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 2quy_1_C DATA FIRST_RESID 1 DATA SEQUENCE CSSLSIRTTD DKSLFARTMD FTMEPDSKVI IVPRNYGIRL LEKENVVINN DATA SEQUENCE SYAFVGMGST DITSPVLYDG VNEKGLMGAM LYYATFATYA DEPKKGTRGI DATA SEQUENCE NPVYVISQVL GNCVTVDDVI EKLTSYTLLN EANIILGFAP PLHYTFTDAS DATA SEQUENCE GESIVIEPDK TGITIHRKTI GVMTASPGYE WHQTNLRAYI GVTPNPPQDI DATA SEQUENCE MMGDLDLTPF GQGAGGLGLP GDFTPSARFL RVAYWKKYTE KAKNETEGVT DATA SEQUENCE NLFHILSSVN IPKGVVLTNE GKTDYTIYTS AMCAQSKNYY FKLYDNSRIS DATA SEQUENCE AVSLMAENLN SQDLITFEWD RKQDIKQLNQ 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.017 174.990 0.045 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.746 27.740 0.010 0.000 2.134 2 S N 0.528 116.226 115.700 -0.003 0.000 2.556 2 S HA 0.965 5.454 4.470 0.031 0.000 0.271 2 S C -0.889 173.674 174.600 -0.062 0.000 1.135 2 S CA -0.452 57.744 58.200 -0.007 0.000 0.858 2 S CB 2.041 65.239 63.200 -0.002 0.000 1.114 2 S HN 1.384 nan 8.310 nan 0.000 0.468 3 S N 1.119 116.772 115.700 -0.079 0.000 2.570 3 S HA 0.905 5.394 4.470 0.031 0.000 0.270 3 S C -1.374 173.140 174.600 -0.143 0.000 1.149 3 S CA -0.976 57.129 58.200 -0.158 0.000 0.837 3 S CB 1.218 64.407 63.200 -0.019 0.000 1.124 3 S HN 1.310 nan 8.310 nan 0.000 0.465 4 L N -1.212 119.876 121.223 -0.225 0.000 2.775 4 L HA 0.921 5.280 4.340 0.031 0.000 0.263 4 L C -0.984 175.878 176.870 -0.013 0.000 1.017 4 L CA -0.918 53.875 54.840 -0.079 0.000 0.891 4 L CB 1.456 43.454 42.059 -0.103 0.000 1.482 4 L HN 0.971 nan 8.230 nan 0.000 0.410 5 S N 0.706 116.473 115.700 0.111 0.000 2.600 5 S HA 0.935 5.424 4.470 0.031 0.000 0.300 5 S C -0.430 174.196 174.600 0.043 0.000 1.087 5 S CA -0.576 57.708 58.200 0.140 0.000 0.965 5 S CB 1.971 65.303 63.200 0.219 0.000 1.089 5 S HN 1.004 nan 8.310 nan 0.000 0.496 6 I N -1.890 118.698 120.570 0.030 0.000 3.174 6 I HA 0.849 5.037 4.170 0.031 0.000 0.313 6 I C -0.941 175.182 176.117 0.009 0.000 1.155 6 I CA -1.418 59.884 61.300 0.004 0.000 0.977 6 I CB 2.106 40.094 38.000 -0.020 0.000 1.248 6 I HN 0.669 nan 8.210 nan 0.000 0.453 7 R N 1.498 121.997 120.500 -0.001 0.000 2.562 7 R HA 0.616 4.975 4.340 0.031 0.000 0.298 7 R C -0.470 175.825 176.300 -0.010 0.000 0.961 7 R CA -0.120 55.980 56.100 -0.000 0.000 0.881 7 R CB 1.755 32.056 30.300 0.002 0.000 1.159 7 R HN 0.953 nan 8.270 nan 0.000 0.450 8 T N -0.583 113.964 114.554 -0.011 0.000 2.824 8 T HA 0.132 4.501 4.350 0.031 0.000 0.277 8 T C 1.270 175.964 174.700 -0.011 0.000 0.975 8 T CA 0.031 62.121 62.100 -0.017 0.000 0.966 8 T CB 1.229 70.084 68.868 -0.022 0.000 1.054 8 T HN 0.713 nan 8.240 nan 0.000 0.533 9 T N -1.849 112.698 114.554 -0.012 0.000 2.995 9 T HA -0.061 4.307 4.350 0.031 0.000 0.269 9 T C 0.981 175.677 174.700 -0.006 0.000 1.091 9 T CA 0.936 63.031 62.100 -0.008 0.000 1.128 9 T CB -0.539 68.324 68.868 -0.009 0.000 0.891 9 T HN 0.801 nan 8.240 nan 0.000 0.492 10 D N 1.262 121.658 120.400 -0.008 0.000 2.460 10 D HA 0.081 4.740 4.640 0.031 0.000 0.229 10 D C -0.345 175.955 176.300 -0.001 0.000 1.170 10 D CA -0.395 53.602 54.000 -0.004 0.000 0.827 10 D CB -0.748 40.049 40.800 -0.005 0.000 0.973 10 D HN 0.275 nan 8.370 nan 0.000 0.496 11 D N 0.167 120.567 120.400 -0.001 0.000 2.746 11 D HA -0.156 4.502 4.640 0.031 0.000 0.236 11 D C -0.467 175.836 176.300 0.005 0.000 1.129 11 D CA 0.704 54.705 54.000 0.002 0.000 0.691 11 D CB -1.235 39.566 40.800 0.002 0.000 1.077 11 D HN 0.515 nan 8.370 nan 0.000 0.432 12 K N -0.073 120.330 120.400 0.005 0.000 2.259 12 K HA 0.592 4.931 4.320 0.031 0.000 0.249 12 K C -0.203 176.406 176.600 0.015 0.000 0.942 12 K CA -0.611 55.684 56.287 0.012 0.000 0.816 12 K CB 1.980 34.487 32.500 0.011 0.000 1.155 12 K HN -0.166 nan 8.250 nan 0.000 0.428 13 S N 1.914 117.631 115.700 0.029 0.000 2.451 13 S HA 0.517 5.005 4.470 0.031 0.000 0.301 13 S C -0.970 173.668 174.600 0.063 0.000 1.116 13 S CA -0.715 57.510 58.200 0.041 0.000 1.093 13 S CB 0.463 63.690 63.200 0.045 0.000 1.017 13 S HN 0.278 nan 8.310 nan 0.000 0.482 14 L N 3.202 124.463 121.223 0.064 0.000 2.354 14 L HA 0.726 5.084 4.340 0.031 0.000 0.264 14 L C -0.785 176.181 176.870 0.161 0.000 1.008 14 L CA -0.542 54.350 54.840 0.086 0.000 0.819 14 L CB 1.425 43.478 42.059 -0.009 0.000 1.339 14 L HN 0.668 nan 8.230 nan 0.000 0.420 15 F N 1.339 121.301 119.950 0.020 0.000 2.576 15 F HA 0.902 5.447 4.527 0.030 0.000 0.313 15 F C -0.908 174.922 175.800 0.050 0.000 1.078 15 F CA -0.513 57.504 58.000 0.028 0.000 0.921 15 F CB 1.721 40.747 39.000 0.043 0.000 1.232 15 F HN 0.582 nan 8.300 nan 0.000 0.459 16 A N 4.396 126.683 122.820 -0.889 0.000 2.556 16 A HA 0.956 5.295 4.320 0.031 0.000 0.294 16 A C -1.540 175.591 177.584 -0.755 0.000 1.091 16 A CA -0.958 50.729 52.037 -0.583 0.000 0.704 16 A CB 1.921 20.844 19.000 -0.128 0.000 1.300 16 A HN 0.998 nan 8.150 nan 0.000 0.406 17 R N -0.801 119.504 120.500 -0.327 0.000 2.707 17 R HA 0.725 5.083 4.340 0.031 0.000 0.272 17 R C -0.663 175.541 176.300 -0.161 0.000 1.011 17 R CA 0.000 55.962 56.100 -0.230 0.000 0.893 17 R CB 0.553 30.782 30.300 -0.119 0.000 1.233 17 R HN 0.765 nan 8.270 nan 0.000 0.464 18 T N -0.595 113.849 114.554 -0.183 0.000 2.922 18 T HA 0.553 4.922 4.350 0.031 0.000 0.285 18 T C -0.025 174.467 174.700 -0.346 0.000 1.005 18 T CA -0.866 61.076 62.100 -0.264 0.000 1.061 18 T CB 1.070 69.832 68.868 -0.176 0.000 1.007 18 T HN 0.650 nan 8.240 nan 0.000 0.502 19 M N 2.909 122.159 119.600 -0.583 0.000 2.072 19 M HA 0.432 4.931 4.480 0.031 0.000 0.331 19 M C -1.863 174.215 176.300 -0.370 0.000 1.004 19 M CA -0.556 54.412 55.300 -0.554 0.000 0.952 19 M CB 0.580 32.586 32.600 -0.991 0.000 1.511 19 M HN 0.470 nan 8.290 nan 0.000 0.422 20 D N 5.396 125.657 120.400 -0.232 0.000 2.303 20 D HA 0.569 5.227 4.640 0.031 0.000 0.236 20 D C -1.326 174.929 176.300 -0.074 0.000 1.068 20 D CA 0.331 54.216 54.000 -0.191 0.000 0.830 20 D CB 1.127 41.851 40.800 -0.127 0.000 1.109 20 D HN 0.518 nan 8.370 nan 0.000 0.496 21 F N -0.249 119.449 119.950 -0.421 0.000 2.831 21 F HA 0.237 4.783 4.527 0.030 0.000 0.318 21 F C 0.872 176.486 175.800 -0.310 0.000 1.174 21 F CA -0.761 57.029 58.000 -0.350 0.000 0.918 21 F CB 1.218 40.035 39.000 -0.304 0.000 1.364 21 F HN 0.144 nan 8.300 nan 0.000 0.475 22 T N -0.962 113.199 114.554 -0.655 0.000 3.040 22 T HA 0.348 4.717 4.350 0.031 0.000 0.250 22 T C -0.020 174.609 174.700 -0.117 0.000 1.058 22 T CA 0.409 62.298 62.100 -0.351 0.000 0.988 22 T CB -0.221 68.371 68.868 -0.460 0.000 0.993 22 T HN 0.505 nan 8.240 nan 0.000 0.519 23 M N -0.714 118.871 119.600 -0.026 0.000 2.578 23 M HA 0.642 5.141 4.480 0.031 0.000 0.276 23 M C -2.020 174.409 176.300 0.215 0.000 1.245 23 M CA -0.810 54.564 55.300 0.123 0.000 0.871 23 M CB 2.179 34.836 32.600 0.096 0.000 1.722 23 M HN -0.277 nan 8.290 nan 0.000 0.473 24 E N 3.008 123.326 120.200 0.197 0.000 2.173 24 E HA 0.407 4.776 4.350 0.031 0.000 0.249 24 E C -2.386 174.281 176.600 0.112 0.000 0.923 24 E CA -1.760 54.761 56.400 0.201 0.000 0.754 24 E CB 0.939 30.807 29.700 0.279 0.000 1.177 24 E HN 0.492 nan 8.360 nan 0.000 0.430 25 P HA 0.041 nan 4.420 nan 0.000 0.274 25 P C -0.246 177.025 177.300 -0.048 0.000 1.231 25 P CA -0.479 62.641 63.100 0.032 0.000 0.790 25 P CB 0.705 32.434 31.700 0.048 0.000 0.951 26 D N 0.939 121.288 120.400 -0.085 0.000 2.661 26 D HA 0.027 4.685 4.640 0.031 0.000 0.244 26 D C -0.629 175.522 176.300 -0.249 0.000 1.196 26 D CA 1.020 54.911 54.000 -0.181 0.000 0.881 26 D CB -0.152 40.572 40.800 -0.127 0.000 1.141 26 D HN 0.164 nan 8.370 nan 0.000 0.530 27 S N 3.266 118.656 115.700 -0.518 0.000 2.570 27 S HA 0.757 5.245 4.470 0.031 0.000 0.286 27 S C -0.491 173.547 174.600 -0.938 0.000 1.099 27 S CA -1.057 56.801 58.200 -0.570 0.000 0.913 27 S CB 2.163 65.169 63.200 -0.325 0.000 1.085 27 S HN 0.604 nan 8.310 nan 0.000 0.480 28 K N -0.874 119.185 120.400 -0.569 0.000 2.617 28 K HA 0.566 4.904 4.320 0.031 0.000 0.293 28 K C -1.746 174.707 176.600 -0.244 0.000 1.034 28 K CA -0.932 55.108 56.287 -0.412 0.000 0.884 28 K CB 0.573 32.899 32.500 -0.290 0.000 1.541 28 K HN 0.316 nan 8.250 nan 0.000 0.409 29 V N 1.950 121.782 119.914 -0.136 0.000 2.530 29 V HA 0.312 4.450 4.120 0.031 0.000 0.282 29 V C 0.020 176.068 176.094 -0.076 0.000 1.048 29 V CA -0.284 61.924 62.300 -0.154 0.000 0.997 29 V CB 0.397 32.203 31.823 -0.029 0.000 0.987 29 V HN 0.498 nan 8.190 nan 0.000 0.477 30 I N 5.826 126.280 120.570 -0.193 0.000 2.465 30 I HA 0.485 4.674 4.170 0.031 0.000 0.291 30 I C -0.460 175.530 176.117 -0.211 0.000 1.014 30 I CA -0.448 60.729 61.300 -0.204 0.000 1.093 30 I CB 2.026 39.867 38.000 -0.264 0.000 1.267 30 I HN 0.417 nan 8.210 nan 0.000 0.431 31 I N 6.395 126.853 120.570 -0.187 0.000 2.336 31 I HA 0.296 4.485 4.170 0.031 0.000 0.292 31 I C -0.396 175.467 176.117 -0.423 0.000 0.991 31 I CA -0.792 60.359 61.300 -0.248 0.000 1.227 31 I CB 1.711 39.654 38.000 -0.095 0.000 1.366 31 I HN 0.194 nan 8.210 nan 0.000 0.466 32 V N 8.861 128.364 119.914 -0.684 0.000 2.370 32 V HA 0.320 4.459 4.120 0.031 0.000 0.279 32 V C -1.936 173.820 176.094 -0.564 0.000 1.029 32 V CA -1.544 60.261 62.300 -0.825 0.000 0.870 32 V CB 1.079 32.108 31.823 -1.324 0.000 0.984 32 V HN 0.586 nan 8.190 nan 0.000 0.451 33 P HA 0.321 nan 4.420 nan 0.000 0.278 33 P C -0.458 176.820 177.300 -0.035 0.000 1.266 33 P CA -0.805 62.219 63.100 -0.125 0.000 0.807 33 P CB 0.889 32.561 31.700 -0.046 0.000 1.094 34 R N 1.105 121.615 120.500 0.017 0.000 2.698 34 R HA 0.043 4.402 4.340 0.031 0.000 0.266 34 R C 0.671 176.998 176.300 0.045 0.000 1.026 34 R CA 0.152 56.279 56.100 0.045 0.000 1.102 34 R CB -0.680 29.645 30.300 0.041 0.000 0.978 34 R HN 0.510 nan 8.270 nan 0.000 0.436 35 N N 0.311 119.031 118.700 0.035 0.000 2.741 35 N HA -0.285 4.474 4.740 0.031 0.000 0.250 35 N C -0.009 175.516 175.510 0.026 0.000 1.115 35 N CA 1.217 54.274 53.050 0.012 0.000 0.724 35 N CB -1.488 36.992 38.487 -0.012 0.000 1.090 35 N HN 0.698 nan 8.380 nan 0.000 0.558 36 Y N 0.820 121.088 120.300 -0.055 0.000 2.206 36 Y HA 0.160 4.729 4.550 0.031 0.000 0.292 36 Y C 1.567 177.430 175.900 -0.062 0.000 1.123 36 Y CA 2.085 60.145 58.100 -0.067 0.000 1.142 36 Y CB 0.123 38.526 38.460 -0.093 0.000 1.006 36 Y HN 0.381 nan 8.280 nan 0.000 0.518 37 G N 1.304 110.142 108.800 0.062 0.000 3.209 37 G HA2 -0.053 3.926 3.960 0.031 0.000 0.686 37 G HA3 -0.053 3.926 3.960 0.031 0.000 0.686 37 G C -1.427 173.492 174.900 0.031 0.000 1.065 37 G CA -0.377 44.706 45.100 -0.028 0.000 0.812 37 G HN 0.165 nan 8.290 nan 0.000 0.573 38 I N 3.048 123.599 120.570 -0.031 0.000 2.466 38 I HA 0.434 4.623 4.170 0.031 0.000 0.289 38 I C 0.902 176.861 176.117 -0.263 0.000 1.026 38 I CA -0.989 60.232 61.300 -0.132 0.000 1.078 38 I CB 1.748 39.692 38.000 -0.094 0.000 1.249 38 I HN 0.532 nan 8.210 nan 0.000 0.429 39 R N 4.487 124.735 120.500 -0.419 0.000 2.784 39 R HA 0.200 4.558 4.340 0.031 0.000 0.266 39 R C 0.867 176.926 176.300 -0.401 0.000 1.044 39 R CA -0.169 55.711 56.100 -0.367 0.000 1.151 39 R CB 1.188 31.307 30.300 -0.302 0.000 1.037 39 R HN 0.602 nan 8.270 nan 0.000 0.478 40 L N 1.062 122.203 121.223 -0.136 0.000 2.221 40 L HA 0.167 4.525 4.340 0.031 0.000 0.202 40 L C 0.543 177.496 176.870 0.139 0.000 1.074 40 L CA 0.834 55.661 54.840 -0.022 0.000 0.795 40 L CB 0.178 42.252 42.059 0.024 0.000 0.960 40 L HN 0.303 nan 8.230 nan 0.000 0.458 41 L N -0.888 120.413 121.223 0.129 0.000 2.381 41 L HA 0.235 4.594 4.340 0.031 0.000 0.268 41 L C 0.656 177.646 176.870 0.200 0.000 0.997 41 L CA -0.404 54.539 54.840 0.173 0.000 0.818 41 L CB 2.267 44.385 42.059 0.099 0.000 1.310 41 L HN -0.179 nan 8.230 nan 0.000 0.416 42 E N 1.377 121.713 120.200 0.227 0.000 2.204 42 E HA -0.116 4.252 4.350 0.031 0.000 0.194 42 E C 1.191 177.856 176.600 0.109 0.000 0.989 42 E CA 1.550 58.073 56.400 0.206 0.000 0.824 42 E CB 0.268 30.043 29.700 0.126 0.000 0.756 42 E HN 0.412 nan 8.360 nan 0.000 0.477 43 K N 0.095 120.543 120.400 0.080 0.000 2.426 43 K HA 0.117 4.456 4.320 0.031 0.000 0.193 43 K C -0.003 176.624 176.600 0.045 0.000 1.028 43 K CA 0.252 56.572 56.287 0.054 0.000 1.047 43 K CB 0.516 33.043 32.500 0.045 0.000 0.821 43 K HN 0.154 nan 8.250 nan 0.000 0.513 44 E N 0.860 121.089 120.200 0.048 0.000 2.227 44 E HA 0.142 4.510 4.350 0.031 0.000 0.268 44 E C -0.550 176.063 176.600 0.022 0.000 0.907 44 E CA -0.516 55.903 56.400 0.033 0.000 0.786 44 E CB 1.243 30.964 29.700 0.035 0.000 1.191 44 E HN -0.128 nan 8.360 nan 0.000 0.411 45 N N 1.634 120.339 118.700 0.008 0.000 2.451 45 N HA 0.099 4.858 4.740 0.031 0.000 0.264 45 N C -1.272 174.228 175.510 -0.017 0.000 1.167 45 N CA -0.073 52.973 53.050 -0.007 0.000 0.898 45 N CB 0.232 38.713 38.487 -0.011 0.000 1.176 45 N HN 0.125 nan 8.380 nan 0.000 0.507 46 V N 1.269 121.176 119.914 -0.012 0.000 2.432 46 V HA 0.340 4.479 4.120 0.031 0.000 0.275 46 V C 0.432 176.504 176.094 -0.037 0.000 1.043 46 V CA -0.725 61.566 62.300 -0.015 0.000 0.925 46 V CB 1.142 32.968 31.823 0.005 0.000 0.985 46 V HN 0.119 nan 8.190 nan 0.000 0.466 47 V N 3.566 123.452 119.914 -0.047 0.000 2.914 47 V HA 0.690 4.829 4.120 0.031 0.000 0.314 47 V C -0.574 175.489 176.094 -0.052 0.000 1.084 47 V CA -0.913 61.345 62.300 -0.071 0.000 0.963 47 V CB 2.172 33.943 31.823 -0.087 0.000 1.025 47 V HN 0.629 nan 8.190 nan 0.000 0.432 48 I N 3.210 123.743 120.570 -0.062 0.000 2.336 48 I HA 0.345 4.534 4.170 0.031 0.000 0.292 48 I C 0.334 176.424 176.117 -0.044 0.000 0.991 48 I CA -0.342 60.932 61.300 -0.044 0.000 1.227 48 I CB 1.393 39.365 38.000 -0.046 0.000 1.366 48 I HN 0.820 nan 8.210 nan 0.000 0.466 49 N N 5.992 124.666 118.700 -0.042 0.000 2.475 49 N HA 0.035 4.793 4.740 0.031 0.000 0.267 49 N C -0.701 174.786 175.510 -0.039 0.000 1.169 49 N CA -0.277 52.749 53.050 -0.040 0.000 0.947 49 N CB 0.604 39.062 38.487 -0.048 0.000 1.061 49 N HN 0.700 nan 8.380 nan 0.000 0.466 50 N N 1.447 120.146 118.700 -0.002 0.000 2.472 50 N HA 0.123 4.881 4.740 0.031 0.000 0.277 50 N C 0.431 175.899 175.510 -0.071 0.000 1.081 50 N CA -0.712 52.338 53.050 0.001 0.000 0.973 50 N CB 1.449 40.026 38.487 0.150 0.000 1.105 50 N HN 0.192 nan 8.380 nan 0.000 0.470 51 S N 0.960 116.511 115.700 -0.248 0.000 2.406 51 S HA -0.052 4.437 4.470 0.031 0.000 0.228 51 S C -0.302 174.077 174.600 -0.368 0.000 1.020 51 S CA 0.820 58.744 58.200 -0.461 0.000 0.965 51 S CB -0.396 62.258 63.200 -0.909 0.000 0.798 51 S HN 0.588 nan 8.310 nan 0.000 0.488 52 Y N 0.489 120.850 120.300 0.100 0.000 2.429 52 Y HA 0.699 5.267 4.550 0.031 0.000 0.342 52 Y C 0.232 176.259 175.900 0.213 0.000 1.004 52 Y CA -2.128 56.048 58.100 0.127 0.000 1.075 52 Y CB 0.594 39.120 38.460 0.111 0.000 1.214 52 Y HN 0.016 nan 8.280 nan 0.000 0.455 53 A N 3.657 126.654 122.820 0.295 0.000 2.407 53 A HA 0.698 5.037 4.320 0.031 0.000 0.248 53 A C -0.830 176.913 177.584 0.264 0.000 1.082 53 A CA -0.043 52.074 52.037 0.132 0.000 0.785 53 A CB -0.362 18.660 19.000 0.035 0.000 1.020 53 A HN 0.696 nan 8.150 nan 0.000 0.489 54 F N -0.575 119.388 119.950 0.021 0.000 2.686 54 F HA 0.716 5.263 4.527 0.032 0.000 0.311 54 F C -0.951 174.825 175.800 -0.040 0.000 1.128 54 F CA -1.284 56.720 58.000 0.008 0.000 0.946 54 F CB 1.384 40.398 39.000 0.023 0.000 1.336 54 F HN 0.530 nan 8.300 nan 0.000 0.457 55 V N 0.865 120.849 119.914 0.117 0.000 2.789 55 V HA 1.009 5.148 4.120 0.031 0.000 0.311 55 V C -0.468 175.526 176.094 -0.165 0.000 1.073 55 V CA 0.329 62.585 62.300 -0.074 0.000 0.921 55 V CB 1.414 33.197 31.823 -0.067 0.000 1.009 55 V HN 1.601 nan 8.190 nan 0.000 0.426 56 G N 4.576 113.121 108.800 -0.425 0.000 2.427 56 G HA2 0.456 4.435 3.960 0.031 0.000 0.306 56 G HA3 0.456 4.435 3.960 0.031 0.000 0.306 56 G C -1.685 172.793 174.900 -0.703 0.000 1.280 56 G CA -0.779 43.838 45.100 -0.804 0.000 0.837 56 G HN 0.848 nan 8.290 nan 0.000 0.482 57 M N 0.633 119.983 119.600 -0.417 0.000 2.277 57 M HA 0.707 5.206 4.480 0.031 0.000 0.350 57 M C 0.494 176.478 176.300 -0.527 0.000 1.180 57 M CA 0.804 55.919 55.300 -0.310 0.000 1.103 57 M CB 1.151 33.687 32.600 -0.107 0.000 1.577 57 M HN 1.356 nan 8.290 nan 0.000 0.459 58 G N 0.795 109.154 108.800 -0.735 0.000 2.494 58 G HA2 0.502 4.481 3.960 0.031 0.000 0.308 58 G HA3 0.502 4.481 3.960 0.031 0.000 0.308 58 G C -1.949 172.510 174.900 -0.734 0.000 1.263 58 G CA -0.524 43.830 45.100 -1.243 0.000 0.840 58 G HN 0.711 nan 8.290 nan 0.000 0.479 59 S N -1.327 114.095 115.700 -0.464 0.000 2.513 59 S HA 0.617 5.106 4.470 0.031 0.000 0.299 59 S C 0.721 175.244 174.600 -0.128 0.000 1.087 59 S CA 0.497 58.586 58.200 -0.185 0.000 1.012 59 S CB 1.522 64.712 63.200 -0.016 0.000 1.044 59 S HN 1.428 nan 8.310 nan 0.000 0.485 60 T N 0.368 114.856 114.554 -0.109 0.000 3.176 60 T HA 0.281 4.650 4.350 0.031 0.000 0.263 60 T C 0.119 174.801 174.700 -0.030 0.000 1.021 60 T CA -0.274 61.785 62.100 -0.068 0.000 0.905 60 T CB -0.108 68.704 68.868 -0.094 0.000 1.057 60 T HN 0.461 nan 8.240 nan 0.000 0.558 61 D N 1.878 122.264 120.400 -0.024 0.000 2.312 61 D HA 0.168 4.827 4.640 0.031 0.000 0.211 61 D C 1.182 177.489 176.300 0.011 0.000 0.964 61 D CA 0.445 54.439 54.000 -0.010 0.000 0.877 61 D CB 0.165 40.956 40.800 -0.014 0.000 0.924 61 D HN 0.739 nan 8.370 nan 0.000 0.515 62 I N -3.747 116.843 120.570 0.035 0.000 3.654 62 I HA 0.287 4.476 4.170 0.031 0.000 0.278 62 I C 1.255 177.440 176.117 0.113 0.000 1.193 62 I CA -0.759 60.581 61.300 0.066 0.000 1.087 62 I CB 0.775 38.809 38.000 0.056 0.000 1.372 62 I HN -0.432 nan 8.210 nan 0.000 0.507 63 T N 0.479 115.125 114.554 0.153 0.000 2.708 63 T HA -0.023 4.346 4.350 0.031 0.000 0.266 63 T C 0.858 175.638 174.700 0.133 0.000 1.037 63 T CA 1.325 63.498 62.100 0.122 0.000 1.146 63 T CB -0.295 68.632 68.868 0.099 0.000 0.865 63 T HN 0.603 nan 8.240 nan 0.000 0.435 64 S N 1.437 117.253 115.700 0.193 0.000 2.621 64 S HA 0.461 4.950 4.470 0.031 0.000 0.302 64 S C -2.672 172.063 174.600 0.224 0.000 1.093 64 S CA -1.425 56.852 58.200 0.130 0.000 1.017 64 S CB 1.617 64.699 63.200 -0.196 0.000 1.077 64 S HN 0.141 nan 8.310 nan 0.000 0.517 65 P HA 0.093 nan 4.420 nan 0.000 0.264 65 P C -1.032 176.377 177.300 0.181 0.000 1.193 65 P CA -0.066 63.067 63.100 0.056 0.000 0.763 65 P CB 0.290 31.929 31.700 -0.102 0.000 0.810 66 V N 5.549 125.527 119.914 0.106 0.000 2.311 66 V HA 0.163 4.302 4.120 0.031 0.000 0.275 66 V C 0.418 176.492 176.094 -0.034 0.000 1.022 66 V CA -0.558 61.812 62.300 0.115 0.000 0.830 66 V CB 1.006 32.862 31.823 0.054 0.000 1.012 66 V HN 0.431 nan 8.190 nan 0.000 0.452 67 L N 5.628 126.887 121.223 0.060 0.000 2.289 67 L HA 0.420 4.779 4.340 0.031 0.000 0.285 67 L C 0.559 177.505 176.870 0.126 0.000 1.049 67 L CA 0.016 54.845 54.840 -0.018 0.000 0.804 67 L CB 1.458 43.594 42.059 0.129 0.000 1.195 67 L HN 0.598 nan 8.230 nan 0.000 0.428 68 Y N 0.930 121.311 120.300 0.135 0.000 2.365 68 Y HA 0.014 4.584 4.550 0.032 0.000 0.293 68 Y C 0.743 176.764 175.900 0.202 0.000 1.119 68 Y CA -0.685 57.515 58.100 0.167 0.000 1.203 68 Y CB -0.066 38.533 38.460 0.232 0.000 1.026 68 Y HN 0.653 nan 8.280 nan 0.000 0.549 69 D N -3.097 117.521 120.400 0.365 0.000 2.692 69 D HA 0.587 5.246 4.640 0.031 0.000 0.290 69 D C -0.213 176.262 176.300 0.292 0.000 1.281 69 D CA -0.424 53.783 54.000 0.346 0.000 0.804 69 D CB 1.520 42.634 40.800 0.524 0.000 1.331 69 D HN 0.182 nan 8.370 nan 0.000 0.432 70 G N -1.568 107.421 108.800 0.315 0.000 2.315 70 G HA2 0.502 4.480 3.960 0.031 0.000 0.294 70 G HA3 0.502 4.480 3.960 0.031 0.000 0.294 70 G C -2.072 172.991 174.900 0.272 0.000 1.300 70 G CA -0.210 45.062 45.100 0.287 0.000 0.843 70 G HN 1.072 nan 8.290 nan 0.000 0.527 71 V N 0.759 120.831 119.914 0.262 0.000 2.789 71 V HA 0.759 4.897 4.120 0.031 0.000 0.311 71 V C -0.752 175.461 176.094 0.198 0.000 1.073 71 V CA -0.501 61.922 62.300 0.204 0.000 0.921 71 V CB 1.853 33.811 31.823 0.225 0.000 1.009 71 V HN 1.394 nan 8.190 nan 0.000 0.426 72 N N 3.309 122.095 118.700 0.142 0.000 2.530 72 N HA 0.306 5.064 4.740 0.031 0.000 0.283 72 N C 0.626 176.183 175.510 0.078 0.000 1.238 72 N CA -0.096 53.055 53.050 0.168 0.000 0.971 72 N CB 0.678 39.248 38.487 0.139 0.000 1.195 72 N HN 0.780 nan 8.380 nan 0.000 0.583 73 E N -1.243 118.999 120.200 0.070 0.000 2.472 73 E HA -0.080 4.289 4.350 0.031 0.000 0.200 73 E C 0.060 176.616 176.600 -0.074 0.000 1.046 73 E CA 0.729 57.140 56.400 0.018 0.000 0.871 73 E CB -0.122 29.614 29.700 0.060 0.000 0.806 73 E HN 0.336 nan 8.360 nan 0.000 0.533 74 K N -0.059 120.235 120.400 -0.176 0.000 2.414 74 K HA 0.180 4.519 4.320 0.031 0.000 0.204 74 K C 0.904 177.426 176.600 -0.130 0.000 1.026 74 K CA 0.418 56.566 56.287 -0.233 0.000 1.108 74 K CB 1.173 33.366 32.500 -0.512 0.000 0.855 74 K HN 0.321 nan 8.250 nan 0.000 0.517 75 G N 1.391 110.155 108.800 -0.060 0.000 2.175 75 G HA2 -0.251 3.728 3.960 0.031 0.000 0.244 75 G HA3 -0.251 3.728 3.960 0.031 0.000 0.244 75 G C -0.166 174.730 174.900 -0.006 0.000 0.982 75 G CA 0.004 45.094 45.100 -0.016 0.000 0.641 75 G HN 0.259 nan 8.290 nan 0.000 0.527 76 L N 1.512 122.719 121.223 -0.027 0.000 2.367 76 L HA 0.804 5.163 4.340 0.031 0.000 0.275 76 L C 0.496 177.391 176.870 0.042 0.000 1.129 76 L CA -0.011 54.825 54.840 -0.005 0.000 0.839 76 L CB 0.634 42.669 42.059 -0.042 0.000 1.133 76 L HN 0.263 nan 8.230 nan 0.000 0.453 77 M N 4.123 123.745 119.600 0.038 0.000 2.535 77 M HA 0.807 5.305 4.480 0.031 0.000 0.314 77 M C 0.105 176.314 176.300 -0.151 0.000 1.153 77 M CA -0.517 54.780 55.300 -0.005 0.000 0.924 77 M CB 2.231 34.833 32.600 0.004 0.000 1.710 77 M HN 0.722 nan 8.290 nan 0.000 0.451 78 G N 0.653 109.287 108.800 -0.277 0.000 2.550 78 G HA2 0.854 4.833 3.960 0.031 0.000 0.293 78 G HA3 0.854 4.833 3.960 0.031 0.000 0.293 78 G C -2.460 172.173 174.900 -0.445 0.000 1.402 78 G CA -0.409 44.285 45.100 -0.677 0.000 0.784 78 G HN 0.963 nan 8.290 nan 0.000 0.482 79 A N -0.428 122.101 122.820 -0.485 0.000 2.612 79 A HA 0.782 5.121 4.320 0.031 0.000 0.293 79 A C -0.510 177.046 177.584 -0.047 0.000 1.075 79 A CA -0.299 51.715 52.037 -0.038 0.000 0.680 79 A CB 1.468 20.649 19.000 0.301 0.000 1.279 79 A HN 1.823 nan 8.150 nan 0.000 0.411 80 M N 1.007 120.672 119.600 0.109 0.000 2.238 80 M HA 0.854 5.353 4.480 0.031 0.000 0.350 80 M C -1.714 174.614 176.300 0.048 0.000 1.138 80 M CA -0.351 54.986 55.300 0.060 0.000 1.040 80 M CB 0.742 33.459 32.600 0.195 0.000 1.639 80 M HN 0.402 nan 8.290 nan 0.000 0.451 81 L N 2.613 123.850 121.223 0.024 0.000 2.309 81 L HA 0.589 4.948 4.340 0.031 0.000 0.261 81 L C -0.716 176.328 176.870 0.290 0.000 1.021 81 L CA -0.528 54.410 54.840 0.163 0.000 0.823 81 L CB 1.549 43.716 42.059 0.181 0.000 1.366 81 L HN 0.558 nan 8.230 nan 0.000 0.423 82 Y N 0.601 120.981 120.300 0.133 0.000 2.550 82 Y HA 0.070 4.637 4.550 0.030 0.000 0.343 82 Y C -0.272 175.706 175.900 0.130 0.000 1.245 82 Y CA 0.698 58.883 58.100 0.142 0.000 1.462 82 Y CB 0.351 38.901 38.460 0.149 0.000 1.340 82 Y HN 0.419 nan 8.280 nan 0.000 0.604 83 Y N 2.146 122.303 120.300 -0.239 0.000 2.810 83 Y HA 0.538 5.107 4.550 0.033 0.000 0.272 83 Y C -0.265 175.548 175.900 -0.144 0.000 0.938 83 Y CA -1.032 56.877 58.100 -0.318 0.000 1.129 83 Y CB -0.355 37.811 38.460 -0.489 0.000 1.192 83 Y HN 0.659 nan 8.280 nan 0.000 0.630 84 A N 0.808 123.599 122.820 -0.047 0.000 2.498 84 A HA 0.415 4.754 4.320 0.031 0.000 0.239 84 A C 1.458 178.969 177.584 -0.121 0.000 1.068 84 A CA 1.166 53.163 52.037 -0.066 0.000 0.766 84 A CB -0.206 18.860 19.000 0.110 0.000 1.003 84 A HN 1.471 nan 8.150 nan 0.000 0.497 85 T N -1.424 113.003 114.554 -0.212 0.000 8.285 85 T HA -0.296 4.073 4.350 0.031 0.000 0.317 85 T C 0.603 174.925 174.700 -0.631 0.000 2.029 85 T CA 2.519 64.401 62.100 -0.363 0.000 3.092 85 T CB -2.413 66.235 68.868 -0.367 0.000 2.254 85 T HN 0.841 nan 8.240 nan 0.000 1.172 86 F N 1.788 121.406 119.950 -0.554 0.000 2.514 86 F HA 0.719 5.258 4.527 0.020 0.000 0.281 86 F C 1.966 177.466 175.800 -0.500 0.000 1.060 86 F CA 0.041 57.637 58.000 -0.673 0.000 1.397 86 F CB -0.126 38.097 39.000 -1.295 0.000 1.129 86 F HN 0.510 nan 8.300 nan 0.000 0.620 87 A N 0.935 123.576 122.820 -0.298 0.000 2.520 87 A HA 0.429 4.767 4.320 0.031 0.000 0.245 87 A C -0.075 177.258 177.584 -0.418 0.000 1.072 87 A CA 0.571 52.510 52.037 -0.164 0.000 0.761 87 A CB -0.408 18.488 19.000 -0.172 0.000 1.004 87 A HN 0.199 nan 8.150 nan 0.000 0.499 88 T N 2.724 117.056 114.554 -0.370 0.000 2.881 88 T HA 0.604 4.972 4.350 0.031 0.000 0.290 88 T C -1.244 173.329 174.700 -0.212 0.000 1.000 88 T CA -0.085 61.825 62.100 -0.317 0.000 0.978 88 T CB 0.642 69.455 68.868 -0.091 0.000 0.997 88 T HN 0.448 nan 8.240 nan 0.000 0.443 89 Y N 0.612 120.962 120.300 0.084 0.000 2.633 89 Y HA 0.807 5.377 4.550 0.034 0.000 0.339 89 Y C 0.305 176.249 175.900 0.073 0.000 1.045 89 Y CA -1.764 56.392 58.100 0.093 0.000 1.098 89 Y CB 1.189 39.708 38.460 0.098 0.000 1.296 89 Y HN 0.790 nan 8.280 nan 0.000 0.494 90 A N 0.186 123.165 122.820 0.265 0.000 2.281 90 A HA 0.500 4.839 4.320 0.031 0.000 0.329 90 A C 0.190 177.855 177.584 0.134 0.000 1.122 90 A CA -0.485 51.647 52.037 0.157 0.000 0.850 90 A CB 0.438 19.514 19.000 0.126 0.000 1.207 90 A HN 0.798 nan 8.150 nan 0.000 0.495 91 D N -0.019 120.439 120.400 0.096 0.000 2.213 91 D HA 0.061 4.719 4.640 0.031 0.000 0.205 91 D C 0.040 176.381 176.300 0.068 0.000 0.961 91 D CA 1.202 55.249 54.000 0.079 0.000 0.853 91 D CB 0.421 41.259 40.800 0.062 0.000 0.967 91 D HN 0.687 nan 8.370 nan 0.000 0.496 92 E N 0.297 120.536 120.200 0.064 0.000 2.343 92 E HA 0.375 4.744 4.350 0.031 0.000 0.270 92 E C -2.618 174.016 176.600 0.057 0.000 0.895 92 E CA -2.054 54.378 56.400 0.054 0.000 0.767 92 E CB 2.526 32.251 29.700 0.042 0.000 1.248 92 E HN -0.179 nan 8.360 nan 0.000 0.440 93 P HA -0.002 nan 4.420 nan 0.000 0.268 93 P C -0.782 176.539 177.300 0.036 0.000 1.205 93 P CA 0.085 63.214 63.100 0.048 0.000 0.771 93 P CB 0.458 32.180 31.700 0.037 0.000 0.858 94 K N 2.655 123.077 120.400 0.036 0.000 2.414 94 K HA 0.058 4.397 4.320 0.031 0.000 0.272 94 K C 0.648 177.251 176.600 0.006 0.000 0.993 94 K CA -0.350 55.951 56.287 0.024 0.000 0.964 94 K CB 0.287 32.803 32.500 0.027 0.000 0.925 94 K HN 0.426 nan 8.250 nan 0.000 0.487 95 K N 0.909 121.311 120.400 0.003 0.000 2.485 95 K HA 0.015 4.354 4.320 0.031 0.000 0.277 95 K C 0.906 177.493 176.600 -0.022 0.000 0.990 95 K CA 0.609 56.891 56.287 -0.007 0.000 0.994 95 K CB 0.190 32.687 32.500 -0.004 0.000 0.906 95 K HN 0.919 nan 8.250 nan 0.000 0.488 96 G N 1.130 109.909 108.800 -0.033 0.000 2.195 96 G HA2 -0.293 3.686 3.960 0.031 0.000 0.246 96 G HA3 -0.293 3.686 3.960 0.031 0.000 0.246 96 G C 0.213 175.060 174.900 -0.089 0.000 0.984 96 G CA 0.547 45.615 45.100 -0.053 0.000 0.633 96 G HN 1.084 nan 8.290 nan 0.000 0.525 97 T N -2.146 112.359 114.554 -0.082 0.000 2.930 97 T HA 0.780 5.148 4.350 0.031 0.000 0.290 97 T C -0.158 174.486 174.700 -0.093 0.000 1.052 97 T CA -0.765 61.254 62.100 -0.135 0.000 1.017 97 T CB 2.610 71.420 68.868 -0.096 0.000 1.137 97 T HN 0.335 nan 8.240 nan 0.000 0.511 98 R N -0.026 120.400 120.500 -0.123 0.000 2.598 98 R HA 0.598 4.957 4.340 0.031 0.000 0.279 98 R C 0.672 177.055 176.300 0.138 0.000 0.984 98 R CA -0.631 55.484 56.100 0.025 0.000 0.999 98 R CB 1.548 31.895 30.300 0.080 0.000 1.114 98 R HN 0.962 nan 8.270 nan 0.000 0.493 99 G N 1.666 110.541 108.800 0.124 0.000 2.503 99 G HA2 0.392 4.370 3.960 0.031 0.000 0.257 99 G HA3 0.392 4.370 3.960 0.031 0.000 0.257 99 G C -0.618 174.374 174.900 0.154 0.000 1.214 99 G CA -0.346 44.831 45.100 0.129 0.000 0.839 99 G HN 0.540 nan 8.290 nan 0.000 0.559 100 I N 0.811 121.447 120.570 0.109 0.000 2.656 100 I HA 0.272 4.461 4.170 0.031 0.000 0.292 100 I C -0.775 175.353 176.117 0.018 0.000 1.144 100 I CA -1.117 60.218 61.300 0.060 0.000 1.038 100 I CB 2.102 40.086 38.000 -0.028 0.000 1.244 100 I HN 0.449 nan 8.210 nan 0.000 0.420 101 N N 7.726 126.456 118.700 0.050 0.000 2.497 101 N HA 0.199 4.958 4.740 0.031 0.000 0.268 101 N C -2.048 173.407 175.510 -0.091 0.000 1.171 101 N CA -1.285 51.739 53.050 -0.044 0.000 0.948 101 N CB 1.810 40.263 38.487 -0.057 0.000 1.069 101 N HN 0.368 nan 8.380 nan 0.000 0.460 102 P HA -0.154 nan 4.420 nan 0.000 0.218 102 P C 1.274 178.606 177.300 0.052 0.000 1.146 102 P CA 0.959 64.005 63.100 -0.090 0.000 0.813 102 P CB 0.194 31.717 31.700 -0.295 0.000 0.778 103 V N -5.586 114.285 119.914 -0.072 0.000 3.380 103 V HA -0.052 4.086 4.120 0.031 0.000 0.268 103 V C 1.276 177.352 176.094 -0.030 0.000 1.168 103 V CA 1.295 63.559 62.300 -0.060 0.000 1.156 103 V CB -1.623 30.099 31.823 -0.169 0.000 0.785 103 V HN 0.011 nan 8.190 nan 0.000 0.487 104 Y N -0.263 120.044 120.300 0.012 0.000 2.457 104 Y HA 0.398 4.967 4.550 0.032 0.000 0.263 104 Y C 2.240 178.099 175.900 -0.070 0.000 1.164 104 Y CA -0.255 57.834 58.100 -0.018 0.000 1.274 104 Y CB -0.114 38.322 38.460 -0.040 0.000 1.097 104 Y HN 0.117 nan 8.280 nan 0.000 0.523 105 V N -0.230 119.713 119.914 0.049 0.000 2.307 105 V HA -0.279 3.860 4.120 0.031 0.000 0.245 105 V C 2.205 178.261 176.094 -0.063 0.000 1.045 105 V CA 1.444 63.662 62.300 -0.138 0.000 1.024 105 V CB -0.372 31.158 31.823 -0.488 0.000 0.651 105 V HN 0.252 nan 8.190 nan 0.000 0.449 106 I N 0.072 120.678 120.570 0.061 0.000 2.226 106 I HA -0.167 4.022 4.170 0.031 0.000 0.245 106 I C 2.605 178.674 176.117 -0.079 0.000 1.100 106 I CA 1.535 62.890 61.300 0.092 0.000 1.374 106 I CB -1.477 36.602 38.000 0.132 0.000 1.057 106 I HN 0.284 nan 8.210 nan 0.000 0.413 107 S N 0.561 116.242 115.700 -0.032 0.000 2.359 107 S HA -0.210 4.279 4.470 0.031 0.000 0.224 107 S C 1.916 176.367 174.600 -0.248 0.000 1.035 107 S CA 1.214 59.346 58.200 -0.112 0.000 1.018 107 S CB -0.195 63.106 63.200 0.169 0.000 0.876 107 S HN 0.467 nan 8.310 nan 0.000 0.448 108 Q N 0.442 120.149 119.800 -0.155 0.000 2.079 108 Q HA -0.011 4.347 4.340 0.031 0.000 0.200 108 Q C 2.486 178.342 176.000 -0.240 0.000 0.974 108 Q CA 1.013 56.698 55.803 -0.198 0.000 0.840 108 Q CB -0.748 27.839 28.738 -0.251 0.000 0.898 108 Q HN 0.439 nan 8.270 nan 0.000 0.430 109 V N 1.328 121.092 119.914 -0.250 0.000 2.307 109 V HA -0.218 3.921 4.120 0.031 0.000 0.245 109 V C 2.463 178.397 176.094 -0.268 0.000 1.045 109 V CA 1.266 63.394 62.300 -0.287 0.000 1.024 109 V CB -0.615 30.957 31.823 -0.418 0.000 0.651 109 V HN 0.265 nan 8.190 nan 0.000 0.449 110 L N 0.562 121.576 121.223 -0.349 0.000 2.127 110 L HA -0.112 4.247 4.340 0.031 0.000 0.211 110 L C 2.510 179.139 176.870 -0.403 0.000 1.089 110 L CA 1.673 56.236 54.840 -0.461 0.000 0.757 110 L CB -1.071 40.487 42.059 -0.834 0.000 0.899 110 L HN 0.502 nan 8.230 nan 0.000 0.434 111 G N -0.579 107.940 108.800 -0.470 0.000 2.598 111 G HA2 -0.180 3.798 3.960 0.031 0.000 0.215 111 G HA3 -0.180 3.798 3.960 0.031 0.000 0.215 111 G C 0.983 175.928 174.900 0.075 0.000 1.131 111 G CA 0.720 45.839 45.100 0.031 0.000 0.785 111 G HN 0.488 nan 8.290 nan 0.000 0.539 112 N N -2.255 116.474 118.700 0.048 0.000 2.036 112 N HA 0.179 4.938 4.740 0.031 0.000 0.228 112 N C -0.649 174.958 175.510 0.161 0.000 1.368 112 N CA -0.318 52.739 53.050 0.012 0.000 0.846 112 N CB 1.150 39.594 38.487 -0.073 0.000 1.145 112 N HN 0.123 nan 8.380 nan 0.000 0.502 113 C N -0.205 119.192 119.300 0.162 0.000 2.614 113 C HA 0.524 5.003 4.460 0.031 0.000 0.320 113 C C 1.571 176.564 174.990 0.005 0.000 1.200 113 C CA -0.602 58.448 59.018 0.054 0.000 1.700 113 C CB 1.791 29.452 27.740 -0.132 0.000 2.275 113 C HN 0.035 nan 8.230 nan 0.000 0.492 114 V N 0.838 120.727 119.914 -0.043 0.000 2.911 114 V HA 0.120 4.259 4.120 0.031 0.000 0.237 114 V C 1.056 177.093 176.094 -0.096 0.000 1.156 114 V CA 0.959 63.183 62.300 -0.126 0.000 1.180 114 V CB 0.040 31.788 31.823 -0.126 0.000 0.932 114 V HN 0.965 nan 8.190 nan 0.000 0.483 115 T N -1.233 113.275 114.554 -0.076 0.000 2.945 115 T HA 0.467 4.835 4.350 0.031 0.000 0.286 115 T C 1.063 175.714 174.700 -0.082 0.000 1.025 115 T CA 0.204 62.266 62.100 -0.064 0.000 1.039 115 T CB 1.912 70.752 68.868 -0.046 0.000 1.068 115 T HN 0.140 nan 8.240 nan 0.000 0.497 116 V N -1.033 118.844 119.914 -0.062 0.000 2.490 116 V HA -0.124 4.015 4.120 0.031 0.000 0.250 116 V C 1.827 177.876 176.094 -0.075 0.000 1.061 116 V CA 1.692 63.950 62.300 -0.071 0.000 1.064 116 V CB -0.986 30.822 31.823 -0.026 0.000 0.670 116 V HN 0.787 nan 8.190 nan 0.000 0.461 117 D N 0.798 121.167 120.400 -0.051 0.000 2.123 117 D HA -0.176 4.483 4.640 0.031 0.000 0.196 117 D C 1.940 178.207 176.300 -0.055 0.000 0.992 117 D CA 1.843 55.817 54.000 -0.044 0.000 0.833 117 D CB -0.415 40.368 40.800 -0.028 0.000 0.954 117 D HN 0.490 nan 8.370 nan 0.000 0.455 118 D N 0.338 120.701 120.400 -0.062 0.000 2.116 118 D HA -0.125 4.534 4.640 0.031 0.000 0.193 118 D C 2.326 178.563 176.300 -0.105 0.000 0.998 118 D CA 0.546 54.508 54.000 -0.065 0.000 0.836 118 D CB -0.361 40.404 40.800 -0.058 0.000 0.951 118 D HN 0.089 nan 8.370 nan 0.000 0.449 119 V N 1.056 120.863 119.914 -0.177 0.000 2.295 119 V HA -0.226 3.912 4.120 0.031 0.000 0.246 119 V C 2.565 178.559 176.094 -0.167 0.000 1.049 119 V CA 1.176 63.309 62.300 -0.278 0.000 1.024 119 V CB -0.398 31.121 31.823 -0.506 0.000 0.648 119 V HN 0.178 nan 8.190 nan 0.000 0.447 120 I N -0.155 120.350 120.570 -0.109 0.000 2.163 120 I HA -0.274 3.914 4.170 0.031 0.000 0.243 120 I C 2.579 178.677 176.117 -0.032 0.000 1.085 120 I CA 1.793 63.062 61.300 -0.052 0.000 1.347 120 I CB -0.356 37.623 38.000 -0.034 0.000 1.044 120 I HN 0.370 nan 8.210 nan 0.000 0.408 121 E N 0.324 120.503 120.200 -0.035 0.000 2.110 121 E HA -0.273 4.096 4.350 0.031 0.000 0.193 121 E C 2.043 178.640 176.600 -0.005 0.000 0.988 121 E CA 1.050 57.438 56.400 -0.019 0.000 0.804 121 E CB 0.028 29.716 29.700 -0.020 0.000 0.745 121 E HN 0.191 nan 8.360 nan 0.000 0.458 122 K N 0.971 121.366 120.400 -0.009 0.000 2.031 122 K HA -0.051 4.288 4.320 0.031 0.000 0.205 122 K C 1.829 178.513 176.600 0.139 0.000 1.049 122 K CA 0.833 57.147 56.287 0.046 0.000 0.939 122 K CB -0.239 32.250 32.500 -0.018 0.000 0.717 122 K HN 0.037 nan 8.250 nan 0.000 0.438 123 L N 1.675 122.939 121.223 0.068 0.000 2.353 123 L HA -0.135 4.223 4.340 0.031 0.000 0.220 123 L C 1.883 178.834 176.870 0.135 0.000 1.133 123 L CA 2.113 57.030 54.840 0.128 0.000 0.798 123 L CB -1.372 40.706 42.059 0.031 0.000 0.922 123 L HN 0.539 nan 8.230 nan 0.000 0.445 124 T N -4.025 110.564 114.554 0.058 0.000 3.007 124 T HA -0.098 4.270 4.350 0.031 0.000 0.270 124 T C 1.661 176.319 174.700 -0.070 0.000 1.107 124 T CA 1.034 63.138 62.100 0.007 0.000 1.118 124 T CB -0.306 68.556 68.868 -0.011 0.000 0.889 124 T HN 0.415 nan 8.240 nan 0.000 0.506 125 S N -0.496 115.099 115.700 -0.175 0.000 2.634 125 S HA 0.318 4.807 4.470 0.031 0.000 0.221 125 S C -0.463 173.609 174.600 -0.880 0.000 0.952 125 S CA -0.964 56.942 58.200 -0.491 0.000 0.930 125 S CB -0.611 62.246 63.200 -0.572 0.000 0.780 125 S HN 0.591 nan 8.310 nan 0.000 0.498 126 Y N 0.402 120.697 120.300 -0.008 0.000 2.545 126 Y HA 0.607 5.175 4.550 0.031 0.000 0.348 126 Y C 0.104 176.015 175.900 0.018 0.000 1.002 126 Y CA -1.082 57.017 58.100 -0.001 0.000 1.039 126 Y CB 1.887 40.338 38.460 -0.016 0.000 1.271 126 Y HN -0.100 nan 8.280 nan 0.000 0.467 127 T N 3.582 118.241 114.554 0.174 0.000 2.786 127 T HA 0.455 4.824 4.350 0.031 0.000 0.283 127 T C -0.418 174.365 174.700 0.138 0.000 0.992 127 T CA -0.713 61.470 62.100 0.138 0.000 0.954 127 T CB 0.436 69.363 68.868 0.099 0.000 0.934 127 T HN 0.371 nan 8.240 nan 0.000 0.440 128 L N 4.194 125.502 121.223 0.141 0.000 2.462 128 L HA 0.328 4.687 4.340 0.031 0.000 0.272 128 L C -0.041 176.866 176.870 0.062 0.000 1.166 128 L CA -0.149 54.731 54.840 0.067 0.000 0.880 128 L CB 0.157 42.281 42.059 0.108 0.000 1.142 128 L HN 0.381 nan 8.230 nan 0.000 0.473 129 L N 3.168 124.379 121.223 -0.020 0.000 2.334 129 L HA 0.328 4.686 4.340 0.031 0.000 0.270 129 L C 0.428 177.291 176.870 -0.012 0.000 1.018 129 L CA -0.712 54.149 54.840 0.035 0.000 0.811 129 L CB 1.334 43.420 42.059 0.046 0.000 1.271 129 L HN 0.474 nan 8.230 nan 0.000 0.443 130 N N 1.214 119.988 118.700 0.124 0.000 3.105 130 N HA -0.022 4.737 4.740 0.031 0.000 0.309 130 N C -0.320 175.246 175.510 0.093 0.000 1.291 130 N CA 0.055 53.207 53.050 0.169 0.000 1.153 130 N CB -0.001 38.613 38.487 0.211 0.000 1.447 130 N HN 0.423 nan 8.380 nan 0.000 0.555 131 E N 0.510 120.726 120.200 0.027 0.000 2.227 131 E HA 0.425 4.793 4.350 0.031 0.000 0.282 131 E C -0.250 176.362 176.600 0.019 0.000 1.015 131 E CA -0.770 55.646 56.400 0.027 0.000 0.823 131 E CB 0.937 30.645 29.700 0.013 0.000 1.081 131 E HN 0.345 nan 8.360 nan 0.000 0.396 132 A N 4.090 126.934 122.820 0.040 0.000 2.292 132 A HA 0.316 4.655 4.320 0.031 0.000 0.265 132 A C -0.195 177.371 177.584 -0.030 0.000 1.133 132 A CA -0.096 51.960 52.037 0.032 0.000 0.807 132 A CB 0.194 19.235 19.000 0.068 0.000 1.102 132 A HN 0.867 nan 8.150 nan 0.000 0.502 133 N N -2.541 116.121 118.700 -0.063 0.000 2.396 133 N HA 0.439 5.197 4.740 0.031 0.000 0.275 133 N C -0.331 175.137 175.510 -0.070 0.000 1.218 133 N CA -0.717 52.282 53.050 -0.086 0.000 0.812 133 N CB 0.951 39.350 38.487 -0.148 0.000 1.592 133 N HN 0.264 nan 8.380 nan 0.000 0.480 134 I N 0.747 121.290 120.570 -0.045 0.000 2.546 134 I HA -0.050 4.139 4.170 0.031 0.000 0.255 134 I C 1.468 177.565 176.117 -0.033 0.000 1.163 134 I CA 0.657 61.943 61.300 -0.024 0.000 1.457 134 I CB -0.180 37.816 38.000 -0.006 0.000 1.092 134 I HN 0.601 nan 8.210 nan 0.000 0.434 135 I N -0.045 120.493 120.570 -0.053 0.000 2.179 135 I HA -0.301 3.888 4.170 0.031 0.000 0.242 135 I C 1.991 178.071 176.117 -0.062 0.000 1.088 135 I CA 1.653 62.927 61.300 -0.044 0.000 1.357 135 I CB -0.262 37.713 38.000 -0.042 0.000 1.051 135 I HN 0.170 nan 8.210 nan 0.000 0.409 136 L N -1.015 120.112 121.223 -0.159 0.000 2.537 136 L HA 0.366 4.725 4.340 0.031 0.000 0.224 136 L C 1.682 178.415 176.870 -0.229 0.000 1.065 136 L CA 0.649 55.324 54.840 -0.276 0.000 0.860 136 L CB 0.116 41.775 42.059 -0.667 0.000 1.086 136 L HN 0.431 nan 8.230 nan 0.000 0.482 137 G N 0.958 109.669 108.800 -0.148 0.000 2.176 137 G HA2 -0.278 3.701 3.960 0.031 0.000 0.232 137 G HA3 -0.278 3.701 3.960 0.031 0.000 0.232 137 G C 0.096 175.092 174.900 0.161 0.000 0.986 137 G CA 0.187 45.312 45.100 0.042 0.000 0.643 137 G HN 0.348 nan 8.290 nan 0.000 0.522 138 F N -2.334 117.660 119.950 0.073 0.000 2.741 138 F HA 0.813 5.359 4.527 0.032 0.000 0.311 138 F C -0.217 175.636 175.800 0.088 0.000 1.149 138 F CA -1.501 56.547 58.000 0.080 0.000 0.930 138 F CB 0.747 39.801 39.000 0.091 0.000 1.312 138 F HN 0.734 nan 8.300 nan 0.000 0.450 139 A N 2.988 125.992 122.820 0.307 0.000 2.396 139 A HA 0.627 4.966 4.320 0.031 0.000 0.279 139 A C -2.514 175.344 177.584 0.456 0.000 1.165 139 A CA -1.508 50.666 52.037 0.227 0.000 0.824 139 A CB -0.654 18.475 19.000 0.214 0.000 1.100 139 A HN 0.519 nan 8.150 nan 0.000 0.516 140 P HA 0.241 nan 4.420 nan 0.000 0.275 140 P C -2.853 174.566 177.300 0.198 0.000 1.228 140 P CA -1.507 61.802 63.100 0.348 0.000 0.786 140 P CB 0.321 32.149 31.700 0.213 0.000 0.927 141 P HA 0.257 nan 4.420 nan 0.000 0.276 141 P C -0.718 176.457 177.300 -0.208 0.000 1.253 141 P CA 0.392 63.402 63.100 -0.150 0.000 0.766 141 P CB 0.600 32.120 31.700 -0.301 0.000 0.845 142 L N 4.273 125.538 121.223 0.071 0.000 2.371 142 L HA 0.568 4.927 4.340 0.031 0.000 0.262 142 L C 0.619 177.406 176.870 -0.138 0.000 1.006 142 L CA -0.885 53.914 54.840 -0.069 0.000 0.818 142 L CB 2.255 44.219 42.059 -0.159 0.000 1.354 142 L HN 0.586 nan 8.230 nan 0.000 0.415 143 H N -0.834 117.927 119.070 -0.515 0.000 2.908 143 H HA 0.714 5.289 4.556 0.032 0.000 0.350 143 H C -1.825 173.033 175.328 -0.784 0.000 1.217 143 H CA -1.022 54.596 56.048 -0.718 0.000 1.168 143 H CB 2.015 31.279 29.762 -0.830 0.000 1.891 143 H HN 0.347 nan 8.280 nan 0.000 0.566 144 Y N -0.506 119.725 120.300 -0.115 0.000 2.492 144 Y HA 0.438 5.007 4.550 0.032 0.000 0.346 144 Y C -0.061 175.637 175.900 -0.337 0.000 0.997 144 Y CA -0.879 57.095 58.100 -0.211 0.000 1.025 144 Y CB 2.770 41.213 38.460 -0.029 0.000 1.263 144 Y HN 0.809 nan 8.280 nan 0.000 0.454 145 T N 2.632 116.945 114.554 -0.402 0.000 2.893 145 T HA 0.804 5.173 4.350 0.031 0.000 0.291 145 T C -1.694 172.504 174.700 -0.836 0.000 1.028 145 T CA -0.525 61.329 62.100 -0.410 0.000 0.995 145 T CB 0.462 69.170 68.868 -0.267 0.000 1.051 145 T HN 0.377 nan 8.240 nan 0.000 0.470 146 F N 1.274 121.100 119.950 -0.207 0.000 2.578 146 F HA 0.596 5.142 4.527 0.031 0.000 0.311 146 F C 0.224 175.888 175.800 -0.227 0.000 1.094 146 F CA -0.691 57.161 58.000 -0.247 0.000 0.923 146 F CB 2.890 41.796 39.000 -0.156 0.000 1.230 146 F HN 0.401 nan 8.300 nan 0.000 0.450 147 T N 1.527 116.038 114.554 -0.073 0.000 2.879 147 T HA 0.407 4.776 4.350 0.031 0.000 0.290 147 T C -1.026 173.673 174.700 -0.002 0.000 0.993 147 T CA -0.861 61.218 62.100 -0.036 0.000 0.975 147 T CB 1.497 70.339 68.868 -0.043 0.000 0.981 147 T HN 0.595 nan 8.240 nan 0.000 0.439 148 D N 1.806 122.209 120.400 0.006 0.000 2.539 148 D HA 0.568 5.227 4.640 0.031 0.000 0.276 148 D C 1.493 177.795 176.300 0.004 0.000 1.206 148 D CA -0.743 53.256 54.000 -0.002 0.000 1.081 148 D CB 0.273 41.062 40.800 -0.020 0.000 1.142 148 D HN 0.415 nan 8.370 nan 0.000 0.595 149 A N -0.463 122.354 122.820 -0.005 0.000 2.070 149 A HA -0.092 4.247 4.320 0.031 0.000 0.220 149 A C 1.980 179.567 177.584 0.005 0.000 1.159 149 A CA 1.981 54.020 52.037 0.002 0.000 0.656 149 A CB -1.086 17.908 19.000 -0.010 0.000 0.800 149 A HN 0.594 nan 8.150 nan 0.000 0.453 150 S N -2.120 113.580 115.700 0.001 0.000 2.527 150 S HA 0.348 4.837 4.470 0.031 0.000 0.222 150 S C 1.472 176.077 174.600 0.008 0.000 0.985 150 S CA 1.189 59.391 58.200 0.002 0.000 0.921 150 S CB -0.190 63.009 63.200 -0.002 0.000 0.772 150 S HN 1.869 nan 8.310 nan 0.000 0.529 151 G N 0.648 109.455 108.800 0.013 0.000 2.176 151 G HA2 -0.257 3.721 3.960 0.031 0.000 0.232 151 G HA3 -0.257 3.721 3.960 0.031 0.000 0.232 151 G C -0.185 174.725 174.900 0.016 0.000 0.986 151 G CA 0.140 45.251 45.100 0.019 0.000 0.643 151 G HN 0.698 nan 8.290 nan 0.000 0.522 152 E N 0.984 121.189 120.200 0.009 0.000 2.360 152 E HA 0.539 4.908 4.350 0.031 0.000 0.269 152 E C -0.137 176.467 176.600 0.006 0.000 1.022 152 E CA 0.064 56.468 56.400 0.006 0.000 0.887 152 E CB 0.438 30.139 29.700 0.002 0.000 0.990 152 E HN 0.175 nan 8.360 nan 0.000 0.426 153 S N 3.421 119.121 115.700 0.001 0.000 2.532 153 S HA 0.586 5.075 4.470 0.031 0.000 0.301 153 S C -0.422 174.162 174.600 -0.025 0.000 1.083 153 S CA -0.759 57.435 58.200 -0.011 0.000 1.025 153 S CB 0.862 64.053 63.200 -0.013 0.000 1.056 153 S HN 0.530 nan 8.310 nan 0.000 0.494 154 I N -1.082 119.480 120.570 -0.013 0.000 2.828 154 I HA 0.853 5.042 4.170 0.031 0.000 0.302 154 I C -1.310 174.786 176.117 -0.034 0.000 1.101 154 I CA -1.134 60.157 61.300 -0.016 0.000 1.031 154 I CB 1.910 39.933 38.000 0.039 0.000 1.231 154 I HN 0.282 nan 8.210 nan 0.000 0.427 155 V N 5.224 125.097 119.914 -0.069 0.000 2.604 155 V HA 0.536 4.675 4.120 0.031 0.000 0.305 155 V C -0.296 175.848 176.094 0.082 0.000 1.043 155 V CA -0.500 61.768 62.300 -0.053 0.000 0.888 155 V CB 1.928 33.640 31.823 -0.185 0.000 0.995 155 V HN 0.481 nan 8.190 nan 0.000 0.429 156 I N 3.923 124.576 120.570 0.138 0.000 2.410 156 I HA 0.526 4.714 4.170 0.031 0.000 0.286 156 I C -0.281 175.972 176.117 0.228 0.000 1.009 156 I CA -0.382 61.047 61.300 0.216 0.000 1.111 156 I CB 1.853 40.028 38.000 0.292 0.000 1.262 156 I HN 0.678 nan 8.210 nan 0.000 0.443 157 E N 7.788 128.109 120.200 0.200 0.000 2.191 157 E HA 0.339 4.707 4.350 0.031 0.000 0.263 157 E C -2.418 174.356 176.600 0.290 0.000 0.881 157 E CA -1.727 54.762 56.400 0.148 0.000 0.757 157 E CB 2.416 32.164 29.700 0.080 0.000 1.147 157 E HN 0.275 nan 8.360 nan 0.000 0.414 158 P HA 0.133 nan 4.420 nan 0.000 0.247 158 P C -0.916 176.579 177.300 0.324 0.000 1.756 158 P CA -0.248 63.067 63.100 0.359 0.000 1.117 158 P CB 0.373 32.347 31.700 0.458 0.000 1.869 159 D N 1.515 122.092 120.400 0.295 0.000 2.387 159 D HA 0.071 4.730 4.640 0.031 0.000 0.251 159 D C 1.455 177.841 176.300 0.144 0.000 1.141 159 D CA -0.489 53.665 54.000 0.257 0.000 0.987 159 D CB 1.395 42.360 40.800 0.274 0.000 1.116 159 D HN 0.136 nan 8.370 nan 0.000 0.491 160 K N -0.168 120.287 120.400 0.091 0.000 2.113 160 K HA -0.180 4.159 4.320 0.031 0.000 0.208 160 K C 1.417 178.053 176.600 0.061 0.000 1.047 160 K CA 1.729 58.040 56.287 0.040 0.000 0.928 160 K CB -0.095 32.403 32.500 -0.004 0.000 0.716 160 K HN 0.529 nan 8.250 nan 0.000 0.446 161 T N -2.520 112.084 114.554 0.084 0.000 3.118 161 T HA 0.270 4.639 4.350 0.031 0.000 0.260 161 T C 0.807 175.558 174.700 0.085 0.000 1.139 161 T CA 0.235 62.382 62.100 0.078 0.000 1.085 161 T CB 0.221 69.139 68.868 0.083 0.000 0.934 161 T HN 0.461 nan 8.240 nan 0.000 0.518 162 G N 0.940 109.804 108.800 0.107 0.000 2.354 162 G HA2 0.160 4.139 3.960 0.031 0.000 0.582 162 G HA3 0.160 4.139 3.960 0.031 0.000 0.582 162 G C -1.166 173.820 174.900 0.144 0.000 1.316 162 G CA -0.921 44.248 45.100 0.114 0.000 0.995 162 G HN 0.248 nan 8.290 nan 0.000 0.573 163 I N 1.469 122.125 120.570 0.142 0.000 2.587 163 I HA 0.226 4.414 4.170 0.031 0.000 0.284 163 I C 0.906 177.101 176.117 0.130 0.000 1.134 163 I CA 0.580 61.975 61.300 0.159 0.000 1.410 163 I CB 0.208 38.294 38.000 0.144 0.000 1.392 163 I HN 0.441 nan 8.210 nan 0.000 0.545 164 T N 7.485 122.133 114.554 0.157 0.000 2.771 164 T HA 0.540 4.909 4.350 0.031 0.000 0.281 164 T C 0.187 174.943 174.700 0.093 0.000 0.982 164 T CA -0.454 61.714 62.100 0.115 0.000 0.978 164 T CB 1.552 70.532 68.868 0.187 0.000 0.930 164 T HN 0.187 nan 8.240 nan 0.000 0.447 165 I N 3.785 124.340 120.570 -0.025 0.000 2.378 165 I HA 0.310 4.499 4.170 0.031 0.000 0.291 165 I C 0.028 176.029 176.117 -0.193 0.000 0.992 165 I CA -0.674 60.612 61.300 -0.023 0.000 1.154 165 I CB 1.425 39.416 38.000 -0.016 0.000 1.315 165 I HN 0.592 nan 8.210 nan 0.000 0.448 166 H N 6.200 125.275 119.070 0.008 0.000 2.511 166 H HA 0.464 5.038 4.556 0.031 0.000 0.328 166 H C -0.318 174.960 175.328 -0.084 0.000 1.044 166 H CA -0.615 55.413 56.048 -0.033 0.000 1.212 166 H CB 1.977 31.677 29.762 -0.103 0.000 1.428 166 H HN 0.422 nan 8.280 nan 0.000 0.483 167 R N 1.710 122.234 120.500 0.041 0.000 2.536 167 R HA 0.220 4.579 4.340 0.031 0.000 0.279 167 R C 0.286 176.598 176.300 0.021 0.000 1.001 167 R CA -0.952 55.157 56.100 0.015 0.000 1.027 167 R CB 1.380 31.687 30.300 0.011 0.000 1.096 167 R HN 0.572 nan 8.270 nan 0.000 0.502 168 K N 0.544 120.948 120.400 0.007 0.000 3.278 168 K HA -0.200 4.139 4.320 0.031 0.000 0.270 168 K C 0.114 176.730 176.600 0.026 0.000 0.955 168 K CA 1.134 57.431 56.287 0.016 0.000 0.723 168 K CB -1.666 30.851 32.500 0.028 0.000 1.382 168 K HN 0.939 nan 8.250 nan 0.000 0.461 169 T N -2.180 112.362 114.554 -0.020 0.000 2.771 169 T HA 0.401 4.770 4.350 0.031 0.000 0.290 169 T C 1.651 176.396 174.700 0.075 0.000 1.005 169 T CA -0.233 61.859 62.100 -0.012 0.000 0.944 169 T CB 0.692 69.358 68.868 -0.336 0.000 1.147 169 T HN 0.367 nan 8.240 nan 0.000 0.534 170 I N -2.314 118.369 120.570 0.188 0.000 3.444 170 I HA 0.392 4.581 4.170 0.031 0.000 0.287 170 I C 1.333 177.480 176.117 0.049 0.000 1.302 170 I CA 0.046 61.413 61.300 0.112 0.000 1.368 170 I CB -1.193 36.877 38.000 0.117 0.000 1.048 170 I HN 1.013 nan 8.210 nan 0.000 0.487 171 G N 1.436 110.265 108.800 0.049 0.000 2.298 171 G HA2 -0.163 3.816 3.960 0.031 0.000 0.287 171 G HA3 -0.163 3.816 3.960 0.031 0.000 0.287 171 G C -0.248 174.653 174.900 0.001 0.000 1.075 171 G CA 0.208 45.328 45.100 0.033 0.000 0.960 171 G HN 0.425 nan 8.290 nan 0.000 0.502 172 V N 0.626 120.526 119.914 -0.024 0.000 2.808 172 V HA 0.869 5.008 4.120 0.031 0.000 0.308 172 V C 0.046 176.072 176.094 -0.113 0.000 1.099 172 V CA -0.575 61.592 62.300 -0.222 0.000 0.920 172 V CB 2.302 33.744 31.823 -0.635 0.000 1.014 172 V HN 0.618 nan 8.190 nan 0.000 0.425 173 M N 3.500 123.042 119.600 -0.097 0.000 2.365 173 M HA 0.543 5.042 4.480 0.031 0.000 0.288 173 M C -0.143 176.199 176.300 0.071 0.000 1.152 173 M CA -0.116 55.243 55.300 0.098 0.000 0.948 173 M CB 2.521 35.134 32.600 0.021 0.000 1.729 173 M HN 0.962 nan 8.290 nan 0.000 0.487 174 T N 1.100 115.777 114.554 0.205 0.000 1.594 174 T HA 0.904 5.273 4.350 0.031 0.000 0.179 174 T C 0.323 175.237 174.700 0.356 0.000 0.686 174 T CA 0.296 62.512 62.100 0.193 0.000 1.183 174 T CB 0.273 69.235 68.868 0.157 0.000 3.378 174 T HN 0.770 nan 8.240 nan 0.000 0.412 175 A N 0.854 123.872 122.820 0.329 0.000 3.837 175 A HA 0.828 5.167 4.320 0.031 0.000 0.159 175 A C 0.302 178.090 177.584 0.340 0.000 1.157 175 A CA -0.574 51.670 52.037 0.345 0.000 0.890 175 A CB 0.141 19.310 19.000 0.282 0.000 1.553 175 A HN 0.664 nan 8.150 nan 0.000 0.642 176 S N 1.789 117.617 115.700 0.214 0.000 2.584 176 S HA 0.404 4.893 4.470 0.031 0.000 0.270 176 S C -2.031 172.564 174.600 -0.008 0.000 1.346 176 S CA -0.624 57.585 58.200 0.014 0.000 1.018 176 S CB 0.248 63.432 63.200 -0.025 0.000 0.899 176 S HN 0.543 nan 8.310 nan 0.000 0.542 177 P HA 0.265 nan 4.420 nan 0.000 0.318 177 P C 0.365 177.399 177.300 -0.442 0.000 1.309 177 P CA -0.448 62.061 63.100 -0.985 0.000 0.736 177 P CB -0.109 30.918 31.700 -1.121 0.000 1.440 178 G N -2.064 106.455 108.800 -0.468 0.000 2.651 178 G HA2 0.011 3.990 3.960 0.031 0.000 0.260 178 G HA3 0.011 3.990 3.960 0.031 0.000 0.260 178 G C 0.236 175.218 174.900 0.136 0.000 1.216 178 G CA -0.209 44.933 45.100 0.070 0.000 0.913 178 G HN 0.489 nan 8.290 nan 0.000 0.535 179 Y N -0.407 119.922 120.300 0.048 0.000 2.242 179 Y HA -0.110 4.461 4.550 0.036 0.000 0.291 179 Y C 2.688 178.474 175.900 -0.190 0.000 1.137 179 Y CA 2.329 60.396 58.100 -0.055 0.000 1.181 179 Y CB 0.066 38.415 38.460 -0.184 0.000 0.989 179 Y HN 0.624 nan 8.280 nan 0.000 0.527 180 E N -0.325 119.702 120.200 -0.289 0.000 2.153 180 E HA -0.265 4.103 4.350 0.031 0.000 0.194 180 E C 1.931 178.395 176.600 -0.227 0.000 0.988 180 E CA 1.725 57.987 56.400 -0.230 0.000 0.811 180 E CB -0.752 28.991 29.700 0.071 0.000 0.746 180 E HN 0.643 nan 8.360 nan 0.000 0.466 181 W N 0.329 121.440 121.300 -0.315 0.000 2.358 181 W HA -0.182 4.474 4.660 -0.007 0.000 0.303 181 W C 2.142 178.378 176.519 -0.472 0.000 1.208 181 W CA 2.041 59.178 57.345 -0.347 0.000 1.274 181 W CB -0.199 29.029 29.460 -0.387 0.000 1.138 181 W HN 0.210 nan 8.180 nan 0.000 0.515 182 H N -0.556 118.331 119.070 -0.304 0.000 2.357 182 H HA -0.148 4.431 4.556 0.039 0.000 0.301 182 H C 2.047 176.892 175.328 -0.804 0.000 1.082 182 H CA 1.937 57.547 56.048 -0.731 0.000 1.342 182 H CB -0.740 28.030 29.762 -1.653 0.000 1.389 182 H HN 0.362 nan 8.280 nan 0.000 0.511 183 Q N 0.296 119.694 119.800 -0.669 0.000 2.124 183 Q HA -0.112 4.247 4.340 0.031 0.000 0.202 183 Q C 1.884 177.713 176.000 -0.284 0.000 0.977 183 Q CA 1.647 57.188 55.803 -0.437 0.000 0.850 183 Q CB 0.239 28.687 28.738 -0.483 0.000 0.901 183 Q HN 0.294 nan 8.270 nan 0.000 0.429 184 T N 0.511 114.846 114.554 -0.365 0.000 2.777 184 T HA -0.141 4.228 4.350 0.031 0.000 0.266 184 T C 1.470 175.946 174.700 -0.373 0.000 1.040 184 T CA 1.238 63.137 62.100 -0.335 0.000 1.141 184 T CB -0.362 68.272 68.868 -0.389 0.000 0.868 184 T HN 0.444 nan 8.240 nan 0.000 0.444 185 N N 0.822 119.169 118.700 -0.588 0.000 2.205 185 N HA -0.089 4.670 4.740 0.031 0.000 0.186 185 N C 1.852 177.360 175.510 -0.004 0.000 1.015 185 N CA 0.781 53.562 53.050 -0.448 0.000 0.862 185 N CB -0.199 37.843 38.487 -0.742 0.000 0.986 185 N HN 0.353 nan 8.380 nan 0.000 0.429 186 L N 0.697 121.939 121.223 0.033 0.000 2.137 186 L HA -0.198 4.161 4.340 0.031 0.000 0.213 186 L C 2.452 179.480 176.870 0.263 0.000 1.085 186 L CA 1.282 56.273 54.840 0.251 0.000 0.760 186 L CB -0.338 41.803 42.059 0.137 0.000 0.893 186 L HN 0.198 nan 8.230 nan 0.000 0.434 187 R N -0.303 120.244 120.500 0.079 0.000 2.148 187 R HA -0.050 4.308 4.340 0.031 0.000 0.227 187 R C 2.279 178.573 176.300 -0.010 0.000 1.103 187 R CA 0.972 57.096 56.100 0.040 0.000 0.983 187 R CB -0.335 29.946 30.300 -0.032 0.000 0.874 187 R HN 0.328 nan 8.270 nan 0.000 0.451 188 A N -0.246 122.527 122.820 -0.078 0.000 2.168 188 A HA -0.089 4.250 4.320 0.031 0.000 0.215 188 A C 0.635 177.847 177.584 -0.621 0.000 1.152 188 A CA 0.852 52.679 52.037 -0.351 0.000 0.716 188 A CB -0.086 18.636 19.000 -0.463 0.000 0.794 188 A HN 0.341 nan 8.150 nan 0.000 0.465 189 Y N -0.787 119.479 120.300 -0.058 0.000 2.682 189 Y HA 0.237 4.803 4.550 0.026 0.000 0.251 189 Y C 1.536 177.309 175.900 -0.211 0.000 1.172 189 Y CA -0.490 57.485 58.100 -0.208 0.000 1.186 189 Y CB -0.098 38.140 38.460 -0.369 0.000 1.216 189 Y HN 0.414 nan 8.280 nan 0.000 0.540 190 I N -2.991 117.643 120.570 0.107 0.000 2.756 190 I HA 0.027 4.216 4.170 0.031 0.000 0.262 190 I C 1.919 178.112 176.117 0.126 0.000 1.225 190 I CA 1.465 62.896 61.300 0.218 0.000 1.472 190 I CB -0.289 37.818 38.000 0.179 0.000 1.094 190 I HN 0.195 nan 8.210 nan 0.000 0.454 191 G N 1.437 110.246 108.800 0.016 0.000 2.848 191 G HA2 0.128 4.106 3.960 0.031 0.000 0.208 191 G HA3 0.128 4.106 3.960 0.031 0.000 0.208 191 G C 0.637 175.530 174.900 -0.011 0.000 1.152 191 G CA -0.092 45.011 45.100 0.003 0.000 0.789 191 G HN 0.255 nan 8.290 nan 0.000 0.531 192 V N 2.260 122.136 119.914 -0.065 0.000 2.387 192 V HA 0.447 4.585 4.120 0.031 0.000 0.260 192 V C 0.628 176.763 176.094 0.069 0.000 1.054 192 V CA 0.304 62.558 62.300 -0.076 0.000 0.967 192 V CB 0.097 31.714 31.823 -0.344 0.000 1.036 192 V HN 0.417 nan 8.190 nan 0.000 0.481 193 T N 2.934 117.495 114.554 0.013 0.000 2.841 193 T HA 0.522 4.891 4.350 0.031 0.000 0.296 193 T C -2.490 172.067 174.700 -0.238 0.000 1.166 193 T CA -1.862 60.113 62.100 -0.208 0.000 1.007 193 T CB 2.353 71.127 68.868 -0.156 0.000 1.253 193 T HN 0.253 nan 8.240 nan 0.000 0.511 194 P HA 0.142 nan 4.420 nan 0.000 0.233 194 P C -0.305 176.905 177.300 -0.151 0.000 1.167 194 P CA 0.317 63.261 63.100 -0.259 0.000 0.770 194 P CB -0.178 31.346 31.700 -0.293 0.000 0.837 195 N N 0.643 119.264 118.700 -0.132 0.000 2.479 195 N HA 0.260 5.019 4.740 0.031 0.000 0.285 195 N C -2.518 172.957 175.510 -0.058 0.000 1.075 195 N CA -1.824 51.179 53.050 -0.079 0.000 0.967 195 N CB 0.167 38.617 38.487 -0.062 0.000 1.137 195 N HN 0.025 nan 8.380 nan 0.000 0.472 196 P HA 0.161 nan 4.420 nan 0.000 0.275 196 P C -2.433 174.843 177.300 -0.040 0.000 1.228 196 P CA -0.983 62.091 63.100 -0.043 0.000 0.786 196 P CB -0.147 31.529 31.700 -0.039 0.000 0.927 197 P HA 0.157 nan 4.420 nan 0.000 0.272 197 P C -0.305 176.971 177.300 -0.039 0.000 1.223 197 P CA -0.150 62.926 63.100 -0.041 0.000 0.784 197 P CB 0.702 32.372 31.700 -0.051 0.000 0.923 198 Q N 0.679 120.460 119.800 -0.033 0.000 2.373 198 Q HA 0.112 4.471 4.340 0.031 0.000 0.255 198 Q C -0.045 175.935 176.000 -0.034 0.000 0.980 198 Q CA -0.261 55.525 55.803 -0.029 0.000 0.882 198 Q CB 0.271 28.995 28.738 -0.023 0.000 1.249 198 Q HN 0.410 nan 8.270 nan 0.000 0.438 199 D N 1.394 121.776 120.400 -0.030 0.000 2.419 199 D HA 0.169 4.828 4.640 0.031 0.000 0.236 199 D C 0.034 176.318 176.300 -0.028 0.000 1.165 199 D CA 0.455 54.436 54.000 -0.031 0.000 0.882 199 D CB 0.394 41.180 40.800 -0.023 0.000 1.201 199 D HN 0.419 nan 8.370 nan 0.000 0.443 200 I N -3.343 117.210 120.570 -0.029 0.000 3.239 200 I HA 0.555 4.744 4.170 0.031 0.000 0.314 200 I C -0.746 175.359 176.117 -0.019 0.000 1.126 200 I CA -1.179 60.107 61.300 -0.024 0.000 0.973 200 I CB 1.880 39.864 38.000 -0.028 0.000 1.252 200 I HN 0.047 nan 8.210 nan 0.000 0.463 201 M N 2.337 121.928 119.600 -0.016 0.000 2.535 201 M HA 0.543 5.042 4.480 0.031 0.000 0.314 201 M C -1.183 175.110 176.300 -0.011 0.000 1.153 201 M CA -0.542 54.751 55.300 -0.012 0.000 0.924 201 M CB 2.484 35.079 32.600 -0.009 0.000 1.710 201 M HN 0.529 nan 8.290 nan 0.000 0.451 202 M N 1.882 121.477 119.600 -0.009 0.000 2.085 202 M HA 0.410 4.909 4.480 0.031 0.000 0.309 202 M C 0.560 176.857 176.300 -0.004 0.000 0.947 202 M CA -0.081 55.215 55.300 -0.007 0.000 0.918 202 M CB 1.543 34.139 32.600 -0.007 0.000 1.504 202 M HN 1.033 nan 8.290 nan 0.000 0.420 203 G N 2.935 111.733 108.800 -0.004 0.000 2.622 203 G HA2 -0.295 3.684 3.960 0.031 0.000 0.307 203 G HA3 -0.295 3.684 3.960 0.031 0.000 0.307 203 G C 0.164 175.063 174.900 -0.002 0.000 1.226 203 G CA 0.543 45.642 45.100 -0.003 0.000 0.997 203 G HN 0.685 nan 8.290 nan 0.000 0.551 204 D N 0.412 120.811 120.400 -0.001 0.000 2.328 204 D HA 0.309 4.968 4.640 0.031 0.000 0.221 204 D C 0.719 177.020 176.300 0.001 0.000 1.072 204 D CA 0.009 54.009 54.000 -0.000 0.000 0.850 204 D CB 0.199 40.999 40.800 0.000 0.000 0.922 204 D HN 0.309 nan 8.370 nan 0.000 0.516 205 L N 1.449 122.672 121.223 0.001 0.000 2.265 205 L HA 0.233 4.591 4.340 0.031 0.000 0.288 205 L C -0.241 176.629 176.870 -0.001 0.000 1.058 205 L CA -0.267 54.575 54.840 0.002 0.000 0.809 205 L CB 0.823 42.885 42.059 0.004 0.000 1.179 205 L HN -0.210 nan 8.230 nan 0.000 0.429 206 D N 5.855 126.256 120.400 0.001 0.000 2.255 206 D HA 0.361 5.019 4.640 0.031 0.000 0.249 206 D C -0.638 175.660 176.300 -0.003 0.000 1.078 206 D CA 0.115 54.113 54.000 -0.003 0.000 0.896 206 D CB 1.716 42.516 40.800 -0.001 0.000 1.194 206 D HN 0.443 nan 8.370 nan 0.000 0.429 207 L N 1.595 122.810 121.223 -0.013 0.000 2.372 207 L HA 0.331 4.690 4.340 0.031 0.000 0.274 207 L C 0.246 177.094 176.870 -0.037 0.000 0.988 207 L CA -0.402 54.424 54.840 -0.024 0.000 0.833 207 L CB 2.187 44.225 42.059 -0.036 0.000 1.236 207 L HN 0.202 nan 8.230 nan 0.000 0.410 208 T N 2.557 117.089 114.554 -0.036 0.000 2.916 208 T HA 0.667 5.036 4.350 0.031 0.000 0.292 208 T C -2.456 172.193 174.700 -0.085 0.000 1.055 208 T CA -1.360 60.714 62.100 -0.044 0.000 1.009 208 T CB 1.790 70.650 68.868 -0.013 0.000 1.118 208 T HN 0.284 nan 8.240 nan 0.000 0.497 209 P HA 0.220 nan 4.420 nan 0.000 0.271 209 P C 0.328 177.604 177.300 -0.040 0.000 1.233 209 P CA -0.303 62.695 63.100 -0.170 0.000 0.789 209 P CB 0.235 31.873 31.700 -0.103 0.000 0.951 210 F N -0.314 119.631 119.950 -0.007 0.000 2.293 210 F HA 0.102 4.648 4.527 0.031 0.000 0.300 210 F C 1.849 177.643 175.800 -0.010 0.000 1.086 210 F CA 1.513 59.508 58.000 -0.007 0.000 1.375 210 F CB -0.995 38.002 39.000 -0.005 0.000 1.045 210 F HN 0.505 nan 8.300 nan 0.000 0.516 211 G N -1.882 107.020 108.800 0.169 0.000 3.218 211 G HA2 0.277 4.256 3.960 0.031 0.000 0.143 211 G HA3 0.277 4.256 3.960 0.031 0.000 0.143 211 G C -0.615 174.309 174.900 0.040 0.000 1.220 211 G CA -0.449 44.705 45.100 0.089 0.000 1.382 211 G HN -0.107 nan 8.290 nan 0.000 0.682 212 Q N -0.440 119.376 119.800 0.026 0.000 2.385 212 Q HA 0.574 4.933 4.340 0.031 0.000 0.262 212 Q C 0.817 176.816 176.000 -0.003 0.000 1.050 212 Q CA -0.097 55.705 55.803 -0.002 0.000 0.903 212 Q CB 1.177 29.903 28.738 -0.019 0.000 1.325 212 Q HN 1.857 nan 8.270 nan 0.000 0.485 213 G N -0.107 108.678 108.800 -0.024 0.000 2.179 213 G HA2 -0.330 3.649 3.960 0.031 0.000 0.260 213 G HA3 -0.330 3.649 3.960 0.031 0.000 0.260 213 G C 0.814 175.713 174.900 -0.001 0.000 0.977 213 G CA 0.820 45.908 45.100 -0.019 0.000 0.641 213 G HN 0.721 nan 8.290 nan 0.000 0.533 214 A N 0.475 123.285 122.820 -0.017 0.000 2.172 214 A HA 0.412 4.750 4.320 0.031 0.000 0.216 214 A C 2.612 180.184 177.584 -0.019 0.000 1.154 214 A CA 1.887 53.908 52.037 -0.027 0.000 0.701 214 A CB -0.700 18.259 19.000 -0.068 0.000 0.789 214 A HN 1.598 nan 8.150 nan 0.000 0.465 215 G N -0.322 108.466 108.800 -0.019 0.000 2.470 215 G HA2 0.025 4.004 3.960 0.031 0.000 0.220 215 G HA3 0.025 4.004 3.960 0.031 0.000 0.220 215 G C 1.268 176.181 174.900 0.021 0.000 1.121 215 G CA 0.990 46.080 45.100 -0.017 0.000 0.766 215 G HN 0.670 nan 8.290 nan 0.000 0.553 216 G N -0.160 108.682 108.800 0.070 0.000 2.920 216 G HA2 0.220 4.198 3.960 0.031 0.000 0.208 216 G HA3 0.220 4.198 3.960 0.031 0.000 0.208 216 G C 0.607 175.548 174.900 0.068 0.000 1.159 216 G CA -0.386 44.799 45.100 0.141 0.000 0.784 216 G HN 0.399 nan 8.290 nan 0.000 0.535 217 L N 0.989 122.230 121.223 0.030 0.000 2.601 217 L HA 0.421 4.780 4.340 0.031 0.000 0.277 217 L C 1.359 178.236 176.870 0.012 0.000 1.219 217 L CA 1.680 56.528 54.840 0.013 0.000 0.915 217 L CB 0.445 42.496 42.059 -0.013 0.000 1.160 217 L HN 0.360 nan 8.230 nan 0.000 0.494 218 G N 3.415 112.232 108.800 0.028 0.000 2.284 218 G HA2 -0.244 3.735 3.960 0.031 0.000 0.216 218 G HA3 -0.244 3.735 3.960 0.031 0.000 0.216 218 G C -0.098 174.874 174.900 0.119 0.000 1.009 218 G CA -0.035 45.102 45.100 0.060 0.000 0.625 218 G HN 0.768 nan 8.290 nan 0.000 0.501 219 L N 4.389 125.632 121.223 0.033 0.000 2.462 219 L HA 0.555 4.914 4.340 0.031 0.000 0.272 219 L C -1.058 175.775 176.870 -0.062 0.000 1.166 219 L CA -1.490 53.300 54.840 -0.085 0.000 0.880 219 L CB 0.094 42.051 42.059 -0.170 0.000 1.142 219 L HN 0.207 nan 8.230 nan 0.000 0.473 220 P HA 0.273 nan 4.420 nan 0.000 0.277 220 P C -0.019 177.214 177.300 -0.112 0.000 1.240 220 P CA -0.453 62.602 63.100 -0.075 0.000 0.798 220 P CB 1.277 32.934 31.700 -0.071 0.000 0.979 221 G N 0.692 109.425 108.800 -0.111 0.000 3.192 221 G HA2 0.078 4.057 3.960 0.031 0.000 0.239 221 G HA3 0.078 4.057 3.960 0.031 0.000 0.239 221 G C 0.124 174.818 174.900 -0.344 0.000 1.084 221 G CA -0.167 44.826 45.100 -0.177 0.000 0.784 221 G HN 0.654 nan 8.290 nan 0.000 0.540 222 D N -1.058 119.187 120.400 -0.258 0.000 2.398 222 D HA 0.307 4.965 4.640 0.031 0.000 0.247 222 D C 0.055 176.112 176.300 -0.404 0.000 1.227 222 D CA -0.731 53.099 54.000 -0.282 0.000 0.980 222 D CB 0.568 41.323 40.800 -0.074 0.000 1.106 222 D HN -0.050 nan 8.370 nan 0.000 0.493 223 F N -0.905 119.071 119.950 0.044 0.000 2.660 223 F HA 0.172 4.718 4.527 0.031 0.000 0.297 223 F C 0.929 176.760 175.800 0.050 0.000 1.132 223 F CA -0.521 57.506 58.000 0.046 0.000 1.372 223 F CB -0.617 38.410 39.000 0.045 0.000 1.003 223 F HN 0.310 nan 8.300 nan 0.000 0.524 224 T N -1.665 112.979 114.554 0.151 0.000 2.855 224 T HA 0.045 4.414 4.350 0.031 0.000 0.314 224 T C -1.482 173.310 174.700 0.153 0.000 1.077 224 T CA -1.328 60.851 62.100 0.131 0.000 1.095 224 T CB 1.039 69.961 68.868 0.089 0.000 0.987 224 T HN -0.096 nan 8.240 nan 0.000 0.546 225 P HA -0.099 nan 4.420 nan 0.000 0.218 225 P C 1.855 179.324 177.300 0.281 0.000 1.149 225 P CA 1.264 64.490 63.100 0.211 0.000 0.817 225 P CB -0.221 31.611 31.700 0.221 0.000 0.785 226 S N 0.030 115.905 115.700 0.292 0.000 2.368 226 S HA -0.048 4.441 4.470 0.031 0.000 0.224 226 S C 2.208 176.952 174.600 0.240 0.000 1.029 226 S CA 1.081 59.516 58.200 0.390 0.000 0.988 226 S CB -1.472 61.917 63.200 0.314 0.000 0.838 226 S HN 0.124 nan 8.310 nan 0.000 0.462 227 A N 2.541 125.433 122.820 0.121 0.000 1.898 227 A HA 0.008 4.347 4.320 0.031 0.000 0.216 227 A C 2.395 179.987 177.584 0.013 0.000 1.181 227 A CA 1.145 53.186 52.037 0.006 0.000 0.620 227 A CB -0.571 18.406 19.000 -0.038 0.000 0.819 227 A HN 0.541 nan 8.150 nan 0.000 0.442 228 R N -1.975 118.576 120.500 0.085 0.000 2.081 228 R HA -0.118 4.241 4.340 0.031 0.000 0.235 228 R C 1.983 178.320 176.300 0.062 0.000 1.131 228 R CA 1.548 57.698 56.100 0.084 0.000 0.960 228 R CB -0.528 29.855 30.300 0.138 0.000 0.856 228 R HN 0.565 nan 8.270 nan 0.000 0.436 229 F N 1.676 121.603 119.950 -0.038 0.000 2.134 229 F HA -0.152 4.398 4.527 0.038 0.000 0.299 229 F C 1.974 177.733 175.800 -0.069 0.000 1.097 229 F CA 1.377 59.326 58.000 -0.086 0.000 1.264 229 F CB -0.196 38.691 39.000 -0.189 0.000 1.001 229 F HN -0.106 nan 8.300 nan 0.000 0.479 230 L N -0.260 121.079 121.223 0.193 0.000 2.017 230 L HA -0.231 4.128 4.340 0.031 0.000 0.208 230 L C 2.717 179.527 176.870 -0.101 0.000 1.073 230 L CA 1.462 56.335 54.840 0.054 0.000 0.745 230 L CB -0.666 41.245 42.059 -0.247 0.000 0.894 230 L HN 0.038 nan 8.230 nan 0.000 0.432 231 R N -0.522 119.845 120.500 -0.222 0.000 2.066 231 R HA -0.110 4.249 4.340 0.031 0.000 0.232 231 R C 2.245 178.351 176.300 -0.322 0.000 1.131 231 R CA 1.292 57.133 56.100 -0.431 0.000 0.955 231 R CB -0.530 29.630 30.300 -0.234 0.000 0.851 231 R HN 0.210 nan 8.270 nan 0.000 0.432 232 V N 1.118 120.937 119.914 -0.159 0.000 2.343 232 V HA -0.244 3.895 4.120 0.031 0.000 0.247 232 V C 2.487 178.482 176.094 -0.166 0.000 1.051 232 V CA 2.009 64.239 62.300 -0.116 0.000 1.036 232 V CB -0.719 31.003 31.823 -0.168 0.000 0.654 232 V HN 0.389 nan 8.190 nan 0.000 0.451 233 A N -1.249 121.407 122.820 -0.272 0.000 1.873 233 A HA -0.188 4.151 4.320 0.031 0.000 0.215 233 A C 2.077 179.471 177.584 -0.317 0.000 1.186 233 A CA 1.692 53.536 52.037 -0.321 0.000 0.616 233 A CB -0.714 18.080 19.000 -0.342 0.000 0.823 233 A HN 0.547 nan 8.150 nan 0.000 0.442 234 Y N -1.784 118.390 120.300 -0.210 0.000 2.263 234 Y HA -0.183 4.384 4.550 0.030 0.000 0.292 234 Y C 2.224 178.240 175.900 0.193 0.000 1.130 234 Y CA 1.317 59.336 58.100 -0.135 0.000 1.179 234 Y CB -0.341 37.901 38.460 -0.363 0.000 0.998 234 Y HN 0.500 nan 8.280 nan 0.000 0.532 235 W N 0.043 121.439 121.300 0.160 0.000 2.584 235 W HA -0.066 4.615 4.660 0.036 0.000 0.264 235 W C 2.406 178.948 176.519 0.039 0.000 1.264 235 W CA 0.242 57.664 57.345 0.129 0.000 1.306 235 W CB -0.045 29.476 29.460 0.101 0.000 1.110 235 W HN -0.090 nan 8.180 nan 0.000 0.606 236 K N 2.077 122.579 120.400 0.171 0.000 2.057 236 K HA -0.245 4.093 4.320 0.031 0.000 0.207 236 K C 2.061 178.648 176.600 -0.021 0.000 1.049 236 K CA 1.658 57.968 56.287 0.038 0.000 0.931 236 K CB -0.267 32.199 32.500 -0.055 0.000 0.714 236 K HN 0.004 nan 8.250 nan 0.000 0.440 237 K N -0.553 119.774 120.400 -0.120 0.000 2.057 237 K HA -0.182 4.157 4.320 0.031 0.000 0.207 237 K C 1.448 177.867 176.600 -0.303 0.000 1.049 237 K CA 1.673 57.762 56.287 -0.331 0.000 0.931 237 K CB -0.097 32.011 32.500 -0.653 0.000 0.714 237 K HN 0.216 nan 8.250 nan 0.000 0.440 238 Y N 0.593 120.998 120.300 0.174 0.000 2.478 238 Y HA 0.161 4.729 4.550 0.030 0.000 0.261 238 Y C 0.582 176.525 175.900 0.073 0.000 1.127 238 Y CA 0.034 58.221 58.100 0.146 0.000 1.288 238 Y CB 0.178 38.770 38.460 0.221 0.000 1.084 238 Y HN -0.143 nan 8.280 nan 0.000 0.530 239 T N 2.256 116.924 114.554 0.190 0.000 2.928 239 T HA -0.007 4.362 4.350 0.031 0.000 0.305 239 T C 0.169 174.899 174.700 0.049 0.000 1.035 239 T CA -0.269 61.879 62.100 0.081 0.000 1.145 239 T CB 0.290 69.199 68.868 0.069 0.000 0.963 239 T HN 0.197 nan 8.240 nan 0.000 0.545 240 E N 1.889 122.100 120.200 0.020 0.000 2.481 240 E HA -0.009 4.359 4.350 0.031 0.000 0.263 240 E C 0.305 176.907 176.600 0.003 0.000 0.992 240 E CA 0.093 56.500 56.400 0.010 0.000 0.938 240 E CB 0.542 30.237 29.700 -0.009 0.000 0.933 240 E HN 0.391 nan 8.360 nan 0.000 0.453 241 K N 1.438 121.838 120.400 0.001 0.000 2.489 241 K HA 0.083 4.422 4.320 0.031 0.000 0.278 241 K C -0.562 176.029 176.600 -0.016 0.000 1.000 241 K CA -0.195 56.087 56.287 -0.008 0.000 1.012 241 K CB 0.482 32.978 32.500 -0.007 0.000 0.903 241 K HN 0.539 nan 8.250 nan 0.000 0.485 242 A N 4.182 126.988 122.820 -0.024 0.000 2.440 242 A HA 0.103 4.441 4.320 0.031 0.000 0.251 242 A C 0.272 177.838 177.584 -0.030 0.000 1.089 242 A CA -0.153 51.863 52.037 -0.034 0.000 0.779 242 A CB 0.499 19.468 19.000 -0.052 0.000 1.022 242 A HN 0.907 nan 8.150 nan 0.000 0.492 243 K N 0.534 120.916 120.400 -0.030 0.000 2.361 243 K HA 0.052 4.390 4.320 0.031 0.000 0.196 243 K C -0.005 176.580 176.600 -0.025 0.000 1.039 243 K CA 1.125 57.398 56.287 -0.024 0.000 1.001 243 K CB 0.086 32.574 32.500 -0.021 0.000 0.795 243 K HN 0.964 nan 8.250 nan 0.000 0.495 244 N N -2.803 115.875 118.700 -0.036 0.000 3.179 244 N HA -0.015 4.744 4.740 0.031 0.000 0.250 244 N C 0.070 175.545 175.510 -0.057 0.000 1.507 244 N CA -0.800 52.228 53.050 -0.036 0.000 0.883 244 N CB 0.522 38.991 38.487 -0.030 0.000 1.435 244 N HN -0.133 nan 8.380 nan 0.000 0.532 245 E N -0.611 119.558 120.200 -0.051 0.000 2.077 245 E HA -0.155 4.214 4.350 0.031 0.000 0.193 245 E C 0.643 177.144 176.600 -0.166 0.000 0.989 245 E CA 2.091 58.444 56.400 -0.078 0.000 0.800 245 E CB -0.205 29.487 29.700 -0.014 0.000 0.746 245 E HN 0.647 nan 8.360 nan 0.000 0.452 246 T N 0.839 115.311 114.554 -0.137 0.000 2.746 246 T HA -0.133 4.235 4.350 0.031 0.000 0.267 246 T C 1.522 176.104 174.700 -0.196 0.000 1.039 246 T CA 1.376 63.363 62.100 -0.188 0.000 1.142 246 T CB -0.205 68.599 68.868 -0.108 0.000 0.866 246 T HN 0.273 nan 8.240 nan 0.000 0.444 247 E N 0.437 120.559 120.200 -0.130 0.000 2.160 247 E HA -0.090 4.279 4.350 0.031 0.000 0.195 247 E C 2.497 179.011 176.600 -0.143 0.000 0.991 247 E CA 0.840 57.175 56.400 -0.109 0.000 0.810 247 E CB -0.346 29.315 29.700 -0.066 0.000 0.742 247 E HN 0.550 nan 8.360 nan 0.000 0.466 248 G N 1.122 109.821 108.800 -0.169 0.000 2.459 248 G HA2 -0.263 3.716 3.960 0.031 0.000 0.217 248 G HA3 -0.263 3.716 3.960 0.031 0.000 0.217 248 G C 1.751 176.460 174.900 -0.318 0.000 1.183 248 G CA 0.948 45.933 45.100 -0.192 0.000 0.776 248 G HN 0.134 nan 8.290 nan 0.000 0.552 249 V N 0.869 120.490 119.914 -0.487 0.000 2.295 249 V HA -0.201 3.938 4.120 0.031 0.000 0.246 249 V C 3.160 178.807 176.094 -0.745 0.000 1.049 249 V CA 2.418 64.232 62.300 -0.810 0.000 1.024 249 V CB -1.086 30.086 31.823 -1.084 0.000 0.648 249 V HN 0.395 nan 8.190 nan 0.000 0.447 250 T N 0.467 114.755 114.554 -0.444 0.000 2.684 250 T HA -0.193 4.176 4.350 0.031 0.000 0.267 250 T C 1.836 176.462 174.700 -0.124 0.000 1.036 250 T CA 1.877 63.819 62.100 -0.263 0.000 1.148 250 T CB -0.405 68.389 68.868 -0.124 0.000 0.863 250 T HN 0.442 nan 8.240 nan 0.000 0.436 251 N N 1.151 119.810 118.700 -0.069 0.000 2.142 251 N HA 0.051 4.809 4.740 0.031 0.000 0.186 251 N C 1.893 177.410 175.510 0.013 0.000 1.023 251 N CA 0.736 53.807 53.050 0.035 0.000 0.852 251 N CB -0.671 37.814 38.487 -0.003 0.000 0.998 251 N HN 0.317 nan 8.380 nan 0.000 0.424 252 L N -0.224 120.938 121.223 -0.101 0.000 2.043 252 L HA -0.167 4.192 4.340 0.031 0.000 0.212 252 L C 1.917 178.870 176.870 0.138 0.000 1.075 252 L CA 1.073 55.883 54.840 -0.050 0.000 0.752 252 L CB -0.421 41.531 42.059 -0.177 0.000 0.891 252 L HN 0.072 nan 8.230 nan 0.000 0.432 253 F N -0.638 119.231 119.950 -0.134 0.000 2.259 253 F HA -0.134 4.411 4.527 0.031 0.000 0.298 253 F C 2.527 178.238 175.800 -0.150 0.000 1.088 253 F CA 0.983 58.885 58.000 -0.164 0.000 1.358 253 F CB -1.310 37.557 39.000 -0.222 0.000 1.040 253 F HN 0.159 nan 8.300 nan 0.000 0.505 254 H N -0.548 118.602 119.070 0.133 0.000 2.353 254 H HA -0.087 4.487 4.556 0.031 0.000 0.300 254 H C 2.340 177.714 175.328 0.076 0.000 1.090 254 H CA 1.595 57.682 56.048 0.064 0.000 1.327 254 H CB -0.110 29.660 29.762 0.013 0.000 1.383 254 H HN 0.132 nan 8.280 nan 0.000 0.508 255 I N 0.165 120.861 120.570 0.210 0.000 2.252 255 I HA -0.228 3.961 4.170 0.031 0.000 0.245 255 I C 1.706 177.934 176.117 0.184 0.000 1.102 255 I CA 0.982 62.405 61.300 0.205 0.000 1.385 255 I CB -0.047 38.049 38.000 0.160 0.000 1.064 255 I HN 0.229 nan 8.210 nan 0.000 0.414 256 L N 0.345 121.647 121.223 0.133 0.000 2.376 256 L HA -0.121 4.238 4.340 0.031 0.000 0.219 256 L C 2.699 179.621 176.870 0.086 0.000 1.133 256 L CA 0.960 55.851 54.840 0.085 0.000 0.816 256 L CB -0.558 41.522 42.059 0.034 0.000 0.933 256 L HN 0.362 nan 8.230 nan 0.000 0.449 257 S N -0.443 115.318 115.700 0.101 0.000 2.402 257 S HA -0.231 4.258 4.470 0.031 0.000 0.233 257 S C 2.139 176.833 174.600 0.157 0.000 1.030 257 S CA 1.424 59.681 58.200 0.096 0.000 1.003 257 S CB -0.643 62.618 63.200 0.102 0.000 0.813 257 S HN 0.563 nan 8.310 nan 0.000 0.477 258 S N 1.242 117.067 115.700 0.207 0.000 2.507 258 S HA 0.017 4.506 4.470 0.031 0.000 0.235 258 S C 1.335 176.096 174.600 0.269 0.000 0.988 258 S CA 0.556 58.909 58.200 0.255 0.000 0.944 258 S CB -0.592 62.841 63.200 0.388 0.000 0.762 258 S HN 1.178 nan 8.310 nan 0.000 0.526 259 V N -1.242 118.829 119.914 0.262 0.000 3.078 259 V HA 0.469 4.607 4.120 0.031 0.000 0.344 259 V C -0.191 176.049 176.094 0.243 0.000 1.409 259 V CA -0.741 61.771 62.300 0.352 0.000 1.146 259 V CB -1.267 30.682 31.823 0.210 0.000 1.126 259 V HN 0.302 nan 8.190 nan 0.000 0.513 260 N N 1.711 120.518 118.700 0.179 0.000 2.430 260 N HA 0.463 5.222 4.740 0.031 0.000 0.265 260 N C -0.563 174.886 175.510 -0.101 0.000 1.100 260 N CA -0.284 52.777 53.050 0.018 0.000 0.961 260 N CB 0.686 39.179 38.487 0.010 0.000 1.075 260 N HN 0.530 nan 8.380 nan 0.000 0.478 261 I N 4.981 125.403 120.570 -0.246 0.000 2.312 261 I HA 0.338 4.527 4.170 0.031 0.000 0.290 261 I C -2.078 173.997 176.117 -0.070 0.000 1.008 261 I CA -2.235 58.761 61.300 -0.507 0.000 1.226 261 I CB 1.548 39.186 38.000 -0.604 0.000 1.371 261 I HN 0.398 nan 8.210 nan 0.000 0.468 262 P HA 0.121 nan 4.420 nan 0.000 0.271 262 P C -0.821 176.553 177.300 0.123 0.000 1.218 262 P CA -0.505 62.700 63.100 0.176 0.000 0.780 262 P CB 0.525 32.282 31.700 0.096 0.000 0.901 263 K N 1.686 122.149 120.400 0.106 0.000 2.447 263 K HA 0.292 4.630 4.320 0.031 0.000 0.281 263 K C 1.249 177.813 176.600 -0.060 0.000 1.031 263 K CA 1.089 57.287 56.287 -0.149 0.000 1.019 263 K CB -0.425 31.795 32.500 -0.466 0.000 0.918 263 K HN 0.828 nan 8.250 nan 0.000 0.476 264 G N 1.127 109.896 108.800 -0.052 0.000 2.259 264 G HA2 -0.252 3.727 3.960 0.031 0.000 0.217 264 G HA3 -0.252 3.727 3.960 0.031 0.000 0.217 264 G C 0.804 175.707 174.900 0.006 0.000 1.001 264 G CA 0.023 45.108 45.100 -0.025 0.000 0.627 264 G HN 0.421 nan 8.290 nan 0.000 0.501 265 V N 0.313 120.236 119.914 0.015 0.000 2.871 265 V HA 0.226 4.365 4.120 0.031 0.000 0.256 265 V C 1.080 177.213 176.094 0.064 0.000 1.082 265 V CA 1.766 64.100 62.300 0.056 0.000 1.105 265 V CB 0.640 32.508 31.823 0.074 0.000 0.713 265 V HN 0.346 nan 8.190 nan 0.000 0.473 266 V N 1.351 121.275 119.914 0.016 0.000 2.482 266 V HA 0.438 4.577 4.120 0.031 0.000 0.295 266 V C -0.591 175.505 176.094 0.004 0.000 1.026 266 V CA -0.460 61.856 62.300 0.027 0.000 0.856 266 V CB 2.007 33.834 31.823 0.007 0.000 1.001 266 V HN 0.124 nan 8.190 nan 0.000 0.424 267 L N 4.174 125.401 121.223 0.008 0.000 2.334 267 L HA 0.670 5.029 4.340 0.031 0.000 0.273 267 L C 0.825 177.685 176.870 -0.016 0.000 1.013 267 L CA -0.454 54.380 54.840 -0.010 0.000 0.816 267 L CB 2.460 44.514 42.059 -0.007 0.000 1.278 267 L HN 0.784 nan 8.230 nan 0.000 0.431 268 T N -2.282 112.250 114.554 -0.035 0.000 2.810 268 T HA 0.094 4.463 4.350 0.031 0.000 0.277 268 T C 0.954 175.636 174.700 -0.029 0.000 0.973 268 T CA -0.496 61.580 62.100 -0.039 0.000 0.949 268 T CB 0.540 69.367 68.868 -0.068 0.000 1.075 268 T HN 0.677 nan 8.240 nan 0.000 0.537 269 N N -0.409 118.274 118.700 -0.028 0.000 2.573 269 N HA -0.069 4.690 4.740 0.031 0.000 0.187 269 N C 0.942 176.435 175.510 -0.027 0.000 1.107 269 N CA 0.625 53.661 53.050 -0.024 0.000 0.918 269 N CB -0.507 37.966 38.487 -0.025 0.000 0.966 269 N HN 0.826 nan 8.380 nan 0.000 0.448 270 E N -0.831 119.349 120.200 -0.034 0.000 2.465 270 E HA 0.204 4.572 4.350 0.031 0.000 0.191 270 E C 0.639 177.221 176.600 -0.030 0.000 1.053 270 E CA 0.141 56.521 56.400 -0.032 0.000 0.869 270 E CB -0.057 29.620 29.700 -0.038 0.000 0.977 270 E HN 0.485 nan 8.360 nan 0.000 0.483 271 G N 2.044 110.827 108.800 -0.029 0.000 2.162 271 G HA2 -0.324 3.655 3.960 0.031 0.000 0.260 271 G HA3 -0.324 3.655 3.960 0.031 0.000 0.260 271 G C 0.143 175.024 174.900 -0.032 0.000 0.976 271 G CA 0.170 45.254 45.100 -0.026 0.000 0.655 271 G HN 0.165 nan 8.290 nan 0.000 0.533 272 K N 0.785 121.158 120.400 -0.044 0.000 2.185 272 K HA 0.469 4.808 4.320 0.031 0.000 0.271 272 K C 0.198 176.770 176.600 -0.048 0.000 1.013 272 K CA -0.115 56.140 56.287 -0.053 0.000 0.943 272 K CB 0.754 33.205 32.500 -0.083 0.000 0.998 272 K HN 0.095 nan 8.250 nan 0.000 0.468 273 T N 1.856 116.392 114.554 -0.030 0.000 2.794 273 T HA 0.034 4.403 4.350 0.031 0.000 0.296 273 T C -0.467 174.265 174.700 0.055 0.000 0.949 273 T CA -0.276 61.823 62.100 -0.000 0.000 1.101 273 T CB 0.509 69.361 68.868 -0.027 0.000 0.905 273 T HN 0.417 nan 8.240 nan 0.000 0.516 274 D N 3.050 123.459 120.400 0.016 0.000 2.349 274 D HA 0.405 5.064 4.640 0.031 0.000 0.232 274 D C -0.887 175.424 176.300 0.018 0.000 1.071 274 D CA -0.559 53.417 54.000 -0.040 0.000 0.832 274 D CB 0.296 41.040 40.800 -0.094 0.000 1.086 274 D HN 0.559 nan 8.370 nan 0.000 0.504 275 Y N -0.548 119.665 120.300 -0.144 0.000 2.615 275 Y HA 0.547 5.116 4.550 0.031 0.000 0.341 275 Y C -0.639 175.207 175.900 -0.090 0.000 1.089 275 Y CA -1.280 56.732 58.100 -0.145 0.000 1.049 275 Y CB 0.728 39.058 38.460 -0.216 0.000 1.296 275 Y HN 0.015 nan 8.280 nan 0.000 0.470 276 T N 3.479 118.039 114.554 0.010 0.000 2.775 276 T HA 0.230 4.599 4.350 0.031 0.000 0.287 276 T C 1.262 175.973 174.700 0.018 0.000 0.909 276 T CA 0.172 62.235 62.100 -0.063 0.000 1.081 276 T CB -0.376 68.482 68.868 -0.016 0.000 0.891 276 T HN 0.677 nan 8.240 nan 0.000 0.544 277 I N 2.566 122.987 120.570 -0.248 0.000 2.286 277 I HA 0.010 4.199 4.170 0.031 0.000 0.245 277 I C 0.582 176.756 176.117 0.094 0.000 1.104 277 I CA 0.978 62.242 61.300 -0.060 0.000 1.397 277 I CB 0.040 38.000 38.000 -0.067 0.000 1.072 277 I HN 0.699 nan 8.210 nan 0.000 0.417 278 Y N -2.148 118.106 120.300 -0.077 0.000 2.638 278 Y HA 0.630 5.199 4.550 0.033 0.000 0.335 278 Y C -1.055 174.768 175.900 -0.127 0.000 1.155 278 Y CA -1.450 56.566 58.100 -0.140 0.000 1.046 278 Y CB 0.897 39.236 38.460 -0.202 0.000 1.303 278 Y HN -0.370 nan 8.280 nan 0.000 0.460 279 T N 2.400 116.957 114.554 0.005 0.000 2.879 279 T HA 0.648 5.017 4.350 0.031 0.000 0.290 279 T C -1.020 173.675 174.700 -0.008 0.000 0.993 279 T CA -0.700 61.264 62.100 -0.227 0.000 0.975 279 T CB 1.210 69.688 68.868 -0.650 0.000 0.981 279 T HN 0.919 nan 8.240 nan 0.000 0.439 280 S N 1.432 117.261 115.700 0.214 0.000 2.634 280 S HA 0.978 5.467 4.470 0.031 0.000 0.296 280 S C -0.816 173.985 174.600 0.335 0.000 1.104 280 S CA -0.986 57.409 58.200 0.325 0.000 0.920 280 S CB 2.127 65.510 63.200 0.304 0.000 1.111 280 S HN 1.080 nan 8.310 nan 0.000 0.493 281 A N 1.750 124.673 122.820 0.171 0.000 2.556 281 A HA 0.901 5.239 4.320 0.031 0.000 0.294 281 A C -0.746 176.861 177.584 0.039 0.000 1.091 281 A CA -1.023 51.034 52.037 0.032 0.000 0.704 281 A CB 1.688 20.536 19.000 -0.253 0.000 1.300 281 A HN 1.470 nan 8.150 nan 0.000 0.406 282 M N -0.060 119.631 119.600 0.152 0.000 2.578 282 M HA 0.707 5.206 4.480 0.031 0.000 0.276 282 M C -1.529 174.915 176.300 0.240 0.000 1.245 282 M CA -0.525 54.929 55.300 0.256 0.000 0.871 282 M CB 1.487 34.305 32.600 0.364 0.000 1.722 282 M HN 0.998 nan 8.290 nan 0.000 0.473 283 C N 1.612 121.050 119.300 0.230 0.000 2.431 283 C HA 0.826 5.305 4.460 0.031 0.000 0.321 283 C C 1.424 176.492 174.990 0.130 0.000 1.202 283 C CA 0.460 59.577 59.018 0.166 0.000 1.398 283 C CB 1.181 29.024 27.740 0.173 0.000 2.047 283 C HN 1.098 nan 8.230 nan 0.000 0.465 284 A N 3.362 126.242 122.820 0.101 0.000 1.902 284 A HA -0.121 4.218 4.320 0.031 0.000 0.217 284 A C 1.896 179.511 177.584 0.052 0.000 1.181 284 A CA 1.792 53.873 52.037 0.072 0.000 0.623 284 A CB -0.374 18.658 19.000 0.053 0.000 0.818 284 A HN 0.920 nan 8.150 nan 0.000 0.443 285 Q N 0.079 119.908 119.800 0.049 0.000 2.096 285 Q HA -0.067 4.292 4.340 0.031 0.000 0.197 285 Q C 2.442 178.465 176.000 0.038 0.000 0.964 285 Q CA 2.025 57.848 55.803 0.034 0.000 0.838 285 Q CB -0.318 28.437 28.738 0.028 0.000 0.906 285 Q HN 0.803 nan 8.270 nan 0.000 0.444 286 S N -0.580 115.152 115.700 0.054 0.000 2.478 286 S HA 0.041 4.530 4.470 0.031 0.000 0.222 286 S C 0.424 175.052 174.600 0.047 0.000 1.008 286 S CA 0.345 58.575 58.200 0.050 0.000 0.928 286 S CB 0.089 63.329 63.200 0.067 0.000 0.781 286 S HN 0.219 nan 8.310 nan 0.000 0.518 287 K N 1.033 121.473 120.400 0.066 0.000 3.069 287 K HA -0.113 4.226 4.320 0.031 0.000 0.267 287 K C -1.034 175.600 176.600 0.056 0.000 1.082 287 K CA 0.803 57.135 56.287 0.075 0.000 0.782 287 K CB -2.323 30.212 32.500 0.059 0.000 1.230 287 K HN 0.454 nan 8.250 nan 0.000 0.488 288 N N 0.561 119.279 118.700 0.030 0.000 2.529 288 N HA 0.223 4.982 4.740 0.031 0.000 0.278 288 N C -0.810 174.640 175.510 -0.099 0.000 1.146 288 N CA -0.184 52.794 53.050 -0.119 0.000 0.980 288 N CB 0.580 38.905 38.487 -0.270 0.000 1.124 288 N HN 0.173 nan 8.380 nan 0.000 0.458 289 Y N 1.916 122.029 120.300 -0.313 0.000 2.364 289 Y HA 0.406 4.974 4.550 0.031 0.000 0.340 289 Y C -1.352 174.423 175.900 -0.208 0.000 0.975 289 Y CA -0.741 57.292 58.100 -0.112 0.000 1.089 289 Y CB 0.725 39.189 38.460 0.007 0.000 1.192 289 Y HN 0.423 nan 8.280 nan 0.000 0.454 290 Y N 6.464 126.595 120.300 -0.280 0.000 2.462 290 Y HA 0.620 5.188 4.550 0.031 0.000 0.346 290 Y C -1.000 174.945 175.900 0.075 0.000 0.976 290 Y CA -1.230 56.838 58.100 -0.053 0.000 1.044 290 Y CB 1.707 40.106 38.460 -0.101 0.000 1.230 290 Y HN 0.514 nan 8.280 nan 0.000 0.455 291 F N -0.031 120.006 119.950 0.145 0.000 2.654 291 F HA 0.818 5.363 4.527 0.031 0.000 0.308 291 F C -1.644 174.176 175.800 0.033 0.000 1.108 291 F CA -1.570 56.487 58.000 0.097 0.000 0.957 291 F CB 1.610 40.629 39.000 0.032 0.000 1.309 291 F HN 0.424 nan 8.300 nan 0.000 0.446 292 K N 2.181 122.545 120.400 -0.060 0.000 2.395 292 K HA 0.908 5.247 4.320 0.031 0.000 0.245 292 K C -1.927 174.622 176.600 -0.086 0.000 1.017 292 K CA -1.019 55.152 56.287 -0.194 0.000 0.852 292 K CB 2.825 35.185 32.500 -0.233 0.000 1.311 292 K HN 0.825 nan 8.250 nan 0.000 0.452 293 L N 0.399 121.553 121.223 -0.116 0.000 2.309 293 L HA 0.354 4.713 4.340 0.031 0.000 0.261 293 L C 0.814 177.679 176.870 -0.009 0.000 1.021 293 L CA -1.096 53.690 54.840 -0.091 0.000 0.823 293 L CB 1.151 43.113 42.059 -0.162 0.000 1.366 293 L HN 0.717 nan 8.230 nan 0.000 0.423 294 Y N 0.716 121.002 120.300 -0.024 0.000 2.102 294 Y HA -0.310 4.259 4.550 0.031 0.000 0.280 294 Y C 1.628 177.532 175.900 0.007 0.000 1.178 294 Y CA 2.188 60.309 58.100 0.034 0.000 1.146 294 Y CB 0.194 38.758 38.460 0.173 0.000 0.968 294 Y HN 0.587 nan 8.280 nan 0.000 0.504 295 D N -0.586 119.929 120.400 0.191 0.000 2.340 295 D HA 0.025 4.684 4.640 0.031 0.000 0.217 295 D C -0.362 175.948 176.300 0.017 0.000 1.081 295 D CA 0.362 54.429 54.000 0.111 0.000 0.842 295 D CB -0.122 40.782 40.800 0.172 0.000 0.934 295 D HN 0.195 nan 8.370 nan 0.000 0.511 296 N N 0.042 118.725 118.700 -0.028 0.000 2.594 296 N HA -0.012 4.746 4.740 0.031 0.000 0.280 296 N C 0.072 175.521 175.510 -0.101 0.000 1.156 296 N CA -0.174 52.845 53.050 -0.052 0.000 0.831 296 N CB 1.597 40.067 38.487 -0.028 0.000 1.379 296 N HN -0.353 nan 8.380 nan 0.000 0.536 297 S N 2.094 117.734 115.700 -0.100 0.000 2.489 297 S HA 0.084 4.573 4.470 0.031 0.000 0.228 297 S C 0.775 175.316 174.600 -0.097 0.000 0.995 297 S CA 0.323 58.457 58.200 -0.111 0.000 0.934 297 S CB 0.018 63.162 63.200 -0.093 0.000 0.771 297 S HN 0.540 nan 8.310 nan 0.000 0.522 298 R N 1.312 121.756 120.500 -0.094 0.000 2.389 298 R HA 0.295 4.654 4.340 0.031 0.000 0.295 298 R C -0.723 175.494 176.300 -0.137 0.000 1.075 298 R CA -0.231 55.815 56.100 -0.090 0.000 1.005 298 R CB 0.315 30.570 30.300 -0.076 0.000 0.987 298 R HN 0.319 nan 8.270 nan 0.000 0.452 299 I N 2.773 123.286 120.570 -0.093 0.000 2.441 299 I HA 0.065 4.253 4.170 0.031 0.000 0.287 299 I C 0.313 176.319 176.117 -0.185 0.000 1.049 299 I CA 0.220 61.460 61.300 -0.099 0.000 1.381 299 I CB 1.652 39.688 38.000 0.060 0.000 1.409 299 I HN 0.555 nan 8.210 nan 0.000 0.523 300 S N 4.086 119.535 115.700 -0.418 0.000 2.638 300 S HA 0.839 5.327 4.470 0.031 0.000 0.298 300 S C -0.381 174.095 174.600 -0.206 0.000 1.111 300 S CA -0.638 57.337 58.200 -0.376 0.000 1.027 300 S CB 1.892 64.701 63.200 -0.652 0.000 1.064 300 S HN 0.725 nan 8.310 nan 0.000 0.525 301 A N 1.519 124.259 122.820 -0.134 0.000 2.449 301 A HA 0.785 5.123 4.320 0.031 0.000 0.302 301 A C -1.358 176.100 177.584 -0.210 0.000 1.048 301 A CA -0.574 51.337 52.037 -0.210 0.000 0.708 301 A CB 1.245 20.055 19.000 -0.317 0.000 1.274 301 A HN 0.577 nan 8.150 nan 0.000 0.410 302 V N 1.388 121.173 119.914 -0.216 0.000 2.540 302 V HA 0.596 4.735 4.120 0.031 0.000 0.302 302 V C 0.339 176.317 176.094 -0.194 0.000 1.035 302 V CA -0.496 61.619 62.300 -0.309 0.000 0.873 302 V CB 1.871 33.453 31.823 -0.402 0.000 0.992 302 V HN 0.962 nan 8.190 nan 0.000 0.428 303 S N 3.936 119.544 115.700 -0.153 0.000 2.438 303 S HA 0.325 4.814 4.470 0.031 0.000 0.293 303 S C 0.699 175.284 174.600 -0.025 0.000 1.141 303 S CA -0.558 57.595 58.200 -0.077 0.000 1.080 303 S CB 1.003 64.171 63.200 -0.054 0.000 0.978 303 S HN 0.670 nan 8.310 nan 0.000 0.479 304 L N 6.007 127.231 121.223 0.001 0.000 2.056 304 L HA 0.060 4.419 4.340 0.031 0.000 0.207 304 L C 1.908 178.793 176.870 0.025 0.000 1.078 304 L CA 1.925 56.779 54.840 0.022 0.000 0.749 304 L CB -0.514 41.569 42.059 0.039 0.000 0.901 304 L HN 0.687 nan 8.230 nan 0.000 0.433 305 M N -0.627 118.986 119.600 0.022 0.000 2.557 305 M HA 0.086 4.585 4.480 0.031 0.000 0.259 305 M C 2.197 178.510 176.300 0.022 0.000 1.086 305 M CA 1.064 56.377 55.300 0.023 0.000 1.096 305 M CB -1.737 30.876 32.600 0.021 0.000 1.424 305 M HN 0.412 nan 8.290 nan 0.000 0.488 306 A N -0.160 122.673 122.820 0.021 0.000 2.119 306 A HA -0.037 4.301 4.320 0.031 0.000 0.217 306 A C 1.130 178.736 177.584 0.037 0.000 1.153 306 A CA 0.848 52.901 52.037 0.026 0.000 0.692 306 A CB -0.145 18.869 19.000 0.023 0.000 0.799 306 A HN 0.344 nan 8.150 nan 0.000 0.458 307 E N -0.122 120.102 120.200 0.041 0.000 2.267 307 E HA 0.155 4.523 4.350 0.031 0.000 0.258 307 E C -0.753 175.860 176.600 0.021 0.000 1.074 307 E CA -0.887 55.536 56.400 0.040 0.000 0.915 307 E CB 0.270 30.002 29.700 0.052 0.000 1.186 307 E HN 0.240 nan 8.360 nan 0.000 0.439 308 N N 1.391 120.098 118.700 0.012 0.000 2.415 308 N HA 0.024 4.783 4.740 0.031 0.000 0.250 308 N C 0.482 175.992 175.510 0.001 0.000 1.127 308 N CA 0.107 53.161 53.050 0.007 0.000 0.945 308 N CB 0.019 38.507 38.487 0.002 0.000 1.196 308 N HN 0.396 nan 8.380 nan 0.000 0.499 309 L N 2.325 123.553 121.223 0.009 0.000 2.551 309 L HA 0.007 4.365 4.340 0.031 0.000 0.228 309 L C 0.435 177.310 176.870 0.009 0.000 1.153 309 L CA 0.585 55.430 54.840 0.008 0.000 0.851 309 L CB -0.236 41.840 42.059 0.028 0.000 0.959 309 L HN 0.526 nan 8.230 nan 0.000 0.451 310 N N -1.118 117.588 118.700 0.010 0.000 2.214 310 N HA 0.003 4.761 4.740 0.031 0.000 0.214 310 N C 0.491 176.005 175.510 0.007 0.000 1.132 310 N CA -0.155 52.902 53.050 0.010 0.000 0.856 310 N CB 0.529 39.022 38.487 0.010 0.000 1.020 310 N HN 0.027 nan 8.380 nan 0.000 0.509 311 S N 0.303 116.004 115.700 0.002 0.000 2.558 311 S HA -0.117 4.372 4.470 0.031 0.000 0.287 311 S C 1.387 176.001 174.600 0.023 0.000 1.321 311 S CA 0.036 58.236 58.200 0.000 0.000 1.048 311 S CB 1.088 64.277 63.200 -0.018 0.000 0.844 311 S HN 0.394 nan 8.310 nan 0.000 0.512 312 Q N 1.962 121.774 119.800 0.021 0.000 2.137 312 Q HA 0.021 4.380 4.340 0.031 0.000 0.198 312 Q C -0.190 175.878 176.000 0.113 0.000 0.960 312 Q CA 1.110 56.936 55.803 0.038 0.000 0.847 312 Q CB 0.188 28.928 28.738 0.003 0.000 0.915 312 Q HN 0.745 nan 8.270 nan 0.000 0.448 313 D N -0.280 120.166 120.400 0.077 0.000 2.272 313 D HA 0.253 4.912 4.640 0.031 0.000 0.247 313 D C -0.426 175.863 176.300 -0.019 0.000 0.990 313 D CA -0.510 53.554 54.000 0.106 0.000 0.931 313 D CB 1.263 42.082 40.800 0.032 0.000 1.195 313 D HN 0.167 nan 8.370 nan 0.000 0.477 314 L N 1.064 122.213 121.223 -0.124 0.000 2.514 314 L HA 0.074 4.433 4.340 0.031 0.000 0.280 314 L C 0.297 177.034 176.870 -0.222 0.000 1.223 314 L CA 0.340 55.001 54.840 -0.298 0.000 0.864 314 L CB 0.042 41.889 42.059 -0.352 0.000 1.118 314 L HN 0.166 nan 8.230 nan 0.000 0.494 315 I N 2.033 122.454 120.570 -0.248 0.000 2.339 315 I HA 0.298 4.486 4.170 0.031 0.000 0.290 315 I C 0.323 176.211 176.117 -0.382 0.000 0.994 315 I CA -0.152 60.972 61.300 -0.293 0.000 1.191 315 I CB 1.694 39.562 38.000 -0.220 0.000 1.343 315 I HN 0.650 nan 8.210 nan 0.000 0.458 316 T N 2.072 116.322 114.554 -0.506 0.000 2.930 316 T HA 0.750 5.119 4.350 0.031 0.000 0.290 316 T C -0.749 173.535 174.700 -0.693 0.000 1.052 316 T CA -0.731 61.111 62.100 -0.430 0.000 1.017 316 T CB 1.667 70.381 68.868 -0.257 0.000 1.137 316 T HN 0.160 nan 8.240 nan 0.000 0.511 317 F N 0.309 120.225 119.950 -0.056 0.000 2.557 317 F HA 0.466 5.012 4.527 0.031 0.000 0.316 317 F C 0.206 176.033 175.800 0.046 0.000 1.141 317 F CA -1.035 56.979 58.000 0.023 0.000 0.922 317 F CB 1.976 41.026 39.000 0.083 0.000 1.194 317 F HN 0.471 nan 8.300 nan 0.000 0.443 318 E N 1.359 121.693 120.200 0.224 0.000 2.319 318 E HA 0.107 4.475 4.350 0.031 0.000 0.268 318 E C -0.772 176.069 176.600 0.401 0.000 1.050 318 E CA -0.549 55.957 56.400 0.177 0.000 0.878 318 E CB 0.892 30.648 29.700 0.092 0.000 1.066 318 E HN 0.419 nan 8.360 nan 0.000 0.406 319 W N 1.295 122.671 121.300 0.127 0.000 2.193 319 W HA 0.034 4.712 4.660 0.031 0.000 0.338 319 W C 0.614 177.246 176.519 0.188 0.000 1.310 319 W CA -0.045 57.427 57.345 0.212 0.000 1.243 319 W CB 0.058 29.615 29.460 0.161 0.000 1.165 319 W HN 0.263 nan 8.180 nan 0.000 0.566 320 D N 2.565 123.208 120.400 0.405 0.000 2.454 320 D HA 0.203 4.862 4.640 0.031 0.000 0.225 320 D C 0.681 177.100 176.300 0.199 0.000 1.081 320 D CA -0.338 53.809 54.000 0.244 0.000 0.864 320 D CB 0.451 41.350 40.800 0.164 0.000 1.040 320 D HN 0.305 nan 8.370 nan 0.000 0.517 321 R N 2.249 122.877 120.500 0.214 0.000 2.335 321 R HA 0.086 4.445 4.340 0.031 0.000 0.223 321 R C 0.230 176.603 176.300 0.121 0.000 0.940 321 R CA -0.050 56.160 56.100 0.183 0.000 1.086 321 R CB 0.442 30.881 30.300 0.231 0.000 1.073 321 R HN 0.087 nan 8.270 nan 0.000 0.504 322 K N 1.405 121.863 120.400 0.096 0.000 2.234 322 K HA 0.072 4.411 4.320 0.031 0.000 0.282 322 K C -0.103 176.521 176.600 0.039 0.000 1.039 322 K CA -0.589 55.737 56.287 0.064 0.000 0.928 322 K CB 1.360 33.894 32.500 0.057 0.000 1.039 322 K HN -0.146 nan 8.250 nan 0.000 0.470 323 Q N 2.109 121.925 119.800 0.026 0.000 2.239 323 Q HA -0.091 4.268 4.340 0.031 0.000 0.286 323 Q C -0.612 175.387 176.000 -0.001 0.000 1.102 323 Q CA 0.588 56.392 55.803 0.002 0.000 0.936 323 Q CB 0.176 28.911 28.738 -0.005 0.000 1.127 323 Q HN 0.281 nan 8.270 nan 0.000 0.380 324 D N 5.064 125.457 120.400 -0.012 0.000 2.517 324 D HA 0.151 4.810 4.640 0.031 0.000 0.220 324 D C -0.731 175.561 176.300 -0.013 0.000 1.158 324 D CA -0.181 53.814 54.000 -0.009 0.000 0.992 324 D CB -0.315 40.475 40.800 -0.018 0.000 1.058 324 D HN 0.575 nan 8.370 nan 0.000 0.516 325 I N 2.658 123.224 120.570 -0.007 0.000 2.352 325 I HA 0.092 4.281 4.170 0.031 0.000 0.290 325 I C 0.960 177.073 176.117 -0.006 0.000 1.036 325 I CA -0.561 60.734 61.300 -0.009 0.000 1.336 325 I CB 0.893 38.889 38.000 -0.006 0.000 1.407 325 I HN 0.004 nan 8.210 nan 0.000 0.497 326 K N 7.109 127.505 120.400 -0.008 0.000 2.383 326 K HA 0.146 4.485 4.320 0.031 0.000 0.286 326 K C -0.466 176.132 176.600 -0.004 0.000 1.051 326 K CA -0.285 55.998 56.287 -0.005 0.000 0.974 326 K CB 0.491 32.986 32.500 -0.007 0.000 0.968 326 K HN 0.525 nan 8.250 nan 0.000 0.475 327 Q N 4.890 124.690 119.800 -0.001 0.000 2.349 327 Q HA 0.130 4.488 4.340 0.031 0.000 0.254 327 Q C 0.473 176.472 176.000 -0.001 0.000 0.980 327 Q CA -0.196 55.607 55.803 -0.000 0.000 0.924 327 Q CB 1.064 29.803 28.738 0.002 0.000 1.209 327 Q HN 0.656 nan 8.270 nan 0.000 0.445 328 L N 1.895 123.117 121.223 -0.002 0.000 2.591 328 L HA 0.035 4.394 4.340 0.031 0.000 0.228 328 L C 0.150 177.020 176.870 -0.001 0.000 1.133 328 L CA 0.199 55.038 54.840 -0.002 0.000 0.880 328 L CB -0.429 41.628 42.059 -0.003 0.000 1.033 328 L HN 0.672 nan 8.230 nan 0.000 0.450 329 N N -0.189 118.511 118.700 -0.000 0.000 3.179 329 N HA 0.447 5.205 4.740 0.031 0.000 0.250 329 N C -1.117 174.393 175.510 0.001 0.000 1.507 329 N CA -0.792 52.258 53.050 0.000 0.000 0.883 329 N CB 1.406 39.893 38.487 -0.000 0.000 1.435 329 N HN 0.062 nan 8.380 nan 0.000 0.532 330 Q N 0.000 119.801 119.800 0.001 0.000 2.315 330 Q HA 0.000 4.359 4.340 0.031 0.000 0.214 330 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 330 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 330 Q HN 0.000 nan 8.270 nan 0.000 0.481