 465 V CA 0.881 63.032 62.300 -0.249 0.000 1.122 465 V CB -0.690 31.011 31.823 -0.203 0.000 0.721 465 V HN 0.314 nan 8.190 nan 0.000 0.483 466 I N -0.316 119.892 120.570 -0.603 0.000 2.364 466 I HA 0.032 4.171 4.170 -0.052 0.000 0.241 466 I C 2.665 178.084 176.117 -1.163 0.000 1.082 466 I CA 1.311 62.123 61.300 -0.813 0.000 1.401 466 I CB -1.364 35.953 38.000 -1.138 0.000 1.126 466 I HN 0.267 nan 8.210 nan 0.000 0.429 467 Y N 1.805 121.578 120.300 -0.879 0.000 2.315 467 Y HA -0.154 4.367 4.550 -0.050 0.000 0.288 467 Y C 2.304 177.923 175.900 -0.469 0.000 1.154 467 Y CA 0.707 58.300 58.100 -0.846 0.000 1.229 467 Y CB -1.014 37.293 38.460 -0.255 0.000 0.980 467 Y HN 0.328 nan 8.280 nan 0.000 0.540 468 N N -0.519 118.067 118.700 -0.190 0.000 2.660 468 N HA -0.021 4.688 4.740 -0.052 0.000 0.231 468 N C 1.405 176.883 175.510 -0.053 0.000 1.022 468 N CA 0.737 53.759 53.050 -0.046 0.000 1.178 468 N CB -0.913 37.570 38.487 -0.006 0.000 1.536 468 N HN 0.133 nan 8.380 nan 0.000 0.582 469 N N 1.966 120.620 118.700 -0.077 0.000 2.021 469 N HA -0.153 4.556 4.740 -0.052 0.000 0.198 469 N C 1.675 177.185 175.510 0.001 0.000 1.041 469 N CA 2.152 55.180 53.050 -0.038 0.000 0.862 469 N CB -0.521 37.932 38.487 -0.055 0.000 1.048 469 N HN 0.334 nan 8.380 nan 0.000 0.427 470 A N 0.176 122.975 122.820 -0.035 0.000 1.940 470 A HA -0.108 4.181 4.320 -0.052 0.000 0.219 470 A C 1.745 179.491 177.584 0.270 0.000 1.176 470 A CA 1.187 53.283 52.037 0.098 0.000 0.631 470 A CB -0.753 18.343 19.000 0.160 0.000 0.814 470 A HN 0.217 nan 8.150 nan 0.000 0.446 471 F N -0.274 119.702 119.950 0.042 0.000 2.206 471 F HA -0.001 4.494 4.527 -0.053 0.000 0.298 471 F C 2.154 177.966 175.800 0.021 0.000 1.090 471 F CA 0.157 58.178 58.000 0.035 0.000 1.323 471 F CB -0.959 38.037 39.000 -0.006 0.000 1.028 471 F HN 0.128 nan 8.300 nan 0.000 0.492 472 I N -0.232 120.449 120.570 0.184 0.000 2.315 472 I HA -0.229 3.910 4.170 -0.052 0.000 0.248 472 I C 2.554 178.719 176.117 0.080 0.000 1.117 472 I CA 1.073 62.424 61.300 0.086 0.000 1.404 472 I CB -0.602 37.432 38.000 0.057 0.000 1.071 472 I HN 0.018 nan 8.210 nan 0.000 0.419 473 A N 0.555 123.436 122.820 0.102 0.000 1.898 473 A HA -0.235 4.054 4.320 -0.052 0.000 0.216 473 A C 2.209 179.854 177.584 0.102 0.000 1.181 473 A CA 1.301 53.386 52.037 0.081 0.000 0.620 473 A CB -0.870 18.174 19.000 0.074 0.000 0.819 473 A HN 0.430 nan 8.150 nan 0.000 0.442 474 F N 1.064 120.996 119.950 -0.031 0.000 2.146 474 F HA -0.025 4.471 4.527 -0.052 0.000 0.298 474 F C 2.482 178.256 175.800 -0.043 0.000 1.096 474 F CA 0.971 58.931 58.000 -0.067 0.000 1.275 474 F CB -0.496 38.444 39.000 -0.100 0.000 1.008 474 F HN 0.237 nan 8.300 nan 0.000 0.480 475 A N -0.793 122.001 122.820 -0.043 0.000 1.933 475 A HA -0.143 4.146 4.320 -0.052 0.000 0.218 475 A C 2.177 179.682 177.584 -0.132 0.000 1.175 475 A CA 2.241 54.190 52.037 -0.148 0.000 0.628 475 A CB -1.289 17.665 19.000 -0.076 0.000 0.814 475 A HN 0.435 nan 8.150 nan 0.000 0.444 476 T N -0.501 114.012 114.554 -0.067 0.000 2.894 476 T HA -0.021 4.298 4.350 -0.052 0.000 0.258 476 T C 1.002 175.667 174.700 -0.058 0.000 1.043 476 T CA 1.330 63.402 62.100 -0.047 0.000 1.141 476 T CB -0.113 68.749 68.868 -0.010 0.000 0.873 476 T HN 0.482 nan 8.240 nan 0.000 0.449 477 D N 0.159 120.525 120.400 -0.057 0.000 2.474 477 D HA 0.291 4.900 4.640 -0.052 0.000 0.213 477 D C 0.795 177.056 176.300 -0.065 0.000 1.120 477 D CA 0.037 54.013 54.000 -0.041 0.000 0.836 477 D CB 0.705 41.506 40.800 0.001 0.000 1.019 477 D HN 0.213 nan 8.370 nan 0.000 0.507 478 L N 0.932 122.047 121.223 -0.180 0.000 4.291 478 L HA -0.200 4.109 4.340 -0.052 0.000 0.413 478 L C -0.522 176.418 176.870 0.117 0.000 1.162 478 L CA 0.542 55.214 54.840 -0.281 0.000 0.961 478 L CB -1.275 40.676 42.059 -0.179 0.000 2.095 478 L HN 0.039 nan 8.230 nan 0.000 0.838 479 D N -0.536 119.956 120.400 0.154 0.000 2.763 479 D HA 0.293 4.902 4.640 -0.052 0.000 0.235 479 D C -1.740 174.564 176.300 0.008 0.000 1.334 479 D CA -1.338 52.722 54.000 0.100 0.000 0.950 479 D CB 1.983 42.835 40.800 0.086 0.000 1.433 479 D HN -0.202 nan 8.370 nan 0.000 0.580 480 P HA -0.057 nan 4.420 nan 0.000 0.226 480 P C 0.700 177.995 177.300 -0.008 0.000 1.153 480 P CA 0.401 63.419 63.100 -0.136 0.000 0.777 480 P CB 0.567 31.991 31.700 -0.459 0.000 0.794 481 N N 0.046 118.732 118.700 -0.024 0.000 2.512 481 N HA -0.058 4.651 4.740 -0.052 0.000 0.183 481 N C 1.531 177.070 175.510 0.050 0.000 1.073 481 N CA 1.529 54.611 53.050 0.055 0.000 0.911 481 N CB -0.677 37.859 38.487 0.082 0.000 0.964 481 N HN 0.337 nan 8.380 nan 0.000 0.447 482 T N -2.531 112.047 114.554 0.040 0.000 3.160 482 T HA 0.200 4.520 4.350 -0.052 0.000 0.257 482 T C 1.722 176.443 174.700 0.033 0.000 1.147 482 T CA 0.479 62.601 62.100 0.037 0.000 1.064 482 T CB 0.021 68.908 68.868 0.033 0.000 0.949 482 T HN 0.093 nan 8.240 nan 0.000 0.526 483 A N 1.261 124.104 122.820 0.038 0.000 2.168 483 A HA 0.507 4.796 4.320 -0.052 0.000 0.215 483 A C 1.996 179.591 177.584 0.018 0.000 1.152 483 A CA 0.530 52.584 52.037 0.029 0.000 0.716 483 A CB -1.202 17.818 19.000 0.033 0.000 0.794 483 A HN 1.421 nan 8.150 nan 0.000 0.465 484 G N -0.697 108.117 108.800 0.024 0.000 2.256 484 G HA2 -0.202 3.727 3.960 -0.052 0.000 0.272 484 G HA3 -0.202 3.727 3.960 -0.052 0.000 0.272 484 G C 0.002 174.907 174.900 0.008 0.000 1.076 484 G CA 0.236 45.346 45.100 0.017 0.000 0.882 484 G HN 0.469 nan 8.290 nan 0.000 0.497 485 L N -0.905 120.326 121.223 0.014 0.000 2.473 485 L HA 0.273 4.582 4.340 -0.052 0.000 0.268 485 L C 2.200 179.067 176.870 -0.006 0.000 1.215 485 L CA -0.560 54.277 54.840 -0.006 0.000 0.823 485 L CB 0.372 42.432 42.059 0.001 0.000 1.099 485 L HN 0.108 nan 8.230 nan 0.000 0.483 486 L N 1.470 122.679 121.223 -0.024 0.000 2.418 486 L HA 0.063 4.372 4.340 -0.052 0.000 0.218 486 L C -0.071 176.793 176.870 -0.010 0.000 1.125 486 L CA 0.308 55.137 54.840 -0.018 0.000 0.835 486 L CB 0.097 42.139 42.059 -0.028 0.000 0.953 486 L HN 0.317 nan 8.230 nan 0.000 0.454 487 V N -0.116 119.789 119.914 -0.016 0.000 2.483 487 V HA 0.186 4.275 4.120 -0.052 0.000 0.297 487 V C -0.329 175.779 176.094 0.023 0.000 1.027 487 V CA -0.999 61.297 62.300 -0.007 0.000 0.855 487 V CB 1.713 33.512 31.823 -0.041 0.000 0.995 487 V HN 0.148 nan 8.190 nan 0.000 0.424 488 N N 3.693 122.430 118.700 0.062 0.000 2.458 488 N HA -0.007 4.702 4.740 -0.052 0.000 0.258 488 N C -0.701 174.927 175.510 0.197 0.000 1.219 488 N CA -0.090 53.035 53.050 0.125 0.000 0.902 488 N CB 0.489 39.046 38.487 0.117 0.000 1.076 488 N HN 0.691 nan 8.380 nan 0.000 0.455 489 W N 7.456 128.796 121.300 0.066 0.000 2.342 489 W HA 0.384 5.013 4.660 -0.052 0.000 0.310 489 W C -2.393 174.267 176.519 0.236 0.000 1.128 489 W CA -2.533 54.883 57.345 0.119 0.000 1.322 489 W CB 0.194 29.684 29.460 0.050 0.000 1.251 489 W HN 0.498 nan 8.180 nan 0.000 0.439 490 P HA 0.128 nan 4.420 nan 0.000 0.278 490 P C -0.504 177.022 177.300 0.376 0.000 1.238 490 P CA 0.016 63.353 63.100 0.396 0.000 0.794 490 P CB 1.419 33.264 31.700 0.241 0.000 0.955 491 K N 1.749 122.219 120.400 0.118 0.000 2.295 491 K HA 0.129 4.418 4.320 -0.052 0.000 0.270 491 K C -0.189 176.404 176.600 -0.012 0.000 1.011 491 K CA -0.003 56.169 56.287 -0.192 0.000 0.953 491 K CB 0.157 32.523 32.500 -0.224 0.000 0.956 491 K HN 0.436 nan 8.250 nan 0.000 0.477 492 Y N 1.296 121.504 120.300 -0.152 0.000 2.342 492 Y HA 0.078 4.597 4.550 -0.051 0.000 0.334 492 Y C 1.021 176.870 175.900 -0.085 0.000 1.067 492 Y CA -0.012 58.058 58.100 -0.050 0.000 1.128 492 Y CB 1.271 39.734 38.460 0.004 0.000 1.200 492 Y HN 0.782 nan 8.280 nan 0.000 0.464 493 T N -0.685 113.821 114.554 -0.080 0.000 3.058 493 T HA 0.334 4.653 4.350 -0.052 0.000 0.247 493 T C 0.131 174.830 174.700 -0.002 0.000 0.987 493 T CA 0.516 62.601 62.100 -0.025 0.000 1.062 493 T CB -0.248 68.564 68.868 -0.094 0.000 1.048 493 T HN 0.674 nan 8.240 nan 0.000 0.468 494 S N 0.452 116.031 115.700 -0.202 0.000 2.595 494 S HA 0.442 4.881 4.470 -0.052 0.000 0.270 494 S C 0.658 175.077 174.600 -0.301 0.000 1.145 494 S CA 0.076 58.222 58.200 -0.090 0.000 0.825 494 S CB 1.090 64.220 63.200 -0.117 0.000 1.107 494 S HN 0.524 nan 8.310 nan 0.000 0.461 495 S N 0.643 116.275 115.700 -0.114 0.000 2.515 495 S HA 0.014 4.453 4.470 -0.052 0.000 0.231 495 S C 1.320 175.798 174.600 -0.204 0.000 0.987 495 S CA 0.853 58.957 58.200 -0.161 0.000 0.936 495 S CB -0.727 62.385 63.200 -0.147 0.000 0.766 495 S HN 1.557 nan 8.310 nan 0.000 0.528 496 S N 0.954 116.541 115.700 -0.187 0.000 2.575 496 S HA 0.178 4.618 4.470 -0.052 0.000 0.237 496 S C 0.521 175.036 174.600 -0.142 0.000 0.975 496 S CA -0.891 57.218 58.200 -0.153 0.000 0.960 496 S CB -0.501 62.620 63.200 -0.131 0.000 0.822 496 S HN 0.777 nan 8.310 nan 0.000 0.472 497 Q N 1.484 121.175 119.800 -0.182 0.000 2.443 497 Q HA 0.360 4.669 4.340 -0.052 0.000 0.232 497 Q C 1.127 177.055 176.000 -0.121 0.000 1.026 497 Q CA 0.094 55.802 55.803 -0.157 0.000 0.924 497 Q CB 0.519 29.135 28.738 -0.203 0.000 1.256 497 Q HN 0.274 nan 8.270 nan 0.000 0.519 498 S N 1.836 117.481 115.700 -0.091 0.000 2.444 498 S HA -0.160 4.279 4.470 -0.052 0.000 0.225 498 S C 1.121 175.688 174.600 -0.055 0.000 1.042 498 S CA 0.846 59.008 58.200 -0.063 0.000 1.132 498 S CB -1.389 61.782 63.200 -0.049 0.000 1.099 498 S HN 0.854 nan 8.310 nan 0.000 0.417 499 G N 1.461 110.231 108.800 -0.050 0.000 2.641 499 G HA2 0.473 4.402 3.960 -0.052 0.000 0.239 499 G HA3 0.473 4.402 3.960 -0.052 0.000 0.239 499 G C -0.653 174.226 174.900 -0.034 0.000 1.402 499 G CA -0.879 44.202 45.100 -0.031 0.000 1.046 499 G HN 0.417 nan 8.290 nan 0.000 0.565 500 N N 1.153 119.851 118.700 -0.004 0.000 2.468 500 N HA 0.074 4.783 4.740 -0.052 0.000 0.265 500 N C 0.413 175.933 175.510 0.015 0.000 1.199 500 N CA -0.024 53.035 53.050 0.015 0.000 0.928 500 N CB 0.946 39.455 38.487 0.037 0.000 1.059 500 N HN 0.552 nan 8.380 nan 0.000 0.467 501 N N 1.602 120.308 118.700 0.010 0.000 2.159 501 N HA 0.120 4.829 4.740 -0.052 0.000 0.217 501 N C -0.625 175.031 175.510 0.243 0.000 1.223 501 N CA 0.069 53.135 53.050 0.027 0.000 0.896 501 N CB 0.484 38.780 38.487 -0.318 0.000 1.064 501 N HN 0.297 nan 8.380 nan 0.000 0.518 502 L N 0.829 122.169 121.223 0.195 0.000 2.346 502 L HA 0.514 4.824 4.340 -0.052 0.000 0.276 502 L C -0.648 176.228 176.870 0.009 0.000 1.006 502 L CA -1.113 53.855 54.840 0.213 0.000 0.817 502 L CB 2.005 44.179 42.059 0.193 0.000 1.272 502 L HN 0.024 nan 8.230 nan 0.000 0.421 503 M N 4.797 124.321 119.600 -0.126 0.000 2.146 503 M HA 0.447 4.896 4.480 -0.052 0.000 0.357 503 M C -0.795 175.270 176.300 -0.390 0.000 1.261 503 M CA 0.471 55.456 55.300 -0.525 0.000 1.106 503 M CB 0.668 32.423 32.600 -1.409 0.000 1.612 503 M HN 0.386 nan 8.290 nan 0.000 0.470 504 M N 6.150 125.424 119.600 -0.543 0.000 2.598 504 M HA 0.568 5.017 4.480 -0.052 0.000 0.317 504 M C -1.072 174.898 176.300 -0.550 0.000 1.179 504 M CA -0.432 54.486 55.300 -0.636 0.000 0.936 504 M CB 1.639 33.448 32.600 -1.318 0.000 1.713 504 M HN 0.642 nan 8.290 nan 0.000 0.460 505 I N 1.814 122.196 120.570 -0.313 0.000 2.498 505 I HA 0.396 4.535 4.170 -0.052 0.000 0.290 505 I C -0.434 175.670 176.117 -0.021 0.000 1.032 505 I CA -0.502 60.686 61.300 -0.186 0.000 1.073 505 I CB 2.104 39.959 38.000 -0.241 0.000 1.251 505 I HN 0.817 nan 8.210 nan 0.000 0.426 506 N N 3.734 122.460 118.700 0.044 0.000 3.038 506 N HA 0.597 5.306 4.740 -0.052 0.000 0.307 506 N C 0.658 176.128 175.510 -0.067 0.000 1.441 506 N CA -0.756 52.320 53.050 0.044 0.000 0.772 506 N CB 1.744 40.306 38.487 0.124 0.000 1.651 506 N HN 0.478 nan 8.380 nan 0.000 0.593 507 A N -0.011 122.763 122.820 -0.078 0.000 2.024 507 A HA -0.032 4.257 4.320 -0.052 0.000 0.220 507 A C 1.867 179.380 177.584 -0.119 0.000 1.164 507 A CA 1.034 52.998 52.037 -0.122 0.000 0.643 507 A CB -0.896 18.051 19.000 -0.088 0.000 0.806 507 A HN 0.582 nan 8.150 nan 0.000 0.451 508 L N -2.641 118.530 121.223 -0.087 0.000 2.354 508 L HA 0.364 4.673 4.340 -0.052 0.000 0.212 508 L C 1.400 178.222 176.870 -0.080 0.000 1.091 508 L CA 0.466 55.258 54.840 -0.081 0.000 0.828 508 L CB -0.277 41.738 42.059 -0.073 0.000 0.973 508 L HN 0.572 nan 8.230 nan 0.000 0.461 509 G N -0.391 108.367 108.800 -0.070 0.000 2.441 509 G HA2 0.169 4.098 3.960 -0.052 0.000 0.222 509 G HA3 0.169 4.098 3.960 -0.052 0.000 0.222 509 G C -1.556 173.326 174.900 -0.031 0.000 1.254 509 G CA -0.890 44.165 45.100 -0.076 0.000 0.959 509 G HN -0.101 nan 8.290 nan 0.000 0.474 510 L N 0.620 121.819 121.223 -0.040 0.000 2.352 510 L HA 0.876 5.185 4.340 -0.052 0.000 0.269 510 L C -0.124 176.814 176.870 0.114 0.000 1.034 510 L CA -1.022 53.787 54.840 -0.053 0.000 0.806 510 L CB 1.599 43.558 42.059 -0.167 0.000 1.244 510 L HN 0.921 nan 8.230 nan 0.000 0.447 511 Y N -1.071 119.150 120.300 -0.132 0.000 2.702 511 Y HA 0.597 5.115 4.550 -0.053 0.000 0.336 511 Y C -0.723 175.124 175.900 -0.088 0.000 1.203 511 Y CA -1.334 56.712 58.100 -0.091 0.000 1.072 511 Y CB 0.872 39.290 38.460 -0.070 0.000 1.327 511 Y HN 0.594 nan 8.280 nan 0.000 0.456 512 T N -0.580 113.975 114.554 0.003 0.000 2.945 512 T HA 0.958 5.277 4.350 -0.052 0.000 0.286 512 T C -0.024 174.675 174.700 -0.002 0.000 1.025 512 T CA -0.156 61.892 62.100 -0.086 0.000 1.039 512 T CB 1.634 70.493 68.868 -0.014 0.000 1.068 512 T HN 1.620 nan 8.240 nan 0.000 0.497 513 G N 0.453 109.241 108.800 -0.020 0.000 2.782 513 G HA2 0.650 4.579 3.960 -0.052 0.000 0.304 513 G HA3 0.650 4.579 3.960 -0.052 0.000 0.304 513 G C -1.779 173.167 174.900 0.076 0.000 1.315 513 G CA -1.169 43.963 45.100 0.053 0.000 0.791 513 G HN 0.800 nan 8.290 nan 0.000 0.519 514 K N -0.193 120.274 120.400 0.111 0.000 2.259 514 K HA 0.392 4.681 4.320 -0.052 0.000 0.249 514 K C -1.333 175.394 176.600 0.212 0.000 0.942 514 K CA -0.759 55.592 56.287 0.107 0.000 0.816 514 K CB 2.556 35.090 32.500 0.058 0.000 1.155 514 K HN 0.346 nan 8.250 nan 0.000 0.428 515 D N 2.147 122.633 120.400 0.144 0.000 2.896 515 D HA 0.019 4.628 4.640 -0.052 0.000 0.240 515 D C -0.198 175.996 176.300 -0.176 0.000 1.193 515 D CA -0.036 54.011 54.000 0.077 0.000 0.983 515 D CB -0.211 40.709 40.800 0.201 0.000 1.074 515 D HN 0.521 nan 8.370 nan 0.000 0.496 516 N N 0.806 119.461 118.700 -0.075 0.000 2.197 516 N HA 0.035 4.744 4.740 -0.052 0.000 0.228 516 N C -0.195 175.277 175.510 -0.063 0.000 1.212 516 N CA -0.546 52.429 53.050 -0.125 0.000 0.883 516 N CB -0.803 37.654 38.487 -0.049 0.000 1.107 516 N HN 0.083 nan 8.380 nan 0.000 0.519 517 F N 0.516 120.468 119.950 0.002 0.000 2.410 517 F HA 0.526 5.023 4.527 -0.051 0.000 0.334 517 F C 1.162 176.988 175.800 0.043 0.000 1.134 517 F CA -1.175 56.820 58.000 -0.007 0.000 1.227 517 F CB 0.474 39.449 39.000 -0.042 0.000 1.194 517 F HN -0.132 nan 8.300 nan 0.000 0.571 518 R N -0.254 120.357 120.500 0.185 0.000 3.225 518 R HA -0.194 4.115 4.340 -0.052 0.000 0.245 518 R C 0.965 177.289 176.300 0.039 0.000 0.928 518 R CA 0.696 56.875 56.100 0.130 0.000 0.632 518 R CB -2.145 28.324 30.300 0.282 0.000 1.038 518 R HN 1.002 nan 8.270 nan 0.000 0.461 519 T N -3.616 110.903 114.554 -0.058 0.000 2.951 519 T HA -0.006 4.313 4.350 -0.052 0.000 0.268 519 T C 1.956 176.627 174.700 -0.049 0.000 1.073 519 T CA 0.773 62.809 62.100 -0.107 0.000 1.134 519 T CB 0.114 68.911 68.868 -0.120 0.000 0.884 519 T HN 0.487 nan 8.240 nan 0.000 0.479 520 A N 1.851 124.633 122.820 -0.063 0.000 1.898 520 A HA 0.312 4.601 4.320 -0.052 0.000 0.216 520 A C 2.697 180.224 177.584 -0.094 0.000 1.181 520 A CA 1.429 53.423 52.037 -0.072 0.000 0.620 520 A CB -1.538 17.404 19.000 -0.097 0.000 0.819 520 A HN 0.576 nan 8.150 nan 0.000 0.442 521 G N -1.656 107.045 108.800 -0.165 0.000 2.418 521 G HA2 -0.281 3.648 3.960 -0.052 0.000 0.217 521 G HA3 -0.281 3.648 3.960 -0.052 0.000 0.217 521 G C 1.559 176.527 174.900 0.113 0.000 1.158 521 G CA 1.255 46.288 45.100 -0.112 0.000 0.771 521 G HN 0.582 nan 8.290 nan 0.000 0.545 522 Y N 1.745 121.916 120.300 -0.215 0.000 2.181 522 Y HA -0.125 4.393 4.550 -0.052 0.000 0.288 522 Y C 2.336 178.153 175.900 -0.137 0.000 1.146 522 Y CA 2.051 59.921 58.100 -0.383 0.000 1.164 522 Y CB 0.064 38.119 38.460 -0.675 0.000 0.982 522 Y HN 0.182 nan 8.280 nan 0.000 0.515 523 D N -0.115 120.319 120.400 0.057 0.000 2.183 523 D HA -0.090 4.519 4.640 -0.052 0.000 0.203 523 D C 2.238 178.510 176.300 -0.048 0.000 0.969 523 D CA 1.193 55.206 54.000 0.023 0.000 0.842 523 D CB -0.423 40.411 40.800 0.057 0.000 0.957 523 D HN 0.485 nan 8.370 nan 0.000 0.484 524 A N 0.541 123.331 122.820 -0.051 0.000 1.930 524 A HA -0.078 4.211 4.320 -0.052 0.000 0.217 524 A C 2.312 179.799 177.584 -0.161 0.000 1.175 524 A CA 0.884 52.888 52.037 -0.054 0.000 0.627 524 A CB -0.509 18.478 19.000 -0.023 0.000 0.815 524 A HN 0.179 nan 8.150 nan 0.000 0.443 525 L N -1.483 119.574 121.223 -0.276 0.000 2.168 525 L HA 0.043 4.352 4.340 -0.052 0.000 0.203 525 L C 1.872 178.533 176.870 -0.348 0.000 1.078 525 L CA 0.503 55.035 54.840 -0.512 0.000 0.780 525 L CB -0.253 41.533 42.059 -0.455 0.000 0.939 525 L HN 0.270 nan 8.230 nan 0.000 0.451 526 M N -0.992 118.389 119.600 -0.365 0.000 2.453 526 M HA 0.094 4.543 4.480 -0.052 0.000 0.239 526 M C 1.635 177.864 176.300 -0.118 0.000 1.151 526 M CA 0.529 55.641 55.300 -0.314 0.000 0.989 526 M CB -0.631 31.620 32.600 -0.582 0.000 1.548 526 M HN 0.072 nan 8.290 nan 0.000 0.479 527 T N 1.301 115.804 114.554 -0.085 0.000 2.896 527 T HA -0.038 4.281 4.350 -0.052 0.000 0.263 527 T C 0.919 175.604 174.700 -0.024 0.000 1.050 527 T CA 1.189 63.282 62.100 -0.011 0.000 1.140 527 T CB -0.050 68.816 68.868 -0.003 0.000 0.877 527 T HN 0.293 nan 8.240 nan 0.000 0.457 528 N N 0.577 119.233 118.700 -0.073 0.000 2.725 528 N HA 0.299 5.009 4.740 -0.052 0.000 0.248 528 N C -2.505 172.857 175.510 -0.247 0.000 1.402 528 N CA -1.877 51.086 53.050 -0.146 0.000 0.766 528 N CB 1.478 39.883 38.487 -0.135 0.000 1.223 528 N HN -0.120 nan 8.380 nan 0.000 0.515 529 P HA -0.202 nan 4.420 nan 0.000 0.216 529 P C 1.244 178.005 177.300 -0.897 0.000 1.154 529 P CA 1.445 64.147 63.100 -0.663 0.000 0.865 529 P CB 0.185 31.217 31.700 -1.114 0.000 0.789 530 S N -1.594 113.410 115.700 -1.160 0.000 2.440 530 S HA -0.119 4.320 4.470 -0.052 0.000 0.238 530 S C 1.901 175.991 174.600 -0.849 0.000 1.010 530 S CA 1.475 58.702 58.200 -1.623 0.000 0.972 530 S CB -1.472 61.067 63.200 -1.101 0.000 0.774 530 S HN 0.057 nan 8.310 nan 0.000 0.501 531 S N 0.795 116.144 115.700 -0.585 0.000 2.474 531 S HA 0.170 4.609 4.470 -0.052 0.000 0.235 531 S C 0.434 174.593 174.600 -0.736 0.000 0.997 531 S CA 0.700 58.560 58.200 -0.568 0.000 0.949 531 S CB -0.382 62.437 63.200 -0.636 0.000 0.766 531 S HN 0.673 nan 8.310 nan 0.000 0.517 532 F N 0.316 120.108 119.950 -0.263 0.000 2.708 532 F HA 0.416 4.912 4.527 -0.052 0.000 0.300 532 F C -0.005 175.926 175.800 0.219 0.000 1.118 532 F CA -0.897 56.983 58.000 -0.200 0.000 1.307 532 F CB 0.146 38.810 39.000 -0.560 0.000 0.986 532 F HN 0.005 nan 8.300 nan 0.000 0.522 533 F N 1.061 121.054 119.950 0.072 0.000 2.418 533 F HA 0.394 4.891 4.527 -0.051 0.000 0.341 533 F C 0.754 176.649 175.800 0.158 0.000 1.120 533 F CA -1.644 56.404 58.000 0.081 0.000 1.232 533 F CB 0.565 39.557 39.000 -0.013 0.000 1.175 533 F HN -0.219 nan 8.300 nan 0.000 0.569 534 V N 0.000 120.027 119.914 0.188 0.000 2.409 534 V HA 0.000 4.089 4.120 -0.052 0.000 0.244 534 V CA 0.000 62.328 62.300 0.046 0.000 1.235 534 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 534 V HN 0.000 nan 8.190 nan 0.000 0.556