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_B 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 0.000 175.021 174.990 0.052 0.000 1.270 1 C CA 0.000 59.030 59.018 0.020 0.000 1.963 1 C CB 0.000 27.759 27.740 0.031 0.000 2.134 2 S N 0.715 116.419 115.700 0.006 0.000 2.546 2 S HA 0.966 6.421 4.470 1.643 0.000 0.274 2 S C -0.823 173.748 174.600 -0.047 0.000 1.121 2 S CA -0.500 57.700 58.200 0.001 0.000 0.887 2 S CB 2.026 65.228 63.200 0.003 0.000 1.094 2 S HN 1.318 nan 8.310 nan 0.000 0.474 3 S N 1.304 116.965 115.700 -0.065 0.000 2.570 3 S HA 0.887 6.343 4.470 1.643 0.000 0.270 3 S C -1.294 173.236 174.600 -0.117 0.000 1.149 3 S CA -0.981 57.144 58.200 -0.124 0.000 0.837 3 S CB 1.223 64.433 63.200 0.016 0.000 1.124 3 S HN 1.208 nan 8.310 nan 0.000 0.465 4 L N -0.873 120.242 121.223 -0.179 0.000 2.622 4 L HA 0.930 6.256 4.340 1.643 0.000 0.258 4 L C -0.906 175.963 176.870 -0.001 0.000 0.996 4 L CA -0.886 53.914 54.840 -0.068 0.000 0.858 4 L CB 1.681 43.682 42.059 -0.096 0.000 1.449 4 L HN 0.933 nan 8.230 nan 0.000 0.411 5 S N 1.379 117.148 115.700 0.115 0.000 2.621 5 S HA 0.916 6.372 4.470 1.643 0.000 0.302 5 S C -0.336 174.289 174.600 0.043 0.000 1.093 5 S CA -0.586 57.697 58.200 0.137 0.000 1.017 5 S CB 1.885 65.207 63.200 0.204 0.000 1.077 5 S HN 0.999 nan 8.310 nan 0.000 0.517 6 I N -1.847 118.741 120.570 0.030 0.000 3.174 6 I HA 0.841 5.997 4.170 1.643 0.000 0.313 6 I C -1.076 175.046 176.117 0.008 0.000 1.155 6 I CA -1.410 59.892 61.300 0.004 0.000 0.977 6 I CB 2.196 40.185 38.000 -0.018 0.000 1.248 6 I HN 0.650 nan 8.210 nan 0.000 0.453 7 R N 1.936 122.435 120.500 -0.001 0.000 2.494 7 R HA 0.542 5.868 4.340 1.643 0.000 0.305 7 R C -0.426 175.868 176.300 -0.010 0.000 0.959 7 R CA -0.130 55.970 56.100 -0.000 0.000 0.864 7 R CB 1.617 31.919 30.300 0.003 0.000 1.159 7 R HN 0.947 nan 8.270 nan 0.000 0.446 8 T N -0.021 114.525 114.554 -0.013 0.000 2.788 8 T HA 0.114 5.450 4.350 1.643 0.000 0.287 8 T C 0.930 175.623 174.700 -0.013 0.000 1.007 8 T CA -0.296 61.792 62.100 -0.019 0.000 1.005 8 T CB 1.095 69.948 68.868 -0.025 0.000 1.012 8 T HN 0.534 nan 8.240 nan 0.000 0.530 9 T N 1.122 115.668 114.554 -0.014 0.000 2.833 9 T HA -0.079 5.256 4.350 1.643 0.000 0.269 9 T C 1.264 175.960 174.700 -0.007 0.000 1.054 9 T CA 1.502 63.596 62.100 -0.010 0.000 1.135 9 T CB -0.477 68.385 68.868 -0.010 0.000 0.869 9 T HN 0.907 nan 8.240 nan 0.000 0.466 10 D N 0.649 121.044 120.400 -0.009 0.000 2.370 10 D HA 0.072 5.698 4.640 1.643 0.000 0.230 10 D C 0.012 176.310 176.300 -0.003 0.000 1.143 10 D CA -0.107 53.889 54.000 -0.005 0.000 0.834 10 D CB -0.472 40.325 40.800 -0.006 0.000 0.944 10 D HN 0.118 nan 8.370 nan 0.000 0.504 11 D N -0.104 120.295 120.400 -0.002 0.000 2.775 11 D HA -0.161 5.465 4.640 1.643 0.000 0.235 11 D C -0.913 175.389 176.300 0.004 0.000 1.120 11 D CA 0.587 54.587 54.000 0.001 0.000 0.708 11 D CB -1.037 39.764 40.800 0.002 0.000 1.084 11 D HN 0.430 nan 8.370 nan 0.000 0.434 12 K N -0.078 120.324 120.400 0.003 0.000 2.203 12 K HA 0.637 5.943 4.320 1.643 0.000 0.251 12 K C -0.388 176.220 176.600 0.014 0.000 0.944 12 K CA -0.773 55.520 56.287 0.010 0.000 0.829 12 K CB 1.774 34.280 32.500 0.009 0.000 1.125 12 K HN -0.090 nan 8.250 nan 0.000 0.430 13 S N 2.176 117.892 115.700 0.028 0.000 2.462 13 S HA 0.498 5.954 4.470 1.643 0.000 0.294 13 S C -0.854 173.783 174.600 0.062 0.000 1.144 13 S CA -0.707 57.518 58.200 0.041 0.000 1.088 13 S CB 0.432 63.660 63.200 0.047 0.000 1.009 13 S HN 0.283 nan 8.310 nan 0.000 0.484 14 L N 3.033 124.293 121.223 0.062 0.000 2.354 14 L HA 0.728 6.054 4.340 1.643 0.000 0.264 14 L C -0.868 176.094 176.870 0.154 0.000 1.008 14 L CA -0.563 54.326 54.840 0.081 0.000 0.819 14 L CB 1.524 43.572 42.059 -0.018 0.000 1.339 14 L HN 0.665 nan 8.230 nan 0.000 0.420 15 F N 1.339 121.301 119.950 0.020 0.000 2.578 15 F HA 0.896 6.402 4.527 1.633 0.000 0.311 15 F C -0.954 174.878 175.800 0.053 0.000 1.094 15 F CA -0.545 57.474 58.000 0.032 0.000 0.923 15 F CB 1.731 40.763 39.000 0.053 0.000 1.230 15 F HN 0.565 nan 8.300 nan 0.000 0.450 16 A N 4.543 126.784 122.820 -0.965 0.000 2.556 16 A HA 0.954 6.260 4.320 1.643 0.000 0.294 16 A C -1.541 175.596 177.584 -0.745 0.000 1.091 16 A CA -0.938 50.734 52.037 -0.608 0.000 0.704 16 A CB 1.932 20.848 19.000 -0.141 0.000 1.300 16 A HN 1.005 nan 8.150 nan 0.000 0.406 17 R N -0.776 119.533 120.500 -0.318 0.000 2.707 17 R HA 0.731 6.056 4.340 1.643 0.000 0.272 17 R C -0.658 175.560 176.300 -0.136 0.000 1.011 17 R CA 0.042 56.018 56.100 -0.207 0.000 0.893 17 R CB 0.584 30.831 30.300 -0.089 0.000 1.233 17 R HN 0.789 nan 8.270 nan 0.000 0.464 18 T N -0.542 113.916 114.554 -0.159 0.000 2.909 18 T HA 0.566 5.901 4.350 1.643 0.000 0.286 18 T C -0.058 174.451 174.700 -0.318 0.000 1.002 18 T CA -0.850 61.106 62.100 -0.239 0.000 1.074 18 T CB 1.077 69.846 68.868 -0.164 0.000 0.984 18 T HN 0.624 nan 8.240 nan 0.000 0.495 19 M N 2.988 122.252 119.600 -0.559 0.000 2.114 19 M HA 0.436 5.902 4.480 1.643 0.000 0.332 19 M C -1.841 174.249 176.300 -0.350 0.000 1.014 19 M CA -0.678 54.303 55.300 -0.532 0.000 0.956 19 M CB 0.632 32.631 32.600 -1.002 0.000 1.551 19 M HN 0.513 nan 8.290 nan 0.000 0.427 20 D N 5.320 125.595 120.400 -0.208 0.000 2.308 20 D HA 0.578 6.204 4.640 1.643 0.000 0.242 20 D C -1.356 174.902 176.300 -0.070 0.000 1.059 20 D CA 0.306 54.194 54.000 -0.187 0.000 0.830 20 D CB 1.259 41.978 40.800 -0.134 0.000 1.161 20 D HN 0.517 nan 8.370 nan 0.000 0.494 21 F N -0.298 119.391 119.950 -0.436 0.000 2.831 21 F HA 0.234 5.745 4.527 1.640 0.000 0.318 21 F C 0.818 176.418 175.800 -0.334 0.000 1.174 21 F CA -0.708 57.076 58.000 -0.360 0.000 0.918 21 F CB 1.469 40.289 39.000 -0.300 0.000 1.364 21 F HN 0.154 nan 8.300 nan 0.000 0.475 22 T N -0.837 113.417 114.554 -0.501 0.000 3.069 22 T HA 0.381 5.716 4.350 1.643 0.000 0.252 22 T C -0.115 174.576 174.700 -0.016 0.000 1.053 22 T CA 0.371 62.321 62.100 -0.249 0.000 0.964 22 T CB -0.298 68.350 68.868 -0.366 0.000 1.005 22 T HN 0.544 nan 8.240 nan 0.000 0.532 23 M N -1.039 118.633 119.600 0.120 0.000 2.682 23 M HA 0.578 6.044 4.480 1.643 0.000 0.272 23 M C -1.773 174.677 176.300 0.251 0.000 1.232 23 M CA -0.795 54.627 55.300 0.203 0.000 0.849 23 M CB 2.241 34.950 32.600 0.182 0.000 1.695 23 M HN -0.126 nan 8.290 nan 0.000 0.481 24 E N 2.922 123.245 120.200 0.205 0.000 2.489 24 E HA 0.426 5.762 4.350 1.643 0.000 0.232 24 E C -2.549 174.114 176.600 0.105 0.000 0.990 24 E CA -1.768 54.746 56.400 0.190 0.000 0.768 24 E CB 1.122 30.988 29.700 0.277 0.000 1.270 24 E HN 0.623 nan 8.360 nan 0.000 0.423 25 P HA 0.028 nan 4.420 nan 0.000 0.269 25 P C -0.252 177.024 177.300 -0.040 0.000 1.215 25 P CA -0.204 62.910 63.100 0.023 0.000 0.780 25 P CB 0.623 32.335 31.700 0.020 0.000 0.898 26 D N 1.004 121.356 120.400 -0.079 0.000 2.502 26 D HA 0.098 5.724 4.640 1.643 0.000 0.249 26 D C -0.673 175.488 176.300 -0.232 0.000 1.188 26 D CA 0.843 54.737 54.000 -0.177 0.000 0.890 26 D CB 0.050 40.773 40.800 -0.129 0.000 1.140 26 D HN 0.145 nan 8.370 nan 0.000 0.505 27 S N 2.951 118.366 115.700 -0.475 0.000 2.569 27 S HA 0.729 6.185 4.470 1.643 0.000 0.280 27 S C -0.736 173.346 174.600 -0.864 0.000 1.111 27 S CA -1.046 56.861 58.200 -0.488 0.000 0.887 27 S CB 1.970 65.016 63.200 -0.255 0.000 1.095 27 S HN 0.641 nan 8.310 nan 0.000 0.476 28 K N -0.843 119.221 120.400 -0.560 0.000 2.614 28 K HA 0.568 5.874 4.320 1.643 0.000 0.293 28 K C -1.735 174.716 176.600 -0.248 0.000 1.045 28 K CA -0.903 55.112 56.287 -0.454 0.000 0.880 28 K CB 0.497 32.809 32.500 -0.314 0.000 1.552 28 K HN 0.320 nan 8.250 nan 0.000 0.404 29 V N 1.849 121.686 119.914 -0.128 0.000 2.530 29 V HA 0.328 5.434 4.120 1.643 0.000 0.282 29 V C -0.032 176.021 176.094 -0.068 0.000 1.048 29 V CA -0.328 61.888 62.300 -0.140 0.000 0.997 29 V CB 0.477 32.289 31.823 -0.018 0.000 0.987 29 V HN 0.489 nan 8.190 nan 0.000 0.477 30 I N 5.800 126.258 120.570 -0.185 0.000 2.436 30 I HA 0.477 5.633 4.170 1.643 0.000 0.289 30 I C -0.461 175.534 176.117 -0.203 0.000 1.010 30 I CA -0.419 60.765 61.300 -0.193 0.000 1.098 30 I CB 1.994 39.838 38.000 -0.259 0.000 1.266 30 I HN 0.406 nan 8.210 nan 0.000 0.434 31 I N 6.561 127.030 120.570 -0.169 0.000 2.312 31 I HA 0.269 5.425 4.170 1.643 0.000 0.290 31 I C -0.371 175.505 176.117 -0.401 0.000 1.008 31 I CA -0.763 60.404 61.300 -0.221 0.000 1.226 31 I CB 1.531 39.492 38.000 -0.065 0.000 1.371 31 I HN 0.204 nan 8.210 nan 0.000 0.468 32 V N 9.177 128.699 119.914 -0.653 0.000 2.364 32 V HA 0.272 5.378 4.120 1.643 0.000 0.272 32 V C -1.846 173.918 176.094 -0.550 0.000 1.036 32 V CA -1.554 60.254 62.300 -0.820 0.000 0.880 32 V CB 0.926 31.937 31.823 -1.352 0.000 0.991 32 V HN 0.585 nan 8.190 nan 0.000 0.460 33 P HA 0.255 nan 4.420 nan 0.000 0.274 33 P C -0.333 176.953 177.300 -0.024 0.000 1.256 33 P CA -0.681 62.349 63.100 -0.117 0.000 0.795 33 P CB 0.861 32.535 31.700 -0.044 0.000 1.038 34 R N 1.187 121.706 120.500 0.031 0.000 2.698 34 R HA 0.044 5.369 4.340 1.643 0.000 0.266 34 R C 0.802 177.141 176.300 0.064 0.000 1.026 34 R CA 0.155 56.293 56.100 0.063 0.000 1.102 34 R CB -0.593 29.741 30.300 0.057 0.000 0.978 34 R HN 0.522 nan 8.270 nan 0.000 0.436 35 N N 0.158 118.891 118.700 0.056 0.000 2.741 35 N HA -0.293 5.433 4.740 1.643 0.000 0.251 35 N C 0.168 175.704 175.510 0.043 0.000 1.112 35 N CA 1.286 54.353 53.050 0.029 0.000 0.750 35 N CB -1.466 37.021 38.487 0.000 0.000 1.119 35 N HN 0.697 nan 8.380 nan 0.000 0.561 36 Y N 0.968 121.244 120.300 -0.040 0.000 2.184 36 Y HA 0.109 5.645 4.550 1.643 0.000 0.290 36 Y C 1.592 177.465 175.900 -0.045 0.000 1.129 36 Y CA 2.247 60.315 58.100 -0.053 0.000 1.144 36 Y CB 0.012 38.422 38.460 -0.083 0.000 0.995 36 Y HN 0.379 nan 8.280 nan 0.000 0.513 37 G N 1.053 109.896 108.800 0.071 0.000 3.055 37 G HA2 -0.045 4.901 3.960 1.643 0.000 0.686 37 G HA3 -0.045 4.901 3.960 1.643 0.000 0.686 37 G C -1.475 173.452 174.900 0.045 0.000 1.087 37 G CA -0.379 44.713 45.100 -0.014 0.000 0.779 37 G HN 0.184 nan 8.290 nan 0.000 0.599 38 I N 2.594 123.157 120.570 -0.010 0.000 2.499 38 I HA 0.452 5.608 4.170 1.643 0.000 0.288 38 I C 0.770 176.735 176.117 -0.254 0.000 1.048 38 I CA -1.137 60.104 61.300 -0.098 0.000 1.062 38 I CB 1.750 39.728 38.000 -0.037 0.000 1.238 38 I HN 0.537 nan 8.210 nan 0.000 0.426 39 R N 4.089 124.334 120.500 -0.426 0.000 2.756 39 R HA 0.160 5.486 4.340 1.643 0.000 0.264 39 R C 0.946 176.916 176.300 -0.551 0.000 1.026 39 R CA -0.011 55.817 56.100 -0.454 0.000 1.121 39 R CB 0.930 30.961 30.300 -0.448 0.000 0.999 39 R HN 0.606 nan 8.270 nan 0.000 0.449 40 L N 1.646 122.708 121.223 -0.269 0.000 2.168 40 L HA 0.139 5.465 4.340 1.643 0.000 0.203 40 L C 0.586 177.456 176.870 -0.001 0.000 1.078 40 L CA 0.934 55.664 54.840 -0.182 0.000 0.780 40 L CB 0.088 42.060 42.059 -0.145 0.000 0.939 40 L HN 0.299 nan 8.230 nan 0.000 0.451 41 L N -1.257 119.980 121.223 0.022 0.000 2.388 41 L HA 0.269 5.595 4.340 1.643 0.000 0.264 41 L C 0.706 177.660 176.870 0.139 0.000 0.998 41 L CA -0.605 54.299 54.840 0.107 0.000 0.817 41 L CB 2.287 44.367 42.059 0.034 0.000 1.338 41 L HN -0.175 nan 8.230 nan 0.000 0.414 42 E N 0.818 121.116 120.200 0.163 0.000 2.152 42 E HA -0.069 5.267 4.350 1.643 0.000 0.192 42 E C 0.915 177.552 176.600 0.062 0.000 0.983 42 E CA 1.125 57.601 56.400 0.126 0.000 0.818 42 E CB 0.275 30.027 29.700 0.087 0.000 0.758 42 E HN 0.419 nan 8.360 nan 0.000 0.467 43 K N 0.725 121.151 120.400 0.044 0.000 2.404 43 K HA 0.087 5.392 4.320 1.643 0.000 0.194 43 K C 0.116 176.727 176.600 0.019 0.000 1.023 43 K CA 0.264 56.567 56.287 0.027 0.000 1.094 43 K CB 0.710 33.225 32.500 0.024 0.000 0.841 43 K HN -0.024 nan 8.250 nan 0.000 0.523 44 E N 0.239 120.449 120.200 0.017 0.000 2.317 44 E HA 0.147 5.483 4.350 1.643 0.000 0.270 44 E C -0.230 176.367 176.600 -0.005 0.000 0.885 44 E CA -0.472 55.931 56.400 0.005 0.000 0.760 44 E CB 1.561 31.262 29.700 0.003 0.000 1.227 44 E HN -0.156 nan 8.360 nan 0.000 0.434 45 N N -0.269 118.423 118.700 -0.012 0.000 2.457 45 N HA -0.005 5.721 4.740 1.643 0.000 0.180 45 N C 0.132 175.620 175.510 -0.037 0.000 1.050 45 N CA 0.219 53.256 53.050 -0.022 0.000 0.906 45 N CB 0.346 38.821 38.487 -0.020 0.000 0.968 45 N HN 0.160 nan 8.380 nan 0.000 0.445 46 V N 1.382 121.274 119.914 -0.036 0.000 2.557 46 V HA -0.012 5.094 4.120 1.643 0.000 0.301 46 V C 0.183 176.235 176.094 -0.069 0.000 1.026 46 V CA 0.073 62.346 62.300 -0.044 0.000 1.137 46 V CB 0.657 32.461 31.823 -0.033 0.000 0.917 46 V HN -0.147 nan 8.190 nan 0.000 0.484 47 V N 6.401 126.272 119.914 -0.072 0.000 2.495 47 V HA 0.455 5.561 4.120 1.643 0.000 0.298 47 V C -0.069 175.982 176.094 -0.071 0.000 1.031 47 V CA -0.676 61.568 62.300 -0.092 0.000 0.871 47 V CB 1.908 33.672 31.823 -0.100 0.000 0.988 47 V HN 0.574 nan 8.190 nan 0.000 0.432 48 I N 4.169 124.698 120.570 -0.069 0.000 2.315 48 I HA 0.246 5.401 4.170 1.643 0.000 0.291 48 I C 0.609 176.707 176.117 -0.032 0.000 1.006 48 I CA -0.246 61.030 61.300 -0.040 0.000 1.265 48 I CB 1.034 39.024 38.000 -0.017 0.000 1.387 48 I HN 0.687 nan 8.210 nan 0.000 0.475 49 N N 6.202 124.881 118.700 -0.035 0.000 2.411 49 N HA -0.065 5.661 4.740 1.643 0.000 0.261 49 N C -0.220 175.278 175.510 -0.020 0.000 1.248 49 N CA 0.014 53.046 53.050 -0.030 0.000 0.885 49 N CB 0.525 38.986 38.487 -0.044 0.000 1.062 49 N HN 0.677 nan 8.380 nan 0.000 0.471 50 N N 1.588 120.302 118.700 0.022 0.000 2.419 50 N HA 0.125 5.851 4.740 1.643 0.000 0.264 50 N C 0.569 176.052 175.510 -0.046 0.000 1.031 50 N CA -0.751 52.321 53.050 0.036 0.000 0.951 50 N CB 1.437 40.048 38.487 0.206 0.000 1.101 50 N HN 0.184 nan 8.380 nan 0.000 0.488 51 S N 1.299 116.865 115.700 -0.223 0.000 2.383 51 S HA -0.120 5.336 4.470 1.643 0.000 0.229 51 S C -0.176 174.212 174.600 -0.352 0.000 1.030 51 S CA 1.080 59.019 58.200 -0.436 0.000 1.002 51 S CB -0.437 62.222 63.200 -0.901 0.000 0.829 51 S HN 0.598 nan 8.310 nan 0.000 0.467 52 Y N 0.140 120.510 120.300 0.117 0.000 2.429 52 Y HA 0.695 6.231 4.550 1.643 0.000 0.342 52 Y C 0.272 176.310 175.900 0.229 0.000 1.004 52 Y CA -2.076 56.108 58.100 0.140 0.000 1.075 52 Y CB 0.627 39.163 38.460 0.126 0.000 1.214 52 Y HN 0.032 nan 8.280 nan 0.000 0.455 53 A N 3.335 126.348 122.820 0.321 0.000 2.351 53 A HA 0.727 6.033 4.320 1.643 0.000 0.257 53 A C -0.879 176.889 177.584 0.306 0.000 1.087 53 A CA -0.089 52.050 52.037 0.170 0.000 0.798 53 A CB -0.277 18.757 19.000 0.056 0.000 1.033 53 A HN 0.695 nan 8.150 nan 0.000 0.488 54 F N -0.908 119.064 119.950 0.037 0.000 2.686 54 F HA 0.707 6.220 4.527 1.644 0.000 0.311 54 F C -0.954 174.828 175.800 -0.030 0.000 1.128 54 F CA -1.273 56.740 58.000 0.021 0.000 0.946 54 F CB 1.476 40.501 39.000 0.042 0.000 1.336 54 F HN 0.532 nan 8.300 nan 0.000 0.457 55 V N 1.080 121.067 119.914 0.123 0.000 2.709 55 V HA 1.006 6.112 4.120 1.643 0.000 0.308 55 V C -0.503 175.471 176.094 -0.199 0.000 1.062 55 V CA 0.361 62.615 62.300 -0.076 0.000 0.901 55 V CB 1.339 33.125 31.823 -0.061 0.000 1.003 55 V HN 1.612 nan 8.190 nan 0.000 0.425 56 G N 4.742 113.265 108.800 -0.462 0.000 2.427 56 G HA2 0.457 5.403 3.960 1.643 0.000 0.306 56 G HA3 0.457 5.403 3.960 1.643 0.000 0.306 56 G C -1.671 172.813 174.900 -0.693 0.000 1.280 56 G CA -0.773 43.808 45.100 -0.866 0.000 0.837 56 G HN 0.887 nan 8.290 nan 0.000 0.482 57 M N 0.588 119.933 119.600 -0.424 0.000 2.249 57 M HA 0.709 6.175 4.480 1.643 0.000 0.351 57 M C 0.536 176.520 176.300 -0.526 0.000 1.180 57 M CA 0.870 55.984 55.300 -0.310 0.000 1.127 57 M CB 1.074 33.607 32.600 -0.111 0.000 1.546 57 M HN 1.442 nan 8.290 nan 0.000 0.461 58 G N 0.815 109.182 108.800 -0.721 0.000 2.428 58 G HA2 0.474 5.420 3.960 1.643 0.000 0.305 58 G HA3 0.474 5.420 3.960 1.643 0.000 0.305 58 G C -1.944 172.525 174.900 -0.718 0.000 1.260 58 G CA -0.524 43.819 45.100 -1.263 0.000 0.853 58 G HN 0.718 nan 8.290 nan 0.000 0.480 59 S N -1.244 114.170 115.700 -0.477 0.000 2.513 59 S HA 0.616 6.072 4.470 1.643 0.000 0.299 59 S C 0.763 175.287 174.600 -0.127 0.000 1.087 59 S CA 0.490 58.578 58.200 -0.186 0.000 1.012 59 S CB 1.457 64.645 63.200 -0.020 0.000 1.044 59 S HN 1.417 nan 8.310 nan 0.000 0.485 60 T N 0.427 114.916 114.554 -0.108 0.000 3.176 60 T HA 0.280 5.616 4.350 1.643 0.000 0.263 60 T C 0.185 174.867 174.700 -0.030 0.000 1.021 60 T CA -0.266 61.794 62.100 -0.067 0.000 0.905 60 T CB -0.057 68.758 68.868 -0.088 0.000 1.057 60 T HN 0.456 nan 8.240 nan 0.000 0.558 61 D N 1.743 122.126 120.400 -0.028 0.000 2.317 61 D HA 0.192 5.818 4.640 1.643 0.000 0.211 61 D C 1.196 177.498 176.300 0.004 0.000 0.966 61 D CA 0.364 54.354 54.000 -0.016 0.000 0.876 61 D CB 0.250 41.038 40.800 -0.021 0.000 0.927 61 D HN 0.713 nan 8.370 nan 0.000 0.519 62 I N -3.454 117.130 120.570 0.023 0.000 3.709 62 I HA 0.272 5.428 4.170 1.643 0.000 0.274 62 I C 1.403 177.582 176.117 0.105 0.000 1.240 62 I CA -0.725 60.606 61.300 0.053 0.000 1.076 62 I CB 0.580 38.597 38.000 0.028 0.000 1.389 62 I HN -0.444 nan 8.210 nan 0.000 0.529 63 T N 0.379 115.025 114.554 0.154 0.000 2.746 63 T HA -0.005 5.331 4.350 1.643 0.000 0.267 63 T C 0.791 175.570 174.700 0.131 0.000 1.039 63 T CA 1.359 63.532 62.100 0.121 0.000 1.142 63 T CB -0.252 68.677 68.868 0.101 0.000 0.866 63 T HN 0.610 nan 8.240 nan 0.000 0.444 64 S N 0.982 116.808 115.700 0.211 0.000 2.600 64 S HA 0.491 5.947 4.470 1.643 0.000 0.300 64 S C -2.736 172.022 174.600 0.262 0.000 1.087 64 S CA -1.395 56.914 58.200 0.183 0.000 0.965 64 S CB 1.826 65.001 63.200 -0.042 0.000 1.089 64 S HN 0.087 nan 8.310 nan 0.000 0.496 65 P HA 0.117 nan 4.420 nan 0.000 0.265 65 P C -1.081 176.338 177.300 0.198 0.000 1.193 65 P CA -0.084 63.069 63.100 0.088 0.000 0.765 65 P CB 0.265 31.936 31.700 -0.047 0.000 0.823 66 V N 5.227 125.200 119.914 0.099 0.000 2.347 66 V HA 0.234 5.339 4.120 1.643 0.000 0.280 66 V C 0.351 176.426 176.094 -0.032 0.000 1.021 66 V CA -0.577 61.783 62.300 0.100 0.000 0.847 66 V CB 1.242 33.084 31.823 0.033 0.000 0.990 66 V HN 0.409 nan 8.190 nan 0.000 0.444 67 L N 5.253 126.520 121.223 0.072 0.000 2.317 67 L HA 0.438 5.764 4.340 1.643 0.000 0.281 67 L C 0.420 177.379 176.870 0.148 0.000 1.024 67 L CA -0.246 54.589 54.840 -0.009 0.000 0.810 67 L CB 1.701 43.846 42.059 0.143 0.000 1.240 67 L HN 0.627 nan 8.230 nan 0.000 0.427 68 Y N 0.729 121.117 120.300 0.145 0.000 2.448 68 Y HA 0.032 5.568 4.550 1.643 0.000 0.289 68 Y C 0.624 176.655 175.900 0.218 0.000 1.114 68 Y CA -0.872 57.334 58.100 0.176 0.000 1.235 68 Y CB -0.014 38.590 38.460 0.239 0.000 1.045 68 Y HN 0.659 nan 8.280 nan 0.000 0.554 69 D N -3.138 117.488 120.400 0.376 0.000 2.710 69 D HA 0.564 6.190 4.640 1.643 0.000 0.276 69 D C -0.248 176.242 176.300 0.316 0.000 1.267 69 D CA -0.443 53.780 54.000 0.372 0.000 0.772 69 D CB 1.449 42.583 40.800 0.556 0.000 1.299 69 D HN 0.180 nan 8.370 nan 0.000 0.421 70 G N -1.421 107.582 108.800 0.339 0.000 2.315 70 G HA2 0.507 5.452 3.960 1.643 0.000 0.294 70 G HA3 0.507 5.452 3.960 1.643 0.000 0.294 70 G C -2.064 173.005 174.900 0.282 0.000 1.300 70 G CA -0.220 45.056 45.100 0.294 0.000 0.843 70 G HN 1.130 nan 8.290 nan 0.000 0.527 71 V N 0.756 120.829 119.914 0.265 0.000 2.789 71 V HA 0.760 5.866 4.120 1.643 0.000 0.311 71 V C -0.764 175.449 176.094 0.197 0.000 1.073 71 V CA -0.505 61.922 62.300 0.212 0.000 0.921 71 V CB 1.785 33.745 31.823 0.228 0.000 1.009 71 V HN 1.411 nan 8.190 nan 0.000 0.426 72 N N 3.518 122.304 118.700 0.143 0.000 2.502 72 N HA 0.296 6.022 4.740 1.643 0.000 0.280 72 N C 0.628 176.182 175.510 0.073 0.000 1.223 72 N CA -0.082 53.065 53.050 0.162 0.000 0.966 72 N CB 0.788 39.355 38.487 0.132 0.000 1.203 72 N HN 0.801 nan 8.380 nan 0.000 0.565 73 E N -1.100 119.140 120.200 0.068 0.000 2.472 73 E HA -0.089 5.247 4.350 1.643 0.000 0.200 73 E C 0.086 176.638 176.600 -0.080 0.000 1.046 73 E CA 0.747 57.156 56.400 0.015 0.000 0.871 73 E CB -0.131 29.604 29.700 0.058 0.000 0.806 73 E HN 0.362 nan 8.360 nan 0.000 0.533 74 K N -0.005 120.282 120.400 -0.187 0.000 2.399 74 K HA 0.159 5.465 4.320 1.643 0.000 0.204 74 K C 0.909 177.434 176.600 -0.126 0.000 1.023 74 K CA 0.448 56.596 56.287 -0.231 0.000 1.127 74 K CB 1.167 33.372 32.500 -0.491 0.000 0.856 74 K HN 0.319 nan 8.250 nan 0.000 0.514 75 G N 1.744 110.509 108.800 -0.059 0.000 2.159 75 G HA2 -0.258 4.688 3.960 1.643 0.000 0.256 75 G HA3 -0.258 4.688 3.960 1.643 0.000 0.256 75 G C -0.115 174.784 174.900 -0.001 0.000 0.977 75 G CA 0.090 45.185 45.100 -0.009 0.000 0.652 75 G HN 0.273 nan 8.290 nan 0.000 0.531 76 L N 1.220 122.429 121.223 -0.024 0.000 2.367 76 L HA 0.774 6.100 4.340 1.643 0.000 0.275 76 L C 0.539 177.439 176.870 0.051 0.000 1.129 76 L CA 0.060 54.900 54.840 0.001 0.000 0.839 76 L CB 0.544 42.582 42.059 -0.035 0.000 1.133 76 L HN 0.261 nan 8.230 nan 0.000 0.453 77 M N 4.217 123.846 119.600 0.049 0.000 2.602 77 M HA 0.806 6.272 4.480 1.643 0.000 0.312 77 M C 0.122 176.346 176.300 -0.127 0.000 1.181 77 M CA -0.516 54.791 55.300 0.012 0.000 0.910 77 M CB 2.213 34.826 32.600 0.022 0.000 1.723 77 M HN 0.729 nan 8.290 nan 0.000 0.459 78 G N 0.641 109.289 108.800 -0.253 0.000 2.559 78 G HA2 0.849 5.795 3.960 1.643 0.000 0.291 78 G HA3 0.849 5.795 3.960 1.643 0.000 0.291 78 G C -2.456 172.204 174.900 -0.399 0.000 1.424 78 G CA -0.445 44.300 45.100 -0.593 0.000 0.786 78 G HN 0.965 nan 8.290 nan 0.000 0.485 79 A N -0.294 122.267 122.820 -0.432 0.000 2.604 79 A HA 0.775 6.081 4.320 1.643 0.000 0.295 79 A C -0.539 177.021 177.584 -0.040 0.000 1.067 79 A CA -0.301 51.731 52.037 -0.009 0.000 0.683 79 A CB 1.433 20.623 19.000 0.317 0.000 1.281 79 A HN 1.831 nan 8.150 nan 0.000 0.407 80 M N 1.141 120.805 119.600 0.106 0.000 2.268 80 M HA 0.865 6.331 4.480 1.643 0.000 0.344 80 M C -1.697 174.627 176.300 0.040 0.000 1.106 80 M CA -0.433 54.880 55.300 0.022 0.000 1.010 80 M CB 0.881 33.559 32.600 0.130 0.000 1.649 80 M HN 0.402 nan 8.290 nan 0.000 0.443 81 L N 2.465 123.704 121.223 0.027 0.000 2.301 81 L HA 0.595 5.921 4.340 1.643 0.000 0.264 81 L C -0.674 176.372 176.870 0.294 0.000 1.016 81 L CA -0.531 54.418 54.840 0.181 0.000 0.821 81 L CB 1.415 43.599 42.059 0.208 0.000 1.346 81 L HN 0.558 nan 8.230 nan 0.000 0.429 82 Y N 0.548 120.943 120.300 0.158 0.000 2.457 82 Y HA 0.085 5.618 4.550 1.639 0.000 0.341 82 Y C -0.279 175.699 175.900 0.130 0.000 1.240 82 Y CA 0.650 58.847 58.100 0.162 0.000 1.437 82 Y CB 0.386 38.952 38.460 0.176 0.000 1.328 82 Y HN 0.409 nan 8.280 nan 0.000 0.588 83 Y N 2.186 122.365 120.300 -0.202 0.000 2.810 83 Y HA 0.535 6.067 4.550 1.637 0.000 0.272 83 Y C -0.290 175.542 175.900 -0.114 0.000 0.938 83 Y CA -1.119 56.805 58.100 -0.295 0.000 1.129 83 Y CB -0.360 37.854 38.460 -0.409 0.000 1.192 83 Y HN 0.657 nan 8.280 nan 0.000 0.630 84 A N 0.891 123.704 122.820 -0.012 0.000 2.498 84 A HA 0.407 5.713 4.320 1.643 0.000 0.239 84 A C 1.463 178.995 177.584 -0.086 0.000 1.068 84 A CA 1.212 53.232 52.037 -0.028 0.000 0.766 84 A CB -0.226 18.858 19.000 0.139 0.000 1.003 84 A HN 1.485 nan 8.150 nan 0.000 0.497 85 T N -1.408 113.042 114.554 -0.174 0.000 8.285 85 T HA -0.294 5.042 4.350 1.643 0.000 0.317 85 T C 0.535 174.910 174.700 -0.543 0.000 2.029 85 T CA 2.533 64.449 62.100 -0.307 0.000 3.092 85 T CB -2.386 66.298 68.868 -0.307 0.000 2.254 85 T HN 0.886 nan 8.240 nan 0.000 1.172 86 F N 1.593 121.215 119.950 -0.547 0.000 2.680 86 F HA 0.725 6.250 4.527 1.663 0.000 0.290 86 F C 1.837 177.327 175.800 -0.517 0.000 1.114 86 F CA -0.039 57.561 58.000 -0.666 0.000 1.333 86 F CB 0.196 38.456 39.000 -1.232 0.000 1.091 86 F HN 0.535 nan 8.300 nan 0.000 0.606 87 A N 0.666 123.298 122.820 -0.315 0.000 2.440 87 A HA 0.527 5.833 4.320 1.643 0.000 0.251 87 A C -0.089 177.254 177.584 -0.402 0.000 1.089 87 A CA 0.409 52.356 52.037 -0.150 0.000 0.779 87 A CB -0.183 18.750 19.000 -0.113 0.000 1.022 87 A HN 0.144 nan 8.150 nan 0.000 0.492 88 T N 2.705 117.038 114.554 -0.368 0.000 2.928 88 T HA 0.567 5.903 4.350 1.643 0.000 0.296 88 T C -1.368 173.210 174.700 -0.205 0.000 1.000 88 T CA -0.079 61.840 62.100 -0.303 0.000 0.989 88 T CB 0.485 69.302 68.868 -0.085 0.000 1.005 88 T HN 0.430 nan 8.240 nan 0.000 0.442 89 Y N 0.900 121.251 120.300 0.085 0.000 2.587 89 Y HA 0.802 6.337 4.550 1.642 0.000 0.337 89 Y C 0.383 176.324 175.900 0.068 0.000 1.065 89 Y CA -1.797 56.356 58.100 0.089 0.000 1.126 89 Y CB 1.227 39.740 38.460 0.088 0.000 1.279 89 Y HN 0.778 nan 8.280 nan 0.000 0.489 90 A N 0.500 123.468 122.820 0.248 0.000 2.281 90 A HA 0.478 5.784 4.320 1.643 0.000 0.329 90 A C 0.303 177.961 177.584 0.123 0.000 1.122 90 A CA -0.456 51.669 52.037 0.146 0.000 0.850 90 A CB 0.419 19.489 19.000 0.118 0.000 1.207 90 A HN 0.786 nan 8.150 nan 0.000 0.495 91 D N -0.154 120.299 120.400 0.088 0.000 2.213 91 D HA 0.071 5.697 4.640 1.643 0.000 0.205 91 D C -0.041 176.294 176.300 0.058 0.000 0.961 91 D CA 1.170 55.212 54.000 0.071 0.000 0.853 91 D CB 0.403 41.236 40.800 0.056 0.000 0.967 91 D HN 0.557 nan 8.370 nan 0.000 0.496 92 E N 0.337 120.571 120.200 0.057 0.000 2.343 92 E HA 0.375 5.711 4.350 1.643 0.000 0.270 92 E C -2.550 174.082 176.600 0.054 0.000 0.895 92 E CA -2.003 54.425 56.400 0.048 0.000 0.767 92 E CB 2.134 31.858 29.700 0.040 0.000 1.248 92 E HN -0.119 nan 8.360 nan 0.000 0.440 93 P HA 0.093 nan 4.420 nan 0.000 0.271 93 P C -0.299 177.032 177.300 0.053 0.000 1.218 93 P CA -0.105 63.029 63.100 0.057 0.000 0.780 93 P CB 0.655 32.386 31.700 0.053 0.000 0.901 94 K N 2.138 122.574 120.400 0.059 0.000 2.355 94 K HA 0.067 5.373 4.320 1.643 0.000 0.270 94 K C 0.703 177.327 176.600 0.040 0.000 1.003 94 K CA -0.551 55.765 56.287 0.049 0.000 0.957 94 K CB 0.361 32.892 32.500 0.052 0.000 0.939 94 K HN 0.450 nan 8.250 nan 0.000 0.482 95 K N 1.099 121.518 120.400 0.032 0.000 2.504 95 K HA -0.114 5.192 4.320 1.643 0.000 0.278 95 K C 0.671 177.284 176.600 0.023 0.000 1.025 95 K CA 1.112 57.414 56.287 0.025 0.000 1.093 95 K CB -0.481 32.031 32.500 0.020 0.000 0.873 95 K HN 0.866 nan 8.250 nan 0.000 0.483 96 G N 1.706 110.518 108.800 0.020 0.000 2.176 96 G HA2 -0.282 4.664 3.960 1.643 0.000 0.253 96 G HA3 -0.282 4.664 3.960 1.643 0.000 0.253 96 G C 0.106 175.017 174.900 0.018 0.000 0.979 96 G CA 0.599 45.707 45.100 0.014 0.000 0.641 96 G HN 1.240 nan 8.290 nan 0.000 0.530 97 T N -2.274 112.302 114.554 0.036 0.000 2.930 97 T HA 0.791 6.127 4.350 1.643 0.000 0.290 97 T C -0.116 174.632 174.700 0.081 0.000 1.052 97 T CA -0.815 61.320 62.100 0.059 0.000 1.017 97 T CB 2.167 71.082 68.868 0.079 0.000 1.137 97 T HN 0.438 nan 8.240 nan 0.000 0.511 98 R N 0.092 120.674 120.500 0.137 0.000 2.474 98 R HA 0.636 5.962 4.340 1.643 0.000 0.295 98 R C 0.769 177.135 176.300 0.110 0.000 0.980 98 R CA -0.801 55.373 56.100 0.124 0.000 0.934 98 R CB 1.248 31.633 30.300 0.143 0.000 1.101 98 R HN 0.926 nan 8.270 nan 0.000 0.469 99 G N 1.965 110.791 108.800 0.043 0.000 2.491 99 G HA2 0.335 5.281 3.960 1.643 0.000 0.242 99 G HA3 0.335 5.281 3.960 1.643 0.000 0.242 99 G C -0.561 174.288 174.900 -0.085 0.000 1.266 99 G CA -0.264 44.838 45.100 0.003 0.000 0.844 99 G HN 0.545 nan 8.290 nan 0.000 0.571 100 I N 1.241 121.727 120.570 -0.139 0.000 2.656 100 I HA 0.257 5.412 4.170 1.643 0.000 0.292 100 I C -0.711 175.322 176.117 -0.141 0.000 1.144 100 I CA -1.129 60.035 61.300 -0.227 0.000 1.038 100 I CB 2.081 39.733 38.000 -0.579 0.000 1.244 100 I HN 0.440 nan 8.210 nan 0.000 0.420 101 N N 7.752 126.418 118.700 -0.057 0.000 2.483 101 N HA 0.165 5.890 4.740 1.643 0.000 0.264 101 N C -2.013 173.412 175.510 -0.141 0.000 1.197 101 N CA -1.167 51.826 53.050 -0.095 0.000 0.927 101 N CB 1.765 40.220 38.487 -0.054 0.000 1.065 101 N HN 0.363 nan 8.380 nan 0.000 0.461 102 P HA -0.166 nan 4.420 nan 0.000 0.218 102 P C 1.316 178.642 177.300 0.043 0.000 1.146 102 P CA 1.000 64.029 63.100 -0.119 0.000 0.813 102 P CB 0.150 31.653 31.700 -0.329 0.000 0.778 103 V N -5.438 114.426 119.914 -0.084 0.000 3.380 103 V HA -0.071 5.034 4.120 1.643 0.000 0.268 103 V C 1.302 177.367 176.094 -0.049 0.000 1.168 103 V CA 1.360 63.616 62.300 -0.073 0.000 1.156 103 V CB -1.656 30.059 31.823 -0.180 0.000 0.785 103 V HN 0.012 nan 8.190 nan 0.000 0.487 104 Y N -0.501 119.804 120.300 0.008 0.000 2.457 104 Y HA 0.406 5.942 4.550 1.643 0.000 0.263 104 Y C 2.253 178.130 175.900 -0.037 0.000 1.164 104 Y CA -0.182 57.910 58.100 -0.013 0.000 1.274 104 Y CB 0.028 38.449 38.460 -0.064 0.000 1.097 104 Y HN 0.108 nan 8.280 nan 0.000 0.523 105 V N -0.147 119.822 119.914 0.091 0.000 2.295 105 V HA -0.283 4.823 4.120 1.643 0.000 0.246 105 V C 2.199 178.330 176.094 0.061 0.000 1.049 105 V CA 1.463 63.740 62.300 -0.038 0.000 1.024 105 V CB -0.387 31.220 31.823 -0.360 0.000 0.648 105 V HN 0.260 nan 8.190 nan 0.000 0.447 106 I N 0.040 120.703 120.570 0.155 0.000 2.179 106 I HA -0.173 4.983 4.170 1.643 0.000 0.242 106 I C 2.586 178.710 176.117 0.012 0.000 1.088 106 I CA 1.624 63.026 61.300 0.169 0.000 1.357 106 I CB -1.456 36.662 38.000 0.196 0.000 1.051 106 I HN 0.289 nan 8.210 nan 0.000 0.409 107 S N 0.478 116.209 115.700 0.051 0.000 2.368 107 S HA -0.181 5.275 4.470 1.643 0.000 0.225 107 S C 1.902 176.404 174.600 -0.162 0.000 1.030 107 S CA 1.063 59.238 58.200 -0.041 0.000 0.999 107 S CB -0.178 63.173 63.200 0.253 0.000 0.844 107 S HN 0.460 nan 8.310 nan 0.000 0.459 108 Q N 0.549 120.333 119.800 -0.028 0.000 2.084 108 Q HA -0.026 5.300 4.340 1.643 0.000 0.202 108 Q C 2.454 178.422 176.000 -0.053 0.000 0.978 108 Q CA 1.028 56.822 55.803 -0.015 0.000 0.844 108 Q CB -0.706 28.058 28.738 0.043 0.000 0.898 108 Q HN 0.434 nan 8.270 nan 0.000 0.426 109 V N 1.248 121.121 119.914 -0.070 0.000 2.323 109 V HA -0.207 4.898 4.120 1.643 0.000 0.244 109 V C 2.445 178.435 176.094 -0.174 0.000 1.041 109 V CA 1.196 63.413 62.300 -0.137 0.000 1.025 109 V CB -0.591 31.091 31.823 -0.234 0.000 0.656 109 V HN 0.265 nan 8.190 nan 0.000 0.451 110 L N 0.588 121.652 121.223 -0.265 0.000 2.127 110 L HA -0.115 5.211 4.340 1.643 0.000 0.211 110 L C 2.497 179.140 176.870 -0.378 0.000 1.089 110 L CA 1.670 56.273 54.840 -0.394 0.000 0.757 110 L CB -1.047 40.579 42.059 -0.722 0.000 0.899 110 L HN 0.503 nan 8.230 nan 0.000 0.434 111 G N -0.554 107.979 108.800 -0.444 0.000 2.534 111 G HA2 -0.170 4.776 3.960 1.643 0.000 0.217 111 G HA3 -0.170 4.776 3.960 1.643 0.000 0.217 111 G C 0.994 175.960 174.900 0.109 0.000 1.128 111 G CA 0.643 45.757 45.100 0.024 0.000 0.784 111 G HN 0.470 nan 8.290 nan 0.000 0.542 112 N N -2.140 116.611 118.700 0.085 0.000 2.082 112 N HA 0.184 5.909 4.740 1.643 0.000 0.228 112 N C -0.616 174.991 175.510 0.162 0.000 1.341 112 N CA -0.290 52.774 53.050 0.024 0.000 0.873 112 N CB 1.117 39.575 38.487 -0.048 0.000 1.137 112 N HN 0.121 nan 8.380 nan 0.000 0.505 113 C N -0.165 119.242 119.300 0.178 0.000 2.529 113 C HA 0.524 5.970 4.460 1.643 0.000 0.329 113 C C 1.632 176.637 174.990 0.025 0.000 1.194 113 C CA -0.619 58.435 59.018 0.060 0.000 1.779 113 C CB 1.751 29.418 27.740 -0.122 0.000 2.322 113 C HN 0.045 nan 8.230 nan 0.000 0.500 114 V N 0.965 120.859 119.914 -0.033 0.000 2.854 114 V HA 0.110 5.216 4.120 1.643 0.000 0.236 114 V C 1.177 177.215 176.094 -0.095 0.000 1.157 114 V CA 1.063 63.291 62.300 -0.120 0.000 1.187 114 V CB -0.194 31.555 31.823 -0.125 0.000 0.949 114 V HN 0.962 nan 8.190 nan 0.000 0.488 115 T N -1.372 113.135 114.554 -0.078 0.000 2.944 115 T HA 0.426 5.762 4.350 1.643 0.000 0.284 115 T C 1.132 175.778 174.700 -0.091 0.000 1.010 115 T CA 0.238 62.296 62.100 -0.069 0.000 1.025 115 T CB 1.812 70.649 68.868 -0.052 0.000 1.079 115 T HN 0.215 nan 8.240 nan 0.000 0.516 116 V N -1.059 118.813 119.914 -0.071 0.000 2.490 116 V HA -0.099 5.007 4.120 1.643 0.000 0.250 116 V C 1.956 177.993 176.094 -0.094 0.000 1.061 116 V CA 1.915 64.164 62.300 -0.085 0.000 1.064 116 V CB -1.226 30.577 31.823 -0.034 0.000 0.670 116 V HN 0.811 nan 8.190 nan 0.000 0.461 117 D N 1.130 121.487 120.400 -0.071 0.000 2.126 117 D HA -0.200 5.426 4.640 1.643 0.000 0.190 117 D C 1.951 178.196 176.300 -0.093 0.000 1.001 117 D CA 2.048 56.007 54.000 -0.068 0.000 0.841 117 D CB -0.450 40.320 40.800 -0.051 0.000 0.949 117 D HN 0.535 nan 8.370 nan 0.000 0.446 118 D N -0.351 119.989 120.400 -0.099 0.000 2.117 118 D HA -0.099 5.527 4.640 1.643 0.000 0.197 118 D C 2.312 178.509 176.300 -0.171 0.000 0.987 118 D CA 0.454 54.387 54.000 -0.112 0.000 0.829 118 D CB -0.323 40.423 40.800 -0.089 0.000 0.961 118 D HN 0.101 nan 8.370 nan 0.000 0.460 119 V N 1.369 121.145 119.914 -0.231 0.000 2.295 119 V HA -0.230 4.876 4.120 1.643 0.000 0.246 119 V C 2.569 178.506 176.094 -0.262 0.000 1.049 119 V CA 1.157 63.243 62.300 -0.357 0.000 1.024 119 V CB -0.420 31.053 31.823 -0.584 0.000 0.648 119 V HN 0.177 nan 8.190 nan 0.000 0.447 120 I N -0.078 120.385 120.570 -0.179 0.000 2.163 120 I HA -0.283 4.873 4.170 1.643 0.000 0.243 120 I C 2.607 178.646 176.117 -0.130 0.000 1.085 120 I CA 1.865 63.091 61.300 -0.123 0.000 1.347 120 I CB -0.521 37.431 38.000 -0.081 0.000 1.044 120 I HN 0.388 nan 8.210 nan 0.000 0.408 121 E N 0.626 120.747 120.200 -0.131 0.000 2.085 121 E HA -0.296 5.039 4.350 1.643 0.000 0.194 121 E C 2.097 178.580 176.600 -0.195 0.000 0.994 121 E CA 1.275 57.595 56.400 -0.133 0.000 0.801 121 E CB -0.104 29.529 29.700 -0.110 0.000 0.743 121 E HN 0.208 nan 8.360 nan 0.000 0.453 122 K N 1.089 121.345 120.400 -0.240 0.000 2.032 122 K HA -0.129 5.177 4.320 1.643 0.000 0.209 122 K C 1.948 178.239 176.600 -0.516 0.000 1.048 122 K CA 1.006 57.069 56.287 -0.372 0.000 0.927 122 K CB -0.365 31.947 32.500 -0.314 0.000 0.712 122 K HN 0.041 nan 8.250 nan 0.000 0.441 123 L N 1.219 122.259 121.223 -0.304 0.000 2.131 123 L HA -0.132 5.194 4.340 1.643 0.000 0.210 123 L C 2.250 179.038 176.870 -0.136 0.000 1.092 123 L CA 2.362 57.098 54.840 -0.173 0.000 0.759 123 L CB -1.654 40.372 42.059 -0.054 0.000 0.903 123 L HN 0.543 nan 8.230 nan 0.000 0.435 124 T N -3.423 111.047 114.554 -0.140 0.000 2.929 124 T HA -0.131 5.205 4.350 1.643 0.000 0.271 124 T C 1.907 176.540 174.700 -0.111 0.000 1.085 124 T CA 1.281 63.328 62.100 -0.089 0.000 1.125 124 T CB -0.379 68.446 68.868 -0.072 0.000 0.874 124 T HN 0.405 nan 8.240 nan 0.000 0.494 125 S N -0.618 114.938 115.700 -0.241 0.000 2.562 125 S HA 0.170 5.626 4.470 1.643 0.000 0.221 125 S C -0.065 174.472 174.600 -0.106 0.000 0.975 125 S CA -0.608 57.453 58.200 -0.232 0.000 0.918 125 S CB -0.513 62.484 63.200 -0.338 0.000 0.772 125 S HN 0.551 nan 8.310 nan 0.000 0.531 126 Y N 1.002 121.291 120.300 -0.017 0.000 2.587 126 Y HA 0.651 6.186 4.550 1.642 0.000 0.337 126 Y C 0.265 176.173 175.900 0.013 0.000 1.065 126 Y CA -1.774 56.321 58.100 -0.008 0.000 1.126 126 Y CB 1.259 39.706 38.460 -0.021 0.000 1.279 126 Y HN -0.095 nan 8.280 nan 0.000 0.489 127 T N 2.994 117.672 114.554 0.208 0.000 2.812 127 T HA 0.411 5.747 4.350 1.643 0.000 0.282 127 T C -0.717 174.042 174.700 0.098 0.000 0.990 127 T CA -0.632 61.554 62.100 0.142 0.000 0.960 127 T CB 0.661 69.594 68.868 0.107 0.000 0.948 127 T HN 0.195 nan 8.240 nan 0.000 0.438 128 L N 3.929 125.220 121.223 0.113 0.000 2.462 128 L HA 0.317 5.643 4.340 1.643 0.000 0.272 128 L C -0.008 176.885 176.870 0.040 0.000 1.166 128 L CA 0.447 55.305 54.840 0.029 0.000 0.880 128 L CB -0.054 42.066 42.059 0.101 0.000 1.142 128 L HN 0.466 nan 8.230 nan 0.000 0.473 129 L N 3.069 124.257 121.223 -0.058 0.000 2.334 129 L HA 0.381 5.707 4.340 1.643 0.000 0.270 129 L C 0.883 177.743 176.870 -0.016 0.000 1.018 129 L CA -0.524 54.322 54.840 0.010 0.000 0.811 129 L CB 1.134 43.197 42.059 0.007 0.000 1.271 129 L HN 0.585 nan 8.230 nan 0.000 0.443 130 N N 1.578 120.346 118.700 0.114 0.000 3.243 130 N HA -0.014 5.712 4.740 1.643 0.000 0.310 130 N C -0.390 175.174 175.510 0.089 0.000 1.313 130 N CA -0.090 53.065 53.050 0.175 0.000 1.204 130 N CB 0.307 38.917 38.487 0.205 0.000 1.483 130 N HN 0.516 nan 8.380 nan 0.000 0.553 131 E N 0.769 120.978 120.200 0.014 0.000 2.175 131 E HA 0.403 5.739 4.350 1.643 0.000 0.278 131 E C -0.540 176.058 176.600 -0.004 0.000 0.969 131 E CA -0.696 55.709 56.400 0.008 0.000 0.796 131 E CB 1.388 31.081 29.700 -0.012 0.000 1.104 131 E HN 0.360 nan 8.360 nan 0.000 0.395 132 A N 3.998 126.830 122.820 0.020 0.000 2.250 132 A HA 0.431 5.736 4.320 1.643 0.000 0.283 132 A C -0.252 177.302 177.584 -0.051 0.000 1.206 132 A CA -0.150 51.892 52.037 0.008 0.000 0.840 132 A CB 0.260 19.292 19.000 0.053 0.000 1.220 132 A HN 0.876 nan 8.150 nan 0.000 0.505 133 N N -2.937 115.714 118.700 -0.082 0.000 2.610 133 N HA 0.398 6.124 4.740 1.643 0.000 0.264 133 N C -0.121 175.342 175.510 -0.078 0.000 1.348 133 N CA -0.243 52.749 53.050 -0.097 0.000 0.819 133 N CB 0.975 39.365 38.487 -0.161 0.000 1.521 133 N HN 0.615 nan 8.380 nan 0.000 0.497 134 I N -1.998 118.539 120.570 -0.055 0.000 3.684 134 I HA 0.266 5.422 4.170 1.643 0.000 0.304 134 I C 0.504 176.599 176.117 -0.037 0.000 1.278 134 I CA 0.073 61.355 61.300 -0.030 0.000 1.272 134 I CB -0.312 37.683 38.000 -0.010 0.000 1.029 134 I HN 0.479 nan 8.210 nan 0.000 0.458 135 I N 1.084 121.614 120.570 -0.066 0.000 2.235 135 I HA -0.162 4.994 4.170 1.643 0.000 0.241 135 I C 2.240 178.316 176.117 -0.068 0.000 1.085 135 I CA 1.530 62.797 61.300 -0.057 0.000 1.378 135 I CB -0.120 37.840 38.000 -0.066 0.000 1.076 135 I HN 0.222 nan 8.210 nan 0.000 0.415 136 L N -0.539 120.580 121.223 -0.173 0.000 2.408 136 L HA 0.297 5.623 4.340 1.643 0.000 0.215 136 L C 1.723 178.489 176.870 -0.174 0.000 1.081 136 L CA 0.724 55.396 54.840 -0.281 0.000 0.840 136 L CB -0.239 41.334 42.059 -0.809 0.000 1.002 136 L HN 0.489 nan 8.230 nan 0.000 0.468 137 G N 0.919 109.647 108.800 -0.121 0.000 2.176 137 G HA2 -0.303 4.643 3.960 1.643 0.000 0.253 137 G HA3 -0.303 4.643 3.960 1.643 0.000 0.253 137 G C 0.117 175.123 174.900 0.176 0.000 0.979 137 G CA 0.368 45.503 45.100 0.057 0.000 0.641 137 G HN 0.374 nan 8.290 nan 0.000 0.530 138 F N -2.506 117.487 119.950 0.072 0.000 2.686 138 F HA 0.832 6.343 4.527 1.641 0.000 0.311 138 F C -0.153 175.698 175.800 0.086 0.000 1.128 138 F CA -1.681 56.366 58.000 0.078 0.000 0.946 138 F CB 0.815 39.868 39.000 0.089 0.000 1.336 138 F HN 0.678 nan 8.300 nan 0.000 0.457 139 A N 2.913 125.905 122.820 0.286 0.000 2.395 139 A HA 0.594 5.900 4.320 1.643 0.000 0.286 139 A C -2.500 175.328 177.584 0.406 0.000 1.193 139 A CA -1.493 50.669 52.037 0.207 0.000 0.852 139 A CB -0.837 18.303 19.000 0.233 0.000 1.118 139 A HN 0.503 nan 8.150 nan 0.000 0.524 140 P HA 0.225 nan 4.420 nan 0.000 0.271 140 P C -2.859 174.548 177.300 0.178 0.000 1.218 140 P CA -1.439 61.837 63.100 0.292 0.000 0.780 140 P CB 0.282 32.078 31.700 0.160 0.000 0.901 141 P HA 0.280 nan 4.420 nan 0.000 0.281 141 P C -0.710 176.484 177.300 -0.177 0.000 1.286 141 P CA 0.313 63.337 63.100 -0.127 0.000 0.772 141 P CB 0.624 32.169 31.700 -0.259 0.000 0.862 142 L N 4.123 125.413 121.223 0.111 0.000 2.350 142 L HA 0.626 5.951 4.340 1.643 0.000 0.260 142 L C 0.508 177.339 176.870 -0.065 0.000 1.015 142 L CA -0.942 53.880 54.840 -0.029 0.000 0.821 142 L CB 2.280 44.250 42.059 -0.148 0.000 1.370 142 L HN 0.578 nan 8.230 nan 0.000 0.416 143 H N -1.324 117.448 119.070 -0.498 0.000 2.977 143 H HA 0.676 6.213 4.556 1.635 0.000 0.350 143 H C -1.962 172.927 175.328 -0.733 0.000 1.238 143 H CA -0.964 54.686 56.048 -0.664 0.000 1.124 143 H CB 1.982 31.239 29.762 -0.843 0.000 1.866 143 H HN 0.362 nan 8.280 nan 0.000 0.550 144 Y N -0.141 120.091 120.300 -0.112 0.000 2.477 144 Y HA 0.472 6.008 4.550 1.644 0.000 0.347 144 Y C -0.025 175.664 175.900 -0.352 0.000 0.981 144 Y CA -0.880 57.095 58.100 -0.209 0.000 1.033 144 Y CB 2.795 41.252 38.460 -0.006 0.000 1.245 144 Y HN 0.827 nan 8.280 nan 0.000 0.455 145 T N 2.748 117.039 114.554 -0.437 0.000 2.876 145 T HA 0.791 6.127 4.350 1.643 0.000 0.289 145 T C -1.669 172.534 174.700 -0.828 0.000 1.014 145 T CA -0.526 61.318 62.100 -0.428 0.000 0.986 145 T CB 0.439 69.145 68.868 -0.269 0.000 1.021 145 T HN 0.380 nan 8.240 nan 0.000 0.458 146 F N 1.331 121.168 119.950 -0.188 0.000 2.588 146 F HA 0.625 6.139 4.527 1.645 0.000 0.310 146 F C 0.274 175.947 175.800 -0.211 0.000 1.082 146 F CA -0.711 57.151 58.000 -0.231 0.000 0.929 146 F CB 2.906 41.823 39.000 -0.138 0.000 1.254 146 F HN 0.397 nan 8.300 nan 0.000 0.455 147 T N 1.395 115.918 114.554 -0.052 0.000 2.937 147 T HA 0.368 5.704 4.350 1.643 0.000 0.297 147 T C -1.021 173.684 174.700 0.008 0.000 0.991 147 T CA -0.893 61.192 62.100 -0.024 0.000 0.990 147 T CB 1.263 70.111 68.868 -0.032 0.000 0.991 147 T HN 0.590 nan 8.240 nan 0.000 0.440 148 D N 2.028 122.435 120.400 0.011 0.000 2.478 148 D HA 0.536 6.162 4.640 1.643 0.000 0.269 148 D C 1.430 177.734 176.300 0.006 0.000 1.232 148 D CA -0.748 53.252 54.000 0.000 0.000 1.059 148 D CB 0.374 41.162 40.800 -0.020 0.000 1.104 148 D HN 0.407 nan 8.370 nan 0.000 0.566 149 A N -0.492 122.325 122.820 -0.004 0.000 2.119 149 A HA -0.055 5.251 4.320 1.643 0.000 0.217 149 A C 1.964 179.551 177.584 0.005 0.000 1.153 149 A CA 1.545 53.585 52.037 0.004 0.000 0.692 149 A CB -1.074 17.922 19.000 -0.007 0.000 0.799 149 A HN 0.583 nan 8.150 nan 0.000 0.458 150 S N -1.655 114.045 115.700 -0.000 0.000 2.515 150 S HA 0.303 5.759 4.470 1.643 0.000 0.231 150 S C 1.516 176.121 174.600 0.007 0.000 0.987 150 S CA 1.251 59.452 58.200 0.001 0.000 0.936 150 S CB -0.391 62.807 63.200 -0.003 0.000 0.766 150 S HN 1.876 nan 8.310 nan 0.000 0.528 151 G N 0.684 109.492 108.800 0.013 0.000 2.175 151 G HA2 -0.273 4.673 3.960 1.643 0.000 0.244 151 G HA3 -0.273 4.673 3.960 1.643 0.000 0.244 151 G C -0.196 174.715 174.900 0.017 0.000 0.982 151 G CA 0.209 45.321 45.100 0.020 0.000 0.641 151 G HN 0.740 nan 8.290 nan 0.000 0.527 152 E N 0.831 121.037 120.200 0.010 0.000 2.360 152 E HA 0.537 5.872 4.350 1.643 0.000 0.269 152 E C -0.118 176.487 176.600 0.008 0.000 1.022 152 E CA 0.065 56.469 56.400 0.007 0.000 0.887 152 E CB 0.439 30.140 29.700 0.001 0.000 0.990 152 E HN 0.181 nan 8.360 nan 0.000 0.426 153 S N 3.565 119.267 115.700 0.004 0.000 2.532 153 S HA 0.589 6.045 4.470 1.643 0.000 0.301 153 S C -0.353 174.234 174.600 -0.021 0.000 1.083 153 S CA -0.786 57.410 58.200 -0.006 0.000 1.025 153 S CB 0.936 64.130 63.200 -0.009 0.000 1.056 153 S HN 0.536 nan 8.310 nan 0.000 0.494 154 I N -1.255 119.311 120.570 -0.006 0.000 2.934 154 I HA 0.867 6.023 4.170 1.643 0.000 0.306 154 I C -1.375 174.727 176.117 -0.024 0.000 1.110 154 I CA -1.173 60.121 61.300 -0.010 0.000 1.019 154 I CB 1.897 39.924 38.000 0.045 0.000 1.227 154 I HN 0.289 nan 8.210 nan 0.000 0.434 155 V N 4.573 124.458 119.914 -0.049 0.000 2.604 155 V HA 0.546 5.652 4.120 1.643 0.000 0.305 155 V C -0.276 175.885 176.094 0.112 0.000 1.043 155 V CA -0.442 61.838 62.300 -0.034 0.000 0.888 155 V CB 2.063 33.782 31.823 -0.174 0.000 0.995 155 V HN 0.533 nan 8.190 nan 0.000 0.429 156 I N 3.733 124.399 120.570 0.159 0.000 2.447 156 I HA 0.507 5.663 4.170 1.643 0.000 0.287 156 I C -0.478 175.792 176.117 0.255 0.000 1.023 156 I CA -0.371 61.069 61.300 0.233 0.000 1.083 156 I CB 1.941 40.122 38.000 0.302 0.000 1.245 156 I HN 0.609 nan 8.210 nan 0.000 0.434 157 E N 7.820 128.160 120.200 0.234 0.000 2.218 157 E HA 0.304 5.639 4.350 1.643 0.000 0.263 157 E C -2.482 174.312 176.600 0.323 0.000 0.879 157 E CA -1.846 54.667 56.400 0.187 0.000 0.762 157 E CB 2.284 32.074 29.700 0.150 0.000 1.166 157 E HN 0.254 nan 8.360 nan 0.000 0.415 158 P HA 0.104 nan 4.420 nan 0.000 0.252 158 P C -0.831 176.679 177.300 0.351 0.000 1.727 158 P CA -0.136 63.195 63.100 0.385 0.000 1.134 158 P CB 0.347 32.335 31.700 0.480 0.000 1.876 159 D N 2.092 122.679 120.400 0.311 0.000 2.423 159 D HA 0.054 5.680 4.640 1.643 0.000 0.255 159 D C 1.610 177.998 176.300 0.147 0.000 1.174 159 D CA -0.387 53.774 54.000 0.268 0.000 1.008 159 D CB 1.269 42.242 40.800 0.288 0.000 1.101 159 D HN 0.249 nan 8.370 nan 0.000 0.516 160 K N -1.137 119.319 120.400 0.092 0.000 2.147 160 K HA -0.143 5.163 4.320 1.643 0.000 0.205 160 K C 1.293 177.928 176.600 0.059 0.000 1.049 160 K CA 1.531 57.842 56.287 0.039 0.000 0.936 160 K CB -0.423 32.070 32.500 -0.012 0.000 0.722 160 K HN 0.390 nan 8.250 nan 0.000 0.446 161 T N -2.628 111.976 114.554 0.083 0.000 3.067 161 T HA 0.312 5.648 4.350 1.643 0.000 0.261 161 T C 0.956 175.708 174.700 0.087 0.000 1.110 161 T CA 0.072 62.219 62.100 0.078 0.000 1.113 161 T CB 0.151 69.070 68.868 0.085 0.000 0.917 161 T HN 0.586 nan 8.240 nan 0.000 0.499 162 G N 0.890 109.756 108.800 0.110 0.000 2.347 162 G HA2 0.222 5.168 3.960 1.643 0.000 0.341 162 G HA3 0.222 5.168 3.960 1.643 0.000 0.341 162 G C -1.312 173.677 174.900 0.149 0.000 1.287 162 G CA -0.955 44.215 45.100 0.118 0.000 0.984 162 G HN 0.223 nan 8.290 nan 0.000 0.526 163 I N 1.390 122.048 120.570 0.147 0.000 2.668 163 I HA 0.218 5.374 4.170 1.643 0.000 0.285 163 I C 0.858 177.051 176.117 0.127 0.000 1.168 163 I CA 0.690 62.086 61.300 0.161 0.000 1.424 163 I CB 0.256 38.340 38.000 0.140 0.000 1.377 163 I HN 0.439 nan 8.210 nan 0.000 0.560 164 T N 7.436 122.081 114.554 0.152 0.000 2.779 164 T HA 0.552 5.888 4.350 1.643 0.000 0.280 164 T C 0.142 174.860 174.700 0.031 0.000 0.987 164 T CA -0.477 61.674 62.100 0.085 0.000 0.966 164 T CB 1.582 70.557 68.868 0.177 0.000 0.933 164 T HN 0.179 nan 8.240 nan 0.000 0.442 165 I N 3.556 124.057 120.570 -0.114 0.000 2.404 165 I HA 0.364 5.520 4.170 1.643 0.000 0.293 165 I C -0.389 175.536 176.117 -0.321 0.000 0.992 165 I CA -0.714 60.528 61.300 -0.098 0.000 1.149 165 I CB 1.478 39.447 38.000 -0.052 0.000 1.315 165 I HN 0.699 nan 8.210 nan 0.000 0.446 166 H N 4.641 123.715 119.070 0.006 0.000 2.539 166 H HA 0.501 6.056 4.556 1.665 0.000 0.332 166 H C -0.268 175.013 175.328 -0.079 0.000 1.031 166 H CA -0.523 55.508 56.048 -0.029 0.000 1.206 166 H CB 1.611 31.318 29.762 -0.091 0.000 1.446 166 H HN 0.408 nan 8.280 nan 0.000 0.496 167 R N 1.646 122.170 120.500 0.040 0.000 2.536 167 R HA 0.262 5.587 4.340 1.643 0.000 0.279 167 R C -0.216 176.097 176.300 0.021 0.000 1.001 167 R CA -0.821 55.287 56.100 0.013 0.000 1.027 167 R CB 0.546 30.853 30.300 0.010 0.000 1.096 167 R HN 0.713 nan 8.270 nan 0.000 0.502 168 K N 0.748 121.152 120.400 0.007 0.000 3.540 168 K HA -0.214 5.092 4.320 1.643 0.000 0.274 168 K C -0.037 176.579 176.600 0.027 0.000 0.890 168 K CA 1.041 57.337 56.287 0.015 0.000 0.701 168 K CB -1.808 30.708 32.500 0.026 0.000 1.523 168 K HN 0.861 nan 8.250 nan 0.000 0.450 169 T N -2.056 112.488 114.554 -0.017 0.000 2.729 169 T HA 0.370 5.706 4.350 1.643 0.000 0.298 169 T C 1.629 176.377 174.700 0.081 0.000 1.013 169 T CA -0.241 61.860 62.100 0.001 0.000 0.957 169 T CB 0.670 69.350 68.868 -0.314 0.000 1.130 169 T HN 0.407 nan 8.240 nan 0.000 0.526 170 I N -2.212 118.473 120.570 0.192 0.000 3.334 170 I HA 0.351 5.507 4.170 1.643 0.000 0.282 170 I C 1.375 177.524 176.117 0.053 0.000 1.313 170 I CA 0.193 61.561 61.300 0.113 0.000 1.396 170 I CB -1.253 36.818 38.000 0.118 0.000 1.054 170 I HN 1.024 nan 8.210 nan 0.000 0.495 171 G N 1.380 110.211 108.800 0.053 0.000 2.256 171 G HA2 -0.168 4.778 3.960 1.643 0.000 0.272 171 G HA3 -0.168 4.778 3.960 1.643 0.000 0.272 171 G C -0.223 174.678 174.900 0.002 0.000 1.076 171 G CA 0.176 45.297 45.100 0.034 0.000 0.882 171 G HN 0.410 nan 8.290 nan 0.000 0.497 172 V N 0.460 120.358 119.914 -0.026 0.000 2.888 172 V HA 0.885 5.991 4.120 1.643 0.000 0.309 172 V C 0.070 176.090 176.094 -0.123 0.000 1.114 172 V CA -0.534 61.631 62.300 -0.225 0.000 0.940 172 V CB 2.291 33.742 31.823 -0.621 0.000 1.021 172 V HN 0.607 nan 8.190 nan 0.000 0.426 173 M N 3.468 122.996 119.600 -0.119 0.000 2.365 173 M HA 0.536 6.002 4.480 1.643 0.000 0.288 173 M C -0.162 176.175 176.300 0.061 0.000 1.152 173 M CA -0.119 55.225 55.300 0.074 0.000 0.948 173 M CB 2.477 35.085 32.600 0.013 0.000 1.729 173 M HN 0.952 nan 8.290 nan 0.000 0.487 174 T N 1.139 115.816 114.554 0.206 0.000 1.850 174 T HA 0.918 6.253 4.350 1.643 0.000 0.176 174 T C 0.296 175.219 174.700 0.371 0.000 0.702 174 T CA 0.281 62.502 62.100 0.202 0.000 1.184 174 T CB 0.273 69.239 68.868 0.163 0.000 3.221 174 T HN 0.788 nan 8.240 nan 0.000 0.405 175 A N 0.826 123.843 122.820 0.329 0.000 3.509 175 A HA 0.828 6.134 4.320 1.643 0.000 0.188 175 A C 0.272 178.038 177.584 0.303 0.000 1.116 175 A CA -0.587 51.640 52.037 0.316 0.000 0.859 175 A CB 0.211 19.368 19.000 0.262 0.000 1.471 175 A HN 0.680 nan 8.150 nan 0.000 0.606 176 S N 1.786 117.593 115.700 0.178 0.000 2.576 176 S HA 0.351 5.807 4.470 1.643 0.000 0.272 176 S C -1.969 172.603 174.600 -0.047 0.000 1.352 176 S CA -0.482 57.704 58.200 -0.024 0.000 1.021 176 S CB 0.049 63.206 63.200 -0.073 0.000 0.887 176 S HN 0.550 nan 8.310 nan 0.000 0.542 177 P HA 0.270 nan 4.420 nan 0.000 0.329 177 P C 0.350 177.360 177.300 -0.483 0.000 1.319 177 P CA -0.434 62.007 63.100 -1.099 0.000 0.742 177 P CB -0.127 30.852 31.700 -1.203 0.000 1.564 178 G N -2.180 106.334 108.800 -0.476 0.000 2.599 178 G HA2 0.032 4.978 3.960 1.643 0.000 0.264 178 G HA3 0.032 4.978 3.960 1.643 0.000 0.264 178 G C 0.228 175.213 174.900 0.142 0.000 1.200 178 G CA -0.209 44.936 45.100 0.075 0.000 0.896 178 G HN 0.452 nan 8.290 nan 0.000 0.536 179 Y N -0.595 119.721 120.300 0.026 0.000 2.181 179 Y HA -0.154 5.411 4.550 1.692 0.000 0.288 179 Y C 2.646 178.438 175.900 -0.181 0.000 1.146 179 Y CA 2.488 60.538 58.100 -0.084 0.000 1.164 179 Y CB 0.037 38.324 38.460 -0.289 0.000 0.982 179 Y HN 0.717 nan 8.280 nan 0.000 0.515 180 E N -0.837 119.189 120.200 -0.289 0.000 2.110 180 E HA -0.301 5.035 4.350 1.643 0.000 0.193 180 E C 2.019 178.484 176.600 -0.225 0.000 0.988 180 E CA 1.470 57.743 56.400 -0.211 0.000 0.804 180 E CB -0.648 29.088 29.700 0.059 0.000 0.745 180 E HN 0.685 nan 8.360 nan 0.000 0.458 181 W N 1.120 122.235 121.300 -0.307 0.000 2.355 181 W HA -0.214 5.431 4.660 1.641 0.000 0.309 181 W C 2.218 178.459 176.519 -0.463 0.000 1.206 181 W CA 2.010 59.148 57.345 -0.346 0.000 1.284 181 W CB -0.200 29.029 29.460 -0.384 0.000 1.145 181 W HN 0.212 nan 8.180 nan 0.000 0.502 182 H N -0.586 118.278 119.070 -0.344 0.000 2.357 182 H HA -0.169 5.355 4.556 1.614 0.000 0.301 182 H C 2.061 176.888 175.328 -0.834 0.000 1.082 182 H CA 1.938 57.514 56.048 -0.786 0.000 1.342 182 H CB -0.782 27.968 29.762 -1.686 0.000 1.389 182 H HN 0.370 nan 8.280 nan 0.000 0.511 183 Q N 0.324 119.718 119.800 -0.677 0.000 2.124 183 Q HA -0.118 5.208 4.340 1.643 0.000 0.202 183 Q C 1.854 177.675 176.000 -0.298 0.000 0.977 183 Q CA 1.728 57.257 55.803 -0.456 0.000 0.850 183 Q CB 0.234 28.660 28.738 -0.520 0.000 0.901 183 Q HN 0.306 nan 8.270 nan 0.000 0.429 184 T N 0.347 114.677 114.554 -0.374 0.000 2.812 184 T HA -0.114 5.222 4.350 1.643 0.000 0.264 184 T C 1.465 175.945 174.700 -0.367 0.000 1.042 184 T CA 1.122 63.024 62.100 -0.330 0.000 1.140 184 T CB -0.338 68.306 68.868 -0.373 0.000 0.870 184 T HN 0.436 nan 8.240 nan 0.000 0.445 185 N N 0.842 119.184 118.700 -0.597 0.000 2.205 185 N HA -0.087 5.639 4.740 1.643 0.000 0.186 185 N C 1.823 177.311 175.510 -0.036 0.000 1.015 185 N CA 0.738 53.507 53.050 -0.468 0.000 0.862 185 N CB -0.182 37.848 38.487 -0.760 0.000 0.986 185 N HN 0.350 nan 8.380 nan 0.000 0.429 186 L N 0.728 121.951 121.223 -0.000 0.000 2.129 186 L HA -0.180 5.146 4.340 1.643 0.000 0.212 186 L C 2.457 179.489 176.870 0.270 0.000 1.087 186 L CA 1.199 56.183 54.840 0.241 0.000 0.757 186 L CB -0.313 41.822 42.059 0.126 0.000 0.896 186 L HN 0.173 nan 8.230 nan 0.000 0.434 187 R N -0.186 120.362 120.500 0.080 0.000 2.152 187 R HA -0.099 5.227 4.340 1.643 0.000 0.232 187 R C 2.296 178.595 176.300 -0.003 0.000 1.117 187 R CA 1.077 57.203 56.100 0.043 0.000 0.981 187 R CB -0.418 29.862 30.300 -0.032 0.000 0.870 187 R HN 0.344 nan 8.270 nan 0.000 0.451 188 A N -0.193 122.589 122.820 -0.062 0.000 2.172 188 A HA -0.100 5.206 4.320 1.643 0.000 0.216 188 A C 0.684 177.892 177.584 -0.626 0.000 1.154 188 A CA 0.877 52.710 52.037 -0.340 0.000 0.701 188 A CB -0.118 18.603 19.000 -0.464 0.000 0.789 188 A HN 0.357 nan 8.150 nan 0.000 0.465 189 Y N -0.650 119.612 120.300 -0.063 0.000 2.682 189 Y HA 0.244 5.783 4.550 1.650 0.000 0.251 189 Y C 1.552 177.314 175.900 -0.230 0.000 1.172 189 Y CA -0.472 57.500 58.100 -0.213 0.000 1.186 189 Y CB -0.102 38.116 38.460 -0.403 0.000 1.216 189 Y HN 0.417 nan 8.280 nan 0.000 0.540 190 I N -2.914 117.713 120.570 0.094 0.000 2.756 190 I HA -0.001 5.155 4.170 1.643 0.000 0.262 190 I C 1.933 178.115 176.117 0.109 0.000 1.225 190 I CA 1.474 62.897 61.300 0.203 0.000 1.472 190 I CB -0.340 37.764 38.000 0.173 0.000 1.094 190 I HN 0.221 nan 8.210 nan 0.000 0.454 191 G N 1.490 110.290 108.800 0.000 0.000 2.679 191 G HA2 0.073 5.019 3.960 1.643 0.000 0.212 191 G HA3 0.073 5.019 3.960 1.643 0.000 0.212 191 G C 0.720 175.605 174.900 -0.026 0.000 1.137 191 G CA -0.046 45.047 45.100 -0.012 0.000 0.787 191 G HN 0.273 nan 8.290 nan 0.000 0.534 192 V N 2.406 122.270 119.914 -0.083 0.000 2.370 192 V HA 0.396 5.502 4.120 1.643 0.000 0.257 192 V C 0.675 176.788 176.094 0.031 0.000 1.064 192 V CA 0.290 62.531 62.300 -0.099 0.000 0.975 192 V CB -0.091 31.516 31.823 -0.360 0.000 1.067 192 V HN 0.408 nan 8.190 nan 0.000 0.485 193 T N 2.867 117.408 114.554 -0.021 0.000 2.887 193 T HA 0.538 5.874 4.350 1.643 0.000 0.292 193 T C -2.302 172.255 174.700 -0.239 0.000 1.087 193 T CA -2.028 59.931 62.100 -0.234 0.000 1.009 193 T CB 2.343 71.109 68.868 -0.170 0.000 1.203 193 T HN 0.255 nan 8.240 nan 0.000 0.518 194 P HA 0.098 nan 4.420 nan 0.000 0.226 194 P C -0.292 176.920 177.300 -0.146 0.000 1.153 194 P CA 0.430 63.380 63.100 -0.250 0.000 0.777 194 P CB -0.215 31.319 31.700 -0.276 0.000 0.794 195 N N 0.551 119.174 118.700 -0.127 0.000 2.498 195 N HA 0.262 5.987 4.740 1.643 0.000 0.287 195 N C -2.522 172.954 175.510 -0.055 0.000 1.097 195 N CA -1.791 51.214 53.050 -0.076 0.000 0.973 195 N CB -0.055 38.398 38.487 -0.057 0.000 1.153 195 N HN 0.023 nan 8.380 nan 0.000 0.472 196 P HA 0.149 nan 4.420 nan 0.000 0.271 196 P C -2.422 174.855 177.300 -0.038 0.000 1.218 196 P CA -0.977 62.099 63.100 -0.041 0.000 0.780 196 P CB -0.218 31.460 31.700 -0.037 0.000 0.901 197 P HA 0.101 nan 4.420 nan 0.000 0.274 197 P C -0.344 176.932 177.300 -0.038 0.000 1.231 197 P CA -0.169 62.907 63.100 -0.041 0.000 0.790 197 P CB 0.587 32.256 31.700 -0.050 0.000 0.951 198 Q N 1.311 121.092 119.800 -0.032 0.000 2.364 198 Q HA 0.109 5.435 4.340 1.643 0.000 0.267 198 Q C 0.004 175.984 176.000 -0.034 0.000 0.999 198 Q CA 0.171 55.957 55.803 -0.029 0.000 0.886 198 Q CB 0.217 28.941 28.738 -0.023 0.000 1.243 198 Q HN 0.433 nan 8.270 nan 0.000 0.415 199 D N 1.650 122.032 120.400 -0.031 0.000 2.419 199 D HA 0.181 5.807 4.640 1.643 0.000 0.236 199 D C 0.492 176.775 176.300 -0.028 0.000 1.165 199 D CA 0.362 54.343 54.000 -0.032 0.000 0.882 199 D CB 0.432 41.218 40.800 -0.024 0.000 1.201 199 D HN 0.438 nan 8.370 nan 0.000 0.443 200 I N -3.082 117.470 120.570 -0.030 0.000 3.042 200 I HA 0.488 5.644 4.170 1.643 0.000 0.310 200 I C -0.802 175.302 176.117 -0.021 0.000 1.117 200 I CA -1.168 60.117 61.300 -0.025 0.000 1.003 200 I CB 1.861 39.844 38.000 -0.029 0.000 1.228 200 I HN -0.060 nan 8.210 nan 0.000 0.443 201 M N 3.433 123.023 119.600 -0.016 0.000 2.423 201 M HA 0.523 5.989 4.480 1.643 0.000 0.335 201 M C -0.857 175.435 176.300 -0.013 0.000 1.177 201 M CA -0.374 54.919 55.300 -0.013 0.000 1.038 201 M CB 1.491 34.085 32.600 -0.010 0.000 1.641 201 M HN 0.663 nan 8.290 nan 0.000 0.455 202 M N 1.301 120.895 119.600 -0.010 0.000 2.053 202 M HA 0.440 5.906 4.480 1.643 0.000 0.297 202 M C 0.615 176.911 176.300 -0.005 0.000 0.921 202 M CA -0.030 55.265 55.300 -0.009 0.000 0.918 202 M CB 1.696 34.291 32.600 -0.009 0.000 1.499 202 M HN 1.020 nan 8.290 nan 0.000 0.422 203 G N 3.198 111.995 108.800 -0.005 0.000 2.611 203 G HA2 -0.360 4.586 3.960 1.643 0.000 0.301 203 G HA3 -0.360 4.586 3.960 1.643 0.000 0.301 203 G C 0.125 175.023 174.900 -0.003 0.000 1.233 203 G CA 0.832 45.930 45.100 -0.004 0.000 0.993 203 G HN 0.928 nan 8.290 nan 0.000 0.553 204 D N 0.122 120.521 120.400 -0.002 0.000 2.328 204 D HA 0.368 5.994 4.640 1.643 0.000 0.226 204 D C 0.912 177.211 176.300 -0.000 0.000 1.066 204 D CA 0.139 54.138 54.000 -0.001 0.000 0.861 204 D CB 0.205 41.005 40.800 -0.000 0.000 0.912 204 D HN 0.530 nan 8.370 nan 0.000 0.521 205 L N 1.105 122.327 121.223 -0.001 0.000 2.276 205 L HA 0.365 5.691 4.340 1.643 0.000 0.286 205 L C -0.813 176.055 176.870 -0.002 0.000 1.061 205 L CA -0.522 54.319 54.840 0.001 0.000 0.807 205 L CB 1.257 43.318 42.059 0.002 0.000 1.177 205 L HN -0.172 nan 8.230 nan 0.000 0.429 206 D N 5.002 125.402 120.400 -0.001 0.000 2.280 206 D HA 0.316 5.942 4.640 1.643 0.000 0.243 206 D C -1.004 175.292 176.300 -0.006 0.000 1.129 206 D CA 0.076 54.074 54.000 -0.004 0.000 0.848 206 D CB 0.573 41.372 40.800 -0.002 0.000 1.107 206 D HN 0.510 nan 8.370 nan 0.000 0.471 207 L N 3.242 124.455 121.223 -0.016 0.000 2.287 207 L HA 0.446 5.772 4.340 1.643 0.000 0.287 207 L C 0.505 177.351 176.870 -0.041 0.000 1.022 207 L CA -0.522 54.301 54.840 -0.028 0.000 0.814 207 L CB 1.912 43.946 42.059 -0.041 0.000 1.217 207 L HN 0.289 nan 8.230 nan 0.000 0.420 208 T N 2.775 117.304 114.554 -0.041 0.000 2.916 208 T HA 0.631 5.966 4.350 1.643 0.000 0.292 208 T C -2.491 172.157 174.700 -0.087 0.000 1.055 208 T CA -1.399 60.673 62.100 -0.047 0.000 1.009 208 T CB 1.770 70.629 68.868 -0.015 0.000 1.118 208 T HN 0.294 nan 8.240 nan 0.000 0.497 209 P HA 0.206 nan 4.420 nan 0.000 0.269 209 P C 0.395 177.677 177.300 -0.030 0.000 1.217 209 P CA -0.257 62.751 63.100 -0.152 0.000 0.783 209 P CB 0.215 31.862 31.700 -0.088 0.000 0.898 210 F N 0.062 120.007 119.950 -0.007 0.000 2.216 210 F HA 0.041 5.554 4.527 1.643 0.000 0.300 210 F C 1.902 177.697 175.800 -0.010 0.000 1.085 210 F CA 1.688 59.684 58.000 -0.007 0.000 1.326 210 F CB -1.083 37.914 39.000 -0.005 0.000 1.027 210 F HN 0.509 nan 8.300 nan 0.000 0.497 211 G N -2.066 106.840 108.800 0.177 0.000 3.349 211 G HA2 0.328 5.274 3.960 1.643 0.000 0.155 211 G HA3 0.328 5.274 3.960 1.643 0.000 0.155 211 G C -0.648 174.278 174.900 0.043 0.000 1.219 211 G CA -0.423 44.733 45.100 0.093 0.000 1.356 211 G HN -0.105 nan 8.290 nan 0.000 0.687 212 Q N -0.629 119.188 119.800 0.029 0.000 2.712 212 Q HA 0.578 5.904 4.340 1.643 0.000 0.267 212 Q C 0.758 176.759 176.000 0.001 0.000 1.062 212 Q CA -0.088 55.715 55.803 -0.000 0.000 0.888 212 Q CB 1.257 29.984 28.738 -0.018 0.000 1.374 212 Q HN 1.810 nan 8.270 nan 0.000 0.498 213 G N -0.090 108.698 108.800 -0.020 0.000 2.176 213 G HA2 -0.323 4.623 3.960 1.643 0.000 0.253 213 G HA3 -0.323 4.623 3.960 1.643 0.000 0.253 213 G C 0.779 175.680 174.900 0.002 0.000 0.979 213 G CA 0.793 45.884 45.100 -0.015 0.000 0.641 213 G HN 0.716 nan 8.290 nan 0.000 0.530 214 A N 0.562 123.374 122.820 -0.014 0.000 2.168 214 A HA 0.452 5.758 4.320 1.643 0.000 0.215 214 A C 2.579 180.152 177.584 -0.018 0.000 1.152 214 A CA 1.804 53.828 52.037 -0.023 0.000 0.716 214 A CB -0.674 18.290 19.000 -0.060 0.000 0.794 214 A HN 1.581 nan 8.150 nan 0.000 0.465 215 G N -0.213 108.576 108.800 -0.018 0.000 2.479 215 G HA2 0.006 4.952 3.960 1.643 0.000 0.220 215 G HA3 0.006 4.952 3.960 1.643 0.000 0.220 215 G C 1.289 176.199 174.900 0.017 0.000 1.115 215 G CA 1.011 46.100 45.100 -0.018 0.000 0.757 215 G HN 0.656 nan 8.290 nan 0.000 0.560 216 G N -0.128 108.713 108.800 0.068 0.000 2.813 216 G HA2 0.190 5.136 3.960 1.643 0.000 0.209 216 G HA3 0.190 5.136 3.960 1.643 0.000 0.209 216 G C 0.649 175.588 174.900 0.066 0.000 1.150 216 G CA -0.350 44.832 45.100 0.137 0.000 0.785 216 G HN 0.399 nan 8.290 nan 0.000 0.535 217 L N 1.114 122.355 121.223 0.030 0.000 2.640 217 L HA 0.366 5.692 4.340 1.643 0.000 0.280 217 L C 1.378 178.255 176.870 0.011 0.000 1.229 217 L CA 1.644 56.492 54.840 0.012 0.000 0.919 217 L CB 0.235 42.286 42.059 -0.014 0.000 1.168 217 L HN 0.393 nan 8.230 nan 0.000 0.496 218 G N 3.394 112.211 108.800 0.028 0.000 2.307 218 G HA2 -0.238 4.708 3.960 1.643 0.000 0.210 218 G HA3 -0.238 4.708 3.960 1.643 0.000 0.210 218 G C -0.118 174.860 174.900 0.130 0.000 1.005 218 G CA -0.045 45.092 45.100 0.062 0.000 0.634 218 G HN 0.775 nan 8.290 nan 0.000 0.496 219 L N 4.521 125.767 121.223 0.039 0.000 2.418 219 L HA 0.572 5.897 4.340 1.643 0.000 0.274 219 L C -1.086 175.745 176.870 -0.064 0.000 1.135 219 L CA -1.625 53.166 54.840 -0.081 0.000 0.870 219 L CB 0.148 42.100 42.059 -0.178 0.000 1.154 219 L HN 0.184 nan 8.230 nan 0.000 0.462 220 P HA 0.227 nan 4.420 nan 0.000 0.274 220 P C 0.020 177.252 177.300 -0.112 0.000 1.231 220 P CA -0.374 62.682 63.100 -0.074 0.000 0.790 220 P CB 1.166 32.826 31.700 -0.066 0.000 0.951 221 G N 0.795 109.530 108.800 -0.110 0.000 3.192 221 G HA2 0.086 5.032 3.960 1.643 0.000 0.239 221 G HA3 0.086 5.032 3.960 1.643 0.000 0.239 221 G C 0.121 174.815 174.900 -0.344 0.000 1.084 221 G CA -0.201 44.790 45.100 -0.182 0.000 0.784 221 G HN 0.649 nan 8.290 nan 0.000 0.540 222 D N -1.015 119.235 120.400 -0.251 0.000 2.384 222 D HA 0.258 5.883 4.640 1.643 0.000 0.244 222 D C 0.065 176.146 176.300 -0.365 0.000 1.251 222 D CA -0.622 53.221 54.000 -0.261 0.000 0.961 222 D CB 0.525 41.288 40.800 -0.062 0.000 1.116 222 D HN -0.047 nan 8.370 nan 0.000 0.484 223 F N -0.961 119.014 119.950 0.041 0.000 2.668 223 F HA 0.178 5.690 4.527 1.641 0.000 0.297 223 F C 0.932 176.759 175.800 0.046 0.000 1.124 223 F CA -0.507 57.518 58.000 0.042 0.000 1.353 223 F CB -0.496 38.528 39.000 0.040 0.000 0.992 223 F HN 0.327 nan 8.300 nan 0.000 0.524 224 T N -1.888 112.761 114.554 0.158 0.000 2.856 224 T HA 0.071 5.407 4.350 1.643 0.000 0.306 224 T C -1.443 173.351 174.700 0.157 0.000 1.062 224 T CA -1.404 60.777 62.100 0.135 0.000 1.083 224 T CB 1.067 69.990 68.868 0.091 0.000 0.984 224 T HN -0.111 nan 8.240 nan 0.000 0.542 225 P HA -0.114 nan 4.420 nan 0.000 0.218 225 P C 1.815 179.295 177.300 0.301 0.000 1.148 225 P CA 1.360 64.590 63.100 0.218 0.000 0.822 225 P CB -0.237 31.597 31.700 0.224 0.000 0.784 226 S N -0.060 115.827 115.700 0.312 0.000 2.371 226 S HA -0.013 5.443 4.470 1.643 0.000 0.224 226 S C 2.216 176.966 174.600 0.250 0.000 1.029 226 S CA 0.998 59.450 58.200 0.421 0.000 0.978 226 S CB -1.449 61.972 63.200 0.369 0.000 0.833 226 S HN 0.131 nan 8.310 nan 0.000 0.466 227 A N 2.516 125.413 122.820 0.130 0.000 1.930 227 A HA 0.001 5.307 4.320 1.643 0.000 0.217 227 A C 2.378 179.972 177.584 0.016 0.000 1.175 227 A CA 1.136 53.181 52.037 0.013 0.000 0.627 227 A CB -0.543 18.440 19.000 -0.029 0.000 0.815 227 A HN 0.521 nan 8.150 nan 0.000 0.443 228 R N -2.011 118.543 120.500 0.089 0.000 2.081 228 R HA -0.100 5.226 4.340 1.643 0.000 0.235 228 R C 1.980 178.321 176.300 0.067 0.000 1.131 228 R CA 1.513 57.665 56.100 0.086 0.000 0.960 228 R CB -0.516 29.868 30.300 0.139 0.000 0.856 228 R HN 0.553 nan 8.270 nan 0.000 0.436 229 F N 1.647 121.576 119.950 -0.036 0.000 2.126 229 F HA -0.167 4.304 4.527 -0.092 0.000 0.299 229 F C 1.960 177.715 175.800 -0.074 0.000 1.096 229 F CA 1.443 59.391 58.000 -0.087 0.000 1.255 229 F CB -0.174 38.717 39.000 -0.182 0.000 0.997 229 F HN -0.100 nan 8.300 nan 0.000 0.479 230 L N -0.337 121.002 121.223 0.193 0.000 2.046 230 L HA -0.206 5.120 4.340 1.643 0.000 0.208 230 L C 2.662 179.471 176.870 -0.103 0.000 1.077 230 L CA 1.359 56.234 54.840 0.058 0.000 0.747 230 L CB -0.638 41.276 42.059 -0.243 0.000 0.896 230 L HN 0.033 nan 8.230 nan 0.000 0.432 231 R N -0.545 119.824 120.500 -0.217 0.000 2.075 231 R HA -0.101 5.225 4.340 1.643 0.000 0.232 231 R C 2.255 178.372 176.300 -0.305 0.000 1.126 231 R CA 1.199 57.047 56.100 -0.421 0.000 0.963 231 R CB -0.536 29.611 30.300 -0.255 0.000 0.858 231 R HN 0.197 nan 8.270 nan 0.000 0.435 232 V N 1.240 121.060 119.914 -0.157 0.000 2.343 232 V HA -0.247 4.859 4.120 1.643 0.000 0.247 232 V C 2.510 178.504 176.094 -0.166 0.000 1.051 232 V CA 2.017 64.245 62.300 -0.120 0.000 1.036 232 V CB -0.736 30.980 31.823 -0.178 0.000 0.654 232 V HN 0.389 nan 8.190 nan 0.000 0.451 233 A N -1.162 121.494 122.820 -0.272 0.000 1.877 233 A HA -0.213 5.093 4.320 1.643 0.000 0.216 233 A C 2.084 179.489 177.584 -0.298 0.000 1.186 233 A CA 1.855 53.708 52.037 -0.307 0.000 0.620 233 A CB -0.762 18.044 19.000 -0.323 0.000 0.822 233 A HN 0.550 nan 8.150 nan 0.000 0.443 234 Y N -1.661 118.527 120.300 -0.186 0.000 2.242 234 Y HA -0.199 5.347 4.550 1.660 0.000 0.291 234 Y C 2.271 178.306 175.900 0.225 0.000 1.137 234 Y CA 1.386 59.424 58.100 -0.105 0.000 1.181 234 Y CB -0.419 37.847 38.460 -0.323 0.000 0.989 234 Y HN 0.507 nan 8.280 nan 0.000 0.527 235 W N 0.035 121.437 121.300 0.170 0.000 2.467 235 W HA -0.083 5.591 4.660 1.690 0.000 0.275 235 W C 2.413 178.957 176.519 0.040 0.000 1.239 235 W CA 0.331 57.752 57.345 0.128 0.000 1.266 235 W CB -0.101 29.419 29.460 0.099 0.000 1.112 235 W HN -0.082 nan 8.180 nan 0.000 0.576 236 K N 2.035 122.537 120.400 0.169 0.000 2.057 236 K HA -0.243 5.063 4.320 1.643 0.000 0.207 236 K C 2.074 178.670 176.600 -0.006 0.000 1.049 236 K CA 1.652 57.967 56.287 0.046 0.000 0.931 236 K CB -0.270 32.203 32.500 -0.045 0.000 0.714 236 K HN -0.011 nan 8.250 nan 0.000 0.440 237 K N -0.525 119.817 120.400 -0.096 0.000 2.032 237 K HA -0.187 5.119 4.320 1.643 0.000 0.209 237 K C 1.482 177.930 176.600 -0.255 0.000 1.048 237 K CA 1.723 57.838 56.287 -0.287 0.000 0.927 237 K CB -0.117 32.032 32.500 -0.584 0.000 0.712 237 K HN 0.214 nan 8.250 nan 0.000 0.441 238 Y N 0.569 120.976 120.300 0.178 0.000 2.462 238 Y HA 0.149 5.687 4.550 1.647 0.000 0.261 238 Y C 0.510 176.455 175.900 0.075 0.000 1.146 238 Y CA 0.099 58.289 58.100 0.150 0.000 1.283 238 Y CB 0.285 38.887 38.460 0.236 0.000 1.090 238 Y HN -0.131 nan 8.280 nan 0.000 0.526 239 T N 2.086 116.749 114.554 0.181 0.000 2.901 239 T HA 0.034 5.370 4.350 1.643 0.000 0.301 239 T C 0.148 174.877 174.700 0.048 0.000 1.012 239 T CA -0.410 61.738 62.100 0.080 0.000 1.135 239 T CB 0.314 69.224 68.868 0.071 0.000 0.936 239 T HN 0.193 nan 8.240 nan 0.000 0.539 240 E N 2.581 122.792 120.200 0.019 0.000 2.481 240 E HA -0.016 5.320 4.350 1.643 0.000 0.263 240 E C 0.191 176.792 176.600 0.003 0.000 0.992 240 E CA -0.089 56.316 56.400 0.009 0.000 0.938 240 E CB 0.435 30.129 29.700 -0.009 0.000 0.933 240 E HN 0.278 nan 8.360 nan 0.000 0.453 241 K N 1.371 121.771 120.400 0.001 0.000 2.484 241 K HA 0.073 5.379 4.320 1.643 0.000 0.280 241 K C -0.224 176.367 176.600 -0.015 0.000 1.013 241 K CA -0.026 56.257 56.287 -0.007 0.000 1.029 241 K CB 0.651 33.147 32.500 -0.006 0.000 0.902 241 K HN 0.524 nan 8.250 nan 0.000 0.481 242 A N 3.136 125.942 122.820 -0.023 0.000 2.450 242 A HA 0.031 5.337 4.320 1.643 0.000 0.255 242 A C 1.242 178.806 177.584 -0.032 0.000 1.096 242 A CA -0.107 51.909 52.037 -0.035 0.000 0.778 242 A CB 0.090 19.058 19.000 -0.054 0.000 1.031 242 A HN 0.782 nan 8.150 nan 0.000 0.494 243 K N 1.509 121.890 120.400 -0.032 0.000 2.361 243 K HA 0.029 5.335 4.320 1.643 0.000 0.196 243 K C 0.150 176.734 176.600 -0.027 0.000 1.039 243 K CA 1.084 57.356 56.287 -0.025 0.000 1.001 243 K CB -0.060 32.428 32.500 -0.020 0.000 0.795 243 K HN 0.804 nan 8.250 nan 0.000 0.495 244 N N -1.034 117.642 118.700 -0.039 0.000 3.039 244 N HA -0.017 5.709 4.740 1.643 0.000 0.257 244 N C -0.022 175.450 175.510 -0.062 0.000 1.497 244 N CA -0.883 52.143 53.050 -0.039 0.000 0.861 244 N CB 0.869 39.337 38.487 -0.032 0.000 1.479 244 N HN 0.000 nan 8.380 nan 0.000 0.547 245 E N -0.564 119.603 120.200 -0.056 0.000 2.085 245 E HA -0.202 5.134 4.350 1.643 0.000 0.194 245 E C 0.699 177.192 176.600 -0.179 0.000 0.994 245 E CA 2.232 58.581 56.400 -0.085 0.000 0.801 245 E CB -0.242 29.445 29.700 -0.021 0.000 0.743 245 E HN 0.653 nan 8.360 nan 0.000 0.453 246 T N 0.857 115.324 114.554 -0.146 0.000 2.708 246 T HA -0.142 5.194 4.350 1.643 0.000 0.266 246 T C 1.538 176.112 174.700 -0.210 0.000 1.037 246 T CA 1.434 63.415 62.100 -0.197 0.000 1.146 246 T CB -0.220 68.584 68.868 -0.108 0.000 0.865 246 T HN 0.282 nan 8.240 nan 0.000 0.435 247 E N 0.409 120.526 120.200 -0.138 0.000 2.153 247 E HA -0.087 5.249 4.350 1.643 0.000 0.194 247 E C 2.497 179.008 176.600 -0.147 0.000 0.988 247 E CA 0.856 57.189 56.400 -0.113 0.000 0.811 247 E CB -0.331 29.328 29.700 -0.068 0.000 0.746 247 E HN 0.554 nan 8.360 nan 0.000 0.466 248 G N 1.064 109.758 108.800 -0.178 0.000 2.421 248 G HA2 -0.230 4.716 3.960 1.643 0.000 0.216 248 G HA3 -0.230 4.716 3.960 1.643 0.000 0.216 248 G C 1.755 176.463 174.900 -0.319 0.000 1.171 248 G CA 0.729 45.712 45.100 -0.195 0.000 0.775 248 G HN 0.119 nan 8.290 nan 0.000 0.543 249 V N 0.898 120.519 119.914 -0.489 0.000 2.295 249 V HA -0.182 4.924 4.120 1.643 0.000 0.246 249 V C 3.147 178.799 176.094 -0.737 0.000 1.049 249 V CA 2.364 64.177 62.300 -0.812 0.000 1.024 249 V CB -1.059 30.110 31.823 -1.090 0.000 0.648 249 V HN 0.374 nan 8.190 nan 0.000 0.447 250 T N 0.506 114.795 114.554 -0.443 0.000 2.684 250 T HA -0.204 5.131 4.350 1.643 0.000 0.267 250 T C 1.835 176.459 174.700 -0.127 0.000 1.036 250 T CA 1.936 63.877 62.100 -0.264 0.000 1.148 250 T CB -0.409 68.384 68.868 -0.125 0.000 0.863 250 T HN 0.425 nan 8.240 nan 0.000 0.436 251 N N 0.998 119.663 118.700 -0.057 0.000 2.142 251 N HA 0.068 5.794 4.740 1.643 0.000 0.186 251 N C 1.843 177.372 175.510 0.031 0.000 1.023 251 N CA 0.697 53.779 53.050 0.054 0.000 0.852 251 N CB -0.607 37.883 38.487 0.006 0.000 0.998 251 N HN 0.312 nan 8.380 nan 0.000 0.424 252 L N -0.395 120.776 121.223 -0.086 0.000 2.042 252 L HA -0.145 5.181 4.340 1.643 0.000 0.210 252 L C 1.782 178.747 176.870 0.157 0.000 1.076 252 L CA 0.963 55.783 54.840 -0.033 0.000 0.749 252 L CB -0.345 41.614 42.059 -0.168 0.000 0.893 252 L HN 0.090 nan 8.230 nan 0.000 0.432 253 F N -0.633 119.238 119.950 -0.132 0.000 2.259 253 F HA -0.132 5.378 4.527 1.638 0.000 0.298 253 F C 2.509 178.226 175.800 -0.137 0.000 1.088 253 F CA 0.935 58.840 58.000 -0.159 0.000 1.358 253 F CB -1.275 37.592 39.000 -0.222 0.000 1.040 253 F HN 0.164 nan 8.300 nan 0.000 0.505 254 H N -0.525 118.629 119.070 0.140 0.000 2.353 254 H HA -0.101 5.439 4.556 1.640 0.000 0.300 254 H C 2.357 177.733 175.328 0.079 0.000 1.090 254 H CA 1.562 57.652 56.048 0.069 0.000 1.327 254 H CB -0.112 29.661 29.762 0.019 0.000 1.383 254 H HN 0.125 nan 8.280 nan 0.000 0.508 255 I N 0.261 120.962 120.570 0.217 0.000 2.226 255 I HA -0.258 4.897 4.170 1.643 0.000 0.245 255 I C 1.783 178.011 176.117 0.185 0.000 1.100 255 I CA 1.116 62.538 61.300 0.204 0.000 1.374 255 I CB -0.090 38.004 38.000 0.156 0.000 1.057 255 I HN 0.240 nan 8.210 nan 0.000 0.413 256 L N 0.268 121.572 121.223 0.135 0.000 2.376 256 L HA -0.120 5.206 4.340 1.643 0.000 0.219 256 L C 2.692 179.613 176.870 0.085 0.000 1.133 256 L CA 0.991 55.882 54.840 0.084 0.000 0.816 256 L CB -0.552 41.524 42.059 0.029 0.000 0.933 256 L HN 0.365 nan 8.230 nan 0.000 0.449 257 S N -0.458 115.302 115.700 0.099 0.000 2.419 257 S HA -0.213 5.243 4.470 1.643 0.000 0.235 257 S C 2.126 176.821 174.600 0.159 0.000 1.019 257 S CA 1.365 59.623 58.200 0.097 0.000 0.982 257 S CB -0.587 62.674 63.200 0.101 0.000 0.789 257 S HN 0.562 nan 8.310 nan 0.000 0.490 258 S N 1.267 117.091 115.700 0.206 0.000 2.474 258 S HA 0.020 5.476 4.470 1.643 0.000 0.235 258 S C 1.388 176.145 174.600 0.262 0.000 0.997 258 S CA 0.558 58.907 58.200 0.248 0.000 0.949 258 S CB -0.576 62.849 63.200 0.374 0.000 0.766 258 S HN 1.175 nan 8.310 nan 0.000 0.517 259 V N -1.309 118.765 119.914 0.266 0.000 3.159 259 V HA 0.456 5.562 4.120 1.643 0.000 0.333 259 V C -0.148 176.104 176.094 0.264 0.000 1.424 259 V CA -0.720 61.799 62.300 0.366 0.000 1.125 259 V CB -1.311 30.640 31.823 0.212 0.000 1.075 259 V HN 0.302 nan 8.190 nan 0.000 0.482 260 N N 1.726 120.542 118.700 0.193 0.000 2.442 260 N HA 0.436 6.161 4.740 1.643 0.000 0.265 260 N C -0.542 174.917 175.510 -0.085 0.000 1.138 260 N CA -0.235 52.836 53.050 0.035 0.000 0.956 260 N CB 0.567 39.065 38.487 0.018 0.000 1.067 260 N HN 0.547 nan 8.380 nan 0.000 0.474 261 I N 5.101 125.525 120.570 -0.243 0.000 2.312 261 I HA 0.347 5.502 4.170 1.643 0.000 0.290 261 I C -2.059 174.017 176.117 -0.068 0.000 1.008 261 I CA -2.278 58.714 61.300 -0.514 0.000 1.226 261 I CB 1.584 39.202 38.000 -0.637 0.000 1.371 261 I HN 0.414 nan 8.210 nan 0.000 0.468 262 P HA 0.140 nan 4.420 nan 0.000 0.274 262 P C -0.838 176.534 177.300 0.120 0.000 1.231 262 P CA -0.554 62.661 63.100 0.191 0.000 0.790 262 P CB 0.548 32.315 31.700 0.112 0.000 0.951 263 K N 1.252 121.703 120.400 0.085 0.000 2.412 263 K HA 0.317 5.623 4.320 1.643 0.000 0.281 263 K C 1.263 177.820 176.600 -0.072 0.000 1.027 263 K CA 1.093 57.275 56.287 -0.175 0.000 0.989 263 K CB -0.357 31.856 32.500 -0.478 0.000 0.935 263 K HN 0.815 nan 8.250 nan 0.000 0.475 264 G N 0.978 109.740 108.800 -0.062 0.000 2.254 264 G HA2 -0.261 4.685 3.960 1.643 0.000 0.225 264 G HA3 -0.261 4.685 3.960 1.643 0.000 0.225 264 G C 0.828 175.729 174.900 0.001 0.000 1.003 264 G CA 0.083 45.166 45.100 -0.030 0.000 0.622 264 G HN 0.423 nan 8.290 nan 0.000 0.507 265 V N 0.378 120.299 119.914 0.011 0.000 2.719 265 V HA 0.234 5.340 4.120 1.643 0.000 0.252 265 V C 1.121 177.248 176.094 0.054 0.000 1.065 265 V CA 1.760 64.089 62.300 0.048 0.000 1.086 265 V CB 0.664 32.527 31.823 0.067 0.000 0.700 265 V HN 0.340 nan 8.190 nan 0.000 0.467 266 V N 1.418 121.336 119.914 0.006 0.000 2.483 266 V HA 0.455 5.561 4.120 1.643 0.000 0.297 266 V C -0.557 175.533 176.094 -0.007 0.000 1.027 266 V CA -0.457 61.851 62.300 0.014 0.000 0.855 266 V CB 1.931 33.748 31.823 -0.011 0.000 0.995 266 V HN 0.131 nan 8.190 nan 0.000 0.424 267 L N 3.960 125.181 121.223 -0.003 0.000 2.334 267 L HA 0.674 5.999 4.340 1.643 0.000 0.273 267 L C 0.794 177.646 176.870 -0.029 0.000 1.013 267 L CA -0.517 54.311 54.840 -0.020 0.000 0.816 267 L CB 2.527 44.578 42.059 -0.014 0.000 1.278 267 L HN 0.780 nan 8.230 nan 0.000 0.431 268 T N -2.360 112.164 114.554 -0.050 0.000 2.770 268 T HA 0.074 5.410 4.350 1.643 0.000 0.281 268 T C 0.915 175.590 174.700 -0.042 0.000 0.981 268 T CA -0.448 61.618 62.100 -0.056 0.000 0.955 268 T CB 0.507 69.321 68.868 -0.089 0.000 1.060 268 T HN 0.698 nan 8.240 nan 0.000 0.531 269 N N -0.645 118.030 118.700 -0.041 0.000 2.571 269 N HA -0.050 5.676 4.740 1.643 0.000 0.189 269 N C 0.702 176.190 175.510 -0.036 0.000 1.154 269 N CA 0.415 53.445 53.050 -0.034 0.000 0.907 269 N CB -0.388 38.079 38.487 -0.033 0.000 0.977 269 N HN 0.827 nan 8.380 nan 0.000 0.449 270 E N -0.702 119.473 120.200 -0.043 0.000 2.499 270 E HA 0.222 5.558 4.350 1.643 0.000 0.199 270 E C 0.323 176.902 176.600 -0.035 0.000 1.016 270 E CA -0.100 56.277 56.400 -0.038 0.000 0.933 270 E CB -0.025 29.649 29.700 -0.044 0.000 1.050 270 E HN 0.450 nan 8.360 nan 0.000 0.462 271 G N 2.298 111.078 108.800 -0.033 0.000 2.168 271 G HA2 -0.273 4.672 3.960 1.643 0.000 0.257 271 G HA3 -0.273 4.672 3.960 1.643 0.000 0.257 271 G C 0.152 175.032 174.900 -0.033 0.000 0.997 271 G CA 0.268 45.351 45.100 -0.028 0.000 0.708 271 G HN 0.010 nan 8.290 nan 0.000 0.520 272 K N 1.115 121.488 120.400 -0.045 0.000 2.249 272 K HA 0.438 5.744 4.320 1.643 0.000 0.280 272 K C 0.560 177.134 176.600 -0.044 0.000 1.033 272 K CA -0.171 56.087 56.287 -0.048 0.000 0.946 272 K CB 0.855 33.310 32.500 -0.074 0.000 1.005 272 K HN 0.135 nan 8.250 nan 0.000 0.469 273 T N 2.229 116.772 114.554 -0.019 0.000 2.779 273 T HA 0.011 5.346 4.350 1.643 0.000 0.296 273 T C -0.035 174.703 174.700 0.064 0.000 0.938 273 T CA -0.180 61.926 62.100 0.009 0.000 1.119 273 T CB 0.317 69.174 68.868 -0.018 0.000 0.891 273 T HN 0.297 nan 8.240 nan 0.000 0.526 274 D N 3.132 123.536 120.400 0.007 0.000 2.329 274 D HA 0.372 5.998 4.640 1.643 0.000 0.232 274 D C -0.777 175.522 176.300 -0.002 0.000 1.088 274 D CA -0.530 53.432 54.000 -0.062 0.000 0.835 274 D CB 0.267 40.992 40.800 -0.124 0.000 1.078 274 D HN 0.559 nan 8.370 nan 0.000 0.495 275 Y N -0.619 119.593 120.300 -0.147 0.000 2.644 275 Y HA 0.560 6.097 4.550 1.644 0.000 0.338 275 Y C -0.571 175.275 175.900 -0.091 0.000 1.119 275 Y CA -1.337 56.673 58.100 -0.150 0.000 1.060 275 Y CB 0.612 38.943 38.460 -0.215 0.000 1.294 275 Y HN -0.001 nan 8.280 nan 0.000 0.472 276 T N 3.002 117.570 114.554 0.023 0.000 2.776 276 T HA 0.285 5.621 4.350 1.643 0.000 0.292 276 T C 1.257 175.984 174.700 0.044 0.000 0.921 276 T CA -0.024 62.043 62.100 -0.054 0.000 1.038 276 T CB -0.284 68.575 68.868 -0.015 0.000 0.910 276 T HN 0.669 nan 8.240 nan 0.000 0.536 277 I N 2.429 122.872 120.570 -0.211 0.000 2.286 277 I HA 0.011 5.166 4.170 1.643 0.000 0.245 277 I C 0.612 176.792 176.117 0.105 0.000 1.104 277 I CA 1.010 62.295 61.300 -0.025 0.000 1.397 277 I CB 0.035 38.006 38.000 -0.048 0.000 1.072 277 I HN 0.675 nan 8.210 nan 0.000 0.417 278 Y N -1.699 118.560 120.300 -0.068 0.000 2.655 278 Y HA 0.633 6.171 4.550 1.646 0.000 0.336 278 Y C -1.012 174.815 175.900 -0.123 0.000 1.154 278 Y CA -1.454 56.564 58.100 -0.137 0.000 1.055 278 Y CB 0.946 39.268 38.460 -0.230 0.000 1.295 278 Y HN -0.357 nan 8.280 nan 0.000 0.465 279 T N 2.355 116.925 114.554 0.026 0.000 2.879 279 T HA 0.620 5.956 4.350 1.643 0.000 0.290 279 T C -0.982 173.734 174.700 0.027 0.000 0.993 279 T CA -0.749 61.238 62.100 -0.190 0.000 0.975 279 T CB 1.071 69.570 68.868 -0.614 0.000 0.981 279 T HN 0.902 nan 8.240 nan 0.000 0.439 280 S N 1.588 117.436 115.700 0.246 0.000 2.599 280 S HA 0.963 6.419 4.470 1.643 0.000 0.294 280 S C -0.719 174.067 174.600 0.310 0.000 1.094 280 S CA -0.954 57.442 58.200 0.326 0.000 0.931 280 S CB 2.086 65.486 63.200 0.334 0.000 1.093 280 S HN 1.042 nan 8.310 nan 0.000 0.488 281 A N 2.280 125.191 122.820 0.151 0.000 2.515 281 A HA 0.922 6.228 4.320 1.643 0.000 0.296 281 A C -0.648 176.951 177.584 0.025 0.000 1.094 281 A CA -1.071 50.969 52.037 0.005 0.000 0.718 281 A CB 1.659 20.477 19.000 -0.303 0.000 1.307 281 A HN 1.358 nan 8.150 nan 0.000 0.408 282 M N -0.119 119.569 119.600 0.147 0.000 2.569 282 M HA 0.680 6.146 4.480 1.643 0.000 0.279 282 M C -1.416 175.028 176.300 0.240 0.000 1.253 282 M CA -0.513 54.946 55.300 0.265 0.000 0.867 282 M CB 1.437 34.269 32.600 0.386 0.000 1.727 282 M HN 0.899 nan 8.290 nan 0.000 0.467 283 C N 1.510 120.953 119.300 0.239 0.000 2.396 283 C HA 0.825 6.271 4.460 1.643 0.000 0.321 283 C C 1.402 176.473 174.990 0.135 0.000 1.233 283 C CA 0.409 59.527 59.018 0.167 0.000 1.440 283 C CB 1.114 28.958 27.740 0.174 0.000 2.110 283 C HN 1.084 nan 8.230 nan 0.000 0.473 284 A N 3.322 126.204 122.820 0.104 0.000 1.930 284 A HA -0.087 5.219 4.320 1.643 0.000 0.217 284 A C 1.891 179.507 177.584 0.053 0.000 1.175 284 A CA 1.594 53.676 52.037 0.076 0.000 0.627 284 A CB -0.303 18.730 19.000 0.056 0.000 0.815 284 A HN 0.909 nan 8.150 nan 0.000 0.443 285 Q N 0.077 119.907 119.800 0.050 0.000 2.137 285 Q HA -0.057 5.269 4.340 1.643 0.000 0.198 285 Q C 2.357 178.381 176.000 0.040 0.000 0.960 285 Q CA 1.935 57.759 55.803 0.035 0.000 0.847 285 Q CB -0.254 28.501 28.738 0.029 0.000 0.915 285 Q HN 0.794 nan 8.270 nan 0.000 0.448 286 S N -1.002 114.733 115.700 0.058 0.000 2.503 286 S HA 0.127 5.583 4.470 1.643 0.000 0.215 286 S C 0.346 174.978 174.600 0.052 0.000 1.003 286 S CA 0.092 58.324 58.200 0.054 0.000 0.910 286 S CB 0.214 63.457 63.200 0.072 0.000 0.790 286 S HN 0.187 nan 8.310 nan 0.000 0.514 287 K N 1.074 121.516 120.400 0.071 0.000 3.069 287 K HA -0.109 5.197 4.320 1.643 0.000 0.267 287 K C -1.057 175.582 176.600 0.065 0.000 1.082 287 K CA 0.722 57.057 56.287 0.080 0.000 0.782 287 K CB -2.281 30.255 32.500 0.060 0.000 1.230 287 K HN 0.422 nan 8.250 nan 0.000 0.488 288 N N 0.509 119.238 118.700 0.049 0.000 2.498 288 N HA 0.287 6.013 4.740 1.643 0.000 0.287 288 N C -0.976 174.492 175.510 -0.069 0.000 1.097 288 N CA -0.261 52.730 53.050 -0.099 0.000 0.973 288 N CB 0.662 39.024 38.487 -0.208 0.000 1.153 288 N HN 0.179 nan 8.380 nan 0.000 0.472 289 Y N 1.920 122.035 120.300 -0.308 0.000 2.350 289 Y HA 0.411 5.947 4.550 1.643 0.000 0.338 289 Y C -1.423 174.357 175.900 -0.200 0.000 0.961 289 Y CA -0.723 57.315 58.100 -0.102 0.000 1.100 289 Y CB 0.675 39.135 38.460 0.001 0.000 1.179 289 Y HN 0.437 nan 8.280 nan 0.000 0.454 290 Y N 6.592 126.683 120.300 -0.349 0.000 2.499 290 Y HA 0.634 6.171 4.550 1.644 0.000 0.347 290 Y C -0.979 174.939 175.900 0.030 0.000 0.987 290 Y CA -1.166 56.873 58.100 -0.101 0.000 1.044 290 Y CB 1.805 40.180 38.460 -0.142 0.000 1.245 290 Y HN 0.521 nan 8.280 nan 0.000 0.461 291 F N 0.119 120.150 119.950 0.134 0.000 2.703 291 F HA 0.777 6.289 4.527 1.641 0.000 0.308 291 F C -1.805 174.016 175.800 0.036 0.000 1.126 291 F CA -1.495 56.561 58.000 0.094 0.000 0.959 291 F CB 1.518 40.525 39.000 0.011 0.000 1.297 291 F HN 0.420 nan 8.300 nan 0.000 0.441 292 K N 2.464 122.858 120.400 -0.010 0.000 2.433 292 K HA 0.915 6.221 4.320 1.643 0.000 0.252 292 K C -2.005 174.559 176.600 -0.060 0.000 1.015 292 K CA -1.039 55.152 56.287 -0.160 0.000 0.860 292 K CB 2.935 35.311 32.500 -0.206 0.000 1.359 292 K HN 0.836 nan 8.250 nan 0.000 0.452 293 L N 0.460 121.624 121.223 -0.099 0.000 2.309 293 L HA 0.356 5.681 4.340 1.643 0.000 0.261 293 L C 0.723 177.588 176.870 -0.007 0.000 1.021 293 L CA -1.114 53.677 54.840 -0.082 0.000 0.823 293 L CB 1.218 43.192 42.059 -0.142 0.000 1.366 293 L HN 0.725 nan 8.230 nan 0.000 0.423 294 Y N 0.730 121.022 120.300 -0.013 0.000 2.139 294 Y HA -0.303 5.232 4.550 1.641 0.000 0.282 294 Y C 1.597 177.505 175.900 0.012 0.000 1.179 294 Y CA 2.188 60.311 58.100 0.038 0.000 1.161 294 Y CB 0.187 38.744 38.460 0.163 0.000 0.970 294 Y HN 0.582 nan 8.280 nan 0.000 0.511 295 D N -0.671 119.830 120.400 0.168 0.000 2.349 295 D HA 0.033 5.658 4.640 1.643 0.000 0.214 295 D C -0.366 175.943 176.300 0.015 0.000 1.063 295 D CA 0.324 54.384 54.000 0.100 0.000 0.847 295 D CB -0.076 40.826 40.800 0.171 0.000 0.933 295 D HN 0.195 nan 8.370 nan 0.000 0.513 296 N N 0.017 118.701 118.700 -0.027 0.000 2.571 296 N HA -0.006 5.720 4.740 1.643 0.000 0.286 296 N C -0.035 175.418 175.510 -0.095 0.000 1.138 296 N CA -0.196 52.826 53.050 -0.048 0.000 0.859 296 N CB 1.736 40.208 38.487 -0.025 0.000 1.414 296 N HN -0.363 nan 8.380 nan 0.000 0.529 297 S N 2.133 117.775 115.700 -0.097 0.000 2.522 297 S HA 0.104 5.560 4.470 1.643 0.000 0.227 297 S C 0.737 175.281 174.600 -0.093 0.000 0.986 297 S CA 0.229 58.364 58.200 -0.108 0.000 0.929 297 S CB -0.004 63.141 63.200 -0.092 0.000 0.769 297 S HN 0.533 nan 8.310 nan 0.000 0.529 298 R N 1.476 121.922 120.500 -0.090 0.000 2.347 298 R HA 0.266 5.592 4.340 1.643 0.000 0.304 298 R C -0.741 175.479 176.300 -0.134 0.000 1.072 298 R CA -0.181 55.867 56.100 -0.087 0.000 0.980 298 R CB 0.268 30.524 30.300 -0.074 0.000 0.986 298 R HN 0.320 nan 8.270 nan 0.000 0.448 299 I N 3.118 123.635 120.570 -0.089 0.000 2.416 299 I HA 0.053 5.209 4.170 1.643 0.000 0.288 299 I C 0.293 176.302 176.117 -0.181 0.000 1.051 299 I CA 0.222 61.464 61.300 -0.096 0.000 1.375 299 I CB 1.587 39.625 38.000 0.063 0.000 1.407 299 I HN 0.564 nan 8.210 nan 0.000 0.516 300 S N 4.391 119.835 115.700 -0.427 0.000 2.651 300 S HA 0.809 6.265 4.470 1.643 0.000 0.291 300 S C -0.244 174.224 174.600 -0.220 0.000 1.141 300 S CA -0.664 57.308 58.200 -0.380 0.000 1.027 300 S CB 1.839 64.669 63.200 -0.616 0.000 1.043 300 S HN 0.729 nan 8.310 nan 0.000 0.530 301 A N 1.591 124.316 122.820 -0.158 0.000 2.393 301 A HA 0.767 6.073 4.320 1.643 0.000 0.306 301 A C -1.250 176.191 177.584 -0.239 0.000 1.050 301 A CA -0.593 51.289 52.037 -0.258 0.000 0.724 301 A CB 1.159 19.949 19.000 -0.351 0.000 1.248 301 A HN 0.579 nan 8.150 nan 0.000 0.424 302 V N 1.551 121.319 119.914 -0.244 0.000 2.487 302 V HA 0.584 5.690 4.120 1.643 0.000 0.298 302 V C 0.376 176.346 176.094 -0.207 0.000 1.028 302 V CA -0.491 61.618 62.300 -0.318 0.000 0.860 302 V CB 1.843 33.406 31.823 -0.433 0.000 0.991 302 V HN 0.960 nan 8.190 nan 0.000 0.427 303 S N 4.175 119.778 115.700 -0.163 0.000 2.438 303 S HA 0.304 5.759 4.470 1.643 0.000 0.293 303 S C 0.754 175.336 174.600 -0.032 0.000 1.141 303 S CA -0.574 57.576 58.200 -0.083 0.000 1.080 303 S CB 0.942 64.108 63.200 -0.058 0.000 0.978 303 S HN 0.672 nan 8.310 nan 0.000 0.479 304 L N 5.995 127.216 121.223 -0.002 0.000 2.012 304 L HA 0.006 5.332 4.340 1.643 0.000 0.210 304 L C 1.932 178.817 176.870 0.025 0.000 1.073 304 L CA 2.026 56.878 54.840 0.021 0.000 0.748 304 L CB -0.585 41.499 42.059 0.041 0.000 0.891 304 L HN 0.690 nan 8.230 nan 0.000 0.431 305 M N -0.635 118.978 119.600 0.022 0.000 2.476 305 M HA 0.071 5.536 4.480 1.643 0.000 0.262 305 M C 2.270 178.584 176.300 0.023 0.000 1.079 305 M CA 1.122 56.436 55.300 0.024 0.000 1.104 305 M CB -1.774 30.839 32.600 0.022 0.000 1.409 305 M HN 0.418 nan 8.290 nan 0.000 0.467 306 A N -0.154 122.679 122.820 0.021 0.000 2.070 306 A HA -0.073 5.232 4.320 1.643 0.000 0.220 306 A C 1.140 178.746 177.584 0.036 0.000 1.159 306 A CA 1.031 53.084 52.037 0.026 0.000 0.656 306 A CB -0.222 18.792 19.000 0.023 0.000 0.800 306 A HN 0.349 nan 8.150 nan 0.000 0.453 307 E N -0.082 120.142 120.200 0.041 0.000 2.254 307 E HA 0.107 5.443 4.350 1.643 0.000 0.261 307 E C -0.521 176.093 176.600 0.024 0.000 1.051 307 E CA -0.813 55.611 56.400 0.041 0.000 0.902 307 E CB 0.330 30.061 29.700 0.052 0.000 1.168 307 E HN 0.465 nan 8.360 nan 0.000 0.423 308 N N 1.908 120.617 118.700 0.016 0.000 2.400 308 N HA -0.004 5.722 4.740 1.643 0.000 0.267 308 N C 0.664 176.178 175.510 0.006 0.000 1.208 308 N CA -0.184 52.872 53.050 0.011 0.000 0.951 308 N CB 0.201 38.691 38.487 0.006 0.000 1.227 308 N HN 0.318 nan 8.380 nan 0.000 0.488 309 L N 2.631 123.862 121.223 0.014 0.000 2.549 309 L HA -0.067 5.259 4.340 1.643 0.000 0.229 309 L C 0.568 177.449 176.870 0.018 0.000 1.158 309 L CA 0.756 55.605 54.840 0.015 0.000 0.842 309 L CB -0.324 41.756 42.059 0.035 0.000 0.952 309 L HN 0.591 nan 8.230 nan 0.000 0.452 310 N N -1.033 117.677 118.700 0.017 0.000 2.273 310 N HA 0.015 5.741 4.740 1.643 0.000 0.231 310 N C 0.343 175.862 175.510 0.015 0.000 1.134 310 N CA -0.169 52.892 53.050 0.018 0.000 0.856 310 N CB 0.560 39.057 38.487 0.017 0.000 1.068 310 N HN 0.024 nan 8.380 nan 0.000 0.510 311 S N 0.174 115.880 115.700 0.010 0.000 2.579 311 S HA -0.044 5.412 4.470 1.643 0.000 0.275 311 S C 1.296 175.916 174.600 0.034 0.000 1.345 311 S CA -0.220 57.984 58.200 0.008 0.000 1.031 311 S CB 1.208 64.400 63.200 -0.013 0.000 0.892 311 S HN 0.392 nan 8.310 nan 0.000 0.529 312 Q N 1.543 121.363 119.800 0.033 0.000 2.187 312 Q HA -0.022 5.304 4.340 1.643 0.000 0.199 312 Q C -0.460 175.621 176.000 0.135 0.000 0.957 312 Q CA 0.896 56.731 55.803 0.055 0.000 0.857 312 Q CB 0.084 28.833 28.738 0.018 0.000 0.929 312 Q HN 0.741 nan 8.270 nan 0.000 0.453 313 D N 0.270 120.724 120.400 0.090 0.000 2.340 313 D HA 0.289 5.915 4.640 1.643 0.000 0.243 313 D C -0.266 176.004 176.300 -0.050 0.000 0.988 313 D CA -0.558 53.505 54.000 0.105 0.000 0.959 313 D CB 1.377 42.192 40.800 0.025 0.000 1.226 313 D HN 0.130 nan 8.370 nan 0.000 0.509 314 L N 0.671 121.787 121.223 -0.180 0.000 2.506 314 L HA 0.106 5.432 4.340 1.643 0.000 0.281 314 L C 0.218 176.947 176.870 -0.234 0.000 1.228 314 L CA 0.173 54.810 54.840 -0.339 0.000 0.850 314 L CB -0.009 41.823 42.059 -0.378 0.000 1.110 314 L HN 0.167 nan 8.230 nan 0.000 0.496 315 I N 1.618 122.041 120.570 -0.245 0.000 2.378 315 I HA 0.329 5.485 4.170 1.643 0.000 0.291 315 I C 0.278 176.192 176.117 -0.339 0.000 0.992 315 I CA -0.048 61.090 61.300 -0.270 0.000 1.154 315 I CB 1.791 39.680 38.000 -0.186 0.000 1.315 315 I HN 0.643 nan 8.210 nan 0.000 0.448 316 T N 1.972 116.236 114.554 -0.482 0.000 2.924 316 T HA 0.767 6.102 4.350 1.643 0.000 0.291 316 T C -0.775 173.513 174.700 -0.687 0.000 1.045 316 T CA -0.746 61.114 62.100 -0.401 0.000 1.015 316 T CB 1.575 70.294 68.868 -0.249 0.000 1.103 316 T HN 0.137 nan 8.240 nan 0.000 0.496 317 F N 0.339 120.258 119.950 -0.052 0.000 2.557 317 F HA 0.482 5.996 4.527 1.644 0.000 0.316 317 F C 0.159 175.986 175.800 0.045 0.000 1.141 317 F CA -1.048 56.969 58.000 0.028 0.000 0.922 317 F CB 1.958 41.015 39.000 0.096 0.000 1.194 317 F HN 0.458 nan 8.300 nan 0.000 0.443 318 E N 1.433 121.758 120.200 0.208 0.000 2.343 318 E HA 0.101 5.437 4.350 1.643 0.000 0.269 318 E C -0.739 176.099 176.600 0.396 0.000 1.047 318 E CA -0.507 55.990 56.400 0.162 0.000 0.874 318 E CB 0.787 30.539 29.700 0.086 0.000 1.033 318 E HN 0.399 nan 8.360 nan 0.000 0.409 319 W N 1.280 122.661 121.300 0.135 0.000 2.193 319 W HA 0.038 5.684 4.660 1.643 0.000 0.338 319 W C 0.637 177.272 176.519 0.192 0.000 1.310 319 W CA -0.110 57.368 57.345 0.223 0.000 1.243 319 W CB 0.007 29.569 29.460 0.171 0.000 1.165 319 W HN 0.267 nan 8.180 nan 0.000 0.566 320 D N 2.450 123.102 120.400 0.420 0.000 2.460 320 D HA 0.213 5.839 4.640 1.643 0.000 0.232 320 D C 0.829 177.255 176.300 0.210 0.000 1.079 320 D CA -0.381 53.769 54.000 0.250 0.000 0.864 320 D CB 0.444 41.345 40.800 0.168 0.000 1.048 320 D HN 0.288 nan 8.370 nan 0.000 0.523 321 R N 2.123 122.757 120.500 0.224 0.000 2.323 321 R HA 0.027 5.353 4.340 1.643 0.000 0.198 321 R C 0.732 177.107 176.300 0.124 0.000 0.988 321 R CA 0.235 56.450 56.100 0.191 0.000 1.041 321 R CB 0.253 30.688 30.300 0.225 0.000 0.926 321 R HN 0.164 nan 8.270 nan 0.000 0.476 322 K N 1.498 121.958 120.400 0.100 0.000 2.297 322 K HA -0.003 5.303 4.320 1.643 0.000 0.286 322 K C -0.320 176.306 176.600 0.043 0.000 1.053 322 K CA -0.383 55.944 56.287 0.067 0.000 0.940 322 K CB 0.850 33.386 32.500 0.060 0.000 1.019 322 K HN -0.266 nan 8.250 nan 0.000 0.475 323 Q N 3.023 122.841 119.800 0.030 0.000 2.264 323 Q HA -0.098 5.228 4.340 1.643 0.000 0.296 323 Q C -0.991 175.009 176.000 0.001 0.000 1.103 323 Q CA 0.758 56.564 55.803 0.004 0.000 0.967 323 Q CB 0.418 29.154 28.738 -0.003 0.000 1.090 323 Q HN 0.422 nan 8.270 nan 0.000 0.379 324 D N 5.046 125.440 120.400 -0.010 0.000 2.494 324 D HA 0.182 5.808 4.640 1.643 0.000 0.217 324 D C -0.799 175.494 176.300 -0.012 0.000 1.153 324 D CA -0.244 53.752 54.000 -0.007 0.000 0.954 324 D CB -0.236 40.555 40.800 -0.015 0.000 1.034 324 D HN 0.559 nan 8.370 nan 0.000 0.518 325 I N 2.781 123.348 120.570 -0.006 0.000 2.325 325 I HA 0.134 5.290 4.170 1.643 0.000 0.291 325 I C 0.931 177.045 176.117 -0.005 0.000 1.019 325 I CA -0.714 60.582 61.300 -0.007 0.000 1.302 325 I CB 1.086 39.083 38.000 -0.005 0.000 1.401 325 I HN 0.011 nan 8.210 nan 0.000 0.485 326 K N 6.487 126.883 120.400 -0.007 0.000 2.378 326 K HA 0.088 5.394 4.320 1.643 0.000 0.288 326 K C -0.423 176.175 176.600 -0.003 0.000 1.057 326 K CA -0.445 55.839 56.287 -0.005 0.000 0.971 326 K CB 0.496 32.992 32.500 -0.006 0.000 0.975 326 K HN 0.445 nan 8.250 nan 0.000 0.475 327 Q N 4.949 124.748 119.800 -0.001 0.000 2.337 327 Q HA 0.078 5.404 4.340 1.643 0.000 0.255 327 Q C 0.716 176.716 176.000 -0.000 0.000 0.997 327 Q CA 0.055 55.858 55.803 0.000 0.000 0.925 327 Q CB 1.142 29.882 28.738 0.002 0.000 1.212 327 Q HN 0.716 nan 8.270 nan 0.000 0.436 328 L N 1.382 122.605 121.223 -0.001 0.000 2.446 328 L HA -0.010 5.316 4.340 1.643 0.000 0.219 328 L C 0.301 177.171 176.870 -0.000 0.000 1.116 328 L CA 0.183 55.023 54.840 -0.001 0.000 0.844 328 L CB -0.031 42.026 42.059 -0.002 0.000 0.970 328 L HN 0.435 nan 8.230 nan 0.000 0.457 329 N N 0.105 118.805 118.700 0.000 0.000 2.326 329 N HA 0.223 5.949 4.740 1.643 0.000 0.239 329 N C -0.136 175.375 175.510 0.001 0.000 1.301 329 N CA 0.254 53.304 53.050 0.000 0.000 0.909 329 N CB 0.378 38.866 38.487 0.001 0.000 1.156 329 N HN 0.041 nan 8.380 nan 0.000 0.462 330 Q N 0.000 119.801 119.800 0.001 0.000 2.315 330 Q HA 0.000 5.326 4.340 1.643 0.000 0.214 330 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 330 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 330 Q HN 0.000 nan 8.270 nan 0.000 0.481