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 3h5t_1_A DATA FIRST_RESID 7 DATA SEQUENCE QQYGTLASIA AKLGISRTTV SNAYNRPEQL SAELRQRILD TAEDMGYXXX DATA SEQUENCE XXXXXXXXXX XAGAIGVLLT EDLTYAFEDM ASVDFLAGVA QAAGDTQLTL DATA SEQUENCE IPASPASSVD HVSAQQLVNN AAVDGVVIYS VAKGDPHIDA IRARGLPAVI DATA SEQUENCE ADQPAREEGM PFIAPNNRKA IAPAAQALID AGHRKIGILS IRLDRANNDG DATA SEQUENCE EVTRERLENA QYQVQRDRVR GAMEVFIEAG IDPGTVPIME CWINNRQHNF DATA SEQUENCE EVAKELLETH PDLTAVLCTV DALAFGVLEY LKSVGKSAPA DLSLTGFDGT DATA SEQUENCE HMALARDLTT VIQPNKLKGF KAGETLLKMI DKEYVEPEVE LETSFHPGST DATA SEQUENCE VA 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.011 176.000 0.019 0.000 1.003 7 Q CA 0.000 55.843 55.803 0.066 0.000 1.022 7 Q CB 0.000 28.783 28.738 0.074 0.000 1.108 8 Q N 0.029 119.841 119.800 0.020 0.000 3.182 8 Q HA -0.134 4.206 4.340 -0.000 0.000 0.046 8 Q C -1.586 174.426 176.000 0.021 0.000 1.680 8 Q CA 0.822 56.643 55.803 0.031 0.000 0.262 8 Q CB -0.856 27.895 28.738 0.022 0.000 0.583 8 Q HN 0.487 nan 8.270 nan 0.000 0.322 9 Y N 2.452 122.721 120.300 -0.053 0.000 2.805 9 Y HA 0.220 4.770 4.550 0.000 0.000 0.337 9 Y C 1.649 177.506 175.900 -0.073 0.000 1.252 9 Y CA 2.342 60.406 58.100 -0.059 0.000 1.515 9 Y CB 0.353 38.787 38.460 -0.043 0.000 1.305 9 Y HN 1.082 nan 8.280 nan 0.000 0.600 10 G N 3.091 111.395 108.800 -0.827 0.000 2.153 10 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.252 10 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.252 10 G C 0.859 175.570 174.900 -0.314 0.000 0.994 10 G CA 0.664 45.436 45.100 -0.547 0.000 0.698 10 G HN 0.802 nan 8.290 nan 0.000 0.521 11 T N 0.380 114.733 114.554 -0.335 0.000 2.665 11 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 11 T C 2.453 176.951 174.700 -0.338 0.000 1.035 11 T CA 1.679 63.565 62.100 -0.356 0.000 1.151 11 T CB -0.146 68.381 68.868 -0.569 0.000 0.862 11 T HN 0.218 nan 8.240 nan 0.000 0.438 12 L N 0.895 121.914 121.223 -0.340 0.000 2.083 12 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 12 L C 2.737 179.523 176.870 -0.139 0.000 1.083 12 L CA 1.510 56.218 54.840 -0.221 0.000 0.752 12 L CB -1.105 40.841 42.059 -0.188 0.000 0.899 12 L HN 0.245 nan 8.230 nan 0.000 0.433 13 A N -1.622 121.106 122.820 -0.155 0.000 1.930 13 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 13 A C 2.465 180.003 177.584 -0.075 0.000 1.175 13 A CA 1.855 53.831 52.037 -0.102 0.000 0.627 13 A CB -0.646 18.288 19.000 -0.110 0.000 0.815 13 A HN 0.434 nan 8.150 nan 0.000 0.443 14 S N 0.090 115.735 115.700 -0.091 0.000 2.356 14 S HA -0.116 4.353 4.470 -0.000 0.000 0.223 14 S C 1.811 176.386 174.600 -0.042 0.000 1.032 14 S CA 1.469 59.633 58.200 -0.061 0.000 1.005 14 S CB -0.512 62.646 63.200 -0.069 0.000 0.867 14 S HN 0.547 nan 8.310 nan 0.000 0.449 15 I N 1.838 122.378 120.570 -0.051 0.000 2.208 15 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 15 I C 2.742 178.857 176.117 -0.003 0.000 1.097 15 I CA 1.178 62.471 61.300 -0.013 0.000 1.363 15 I CB -0.529 37.476 38.000 0.008 0.000 1.051 15 I HN 0.283 nan 8.210 nan 0.000 0.413 16 A N 0.703 123.515 122.820 -0.013 0.000 1.902 16 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 16 A C 2.554 180.134 177.584 -0.008 0.000 1.181 16 A CA 1.847 53.880 52.037 -0.007 0.000 0.623 16 A CB -0.848 18.144 19.000 -0.014 0.000 0.818 16 A HN 0.433 nan 8.150 nan 0.000 0.443 17 A N -0.205 122.606 122.820 -0.014 0.000 1.902 17 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 17 A C 2.149 179.730 177.584 -0.005 0.000 1.181 17 A CA 2.009 54.040 52.037 -0.010 0.000 0.623 17 A CB -0.483 18.509 19.000 -0.013 0.000 0.818 17 A HN 0.539 nan 8.150 nan 0.000 0.443 18 K N -0.537 119.861 120.400 -0.004 0.000 2.209 18 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 18 K C 1.161 177.762 176.600 0.003 0.000 1.048 18 K CA 1.174 57.461 56.287 0.001 0.000 0.940 18 K CB -0.186 32.316 32.500 0.004 0.000 0.729 18 K HN 0.507 nan 8.250 nan 0.000 0.451 19 L N -0.552 120.673 121.223 0.003 0.000 2.693 19 L HA 0.237 4.577 4.340 -0.000 0.000 0.235 19 L C 0.843 177.714 176.870 0.002 0.000 1.127 19 L CA 0.219 55.062 54.840 0.004 0.000 0.914 19 L CB 0.695 42.759 42.059 0.007 0.000 1.193 19 L HN 0.365 nan 8.230 nan 0.000 0.502 20 G N 1.873 110.673 108.800 0.000 0.000 2.225 20 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 20 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 20 G C 0.236 175.135 174.900 -0.000 0.000 1.024 20 G CA 0.914 46.014 45.100 -0.000 0.000 0.784 20 G HN 0.493 nan 8.290 nan 0.000 0.507 21 I N -3.933 116.638 120.570 0.000 0.000 3.540 21 I HA 0.873 5.043 4.170 -0.000 0.000 0.288 21 I C 0.481 176.598 176.117 -0.001 0.000 1.169 21 I CA -1.280 60.020 61.300 0.001 0.000 1.038 21 I CB 1.454 39.456 38.000 0.003 0.000 1.338 21 I HN -0.027 nan 8.210 nan 0.000 0.507 22 S N 0.014 115.714 115.700 0.000 0.000 2.646 22 S HA 0.299 4.769 4.470 -0.000 0.000 0.276 22 S C 0.951 175.550 174.600 -0.002 0.000 1.222 22 S CA -0.679 57.520 58.200 -0.002 0.000 1.014 22 S CB 1.540 64.740 63.200 -0.001 0.000 0.991 22 S HN 0.747 nan 8.310 nan 0.000 0.533 23 R N 0.496 120.990 120.500 -0.011 0.000 2.115 23 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 23 R C 1.356 177.655 176.300 -0.001 0.000 1.111 23 R CA 1.751 57.840 56.100 -0.017 0.000 0.976 23 R CB -1.104 29.171 30.300 -0.041 0.000 0.870 23 R HN 0.500 nan 8.270 nan 0.000 0.445 24 T N 0.734 115.289 114.554 0.002 0.000 2.867 24 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 24 T C 1.595 176.309 174.700 0.024 0.000 1.057 24 T CA 1.779 63.887 62.100 0.012 0.000 1.136 24 T CB -0.265 68.607 68.868 0.007 0.000 0.874 24 T HN 0.429 nan 8.240 nan 0.000 0.466 25 T N 2.035 116.601 114.554 0.019 0.000 2.684 25 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 25 T C 2.187 176.911 174.700 0.039 0.000 1.036 25 T CA 1.097 63.210 62.100 0.021 0.000 1.148 25 T CB -0.641 68.235 68.868 0.012 0.000 0.863 25 T HN 0.179 nan 8.240 nan 0.000 0.436 26 V N 1.247 121.193 119.914 0.054 0.000 2.343 26 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 26 V C 2.748 178.963 176.094 0.202 0.000 1.051 26 V CA 1.941 64.307 62.300 0.110 0.000 1.036 26 V CB -0.881 30.999 31.823 0.096 0.000 0.654 26 V HN 0.497 nan 8.190 nan 0.000 0.451 27 S N 0.439 116.225 115.700 0.143 0.000 2.356 27 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 27 S C 1.942 176.643 174.600 0.169 0.000 1.032 27 S CA 1.853 60.154 58.200 0.168 0.000 1.005 27 S CB -0.490 62.752 63.200 0.071 0.000 0.867 27 S HN 0.661 nan 8.310 nan 0.000 0.449 28 N N 1.982 120.736 118.700 0.090 0.000 2.192 28 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 28 N C 1.797 177.326 175.510 0.032 0.000 1.013 28 N CA 1.280 54.362 53.050 0.054 0.000 0.863 28 N CB -0.885 37.618 38.487 0.026 0.000 0.990 28 N HN 0.523 nan 8.380 nan 0.000 0.430 29 A N -0.190 122.636 122.820 0.010 0.000 1.978 29 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 29 A C 1.682 179.123 177.584 -0.239 0.000 1.170 29 A CA 1.225 53.184 52.037 -0.129 0.000 0.636 29 A CB -0.599 18.285 19.000 -0.194 0.000 0.810 29 A HN 0.362 nan 8.150 nan 0.000 0.448 30 Y N -0.998 119.317 120.300 0.024 0.000 2.396 30 Y HA 0.057 4.607 4.550 -0.000 0.000 0.292 30 Y C 2.019 177.928 175.900 0.014 0.000 1.128 30 Y CA 1.418 59.532 58.100 0.024 0.000 1.194 30 Y CB -0.031 38.456 38.460 0.046 0.000 1.124 30 Y HN 0.394 nan 8.280 nan 0.000 0.543 31 N N -0.760 118.038 118.700 0.163 0.000 2.294 31 N HA 0.156 4.895 4.740 -0.000 0.000 0.186 31 N C -0.182 175.357 175.510 0.050 0.000 1.107 31 N CA 0.137 53.242 53.050 0.093 0.000 0.884 31 N CB 0.460 38.996 38.487 0.082 0.000 1.030 31 N HN 0.003 nan 8.380 nan 0.000 0.482 32 R N -0.070 120.453 120.500 0.038 0.000 2.684 32 R HA 0.208 4.548 4.340 -0.000 0.000 0.252 32 R C -2.293 174.010 176.300 0.004 0.000 1.628 32 R CA -1.098 55.014 56.100 0.019 0.000 1.622 32 R CB 1.286 31.598 30.300 0.020 0.000 1.418 32 R HN 0.030 nan 8.270 nan 0.000 0.697 33 P HA -0.281 nan 4.420 nan 0.000 0.217 33 P C 1.242 178.531 177.300 -0.018 0.000 1.151 33 P CA 1.276 64.361 63.100 -0.025 0.000 0.849 33 P CB 0.295 31.977 31.700 -0.030 0.000 0.787 34 E N 0.016 120.210 120.200 -0.010 0.000 2.333 34 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 34 E C 1.420 178.016 176.600 -0.007 0.000 1.007 34 E CA 1.171 57.566 56.400 -0.008 0.000 0.845 34 E CB -1.071 28.626 29.700 -0.005 0.000 0.766 34 E HN 0.336 nan 8.360 nan 0.000 0.507 35 Q N 0.481 120.278 119.800 -0.005 0.000 2.515 35 Q HA 0.098 4.438 4.340 -0.000 0.000 0.212 35 Q C 0.367 176.364 176.000 -0.005 0.000 0.970 35 Q CA 0.418 56.220 55.803 -0.002 0.000 0.941 35 Q CB -0.067 28.672 28.738 0.002 0.000 0.998 35 Q HN 0.357 nan 8.270 nan 0.000 0.518 36 L N -3.913 117.304 121.223 -0.010 0.000 2.479 36 L HA 0.516 4.855 4.340 -0.000 0.000 0.255 36 L C -0.044 176.817 176.870 -0.016 0.000 1.026 36 L CA -1.444 53.389 54.840 -0.012 0.000 0.842 36 L CB 0.818 42.869 42.059 -0.014 0.000 1.444 36 L HN -0.146 nan 8.230 nan 0.000 0.409 37 S N -0.238 115.453 115.700 -0.015 0.000 2.584 37 S HA 0.508 4.978 4.470 -0.000 0.000 0.270 37 S C 1.305 175.892 174.600 -0.021 0.000 1.346 37 S CA -0.048 58.142 58.200 -0.016 0.000 1.018 37 S CB 0.951 64.143 63.200 -0.013 0.000 0.899 37 S HN 1.278 nan 8.310 nan 0.000 0.542 38 A N 1.179 123.987 122.820 -0.021 0.000 2.019 38 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 38 A C 1.932 179.500 177.584 -0.026 0.000 1.164 38 A CA 1.596 53.618 52.037 -0.025 0.000 0.644 38 A CB -0.871 18.117 19.000 -0.021 0.000 0.805 38 A HN 0.897 nan 8.150 nan 0.000 0.449 39 E N -0.794 119.393 120.200 -0.021 0.000 2.112 39 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 39 E C 1.816 178.404 176.600 -0.020 0.000 0.979 39 E CA 0.863 57.252 56.400 -0.018 0.000 0.814 39 E CB -0.256 29.436 29.700 -0.013 0.000 0.762 39 E HN 0.491 nan 8.360 nan 0.000 0.460 40 L N 0.700 121.911 121.223 -0.020 0.000 2.179 40 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 40 L C 2.181 179.032 176.870 -0.032 0.000 1.096 40 L CA 1.497 56.325 54.840 -0.020 0.000 0.779 40 L CB -0.137 41.913 42.059 -0.015 0.000 0.922 40 L HN -0.058 nan 8.230 nan 0.000 0.443 41 R N -1.033 119.441 120.500 -0.044 0.000 2.066 41 R HA -0.212 4.128 4.340 -0.000 0.000 0.232 41 R C 2.322 178.574 176.300 -0.081 0.000 1.131 41 R CA 1.611 57.666 56.100 -0.073 0.000 0.955 41 R CB -0.215 30.038 30.300 -0.078 0.000 0.851 41 R HN 0.372 nan 8.270 nan 0.000 0.432 42 Q N 0.779 120.544 119.800 -0.057 0.000 2.084 42 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 42 Q C 2.047 178.026 176.000 -0.035 0.000 0.978 42 Q CA 1.900 57.674 55.803 -0.048 0.000 0.844 42 Q CB -0.207 28.511 28.738 -0.033 0.000 0.898 42 Q HN 0.268 nan 8.270 nan 0.000 0.426 43 R N -0.498 119.987 120.500 -0.025 0.000 2.081 43 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 43 R C 2.184 178.481 176.300 -0.005 0.000 1.131 43 R CA 1.552 57.645 56.100 -0.011 0.000 0.960 43 R CB -0.316 29.979 30.300 -0.008 0.000 0.856 43 R HN 0.374 nan 8.270 nan 0.000 0.436 44 I N 0.713 121.274 120.570 -0.015 0.000 2.252 44 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 44 I C 2.155 178.280 176.117 0.012 0.000 1.102 44 I CA 1.092 62.394 61.300 0.003 0.000 1.385 44 I CB -0.144 37.847 38.000 -0.016 0.000 1.064 44 I HN 0.236 nan 8.210 nan 0.000 0.414 45 L N 0.118 121.309 121.223 -0.053 0.000 2.056 45 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 45 L C 2.127 179.009 176.870 0.019 0.000 1.078 45 L CA 1.260 56.070 54.840 -0.050 0.000 0.749 45 L CB -0.719 41.270 42.059 -0.116 0.000 0.901 45 L HN 0.275 nan 8.230 nan 0.000 0.433 46 D N -0.664 119.741 120.400 0.008 0.000 2.144 46 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 46 D C 2.159 178.483 176.300 0.040 0.000 0.978 46 D CA 1.430 55.442 54.000 0.019 0.000 0.833 46 D CB -0.200 40.604 40.800 0.007 0.000 0.961 46 D HN 0.216 nan 8.370 nan 0.000 0.470 47 T N 0.723 115.303 114.554 0.044 0.000 2.833 47 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 47 T C 1.969 176.722 174.700 0.089 0.000 1.054 47 T CA 1.273 63.405 62.100 0.053 0.000 1.135 47 T CB -0.130 68.765 68.868 0.045 0.000 0.869 47 T HN 0.189 nan 8.240 nan 0.000 0.466 48 A N 1.204 124.107 122.820 0.138 0.000 1.930 48 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 48 A C 2.180 179.873 177.584 0.181 0.000 1.175 48 A CA 1.768 53.948 52.037 0.238 0.000 0.627 48 A CB -0.511 18.735 19.000 0.411 0.000 0.815 48 A HN 0.608 nan 8.150 nan 0.000 0.443 49 E N 0.121 120.388 120.200 0.111 0.000 2.051 49 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 49 E C 1.128 177.766 176.600 0.062 0.000 0.991 49 E CA 1.363 57.805 56.400 0.070 0.000 0.799 49 E CB -0.166 29.558 29.700 0.040 0.000 0.748 49 E HN 0.530 nan 8.360 nan 0.000 0.449 50 D N 0.176 120.609 120.400 0.056 0.000 2.221 50 D HA -0.190 4.450 4.640 -0.000 0.000 0.204 50 D C 1.732 178.062 176.300 0.050 0.000 0.982 50 D CA 0.979 55.005 54.000 0.044 0.000 0.857 50 D CB -0.127 40.694 40.800 0.035 0.000 0.934 50 D HN 0.328 nan 8.370 nan 0.000 0.475 51 M N -0.759 118.884 119.600 0.072 0.000 2.502 51 M HA 0.113 4.593 4.480 -0.000 0.000 0.243 51 M C 0.886 177.240 176.300 0.091 0.000 1.130 51 M CA 0.603 55.948 55.300 0.074 0.000 1.055 51 M CB 0.535 33.185 32.600 0.083 0.000 1.457 51 M HN 0.127 nan 8.290 nan 0.000 0.488 52 G N 0.567 109.422 108.800 0.092 0.000 2.148 52 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 52 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 52 G C -0.155 174.821 174.900 0.126 0.000 0.981 52 G CA 0.457 45.607 45.100 0.083 0.000 0.670 52 G HN 0.550 nan 8.290 nan 0.000 0.528 69 G N 0.144 108.941 108.800 -0.005 0.000 2.827 69 G HA2 1.017 4.977 3.960 -0.000 0.000 0.202 69 G HA3 1.017 4.977 3.960 -0.000 0.000 0.202 69 G C -0.500 174.397 174.900 -0.004 0.000 1.185 69 G CA 0.359 45.457 45.100 -0.004 0.000 0.920 69 G HN 2.260 nan 8.290 nan 0.000 0.550 70 A N -0.545 122.273 122.820 -0.004 0.000 2.549 70 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 70 A C -0.847 176.734 177.584 -0.005 0.000 1.061 70 A CA -0.423 51.612 52.037 -0.004 0.000 0.690 70 A CB 1.210 20.211 19.000 0.002 0.000 1.287 70 A HN 1.675 nan 8.150 nan 0.000 0.402 71 I N -0.504 120.060 120.570 -0.009 0.000 2.740 71 I HA 0.946 5.116 4.170 -0.000 0.000 0.303 71 I C 0.187 176.302 176.117 -0.004 0.000 1.044 71 I CA -0.867 60.427 61.300 -0.011 0.000 1.064 71 I CB 2.275 40.260 38.000 -0.026 0.000 1.249 71 I HN 0.709 nan 8.210 nan 0.000 0.433 72 G N 3.245 112.047 108.800 0.004 0.000 2.597 72 G HA2 0.690 4.650 3.960 -0.000 0.000 0.317 72 G HA3 0.690 4.650 3.960 -0.000 0.000 0.317 72 G C -1.354 173.559 174.900 0.022 0.000 1.230 72 G CA -0.832 44.275 45.100 0.013 0.000 0.996 72 G HN 0.546 nan 8.290 nan 0.000 0.490 73 V N 0.648 120.581 119.914 0.032 0.000 2.488 73 V HA 0.301 4.421 4.120 -0.000 0.000 0.293 73 V C -0.484 175.646 176.094 0.061 0.000 1.027 73 V CA -0.521 61.817 62.300 0.064 0.000 0.862 73 V CB 1.430 33.290 31.823 0.061 0.000 1.008 73 V HN 0.704 nan 8.190 nan 0.000 0.428 74 L N 5.652 126.915 121.223 0.067 0.000 2.315 74 L HA 0.568 4.908 4.340 -0.000 0.000 0.283 74 L C -0.773 176.120 176.870 0.038 0.000 1.089 74 L CA -0.148 54.705 54.840 0.022 0.000 0.833 74 L CB 0.920 42.982 42.059 0.006 0.000 1.170 74 L HN 0.615 nan 8.230 nan 0.000 0.442 75 L N 4.506 125.726 121.223 -0.005 0.000 2.319 75 L HA 0.323 4.663 4.340 -0.000 0.000 0.281 75 L C 0.648 177.445 176.870 -0.123 0.000 1.005 75 L CA 0.204 55.040 54.840 -0.007 0.000 0.828 75 L CB 1.756 43.836 42.059 0.034 0.000 1.227 75 L HN 0.584 nan 8.230 nan 0.000 0.415 76 T N 3.930 118.383 114.554 -0.168 0.000 3.418 76 T HA 0.280 4.630 4.350 -0.000 0.000 0.239 76 T C -0.146 174.391 174.700 -0.271 0.000 0.905 76 T CA 0.069 62.053 62.100 -0.194 0.000 0.929 76 T CB -0.786 68.010 68.868 -0.120 0.000 1.121 76 T HN 0.551 nan 8.240 nan 0.000 0.608 77 E N 0.465 120.501 120.200 -0.273 0.000 2.456 77 E HA 0.322 4.672 4.350 -0.000 0.000 0.276 77 E C -1.007 175.507 176.600 -0.144 0.000 0.981 77 E CA -0.845 55.355 56.400 -0.334 0.000 0.814 77 E CB 0.794 30.090 29.700 -0.674 0.000 1.382 77 E HN 0.182 nan 8.360 nan 0.000 0.459 78 D N 1.125 121.479 120.400 -0.078 0.000 2.414 78 D HA -0.008 4.632 4.640 -0.000 0.000 0.242 78 D C 1.305 177.640 176.300 0.058 0.000 1.129 78 D CA -0.098 53.909 54.000 0.011 0.000 0.885 78 D CB 1.159 41.986 40.800 0.044 0.000 1.198 78 D HN 0.204 nan 8.370 nan 0.000 0.437 79 L N 3.128 124.388 121.223 0.062 0.000 2.189 79 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 79 L C 2.436 179.387 176.870 0.134 0.000 1.097 79 L CA 1.921 56.812 54.840 0.085 0.000 0.764 79 L CB -0.925 41.196 42.059 0.103 0.000 0.900 79 L HN 0.608 nan 8.230 nan 0.000 0.436 80 T N -4.610 110.036 114.554 0.155 0.000 2.867 80 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 80 T C 1.892 176.685 174.700 0.154 0.000 1.057 80 T CA 1.319 63.532 62.100 0.188 0.000 1.136 80 T CB -1.020 67.928 68.868 0.134 0.000 0.874 80 T HN 0.407 nan 8.240 nan 0.000 0.466 81 Y N 2.552 122.848 120.300 -0.007 0.000 2.139 81 Y HA -0.111 4.439 4.550 0.000 0.000 0.282 81 Y C 2.762 178.611 175.900 -0.084 0.000 1.179 81 Y CA 1.192 59.271 58.100 -0.034 0.000 1.161 81 Y CB -0.799 37.635 38.460 -0.044 0.000 0.970 81 Y HN 0.342 nan 8.280 nan 0.000 0.511 82 A N -1.616 121.174 122.820 -0.051 0.000 2.178 82 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 82 A C 1.233 178.402 177.584 -0.691 0.000 1.157 82 A CA 1.471 53.279 52.037 -0.381 0.000 0.689 82 A CB -0.886 17.767 19.000 -0.579 0.000 0.787 82 A HN 0.511 nan 8.150 nan 0.000 0.465 83 F N -1.613 118.335 119.950 -0.004 0.000 2.817 83 F HA 0.249 4.776 4.527 -0.000 0.000 0.333 83 F C 1.716 177.478 175.800 -0.064 0.000 1.085 83 F CA -0.013 57.968 58.000 -0.031 0.000 1.170 83 F CB 0.404 39.394 39.000 -0.016 0.000 1.066 83 F HN 0.230 nan 8.300 nan 0.000 0.564 84 E N -0.570 119.641 120.200 0.018 0.000 2.485 84 E HA 0.025 4.375 4.350 -0.000 0.000 0.213 84 E C -0.253 176.247 176.600 -0.168 0.000 0.923 84 E CA 0.094 56.465 56.400 -0.048 0.000 1.054 84 E CB 0.489 30.176 29.700 -0.022 0.000 1.077 84 E HN 0.089 nan 8.360 nan 0.000 0.509 85 D N 0.979 121.186 120.400 -0.323 0.000 2.411 85 D HA 0.062 4.702 4.640 -0.000 0.000 0.225 85 D C 1.234 177.404 176.300 -0.216 0.000 1.156 85 D CA -0.112 53.639 54.000 -0.415 0.000 0.874 85 D CB 0.621 40.842 40.800 -0.965 0.000 1.034 85 D HN -0.206 nan 8.370 nan 0.000 0.502 86 M N 2.767 122.288 119.600 -0.132 0.000 2.195 86 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 86 M C 1.940 178.225 176.300 -0.025 0.000 1.066 86 M CA 1.096 56.354 55.300 -0.070 0.000 1.089 86 M CB -1.305 31.255 32.600 -0.065 0.000 1.377 86 M HN 0.586 nan 8.290 nan 0.000 0.411 87 A N -0.582 122.234 122.820 -0.008 0.000 1.902 87 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 87 A C 2.495 180.131 177.584 0.086 0.000 1.181 87 A CA 2.105 54.178 52.037 0.060 0.000 0.623 87 A CB -0.734 18.323 19.000 0.095 0.000 0.818 87 A HN 0.494 nan 8.150 nan 0.000 0.443 88 S N -0.591 115.140 115.700 0.051 0.000 2.406 88 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 88 S C 1.771 176.371 174.600 0.000 0.000 1.020 88 S CA 1.206 59.439 58.200 0.055 0.000 0.965 88 S CB -0.229 63.034 63.200 0.104 0.000 0.798 88 S HN 0.330 nan 8.310 nan 0.000 0.488 89 V N 2.158 122.053 119.914 -0.031 0.000 2.667 89 V HA -0.116 4.004 4.120 -0.000 0.000 0.252 89 V C 1.813 177.905 176.094 -0.003 0.000 1.065 89 V CA 1.480 63.761 62.300 -0.032 0.000 1.083 89 V CB -0.540 31.276 31.823 -0.012 0.000 0.692 89 V HN 0.354 nan 8.190 nan 0.000 0.468 90 D N -0.575 119.841 120.400 0.027 0.000 2.162 90 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 90 D C 1.807 178.137 176.300 0.051 0.000 0.967 90 D CA 0.883 54.904 54.000 0.035 0.000 0.840 90 D CB -0.166 40.665 40.800 0.053 0.000 0.972 90 D HN 0.447 nan 8.370 nan 0.000 0.482 91 F N 1.556 121.450 119.950 -0.093 0.000 2.075 91 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 91 F C 2.034 177.740 175.800 -0.158 0.000 1.113 91 F CA 1.239 59.155 58.000 -0.141 0.000 1.218 91 F CB -0.465 38.361 39.000 -0.289 0.000 0.984 91 F HN -0.144 nan 8.300 nan 0.000 0.472 92 L N 0.176 121.278 121.223 -0.201 0.000 2.127 92 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 92 L C 2.765 179.510 176.870 -0.208 0.000 1.089 92 L CA 1.039 55.709 54.840 -0.284 0.000 0.757 92 L CB -1.241 40.722 42.059 -0.159 0.000 0.899 92 L HN 0.326 nan 8.230 nan 0.000 0.434 93 A N 0.394 123.140 122.820 -0.122 0.000 1.933 93 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 93 A C 2.428 179.962 177.584 -0.083 0.000 1.175 93 A CA 1.715 53.710 52.037 -0.070 0.000 0.628 93 A CB -1.147 17.831 19.000 -0.037 0.000 0.814 93 A HN 0.437 nan 8.150 nan 0.000 0.444 94 G N -0.638 108.082 108.800 -0.134 0.000 2.418 94 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 94 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 94 G C 1.447 176.278 174.900 -0.117 0.000 1.158 94 G CA 1.243 46.293 45.100 -0.083 0.000 0.771 94 G HN 0.339 nan 8.290 nan 0.000 0.545 95 V N 1.302 121.008 119.914 -0.347 0.000 2.667 95 V HA -0.013 4.107 4.120 -0.000 0.000 0.252 95 V C 3.178 179.175 176.094 -0.162 0.000 1.065 95 V CA 1.653 63.758 62.300 -0.325 0.000 1.083 95 V CB -0.431 31.122 31.823 -0.449 0.000 0.692 95 V HN 0.463 nan 8.190 nan 0.000 0.468 96 A N -0.510 122.242 122.820 -0.113 0.000 1.968 96 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 96 A C 2.239 179.825 177.584 0.004 0.000 1.169 96 A CA 1.667 53.676 52.037 -0.048 0.000 0.638 96 A CB -0.374 18.608 19.000 -0.031 0.000 0.812 96 A HN 0.581 nan 8.150 nan 0.000 0.446 97 Q N -0.556 119.278 119.800 0.057 0.000 2.172 97 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 97 Q C 2.070 178.231 176.000 0.268 0.000 0.964 97 Q CA 1.196 57.096 55.803 0.162 0.000 0.855 97 Q CB -0.266 28.585 28.738 0.188 0.000 0.918 97 Q HN 0.581 nan 8.270 nan 0.000 0.444 98 A N 1.117 124.014 122.820 0.128 0.000 1.854 98 A HA 0.221 4.540 4.320 -0.000 0.000 0.214 98 A C 1.238 178.765 177.584 -0.095 0.000 1.192 98 A CA 0.841 52.758 52.037 -0.199 0.000 0.611 98 A CB -0.827 17.845 19.000 -0.546 0.000 0.832 98 A HN 0.456 nan 8.150 nan 0.000 0.442 99 A N -0.154 122.615 122.820 -0.085 0.000 2.451 99 A HA 0.493 4.813 4.320 -0.000 0.000 0.266 99 A C 1.220 178.794 177.584 -0.016 0.000 1.119 99 A CA 0.225 52.228 52.037 -0.056 0.000 0.786 99 A CB 0.011 18.975 19.000 -0.059 0.000 1.061 99 A HN 0.629 nan 8.150 nan 0.000 0.503 100 G N 0.774 109.570 108.800 -0.007 0.000 2.682 100 G HA2 0.068 4.028 3.960 -0.000 0.000 0.221 100 G HA3 0.068 4.028 3.960 -0.000 0.000 0.221 100 G C 0.356 175.257 174.900 0.001 0.000 1.386 100 G CA 0.489 45.593 45.100 0.008 0.000 0.909 100 G HN 0.641 nan 8.290 nan 0.000 0.558 101 D N 1.090 121.489 120.400 -0.002 0.000 2.358 101 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 101 D C 0.165 176.462 176.300 -0.005 0.000 1.123 101 D CA 0.255 54.254 54.000 -0.003 0.000 0.833 101 D CB 0.384 41.182 40.800 -0.003 0.000 0.946 101 D HN 0.036 nan 8.370 nan 0.000 0.505 102 T N 1.490 116.038 114.554 -0.009 0.000 2.780 102 T HA 0.143 4.493 4.350 -0.000 0.000 0.294 102 T C 0.593 175.288 174.700 -0.009 0.000 0.949 102 T CA -0.446 61.647 62.100 -0.012 0.000 1.074 102 T CB 1.507 70.362 68.868 -0.022 0.000 0.910 102 T HN 0.003 nan 8.240 nan 0.000 0.501 103 Q N 1.749 121.546 119.800 -0.004 0.000 2.330 103 Q HA 0.258 4.598 4.340 -0.000 0.000 0.279 103 Q C -0.628 175.372 176.000 -0.000 0.000 1.024 103 Q CA -0.345 55.459 55.803 0.001 0.000 0.900 103 Q CB 0.499 29.239 28.738 0.005 0.000 1.221 103 Q HN 0.346 nan 8.270 nan 0.000 0.396 104 L N 2.627 123.853 121.223 0.005 0.000 2.298 104 L HA 0.345 4.685 4.340 -0.000 0.000 0.284 104 L C -0.908 175.973 176.870 0.017 0.000 1.013 104 L CA 0.150 54.992 54.840 0.002 0.000 0.824 104 L CB 1.808 43.864 42.059 -0.005 0.000 1.221 104 L HN 0.462 nan 8.230 nan 0.000 0.418 105 T N 6.555 121.118 114.554 0.015 0.000 2.770 105 T HA 0.484 4.833 4.350 -0.000 0.000 0.297 105 T C 0.002 174.716 174.700 0.023 0.000 0.997 105 T CA -0.286 61.828 62.100 0.024 0.000 0.949 105 T CB 0.303 69.183 68.868 0.020 0.000 0.941 105 T HN 0.404 nan 8.240 nan 0.000 0.457 106 L N 4.787 126.029 121.223 0.032 0.000 2.319 106 L HA 0.478 4.818 4.340 -0.000 0.000 0.280 106 L C -0.014 176.869 176.870 0.022 0.000 1.099 106 L CA -0.443 54.410 54.840 0.022 0.000 0.828 106 L CB 0.441 42.512 42.059 0.019 0.000 1.150 106 L HN 0.526 nan 8.230 nan 0.000 0.442 107 I N 5.119 125.695 120.570 0.010 0.000 2.359 107 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 107 I C -2.284 173.813 176.117 -0.033 0.000 1.018 107 I CA -1.973 59.323 61.300 -0.005 0.000 1.173 107 I CB 1.423 39.418 38.000 -0.009 0.000 1.326 107 I HN 0.310 nan 8.210 nan 0.000 0.462 108 P HA 0.229 nan 4.420 nan 0.000 0.279 108 P C -0.703 176.538 177.300 -0.099 0.000 1.318 108 P CA -0.112 62.960 63.100 -0.047 0.000 0.819 108 P CB 0.934 32.629 31.700 -0.009 0.000 0.927 109 A N 2.995 125.705 122.820 -0.184 0.000 2.304 109 A HA 0.521 4.841 4.320 -0.000 0.000 0.323 109 A C 0.373 177.849 177.584 -0.181 0.000 1.195 109 A CA -0.539 51.298 52.037 -0.334 0.000 0.826 109 A CB 0.684 19.218 19.000 -0.776 0.000 1.184 109 A HN 0.382 nan 8.150 nan 0.000 0.496 110 S N 3.063 118.739 115.700 -0.041 0.000 2.549 110 S HA 0.351 4.821 4.470 -0.000 0.000 0.283 110 S C -1.292 173.369 174.600 0.103 0.000 1.320 110 S CA -0.815 57.415 58.200 0.051 0.000 1.058 110 S CB 0.512 63.775 63.200 0.104 0.000 0.882 110 S HN 0.574 nan 8.310 nan 0.000 0.498 111 P HA 0.235 nan 4.420 nan 0.000 0.261 111 P C 0.033 177.542 177.300 0.349 0.000 1.268 111 P CA -0.078 63.100 63.100 0.130 0.000 0.833 111 P CB -0.129 31.496 31.700 -0.125 0.000 1.231 112 A N 1.304 124.336 122.820 0.353 0.000 2.498 112 A HA 0.210 4.530 4.320 -0.000 0.000 0.239 112 A C 1.636 179.333 177.584 0.188 0.000 1.068 112 A CA 0.386 52.611 52.037 0.314 0.000 0.766 112 A CB 0.091 19.200 19.000 0.183 0.000 1.003 112 A HN 0.247 nan 8.150 nan 0.000 0.497 113 S N 0.827 116.605 115.700 0.130 0.000 2.555 113 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 113 S C 1.459 176.073 174.600 0.023 0.000 0.978 113 S CA 1.072 59.314 58.200 0.070 0.000 0.934 113 S CB -0.535 62.687 63.200 0.037 0.000 0.766 113 S HN 1.328 nan 8.310 nan 0.000 0.533 114 S N 0.571 116.285 115.700 0.024 0.000 2.527 114 S HA 0.193 4.663 4.470 -0.000 0.000 0.222 114 S C 0.531 175.129 174.600 -0.004 0.000 0.985 114 S CA -0.267 57.937 58.200 0.005 0.000 0.921 114 S CB -0.603 62.602 63.200 0.008 0.000 0.772 114 S HN 0.306 nan 8.310 nan 0.000 0.529 115 V N 4.307 124.221 119.914 -0.001 0.000 2.529 115 V HA 0.258 4.378 4.120 -0.000 0.000 0.292 115 V C 0.099 176.118 176.094 -0.125 0.000 1.028 115 V CA -0.381 61.896 62.300 -0.038 0.000 1.074 115 V CB 0.034 31.853 31.823 -0.008 0.000 0.958 115 V HN 0.597 nan 8.190 nan 0.000 0.481 116 D N 2.013 122.333 120.400 -0.134 0.000 2.449 116 D HA 0.288 4.928 4.640 -0.000 0.000 0.250 116 D C 0.943 177.093 176.300 -0.250 0.000 1.050 116 D CA -0.757 53.131 54.000 -0.186 0.000 1.024 116 D CB 0.511 41.277 40.800 -0.055 0.000 1.218 116 D HN 0.379 nan 8.370 nan 0.000 0.566 117 H N -0.491 118.534 119.070 -0.074 0.000 2.422 117 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 117 H C 1.823 177.114 175.328 -0.062 0.000 1.098 117 H CA 1.342 57.340 56.048 -0.083 0.000 1.315 117 H CB 0.018 29.744 29.762 -0.061 0.000 1.382 117 H HN 0.245 nan 8.280 nan 0.000 0.523 118 V N 0.607 120.556 119.914 0.057 0.000 2.515 118 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 118 V C 2.151 178.253 176.094 0.012 0.000 1.058 118 V CA 1.787 64.107 62.300 0.033 0.000 1.064 118 V CB -0.272 31.568 31.823 0.028 0.000 0.675 118 V HN 0.303 nan 8.190 nan 0.000 0.461 119 S N 0.537 116.231 115.700 -0.011 0.000 2.355 119 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 119 S C 2.173 176.778 174.600 0.008 0.000 1.031 119 S CA 1.369 59.569 58.200 0.001 0.000 0.993 119 S CB -0.569 62.629 63.200 -0.004 0.000 0.859 119 S HN 0.806 nan 8.310 nan 0.000 0.453 120 A N 1.518 124.282 122.820 -0.094 0.000 1.902 120 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 120 A C 2.082 179.675 177.584 0.015 0.000 1.181 120 A CA 1.391 53.330 52.037 -0.163 0.000 0.623 120 A CB -0.629 18.002 19.000 -0.617 0.000 0.818 120 A HN 0.560 nan 8.150 nan 0.000 0.443 121 Q N -0.773 119.032 119.800 0.009 0.000 2.224 121 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 121 Q C 2.177 178.204 176.000 0.046 0.000 0.970 121 Q CA 1.349 57.176 55.803 0.039 0.000 0.865 121 Q CB -0.130 28.631 28.738 0.038 0.000 0.922 121 Q HN 0.755 nan 8.270 nan 0.000 0.445 122 Q N 0.045 119.871 119.800 0.044 0.000 2.137 122 Q HA -0.106 4.234 4.340 -0.000 0.000 0.198 122 Q C 2.061 178.094 176.000 0.055 0.000 0.960 122 Q CA 0.613 56.442 55.803 0.043 0.000 0.847 122 Q CB 0.012 28.773 28.738 0.037 0.000 0.915 122 Q HN 0.254 nan 8.270 nan 0.000 0.448 123 L N 0.256 121.526 121.223 0.078 0.000 1.994 123 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 123 L C 2.107 179.023 176.870 0.077 0.000 1.071 123 L CA 1.596 56.488 54.840 0.086 0.000 0.745 123 L CB -0.662 41.478 42.059 0.136 0.000 0.892 123 L HN -0.045 nan 8.230 nan 0.000 0.431 124 V N 0.615 120.588 119.914 0.099 0.000 2.343 124 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 124 V C 2.156 178.282 176.094 0.053 0.000 1.051 124 V CA 1.887 64.235 62.300 0.080 0.000 1.036 124 V CB -0.984 30.896 31.823 0.095 0.000 0.654 124 V HN 0.538 nan 8.190 nan 0.000 0.451 125 N N 0.698 119.425 118.700 0.047 0.000 2.550 125 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 125 N C 1.058 176.586 175.510 0.030 0.000 1.110 125 N CA 0.630 53.700 53.050 0.034 0.000 0.912 125 N CB -0.296 38.208 38.487 0.029 0.000 0.968 125 N HN 0.508 nan 8.380 nan 0.000 0.448 126 N N 0.298 119.017 118.700 0.033 0.000 2.238 126 N HA 0.120 4.860 4.740 -0.000 0.000 0.222 126 N C -0.428 175.098 175.510 0.027 0.000 1.133 126 N CA -0.032 53.035 53.050 0.028 0.000 0.854 126 N CB 0.826 39.330 38.487 0.029 0.000 1.041 126 N HN 0.052 nan 8.380 nan 0.000 0.510 127 A N 0.655 123.492 122.820 0.028 0.000 2.279 127 A HA 0.601 4.921 4.320 -0.000 0.000 0.306 127 A C 0.633 178.230 177.584 0.021 0.000 1.300 127 A CA -0.567 51.485 52.037 0.025 0.000 0.925 127 A CB 0.263 19.280 19.000 0.028 0.000 1.152 127 A HN 0.183 nan 8.150 nan 0.000 0.544 128 A N 3.232 126.063 122.820 0.018 0.000 3.051 128 A HA 0.472 4.792 4.320 -0.000 0.000 0.257 128 A C 0.414 178.006 177.584 0.013 0.000 1.785 128 A CA 0.299 52.344 52.037 0.015 0.000 1.420 128 A CB -1.289 17.720 19.000 0.014 0.000 1.063 128 A HN 1.816 nan 8.150 nan 0.000 0.630 129 V N -2.845 117.077 119.914 0.013 0.000 3.040 129 V HA 0.531 4.651 4.120 -0.000 0.000 0.312 129 V C -0.008 176.091 176.094 0.008 0.000 1.115 129 V CA -0.783 61.523 62.300 0.010 0.000 0.998 129 V CB 1.964 33.794 31.823 0.011 0.000 1.042 129 V HN 0.305 nan 8.190 nan 0.000 0.433 130 D N 1.751 122.153 120.400 0.003 0.000 2.348 130 D HA 0.344 4.984 4.640 -0.000 0.000 0.211 130 D C 0.706 177.006 176.300 0.001 0.000 0.998 130 D CA 1.557 55.557 54.000 0.001 0.000 0.873 130 D CB 1.170 41.968 40.800 -0.003 0.000 0.925 130 D HN 1.025 nan 8.370 nan 0.000 0.524 131 G N -0.318 108.483 108.800 0.002 0.000 2.601 131 G HA2 0.443 4.403 3.960 -0.000 0.000 0.291 131 G HA3 0.443 4.403 3.960 -0.000 0.000 0.291 131 G C -2.007 172.899 174.900 0.009 0.000 1.456 131 G CA -0.458 44.643 45.100 0.003 0.000 0.804 131 G HN -0.003 nan 8.290 nan 0.000 0.499 132 V N 0.163 120.087 119.914 0.017 0.000 2.808 132 V HA 0.677 4.797 4.120 -0.000 0.000 0.308 132 V C -1.014 175.106 176.094 0.045 0.000 1.099 132 V CA -0.650 61.668 62.300 0.030 0.000 0.920 132 V CB 1.952 33.797 31.823 0.038 0.000 1.014 132 V HN 0.758 nan 8.190 nan 0.000 0.425 133 V N 8.177 128.128 119.914 0.061 0.000 2.348 133 V HA 0.442 4.562 4.120 -0.000 0.000 0.270 133 V C 0.290 176.474 176.094 0.150 0.000 1.037 133 V CA -0.257 62.107 62.300 0.107 0.000 0.872 133 V CB 1.203 33.096 31.823 0.116 0.000 1.002 133 V HN 0.698 nan 8.190 nan 0.000 0.464 134 I N 5.833 126.488 120.570 0.142 0.000 2.379 134 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 134 I C -0.603 175.625 176.117 0.184 0.000 1.063 134 I CA -0.264 61.115 61.300 0.132 0.000 1.351 134 I CB 0.439 38.494 38.000 0.091 0.000 1.410 134 I HN 0.567 nan 8.210 nan 0.000 0.505 135 Y N 7.072 127.372 120.300 -0.000 0.000 2.369 135 Y HA 0.217 4.767 4.550 -0.000 0.000 0.337 135 Y C 0.729 176.556 175.900 -0.120 0.000 0.961 135 Y CA -1.042 56.997 58.100 -0.102 0.000 1.186 135 Y CB 0.924 39.317 38.460 -0.110 0.000 1.139 135 Y HN 0.669 nan 8.280 nan 0.000 0.494 136 S N 3.857 119.253 115.700 -0.508 0.000 3.484 136 S HA -0.105 4.365 4.470 -0.000 0.000 0.384 136 S C -0.929 173.520 174.600 -0.252 0.000 0.932 136 S CA 0.579 58.480 58.200 -0.499 0.000 1.293 136 S CB -1.385 61.249 63.200 -0.942 0.000 0.919 136 S HN 0.546 nan 8.310 nan 0.000 0.540 137 V N 3.042 122.879 119.914 -0.128 0.000 2.667 137 V HA 0.836 4.956 4.120 -0.000 0.000 0.308 137 V C 0.898 176.879 176.094 -0.190 0.000 1.048 137 V CA -0.471 61.771 62.300 -0.097 0.000 0.928 137 V CB 1.678 33.464 31.823 -0.061 0.000 1.004 137 V HN 0.930 nan 8.190 nan 0.000 0.444 138 A N 3.108 125.665 122.820 -0.438 0.000 2.466 138 A HA 0.383 4.703 4.320 -0.000 0.000 0.238 138 A C 0.201 177.564 177.584 -0.368 0.000 1.074 138 A CA 0.031 51.602 52.037 -0.777 0.000 0.774 138 A CB 0.012 18.198 19.000 -1.358 0.000 1.015 138 A HN 0.797 nan 8.150 nan 0.000 0.498 139 K N 0.720 120.938 120.400 -0.304 0.000 2.326 139 K HA 0.430 4.750 4.320 -0.000 0.000 0.275 139 K C 1.079 177.581 176.600 -0.164 0.000 1.018 139 K CA 1.192 57.370 56.287 -0.181 0.000 0.962 139 K CB 0.181 32.593 32.500 -0.147 0.000 0.953 139 K HN 1.827 nan 8.250 nan 0.000 0.475 140 G N 2.823 111.559 108.800 -0.106 0.000 2.143 140 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.249 140 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.249 140 G C -0.239 174.615 174.900 -0.076 0.000 0.981 140 G CA 0.281 45.337 45.100 -0.074 0.000 0.665 140 G HN 0.801 nan 8.290 nan 0.000 0.528 141 D N 1.053 121.398 120.400 -0.092 0.000 2.383 141 D HA 0.212 4.852 4.640 -0.000 0.000 0.252 141 D C -0.097 176.162 176.300 -0.069 0.000 1.166 141 D CA -0.933 53.023 54.000 -0.073 0.000 0.879 141 D CB 1.401 42.178 40.800 -0.039 0.000 1.164 141 D HN 0.181 nan 8.370 nan 0.000 0.462 142 P HA -0.169 nan 4.420 nan 0.000 0.223 142 P C 0.968 178.127 177.300 -0.235 0.000 1.144 142 P CA 1.040 63.971 63.100 -0.282 0.000 0.783 142 P CB 0.167 31.476 31.700 -0.652 0.000 0.771 143 H N -0.419 118.631 119.070 -0.033 0.000 2.428 143 H HA 0.002 4.558 4.556 -0.000 0.000 0.296 143 H C 2.152 177.485 175.328 0.009 0.000 1.062 143 H CA 0.713 56.757 56.048 -0.007 0.000 1.350 143 H CB -0.240 29.514 29.762 -0.015 0.000 1.403 143 H HN 0.103 nan 8.280 nan 0.000 0.533 144 I N 1.433 122.057 120.570 0.090 0.000 2.179 144 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 144 I C 1.862 178.007 176.117 0.046 0.000 1.088 144 I CA 1.198 62.531 61.300 0.056 0.000 1.357 144 I CB -0.813 37.200 38.000 0.022 0.000 1.051 144 I HN 0.183 nan 8.210 nan 0.000 0.409 145 D N 1.076 121.505 120.400 0.048 0.000 2.144 145 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 145 D C 2.237 178.568 176.300 0.051 0.000 0.984 145 D CA 1.467 55.498 54.000 0.052 0.000 0.834 145 D CB -0.004 40.855 40.800 0.098 0.000 0.955 145 D HN 0.315 nan 8.370 nan 0.000 0.465 146 A N 1.049 123.905 122.820 0.061 0.000 1.902 146 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 146 A C 2.364 179.978 177.584 0.050 0.000 1.181 146 A CA 0.791 52.860 52.037 0.054 0.000 0.623 146 A CB -0.669 18.361 19.000 0.050 0.000 0.818 146 A HN 0.168 nan 8.150 nan 0.000 0.443 147 I N -1.174 119.430 120.570 0.057 0.000 2.315 147 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 147 I C 2.714 178.850 176.117 0.032 0.000 1.117 147 I CA 1.463 62.792 61.300 0.048 0.000 1.404 147 I CB -0.283 37.749 38.000 0.054 0.000 1.071 147 I HN 0.376 nan 8.210 nan 0.000 0.419 148 R N 1.262 121.778 120.500 0.027 0.000 2.075 148 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 148 R C 2.328 178.634 176.300 0.010 0.000 1.126 148 R CA 1.426 57.535 56.100 0.015 0.000 0.963 148 R CB -0.170 30.135 30.300 0.009 0.000 0.858 148 R HN 0.320 nan 8.270 nan 0.000 0.435 149 A N 0.833 123.659 122.820 0.011 0.000 2.015 149 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 149 A C 2.096 179.685 177.584 0.009 0.000 1.163 149 A CA 1.174 53.213 52.037 0.005 0.000 0.646 149 A CB -0.397 18.605 19.000 0.004 0.000 0.806 149 A HN 0.359 nan 8.150 nan 0.000 0.448 150 R N -0.849 119.660 120.500 0.016 0.000 2.276 150 R HA 0.178 4.517 4.340 -0.000 0.000 0.196 150 R C 1.116 177.424 176.300 0.013 0.000 0.961 150 R CA 0.847 56.957 56.100 0.016 0.000 1.024 150 R CB -0.242 30.072 30.300 0.023 0.000 0.940 150 R HN 0.657 nan 8.270 nan 0.000 0.480 151 G N 1.743 110.550 108.800 0.012 0.000 2.246 151 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 151 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 151 G C -0.425 174.481 174.900 0.010 0.000 1.055 151 G CA 0.325 45.430 45.100 0.009 0.000 0.851 151 G HN 0.264 nan 8.290 nan 0.000 0.500 152 L N 1.152 122.384 121.223 0.015 0.000 2.313 152 L HA 0.572 4.912 4.340 -0.000 0.000 0.282 152 L C -1.627 175.251 176.870 0.013 0.000 1.092 152 L CA -2.186 52.663 54.840 0.015 0.000 0.831 152 L CB 0.504 42.576 42.059 0.022 0.000 1.159 152 L HN -0.050 nan 8.230 nan 0.000 0.442 153 P HA 0.235 nan 4.420 nan 0.000 0.261 153 P C -1.298 176.008 177.300 0.010 0.000 1.183 153 P CA 0.172 63.275 63.100 0.004 0.000 0.761 153 P CB 0.606 32.304 31.700 -0.003 0.000 0.785 154 A N 3.003 125.831 122.820 0.014 0.000 2.515 154 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 154 A C -1.298 176.306 177.584 0.032 0.000 1.059 154 A CA -0.689 51.363 52.037 0.026 0.000 0.698 154 A CB 1.782 20.804 19.000 0.037 0.000 1.289 154 A HN 0.417 nan 8.150 nan 0.000 0.404 155 V N 2.941 122.882 119.914 0.046 0.000 2.680 155 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 155 V C -1.023 175.133 176.094 0.103 0.000 1.052 155 V CA -0.744 61.593 62.300 0.061 0.000 0.908 155 V CB 1.514 33.359 31.823 0.037 0.000 1.001 155 V HN 0.751 nan 8.190 nan 0.000 0.431 156 I N 5.542 126.195 120.570 0.140 0.000 2.441 156 I HA 0.765 4.935 4.170 -0.000 0.000 0.295 156 I C 0.177 176.379 176.117 0.141 0.000 0.994 156 I CA -0.488 60.921 61.300 0.182 0.000 1.144 156 I CB 1.889 40.050 38.000 0.268 0.000 1.314 156 I HN 0.769 nan 8.210 nan 0.000 0.445 157 A N 3.637 126.528 122.820 0.119 0.000 2.331 157 A HA 0.615 4.935 4.320 -0.000 0.000 0.320 157 A C 0.113 177.669 177.584 -0.046 0.000 1.138 157 A CA -0.242 51.808 52.037 0.021 0.000 0.790 157 A CB 1.103 20.200 19.000 0.162 0.000 1.206 157 A HN 0.868 nan 8.150 nan 0.000 0.470 158 D N -0.769 119.537 120.400 -0.158 0.000 3.587 158 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 158 D C 0.435 176.834 176.300 0.165 0.000 1.393 158 D CA 2.621 56.579 54.000 -0.070 0.000 2.278 158 D CB -0.715 40.004 40.800 -0.135 0.000 1.271 158 D HN 1.119 nan 8.370 nan 0.000 0.427 159 Q N -1.607 118.311 119.800 0.197 0.000 2.721 159 Q HA 0.511 4.851 4.340 -0.000 0.000 0.282 159 Q C -3.288 172.775 176.000 0.105 0.000 0.932 159 Q CA -1.404 54.532 55.803 0.222 0.000 0.816 159 Q CB 2.838 31.613 28.738 0.062 0.000 1.506 159 Q HN 0.070 nan 8.270 nan 0.000 0.399 160 P HA 0.326 nan 4.420 nan 0.000 0.284 160 P C -0.865 176.326 177.300 -0.182 0.000 1.253 160 P CA 0.020 63.089 63.100 -0.052 0.000 0.800 160 P CB 1.461 33.105 31.700 -0.093 0.000 0.961 161 A N 3.744 126.303 122.820 -0.435 0.000 2.287 161 A HA 0.381 4.701 4.320 -0.000 0.000 0.273 161 A C 0.500 177.786 177.584 -0.495 0.000 1.091 161 A CA -0.603 50.856 52.037 -0.964 0.000 0.817 161 A CB -0.253 18.187 19.000 -0.934 0.000 1.069 161 A HN 0.626 nan 8.150 nan 0.000 0.492 162 R N -0.678 119.544 120.500 -0.465 0.000 3.422 162 R HA -0.104 4.236 4.340 -0.000 0.000 0.267 162 R C -0.874 175.337 176.300 -0.149 0.000 1.074 162 R CA 0.692 56.652 56.100 -0.234 0.000 0.718 162 R CB -1.447 28.741 30.300 -0.185 0.000 1.157 162 R HN 0.712 nan 8.270 nan 0.000 0.440 163 E N 1.397 121.522 120.200 -0.125 0.000 2.175 163 E HA 0.113 4.463 4.350 -0.000 0.000 0.278 163 E C -0.018 176.558 176.600 -0.040 0.000 0.969 163 E CA -0.476 55.884 56.400 -0.066 0.000 0.796 163 E CB 1.290 30.966 29.700 -0.040 0.000 1.104 163 E HN 0.204 nan 8.360 nan 0.000 0.395 164 E N 0.700 120.881 120.200 -0.030 0.000 2.384 164 E HA 0.187 4.537 4.350 -0.000 0.000 0.266 164 E C 0.599 177.194 176.600 -0.008 0.000 1.012 164 E CA 0.568 56.957 56.400 -0.018 0.000 0.901 164 E CB 0.303 29.993 29.700 -0.017 0.000 0.967 164 E HN 0.718 nan 8.360 nan 0.000 0.435 165 G N 4.199 112.997 108.800 -0.004 0.000 2.155 165 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 165 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 165 G C 0.133 175.035 174.900 0.004 0.000 0.983 165 G CA 0.601 45.700 45.100 -0.001 0.000 0.676 165 G HN 0.523 nan 8.290 nan 0.000 0.528 166 M N 0.603 120.211 119.600 0.013 0.000 1.987 166 M HA 0.280 4.760 4.480 -0.000 0.000 0.298 166 M C -2.598 173.741 176.300 0.064 0.000 0.892 166 M CA -1.697 53.623 55.300 0.033 0.000 0.885 166 M CB 2.023 34.647 32.600 0.040 0.000 1.469 166 M HN -0.171 nan 8.290 nan 0.000 0.389 167 P HA -0.091 nan 4.420 nan 0.000 0.264 167 P C -1.285 176.116 177.300 0.167 0.000 1.173 167 P CA 0.480 63.622 63.100 0.070 0.000 0.761 167 P CB 0.293 31.995 31.700 0.003 0.000 0.794 168 F N 4.535 124.486 119.950 0.002 0.000 2.507 168 F HA 0.589 5.116 4.527 -0.000 0.000 0.325 168 F C -0.858 174.962 175.800 0.034 0.000 1.116 168 F CA -0.846 57.166 58.000 0.019 0.000 0.930 168 F CB 0.879 39.886 39.000 0.011 0.000 1.146 168 F HN 0.097 nan 8.300 nan 0.000 0.447 169 I N 6.027 126.273 120.570 -0.540 0.000 2.439 169 I HA 0.793 4.963 4.170 -0.000 0.000 0.285 169 I C -0.700 175.028 176.117 -0.648 0.000 1.021 169 I CA -0.622 60.422 61.300 -0.428 0.000 1.091 169 I CB 1.413 39.333 38.000 -0.133 0.000 1.242 169 I HN 0.808 nan 8.210 nan 0.000 0.439 170 A N 8.003 130.506 122.820 -0.530 0.000 2.567 170 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 170 A C -3.098 174.428 177.584 -0.096 0.000 1.048 170 A CA -0.936 50.898 52.037 -0.340 0.000 0.661 170 A CB 1.761 20.446 19.000 -0.525 0.000 1.288 170 A HN 0.377 nan 8.150 nan 0.000 0.424 171 P HA 0.238 nan 4.420 nan 0.000 0.280 171 P C -0.830 176.535 177.300 0.108 0.000 1.272 171 P CA -0.560 62.589 63.100 0.082 0.000 0.819 171 P CB 0.878 32.663 31.700 0.142 0.000 1.122 172 N N 1.168 119.935 118.700 0.113 0.000 2.402 172 N HA 0.027 4.767 4.740 -0.000 0.000 0.252 172 N C 1.033 176.611 175.510 0.114 0.000 1.118 172 N CA -0.431 52.683 53.050 0.107 0.000 0.945 172 N CB -0.055 38.483 38.487 0.085 0.000 1.147 172 N HN 0.183 nan 8.380 nan 0.000 0.495 173 N N 2.896 121.649 118.700 0.089 0.000 2.188 173 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 173 N C 1.397 176.925 175.510 0.030 0.000 1.018 173 N CA 0.799 53.879 53.050 0.049 0.000 0.858 173 N CB -0.036 38.416 38.487 -0.059 0.000 0.989 173 N HN 0.603 nan 8.380 nan 0.000 0.426 174 R N 1.288 121.797 120.500 0.016 0.000 2.105 174 R HA -0.031 4.309 4.340 -0.000 0.000 0.239 174 R C 1.843 178.150 176.300 0.011 0.000 1.135 174 R CA 1.329 57.426 56.100 -0.005 0.000 0.967 174 R CB 0.169 30.464 30.300 -0.008 0.000 0.861 174 R HN 0.199 nan 8.270 nan 0.000 0.442 175 K N -0.918 119.506 120.400 0.039 0.000 2.137 175 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 175 K C 1.967 178.609 176.600 0.070 0.000 1.052 175 K CA 0.844 57.154 56.287 0.039 0.000 0.961 175 K CB 0.092 32.616 32.500 0.041 0.000 0.741 175 K HN 0.103 nan 8.250 nan 0.000 0.452 176 A N 1.215 124.120 122.820 0.141 0.000 2.019 176 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 176 A C 2.003 179.749 177.584 0.269 0.000 1.164 176 A CA 1.195 53.360 52.037 0.213 0.000 0.644 176 A CB -0.321 18.898 19.000 0.365 0.000 0.805 176 A HN 0.234 nan 8.150 nan 0.000 0.449 177 I N -0.815 119.920 120.570 0.274 0.000 2.876 177 I HA 0.053 4.223 4.170 -0.000 0.000 0.264 177 I C 2.463 178.594 176.117 0.023 0.000 1.204 177 I CA 0.737 62.171 61.300 0.224 0.000 1.485 177 I CB -0.271 37.795 38.000 0.110 0.000 1.103 177 I HN 0.279 nan 8.210 nan 0.000 0.446 178 A N 1.651 124.454 122.820 -0.029 0.000 1.884 178 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 178 A C 0.133 177.608 177.584 -0.182 0.000 1.197 178 A CA 2.315 54.292 52.037 -0.101 0.000 0.637 178 A CB -2.275 16.679 19.000 -0.076 0.000 0.827 178 A HN 0.342 nan 8.150 nan 0.000 0.450 179 P HA -0.149 nan 4.420 nan 0.000 0.217 179 P C 1.601 178.353 177.300 -0.912 0.000 1.148 179 P CA 1.929 64.655 63.100 -0.623 0.000 0.828 179 P CB -0.071 31.223 31.700 -0.676 0.000 0.783 180 A N -0.331 122.215 122.820 -0.457 0.000 1.874 180 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 180 A C 2.291 179.858 177.584 -0.027 0.000 1.189 180 A CA 1.635 53.596 52.037 -0.126 0.000 0.615 180 A CB -1.470 17.623 19.000 0.157 0.000 0.830 180 A HN 0.171 nan 8.150 nan 0.000 0.443 181 A N -0.939 121.855 122.820 -0.045 0.000 1.930 181 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 181 A C 2.142 179.811 177.584 0.141 0.000 1.175 181 A CA 2.049 54.117 52.037 0.051 0.000 0.627 181 A CB -0.495 18.288 19.000 -0.362 0.000 0.815 181 A HN 0.508 nan 8.150 nan 0.000 0.443 182 Q N 0.020 119.807 119.800 -0.023 0.000 2.084 182 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 182 Q C 2.060 178.062 176.000 0.005 0.000 0.978 182 Q CA 2.208 58.004 55.803 -0.012 0.000 0.844 182 Q CB -0.654 28.025 28.738 -0.098 0.000 0.898 182 Q HN 0.559 nan 8.270 nan 0.000 0.426 183 A N -0.023 122.761 122.820 -0.060 0.000 1.978 183 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 183 A C 2.083 179.728 177.584 0.101 0.000 1.170 183 A CA 1.421 53.474 52.037 0.028 0.000 0.636 183 A CB -0.705 18.354 19.000 0.098 0.000 0.810 183 A HN 0.462 nan 8.150 nan 0.000 0.448 184 L N -0.490 120.805 121.223 0.119 0.000 2.072 184 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 184 L C 2.333 179.296 176.870 0.156 0.000 1.079 184 L CA 0.628 55.541 54.840 0.121 0.000 0.752 184 L CB -0.397 41.731 42.059 0.114 0.000 0.906 184 L HN 0.313 nan 8.230 nan 0.000 0.436 185 I N -0.068 120.592 120.570 0.149 0.000 2.315 185 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 185 I C 1.911 178.078 176.117 0.082 0.000 1.117 185 I CA 1.367 62.733 61.300 0.110 0.000 1.404 185 I CB -1.031 37.048 38.000 0.132 0.000 1.071 185 I HN 0.268 nan 8.210 nan 0.000 0.419 186 D N 1.186 121.634 120.400 0.079 0.000 2.309 186 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 186 D C 1.779 178.118 176.300 0.064 0.000 0.968 186 D CA 0.906 54.941 54.000 0.058 0.000 0.882 186 D CB 0.133 40.962 40.800 0.049 0.000 0.918 186 D HN 0.301 nan 8.370 nan 0.000 0.503 187 A N -0.486 122.398 122.820 0.107 0.000 2.379 187 A HA 0.488 4.808 4.320 -0.000 0.000 0.236 187 A C 1.633 179.223 177.584 0.010 0.000 1.272 187 A CA 0.585 52.685 52.037 0.107 0.000 0.886 187 A CB -0.116 19.023 19.000 0.232 0.000 0.962 187 A HN 0.157 nan 8.150 nan 0.000 0.504 188 G N -0.440 108.362 108.800 0.004 0.000 2.153 188 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 188 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 188 G C 0.042 174.863 174.900 -0.133 0.000 0.994 188 G CA 0.319 45.377 45.100 -0.071 0.000 0.698 188 G HN 0.710 nan 8.290 nan 0.000 0.521 189 H N -0.171 118.871 119.070 -0.046 0.000 2.610 189 H HA 0.415 4.971 4.556 -0.000 0.000 0.336 189 H C 1.202 176.448 175.328 -0.136 0.000 1.087 189 H CA 0.070 56.070 56.048 -0.080 0.000 1.405 189 H CB 1.111 30.826 29.762 -0.079 0.000 1.460 189 H HN 0.140 nan 8.280 nan 0.000 0.538 190 R N 1.577 122.054 120.500 -0.038 0.000 2.576 190 R HA 0.081 4.421 4.340 -0.000 0.000 0.237 190 R C 0.096 176.321 176.300 -0.126 0.000 0.917 190 R CA 0.050 56.083 56.100 -0.111 0.000 1.002 190 R CB 0.715 30.970 30.300 -0.075 0.000 1.428 190 R HN 0.437 nan 8.270 nan 0.000 0.603 191 K N 1.975 122.335 120.400 -0.066 0.000 2.265 191 K HA 0.391 4.711 4.320 -0.000 0.000 0.242 191 K C -0.288 176.265 176.600 -0.078 0.000 1.137 191 K CA 0.020 56.272 56.287 -0.058 0.000 1.082 191 K CB 0.360 32.854 32.500 -0.011 0.000 1.731 191 K HN -0.007 nan 8.250 nan 0.000 0.392 192 I N 0.407 120.873 120.570 -0.173 0.000 2.460 192 I HA 0.328 4.498 4.170 -0.000 0.000 0.298 192 I C 0.735 176.774 176.117 -0.129 0.000 0.989 192 I CA -0.805 60.377 61.300 -0.195 0.000 1.173 192 I CB 1.879 39.611 38.000 -0.447 0.000 1.338 192 I HN 0.335 nan 8.210 nan 0.000 0.456 193 G N 5.676 114.429 108.800 -0.079 0.000 2.473 193 G HA2 0.822 4.782 3.960 -0.000 0.000 0.321 193 G HA3 0.822 4.782 3.960 -0.000 0.000 0.321 193 G C -0.972 173.929 174.900 0.002 0.000 1.200 193 G CA -0.545 44.511 45.100 -0.073 0.000 0.963 193 G HN 0.465 nan 8.290 nan 0.000 0.483 194 I N 0.233 120.807 120.570 0.007 0.000 2.608 194 I HA 0.440 4.609 4.170 -0.000 0.000 0.295 194 I C -0.709 175.415 176.117 0.011 0.000 1.049 194 I CA -0.690 60.634 61.300 0.040 0.000 1.063 194 I CB 2.410 40.448 38.000 0.064 0.000 1.248 194 I HN 0.075 nan 8.210 nan 0.000 0.424 195 L N 4.244 125.477 121.223 0.018 0.000 2.365 195 L HA 0.626 4.966 4.340 -0.000 0.000 0.273 195 L C -0.504 176.374 176.870 0.012 0.000 1.000 195 L CA -0.258 54.590 54.840 0.013 0.000 0.819 195 L CB 2.159 44.228 42.059 0.017 0.000 1.284 195 L HN 0.568 nan 8.230 nan 0.000 0.418 196 S N 1.725 117.429 115.700 0.007 0.000 2.618 196 S HA 0.690 5.160 4.470 -0.000 0.000 0.277 196 S C -0.467 174.124 174.600 -0.015 0.000 1.138 196 S CA -0.645 57.548 58.200 -0.011 0.000 0.844 196 S CB 2.430 65.618 63.200 -0.021 0.000 1.127 196 S HN 0.532 nan 8.310 nan 0.000 0.474 197 I N -0.660 119.877 120.570 -0.055 0.000 3.660 197 I HA 0.606 4.776 4.170 -0.000 0.000 0.285 197 I C 0.470 176.479 176.117 -0.179 0.000 1.266 197 I CA -1.311 59.932 61.300 -0.095 0.000 0.987 197 I CB 0.330 38.264 38.000 -0.111 0.000 1.417 197 I HN 0.502 nan 8.210 nan 0.000 0.590 198 R N 0.595 120.884 120.500 -0.351 0.000 2.584 198 R HA -0.045 4.295 4.340 -0.000 0.000 0.315 198 R C 0.179 176.215 176.300 -0.441 0.000 0.863 198 R CA 0.497 56.272 56.100 -0.542 0.000 1.139 198 R CB -0.036 29.586 30.300 -1.130 0.000 0.880 198 R HN 0.654 nan 8.270 nan 0.000 0.413 199 L N 2.459 123.629 121.223 -0.089 0.000 2.515 199 L HA 0.242 4.582 4.340 -0.000 0.000 0.223 199 L C 0.486 177.564 176.870 0.347 0.000 1.079 199 L CA 0.298 55.199 54.840 0.102 0.000 0.857 199 L CB 0.203 42.314 42.059 0.087 0.000 1.050 199 L HN 0.669 nan 8.230 nan 0.000 0.476 200 D N -2.304 118.347 120.400 0.418 0.000 2.665 200 D HA 0.201 4.841 4.640 -0.000 0.000 0.287 200 D C 0.405 177.057 176.300 0.586 0.000 1.266 200 D CA -0.538 53.743 54.000 0.469 0.000 0.830 200 D CB 1.309 42.257 40.800 0.246 0.000 1.356 200 D HN -0.262 nan 8.370 nan 0.000 0.437 201 R N 0.231 120.981 120.500 0.416 0.000 2.073 201 R HA 0.110 4.450 4.340 -0.000 0.000 0.234 201 R C 0.824 177.367 176.300 0.405 0.000 1.134 201 R CA 1.108 57.471 56.100 0.438 0.000 0.952 201 R CB -0.377 30.051 30.300 0.213 0.000 0.850 201 R HN 0.317 nan 8.270 nan 0.000 0.433 202 A N 3.174 126.110 122.820 0.193 0.000 2.515 202 A HA -0.031 4.289 4.320 -0.000 0.000 0.263 202 A C 0.134 177.641 177.584 -0.129 0.000 1.096 202 A CA -0.318 51.724 52.037 0.008 0.000 0.769 202 A CB -0.244 18.758 19.000 0.004 0.000 1.040 202 A HN 0.326 nan 8.150 nan 0.000 0.505 203 N N 2.895 121.240 118.700 -0.591 0.000 2.294 203 N HA -0.080 4.660 4.740 -0.000 0.000 0.248 203 N C -0.585 174.660 175.510 -0.441 0.000 1.242 203 N CA 0.794 53.148 53.050 -1.160 0.000 0.848 203 N CB 0.205 38.005 38.487 -1.146 0.000 1.084 203 N HN 0.834 nan 8.380 nan 0.000 0.457 204 N N 2.691 121.248 118.700 -0.239 0.000 2.600 204 N HA 0.120 4.860 4.740 -0.000 0.000 0.272 204 N C -2.260 173.301 175.510 0.085 0.000 1.095 204 N CA -0.441 52.597 53.050 -0.020 0.000 0.993 204 N CB 1.088 39.602 38.487 0.044 0.000 1.603 204 N HN 0.451 nan 8.380 nan 0.000 0.526 205 D N 1.456 121.884 120.400 0.047 0.000 2.342 205 D HA 0.696 5.336 4.640 -0.000 0.000 0.243 205 D C 0.978 177.299 176.300 0.036 0.000 1.019 205 D CA 0.737 54.778 54.000 0.068 0.000 0.864 205 D CB 1.878 42.708 40.800 0.049 0.000 1.315 205 D HN 0.903 nan 8.370 nan 0.000 0.468 206 G N 1.540 110.361 108.800 0.036 0.000 2.499 206 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 206 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 206 G C -0.008 174.909 174.900 0.029 0.000 1.251 206 G CA -0.212 44.901 45.100 0.022 0.000 0.917 206 G HN 0.663 nan 8.290 nan 0.000 0.580 207 E N -0.451 119.768 120.200 0.030 0.000 2.568 207 E HA 0.255 4.605 4.350 -0.000 0.000 0.262 207 E C -0.023 176.596 176.600 0.031 0.000 0.961 207 E CA 0.157 56.578 56.400 0.036 0.000 0.945 207 E CB 0.276 30.001 29.700 0.040 0.000 0.924 207 E HN 0.622 nan 8.360 nan 0.000 0.467 208 V N 5.224 125.155 119.914 0.029 0.000 2.384 208 V HA 0.186 4.306 4.120 -0.000 0.000 0.287 208 V C 0.462 176.571 176.094 0.025 0.000 1.020 208 V CA -0.439 61.879 62.300 0.030 0.000 0.850 208 V CB 1.382 33.222 31.823 0.029 0.000 0.987 208 V HN 0.875 nan 8.190 nan 0.000 0.436 209 T N 1.989 116.558 114.554 0.025 0.000 2.899 209 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 209 T C 1.162 175.875 174.700 0.020 0.000 1.004 209 T CA -0.393 61.720 62.100 0.021 0.000 1.043 209 T CB 1.178 70.057 68.868 0.018 0.000 1.013 209 T HN 0.623 nan 8.240 nan 0.000 0.518 210 R N 0.632 121.143 120.500 0.017 0.000 2.117 210 R HA -0.191 4.148 4.340 -0.000 0.000 0.243 210 R C 2.237 178.546 176.300 0.015 0.000 1.143 210 R CA 2.155 58.264 56.100 0.015 0.000 0.968 210 R CB -0.341 29.967 30.300 0.014 0.000 0.863 210 R HN 0.943 nan 8.270 nan 0.000 0.444 211 E N 0.111 120.320 120.200 0.015 0.000 2.047 211 E HA -0.249 4.100 4.350 -0.000 0.000 0.191 211 E C 2.155 178.767 176.600 0.020 0.000 0.987 211 E CA 1.190 57.599 56.400 0.014 0.000 0.799 211 E CB -0.059 29.648 29.700 0.012 0.000 0.752 211 E HN 0.296 nan 8.360 nan 0.000 0.449 212 R N 0.171 120.686 120.500 0.025 0.000 2.091 212 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 212 R C 2.481 178.805 176.300 0.039 0.000 1.136 212 R CA 1.313 57.435 56.100 0.037 0.000 0.959 212 R CB -0.271 30.056 30.300 0.044 0.000 0.856 212 R HN 0.236 nan 8.270 nan 0.000 0.437 213 L N 1.339 122.580 121.223 0.030 0.000 2.005 213 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 213 L C 2.186 179.066 176.870 0.018 0.000 1.072 213 L CA 2.184 57.039 54.840 0.024 0.000 0.744 213 L CB -0.729 41.340 42.059 0.017 0.000 0.895 213 L HN 0.276 nan 8.230 nan 0.000 0.433 214 E N -0.888 119.320 120.200 0.013 0.000 2.160 214 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 214 E C 1.204 177.807 176.600 0.006 0.000 0.991 214 E CA 1.416 57.821 56.400 0.007 0.000 0.810 214 E CB -0.032 29.671 29.700 0.006 0.000 0.742 214 E HN 0.592 nan 8.360 nan 0.000 0.466 215 N N 0.104 118.812 118.700 0.013 0.000 2.236 215 N HA 0.102 4.842 4.740 -0.000 0.000 0.196 215 N C -0.515 175.006 175.510 0.018 0.000 1.114 215 N CA 0.417 53.473 53.050 0.011 0.000 0.859 215 N CB 0.708 39.203 38.487 0.013 0.000 0.982 215 N HN 0.076 nan 8.380 nan 0.000 0.493 216 A N 1.050 123.888 122.820 0.030 0.000 2.566 216 A HA -0.044 4.276 4.320 -0.000 0.000 0.245 216 A C 1.197 178.795 177.584 0.023 0.000 1.056 216 A CA 0.332 52.401 52.037 0.053 0.000 0.757 216 A CB 0.387 19.423 19.000 0.059 0.000 0.979 216 A HN 0.098 nan 8.150 nan 0.000 0.508 217 Q N 1.229 121.035 119.800 0.010 0.000 2.408 217 Q HA 0.036 4.376 4.340 -0.000 0.000 0.205 217 Q C -0.693 175.202 176.000 -0.176 0.000 0.919 217 Q CA 0.740 56.484 55.803 -0.100 0.000 0.932 217 Q CB 0.147 28.787 28.738 -0.162 0.000 1.058 217 Q HN 0.821 nan 8.270 nan 0.000 0.517 218 Y N 2.305 122.577 120.300 -0.046 0.000 2.636 218 Y HA 0.124 4.674 4.550 0.000 0.000 0.341 218 Y C 0.599 176.456 175.900 -0.072 0.000 1.169 218 Y CA -0.307 57.748 58.100 -0.074 0.000 1.498 218 Y CB -0.024 38.378 38.460 -0.097 0.000 1.362 218 Y HN 0.024 nan 8.280 nan 0.000 0.494 219 Q N 0.617 120.426 119.800 0.016 0.000 2.614 219 Q HA 0.177 4.517 4.340 -0.000 0.000 0.244 219 Q C 0.879 176.885 176.000 0.009 0.000 1.097 219 Q CA 0.768 56.571 55.803 0.000 0.000 0.986 219 Q CB 0.778 29.504 28.738 -0.021 0.000 1.308 219 Q HN 0.609 nan 8.270 nan 0.000 0.546 220 V N -2.176 117.725 119.914 -0.022 0.000 0.553 220 V HA -0.405 3.715 4.120 -0.000 0.000 0.092 220 V C 1.705 177.732 176.094 -0.111 0.000 2.050 220 V CA 1.813 64.069 62.300 -0.074 0.000 3.489 220 V CB -1.468 30.311 31.823 -0.073 0.000 0.781 220 V HN 0.812 nan 8.190 nan 0.000 0.813 221 Q N -0.014 119.742 119.800 -0.073 0.000 1.993 221 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 221 Q C 2.143 178.109 176.000 -0.057 0.000 0.984 221 Q CA 2.510 58.266 55.803 -0.078 0.000 0.837 221 Q CB -0.524 28.183 28.738 -0.052 0.000 0.902 221 Q HN 0.786 nan 8.270 nan 0.000 0.423 222 R N 0.659 121.147 120.500 -0.021 0.000 2.083 222 R HA -0.171 4.168 4.340 -0.000 0.000 0.237 222 R C 1.340 177.617 176.300 -0.039 0.000 1.137 222 R CA 1.859 57.949 56.100 -0.017 0.000 0.951 222 R CB -0.025 30.274 30.300 -0.001 0.000 0.851 222 R HN 0.166 nan 8.270 nan 0.000 0.434 223 D N -0.312 120.060 120.400 -0.046 0.000 2.183 223 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 223 D C 1.954 178.206 176.300 -0.080 0.000 0.969 223 D CA 0.953 54.922 54.000 -0.053 0.000 0.842 223 D CB -0.053 40.725 40.800 -0.037 0.000 0.957 223 D HN 0.275 nan 8.370 nan 0.000 0.484 224 R N 0.022 120.449 120.500 -0.120 0.000 2.153 224 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 224 R C 2.167 178.396 176.300 -0.118 0.000 1.072 224 R CA 0.296 56.302 56.100 -0.157 0.000 0.990 224 R CB 0.018 30.148 30.300 -0.283 0.000 0.889 224 R HN 0.072 nan 8.270 nan 0.000 0.452 225 V N 0.992 120.850 119.914 -0.093 0.000 2.323 225 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 225 V C 2.370 178.412 176.094 -0.087 0.000 1.041 225 V CA 1.538 63.794 62.300 -0.074 0.000 1.025 225 V CB -0.379 31.419 31.823 -0.042 0.000 0.656 225 V HN 0.247 nan 8.190 nan 0.000 0.451 226 R N 0.528 120.984 120.500 -0.073 0.000 2.070 226 R HA -0.110 4.229 4.340 -0.000 0.000 0.233 226 R C 2.490 178.731 176.300 -0.099 0.000 1.137 226 R CA 1.700 57.759 56.100 -0.068 0.000 0.945 226 R CB -1.380 28.892 30.300 -0.047 0.000 0.845 226 R HN 0.558 nan 8.270 nan 0.000 0.430 227 G N 0.800 109.540 108.800 -0.099 0.000 2.442 227 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 227 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 227 G C 1.615 176.398 174.900 -0.196 0.000 1.141 227 G CA 1.071 46.105 45.100 -0.110 0.000 0.763 227 G HN 0.445 nan 8.290 nan 0.000 0.554 228 A N 0.185 122.848 122.820 -0.261 0.000 1.873 228 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 228 A C 2.319 179.423 177.584 -0.799 0.000 1.186 228 A CA 2.095 53.820 52.037 -0.519 0.000 0.616 228 A CB -0.356 18.381 19.000 -0.437 0.000 0.823 228 A HN 0.357 nan 8.150 nan 0.000 0.442 229 M N 0.313 119.652 119.600 -0.435 0.000 2.213 229 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 229 M C 1.667 177.882 176.300 -0.141 0.000 1.062 229 M CA 1.747 56.909 55.300 -0.230 0.000 1.105 229 M CB -0.515 32.049 32.600 -0.060 0.000 1.385 229 M HN 0.549 nan 8.290 nan 0.000 0.417 230 E N -1.405 118.705 120.200 -0.151 0.000 2.150 230 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 230 E C 1.879 178.437 176.600 -0.070 0.000 0.985 230 E CA 1.327 57.679 56.400 -0.079 0.000 0.814 230 E CB -0.115 29.543 29.700 -0.069 0.000 0.752 230 E HN 0.356 nan 8.360 nan 0.000 0.466 231 V N 0.760 120.581 119.914 -0.155 0.000 2.719 231 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 231 V C 1.711 177.864 176.094 0.099 0.000 1.065 231 V CA 1.163 63.415 62.300 -0.080 0.000 1.086 231 V CB -0.375 31.355 31.823 -0.155 0.000 0.700 231 V HN 0.179 nan 8.190 nan 0.000 0.467 232 F N -0.243 119.704 119.950 -0.006 0.000 2.206 232 F HA 0.051 4.577 4.527 -0.000 0.000 0.298 232 F C 2.163 177.962 175.800 -0.001 0.000 1.090 232 F CA 0.448 58.447 58.000 -0.002 0.000 1.323 232 F CB -0.935 38.063 39.000 -0.002 0.000 1.028 232 F HN 0.092 nan 8.300 nan 0.000 0.492 233 I N 0.021 120.701 120.570 0.183 0.000 2.226 233 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 233 I C 2.418 178.579 176.117 0.072 0.000 1.100 233 I CA 1.615 62.974 61.300 0.099 0.000 1.374 233 I CB -0.325 37.709 38.000 0.057 0.000 1.057 233 I HN 0.044 nan 8.210 nan 0.000 0.413 234 E N 1.387 121.625 120.200 0.064 0.000 2.265 234 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 234 E C 1.879 178.511 176.600 0.053 0.000 0.996 234 E CA 1.306 57.733 56.400 0.045 0.000 0.832 234 E CB -0.038 29.681 29.700 0.031 0.000 0.756 234 E HN 0.441 nan 8.360 nan 0.000 0.491 235 A N -1.001 121.868 122.820 0.081 0.000 2.123 235 A HA 0.391 4.711 4.320 -0.000 0.000 0.214 235 A C 1.913 179.523 177.584 0.044 0.000 1.152 235 A CA 1.081 53.160 52.037 0.068 0.000 0.728 235 A CB -0.223 18.837 19.000 0.099 0.000 0.814 235 A HN 0.486 nan 8.150 nan 0.000 0.464 236 G N -1.004 107.824 108.800 0.047 0.000 2.352 236 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.204 236 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.204 236 G C 0.252 175.169 174.900 0.028 0.000 1.004 236 G CA -0.167 44.951 45.100 0.029 0.000 0.648 236 G HN 0.390 nan 8.290 nan 0.000 0.491 237 I N 2.343 122.931 120.570 0.031 0.000 2.845 237 I HA 0.159 4.329 4.170 -0.000 0.000 0.296 237 I C 0.486 176.627 176.117 0.039 0.000 1.216 237 I CA 0.441 61.751 61.300 0.016 0.000 1.438 237 I CB 0.468 38.461 38.000 -0.012 0.000 1.342 237 I HN 0.307 nan 8.210 nan 0.000 0.577 238 D N 8.395 128.809 120.400 0.023 0.000 2.295 238 D HA 0.209 4.849 4.640 -0.000 0.000 0.248 238 D C -1.659 174.662 176.300 0.036 0.000 1.154 238 D CA -1.917 52.100 54.000 0.028 0.000 0.857 238 D CB 1.449 42.260 40.800 0.017 0.000 1.117 238 D HN 0.153 nan 8.370 nan 0.000 0.468 239 P HA -0.129 nan 4.420 nan 0.000 0.218 239 P C 1.293 178.615 177.300 0.037 0.000 1.152 239 P CA 1.419 64.552 63.100 0.055 0.000 0.857 239 P CB 0.141 31.869 31.700 0.046 0.000 0.787 240 G N -1.296 107.520 108.800 0.026 0.000 2.509 240 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 240 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 240 G C 1.337 176.247 174.900 0.017 0.000 1.124 240 G CA 1.411 46.523 45.100 0.021 0.000 0.776 240 G HN 0.394 nan 8.290 nan 0.000 0.547 241 T N -2.051 112.510 114.554 0.012 0.000 3.081 241 T HA 0.216 4.566 4.350 -0.000 0.000 0.255 241 T C 0.725 175.411 174.700 -0.024 0.000 1.113 241 T CA -0.064 62.037 62.100 0.002 0.000 1.082 241 T CB 0.277 69.143 68.868 -0.003 0.000 0.939 241 T HN -0.093 nan 8.240 nan 0.000 0.506 242 V N 5.356 125.259 119.914 -0.018 0.000 2.339 242 V HA 0.334 4.454 4.120 -0.000 0.000 0.261 242 V C -2.025 174.031 176.094 -0.064 0.000 1.058 242 V CA -2.241 60.035 62.300 -0.039 0.000 0.897 242 V CB 0.410 32.256 31.823 0.037 0.000 1.052 242 V HN 0.382 nan 8.190 nan 0.000 0.480 243 P HA 0.285 nan 4.420 nan 0.000 0.268 243 P C -0.687 176.538 177.300 -0.124 0.000 1.205 243 P CA 0.063 63.028 63.100 -0.225 0.000 0.771 243 P CB 1.295 32.585 31.700 -0.683 0.000 0.858 244 I N 3.286 123.820 120.570 -0.061 0.000 2.468 244 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 244 I C 0.377 176.490 176.117 -0.006 0.000 1.038 244 I CA -0.429 60.858 61.300 -0.022 0.000 1.083 244 I CB 1.408 39.409 38.000 0.001 0.000 1.223 244 I HN 0.142 nan 8.210 nan 0.000 0.443 245 M N 5.459 125.055 119.600 -0.005 0.000 2.644 245 M HA 0.529 5.009 4.480 -0.000 0.000 0.316 245 M C -0.470 175.842 176.300 0.020 0.000 1.200 245 M CA -0.539 54.767 55.300 0.010 0.000 0.944 245 M CB 2.694 35.297 32.600 0.005 0.000 1.691 245 M HN 0.555 nan 8.290 nan 0.000 0.471 246 E N 1.255 121.477 120.200 0.036 0.000 2.393 246 E HA 0.603 4.953 4.350 -0.000 0.000 0.273 246 E C -1.753 174.897 176.600 0.084 0.000 0.918 246 E CA -0.896 55.534 56.400 0.051 0.000 0.773 246 E CB 2.350 32.085 29.700 0.058 0.000 1.275 246 E HN 0.898 nan 8.360 nan 0.000 0.451 247 C N 1.448 120.810 119.300 0.102 0.000 2.344 247 C HA 0.454 4.914 4.460 -0.000 0.000 0.326 247 C C 0.866 175.969 174.990 0.188 0.000 1.201 247 C CA -0.968 58.155 59.018 0.175 0.000 1.410 247 C CB -1.031 26.826 27.740 0.194 0.000 2.070 247 C HN 1.106 nan 8.230 nan 0.000 0.445 248 W N 3.337 124.664 121.300 0.044 0.000 2.321 248 W HA 0.139 4.799 4.660 -0.000 0.000 0.306 248 W C 0.661 177.151 176.519 -0.049 0.000 1.217 248 W CA 0.995 58.330 57.345 -0.017 0.000 1.257 248 W CB 0.066 29.530 29.460 0.007 0.000 1.145 248 W HN 0.621 nan 8.180 nan 0.000 0.509 249 I N 1.749 122.425 120.570 0.177 0.000 2.336 249 I HA 0.025 4.195 4.170 -0.000 0.000 0.292 249 I C -0.183 175.876 176.117 -0.096 0.000 0.991 249 I CA -0.596 60.653 61.300 -0.085 0.000 1.227 249 I CB 0.941 38.822 38.000 -0.198 0.000 1.366 249 I HN -0.212 nan 8.210 nan 0.000 0.466 250 N N 6.529 125.192 118.700 -0.062 0.000 2.602 250 N HA 0.265 5.005 4.740 -0.000 0.000 0.238 250 N C -1.139 174.401 175.510 0.050 0.000 1.084 250 N CA -0.012 53.067 53.050 0.049 0.000 0.952 250 N CB 0.130 38.702 38.487 0.142 0.000 1.244 250 N HN 0.595 nan 8.380 nan 0.000 0.512 251 N N 0.643 119.353 118.700 0.017 0.000 2.469 251 N HA 0.271 5.011 4.740 -0.000 0.000 0.286 251 N C 0.573 176.148 175.510 0.109 0.000 1.275 251 N CA -0.805 52.261 53.050 0.027 0.000 0.790 251 N CB 2.046 40.512 38.487 -0.036 0.000 1.446 251 N HN 0.291 nan 8.380 nan 0.000 0.501 252 R N 0.729 121.287 120.500 0.095 0.000 2.092 252 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 252 R C 1.834 178.245 176.300 0.186 0.000 1.119 252 R CA 1.678 57.852 56.100 0.123 0.000 0.970 252 R CB 0.050 30.392 30.300 0.070 0.000 0.864 252 R HN 0.517 nan 8.270 nan 0.000 0.440 253 Q N -0.516 119.398 119.800 0.190 0.000 2.123 253 Q HA -0.125 4.215 4.340 -0.000 0.000 0.199 253 Q C 1.392 177.595 176.000 0.338 0.000 0.966 253 Q CA 1.791 57.731 55.803 0.228 0.000 0.845 253 Q CB -0.037 28.823 28.738 0.204 0.000 0.907 253 Q HN 0.479 nan 8.270 nan 0.000 0.439 254 H N -0.361 118.796 119.070 0.145 0.000 2.436 254 H HA 0.094 4.650 4.556 -0.000 0.000 0.294 254 H C 1.504 176.918 175.328 0.143 0.000 1.048 254 H CA 1.309 57.441 56.048 0.139 0.000 1.353 254 H CB 0.031 29.862 29.762 0.115 0.000 1.414 254 H HN 0.306 nan 8.280 nan 0.000 0.536 255 N N 0.116 118.985 118.700 0.282 0.000 2.166 255 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 255 N C 1.775 177.407 175.510 0.204 0.000 1.019 255 N CA 0.833 54.008 53.050 0.208 0.000 0.856 255 N CB -0.527 38.081 38.487 0.202 0.000 0.993 255 N HN 0.301 nan 8.380 nan 0.000 0.426 256 F N 2.527 122.546 119.950 0.115 0.000 2.060 256 F HA -0.106 4.421 4.527 -0.000 0.000 0.295 256 F C 2.228 178.052 175.800 0.041 0.000 1.120 256 F CA 1.286 59.352 58.000 0.109 0.000 1.205 256 F CB -0.057 39.017 39.000 0.123 0.000 0.986 256 F HN -0.124 nan 8.300 nan 0.000 0.470 257 E N 0.298 120.645 120.200 0.244 0.000 2.033 257 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 257 E C 2.451 178.988 176.600 -0.105 0.000 1.011 257 E CA 1.641 58.075 56.400 0.056 0.000 0.815 257 E CB -1.375 28.360 29.700 0.059 0.000 0.755 257 E HN 0.398 nan 8.360 nan 0.000 0.451 258 V N 1.197 121.088 119.914 -0.038 0.000 2.568 258 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 258 V C 2.148 178.165 176.094 -0.128 0.000 1.072 258 V CA 2.032 64.300 62.300 -0.052 0.000 1.084 258 V CB -0.498 31.335 31.823 0.017 0.000 0.676 258 V HN 0.318 nan 8.190 nan 0.000 0.469 259 A N -0.586 122.118 122.820 -0.193 0.000 1.930 259 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 259 A C 2.314 179.542 177.584 -0.595 0.000 1.176 259 A CA 1.670 53.543 52.037 -0.274 0.000 0.632 259 A CB -0.510 18.375 19.000 -0.191 0.000 0.819 259 A HN 0.586 nan 8.150 nan 0.000 0.445 260 K N -0.032 119.846 120.400 -0.870 0.000 2.026 260 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 260 K C 2.009 178.250 176.600 -0.598 0.000 1.048 260 K CA 1.689 57.235 56.287 -1.236 0.000 0.929 260 K CB -0.243 31.732 32.500 -0.874 0.000 0.713 260 K HN 0.551 nan 8.250 nan 0.000 0.439 261 E N 0.432 120.433 120.200 -0.332 0.000 2.085 261 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 261 E C 2.127 178.662 176.600 -0.108 0.000 0.994 261 E CA 1.237 57.535 56.400 -0.170 0.000 0.801 261 E CB -0.064 29.577 29.700 -0.100 0.000 0.743 261 E HN 0.287 nan 8.360 nan 0.000 0.453 262 L N 0.674 121.836 121.223 -0.102 0.000 2.056 262 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 262 L C 2.125 179.020 176.870 0.041 0.000 1.078 262 L CA 1.514 56.361 54.840 0.011 0.000 0.749 262 L CB -0.212 41.826 42.059 -0.034 0.000 0.901 262 L HN 0.158 nan 8.230 nan 0.000 0.433 263 L N -1.129 120.045 121.223 -0.082 0.000 2.240 263 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 263 L C 2.371 179.241 176.870 0.001 0.000 1.106 263 L CA 0.833 55.665 54.840 -0.013 0.000 0.793 263 L CB -0.411 41.657 42.059 0.014 0.000 0.927 263 L HN 0.361 nan 8.230 nan 0.000 0.446 264 E N -0.385 119.769 120.200 -0.077 0.000 2.170 264 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 264 E C 1.887 178.455 176.600 -0.054 0.000 0.981 264 E CA 1.114 57.487 56.400 -0.045 0.000 0.830 264 E CB 0.310 29.959 29.700 -0.085 0.000 0.775 264 E HN 0.324 nan 8.360 nan 0.000 0.470 265 T N -0.858 113.653 114.554 -0.071 0.000 2.937 265 T HA -0.026 4.324 4.350 -0.000 0.000 0.260 265 T C -0.063 174.414 174.700 -0.372 0.000 1.051 265 T CA 0.831 62.813 62.100 -0.196 0.000 1.141 265 T CB -0.027 68.733 68.868 -0.179 0.000 0.879 265 T HN 0.148 nan 8.240 nan 0.000 0.459 266 H N 0.257 119.313 119.070 -0.024 0.000 2.418 266 H HA 0.316 4.872 4.556 -0.000 0.000 0.238 266 H C -2.177 173.149 175.328 -0.004 0.000 1.403 266 H CA -1.909 54.132 56.048 -0.013 0.000 1.419 266 H CB 1.000 30.753 29.762 -0.015 0.000 1.463 266 H HN 0.086 nan 8.280 nan 0.000 0.515 267 P HA -0.131 nan 4.420 nan 0.000 0.230 267 P C 0.999 178.333 177.300 0.057 0.000 1.158 267 P CA 0.941 64.074 63.100 0.055 0.000 0.769 267 P CB 0.406 32.124 31.700 0.030 0.000 0.807 268 D N -0.989 119.448 120.400 0.062 0.000 2.347 268 D HA -0.052 4.588 4.640 -0.000 0.000 0.213 268 D C 0.678 177.009 176.300 0.051 0.000 0.985 268 D CA 0.150 54.179 54.000 0.049 0.000 0.879 268 D CB -0.456 40.370 40.800 0.044 0.000 0.919 268 D HN 0.191 nan 8.370 nan 0.000 0.526 269 L N 1.717 122.978 121.223 0.063 0.000 2.525 269 L HA 0.016 4.356 4.340 -0.000 0.000 0.278 269 L C 1.881 178.785 176.870 0.056 0.000 1.218 269 L CA 0.414 55.279 54.840 0.043 0.000 0.878 269 L CB 0.836 42.911 42.059 0.026 0.000 1.127 269 L HN 0.075 nan 8.230 nan 0.000 0.492 270 T N -1.313 113.291 114.554 0.083 0.000 3.014 270 T HA 0.448 4.798 4.350 -0.000 0.000 0.250 270 T C 0.344 175.103 174.700 0.098 0.000 1.060 270 T CA 0.279 62.481 62.100 0.169 0.000 1.040 270 T CB 0.519 69.564 68.868 0.294 0.000 0.971 270 T HN 0.627 nan 8.240 nan 0.000 0.497 271 A N 0.294 123.093 122.820 -0.036 0.000 2.572 271 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 271 A C -1.598 175.926 177.584 -0.099 0.000 1.072 271 A CA -0.709 51.207 52.037 -0.202 0.000 0.691 271 A CB 1.998 20.691 19.000 -0.511 0.000 1.291 271 A HN 0.264 nan 8.150 nan 0.000 0.404 272 V N 1.916 121.787 119.914 -0.072 0.000 2.482 272 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 272 V C -0.665 175.438 176.094 0.016 0.000 1.026 272 V CA -0.283 62.005 62.300 -0.019 0.000 0.856 272 V CB 1.451 33.268 31.823 -0.011 0.000 1.001 272 V HN 0.845 nan 8.190 nan 0.000 0.424 273 L N 5.530 126.793 121.223 0.067 0.000 2.264 273 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 273 L C -0.357 176.561 176.870 0.080 0.000 1.044 273 L CA 0.113 55.015 54.840 0.105 0.000 0.807 273 L CB 0.618 42.791 42.059 0.190 0.000 1.192 273 L HN 0.713 nan 8.230 nan 0.000 0.425 274 C N 2.749 122.097 119.300 0.080 0.000 2.366 274 C HA 0.334 4.794 4.460 -0.000 0.000 0.345 274 C C 1.740 176.781 174.990 0.086 0.000 1.209 274 C CA -0.491 58.570 59.018 0.072 0.000 2.050 274 C CB 1.383 29.167 27.740 0.073 0.000 2.359 274 C HN 0.913 nan 8.230 nan 0.000 0.527 275 T N 0.667 115.244 114.554 0.039 0.000 3.067 275 T HA 0.065 4.415 4.350 -0.000 0.000 0.261 275 T C 0.317 175.019 174.700 0.002 0.000 1.110 275 T CA 1.003 63.086 62.100 -0.028 0.000 1.113 275 T CB 0.039 68.861 68.868 -0.078 0.000 0.917 275 T HN 0.522 nan 8.240 nan 0.000 0.499 276 V N 0.906 120.873 119.914 0.089 0.000 2.969 276 V HA 0.197 4.317 4.120 -0.000 0.000 0.304 276 V C -0.299 175.902 176.094 0.177 0.000 1.192 276 V CA -0.773 61.615 62.300 0.147 0.000 0.962 276 V CB 2.398 34.272 31.823 0.084 0.000 1.045 276 V HN -0.006 nan 8.190 nan 0.000 0.428 277 D N 2.877 123.409 120.400 0.220 0.000 2.149 277 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 277 D C 2.011 178.513 176.300 0.337 0.000 1.001 277 D CA 1.930 56.082 54.000 0.254 0.000 0.849 277 D CB 0.034 41.014 40.800 0.301 0.000 0.939 277 D HN 0.734 nan 8.370 nan 0.000 0.449 278 A N 0.588 123.565 122.820 0.262 0.000 1.892 278 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 278 A C 2.426 180.156 177.584 0.243 0.000 1.188 278 A CA 1.283 53.466 52.037 0.244 0.000 0.631 278 A CB -0.889 18.185 19.000 0.122 0.000 0.822 278 A HN 0.278 nan 8.150 nan 0.000 0.447 279 L N -1.069 120.254 121.223 0.168 0.000 2.083 279 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 279 L C 3.099 180.034 176.870 0.108 0.000 1.083 279 L CA 0.994 55.910 54.840 0.126 0.000 0.752 279 L CB -0.531 41.579 42.059 0.085 0.000 0.899 279 L HN 0.466 nan 8.230 nan 0.000 0.433 280 A N -0.272 122.597 122.820 0.081 0.000 1.933 280 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 280 A C 1.986 179.507 177.584 -0.105 0.000 1.175 280 A CA 1.444 53.456 52.037 -0.041 0.000 0.628 280 A CB -0.746 18.178 19.000 -0.126 0.000 0.814 280 A HN 0.323 nan 8.150 nan 0.000 0.444 281 F N 0.233 120.231 119.950 0.079 0.000 2.293 281 F HA 0.037 4.564 4.527 -0.000 0.000 0.300 281 F C 2.508 178.382 175.800 0.123 0.000 1.086 281 F CA 0.925 58.978 58.000 0.089 0.000 1.375 281 F CB -0.467 38.579 39.000 0.078 0.000 1.045 281 F HN 0.292 nan 8.300 nan 0.000 0.516 282 G N -0.692 108.269 108.800 0.268 0.000 2.448 282 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 282 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 282 G C 1.694 176.704 174.900 0.184 0.000 1.135 282 G CA 0.856 46.109 45.100 0.256 0.000 0.784 282 G HN 0.249 nan 8.290 nan 0.000 0.543 283 V N 0.616 120.599 119.914 0.116 0.000 2.591 283 V HA 0.024 4.144 4.120 -0.000 0.000 0.249 283 V C 2.747 178.904 176.094 0.106 0.000 1.053 283 V CA 0.943 63.300 62.300 0.094 0.000 1.068 283 V CB -0.143 31.703 31.823 0.038 0.000 0.689 283 V HN 0.320 nan 8.190 nan 0.000 0.462 284 L N -0.295 120.970 121.223 0.071 0.000 2.095 284 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 284 L C 2.516 179.459 176.870 0.122 0.000 1.080 284 L CA 1.493 56.364 54.840 0.052 0.000 0.759 284 L CB -0.447 41.605 42.059 -0.012 0.000 0.914 284 L HN 0.338 nan 8.230 nan 0.000 0.439 285 E N -0.479 119.855 120.200 0.223 0.000 2.204 285 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 285 E C 2.052 178.873 176.600 0.368 0.000 0.989 285 E CA 0.994 57.575 56.400 0.301 0.000 0.824 285 E CB 0.059 29.997 29.700 0.397 0.000 0.756 285 E HN 0.456 nan 8.360 nan 0.000 0.477 286 Y N 0.731 121.118 120.300 0.145 0.000 2.206 286 Y HA -0.053 4.497 4.550 0.000 0.000 0.292 286 Y C 1.811 177.713 175.900 0.002 0.000 1.123 286 Y CA 1.153 59.208 58.100 -0.074 0.000 1.142 286 Y CB -0.336 37.879 38.460 -0.408 0.000 1.006 286 Y HN -0.033 nan 8.280 nan 0.000 0.518 287 L N 0.707 121.761 121.223 -0.281 0.000 2.043 287 L HA -0.291 4.048 4.340 -0.000 0.000 0.212 287 L C 2.594 179.318 176.870 -0.243 0.000 1.075 287 L CA 2.176 56.831 54.840 -0.309 0.000 0.752 287 L CB -0.623 41.386 42.059 -0.084 0.000 0.891 287 L HN 0.206 nan 8.230 nan 0.000 0.432 288 K N 0.226 120.565 120.400 -0.103 0.000 2.152 288 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 288 K C 2.198 178.770 176.600 -0.047 0.000 1.048 288 K CA 1.653 57.917 56.287 -0.039 0.000 0.933 288 K CB -0.016 32.504 32.500 0.033 0.000 0.721 288 K HN 0.381 nan 8.250 nan 0.000 0.447 289 S N -0.175 115.491 115.700 -0.058 0.000 2.481 289 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 289 S C 1.481 176.033 174.600 -0.081 0.000 0.996 289 S CA 0.687 58.884 58.200 -0.004 0.000 0.942 289 S CB 0.077 63.381 63.200 0.174 0.000 0.768 289 S HN 0.231 nan 8.310 nan 0.000 0.520 290 V N -2.876 116.913 119.914 -0.208 0.000 3.214 290 V HA 0.761 4.881 4.120 -0.000 0.000 0.330 290 V C 1.322 177.352 176.094 -0.106 0.000 1.403 290 V CA -0.103 62.099 62.300 -0.164 0.000 1.143 290 V CB -0.784 30.884 31.823 -0.258 0.000 1.098 290 V HN 0.606 nan 8.190 nan 0.000 0.463 291 G N 0.920 109.670 108.800 -0.083 0.000 2.212 291 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.266 291 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.266 291 G C 0.343 175.213 174.900 -0.050 0.000 0.978 291 G CA 0.737 45.807 45.100 -0.050 0.000 0.632 291 G HN 0.649 nan 8.290 nan 0.000 0.537 292 K N 0.368 120.722 120.400 -0.077 0.000 2.148 292 K HA 0.721 5.041 4.320 -0.000 0.000 0.239 292 K C 0.569 177.141 176.600 -0.048 0.000 1.018 292 K CA 0.120 56.373 56.287 -0.056 0.000 0.923 292 K CB 1.355 33.817 32.500 -0.062 0.000 1.117 292 K HN 0.591 nan 8.250 nan 0.000 0.477 293 S N -1.291 114.392 115.700 -0.028 0.000 2.752 293 S HA 0.760 5.230 4.470 -0.000 0.000 0.284 293 S C -1.663 172.930 174.600 -0.011 0.000 1.189 293 S CA -1.093 57.096 58.200 -0.018 0.000 0.835 293 S CB 1.540 64.734 63.200 -0.010 0.000 1.192 293 S HN 0.655 nan 8.310 nan 0.000 0.506 294 A N 0.909 123.722 122.820 -0.012 0.000 2.371 294 A HA 0.865 5.185 4.320 -0.000 0.000 0.311 294 A C -2.569 175.009 177.584 -0.011 0.000 1.068 294 A CA -1.816 50.213 52.037 -0.013 0.000 0.744 294 A CB 0.596 19.579 19.000 -0.027 0.000 1.239 294 A HN 0.611 nan 8.150 nan 0.000 0.435 295 P HA 0.179 nan 4.420 nan 0.000 0.201 295 P C 1.512 178.823 177.300 0.019 0.000 1.038 295 P CA 2.004 65.112 63.100 0.013 0.000 0.756 295 P CB 0.111 31.828 31.700 0.027 0.000 0.626 296 A N -0.755 122.080 122.820 0.025 0.000 1.444 296 A HA -0.382 3.938 4.320 -0.000 0.000 0.359 296 A C 1.799 179.399 177.584 0.027 0.000 1.627 296 A CA 2.688 54.738 52.037 0.021 0.000 1.086 296 A CB -2.563 16.443 19.000 0.010 0.000 1.473 296 A HN 0.430 nan 8.150 nan 0.000 0.720 297 D N -1.300 119.112 120.400 0.020 0.000 2.271 297 D HA 0.331 4.971 4.640 -0.000 0.000 0.206 297 D C 0.492 176.815 176.300 0.038 0.000 0.967 297 D CA 1.122 55.137 54.000 0.024 0.000 0.867 297 D CB 0.517 41.322 40.800 0.009 0.000 0.960 297 D HN 0.439 nan 8.370 nan 0.000 0.509 298 L N 0.545 121.787 121.223 0.032 0.000 2.592 298 L HA 0.215 4.555 4.340 -0.000 0.000 0.258 298 L C -1.473 175.394 176.870 -0.005 0.000 0.926 298 L CA -0.221 54.635 54.840 0.027 0.000 0.885 298 L CB 2.219 44.292 42.059 0.023 0.000 1.380 298 L HN -0.335 nan 8.230 nan 0.000 0.415 299 S N 4.633 120.297 115.700 -0.061 0.000 2.457 299 S HA 0.778 5.248 4.470 -0.000 0.000 0.289 299 S C -0.450 174.074 174.600 -0.126 0.000 1.163 299 S CA -0.480 57.646 58.200 -0.125 0.000 1.078 299 S CB 1.197 64.212 63.200 -0.309 0.000 0.987 299 S HN 0.446 nan 8.310 nan 0.000 0.482 300 L N 1.278 122.459 121.223 -0.071 0.000 2.371 300 L HA 0.907 5.247 4.340 -0.000 0.000 0.262 300 L C -0.470 176.393 176.870 -0.012 0.000 1.006 300 L CA -0.345 54.468 54.840 -0.044 0.000 0.818 300 L CB 1.634 43.667 42.059 -0.044 0.000 1.354 300 L HN 0.413 nan 8.230 nan 0.000 0.415 301 T N 0.853 115.424 114.554 0.029 0.000 2.908 301 T HA 0.899 5.249 4.350 -0.000 0.000 0.290 301 T C -0.081 174.672 174.700 0.089 0.000 1.034 301 T CA -0.155 61.995 62.100 0.083 0.000 1.010 301 T CB 1.757 70.716 68.868 0.152 0.000 1.068 301 T HN 1.105 nan 8.240 nan 0.000 0.481 302 G N 0.175 109.042 108.800 0.112 0.000 3.140 302 G HA2 0.805 4.765 3.960 -0.000 0.000 0.271 302 G HA3 0.805 4.765 3.960 -0.000 0.000 0.271 302 G C -1.985 173.059 174.900 0.239 0.000 1.370 302 G CA -0.766 44.417 45.100 0.139 0.000 1.014 302 G HN 0.633 nan 8.290 nan 0.000 0.541 303 F N -0.295 119.702 119.950 0.079 0.000 2.651 303 F HA 0.470 4.997 4.527 -0.000 0.000 0.329 303 F C -0.397 175.447 175.800 0.073 0.000 1.186 303 F CA -0.440 57.608 58.000 0.080 0.000 1.046 303 F CB 1.978 41.019 39.000 0.067 0.000 1.296 303 F HN 0.593 nan 8.300 nan 0.000 0.497 304 D N 2.797 123.230 120.400 0.055 0.000 1.562 304 D HA -0.004 4.636 4.640 -0.000 0.000 0.263 304 D C 0.829 177.122 176.300 -0.013 0.000 0.468 304 D CA 1.213 55.280 54.000 0.113 0.000 1.106 304 D CB -1.010 39.906 40.800 0.193 0.000 1.454 304 D HN 1.274 nan 8.370 nan 0.000 0.812 305 G N 1.386 110.175 108.800 -0.018 0.000 2.203 305 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.231 305 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.231 305 G C 0.337 175.217 174.900 -0.033 0.000 1.058 305 G CA 1.324 46.378 45.100 -0.077 0.000 0.781 305 G HN 0.908 nan 8.290 nan 0.000 0.496 306 T N -2.925 111.650 114.554 0.035 0.000 2.795 306 T HA 0.279 4.629 4.350 -0.000 0.000 0.314 306 T C 1.418 176.144 174.700 0.043 0.000 1.069 306 T CA 0.545 62.674 62.100 0.049 0.000 1.071 306 T CB 1.044 69.944 68.868 0.054 0.000 0.988 306 T HN 0.445 nan 8.240 nan 0.000 0.543 307 H N 1.220 120.268 119.070 -0.036 0.000 2.353 307 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 307 H C 1.904 177.216 175.328 -0.027 0.000 1.103 307 H CA 2.454 58.478 56.048 -0.040 0.000 1.293 307 H CB -0.116 29.619 29.762 -0.043 0.000 1.372 307 H HN 0.689 nan 8.280 nan 0.000 0.501 308 M N -0.320 119.346 119.600 0.109 0.000 2.175 308 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 308 M C 2.749 179.174 176.300 0.208 0.000 1.063 308 M CA 1.321 56.645 55.300 0.041 0.000 1.119 308 M CB -0.107 32.325 32.600 -0.279 0.000 1.377 308 M HN 0.359 nan 8.290 nan 0.000 0.415 309 A N 0.217 123.198 122.820 0.268 0.000 1.883 309 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 309 A C 1.838 179.479 177.584 0.094 0.000 1.186 309 A CA 1.496 53.739 52.037 0.343 0.000 0.624 309 A CB -0.775 18.355 19.000 0.216 0.000 0.822 309 A HN 0.387 nan 8.150 nan 0.000 0.444 310 L N -0.459 120.725 121.223 -0.064 0.000 2.141 310 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 310 L C 2.897 179.712 176.870 -0.091 0.000 1.094 310 L CA 1.662 56.399 54.840 -0.172 0.000 0.763 310 L CB -0.858 41.026 42.059 -0.290 0.000 0.908 310 L HN 0.402 nan 8.230 nan 0.000 0.437 311 A N -1.210 121.556 122.820 -0.090 0.000 1.930 311 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 311 A C 2.432 180.035 177.584 0.032 0.000 1.175 311 A CA 1.080 53.087 52.037 -0.050 0.000 0.627 311 A CB -0.348 18.631 19.000 -0.035 0.000 0.815 311 A HN 0.239 nan 8.150 nan 0.000 0.443 312 R N -0.780 119.775 120.500 0.091 0.000 2.299 312 R HA -0.030 4.310 4.340 -0.000 0.000 0.197 312 R C -0.314 176.016 176.300 0.051 0.000 0.971 312 R CA 0.835 56.989 56.100 0.091 0.000 1.030 312 R CB -0.364 30.022 30.300 0.143 0.000 0.932 312 R HN 0.513 nan 8.270 nan 0.000 0.477 313 D N 0.424 120.862 120.400 0.064 0.000 2.705 313 D HA -0.211 4.429 4.640 -0.000 0.000 0.240 313 D C -0.946 175.397 176.300 0.072 0.000 1.137 313 D CA 0.305 54.370 54.000 0.108 0.000 0.677 313 D CB -1.000 39.833 40.800 0.055 0.000 1.049 313 D HN 0.103 nan 8.370 nan 0.000 0.427 314 L N 0.627 121.884 121.223 0.057 0.000 2.397 314 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 314 L C 0.369 177.262 176.870 0.039 0.000 1.148 314 L CA 0.133 54.967 54.840 -0.010 0.000 0.825 314 L CB 0.965 42.972 42.059 -0.086 0.000 1.117 314 L HN 0.135 nan 8.230 nan 0.000 0.456 315 T N 4.000 118.542 114.554 -0.021 0.000 2.834 315 T HA 0.418 4.768 4.350 -0.000 0.000 0.298 315 T C 0.055 174.750 174.700 -0.008 0.000 0.966 315 T CA 0.198 62.260 62.100 -0.064 0.000 1.141 315 T CB 0.248 69.112 68.868 -0.007 0.000 0.905 315 T HN 0.844 nan 8.240 nan 0.000 0.535 316 T N 1.655 116.165 114.554 -0.074 0.000 2.700 316 T HA 0.413 4.763 4.350 -0.000 0.000 0.307 316 T C -1.578 173.105 174.700 -0.029 0.000 1.580 316 T CA -0.599 61.511 62.100 0.018 0.000 0.992 316 T CB 1.015 69.886 68.868 0.004 0.000 1.577 316 T HN 0.262 nan 8.240 nan 0.000 0.496 317 V N 3.181 123.039 119.914 -0.093 0.000 2.350 317 V HA 0.481 4.601 4.120 -0.000 0.000 0.276 317 V C 0.289 176.146 176.094 -0.394 0.000 1.028 317 V CA -0.647 61.489 62.300 -0.274 0.000 0.860 317 V CB 0.831 32.175 31.823 -0.798 0.000 0.990 317 V HN 0.642 nan 8.190 nan 0.000 0.453 318 I N 5.078 125.516 120.570 -0.219 0.000 2.416 318 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 318 I C 0.245 176.265 176.117 -0.162 0.000 1.051 318 I CA 0.177 61.369 61.300 -0.179 0.000 1.375 318 I CB 0.900 38.826 38.000 -0.123 0.000 1.407 318 I HN 0.677 nan 8.210 nan 0.000 0.516 319 Q N 9.669 129.399 119.800 -0.116 0.000 2.330 319 Q HA 0.398 4.738 4.340 -0.000 0.000 0.269 319 Q C -2.408 173.606 176.000 0.024 0.000 1.022 319 Q CA -1.893 53.896 55.803 -0.024 0.000 0.796 319 Q CB 2.310 31.081 28.738 0.055 0.000 1.271 319 Q HN 0.335 nan 8.270 nan 0.000 0.450 320 P HA 0.050 nan 4.420 nan 0.000 0.249 320 P C -0.465 176.887 177.300 0.087 0.000 1.737 320 P CA -0.050 63.077 63.100 0.046 0.000 1.128 320 P CB 0.294 32.016 31.700 0.037 0.000 1.942 321 N N 2.059 120.822 118.700 0.105 0.000 2.244 321 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 321 N C 1.555 177.166 175.510 0.168 0.000 1.016 321 N CA 1.125 54.279 53.050 0.173 0.000 0.866 321 N CB -0.051 38.540 38.487 0.173 0.000 0.980 321 N HN 0.424 nan 8.380 nan 0.000 0.430 322 K N 0.607 121.057 120.400 0.084 0.000 2.097 322 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 322 K C 1.958 178.588 176.600 0.049 0.000 1.050 322 K CA 0.545 56.852 56.287 0.035 0.000 0.938 322 K CB -0.086 32.415 32.500 0.002 0.000 0.718 322 K HN -0.022 nan 8.250 nan 0.000 0.442 323 L N 1.816 123.078 121.223 0.065 0.000 2.093 323 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 323 L C 2.205 179.157 176.870 0.138 0.000 1.085 323 L CA 1.755 56.652 54.840 0.095 0.000 0.755 323 L CB -0.405 41.691 42.059 0.062 0.000 0.904 323 L HN 0.101 nan 8.230 nan 0.000 0.435 324 K N -0.935 119.554 120.400 0.148 0.000 2.097 324 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 324 K C 1.917 178.633 176.600 0.194 0.000 1.049 324 K CA 1.370 57.777 56.287 0.201 0.000 0.933 324 K CB -0.470 32.199 32.500 0.281 0.000 0.717 324 K HN 0.493 nan 8.250 nan 0.000 0.442 325 G N 0.216 109.017 108.800 0.002 0.000 2.403 325 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 325 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 325 G C 1.279 176.006 174.900 -0.289 0.000 1.154 325 G CA 0.281 45.008 45.100 -0.621 0.000 0.784 325 G HN 0.354 nan 8.290 nan 0.000 0.538 326 F N 1.694 121.520 119.950 -0.206 0.000 2.102 326 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 326 F C 2.653 178.398 175.800 -0.091 0.000 1.105 326 F CA 1.670 59.589 58.000 -0.136 0.000 1.239 326 F CB -0.031 38.918 39.000 -0.085 0.000 0.991 326 F HN 0.015 nan 8.300 nan 0.000 0.474 327 K N 0.120 120.525 120.400 0.008 0.000 2.097 327 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 327 K C 2.292 178.819 176.600 -0.121 0.000 1.049 327 K CA 1.033 57.284 56.287 -0.061 0.000 0.933 327 K CB -0.525 32.001 32.500 0.044 0.000 0.717 327 K HN 0.351 nan 8.250 nan 0.000 0.442 328 A N 1.470 124.241 122.820 -0.082 0.000 1.845 328 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 328 A C 2.485 179.992 177.584 -0.128 0.000 1.195 328 A CA 2.038 54.045 52.037 -0.049 0.000 0.616 328 A CB -1.425 17.604 19.000 0.049 0.000 0.832 328 A HN 0.409 nan 8.150 nan 0.000 0.443 329 G N -0.734 107.934 108.800 -0.221 0.000 2.440 329 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 329 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 329 G C 1.443 176.188 174.900 -0.257 0.000 1.154 329 G CA 1.094 46.056 45.100 -0.229 0.000 0.767 329 G HN 0.467 nan 8.290 nan 0.000 0.552 330 E N 0.360 120.324 120.200 -0.393 0.000 2.051 330 E HA -0.101 4.248 4.350 -0.000 0.000 0.192 330 E C 2.835 179.315 176.600 -0.201 0.000 0.991 330 E CA 1.442 57.622 56.400 -0.366 0.000 0.799 330 E CB -0.759 28.629 29.700 -0.520 0.000 0.748 330 E HN 0.342 nan 8.360 nan 0.000 0.449 331 T N 2.082 116.539 114.554 -0.163 0.000 2.720 331 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 331 T C 1.907 176.553 174.700 -0.089 0.000 1.037 331 T CA 1.118 63.155 62.100 -0.106 0.000 1.144 331 T CB -0.326 68.495 68.868 -0.078 0.000 0.864 331 T HN 0.034 nan 8.240 nan 0.000 0.444 332 L N 1.090 122.262 121.223 -0.086 0.000 1.994 332 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 332 L C 2.216 179.048 176.870 -0.064 0.000 1.071 332 L CA 1.624 56.427 54.840 -0.062 0.000 0.745 332 L CB -0.870 41.156 42.059 -0.054 0.000 0.892 332 L HN 0.254 nan 8.230 nan 0.000 0.431 333 L N -0.691 120.482 121.223 -0.084 0.000 2.042 333 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 333 L C 2.616 179.452 176.870 -0.056 0.000 1.076 333 L CA 1.681 56.479 54.840 -0.070 0.000 0.749 333 L CB -0.676 41.330 42.059 -0.088 0.000 0.893 333 L HN 0.292 nan 8.230 nan 0.000 0.432 334 K N -0.512 119.850 120.400 -0.064 0.000 2.147 334 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 334 K C 2.162 178.739 176.600 -0.038 0.000 1.049 334 K CA 1.298 57.559 56.287 -0.044 0.000 0.936 334 K CB -0.087 32.385 32.500 -0.048 0.000 0.722 334 K HN 0.272 nan 8.250 nan 0.000 0.446 335 M N 0.323 119.894 119.600 -0.049 0.000 2.077 335 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 335 M C 2.096 178.381 176.300 -0.025 0.000 1.070 335 M CA 1.617 56.892 55.300 -0.042 0.000 1.125 335 M CB -0.230 32.344 32.600 -0.042 0.000 1.339 335 M HN 0.107 nan 8.290 nan 0.000 0.409 336 I N -0.181 120.374 120.570 -0.024 0.000 2.454 336 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 336 I C 1.323 177.433 176.117 -0.012 0.000 1.156 336 I CA 0.944 62.234 61.300 -0.016 0.000 1.433 336 I CB -0.399 37.590 38.000 -0.019 0.000 1.082 336 I HN 0.241 nan 8.210 nan 0.000 0.432 337 D N 1.160 121.552 120.400 -0.014 0.000 2.370 337 D HA -0.029 4.611 4.640 -0.000 0.000 0.230 337 D C 0.426 176.727 176.300 0.002 0.000 1.143 337 D CA 0.062 54.059 54.000 -0.006 0.000 0.834 337 D CB 0.041 40.836 40.800 -0.008 0.000 0.944 337 D HN -0.083 nan 8.370 nan 0.000 0.504 338 K N 0.259 120.659 120.400 0.001 0.000 3.020 338 K HA -0.193 4.127 4.320 -0.000 0.000 0.266 338 K C 0.011 176.626 176.600 0.024 0.000 1.067 338 K CA 0.606 56.899 56.287 0.011 0.000 0.780 338 K CB -1.406 31.103 32.500 0.014 0.000 1.220 338 K HN 0.441 nan 8.250 nan 0.000 0.483 339 E N -0.229 119.982 120.200 0.019 0.000 2.280 339 E HA 0.199 4.549 4.350 -0.000 0.000 0.264 339 E C -0.231 176.402 176.600 0.055 0.000 1.064 339 E CA -0.695 55.733 56.400 0.046 0.000 0.900 339 E CB 0.572 30.292 29.700 0.032 0.000 1.123 339 E HN 0.136 nan 8.360 nan 0.000 0.418 340 Y N 1.140 121.442 120.300 0.003 0.000 2.319 340 Y HA 0.282 4.832 4.550 -0.000 0.000 0.328 340 Y C -0.317 175.587 175.900 0.006 0.000 1.133 340 Y CA -0.332 57.772 58.100 0.006 0.000 1.265 340 Y CB 0.568 39.033 38.460 0.008 0.000 1.218 340 Y HN 0.157 nan 8.280 nan 0.000 0.508 341 V N 2.388 121.709 119.914 -0.988 0.000 3.007 341 V HA 0.527 4.646 4.120 -0.000 0.000 0.311 341 V C -0.892 174.671 176.094 -0.885 0.000 1.120 341 V CA -1.315 60.598 62.300 -0.645 0.000 0.980 341 V CB 1.870 33.517 31.823 -0.294 0.000 1.033 341 V HN 0.810 nan 8.190 nan 0.000 0.429 342 E N 3.318 123.310 120.200 -0.347 0.000 2.338 342 E HA 0.267 4.616 4.350 -0.000 0.000 0.272 342 E C -1.864 174.683 176.600 -0.088 0.000 1.029 342 E CA -1.383 54.945 56.400 -0.120 0.000 0.872 342 E CB 1.535 31.268 29.700 0.056 0.000 1.015 342 E HN 0.613 nan 8.360 nan 0.000 0.417 343 P HA -0.116 nan 4.420 nan 0.000 0.217 343 P C -0.634 176.714 177.300 0.080 0.000 1.150 343 P CA 1.230 64.338 63.100 0.012 0.000 0.832 343 P CB 0.384 32.102 31.700 0.031 0.000 0.787 344 E N -1.234 119.024 120.200 0.098 0.000 2.292 344 E HA 0.476 4.826 4.350 -0.000 0.000 0.272 344 E C -1.474 175.192 176.600 0.110 0.000 0.881 344 E CA -0.796 55.700 56.400 0.160 0.000 0.754 344 E CB 2.871 32.685 29.700 0.190 0.000 1.201 344 E HN -0.349 nan 8.360 nan 0.000 0.425 345 V N 1.927 121.891 119.914 0.083 0.000 2.638 345 V HA 0.262 4.382 4.120 -0.000 0.000 0.306 345 V C -0.550 175.557 176.094 0.021 0.000 1.052 345 V CA -0.777 61.549 62.300 0.044 0.000 0.885 345 V CB 1.942 33.776 31.823 0.018 0.000 0.999 345 V HN 0.674 nan 8.190 nan 0.000 0.424 346 E N 4.475 124.701 120.200 0.043 0.000 2.109 346 E HA 0.494 4.844 4.350 -0.000 0.000 0.278 346 E C -1.143 175.478 176.600 0.034 0.000 0.954 346 E CA -0.534 55.891 56.400 0.042 0.000 0.779 346 E CB 1.122 30.861 29.700 0.066 0.000 1.093 346 E HN 0.597 nan 8.360 nan 0.000 0.401 347 L N 3.989 125.226 121.223 0.023 0.000 2.349 347 L HA 0.243 4.583 4.340 -0.000 0.000 0.275 347 L C 0.539 177.439 176.870 0.050 0.000 1.115 347 L CA -0.154 54.708 54.840 0.037 0.000 0.820 347 L CB 1.054 43.136 42.059 0.039 0.000 1.135 347 L HN 0.656 nan 8.230 nan 0.000 0.445 348 E N 2.087 122.314 120.200 0.045 0.000 2.313 348 E HA 0.336 4.686 4.350 -0.000 0.000 0.272 348 E C -0.611 176.012 176.600 0.038 0.000 1.038 348 E CA -0.566 55.860 56.400 0.044 0.000 0.863 348 E CB 1.362 31.084 29.700 0.037 0.000 1.060 348 E HN 0.646 nan 8.360 nan 0.000 0.402 349 T N 0.199 114.774 114.554 0.035 0.000 2.926 349 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 349 T C -0.558 174.151 174.700 0.015 0.000 1.054 349 T CA -0.724 61.379 62.100 0.005 0.000 1.015 349 T CB 1.482 70.337 68.868 -0.023 0.000 1.167 349 T HN 0.466 nan 8.240 nan 0.000 0.526 350 S N 0.610 116.312 115.700 0.004 0.000 2.572 350 S HA 0.610 5.079 4.470 -0.000 0.000 0.274 350 S C -1.061 173.594 174.600 0.091 0.000 1.150 350 S CA -0.940 57.291 58.200 0.052 0.000 0.944 350 S CB 1.044 64.265 63.200 0.035 0.000 1.071 350 S HN 0.744 nan 8.310 nan 0.000 0.479 351 F N 3.642 123.578 119.950 -0.025 0.000 2.459 351 F HA 0.344 4.871 4.527 0.000 0.000 0.346 351 F C 0.641 176.469 175.800 0.046 0.000 1.128 351 F CA -0.152 57.841 58.000 -0.012 0.000 1.268 351 F CB 0.538 39.532 39.000 -0.010 0.000 1.161 351 F HN 0.874 nan 8.300 nan 0.000 0.583 352 H N 7.592 126.146 119.070 -0.860 0.000 2.736 352 H HA 0.266 4.822 4.556 -0.000 0.000 0.271 352 H C -2.086 172.668 175.328 -0.958 0.000 1.184 352 H CA -1.971 53.685 56.048 -0.652 0.000 1.378 352 H CB 1.354 30.887 29.762 -0.382 0.000 1.428 352 H HN 0.379 nan 8.280 nan 0.000 0.500 353 P HA -0.229 nan 4.420 nan 0.000 0.220 353 P C 0.899 177.906 177.300 -0.490 0.000 1.155 353 P CA 2.228 64.969 63.100 -0.598 0.000 0.880 353 P CB 0.152 31.679 31.700 -0.289 0.000 0.790 354 G N -1.170 107.228 108.800 -0.669 0.000 2.598 354 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.269 354 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.269 354 G C 0.231 175.019 174.900 -0.187 0.000 1.289 354 G CA 0.404 45.270 45.100 -0.390 0.000 0.926 354 G HN 0.583 nan 8.290 nan 0.000 0.567 355 S N -2.146 113.497 115.700 -0.095 0.000 2.794 355 S HA 0.522 4.992 4.470 -0.000 0.000 0.244 355 S C 0.436 175.017 174.600 -0.032 0.000 1.045 355 S CA 0.861 59.028 58.200 -0.054 0.000 1.114 355 S CB 0.309 63.484 63.200 -0.040 0.000 1.085 355 S HN 2.009 nan 8.310 nan 0.000 0.488 356 T N -2.140 112.396 114.554 -0.029 0.000 3.487 356 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 356 T C 0.720 175.419 174.700 -0.001 0.000 1.004 356 T CA 0.048 62.136 62.100 -0.020 0.000 0.977 356 T CB 0.345 69.190 68.868 -0.038 0.000 1.180 356 T HN 0.240 nan 8.240 nan 0.000 0.490 357 V N 1.539 121.462 119.914 0.015 0.000 2.418 357 V HA 0.634 4.754 4.120 -0.000 0.000 0.208 357 V C 1.379 177.523 176.094 0.083 0.000 1.093 357 V CA 1.477 63.807 62.300 0.050 0.000 1.139 357 V CB 0.170 32.023 31.823 0.049 0.000 0.720 357 V HN 1.249 nan 8.190 nan 0.000 0.483 358 A N 0.000 122.866 122.820 0.077 0.000 2.254 358 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 358 A CA 0.000 52.090 52.037 0.089 0.000 0.836 358 A CB 0.000 19.046 19.000 0.077 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486