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 3o2q_1_A DATA FIRST_RESID 24 DATA SEQUENCE VPRGSHMTTS ERVVDLLNQA ALITNDSKIT VLKQVQELII NKDPTLLDNF DATA SEQUENCE LDEIIAFQAD KSIEVRKFVI GFIEEACKRD IELLLKLIAN LNMLLRDENV DATA SEQUENCE NVVKKAILTM TQLYKVALQW MVKSRVISEL QEACWDMVSA MAGDIILLLD DATA SEQUENCE SDNDGIRTHA IKFVEGLIVT LSPRMADSEI PRRQEHDISL DRIPRDHPYI DATA SEQUENCE QYNVLWEEGK AALEQLLKFM VHPAISSINL TTALGSLANI ARQRPMFMSE DATA SEQUENCE VIQAYETLHA NLPPTLAKSQ VSSVRKNLKL HLLSVLKHPA SLEFQAQITT DATA SEQUENCE LLVDLGTPQA EIARNMP 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.082 176.094 -0.021 0.000 1.182 24 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 24 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 25 P HA 0.258 nan 4.420 nan 0.000 0.265 25 P C 0.722 178.001 177.300 -0.036 0.000 1.193 25 P CA -0.177 62.903 63.100 -0.033 0.000 0.765 25 P CB 0.234 31.917 31.700 -0.028 0.000 0.823 26 R N 0.852 121.314 120.500 -0.064 0.000 3.826 26 R HA -0.231 3.941 4.340 -0.280 0.000 0.295 26 R C 0.944 177.232 176.300 -0.019 0.000 1.200 26 R CA 1.223 57.273 56.100 -0.084 0.000 0.818 26 R CB -2.996 27.258 30.300 -0.076 0.000 1.216 26 R HN 0.618 nan 8.270 nan 0.000 0.513 27 G N 1.048 109.840 108.800 -0.013 0.000 2.462 27 G HA2 -0.314 3.478 3.960 -0.280 0.000 0.220 27 G HA3 -0.314 3.478 3.960 -0.280 0.000 0.220 27 G C 1.405 176.326 174.900 0.036 0.000 1.121 27 G CA 0.961 46.067 45.100 0.010 0.000 0.758 27 G HN 0.689 nan 8.290 nan 0.000 0.559 28 S N -1.114 114.610 115.700 0.040 0.000 2.496 28 S HA 0.038 4.339 4.470 -0.280 0.000 0.224 28 S C 1.697 176.424 174.600 0.212 0.000 0.996 28 S CA 0.503 58.757 58.200 0.090 0.000 0.927 28 S CB -0.525 62.716 63.200 0.069 0.000 0.774 28 S HN 0.630 nan 8.310 nan 0.000 0.524 29 H N 0.131 119.203 119.070 0.003 0.000 2.548 29 H HA 0.340 4.728 4.556 -0.280 0.000 0.265 29 H C 0.228 175.560 175.328 0.006 0.000 0.969 29 H CA -0.103 55.948 56.048 0.005 0.000 1.155 29 H CB 0.140 29.905 29.762 0.004 0.000 1.394 29 H HN 0.414 nan 8.280 nan 0.000 0.570 30 M N 1.138 120.806 119.600 0.113 0.000 2.288 30 M HA 0.106 4.417 4.480 -0.280 0.000 0.334 30 M C 0.661 176.987 176.300 0.043 0.000 1.150 30 M CA -0.382 54.955 55.300 0.062 0.000 1.118 30 M CB 1.360 33.986 32.600 0.044 0.000 1.501 30 M HN 0.035 nan 8.290 nan 0.000 0.462 31 T N -1.865 112.710 114.554 0.036 0.000 2.909 31 T HA 0.205 4.387 4.350 -0.280 0.000 0.289 31 T C 0.910 175.631 174.700 0.036 0.000 1.005 31 T CA -0.750 61.372 62.100 0.037 0.000 1.084 31 T CB 0.966 69.859 68.868 0.042 0.000 0.975 31 T HN 0.703 nan 8.240 nan 0.000 0.509 32 T N 1.775 116.352 114.554 0.037 0.000 2.881 32 T HA -0.116 4.066 4.350 -0.280 0.000 0.270 32 T C 2.138 176.847 174.700 0.015 0.000 1.068 32 T CA 1.535 63.649 62.100 0.023 0.000 1.131 32 T CB -0.401 68.486 68.868 0.032 0.000 0.871 32 T HN 0.749 nan 8.240 nan 0.000 0.479 33 S N 0.555 116.301 115.700 0.076 0.000 2.414 33 S HA -0.057 4.245 4.470 -0.280 0.000 0.227 33 S C 1.958 176.620 174.600 0.103 0.000 1.022 33 S CA 0.789 59.081 58.200 0.154 0.000 0.958 33 S CB -0.159 63.192 63.200 0.252 0.000 0.797 33 S HN 0.549 nan 8.310 nan 0.000 0.493 34 E N 0.525 120.765 120.200 0.066 0.000 2.047 34 E HA -0.134 4.048 4.350 -0.280 0.000 0.191 34 E C 2.316 178.917 176.600 0.001 0.000 0.987 34 E CA 0.976 57.402 56.400 0.044 0.000 0.799 34 E CB -0.182 29.542 29.700 0.040 0.000 0.752 34 E HN 0.238 nan 8.360 nan 0.000 0.449 35 R N 1.056 121.547 120.500 -0.015 0.000 2.103 35 R HA -0.147 4.025 4.340 -0.280 0.000 0.242 35 R C 2.057 178.300 176.300 -0.095 0.000 1.142 35 R CA 1.247 57.322 56.100 -0.041 0.000 0.960 35 R CB -0.802 29.477 30.300 -0.033 0.000 0.858 35 R HN 0.051 nan 8.270 nan 0.000 0.439 36 V N -0.517 119.295 119.914 -0.170 0.000 2.427 36 V HA -0.180 3.772 4.120 -0.280 0.000 0.248 36 V C 2.295 178.213 176.094 -0.293 0.000 1.051 36 V CA 1.627 63.725 62.300 -0.337 0.000 1.048 36 V CB -0.284 31.117 31.823 -0.703 0.000 0.666 36 V HN 0.164 nan 8.190 nan 0.000 0.456 37 V N 0.216 120.033 119.914 -0.161 0.000 2.295 37 V HA -0.270 3.682 4.120 -0.280 0.000 0.246 37 V C 2.407 178.493 176.094 -0.012 0.000 1.049 37 V CA 2.314 64.608 62.300 -0.011 0.000 1.024 37 V CB -0.679 31.209 31.823 0.108 0.000 0.648 37 V HN 0.579 nan 8.190 nan 0.000 0.447 38 D N 0.234 120.623 120.400 -0.019 0.000 2.116 38 D HA -0.189 4.283 4.640 -0.280 0.000 0.193 38 D C 2.013 178.294 176.300 -0.031 0.000 0.998 38 D CA 1.705 55.696 54.000 -0.015 0.000 0.836 38 D CB -0.230 40.560 40.800 -0.016 0.000 0.951 38 D HN 0.388 nan 8.370 nan 0.000 0.449 39 L N -0.294 120.892 121.223 -0.061 0.000 2.093 39 L HA -0.098 4.074 4.340 -0.280 0.000 0.208 39 L C 2.699 179.529 176.870 -0.067 0.000 1.085 39 L CA 0.377 55.172 54.840 -0.075 0.000 0.755 39 L CB -0.293 41.705 42.059 -0.103 0.000 0.904 39 L HN 0.107 nan 8.230 nan 0.000 0.435 40 L N -0.244 120.946 121.223 -0.055 0.000 2.012 40 L HA -0.246 3.926 4.340 -0.280 0.000 0.210 40 L C 2.158 179.066 176.870 0.065 0.000 1.073 40 L CA 1.816 56.666 54.840 0.016 0.000 0.748 40 L CB -0.639 41.450 42.059 0.049 0.000 0.891 40 L HN 0.365 nan 8.230 nan 0.000 0.431 41 N N -0.902 117.823 118.700 0.041 0.000 2.166 41 N HA -0.252 4.320 4.740 -0.280 0.000 0.186 41 N C 1.851 177.379 175.510 0.031 0.000 1.019 41 N CA 0.868 53.944 53.050 0.043 0.000 0.856 41 N CB -0.085 38.421 38.487 0.031 0.000 0.993 41 N HN 0.376 nan 8.380 nan 0.000 0.426 42 Q N 1.146 120.950 119.800 0.006 0.000 2.061 42 Q HA -0.170 4.002 4.340 -0.280 0.000 0.204 42 Q C 2.059 178.055 176.000 -0.006 0.000 0.984 42 Q CA 1.686 57.484 55.803 -0.008 0.000 0.846 42 Q CB -0.126 28.594 28.738 -0.029 0.000 0.902 42 Q HN 0.393 nan 8.270 nan 0.000 0.421 43 A N 0.688 123.499 122.820 -0.016 0.000 1.972 43 A HA -0.106 4.046 4.320 -0.280 0.000 0.219 43 A C 2.266 179.908 177.584 0.097 0.000 1.169 43 A CA 1.629 53.648 52.037 -0.030 0.000 0.635 43 A CB -0.899 18.004 19.000 -0.162 0.000 0.810 43 A HN 0.589 nan 8.150 nan 0.000 0.446 44 A N -0.453 122.461 122.820 0.156 0.000 1.972 44 A HA 0.023 4.175 4.320 -0.280 0.000 0.219 44 A C 2.049 179.677 177.584 0.074 0.000 1.169 44 A CA 1.341 53.468 52.037 0.149 0.000 0.635 44 A CB -0.473 18.583 19.000 0.093 0.000 0.810 44 A HN 0.480 nan 8.150 nan 0.000 0.446 45 L N -0.626 120.623 121.223 0.045 0.000 2.313 45 L HA 0.112 4.284 4.340 -0.280 0.000 0.214 45 L C 0.227 177.106 176.870 0.017 0.000 1.119 45 L CA 0.178 55.031 54.840 0.022 0.000 0.809 45 L CB -0.206 41.860 42.059 0.011 0.000 0.933 45 L HN 0.270 nan 8.230 nan 0.000 0.449 46 I N 0.023 120.603 120.570 0.017 0.000 2.342 46 I HA 0.012 4.014 4.170 -0.280 0.000 0.291 46 I C 1.113 177.239 176.117 0.014 0.000 1.010 46 I CA -0.033 61.269 61.300 0.002 0.000 1.308 46 I CB 1.522 39.508 38.000 -0.023 0.000 1.400 46 I HN 0.029 nan 8.210 nan 0.000 0.488 47 T N 0.839 115.398 114.554 0.008 0.000 3.186 47 T HA 0.244 4.425 4.350 -0.280 0.000 0.257 47 T C 0.047 174.751 174.700 0.007 0.000 1.029 47 T CA -0.521 61.587 62.100 0.013 0.000 0.916 47 T CB -0.738 68.136 68.868 0.010 0.000 1.041 47 T HN 0.697 nan 8.240 nan 0.000 0.562 48 N N -0.712 117.986 118.700 -0.003 0.000 3.102 48 N HA 0.364 4.936 4.740 -0.280 0.000 0.299 48 N C -0.336 175.160 175.510 -0.023 0.000 1.482 48 N CA -0.891 52.154 53.050 -0.009 0.000 0.785 48 N CB 0.280 38.761 38.487 -0.011 0.000 1.680 48 N HN -0.263 nan 8.380 nan 0.000 0.594 49 D N -0.860 119.525 120.400 -0.025 0.000 2.350 49 D HA -0.079 4.393 4.640 -0.280 0.000 0.216 49 D C 1.126 177.384 176.300 -0.070 0.000 0.968 49 D CA 1.049 55.024 54.000 -0.042 0.000 0.894 49 D CB -0.376 40.409 40.800 -0.026 0.000 0.909 49 D HN 0.610 nan 8.370 nan 0.000 0.520 50 S N 0.621 116.284 115.700 -0.062 0.000 2.469 50 S HA -0.205 4.097 4.470 -0.280 0.000 0.238 50 S C 1.715 176.245 174.600 -0.117 0.000 0.998 50 S CA 0.679 58.833 58.200 -0.076 0.000 0.957 50 S CB -0.381 62.786 63.200 -0.055 0.000 0.764 50 S HN 0.469 nan 8.310 nan 0.000 0.514 51 K N 1.607 121.928 120.400 -0.132 0.000 2.280 51 K HA -0.036 4.116 4.320 -0.280 0.000 0.202 51 K C 1.853 178.255 176.600 -0.331 0.000 1.047 51 K CA 1.462 57.631 56.287 -0.197 0.000 0.942 51 K CB -0.642 31.758 32.500 -0.166 0.000 0.739 51 K HN 0.469 nan 8.250 nan 0.000 0.457 52 I N 1.906 122.284 120.570 -0.319 0.000 2.315 52 I HA -0.203 3.799 4.170 -0.280 0.000 0.248 52 I C 1.953 177.832 176.117 -0.397 0.000 1.117 52 I CA 1.309 62.329 61.300 -0.466 0.000 1.404 52 I CB -0.748 37.073 38.000 -0.298 0.000 1.071 52 I HN 0.234 nan 8.210 nan 0.000 0.419 53 T N 0.969 115.384 114.554 -0.231 0.000 2.665 53 T HA -0.161 4.021 4.350 -0.280 0.000 0.268 53 T C 2.036 176.623 174.700 -0.188 0.000 1.035 53 T CA 1.513 63.515 62.100 -0.163 0.000 1.151 53 T CB -0.406 68.398 68.868 -0.107 0.000 0.862 53 T HN 0.134 nan 8.240 nan 0.000 0.438 54 V N 1.242 121.024 119.914 -0.220 0.000 2.343 54 V HA -0.084 3.868 4.120 -0.280 0.000 0.247 54 V C 2.438 178.369 176.094 -0.272 0.000 1.051 54 V CA 1.430 63.605 62.300 -0.207 0.000 1.036 54 V CB -0.620 31.090 31.823 -0.188 0.000 0.654 54 V HN 0.441 nan 8.190 nan 0.000 0.451 55 L N -0.812 120.134 121.223 -0.463 0.000 2.217 55 L HA -0.105 4.067 4.340 -0.280 0.000 0.211 55 L C 2.475 179.132 176.870 -0.356 0.000 1.107 55 L CA 1.233 55.716 54.840 -0.595 0.000 0.783 55 L CB -0.449 40.906 42.059 -1.174 0.000 0.919 55 L HN 0.256 nan 8.230 nan 0.000 0.442 56 K N -0.191 120.028 120.400 -0.303 0.000 2.148 56 K HA -0.169 3.982 4.320 -0.280 0.000 0.204 56 K C 2.162 178.786 176.600 0.041 0.000 1.050 56 K CA 1.097 57.410 56.287 0.044 0.000 0.942 56 K CB 0.014 32.538 32.500 0.041 0.000 0.724 56 K HN 0.314 nan 8.250 nan 0.000 0.446 57 Q N -0.042 119.734 119.800 -0.040 0.000 2.084 57 Q HA -0.134 4.038 4.340 -0.280 0.000 0.202 57 Q C 2.064 178.055 176.000 -0.016 0.000 0.978 57 Q CA 1.338 57.125 55.803 -0.027 0.000 0.844 57 Q CB -0.021 28.684 28.738 -0.055 0.000 0.898 57 Q HN 0.077 nan 8.270 nan 0.000 0.426 58 V N 1.050 120.938 119.914 -0.043 0.000 2.343 58 V HA -0.334 3.618 4.120 -0.280 0.000 0.247 58 V C 2.364 178.496 176.094 0.063 0.000 1.051 58 V CA 2.227 64.499 62.300 -0.046 0.000 1.036 58 V CB -0.646 31.114 31.823 -0.106 0.000 0.654 58 V HN 0.445 nan 8.190 nan 0.000 0.451 59 Q N 0.144 120.051 119.800 0.178 0.000 2.061 59 Q HA -0.321 3.850 4.340 -0.280 0.000 0.204 59 Q C 2.233 178.341 176.000 0.179 0.000 0.984 59 Q CA 2.471 58.465 55.803 0.319 0.000 0.846 59 Q CB -0.229 28.771 28.738 0.437 0.000 0.902 59 Q HN 0.688 nan 8.270 nan 0.000 0.421 60 E N 0.410 120.679 120.200 0.116 0.000 2.085 60 E HA -0.193 3.989 4.350 -0.280 0.000 0.194 60 E C 1.898 178.528 176.600 0.050 0.000 0.994 60 E CA 1.578 58.017 56.400 0.066 0.000 0.801 60 E CB -0.450 29.276 29.700 0.044 0.000 0.743 60 E HN 0.532 nan 8.360 nan 0.000 0.453 61 L N 0.438 121.684 121.223 0.039 0.000 2.017 61 L HA -0.110 4.062 4.340 -0.280 0.000 0.208 61 L C 2.573 179.467 176.870 0.040 0.000 1.073 61 L CA 1.665 56.516 54.840 0.019 0.000 0.745 61 L CB -0.534 41.512 42.059 -0.021 0.000 0.894 61 L HN 0.372 nan 8.230 nan 0.000 0.432 62 I N -3.963 116.650 120.570 0.071 0.000 3.793 62 I HA 0.011 4.013 4.170 -0.280 0.000 0.315 62 I C 1.820 177.998 176.117 0.102 0.000 1.275 62 I CA 0.651 62.018 61.300 0.112 0.000 1.214 62 I CB 0.111 38.217 38.000 0.177 0.000 1.018 62 I HN 0.113 nan 8.210 nan 0.000 0.439 63 I N 0.769 121.383 120.570 0.073 0.000 3.445 63 I HA 0.084 4.086 4.170 -0.280 0.000 0.288 63 I C 1.666 177.786 176.117 0.005 0.000 1.198 63 I CA 0.371 61.680 61.300 0.014 0.000 1.417 63 I CB -0.114 37.865 38.000 -0.035 0.000 1.205 63 I HN 0.226 nan 8.210 nan 0.000 0.448 64 N N 0.442 119.153 118.700 0.018 0.000 2.571 64 N HA 0.034 4.605 4.740 -0.280 0.000 0.195 64 N C 1.708 177.227 175.510 0.014 0.000 1.040 64 N CA 0.525 53.581 53.050 0.010 0.000 0.890 64 N CB 0.213 38.706 38.487 0.010 0.000 1.233 64 N HN 0.073 nan 8.380 nan 0.000 0.435 65 K N 0.391 120.804 120.400 0.021 0.000 2.025 65 K HA -0.063 4.089 4.320 -0.280 0.000 0.207 65 K C -0.354 176.261 176.600 0.025 0.000 1.049 65 K CA 1.058 57.357 56.287 0.020 0.000 0.933 65 K CB 0.118 32.630 32.500 0.019 0.000 0.714 65 K HN 0.025 nan 8.250 nan 0.000 0.438 66 D N -0.705 119.716 120.400 0.035 0.000 2.429 66 D HA 0.168 4.640 4.640 -0.280 0.000 0.255 66 D C -2.334 174.000 176.300 0.056 0.000 1.257 66 D CA -1.889 52.137 54.000 0.044 0.000 0.890 66 D CB 1.372 42.205 40.800 0.054 0.000 1.267 66 D HN -0.122 nan 8.370 nan 0.000 0.521 67 P HA -0.070 nan 4.420 nan 0.000 0.228 67 P C 1.368 178.696 177.300 0.046 0.000 1.151 67 P CA 0.913 64.036 63.100 0.037 0.000 0.770 67 P CB -0.039 31.667 31.700 0.009 0.000 0.786 68 T N -3.357 111.225 114.554 0.047 0.000 3.077 68 T HA -0.050 4.132 4.350 -0.280 0.000 0.269 68 T C 1.365 176.109 174.700 0.072 0.000 1.146 68 T CA 0.834 62.961 62.100 0.046 0.000 1.091 68 T CB -1.060 67.830 68.868 0.036 0.000 0.892 68 T HN 0.107 nan 8.240 nan 0.000 0.533 69 L N -0.563 120.732 121.223 0.120 0.000 2.607 69 L HA 0.324 4.496 4.340 -0.280 0.000 0.228 69 L C 2.111 179.140 176.870 0.265 0.000 1.123 69 L CA -0.260 54.707 54.840 0.212 0.000 0.890 69 L CB -0.292 41.955 42.059 0.314 0.000 1.103 69 L HN 0.189 nan 8.230 nan 0.000 0.468 70 L N 0.593 121.922 121.223 0.178 0.000 1.971 70 L HA -0.282 3.890 4.340 -0.280 0.000 0.215 70 L C 2.143 179.112 176.870 0.164 0.000 1.072 70 L CA 2.028 56.975 54.840 0.179 0.000 0.758 70 L CB -0.662 41.450 42.059 0.087 0.000 0.889 70 L HN 0.268 nan 8.230 nan 0.000 0.433 71 D N -0.842 119.608 120.400 0.084 0.000 2.092 71 D HA -0.229 4.242 4.640 -0.280 0.000 0.193 71 D C 1.965 178.271 176.300 0.009 0.000 0.994 71 D CA 1.271 55.299 54.000 0.046 0.000 0.828 71 D CB -0.236 40.572 40.800 0.013 0.000 0.963 71 D HN 0.427 nan 8.370 nan 0.000 0.450 72 N N -0.012 118.650 118.700 -0.063 0.000 2.112 72 N HA -0.220 4.351 4.740 -0.280 0.000 0.200 72 N C 1.464 176.747 175.510 -0.378 0.000 1.011 72 N CA 1.366 54.248 53.050 -0.281 0.000 0.891 72 N CB -0.251 37.987 38.487 -0.416 0.000 1.060 72 N HN 0.148 nan 8.380 nan 0.000 0.478 73 F N -0.081 119.911 119.950 0.070 0.000 2.721 73 F HA 0.183 4.542 4.527 -0.280 0.000 0.301 73 F C 1.694 177.546 175.800 0.087 0.000 1.096 73 F CA -0.464 57.580 58.000 0.073 0.000 1.308 73 F CB -0.258 38.788 39.000 0.077 0.000 1.086 73 F HN -0.058 nan 8.300 nan 0.000 0.587 74 L N 0.659 122.033 121.223 0.252 0.000 1.991 74 L HA -0.313 3.859 4.340 -0.280 0.000 0.221 74 L C 2.002 178.969 176.870 0.162 0.000 1.079 74 L CA 2.093 57.074 54.840 0.235 0.000 0.778 74 L CB -0.687 41.483 42.059 0.185 0.000 0.893 74 L HN 0.037 nan 8.230 nan 0.000 0.437 75 D N -0.879 119.589 120.400 0.113 0.000 2.149 75 D HA -0.213 4.259 4.640 -0.280 0.000 0.198 75 D C 2.141 178.493 176.300 0.087 0.000 0.990 75 D CA 1.361 55.410 54.000 0.080 0.000 0.839 75 D CB -0.072 40.755 40.800 0.045 0.000 0.948 75 D HN 0.445 nan 8.370 nan 0.000 0.460 76 E N -0.076 120.201 120.200 0.128 0.000 2.153 76 E HA -0.095 4.087 4.350 -0.280 0.000 0.194 76 E C 2.119 178.846 176.600 0.212 0.000 0.988 76 E CA 0.482 56.975 56.400 0.155 0.000 0.811 76 E CB 0.091 29.935 29.700 0.240 0.000 0.746 76 E HN 0.284 nan 8.360 nan 0.000 0.466 77 I N 0.285 120.937 120.570 0.137 0.000 2.339 77 I HA -0.147 3.855 4.170 -0.280 0.000 0.245 77 I C 1.883 178.082 176.117 0.137 0.000 1.096 77 I CA 0.647 61.986 61.300 0.065 0.000 1.408 77 I CB -0.773 36.915 38.000 -0.519 0.000 1.092 77 I HN 0.122 nan 8.210 nan 0.000 0.423 78 I N 1.949 122.566 120.570 0.077 0.000 2.530 78 I HA -0.203 3.799 4.170 -0.280 0.000 0.257 78 I C 2.788 178.961 176.117 0.094 0.000 1.179 78 I CA 1.166 62.528 61.300 0.103 0.000 1.440 78 I CB -1.702 36.360 38.000 0.103 0.000 1.087 78 I HN 0.113 nan 8.210 nan 0.000 0.440 79 A N 0.305 123.159 122.820 0.057 0.000 2.070 79 A HA -0.163 3.989 4.320 -0.280 0.000 0.220 79 A C 1.988 179.508 177.584 -0.107 0.000 1.159 79 A CA 1.096 53.096 52.037 -0.062 0.000 0.656 79 A CB -0.978 17.920 19.000 -0.170 0.000 0.800 79 A HN 0.350 nan 8.150 nan 0.000 0.453 80 F N 0.538 120.498 119.950 0.017 0.000 2.802 80 F HA -0.080 4.279 4.527 -0.280 0.000 0.300 80 F C 2.524 178.350 175.800 0.044 0.000 1.168 80 F CA 1.041 59.059 58.000 0.029 0.000 1.433 80 F CB -0.106 38.919 39.000 0.043 0.000 1.115 80 F HN 0.519 nan 8.300 nan 0.000 0.582 81 Q N 0.648 120.549 119.800 0.168 0.000 2.364 81 Q HA -0.127 4.045 4.340 -0.280 0.000 0.209 81 Q C 1.447 177.493 176.000 0.076 0.000 0.977 81 Q CA 1.437 57.309 55.803 0.116 0.000 0.885 81 Q CB -0.281 28.507 28.738 0.082 0.000 0.941 81 Q HN 0.342 nan 8.270 nan 0.000 0.464 82 A N 0.783 123.632 122.820 0.048 0.000 2.460 82 A HA 0.103 4.255 4.320 -0.280 0.000 0.258 82 A C -0.002 177.598 177.584 0.027 0.000 1.300 82 A CA -0.388 51.662 52.037 0.022 0.000 0.913 82 A CB 0.037 19.032 19.000 -0.009 0.000 1.031 82 A HN 0.391 nan 8.150 nan 0.000 0.512 83 D N 0.202 120.646 120.400 0.073 0.000 2.382 83 D HA 0.066 4.537 4.640 -0.280 0.000 0.240 83 D C 0.358 176.695 176.300 0.062 0.000 1.146 83 D CA -0.045 54.007 54.000 0.087 0.000 0.897 83 D CB 0.827 41.731 40.800 0.173 0.000 1.197 83 D HN -0.027 nan 8.370 nan 0.000 0.432 84 K N 0.725 121.153 120.400 0.047 0.000 2.366 84 K HA -0.032 4.120 4.320 -0.280 0.000 0.198 84 K C 0.785 177.407 176.600 0.038 0.000 1.044 84 K CA 0.084 56.391 56.287 0.034 0.000 0.973 84 K CB -0.238 32.276 32.500 0.023 0.000 0.767 84 K HN 0.201 nan 8.250 nan 0.000 0.475 85 S N 1.208 116.938 115.700 0.050 0.000 2.545 85 S HA 0.139 4.441 4.470 -0.280 0.000 0.275 85 S C 1.396 176.026 174.600 0.050 0.000 1.299 85 S CA -0.645 57.581 58.200 0.044 0.000 1.048 85 S CB 0.448 63.673 63.200 0.041 0.000 0.938 85 S HN -0.076 nan 8.310 nan 0.000 0.496 86 I N 3.982 124.575 120.570 0.039 0.000 2.226 86 I HA -0.049 3.953 4.170 -0.280 0.000 0.245 86 I C 2.376 178.525 176.117 0.054 0.000 1.100 86 I CA 1.308 62.632 61.300 0.039 0.000 1.374 86 I CB -1.322 36.694 38.000 0.027 0.000 1.057 86 I HN 0.682 nan 8.210 nan 0.000 0.413 87 E N 0.345 120.576 120.200 0.052 0.000 2.107 87 E HA -0.078 4.104 4.350 -0.280 0.000 0.191 87 E C 2.515 179.174 176.600 0.099 0.000 0.982 87 E CA 0.758 57.197 56.400 0.064 0.000 0.809 87 E CB -0.474 29.251 29.700 0.040 0.000 0.756 87 E HN 0.285 nan 8.360 nan 0.000 0.459 88 V N 1.627 121.593 119.914 0.087 0.000 2.295 88 V HA -0.251 3.701 4.120 -0.280 0.000 0.246 88 V C 2.383 178.595 176.094 0.197 0.000 1.049 88 V CA 1.820 64.194 62.300 0.123 0.000 1.024 88 V CB -0.457 31.428 31.823 0.104 0.000 0.648 88 V HN 0.200 nan 8.190 nan 0.000 0.447 89 R N 0.064 120.649 120.500 0.141 0.000 2.096 89 R HA -0.148 4.024 4.340 -0.280 0.000 0.235 89 R C 2.411 178.776 176.300 0.108 0.000 1.127 89 R CA 1.326 57.500 56.100 0.123 0.000 0.968 89 R CB -0.346 30.003 30.300 0.081 0.000 0.861 89 R HN 0.495 nan 8.270 nan 0.000 0.440 90 K N 0.151 120.613 120.400 0.102 0.000 2.057 90 K HA -0.166 3.986 4.320 -0.280 0.000 0.207 90 K C 1.859 178.523 176.600 0.107 0.000 1.049 90 K CA 1.482 57.821 56.287 0.086 0.000 0.931 90 K CB -0.262 32.285 32.500 0.079 0.000 0.714 90 K HN 0.100 nan 8.250 nan 0.000 0.440 91 F N 1.198 121.167 119.950 0.031 0.000 2.171 91 F HA -0.209 4.150 4.527 -0.280 0.000 0.300 91 F C 1.738 177.583 175.800 0.074 0.000 1.090 91 F CA 1.050 59.070 58.000 0.033 0.000 1.293 91 F CB -0.216 38.775 39.000 -0.016 0.000 1.013 91 F HN -0.274 nan 8.300 nan 0.000 0.486 92 V N 1.170 121.074 119.914 -0.017 0.000 2.343 92 V HA -0.313 3.639 4.120 -0.280 0.000 0.247 92 V C 2.447 178.499 176.094 -0.070 0.000 1.051 92 V CA 2.152 64.400 62.300 -0.086 0.000 1.036 92 V CB -0.624 31.264 31.823 0.108 0.000 0.654 92 V HN 0.419 nan 8.190 nan 0.000 0.451 93 I N 0.670 121.222 120.570 -0.030 0.000 2.226 93 I HA -0.162 3.840 4.170 -0.280 0.000 0.245 93 I C 2.633 178.717 176.117 -0.056 0.000 1.100 93 I CA 1.692 62.982 61.300 -0.016 0.000 1.374 93 I CB -1.016 36.987 38.000 0.004 0.000 1.057 93 I HN 0.405 nan 8.210 nan 0.000 0.413 94 G N 0.747 109.485 108.800 -0.104 0.000 2.440 94 G HA2 -0.325 3.467 3.960 -0.280 0.000 0.218 94 G HA3 -0.325 3.467 3.960 -0.280 0.000 0.218 94 G C 1.628 176.424 174.900 -0.173 0.000 1.154 94 G CA 0.671 45.699 45.100 -0.120 0.000 0.767 94 G HN 0.371 nan 8.290 nan 0.000 0.552 95 F N 1.221 120.898 119.950 -0.454 0.000 2.146 95 F HA 0.063 4.422 4.527 -0.280 0.000 0.298 95 F C 2.457 178.139 175.800 -0.196 0.000 1.096 95 F CA 1.008 58.769 58.000 -0.399 0.000 1.275 95 F CB -0.128 38.514 39.000 -0.596 0.000 1.008 95 F HN 0.097 nan 8.300 nan 0.000 0.480 96 I N 0.483 121.005 120.570 -0.080 0.000 2.163 96 I HA -0.329 3.673 4.170 -0.280 0.000 0.243 96 I C 2.530 178.539 176.117 -0.181 0.000 1.085 96 I CA 1.946 63.179 61.300 -0.112 0.000 1.347 96 I CB -0.666 37.339 38.000 0.009 0.000 1.044 96 I HN 0.282 nan 8.210 nan 0.000 0.408 97 E N 0.880 121.001 120.200 -0.132 0.000 2.049 97 E HA -0.275 3.907 4.350 -0.280 0.000 0.198 97 E C 2.073 178.575 176.600 -0.163 0.000 1.007 97 E CA 1.601 57.936 56.400 -0.108 0.000 0.809 97 E CB 0.083 29.746 29.700 -0.062 0.000 0.749 97 E HN 0.380 nan 8.360 nan 0.000 0.450 98 E N 0.047 120.112 120.200 -0.226 0.000 2.106 98 E HA -0.155 4.027 4.350 -0.280 0.000 0.192 98 E C 1.932 178.350 176.600 -0.303 0.000 0.984 98 E CA 0.938 57.200 56.400 -0.231 0.000 0.806 98 E CB -0.322 29.253 29.700 -0.209 0.000 0.750 98 E HN 0.379 nan 8.360 nan 0.000 0.458 99 A N 0.893 123.423 122.820 -0.483 0.000 1.902 99 A HA -0.186 3.966 4.320 -0.280 0.000 0.217 99 A C 2.595 180.022 177.584 -0.262 0.000 1.181 99 A CA 1.480 53.245 52.037 -0.453 0.000 0.623 99 A CB -0.885 17.734 19.000 -0.636 0.000 0.818 99 A HN 0.350 nan 8.150 nan 0.000 0.443 100 C N -0.606 118.559 119.300 -0.224 0.000 2.435 100 C HA -0.011 4.281 4.460 -0.280 0.000 0.279 100 C C 2.651 177.538 174.990 -0.171 0.000 1.321 100 C CA 0.979 59.885 59.018 -0.186 0.000 1.752 100 C CB -0.962 26.694 27.740 -0.140 0.000 1.959 100 C HN 0.576 nan 8.230 nan 0.000 0.500 101 K N 0.831 121.145 120.400 -0.143 0.000 2.057 101 K HA -0.173 3.978 4.320 -0.280 0.000 0.207 101 K C 2.236 178.766 176.600 -0.117 0.000 1.049 101 K CA 1.376 57.597 56.287 -0.110 0.000 0.931 101 K CB -0.220 32.229 32.500 -0.085 0.000 0.714 101 K HN 0.310 nan 8.250 nan 0.000 0.440 102 R N 1.441 121.862 120.500 -0.132 0.000 2.073 102 R HA -0.088 4.084 4.340 -0.280 0.000 0.229 102 R C -0.163 176.065 176.300 -0.119 0.000 1.120 102 R CA 1.695 57.728 56.100 -0.111 0.000 0.967 102 R CB 0.073 30.309 30.300 -0.108 0.000 0.862 102 R HN 0.002 nan 8.270 nan 0.000 0.436 103 D N -0.719 119.588 120.400 -0.155 0.000 2.328 103 D HA 0.055 4.527 4.640 -0.280 0.000 0.243 103 D C 0.094 176.226 176.300 -0.281 0.000 1.324 103 D CA -0.388 53.503 54.000 -0.181 0.000 0.966 103 D CB 0.506 41.229 40.800 -0.129 0.000 1.324 103 D HN 0.050 nan 8.370 nan 0.000 0.549 104 I N 2.869 123.197 120.570 -0.404 0.000 2.423 104 I HA -0.163 3.838 4.170 -0.280 0.000 0.254 104 I C 1.621 177.183 176.117 -0.926 0.000 1.151 104 I CA 1.583 62.501 61.300 -0.638 0.000 1.421 104 I CB 0.034 37.574 38.000 -0.767 0.000 1.079 104 I HN 0.420 nan 8.210 nan 0.000 0.431 105 E N 0.183 119.923 120.200 -0.766 0.000 2.333 105 E HA -0.204 3.978 4.350 -0.280 0.000 0.198 105 E C 2.177 178.644 176.600 -0.222 0.000 1.007 105 E CA 1.034 57.142 56.400 -0.487 0.000 0.845 105 E CB -0.381 29.235 29.700 -0.141 0.000 0.766 105 E HN 0.539 nan 8.360 nan 0.000 0.507 106 L N 0.474 121.572 121.223 -0.209 0.000 2.265 106 L HA -0.166 4.006 4.340 -0.280 0.000 0.215 106 L C 2.400 179.230 176.870 -0.066 0.000 1.117 106 L CA 0.140 54.920 54.840 -0.100 0.000 0.782 106 L CB -0.395 41.610 42.059 -0.090 0.000 0.914 106 L HN 0.123 nan 8.230 nan 0.000 0.441 107 L N 0.115 121.267 121.223 -0.119 0.000 2.129 107 L HA -0.237 3.935 4.340 -0.280 0.000 0.212 107 L C 2.363 179.287 176.870 0.090 0.000 1.087 107 L CA 1.693 56.529 54.840 -0.006 0.000 0.757 107 L CB -0.505 41.563 42.059 0.014 0.000 0.896 107 L HN 0.168 nan 8.230 nan 0.000 0.434 108 L N -0.101 121.200 121.223 0.129 0.000 2.051 108 L HA -0.276 3.895 4.340 -0.280 0.000 0.214 108 L C 2.211 179.135 176.870 0.090 0.000 1.076 108 L CA 2.191 57.122 54.840 0.151 0.000 0.758 108 L CB -0.806 41.352 42.059 0.165 0.000 0.890 108 L HN 0.447 nan 8.230 nan 0.000 0.433 109 K N -0.611 119.826 120.400 0.062 0.000 2.373 109 K HA 0.141 4.293 4.320 -0.280 0.000 0.202 109 K C 1.180 177.810 176.600 0.051 0.000 1.025 109 K CA 0.223 56.542 56.287 0.053 0.000 1.115 109 K CB 0.597 33.125 32.500 0.047 0.000 0.858 109 K HN 0.345 nan 8.250 nan 0.000 0.525 110 L N 0.131 121.383 121.223 0.048 0.000 2.840 110 L HA 0.171 4.343 4.340 -0.280 0.000 0.249 110 L C 1.752 178.649 176.870 0.044 0.000 1.119 110 L CA -0.208 54.660 54.840 0.047 0.000 0.930 110 L CB 0.077 42.159 42.059 0.038 0.000 1.295 110 L HN -0.002 nan 8.230 nan 0.000 0.534 111 I N 1.401 122.003 120.570 0.052 0.000 2.335 111 I HA -0.247 3.755 4.170 -0.280 0.000 0.251 111 I C 2.489 178.626 176.117 0.034 0.000 1.129 111 I CA 1.697 63.027 61.300 0.051 0.000 1.402 111 I CB -0.235 37.808 38.000 0.072 0.000 1.069 111 I HN 0.180 nan 8.210 nan 0.000 0.424 112 A N 0.280 123.120 122.820 0.035 0.000 1.873 112 A HA -0.200 3.952 4.320 -0.280 0.000 0.215 112 A C 2.133 179.730 177.584 0.022 0.000 1.186 112 A CA 1.851 53.902 52.037 0.025 0.000 0.616 112 A CB -0.867 18.149 19.000 0.026 0.000 0.823 112 A HN 0.576 nan 8.150 nan 0.000 0.442 113 N N 0.026 118.745 118.700 0.031 0.000 2.166 113 N HA -0.115 4.457 4.740 -0.280 0.000 0.186 113 N C 1.757 177.283 175.510 0.026 0.000 1.019 113 N CA 1.274 54.344 53.050 0.033 0.000 0.856 113 N CB -0.291 38.225 38.487 0.049 0.000 0.993 113 N HN 0.444 nan 8.380 nan 0.000 0.426 114 L N 1.360 122.597 121.223 0.024 0.000 2.072 114 L HA -0.092 4.080 4.340 -0.280 0.000 0.205 114 L C 2.136 179.005 176.870 -0.001 0.000 1.079 114 L CA 1.099 55.948 54.840 0.015 0.000 0.752 114 L CB -0.358 41.712 42.059 0.018 0.000 0.906 114 L HN 0.135 nan 8.230 nan 0.000 0.436 115 N N 0.631 119.329 118.700 -0.004 0.000 2.244 115 N HA -0.209 4.363 4.740 -0.280 0.000 0.183 115 N C 1.901 177.400 175.510 -0.018 0.000 1.016 115 N CA 1.795 54.833 53.050 -0.020 0.000 0.866 115 N CB -0.040 38.434 38.487 -0.021 0.000 0.980 115 N HN 0.439 nan 8.380 nan 0.000 0.430 116 M N -0.691 118.906 119.600 -0.006 0.000 2.254 116 M HA 0.055 4.367 4.480 -0.280 0.000 0.265 116 M C 1.798 178.094 176.300 -0.005 0.000 1.066 116 M CA 1.381 56.678 55.300 -0.005 0.000 1.123 116 M CB -0.739 31.862 32.600 0.002 0.000 1.388 116 M HN -0.064 nan 8.290 nan 0.000 0.425 117 L N 0.071 121.294 121.223 -0.000 0.000 2.131 117 L HA -0.112 4.060 4.340 -0.280 0.000 0.210 117 L C 2.448 179.308 176.870 -0.017 0.000 1.092 117 L CA 0.592 55.432 54.840 -0.001 0.000 0.759 117 L CB -0.847 41.218 42.059 0.011 0.000 0.903 117 L HN 0.421 nan 8.230 nan 0.000 0.435 118 L N -0.149 121.056 121.223 -0.029 0.000 2.261 118 L HA -0.173 3.998 4.340 -0.280 0.000 0.216 118 L C 1.991 178.833 176.870 -0.048 0.000 1.114 118 L CA 1.714 56.524 54.840 -0.050 0.000 0.777 118 L CB -0.359 41.657 42.059 -0.071 0.000 0.910 118 L HN 0.096 nan 8.230 nan 0.000 0.440 119 R N -0.734 119.745 120.500 -0.034 0.000 2.546 119 R HA 0.151 4.323 4.340 -0.280 0.000 0.320 119 R C -0.064 176.223 176.300 -0.022 0.000 1.021 119 R CA -0.221 55.860 56.100 -0.031 0.000 1.088 119 R CB -0.026 30.258 30.300 -0.028 0.000 1.278 119 R HN 0.316 nan 8.270 nan 0.000 0.557 120 D N 1.179 121.568 120.400 -0.019 0.000 2.419 120 D HA -0.113 4.359 4.640 -0.280 0.000 0.236 120 D C 1.238 177.530 176.300 -0.014 0.000 1.165 120 D CA 0.385 54.379 54.000 -0.011 0.000 0.882 120 D CB 0.924 41.720 40.800 -0.007 0.000 1.201 120 D HN 0.308 nan 8.370 nan 0.000 0.443 121 E N 2.038 122.233 120.200 -0.009 0.000 2.274 121 E HA -0.214 3.968 4.350 -0.280 0.000 0.194 121 E C 0.180 176.774 176.600 -0.011 0.000 0.996 121 E CA 0.275 56.670 56.400 -0.009 0.000 0.840 121 E CB -0.029 29.668 29.700 -0.004 0.000 0.772 121 E HN 0.288 nan 8.360 nan 0.000 0.491 122 N N 1.381 120.075 118.700 -0.010 0.000 2.426 122 N HA 0.020 4.592 4.740 -0.280 0.000 0.275 122 N C 1.228 176.723 175.510 -0.025 0.000 1.019 122 N CA 0.100 53.143 53.050 -0.012 0.000 0.941 122 N CB 2.176 40.661 38.487 -0.003 0.000 1.123 122 N HN 0.068 nan 8.380 nan 0.000 0.486 123 V N 1.950 121.846 119.914 -0.031 0.000 2.490 123 V HA -0.140 3.812 4.120 -0.280 0.000 0.250 123 V C 1.702 177.748 176.094 -0.080 0.000 1.061 123 V CA 1.221 63.488 62.300 -0.054 0.000 1.064 123 V CB -0.502 31.292 31.823 -0.049 0.000 0.670 123 V HN 0.589 nan 8.190 nan 0.000 0.461 124 N N 1.004 119.672 118.700 -0.055 0.000 2.188 124 N HA -0.072 4.500 4.740 -0.280 0.000 0.184 124 N C 1.857 177.339 175.510 -0.047 0.000 1.018 124 N CA 1.764 54.782 53.050 -0.054 0.000 0.858 124 N CB -0.257 38.220 38.487 -0.017 0.000 0.989 124 N HN 0.523 nan 8.380 nan 0.000 0.426 125 V N 1.094 120.991 119.914 -0.029 0.000 2.323 125 V HA -0.136 3.816 4.120 -0.280 0.000 0.244 125 V C 2.536 178.608 176.094 -0.036 0.000 1.041 125 V CA 0.979 63.269 62.300 -0.016 0.000 1.025 125 V CB -0.506 31.317 31.823 0.000 0.000 0.656 125 V HN 0.014 nan 8.190 nan 0.000 0.451 126 V N 0.148 120.029 119.914 -0.055 0.000 2.282 126 V HA -0.336 3.616 4.120 -0.280 0.000 0.249 126 V C 2.443 178.471 176.094 -0.110 0.000 1.057 126 V CA 2.275 64.530 62.300 -0.075 0.000 1.032 126 V CB -0.820 30.956 31.823 -0.078 0.000 0.645 126 V HN 0.548 nan 8.190 nan 0.000 0.447 127 K N 0.085 120.374 120.400 -0.184 0.000 2.097 127 K HA -0.233 3.919 4.320 -0.280 0.000 0.206 127 K C 2.210 178.750 176.600 -0.100 0.000 1.049 127 K CA 1.549 57.632 56.287 -0.339 0.000 0.933 127 K CB -0.200 31.814 32.500 -0.810 0.000 0.717 127 K HN 0.316 nan 8.250 nan 0.000 0.442 128 K N 1.517 121.889 120.400 -0.046 0.000 2.057 128 K HA -0.070 4.082 4.320 -0.280 0.000 0.206 128 K C 1.915 178.531 176.600 0.025 0.000 1.050 128 K CA 1.446 57.746 56.287 0.023 0.000 0.935 128 K CB -0.325 32.187 32.500 0.020 0.000 0.715 128 K HN 0.087 nan 8.250 nan 0.000 0.439 129 A N 0.865 123.683 122.820 -0.003 0.000 1.940 129 A HA -0.109 4.043 4.320 -0.280 0.000 0.219 129 A C 2.207 179.787 177.584 -0.006 0.000 1.176 129 A CA 1.747 53.780 52.037 -0.007 0.000 0.631 129 A CB -0.722 18.261 19.000 -0.028 0.000 0.814 129 A HN 0.386 nan 8.150 nan 0.000 0.446 130 I N -0.424 120.139 120.570 -0.011 0.000 2.226 130 I HA -0.246 3.756 4.170 -0.280 0.000 0.245 130 I C 2.266 178.452 176.117 0.115 0.000 1.100 130 I CA 1.055 62.354 61.300 -0.000 0.000 1.374 130 I CB -0.349 37.663 38.000 0.021 0.000 1.057 130 I HN 0.286 nan 8.210 nan 0.000 0.413 131 L N -0.094 121.214 121.223 0.141 0.000 2.141 131 L HA -0.156 4.015 4.340 -0.280 0.000 0.209 131 L C 2.571 179.515 176.870 0.123 0.000 1.094 131 L CA 1.267 56.196 54.840 0.149 0.000 0.763 131 L CB -0.826 41.319 42.059 0.144 0.000 0.908 131 L HN 0.248 nan 8.230 nan 0.000 0.437 132 T N -0.505 114.104 114.554 0.093 0.000 2.777 132 T HA -0.110 4.072 4.350 -0.280 0.000 0.266 132 T C 1.993 176.763 174.700 0.117 0.000 1.040 132 T CA 1.027 63.173 62.100 0.077 0.000 1.141 132 T CB -0.016 68.876 68.868 0.039 0.000 0.868 132 T HN 0.112 nan 8.240 nan 0.000 0.444 133 M N 1.221 120.903 119.600 0.136 0.000 2.229 133 M HA -0.033 4.279 4.480 -0.280 0.000 0.264 133 M C 2.435 179.000 176.300 0.441 0.000 1.063 133 M CA 1.278 56.716 55.300 0.230 0.000 1.114 133 M CB -1.707 30.936 32.600 0.072 0.000 1.387 133 M HN 0.213 nan 8.290 nan 0.000 0.420 134 T N 0.655 115.461 114.554 0.421 0.000 2.803 134 T HA -0.143 4.039 4.350 -0.280 0.000 0.269 134 T C 1.879 176.680 174.700 0.168 0.000 1.052 134 T CA 1.050 63.326 62.100 0.294 0.000 1.136 134 T CB -0.040 68.948 68.868 0.199 0.000 0.864 134 T HN 0.372 nan 8.240 nan 0.000 0.467 135 Q N 0.321 120.214 119.800 0.155 0.000 2.212 135 Q HA 0.213 4.385 4.340 -0.280 0.000 0.199 135 Q C 2.306 178.389 176.000 0.137 0.000 0.950 135 Q CA 0.761 56.632 55.803 0.114 0.000 0.863 135 Q CB -0.205 28.577 28.738 0.073 0.000 0.944 135 Q HN 0.475 nan 8.270 nan 0.000 0.465 136 L N -0.848 120.480 121.223 0.175 0.000 2.416 136 L HA 0.000 4.172 4.340 -0.280 0.000 0.216 136 L C 2.211 179.223 176.870 0.238 0.000 1.098 136 L CA 0.218 55.155 54.840 0.162 0.000 0.840 136 L CB -0.294 41.840 42.059 0.126 0.000 0.981 136 L HN 0.117 nan 8.230 nan 0.000 0.462 137 Y N 2.243 122.665 120.300 0.202 0.000 2.165 137 Y HA -0.324 4.058 4.550 -0.279 0.000 0.286 137 Y C 2.617 178.669 175.900 0.253 0.000 1.155 137 Y CA 2.150 60.401 58.100 0.251 0.000 1.164 137 Y CB -0.005 38.610 38.460 0.259 0.000 0.978 137 Y HN 0.137 nan 8.280 nan 0.000 0.513 138 K N -0.952 119.643 120.400 0.324 0.000 2.217 138 K HA -0.051 4.100 4.320 -0.280 0.000 0.202 138 K C 1.673 178.338 176.600 0.108 0.000 1.051 138 K CA 1.535 57.943 56.287 0.202 0.000 0.952 138 K CB -0.677 31.943 32.500 0.199 0.000 0.736 138 K HN 0.271 nan 8.250 nan 0.000 0.453 139 V N 1.932 121.913 119.914 0.113 0.000 2.358 139 V HA -0.186 3.765 4.120 -0.280 0.000 0.246 139 V C 2.698 178.868 176.094 0.126 0.000 1.047 139 V CA 1.903 64.255 62.300 0.086 0.000 1.035 139 V CB -0.609 31.242 31.823 0.047 0.000 0.658 139 V HN 0.526 nan 8.190 nan 0.000 0.452 140 A N 0.002 122.928 122.820 0.176 0.000 1.930 140 A HA -0.159 3.993 4.320 -0.280 0.000 0.217 140 A C 2.152 179.853 177.584 0.196 0.000 1.175 140 A CA 1.903 54.146 52.037 0.343 0.000 0.627 140 A CB -0.524 18.737 19.000 0.435 0.000 0.815 140 A HN 0.453 nan 8.150 nan 0.000 0.443 141 L N -0.049 121.168 121.223 -0.009 0.000 2.046 141 L HA -0.191 3.981 4.340 -0.280 0.000 0.208 141 L C 2.514 179.261 176.870 -0.206 0.000 1.077 141 L CA 2.738 57.373 54.840 -0.342 0.000 0.747 141 L CB -0.786 41.109 42.059 -0.273 0.000 0.896 141 L HN 0.601 nan 8.230 nan 0.000 0.432 142 Q N -1.485 118.295 119.800 -0.033 0.000 2.050 142 Q HA -0.295 3.877 4.340 -0.280 0.000 0.202 142 Q C 2.081 178.129 176.000 0.080 0.000 0.980 142 Q CA 2.321 58.130 55.803 0.010 0.000 0.840 142 Q CB -0.675 28.095 28.738 0.054 0.000 0.898 142 Q HN 0.628 nan 8.270 nan 0.000 0.424 143 W N 0.742 121.990 121.300 -0.086 0.000 2.304 143 W HA -0.272 4.219 4.660 -0.281 0.000 0.315 143 W C 1.718 178.175 176.519 -0.103 0.000 1.233 143 W CA 1.875 59.179 57.345 -0.068 0.000 1.261 143 W CB -0.471 28.965 29.460 -0.040 0.000 1.150 143 W HN 0.269 nan 8.180 nan 0.000 0.494 144 M N -0.364 119.083 119.600 -0.256 0.000 2.117 144 M HA -0.150 4.161 4.480 -0.280 0.000 0.262 144 M C 1.951 178.053 176.300 -0.331 0.000 1.065 144 M CA 1.425 56.430 55.300 -0.492 0.000 1.114 144 M CB -1.843 30.314 32.600 -0.738 0.000 1.361 144 M HN -0.084 nan 8.290 nan 0.000 0.408 145 V N 0.075 119.796 119.914 -0.321 0.000 2.548 145 V HA -0.183 3.769 4.120 -0.280 0.000 0.249 145 V C 2.335 178.413 176.094 -0.027 0.000 1.055 145 V CA 1.267 63.377 62.300 -0.317 0.000 1.065 145 V CB -0.576 31.093 31.823 -0.258 0.000 0.681 145 V HN 0.307 nan 8.190 nan 0.000 0.462 146 K N 0.240 120.643 120.400 0.005 0.000 2.305 146 K HA 0.153 4.305 4.320 -0.280 0.000 0.199 146 K C 1.053 177.693 176.600 0.067 0.000 1.047 146 K CA 0.169 56.493 56.287 0.062 0.000 0.976 146 K CB -0.287 32.265 32.500 0.086 0.000 0.765 146 K HN 0.408 nan 8.250 nan 0.000 0.474 147 S N 2.094 117.810 115.700 0.026 0.000 2.533 147 S HA 0.039 4.341 4.470 -0.280 0.000 0.282 147 S C 1.097 175.698 174.600 0.002 0.000 1.304 147 S CA -0.318 57.874 58.200 -0.014 0.000 1.063 147 S CB 1.007 64.111 63.200 -0.159 0.000 0.881 147 S HN 0.176 nan 8.310 nan 0.000 0.493 148 R N 2.566 123.055 120.500 -0.019 0.000 2.066 148 R HA 0.263 4.435 4.340 -0.280 0.000 0.224 148 R C 0.635 176.890 176.300 -0.074 0.000 1.122 148 R CA 0.407 56.480 56.100 -0.046 0.000 0.974 148 R CB -0.613 29.672 30.300 -0.025 0.000 0.871 148 R HN 0.419 nan 8.270 nan 0.000 0.435 149 V N 1.086 120.961 119.914 -0.065 0.000 2.823 149 V HA 0.592 4.544 4.120 -0.280 0.000 0.312 149 V C -1.405 174.624 176.094 -0.109 0.000 1.072 149 V CA -1.181 61.071 62.300 -0.081 0.000 0.937 149 V CB 2.112 33.900 31.823 -0.058 0.000 1.013 149 V HN 0.229 nan 8.190 nan 0.000 0.430 150 I N 5.548 126.033 120.570 -0.142 0.000 2.478 150 I HA 0.409 4.411 4.170 -0.280 0.000 0.287 150 I C 0.346 176.351 176.117 -0.187 0.000 1.042 150 I CA -0.479 60.693 61.300 -0.213 0.000 1.067 150 I CB 2.247 40.059 38.000 -0.312 0.000 1.233 150 I HN 0.756 nan 8.210 nan 0.000 0.431 151 S N 3.374 118.984 115.700 -0.150 0.000 2.589 151 S HA 0.162 4.463 4.470 -0.280 0.000 0.265 151 S C 0.849 175.371 174.600 -0.130 0.000 1.342 151 S CA -0.489 57.648 58.200 -0.105 0.000 1.005 151 S CB 1.353 64.522 63.200 -0.052 0.000 0.909 151 S HN 0.613 nan 8.310 nan 0.000 0.555 152 E N -0.072 120.077 120.200 -0.085 0.000 2.110 152 E HA -0.083 4.099 4.350 -0.280 0.000 0.193 152 E C 1.704 178.271 176.600 -0.055 0.000 0.988 152 E CA 0.643 56.998 56.400 -0.074 0.000 0.804 152 E CB -0.310 29.368 29.700 -0.036 0.000 0.745 152 E HN 0.539 nan 8.360 nan 0.000 0.458 153 L N 0.843 122.047 121.223 -0.031 0.000 2.046 153 L HA -0.186 3.986 4.340 -0.280 0.000 0.208 153 L C 2.265 179.138 176.870 0.005 0.000 1.077 153 L CA 1.885 56.728 54.840 0.005 0.000 0.747 153 L CB -0.640 41.435 42.059 0.028 0.000 0.896 153 L HN 0.151 nan 8.230 nan 0.000 0.432 154 Q N -0.739 119.029 119.800 -0.053 0.000 2.124 154 Q HA -0.224 3.948 4.340 -0.280 0.000 0.202 154 Q C 1.984 177.880 176.000 -0.173 0.000 0.977 154 Q CA 1.847 57.561 55.803 -0.149 0.000 0.850 154 Q CB -0.013 28.535 28.738 -0.317 0.000 0.901 154 Q HN 0.624 nan 8.270 nan 0.000 0.429 155 E N -0.023 120.045 120.200 -0.221 0.000 2.077 155 E HA -0.203 3.978 4.350 -0.280 0.000 0.193 155 E C 1.898 178.519 176.600 0.034 0.000 0.989 155 E CA 1.013 57.278 56.400 -0.225 0.000 0.800 155 E CB -0.153 29.339 29.700 -0.347 0.000 0.746 155 E HN 0.464 nan 8.360 nan 0.000 0.452 156 A N 0.778 123.612 122.820 0.022 0.000 1.969 156 A HA -0.176 3.976 4.320 -0.280 0.000 0.218 156 A C 2.348 179.983 177.584 0.085 0.000 1.169 156 A CA 1.088 53.160 52.037 0.058 0.000 0.635 156 A CB -0.916 18.107 19.000 0.038 0.000 0.810 156 A HN 0.454 nan 8.150 nan 0.000 0.445 157 C N -1.205 118.161 119.300 0.109 0.000 2.453 157 C HA -0.115 4.176 4.460 -0.280 0.000 0.277 157 C C 2.457 177.573 174.990 0.210 0.000 1.262 157 C CA 1.135 60.252 59.018 0.165 0.000 1.718 157 C CB -1.338 26.550 27.740 0.246 0.000 2.031 157 C HN 0.769 nan 8.230 nan 0.000 0.480 158 W N 1.441 122.760 121.300 0.032 0.000 2.338 158 W HA -0.121 4.371 4.660 -0.281 0.000 0.304 158 W C 1.829 178.402 176.519 0.091 0.000 1.212 158 W CA 1.735 59.114 57.345 0.057 0.000 1.264 158 W CB -0.466 29.031 29.460 0.062 0.000 1.142 158 W HN 0.395 nan 8.180 nan 0.000 0.512 159 D N 0.547 120.965 120.400 0.031 0.000 2.149 159 D HA -0.234 4.238 4.640 -0.280 0.000 0.198 159 D C 1.960 178.181 176.300 -0.131 0.000 0.990 159 D CA 1.737 55.687 54.000 -0.084 0.000 0.839 159 D CB -0.529 40.293 40.800 0.037 0.000 0.948 159 D HN 0.180 nan 8.370 nan 0.000 0.460 160 M N 0.054 119.616 119.600 -0.064 0.000 2.099 160 M HA -0.108 4.204 4.480 -0.280 0.000 0.262 160 M C 2.165 178.414 176.300 -0.084 0.000 1.067 160 M CA 0.847 56.119 55.300 -0.047 0.000 1.124 160 M CB -0.384 32.223 32.600 0.012 0.000 1.353 160 M HN -0.168 nan 8.290 nan 0.000 0.410 161 V N -1.176 118.676 119.914 -0.104 0.000 2.255 161 V HA -0.309 3.642 4.120 -0.280 0.000 0.247 161 V C 2.465 178.436 176.094 -0.205 0.000 1.051 161 V CA 2.212 64.444 62.300 -0.113 0.000 1.018 161 V CB -1.150 30.609 31.823 -0.107 0.000 0.641 161 V HN 0.597 nan 8.190 nan 0.000 0.445 162 S N -0.485 114.914 115.700 -0.501 0.000 2.368 162 S HA -0.177 4.124 4.470 -0.280 0.000 0.225 162 S C 2.058 176.554 174.600 -0.174 0.000 1.030 162 S CA 1.632 59.579 58.200 -0.422 0.000 0.999 162 S CB -0.335 62.433 63.200 -0.720 0.000 0.844 162 S HN 0.627 nan 8.310 nan 0.000 0.459 163 A N 0.940 123.667 122.820 -0.156 0.000 2.014 163 A HA 0.095 4.247 4.320 -0.280 0.000 0.218 163 A C 2.170 179.699 177.584 -0.093 0.000 1.163 163 A CA 1.373 53.352 52.037 -0.098 0.000 0.652 163 A CB -0.590 18.364 19.000 -0.077 0.000 0.808 163 A HN 0.662 nan 8.150 nan 0.000 0.449 164 M N -0.349 119.194 119.600 -0.094 0.000 2.159 164 M HA -0.119 4.193 4.480 -0.280 0.000 0.263 164 M C 2.267 178.462 176.300 -0.175 0.000 1.063 164 M CA 1.517 56.749 55.300 -0.113 0.000 1.110 164 M CB -0.225 32.323 32.600 -0.086 0.000 1.374 164 M HN 0.440 nan 8.290 nan 0.000 0.411 165 A N 0.176 122.934 122.820 -0.103 0.000 1.883 165 A HA -0.104 4.048 4.320 -0.280 0.000 0.217 165 A C 2.281 179.807 177.584 -0.095 0.000 1.186 165 A CA 1.955 53.944 52.037 -0.081 0.000 0.624 165 A CB -1.794 17.272 19.000 0.109 0.000 0.822 165 A HN 0.621 nan 8.150 nan 0.000 0.444 166 G N -0.403 108.354 108.800 -0.073 0.000 2.442 166 G HA2 -0.271 3.520 3.960 -0.280 0.000 0.219 166 G HA3 -0.271 3.520 3.960 -0.280 0.000 0.219 166 G C 1.146 175.987 174.900 -0.099 0.000 1.141 166 G CA 1.311 46.368 45.100 -0.072 0.000 0.763 166 G HN 0.465 nan 8.290 nan 0.000 0.554 167 D N 0.510 120.836 120.400 -0.123 0.000 2.144 167 D HA -0.056 4.416 4.640 -0.280 0.000 0.199 167 D C 2.546 178.746 176.300 -0.167 0.000 0.984 167 D CA 0.467 54.390 54.000 -0.128 0.000 0.834 167 D CB -0.148 40.578 40.800 -0.124 0.000 0.955 167 D HN 0.394 nan 8.370 nan 0.000 0.465 168 I N 0.479 120.890 120.570 -0.266 0.000 2.252 168 I HA -0.198 3.804 4.170 -0.280 0.000 0.245 168 I C 2.322 178.330 176.117 -0.182 0.000 1.102 168 I CA 0.563 61.667 61.300 -0.327 0.000 1.385 168 I CB -0.118 37.439 38.000 -0.738 0.000 1.064 168 I HN -0.059 nan 8.210 nan 0.000 0.414 169 I N 0.621 121.121 120.570 -0.117 0.000 2.194 169 I HA -0.329 3.673 4.170 -0.280 0.000 0.246 169 I C 2.398 178.456 176.117 -0.099 0.000 1.093 169 I CA 1.626 62.884 61.300 -0.071 0.000 1.355 169 I CB -0.317 37.655 38.000 -0.048 0.000 1.046 169 I HN 0.215 nan 8.210 nan 0.000 0.413 170 L N -0.002 121.165 121.223 -0.094 0.000 2.201 170 L HA -0.180 3.992 4.340 -0.280 0.000 0.212 170 L C 2.290 179.112 176.870 -0.081 0.000 1.105 170 L CA 0.857 55.648 54.840 -0.081 0.000 0.775 170 L CB -0.388 41.630 42.059 -0.070 0.000 0.913 170 L HN 0.296 nan 8.230 nan 0.000 0.440 171 L N -0.424 120.743 121.223 -0.094 0.000 2.549 171 L HA -0.196 3.975 4.340 -0.280 0.000 0.230 171 L C 2.286 179.105 176.870 -0.084 0.000 1.162 171 L CA 0.511 55.302 54.840 -0.081 0.000 0.834 171 L CB -0.413 41.592 42.059 -0.090 0.000 0.947 171 L HN 0.342 nan 8.230 nan 0.000 0.452 172 L N -0.305 120.837 121.223 -0.136 0.000 2.127 172 L HA -0.226 3.946 4.340 -0.280 0.000 0.211 172 L C 1.197 178.054 176.870 -0.021 0.000 1.089 172 L CA 1.082 55.794 54.840 -0.213 0.000 0.757 172 L CB -0.422 41.428 42.059 -0.349 0.000 0.899 172 L HN 0.360 nan 8.230 nan 0.000 0.434 173 D N -0.673 119.712 120.400 -0.025 0.000 2.358 173 D HA 0.030 4.502 4.640 -0.280 0.000 0.224 173 D C 0.941 177.247 176.300 0.009 0.000 1.123 173 D CA 0.134 54.129 54.000 -0.007 0.000 0.833 173 D CB 0.241 41.019 40.800 -0.036 0.000 0.946 173 D HN 0.065 nan 8.370 nan 0.000 0.505 174 S N 1.470 117.179 115.700 0.014 0.000 2.576 174 S HA -0.042 4.260 4.470 -0.280 0.000 0.272 174 S C 1.004 175.631 174.600 0.045 0.000 1.352 174 S CA -0.303 57.907 58.200 0.017 0.000 1.021 174 S CB 1.048 64.252 63.200 0.007 0.000 0.887 174 S HN 0.161 nan 8.310 nan 0.000 0.542 175 D N 1.620 122.040 120.400 0.033 0.000 2.339 175 D HA 0.009 4.481 4.640 -0.280 0.000 0.217 175 D C 0.151 176.477 176.300 0.044 0.000 1.050 175 D CA 0.037 54.063 54.000 0.043 0.000 0.856 175 D CB -0.455 40.363 40.800 0.029 0.000 0.922 175 D HN 0.379 nan 8.370 nan 0.000 0.518 176 N N 0.894 119.617 118.700 0.040 0.000 2.424 176 N HA 0.045 4.617 4.740 -0.280 0.000 0.271 176 N C -0.121 175.425 175.510 0.060 0.000 0.985 176 N CA -0.256 52.816 53.050 0.036 0.000 0.921 176 N CB 1.892 40.386 38.487 0.013 0.000 1.149 176 N HN -0.192 nan 8.380 nan 0.000 0.492 177 D N 2.764 123.205 120.400 0.068 0.000 2.144 177 D HA -0.026 4.446 4.640 -0.280 0.000 0.200 177 D C 1.754 178.119 176.300 0.108 0.000 0.978 177 D CA 1.576 55.633 54.000 0.094 0.000 0.833 177 D CB -0.022 40.825 40.800 0.079 0.000 0.961 177 D HN 0.793 nan 8.370 nan 0.000 0.470 178 G N 0.253 109.106 108.800 0.089 0.000 2.402 178 G HA2 -0.190 3.602 3.960 -0.280 0.000 0.216 178 G HA3 -0.190 3.602 3.960 -0.280 0.000 0.216 178 G C 1.753 176.727 174.900 0.124 0.000 1.162 178 G CA 0.500 45.673 45.100 0.122 0.000 0.777 178 G HN 0.323 nan 8.290 nan 0.000 0.539 179 I N 0.283 120.868 120.570 0.026 0.000 2.286 179 I HA -0.183 3.818 4.170 -0.280 0.000 0.248 179 I C 3.047 179.203 176.117 0.064 0.000 1.115 179 I CA 0.938 62.237 61.300 -0.002 0.000 1.392 179 I CB -0.191 37.789 38.000 -0.033 0.000 1.065 179 I HN 0.108 nan 8.210 nan 0.000 0.418 180 R N 0.153 120.701 120.500 0.080 0.000 2.083 180 R HA -0.153 4.019 4.340 -0.280 0.000 0.237 180 R C 2.321 178.660 176.300 0.066 0.000 1.137 180 R CA 2.074 58.217 56.100 0.071 0.000 0.951 180 R CB -0.886 29.520 30.300 0.176 0.000 0.851 180 R HN 0.327 nan 8.270 nan 0.000 0.434 181 T N 0.148 114.781 114.554 0.132 0.000 2.699 181 T HA -0.189 3.993 4.350 -0.280 0.000 0.268 181 T C 1.471 176.205 174.700 0.056 0.000 1.036 181 T CA 1.903 64.061 62.100 0.098 0.000 1.147 181 T CB -0.345 68.591 68.868 0.113 0.000 0.862 181 T HN 0.406 nan 8.240 nan 0.000 0.446 182 H N 0.806 119.880 119.070 0.006 0.000 2.395 182 H HA 0.318 4.706 4.556 -0.280 0.000 0.299 182 H C 2.439 177.776 175.328 0.015 0.000 1.070 182 H CA 1.005 57.062 56.048 0.013 0.000 1.356 182 H CB -0.655 29.114 29.762 0.011 0.000 1.401 182 H HN 0.385 nan 8.280 nan 0.000 0.524 183 A N 0.879 123.757 122.820 0.096 0.000 1.908 183 A HA -0.175 3.977 4.320 -0.280 0.000 0.218 183 A C 2.351 179.934 177.584 -0.002 0.000 1.181 183 A CA 1.728 53.777 52.037 0.020 0.000 0.627 183 A CB -0.880 18.075 19.000 -0.076 0.000 0.818 183 A HN 0.375 nan 8.150 nan 0.000 0.445 184 I N -0.471 120.051 120.570 -0.081 0.000 2.208 184 I HA -0.270 3.732 4.170 -0.280 0.000 0.245 184 I C 2.227 178.306 176.117 -0.062 0.000 1.097 184 I CA 1.388 62.615 61.300 -0.120 0.000 1.363 184 I CB -0.235 37.699 38.000 -0.109 0.000 1.051 184 I HN 0.167 nan 8.210 nan 0.000 0.413 185 K N 0.301 120.684 120.400 -0.029 0.000 2.148 185 K HA -0.145 4.006 4.320 -0.280 0.000 0.204 185 K C 1.994 178.587 176.600 -0.012 0.000 1.050 185 K CA 1.361 57.628 56.287 -0.033 0.000 0.942 185 K CB -0.696 31.777 32.500 -0.046 0.000 0.724 185 K HN 0.290 nan 8.250 nan 0.000 0.446 186 F N 1.625 121.529 119.950 -0.077 0.000 2.146 186 F HA -0.168 4.190 4.527 -0.281 0.000 0.298 186 F C 1.962 177.688 175.800 -0.124 0.000 1.096 186 F CA 0.861 58.812 58.000 -0.083 0.000 1.275 186 F CB -0.167 38.788 39.000 -0.075 0.000 1.008 186 F HN -0.284 nan 8.300 nan 0.000 0.480 187 V N 0.933 120.802 119.914 -0.076 0.000 2.332 187 V HA -0.318 3.633 4.120 -0.280 0.000 0.248 187 V C 2.419 178.366 176.094 -0.246 0.000 1.055 187 V CA 2.249 64.443 62.300 -0.177 0.000 1.038 187 V CB -0.862 30.893 31.823 -0.113 0.000 0.651 187 V HN 0.495 nan 8.190 nan 0.000 0.450 188 E N 0.599 120.684 120.200 -0.191 0.000 2.038 188 E HA -0.227 3.955 4.350 -0.280 0.000 0.195 188 E C 2.300 178.787 176.600 -0.188 0.000 1.000 188 E CA 1.746 58.049 56.400 -0.162 0.000 0.803 188 E CB -0.549 29.083 29.700 -0.113 0.000 0.750 188 E HN 0.550 nan 8.360 nan 0.000 0.448 189 G N 1.419 110.071 108.800 -0.246 0.000 2.440 189 G HA2 -0.279 3.513 3.960 -0.280 0.000 0.218 189 G HA3 -0.279 3.513 3.960 -0.280 0.000 0.218 189 G C 1.571 176.290 174.900 -0.302 0.000 1.154 189 G CA 0.903 45.855 45.100 -0.246 0.000 0.767 189 G HN 0.325 nan 8.290 nan 0.000 0.552 190 L N 0.434 121.344 121.223 -0.522 0.000 2.046 190 L HA 0.028 4.200 4.340 -0.280 0.000 0.208 190 L C 2.717 179.455 176.870 -0.219 0.000 1.077 190 L CA 1.342 55.886 54.840 -0.494 0.000 0.747 190 L CB -0.213 41.438 42.059 -0.680 0.000 0.896 190 L HN 0.259 nan 8.230 nan 0.000 0.432 191 I N -1.830 118.628 120.570 -0.187 0.000 2.226 191 I HA -0.282 3.720 4.170 -0.280 0.000 0.245 191 I C 2.272 178.415 176.117 0.044 0.000 1.100 191 I CA 1.052 62.296 61.300 -0.093 0.000 1.374 191 I CB -0.323 37.572 38.000 -0.174 0.000 1.057 191 I HN 0.072 nan 8.210 nan 0.000 0.413 192 V N 0.290 120.212 119.914 0.014 0.000 2.270 192 V HA -0.281 3.671 4.120 -0.280 0.000 0.245 192 V C 2.508 178.646 176.094 0.074 0.000 1.043 192 V CA 2.495 64.834 62.300 0.066 0.000 1.014 192 V CB -0.916 30.922 31.823 0.024 0.000 0.645 192 V HN 0.446 nan 8.190 nan 0.000 0.447 193 T N 0.616 115.198 114.554 0.047 0.000 2.699 193 T HA -0.163 4.019 4.350 -0.280 0.000 0.268 193 T C 1.430 176.202 174.700 0.120 0.000 1.036 193 T CA 1.450 63.607 62.100 0.094 0.000 1.147 193 T CB -0.321 68.638 68.868 0.150 0.000 0.862 193 T HN 0.292 nan 8.240 nan 0.000 0.446 194 L N 1.966 123.264 121.223 0.124 0.000 2.715 194 L HA 0.252 4.424 4.340 -0.280 0.000 0.238 194 L C 0.448 177.459 176.870 0.234 0.000 1.212 194 L CA -0.388 54.545 54.840 0.155 0.000 1.017 194 L CB -0.543 41.597 42.059 0.135 0.000 1.269 194 L HN 0.232 nan 8.230 nan 0.000 0.452 195 S N -1.455 114.371 115.700 0.210 0.000 2.588 195 S HA 0.676 4.978 4.470 -0.280 0.000 0.275 195 S C -3.004 171.622 174.600 0.043 0.000 1.130 195 S CA -1.583 56.755 58.200 0.230 0.000 0.855 195 S CB 2.314 65.772 63.200 0.430 0.000 1.116 195 S HN -0.193 nan 8.310 nan 0.000 0.472 196 P HA 0.336 nan 4.420 nan 0.000 0.280 196 P C -0.772 176.496 177.300 -0.054 0.000 1.244 196 P CA -0.477 62.580 63.100 -0.072 0.000 0.784 196 P CB 0.442 32.067 31.700 -0.124 0.000 0.913 197 R N 2.598 123.083 120.500 -0.026 0.000 2.623 197 R HA 0.302 4.473 4.340 -0.280 0.000 0.271 197 R C 0.710 176.990 176.300 -0.034 0.000 1.043 197 R CA 0.475 56.563 56.100 -0.020 0.000 1.083 197 R CB 0.026 30.318 30.300 -0.014 0.000 0.974 197 R HN 0.523 nan 8.270 nan 0.000 0.436 198 M N 0.520 120.105 119.600 -0.026 0.000 2.745 198 M HA 0.360 4.671 4.480 -0.280 0.000 0.290 198 M C 0.918 177.214 176.300 -0.006 0.000 1.262 198 M CA -0.898 54.385 55.300 -0.027 0.000 0.795 198 M CB 1.523 34.100 32.600 -0.037 0.000 1.758 198 M HN 0.627 nan 8.290 nan 0.000 0.461 199 A N -0.083 122.733 122.820 -0.007 0.000 1.948 199 A HA -0.145 4.006 4.320 -0.280 0.000 0.220 199 A C 1.265 178.856 177.584 0.012 0.000 1.177 199 A CA 1.947 53.983 52.037 -0.002 0.000 0.636 199 A CB -0.649 18.348 19.000 -0.006 0.000 0.815 199 A HN 0.871 nan 8.150 nan 0.000 0.449 200 D N 0.018 120.441 120.400 0.039 0.000 2.349 200 D HA 0.105 4.577 4.640 -0.280 0.000 0.214 200 D C -0.101 176.285 176.300 0.143 0.000 1.063 200 D CA 0.110 54.156 54.000 0.077 0.000 0.847 200 D CB 0.150 41.035 40.800 0.143 0.000 0.933 200 D HN 0.242 nan 8.370 nan 0.000 0.513 201 S N 1.284 117.044 115.700 0.100 0.000 2.525 201 S HA 0.009 4.311 4.470 -0.280 0.000 0.285 201 S C 0.473 175.139 174.600 0.110 0.000 1.283 201 S CA 0.118 58.390 58.200 0.120 0.000 1.072 201 S CB 1.133 64.365 63.200 0.054 0.000 0.867 201 S HN 0.127 nan 8.310 nan 0.000 0.492 202 E N 2.552 122.852 120.200 0.167 0.000 2.105 202 E HA 0.196 4.378 4.350 -0.280 0.000 0.285 202 E C -0.559 176.085 176.600 0.074 0.000 1.055 202 E CA -0.337 56.121 56.400 0.097 0.000 0.843 202 E CB 0.438 30.220 29.700 0.136 0.000 1.067 202 E HN 0.383 nan 8.360 nan 0.000 0.398 203 I N 5.508 126.104 120.570 0.044 0.000 2.330 203 I HA 0.276 4.278 4.170 -0.280 0.000 0.289 203 I C -2.083 174.055 176.117 0.034 0.000 1.001 203 I CA -2.937 58.385 61.300 0.036 0.000 1.193 203 I CB 0.482 38.493 38.000 0.019 0.000 1.345 203 I HN 0.224 nan 8.210 nan 0.000 0.461 204 P HA 0.219 nan 4.420 nan 0.000 0.265 204 P C 0.788 178.110 177.300 0.038 0.000 1.193 204 P CA -0.189 62.932 63.100 0.037 0.000 0.765 204 P CB 0.777 32.498 31.700 0.036 0.000 0.823 205 R N 1.924 122.447 120.500 0.038 0.000 2.091 205 R HA -0.180 3.992 4.340 -0.280 0.000 0.238 205 R C 1.960 178.293 176.300 0.056 0.000 1.136 205 R CA 1.437 57.564 56.100 0.045 0.000 0.959 205 R CB -0.341 29.982 30.300 0.038 0.000 0.856 205 R HN 0.281 nan 8.270 nan 0.000 0.437 206 R N 0.455 120.983 120.500 0.047 0.000 2.211 206 R HA -0.124 4.048 4.340 -0.280 0.000 0.240 206 R C 1.210 177.547 176.300 0.062 0.000 1.144 206 R CA 1.476 57.605 56.100 0.048 0.000 0.992 206 R CB 0.019 30.341 30.300 0.037 0.000 0.869 206 R HN 0.364 nan 8.270 nan 0.000 0.462 207 Q N -1.506 118.330 119.800 0.061 0.000 2.194 207 Q HA 0.049 4.221 4.340 -0.280 0.000 0.214 207 Q C 0.813 176.849 176.000 0.060 0.000 0.838 207 Q CA -0.147 55.692 55.803 0.060 0.000 0.972 207 Q CB 0.995 29.759 28.738 0.043 0.000 1.131 207 Q HN 0.098 nan 8.270 nan 0.000 0.498 208 E N 0.659 120.906 120.200 0.077 0.000 2.130 208 E HA -0.213 3.969 4.350 -0.280 0.000 0.196 208 E C 0.530 177.077 176.600 -0.089 0.000 0.998 208 E CA 1.585 57.999 56.400 0.022 0.000 0.806 208 E CB 0.106 29.862 29.700 0.094 0.000 0.738 208 E HN 0.426 nan 8.360 nan 0.000 0.459 209 H N -0.286 118.795 119.070 0.017 0.000 2.520 209 H HA 0.229 4.617 4.556 -0.280 0.000 0.284 209 H C -0.636 174.704 175.328 0.021 0.000 1.037 209 H CA -0.066 55.993 56.048 0.017 0.000 1.168 209 H CB 0.171 29.941 29.762 0.014 0.000 1.497 209 H HN 0.030 nan 8.280 nan 0.000 0.547 210 D N 0.665 121.117 120.400 0.087 0.000 2.414 210 D HA 0.019 4.490 4.640 -0.280 0.000 0.242 210 D C 0.584 176.911 176.300 0.045 0.000 1.129 210 D CA -0.112 53.928 54.000 0.067 0.000 0.885 210 D CB 1.066 41.902 40.800 0.060 0.000 1.198 210 D HN 0.245 nan 8.370 nan 0.000 0.437 211 I N 1.198 121.799 120.570 0.051 0.000 2.779 211 I HA 0.127 4.128 4.170 -0.280 0.000 0.285 211 I C 0.292 176.434 176.117 0.042 0.000 1.134 211 I CA 0.569 61.891 61.300 0.037 0.000 1.398 211 I CB 0.343 38.361 38.000 0.029 0.000 1.404 211 I HN 0.481 nan 8.210 nan 0.000 0.587 212 S N 5.697 121.416 115.700 0.031 0.000 2.671 212 S HA 0.340 4.642 4.470 -0.280 0.000 0.277 212 S C 0.474 175.091 174.600 0.028 0.000 1.165 212 S CA -0.929 57.293 58.200 0.036 0.000 0.822 212 S CB 1.029 64.245 63.200 0.027 0.000 1.150 212 S HN 0.682 nan 8.310 nan 0.000 0.479 213 L N 1.380 122.613 121.223 0.017 0.000 2.012 213 L HA -0.152 4.020 4.340 -0.280 0.000 0.210 213 L C 2.297 179.229 176.870 0.102 0.000 1.073 213 L CA 2.666 57.493 54.840 -0.020 0.000 0.748 213 L CB -0.760 41.221 42.059 -0.131 0.000 0.891 213 L HN 0.990 nan 8.230 nan 0.000 0.431 214 D N -0.851 119.595 120.400 0.077 0.000 2.263 214 D HA -0.282 4.190 4.640 -0.280 0.000 0.208 214 D C 1.990 178.330 176.300 0.066 0.000 0.971 214 D CA 0.843 54.897 54.000 0.089 0.000 0.867 214 D CB -0.258 40.550 40.800 0.014 0.000 0.929 214 D HN 0.226 nan 8.370 nan 0.000 0.492 215 R N -0.094 120.436 120.500 0.050 0.000 2.275 215 R HA 0.261 4.433 4.340 -0.280 0.000 0.199 215 R C 0.605 176.927 176.300 0.037 0.000 0.989 215 R CA 0.051 56.168 56.100 0.028 0.000 1.016 215 R CB 0.056 30.364 30.300 0.014 0.000 0.918 215 R HN 0.174 nan 8.270 nan 0.000 0.473 216 I N 2.430 123.047 120.570 0.079 0.000 2.312 216 I HA 0.224 4.225 4.170 -0.280 0.000 0.291 216 I C -2.060 174.118 176.117 0.102 0.000 1.031 216 I CA -2.461 58.883 61.300 0.073 0.000 1.293 216 I CB 1.491 39.538 38.000 0.080 0.000 1.403 216 I HN -0.136 nan 8.210 nan 0.000 0.484 217 P HA 0.053 nan 4.420 nan 0.000 0.263 217 P C 0.464 177.787 177.300 0.038 0.000 1.195 217 P CA -0.255 62.874 63.100 0.048 0.000 0.762 217 P CB 0.450 32.206 31.700 0.094 0.000 0.799 218 R N 2.734 123.185 120.500 -0.082 0.000 2.139 218 R HA -0.138 4.034 4.340 -0.280 0.000 0.243 218 R C 0.755 177.039 176.300 -0.026 0.000 1.145 218 R CA 1.560 57.571 56.100 -0.149 0.000 0.976 218 R CB -0.693 29.450 30.300 -0.262 0.000 0.866 218 R HN 0.626 nan 8.270 nan 0.000 0.449 219 D N -1.514 118.885 120.400 -0.002 0.000 2.491 219 D HA -0.044 4.428 4.640 -0.280 0.000 0.228 219 D C 0.042 176.365 176.300 0.038 0.000 1.183 219 D CA -0.495 53.511 54.000 0.010 0.000 0.827 219 D CB -0.928 39.861 40.800 -0.018 0.000 0.989 219 D HN 0.130 nan 8.370 nan 0.000 0.494 220 H N 1.163 120.227 119.070 -0.010 0.000 3.001 220 H HA 0.085 4.473 4.556 -0.280 0.000 0.334 220 H C -1.314 174.015 175.328 0.001 0.000 1.034 220 H CA -0.570 55.474 56.048 -0.008 0.000 1.420 220 H CB 1.113 30.868 29.762 -0.011 0.000 1.405 220 H HN -0.168 nan 8.280 nan 0.000 0.593 221 P HA -0.156 nan 4.420 nan 0.000 0.216 221 P C 0.338 177.683 177.300 0.075 0.000 1.150 221 P CA 1.380 64.394 63.100 -0.142 0.000 0.837 221 P CB 0.133 31.695 31.700 -0.230 0.000 0.786 222 Y N -1.482 118.872 120.300 0.091 0.000 2.673 222 Y HA 0.321 4.703 4.550 -0.280 0.000 0.278 222 Y C 0.601 176.580 175.900 0.133 0.000 1.127 222 Y CA -0.312 57.857 58.100 0.116 0.000 1.261 222 Y CB 0.050 38.535 38.460 0.040 0.000 1.412 222 Y HN -0.351 nan 8.280 nan 0.000 0.496 223 I N 3.165 123.820 120.570 0.142 0.000 2.396 223 I HA 0.085 4.087 4.170 -0.280 0.000 0.289 223 I C -0.537 175.544 176.117 -0.060 0.000 1.056 223 I CA 0.410 61.597 61.300 -0.188 0.000 1.365 223 I CB 1.060 38.809 38.000 -0.418 0.000 1.407 223 I HN 0.178 nan 8.210 nan 0.000 0.509 224 Q N 6.017 125.780 119.800 -0.062 0.000 2.360 224 Q HA 0.126 4.298 4.340 -0.280 0.000 0.254 224 Q C 0.452 176.514 176.000 0.103 0.000 0.975 224 Q CA -0.492 55.335 55.803 0.041 0.000 0.912 224 Q CB 0.920 29.672 28.738 0.022 0.000 1.212 224 Q HN 0.654 nan 8.270 nan 0.000 0.452 225 Y N 4.620 124.930 120.300 0.017 0.000 2.062 225 Y HA -0.429 3.953 4.550 -0.280 0.000 0.273 225 Y C 1.089 177.059 175.900 0.117 0.000 1.206 225 Y CA 2.616 60.743 58.100 0.044 0.000 1.125 225 Y CB 0.174 38.643 38.460 0.015 0.000 0.951 225 Y HN 0.654 nan 8.280 nan 0.000 0.501 226 N N -0.865 118.019 118.700 0.308 0.000 2.300 226 N HA -0.126 4.446 4.740 -0.280 0.000 0.179 226 N C 1.793 177.414 175.510 0.184 0.000 1.016 226 N CA 1.250 54.472 53.050 0.287 0.000 0.876 226 N CB -0.385 38.264 38.487 0.271 0.000 0.979 226 N HN 0.219 nan 8.380 nan 0.000 0.432 227 V N 1.301 121.287 119.914 0.122 0.000 2.231 227 V HA -0.250 3.702 4.120 -0.280 0.000 0.248 227 V C 2.206 178.349 176.094 0.082 0.000 1.054 227 V CA 1.540 63.889 62.300 0.082 0.000 1.015 227 V CB -0.710 31.151 31.823 0.063 0.000 0.638 227 V HN 0.299 nan 8.190 nan 0.000 0.444 228 L N -1.019 120.256 121.223 0.086 0.000 2.043 228 L HA -0.291 3.880 4.340 -0.280 0.000 0.212 228 L C 2.415 179.350 176.870 0.109 0.000 1.075 228 L CA 2.430 57.328 54.840 0.097 0.000 0.752 228 L CB -0.627 41.469 42.059 0.062 0.000 0.891 228 L HN 0.609 nan 8.230 nan 0.000 0.432 229 W N 1.376 122.586 121.300 -0.149 0.000 2.335 229 W HA -0.232 4.260 4.660 -0.280 0.000 0.311 229 W C 2.299 178.802 176.519 -0.026 0.000 1.213 229 W CA 1.347 58.617 57.345 -0.125 0.000 1.274 229 W CB 0.065 29.421 29.460 -0.175 0.000 1.148 229 W HN 0.182 nan 8.180 nan 0.000 0.498 230 E N 0.636 120.750 120.200 -0.144 0.000 2.106 230 E HA -0.203 3.979 4.350 -0.280 0.000 0.192 230 E C 1.773 178.255 176.600 -0.197 0.000 0.984 230 E CA 1.502 57.750 56.400 -0.253 0.000 0.806 230 E CB -0.658 28.978 29.700 -0.106 0.000 0.750 230 E HN 0.559 nan 8.360 nan 0.000 0.458 231 E N 0.073 120.218 120.200 -0.091 0.000 2.106 231 E HA -0.102 4.080 4.350 -0.280 0.000 0.192 231 E C 2.082 178.619 176.600 -0.106 0.000 0.984 231 E CA 0.927 57.287 56.400 -0.067 0.000 0.806 231 E CB -0.177 29.530 29.700 0.012 0.000 0.750 231 E HN 0.299 nan 8.360 nan 0.000 0.458 232 G N 1.431 110.168 108.800 -0.105 0.000 2.404 232 G HA2 -0.267 3.525 3.960 -0.280 0.000 0.215 232 G HA3 -0.267 3.525 3.960 -0.280 0.000 0.215 232 G C 1.388 176.139 174.900 -0.249 0.000 1.174 232 G CA 0.678 45.709 45.100 -0.115 0.000 0.780 232 G HN 0.111 nan 8.290 nan 0.000 0.537 233 K N 0.743 120.896 120.400 -0.411 0.000 2.063 233 K HA 0.030 4.181 4.320 -0.280 0.000 0.208 233 K C 2.841 179.258 176.600 -0.305 0.000 1.048 233 K CA 1.174 57.194 56.287 -0.445 0.000 0.928 233 K CB -0.235 31.915 32.500 -0.582 0.000 0.713 233 K HN 0.267 nan 8.250 nan 0.000 0.442 234 A N 1.279 123.953 122.820 -0.244 0.000 1.969 234 A HA -0.032 4.120 4.320 -0.280 0.000 0.218 234 A C 2.340 179.829 177.584 -0.159 0.000 1.169 234 A CA 1.571 53.505 52.037 -0.173 0.000 0.635 234 A CB -0.612 18.309 19.000 -0.131 0.000 0.810 234 A HN 0.319 nan 8.150 nan 0.000 0.445 235 A N -0.356 122.362 122.820 -0.170 0.000 1.902 235 A HA -0.018 4.134 4.320 -0.280 0.000 0.217 235 A C 2.089 179.553 177.584 -0.199 0.000 1.181 235 A CA 1.671 53.609 52.037 -0.166 0.000 0.623 235 A CB -0.580 18.320 19.000 -0.167 0.000 0.818 235 A HN 0.615 nan 8.150 nan 0.000 0.443 236 L N 0.158 121.218 121.223 -0.271 0.000 2.012 236 L HA -0.164 4.008 4.340 -0.280 0.000 0.210 236 L C 2.308 179.043 176.870 -0.225 0.000 1.073 236 L CA 2.854 57.500 54.840 -0.324 0.000 0.748 236 L CB -0.742 40.985 42.059 -0.552 0.000 0.891 236 L HN 0.517 nan 8.230 nan 0.000 0.431 237 E N -1.086 118.997 120.200 -0.194 0.000 2.153 237 E HA -0.230 3.952 4.350 -0.280 0.000 0.194 237 E C 2.086 178.635 176.600 -0.085 0.000 0.988 237 E CA 1.164 57.486 56.400 -0.130 0.000 0.811 237 E CB -0.221 29.408 29.700 -0.118 0.000 0.746 237 E HN 0.493 nan 8.360 nan 0.000 0.466 238 Q N -0.089 119.656 119.800 -0.091 0.000 2.050 238 Q HA -0.135 4.037 4.340 -0.280 0.000 0.202 238 Q C 2.236 178.224 176.000 -0.020 0.000 0.980 238 Q CA 1.211 56.980 55.803 -0.058 0.000 0.840 238 Q CB -0.647 28.041 28.738 -0.083 0.000 0.898 238 Q HN 0.358 nan 8.270 nan 0.000 0.424 239 L N 0.521 121.707 121.223 -0.062 0.000 2.017 239 L HA -0.150 4.022 4.340 -0.280 0.000 0.208 239 L C 2.186 179.097 176.870 0.068 0.000 1.073 239 L CA 1.517 56.346 54.840 -0.018 0.000 0.745 239 L CB -0.698 41.306 42.059 -0.092 0.000 0.894 239 L HN 0.168 nan 8.230 nan 0.000 0.432 240 L N -1.025 120.196 121.223 -0.004 0.000 2.131 240 L HA -0.189 3.983 4.340 -0.280 0.000 0.210 240 L C 2.605 179.500 176.870 0.042 0.000 1.092 240 L CA 0.855 55.698 54.840 0.005 0.000 0.759 240 L CB -0.836 41.195 42.059 -0.046 0.000 0.903 240 L HN 0.192 nan 8.230 nan 0.000 0.435 241 K N 0.144 120.572 120.400 0.046 0.000 2.026 241 K HA -0.183 3.969 4.320 -0.280 0.000 0.208 241 K C 2.072 178.740 176.600 0.114 0.000 1.048 241 K CA 1.559 57.881 56.287 0.057 0.000 0.929 241 K CB -0.693 31.829 32.500 0.037 0.000 0.713 241 K HN 0.190 nan 8.250 nan 0.000 0.439 242 F N 1.726 121.678 119.950 0.003 0.000 2.171 242 F HA -0.158 4.204 4.527 -0.275 0.000 0.300 242 F C 2.123 178.018 175.800 0.159 0.000 1.090 242 F CA 1.380 59.414 58.000 0.056 0.000 1.293 242 F CB -0.167 38.838 39.000 0.008 0.000 1.013 242 F HN -0.076 nan 8.300 nan 0.000 0.486 243 M N 0.219 119.897 119.600 0.130 0.000 2.296 243 M HA -0.082 4.230 4.480 -0.280 0.000 0.265 243 M C 1.712 177.981 176.300 -0.052 0.000 1.064 243 M CA 1.454 56.762 55.300 0.013 0.000 1.109 243 M CB -0.462 32.195 32.600 0.096 0.000 1.396 243 M HN 0.221 nan 8.290 nan 0.000 0.430 244 V N -2.093 117.811 119.914 -0.017 0.000 3.421 244 V HA 0.077 4.028 4.120 -0.280 0.000 0.316 244 V C 0.456 176.534 176.094 -0.027 0.000 1.347 244 V CA -0.552 61.731 62.300 -0.027 0.000 1.183 244 V CB -2.166 29.656 31.823 -0.002 0.000 1.092 244 V HN 0.489 nan 8.190 nan 0.000 0.433 245 H N 0.782 119.744 119.070 -0.181 0.000 2.848 245 H HA 0.387 4.777 4.556 -0.277 0.000 0.341 245 H C -1.447 173.793 175.328 -0.147 0.000 1.060 245 H CA -1.021 54.926 56.048 -0.169 0.000 1.444 245 H CB 0.985 30.639 29.762 -0.179 0.000 1.446 245 H HN 0.148 nan 8.280 nan 0.000 0.583 246 P HA -0.090 nan 4.420 nan 0.000 0.221 246 P C 0.662 177.827 177.300 -0.226 0.000 1.150 246 P CA 1.457 64.469 63.100 -0.147 0.000 0.800 246 P CB 0.135 31.796 31.700 -0.066 0.000 0.787 247 A N -0.359 122.268 122.820 -0.322 0.000 2.415 247 A HA 0.205 4.356 4.320 -0.280 0.000 0.248 247 A C 0.901 178.202 177.584 -0.471 0.000 1.299 247 A CA -0.546 51.312 52.037 -0.299 0.000 0.899 247 A CB -1.219 17.691 19.000 -0.150 0.000 0.997 247 A HN 0.184 nan 8.150 nan 0.000 0.506 248 I N 2.143 122.269 120.570 -0.740 0.000 2.826 248 I HA -0.024 3.978 4.170 -0.280 0.000 0.295 248 I C 1.040 176.991 176.117 -0.277 0.000 1.213 248 I CA 0.102 61.004 61.300 -0.664 0.000 1.436 248 I CB 0.702 38.316 38.000 -0.643 0.000 1.348 248 I HN 0.476 nan 8.210 nan 0.000 0.570 249 S N 4.488 120.102 115.700 -0.143 0.000 2.593 249 S HA 0.030 4.332 4.470 -0.280 0.000 0.269 249 S C 1.204 175.787 174.600 -0.029 0.000 1.334 249 S CA 0.067 58.237 58.200 -0.051 0.000 1.015 249 S CB 1.667 64.875 63.200 0.013 0.000 0.912 249 S HN 0.822 nan 8.310 nan 0.000 0.541 250 S N 1.609 117.299 115.700 -0.016 0.000 2.369 250 S HA -0.157 4.145 4.470 -0.280 0.000 0.225 250 S C 1.824 176.438 174.600 0.023 0.000 1.043 250 S CA 1.575 59.774 58.200 -0.002 0.000 1.074 250 S CB -0.717 62.483 63.200 0.000 0.000 0.962 250 S HN 0.680 nan 8.310 nan 0.000 0.433 251 I N 2.365 122.957 120.570 0.038 0.000 2.226 251 I HA -0.148 3.854 4.170 -0.280 0.000 0.245 251 I C 2.153 178.321 176.117 0.085 0.000 1.100 251 I CA 1.403 62.737 61.300 0.057 0.000 1.374 251 I CB -2.047 35.989 38.000 0.059 0.000 1.057 251 I HN 0.467 nan 8.210 nan 0.000 0.413 252 N N 0.371 119.139 118.700 0.114 0.000 2.120 252 N HA -0.202 4.370 4.740 -0.280 0.000 0.188 252 N C 1.854 177.480 175.510 0.194 0.000 1.024 252 N CA 0.696 53.870 53.050 0.208 0.000 0.852 252 N CB -0.079 38.606 38.487 0.330 0.000 1.003 252 N HN 0.158 nan 8.380 nan 0.000 0.424 253 L N 1.143 122.422 121.223 0.094 0.000 2.056 253 L HA -0.095 4.077 4.340 -0.280 0.000 0.207 253 L C 2.578 179.495 176.870 0.078 0.000 1.078 253 L CA 1.701 56.581 54.840 0.068 0.000 0.749 253 L CB -1.132 40.926 42.059 -0.001 0.000 0.901 253 L HN 0.233 nan 8.230 nan 0.000 0.433 254 T N -4.698 109.898 114.554 0.069 0.000 2.867 254 T HA -0.160 4.021 4.350 -0.280 0.000 0.268 254 T C 1.782 176.528 174.700 0.077 0.000 1.057 254 T CA 1.731 63.879 62.100 0.080 0.000 1.136 254 T CB -0.954 67.960 68.868 0.077 0.000 0.874 254 T HN 0.364 nan 8.240 nan 0.000 0.466 255 T N 2.201 116.799 114.554 0.074 0.000 2.708 255 T HA 0.059 4.241 4.350 -0.280 0.000 0.266 255 T C 2.472 177.190 174.700 0.030 0.000 1.037 255 T CA 1.477 63.605 62.100 0.047 0.000 1.146 255 T CB -0.960 67.938 68.868 0.051 0.000 0.865 255 T HN 0.623 nan 8.240 nan 0.000 0.435 256 A N 1.091 123.961 122.820 0.083 0.000 1.940 256 A HA -0.021 4.131 4.320 -0.280 0.000 0.219 256 A C 2.316 179.924 177.584 0.040 0.000 1.176 256 A CA 1.288 53.374 52.037 0.083 0.000 0.631 256 A CB -0.862 18.255 19.000 0.195 0.000 0.814 256 A HN 0.484 nan 8.150 nan 0.000 0.446 257 L N -0.908 120.338 121.223 0.039 0.000 2.056 257 L HA -0.093 4.078 4.340 -0.280 0.000 0.207 257 L C 2.864 179.583 176.870 -0.252 0.000 1.078 257 L CA 1.053 55.914 54.840 0.036 0.000 0.749 257 L CB -0.825 41.256 42.059 0.036 0.000 0.901 257 L HN 0.483 nan 8.230 nan 0.000 0.433 258 G N -0.824 107.717 108.800 -0.432 0.000 2.421 258 G HA2 -0.244 3.547 3.960 -0.280 0.000 0.216 258 G HA3 -0.244 3.547 3.960 -0.280 0.000 0.216 258 G C 1.727 176.473 174.900 -0.256 0.000 1.171 258 G CA 0.950 45.682 45.100 -0.614 0.000 0.775 258 G HN 0.346 nan 8.290 nan 0.000 0.543 259 S N 0.509 116.130 115.700 -0.132 0.000 2.370 259 S HA -0.040 4.262 4.470 -0.280 0.000 0.226 259 S C 2.288 176.833 174.600 -0.091 0.000 1.033 259 S CA 0.889 59.035 58.200 -0.090 0.000 1.011 259 S CB -0.275 62.880 63.200 -0.074 0.000 0.852 259 S HN 0.306 nan 8.310 nan 0.000 0.457 260 L N 0.912 122.082 121.223 -0.087 0.000 2.083 260 L HA -0.137 4.035 4.340 -0.280 0.000 0.209 260 L C 2.769 179.580 176.870 -0.098 0.000 1.083 260 L CA 1.168 55.943 54.840 -0.108 0.000 0.752 260 L CB -0.675 41.314 42.059 -0.118 0.000 0.899 260 L HN 0.344 nan 8.230 nan 0.000 0.433 261 A N 0.172 122.961 122.820 -0.052 0.000 1.930 261 A HA -0.188 3.964 4.320 -0.280 0.000 0.217 261 A C 2.017 179.593 177.584 -0.013 0.000 1.175 261 A CA 1.649 53.688 52.037 0.003 0.000 0.627 261 A CB -0.474 18.558 19.000 0.053 0.000 0.815 261 A HN 0.424 nan 8.150 nan 0.000 0.443 262 N N 0.373 119.055 118.700 -0.030 0.000 2.084 262 N HA -0.120 4.452 4.740 -0.280 0.000 0.190 262 N C 1.641 177.148 175.510 -0.005 0.000 1.030 262 N CA 1.618 54.666 53.050 -0.005 0.000 0.849 262 N CB -0.524 37.956 38.487 -0.012 0.000 1.012 262 N HN 0.552 nan 8.380 nan 0.000 0.423 263 I N 1.184 121.742 120.570 -0.021 0.000 2.208 263 I HA -0.262 3.740 4.170 -0.280 0.000 0.245 263 I C 2.273 178.414 176.117 0.040 0.000 1.097 263 I CA 1.138 62.446 61.300 0.014 0.000 1.363 263 I CB -0.258 37.724 38.000 -0.030 0.000 1.051 263 I HN 0.086 nan 8.210 nan 0.000 0.413 264 A N 0.578 123.376 122.820 -0.035 0.000 1.902 264 A HA -0.191 3.961 4.320 -0.280 0.000 0.217 264 A C 2.395 179.865 177.584 -0.189 0.000 1.181 264 A CA 1.449 53.426 52.037 -0.101 0.000 0.623 264 A CB -0.492 18.404 19.000 -0.173 0.000 0.818 264 A HN 0.318 nan 8.150 nan 0.000 0.443 265 R N -0.778 119.643 120.500 -0.133 0.000 2.073 265 R HA -0.069 4.103 4.340 -0.280 0.000 0.229 265 R C 2.317 178.637 176.300 0.034 0.000 1.120 265 R CA 1.525 57.554 56.100 -0.119 0.000 0.967 265 R CB -0.225 30.128 30.300 0.089 0.000 0.862 265 R HN 0.676 nan 8.270 nan 0.000 0.436 266 Q N -0.338 119.486 119.800 0.041 0.000 2.331 266 Q HA 0.061 4.233 4.340 -0.280 0.000 0.203 266 Q C 0.157 176.187 176.000 0.050 0.000 0.944 266 Q CA 0.643 56.484 55.803 0.063 0.000 0.892 266 Q CB 0.596 29.367 28.738 0.055 0.000 0.983 266 Q HN -0.031 nan 8.270 nan 0.000 0.482 267 R N 0.606 121.127 120.500 0.036 0.000 2.639 267 R HA 0.192 4.363 4.340 -0.280 0.000 0.273 267 R C -2.330 173.935 176.300 -0.057 0.000 1.732 267 R CA -1.600 54.502 56.100 0.003 0.000 1.586 267 R CB 0.808 31.171 30.300 0.105 0.000 1.263 267 R HN 0.028 nan 8.270 nan 0.000 0.615 268 P HA -0.134 nan 4.420 nan 0.000 0.228 268 P C 0.940 178.198 177.300 -0.069 0.000 1.151 268 P CA 0.953 64.006 63.100 -0.078 0.000 0.770 268 P CB 0.107 31.804 31.700 -0.005 0.000 0.786 269 M N -3.762 115.733 119.600 -0.176 0.000 2.446 269 M HA -0.011 4.301 4.480 -0.280 0.000 0.263 269 M C 1.021 177.225 176.300 -0.160 0.000 1.066 269 M CA 1.747 56.926 55.300 -0.202 0.000 1.087 269 M CB -1.456 30.965 32.600 -0.299 0.000 1.406 269 M HN -0.240 nan 8.290 nan 0.000 0.459 270 F N -0.297 119.654 119.950 0.001 0.000 2.727 270 F HA 0.358 4.717 4.527 -0.280 0.000 0.302 270 F C 1.964 177.673 175.800 -0.152 0.000 1.097 270 F CA -0.273 57.697 58.000 -0.050 0.000 1.330 270 F CB -0.702 38.264 39.000 -0.057 0.000 1.084 270 F HN 0.187 nan 8.300 nan 0.000 0.578 271 M N -0.964 118.616 119.600 -0.033 0.000 2.117 271 M HA -0.216 4.096 4.480 -0.280 0.000 0.262 271 M C 2.580 178.531 176.300 -0.581 0.000 1.065 271 M CA 1.369 56.493 55.300 -0.294 0.000 1.114 271 M CB -0.165 32.261 32.600 -0.291 0.000 1.361 271 M HN 0.115 nan 8.290 nan 0.000 0.408 272 S N 0.270 115.708 115.700 -0.436 0.000 2.368 272 S HA -0.259 4.043 4.470 -0.280 0.000 0.226 272 S C 1.536 176.022 174.600 -0.190 0.000 1.044 272 S CA 2.239 60.270 58.200 -0.283 0.000 1.062 272 S CB -0.275 63.012 63.200 0.145 0.000 0.931 272 S HN 0.567 nan 8.310 nan 0.000 0.440 273 E N -0.020 120.128 120.200 -0.087 0.000 2.085 273 E HA -0.104 4.078 4.350 -0.280 0.000 0.194 273 E C 2.086 178.561 176.600 -0.209 0.000 0.994 273 E CA 1.409 57.751 56.400 -0.096 0.000 0.801 273 E CB -0.277 29.391 29.700 -0.054 0.000 0.743 273 E HN 0.377 nan 8.360 nan 0.000 0.453 274 V N 0.668 120.400 119.914 -0.305 0.000 2.307 274 V HA -0.220 3.732 4.120 -0.280 0.000 0.245 274 V C 2.023 177.729 176.094 -0.647 0.000 1.045 274 V CA 1.142 63.144 62.300 -0.497 0.000 1.024 274 V CB -0.346 31.178 31.823 -0.500 0.000 0.651 274 V HN 0.275 nan 8.190 nan 0.000 0.449 275 I N 0.170 120.430 120.570 -0.516 0.000 2.286 275 I HA -0.218 3.784 4.170 -0.280 0.000 0.248 275 I C 2.501 178.527 176.117 -0.151 0.000 1.115 275 I CA 1.562 62.654 61.300 -0.347 0.000 1.392 275 I CB -1.277 36.496 38.000 -0.378 0.000 1.065 275 I HN 0.407 nan 8.210 nan 0.000 0.418 276 Q N 1.303 121.021 119.800 -0.138 0.000 2.084 276 Q HA -0.128 4.044 4.340 -0.280 0.000 0.202 276 Q C 2.256 178.243 176.000 -0.022 0.000 0.978 276 Q CA 2.326 58.104 55.803 -0.041 0.000 0.844 276 Q CB -0.340 28.381 28.738 -0.029 0.000 0.898 276 Q HN 0.447 nan 8.270 nan 0.000 0.426 277 A N -0.592 122.179 122.820 -0.082 0.000 1.902 277 A HA -0.175 3.977 4.320 -0.280 0.000 0.217 277 A C 1.818 179.480 177.584 0.129 0.000 1.181 277 A CA 1.537 53.564 52.037 -0.017 0.000 0.623 277 A CB -0.962 17.987 19.000 -0.084 0.000 0.818 277 A HN 0.539 nan 8.150 nan 0.000 0.443 278 Y N 0.100 120.396 120.300 -0.006 0.000 2.200 278 Y HA -0.097 4.284 4.550 -0.281 0.000 0.290 278 Y C 2.386 178.316 175.900 0.051 0.000 1.137 278 Y CA 0.916 59.025 58.100 0.016 0.000 1.163 278 Y CB -1.008 37.449 38.460 -0.004 0.000 0.988 278 Y HN 0.491 nan 8.280 nan 0.000 0.518 279 E N -0.577 119.743 120.200 0.199 0.000 2.031 279 E HA -0.176 4.006 4.350 -0.280 0.000 0.193 279 E C 2.132 178.822 176.600 0.149 0.000 0.994 279 E CA 2.075 58.572 56.400 0.163 0.000 0.800 279 E CB -0.219 29.548 29.700 0.112 0.000 0.752 279 E HN 0.324 nan 8.360 nan 0.000 0.447 280 T N 1.760 116.376 114.554 0.104 0.000 2.597 280 T HA -0.219 3.962 4.350 -0.280 0.000 0.267 280 T C 1.870 176.614 174.700 0.073 0.000 1.053 280 T CA 1.505 63.648 62.100 0.072 0.000 1.165 280 T CB -0.420 68.478 68.868 0.049 0.000 0.863 280 T HN 0.072 nan 8.240 nan 0.000 0.427 281 L N 0.790 122.073 121.223 0.099 0.000 2.042 281 L HA -0.128 4.044 4.340 -0.280 0.000 0.210 281 L C 2.352 179.273 176.870 0.086 0.000 1.076 281 L CA 2.016 56.905 54.840 0.081 0.000 0.749 281 L CB -0.892 41.226 42.059 0.099 0.000 0.893 281 L HN 0.454 nan 8.230 nan 0.000 0.432 282 H N -0.469 118.619 119.070 0.031 0.000 2.352 282 H HA -0.138 4.415 4.556 -0.004 0.000 0.299 282 H C 1.787 177.121 175.328 0.011 0.000 1.097 282 H CA 1.494 57.551 56.048 0.015 0.000 1.311 282 H CB 0.274 30.050 29.762 0.024 0.000 1.377 282 H HN 0.510 nan 8.280 nan 0.000 0.504 283 A N 0.286 123.059 122.820 -0.078 0.000 2.119 283 A HA -0.022 4.130 4.320 -0.280 0.000 0.216 283 A C 0.645 178.171 177.584 -0.096 0.000 1.152 283 A CA 0.574 52.533 52.037 -0.131 0.000 0.708 283 A CB 0.152 19.141 19.000 -0.019 0.000 0.805 283 A HN 0.501 nan 8.150 nan 0.000 0.460 284 N N 0.983 119.647 118.700 -0.059 0.000 2.711 284 N HA 0.278 4.850 4.740 -0.280 0.000 0.263 284 N C -1.022 174.462 175.510 -0.044 0.000 1.667 284 N CA -0.342 52.680 53.050 -0.047 0.000 0.785 284 N CB 0.799 39.270 38.487 -0.026 0.000 1.231 284 N HN 0.356 nan 8.380 nan 0.000 0.503 285 L N -0.679 120.511 121.223 -0.055 0.000 2.601 285 L HA 0.310 4.482 4.340 -0.280 0.000 0.277 285 L C -2.105 174.733 176.870 -0.052 0.000 1.219 285 L CA -1.211 53.601 54.840 -0.047 0.000 0.915 285 L CB -0.893 41.137 42.059 -0.049 0.000 1.160 285 L HN -0.024 nan 8.230 nan 0.000 0.494 286 P HA 0.064 nan 4.420 nan 0.000 0.261 286 P C -2.062 175.198 177.300 -0.068 0.000 1.183 286 P CA -0.894 62.159 63.100 -0.079 0.000 0.761 286 P CB 0.143 31.776 31.700 -0.112 0.000 0.785 287 P HA -0.042 nan 4.420 nan 0.000 0.245 287 P C 1.006 178.277 177.300 -0.048 0.000 1.206 287 P CA 0.716 63.786 63.100 -0.049 0.000 0.781 287 P CB -0.238 31.436 31.700 -0.043 0.000 0.994 288 T N -2.717 111.801 114.554 -0.060 0.000 3.072 288 T HA 0.029 4.211 4.350 -0.280 0.000 0.266 288 T C 0.856 175.525 174.700 -0.050 0.000 1.127 288 T CA 0.140 62.207 62.100 -0.056 0.000 1.107 288 T CB -0.946 67.879 68.868 -0.072 0.000 0.910 288 T HN -0.000 nan 8.240 nan 0.000 0.513 289 L N 2.110 123.302 121.223 -0.051 0.000 2.410 289 L HA 0.476 4.648 4.340 -0.280 0.000 0.273 289 L C 1.064 177.916 176.870 -0.030 0.000 1.144 289 L CA -0.844 53.971 54.840 -0.041 0.000 0.863 289 L CB 0.088 42.123 42.059 -0.040 0.000 1.140 289 L HN 0.233 nan 8.230 nan 0.000 0.463 290 A N 3.826 126.632 122.820 -0.024 0.000 2.429 290 A HA 0.071 4.223 4.320 -0.280 0.000 0.242 290 A C 1.397 178.971 177.584 -0.016 0.000 1.088 290 A CA -0.106 51.920 52.037 -0.018 0.000 0.784 290 A CB 0.235 19.227 19.000 -0.014 0.000 1.038 290 A HN 0.933 nan 8.150 nan 0.000 0.501 291 K N 0.227 120.619 120.400 -0.014 0.000 2.059 291 K HA -0.216 3.936 4.320 -0.280 0.000 0.212 291 K C 2.166 178.759 176.600 -0.011 0.000 1.050 291 K CA 2.288 58.567 56.287 -0.013 0.000 0.927 291 K CB -0.211 32.283 32.500 -0.011 0.000 0.714 291 K HN 0.878 nan 8.250 nan 0.000 0.447 292 S N -0.099 115.595 115.700 -0.009 0.000 2.436 292 S HA -0.122 4.180 4.470 -0.280 0.000 0.228 292 S C 1.828 176.424 174.600 -0.007 0.000 1.014 292 S CA 0.684 58.879 58.200 -0.007 0.000 0.950 292 S CB -0.120 63.077 63.200 -0.005 0.000 0.784 292 S HN 0.391 nan 8.310 nan 0.000 0.504 293 Q N 0.853 120.648 119.800 -0.009 0.000 2.079 293 Q HA -0.001 4.171 4.340 -0.280 0.000 0.200 293 Q C 2.339 178.332 176.000 -0.012 0.000 0.974 293 Q CA 1.525 57.322 55.803 -0.010 0.000 0.840 293 Q CB -0.543 28.187 28.738 -0.013 0.000 0.898 293 Q HN 0.472 nan 8.270 nan 0.000 0.430 294 V N 0.689 120.594 119.914 -0.015 0.000 2.287 294 V HA -0.300 3.652 4.120 -0.280 0.000 0.248 294 V C 2.202 178.289 176.094 -0.011 0.000 1.053 294 V CA 2.077 64.368 62.300 -0.015 0.000 1.027 294 V CB -0.633 31.179 31.823 -0.018 0.000 0.646 294 V HN 0.313 nan 8.190 nan 0.000 0.447 295 S N 0.002 115.696 115.700 -0.010 0.000 2.370 295 S HA -0.202 4.100 4.470 -0.280 0.000 0.226 295 S C 2.216 176.810 174.600 -0.011 0.000 1.033 295 S CA 1.778 59.972 58.200 -0.009 0.000 1.011 295 S CB -0.326 62.868 63.200 -0.009 0.000 0.852 295 S HN 0.636 nan 8.310 nan 0.000 0.457 296 S N 1.014 116.709 115.700 -0.009 0.000 2.368 296 S HA -0.053 4.249 4.470 -0.280 0.000 0.225 296 S C 2.021 176.616 174.600 -0.008 0.000 1.030 296 S CA 1.010 59.205 58.200 -0.008 0.000 0.999 296 S CB -0.394 62.805 63.200 -0.002 0.000 0.844 296 S HN 0.316 nan 8.310 nan 0.000 0.459 297 V N 1.956 121.866 119.914 -0.006 0.000 2.307 297 V HA -0.140 3.812 4.120 -0.280 0.000 0.245 297 V C 2.526 178.612 176.094 -0.013 0.000 1.045 297 V CA 1.569 63.867 62.300 -0.003 0.000 1.024 297 V CB -0.550 31.270 31.823 -0.004 0.000 0.651 297 V HN 0.370 nan 8.190 nan 0.000 0.449 298 R N -0.011 120.482 120.500 -0.012 0.000 2.081 298 R HA -0.173 3.999 4.340 -0.280 0.000 0.235 298 R C 2.407 178.687 176.300 -0.034 0.000 1.131 298 R CA 1.499 57.592 56.100 -0.011 0.000 0.960 298 R CB -0.299 30.003 30.300 0.003 0.000 0.856 298 R HN 0.506 nan 8.270 nan 0.000 0.436 299 K N 0.221 120.600 120.400 -0.036 0.000 2.097 299 K HA -0.124 4.028 4.320 -0.280 0.000 0.206 299 K C 1.749 178.294 176.600 -0.092 0.000 1.049 299 K CA 1.700 57.955 56.287 -0.054 0.000 0.933 299 K CB -0.164 32.309 32.500 -0.043 0.000 0.717 299 K HN 0.280 nan 8.250 nan 0.000 0.442 300 N N 0.639 119.291 118.700 -0.081 0.000 2.142 300 N HA -0.137 4.435 4.740 -0.280 0.000 0.186 300 N C 1.671 177.104 175.510 -0.128 0.000 1.023 300 N CA 0.467 53.445 53.050 -0.120 0.000 0.852 300 N CB -0.061 38.430 38.487 0.007 0.000 0.998 300 N HN -0.017 nan 8.380 nan 0.000 0.424 301 L N 2.222 123.388 121.223 -0.094 0.000 2.013 301 L HA -0.231 3.941 4.340 -0.280 0.000 0.212 301 L C 2.143 178.889 176.870 -0.207 0.000 1.073 301 L CA 1.806 56.528 54.840 -0.197 0.000 0.753 301 L CB -0.534 41.430 42.059 -0.159 0.000 0.890 301 L HN 0.090 nan 8.230 nan 0.000 0.432 302 K N -0.822 119.492 120.400 -0.143 0.000 2.026 302 K HA -0.231 3.921 4.320 -0.280 0.000 0.208 302 K C 2.250 178.768 176.600 -0.136 0.000 1.048 302 K CA 1.954 58.169 56.287 -0.120 0.000 0.929 302 K CB -0.415 32.034 32.500 -0.085 0.000 0.713 302 K HN 0.370 nan 8.250 nan 0.000 0.439 303 L N 1.133 122.237 121.223 -0.198 0.000 2.012 303 L HA -0.219 3.953 4.340 -0.280 0.000 0.210 303 L C 2.325 179.043 176.870 -0.254 0.000 1.073 303 L CA 1.800 56.487 54.840 -0.254 0.000 0.748 303 L CB -0.468 41.369 42.059 -0.370 0.000 0.891 303 L HN 0.335 nan 8.230 nan 0.000 0.431 304 H N -0.557 118.464 119.070 -0.081 0.000 2.389 304 H HA -0.081 4.304 4.556 -0.284 0.000 0.299 304 H C 2.402 177.734 175.328 0.007 0.000 1.081 304 H CA 1.759 57.781 56.048 -0.044 0.000 1.345 304 H CB -0.332 29.381 29.762 -0.082 0.000 1.393 304 H HN 0.379 nan 8.280 nan 0.000 0.520 305 L N 0.290 121.523 121.223 0.017 0.000 2.042 305 L HA -0.196 3.976 4.340 -0.280 0.000 0.210 305 L C 2.568 179.480 176.870 0.070 0.000 1.076 305 L CA 0.902 55.779 54.840 0.062 0.000 0.749 305 L CB -0.389 41.654 42.059 -0.028 0.000 0.893 305 L HN 0.163 nan 8.230 nan 0.000 0.432 306 L N -1.468 119.770 121.223 0.025 0.000 2.093 306 L HA -0.211 3.961 4.340 -0.280 0.000 0.208 306 L C 2.788 179.695 176.870 0.061 0.000 1.085 306 L CA 1.192 56.050 54.840 0.030 0.000 0.755 306 L CB -0.441 41.618 42.059 -0.000 0.000 0.904 306 L HN 0.240 nan 8.230 nan 0.000 0.435 307 S N -0.502 115.244 115.700 0.076 0.000 2.368 307 S HA -0.135 4.167 4.470 -0.280 0.000 0.224 307 S C 1.929 176.611 174.600 0.138 0.000 1.029 307 S CA 1.222 59.487 58.200 0.108 0.000 0.988 307 S CB -0.074 63.210 63.200 0.141 0.000 0.838 307 S HN 0.184 nan 8.310 nan 0.000 0.462 308 V N 2.014 122.019 119.914 0.150 0.000 2.515 308 V HA -0.067 3.885 4.120 -0.280 0.000 0.250 308 V C 2.369 178.551 176.094 0.146 0.000 1.058 308 V CA 1.449 63.828 62.300 0.132 0.000 1.064 308 V CB -0.675 31.218 31.823 0.116 0.000 0.675 308 V HN 0.459 nan 8.190 nan 0.000 0.461 309 L N 0.456 121.756 121.223 0.128 0.000 2.042 309 L HA -0.187 3.984 4.340 -0.280 0.000 0.210 309 L C 2.317 179.259 176.870 0.120 0.000 1.076 309 L CA 1.986 56.897 54.840 0.118 0.000 0.749 309 L CB -0.703 41.407 42.059 0.085 0.000 0.893 309 L HN 0.207 nan 8.230 nan 0.000 0.432 310 K N -1.428 119.040 120.400 0.113 0.000 2.362 310 K HA -0.141 4.011 4.320 -0.280 0.000 0.200 310 K C 0.459 177.126 176.600 0.111 0.000 1.046 310 K CA 0.132 56.474 56.287 0.092 0.000 0.952 310 K CB -0.293 32.252 32.500 0.074 0.000 0.753 310 K HN 0.398 nan 8.250 nan 0.000 0.466 311 H N 1.065 120.170 119.070 0.057 0.000 2.646 311 H HA 0.051 4.439 4.556 -0.280 0.000 0.325 311 H C -2.069 173.294 175.328 0.058 0.000 1.075 311 H CA -1.945 54.136 56.048 0.055 0.000 1.421 311 H CB 1.636 31.434 29.762 0.060 0.000 1.461 311 H HN -0.134 nan 8.280 nan 0.000 0.525 312 P HA -0.093 nan 4.420 nan 0.000 0.221 312 P C 0.702 178.092 177.300 0.150 0.000 1.145 312 P CA 1.386 64.476 63.100 -0.016 0.000 0.795 312 P CB 0.121 31.751 31.700 -0.116 0.000 0.775 313 A N -0.346 122.723 122.820 0.415 0.000 2.278 313 A HA 0.065 4.217 4.320 -0.280 0.000 0.212 313 A C 1.893 179.656 177.584 0.298 0.000 1.213 313 A CA 0.738 52.970 52.037 0.326 0.000 0.840 313 A CB -0.981 18.228 19.000 0.349 0.000 0.866 313 A HN 0.284 nan 8.150 nan 0.000 0.489 314 S N -0.976 114.901 115.700 0.295 0.000 2.593 314 S HA 0.067 4.369 4.470 -0.280 0.000 0.217 314 S C 1.409 176.149 174.600 0.233 0.000 0.966 314 S CA 0.261 58.651 58.200 0.318 0.000 0.914 314 S CB -0.460 62.884 63.200 0.239 0.000 0.776 314 S HN 0.235 nan 8.310 nan 0.000 0.523 315 L N 2.269 123.570 121.223 0.130 0.000 2.051 315 L HA -0.122 4.049 4.340 -0.280 0.000 0.214 315 L C 2.656 179.496 176.870 -0.050 0.000 1.076 315 L CA 2.108 56.972 54.840 0.039 0.000 0.758 315 L CB -0.596 41.474 42.059 0.017 0.000 0.890 315 L HN 0.484 nan 8.230 nan 0.000 0.433 316 E N -1.738 118.347 120.200 -0.193 0.000 2.482 316 E HA -0.120 4.062 4.350 -0.280 0.000 0.196 316 E C 0.927 177.091 176.600 -0.725 0.000 1.047 316 E CA 0.333 56.423 56.400 -0.517 0.000 0.869 316 E CB 0.138 29.348 29.700 -0.816 0.000 0.836 316 E HN 0.551 nan 8.360 nan 0.000 0.520 317 F N -0.579 119.387 119.950 0.026 0.000 2.729 317 F HA 0.201 4.559 4.527 -0.281 0.000 0.315 317 F C 1.843 177.661 175.800 0.029 0.000 1.102 317 F CA -0.456 57.560 58.000 0.026 0.000 1.204 317 F CB 0.405 39.420 39.000 0.025 0.000 1.052 317 F HN -0.021 nan 8.300 nan 0.000 0.551 318 Q N 1.360 121.237 119.800 0.128 0.000 2.119 318 Q HA -0.142 4.029 4.340 -0.280 0.000 0.201 318 Q C 2.294 178.339 176.000 0.077 0.000 0.972 318 Q CA 1.677 57.541 55.803 0.102 0.000 0.847 318 Q CB 0.049 28.825 28.738 0.063 0.000 0.903 318 Q HN 0.425 nan 8.270 nan 0.000 0.433 319 A N 0.597 123.452 122.820 0.057 0.000 1.898 319 A HA -0.218 3.934 4.320 -0.280 0.000 0.216 319 A C 1.942 179.561 177.584 0.059 0.000 1.181 319 A CA 1.490 53.555 52.037 0.045 0.000 0.620 319 A CB -0.492 18.526 19.000 0.029 0.000 0.819 319 A HN 0.514 nan 8.150 nan 0.000 0.442 320 Q N -0.484 119.368 119.800 0.086 0.000 2.084 320 Q HA -0.100 4.072 4.340 -0.280 0.000 0.202 320 Q C 1.987 178.034 176.000 0.078 0.000 0.978 320 Q CA 1.625 57.484 55.803 0.093 0.000 0.844 320 Q CB -0.335 28.488 28.738 0.140 0.000 0.898 320 Q HN 0.735 nan 8.270 nan 0.000 0.426 321 I N 0.143 120.773 120.570 0.101 0.000 2.226 321 I HA -0.264 3.738 4.170 -0.280 0.000 0.245 321 I C 2.177 178.316 176.117 0.037 0.000 1.100 321 I CA 1.123 62.470 61.300 0.079 0.000 1.374 321 I CB -0.316 37.747 38.000 0.106 0.000 1.057 321 I HN 0.198 nan 8.210 nan 0.000 0.413 322 T N -0.044 114.535 114.554 0.040 0.000 2.720 322 T HA -0.180 4.002 4.350 -0.280 0.000 0.268 322 T C 1.930 176.632 174.700 0.004 0.000 1.037 322 T CA 2.076 64.189 62.100 0.021 0.000 1.144 322 T CB -0.334 68.550 68.868 0.026 0.000 0.864 322 T HN 0.369 nan 8.240 nan 0.000 0.444 323 T N 2.564 117.123 114.554 0.008 0.000 2.674 323 T HA 0.039 4.221 4.350 -0.280 0.000 0.265 323 T C 2.005 176.677 174.700 -0.046 0.000 1.039 323 T CA 0.842 62.942 62.100 -0.001 0.000 1.150 323 T CB -0.484 68.395 68.868 0.019 0.000 0.864 323 T HN 0.240 nan 8.240 nan 0.000 0.427 324 L N 0.475 121.641 121.223 -0.096 0.000 2.013 324 L HA -0.141 4.031 4.340 -0.280 0.000 0.212 324 L C 2.571 179.317 176.870 -0.208 0.000 1.073 324 L CA 1.476 56.154 54.840 -0.270 0.000 0.753 324 L CB -0.797 41.112 42.059 -0.250 0.000 0.890 324 L HN 0.282 nan 8.230 nan 0.000 0.432 325 L N -0.914 120.249 121.223 -0.101 0.000 2.046 325 L HA -0.201 3.971 4.340 -0.280 0.000 0.208 325 L C 2.539 179.381 176.870 -0.046 0.000 1.077 325 L CA 0.866 55.666 54.840 -0.066 0.000 0.747 325 L CB -0.441 41.599 42.059 -0.031 0.000 0.896 325 L HN 0.057 nan 8.230 nan 0.000 0.432 326 V N -0.466 119.429 119.914 -0.031 0.000 2.343 326 V HA -0.300 3.652 4.120 -0.280 0.000 0.247 326 V C 2.039 178.133 176.094 0.001 0.000 1.051 326 V CA 1.908 64.202 62.300 -0.010 0.000 1.036 326 V CB -0.500 31.324 31.823 0.001 0.000 0.654 326 V HN 0.409 nan 8.190 nan 0.000 0.451 327 D N 0.020 120.419 120.400 -0.000 0.000 2.182 327 D HA -0.103 4.369 4.640 -0.280 0.000 0.201 327 D C 1.769 178.115 176.300 0.077 0.000 0.986 327 D CA 1.076 55.112 54.000 0.060 0.000 0.847 327 D CB -0.175 40.702 40.800 0.128 0.000 0.942 327 D HN 0.352 nan 8.370 nan 0.000 0.467 328 L N -0.887 120.347 121.223 0.018 0.000 2.627 328 L HA 0.169 4.341 4.340 -0.280 0.000 0.233 328 L C 1.435 178.310 176.870 0.008 0.000 1.144 328 L CA 0.319 55.171 54.840 0.021 0.000 0.892 328 L CB -0.124 41.922 42.059 -0.023 0.000 1.039 328 L HN 0.138 nan 8.230 nan 0.000 0.442 329 G N -0.231 108.574 108.800 0.008 0.000 2.148 329 G HA2 -0.272 3.520 3.960 -0.280 0.000 0.254 329 G HA3 -0.272 3.520 3.960 -0.280 0.000 0.254 329 G C 0.367 175.264 174.900 -0.004 0.000 0.981 329 G CA 0.328 45.430 45.100 0.004 0.000 0.670 329 G HN 0.297 nan 8.290 nan 0.000 0.528 330 T N 2.911 117.459 114.554 -0.011 0.000 2.829 330 T HA 0.407 4.588 4.350 -0.280 0.000 0.293 330 T C -1.724 172.972 174.700 -0.006 0.000 0.970 330 T CA -0.083 62.009 62.100 -0.012 0.000 1.168 330 T CB 1.164 70.022 68.868 -0.018 0.000 0.911 330 T HN 0.185 nan 8.240 nan 0.000 0.535 331 P HA 0.120 nan 4.420 nan 0.000 0.268 331 P C 0.831 178.131 177.300 -0.000 0.000 1.205 331 P CA -0.273 62.826 63.100 -0.002 0.000 0.771 331 P CB 0.569 32.268 31.700 -0.002 0.000 0.858 332 Q N 3.344 123.145 119.800 0.002 0.000 2.096 332 Q HA -0.242 3.930 4.340 -0.280 0.000 0.208 332 Q C 2.018 178.020 176.000 0.004 0.000 0.993 332 Q CA 2.672 58.477 55.803 0.004 0.000 0.862 332 Q CB -1.160 27.581 28.738 0.004 0.000 0.915 332 Q HN 0.575 nan 8.270 nan 0.000 0.416 333 A N -0.166 122.656 122.820 0.003 0.000 1.969 333 A HA -0.192 3.960 4.320 -0.280 0.000 0.218 333 A C 1.982 179.567 177.584 0.003 0.000 1.169 333 A CA 1.584 53.623 52.037 0.003 0.000 0.635 333 A CB -0.565 18.436 19.000 0.002 0.000 0.810 333 A HN 0.545 nan 8.150 nan 0.000 0.445 334 E N -0.279 119.921 120.200 0.001 0.000 2.152 334 E HA -0.110 4.072 4.350 -0.280 0.000 0.192 334 E C 1.772 178.374 176.600 0.003 0.000 0.983 334 E CA 0.791 57.191 56.400 -0.000 0.000 0.818 334 E CB -0.159 29.538 29.700 -0.004 0.000 0.758 334 E HN 0.687 nan 8.360 nan 0.000 0.467 335 I N 0.931 121.503 120.570 0.004 0.000 2.142 335 I HA -0.260 3.741 4.170 -0.280 0.000 0.240 335 I C 2.586 178.710 176.117 0.013 0.000 1.078 335 I CA 1.132 62.437 61.300 0.009 0.000 1.343 335 I CB -0.346 37.659 38.000 0.009 0.000 1.046 335 I HN 0.142 nan 8.210 nan 0.000 0.405 336 A N 0.521 123.347 122.820 0.011 0.000 1.948 336 A HA -0.280 3.872 4.320 -0.280 0.000 0.220 336 A C 2.393 179.984 177.584 0.012 0.000 1.177 336 A CA 1.913 53.957 52.037 0.012 0.000 0.636 336 A CB -0.749 18.257 19.000 0.009 0.000 0.815 336 A HN 0.349 nan 8.150 nan 0.000 0.449 337 R N -0.009 120.496 120.500 0.009 0.000 2.159 337 R HA -0.073 4.099 4.340 -0.280 0.000 0.237 337 R C 0.449 176.757 176.300 0.012 0.000 1.131 337 R CA 1.443 57.548 56.100 0.009 0.000 0.982 337 R CB -0.187 30.116 30.300 0.006 0.000 0.868 337 R HN 0.578 nan 8.270 nan 0.000 0.453 338 N N -0.044 118.666 118.700 0.016 0.000 2.376 338 N HA 0.001 4.573 4.740 -0.280 0.000 0.249 338 N C 0.103 175.632 175.510 0.030 0.000 1.140 338 N CA -0.098 52.966 53.050 0.023 0.000 0.870 338 N CB 0.686 39.188 38.487 0.025 0.000 1.124 338 N HN 0.168 nan 8.380 nan 0.000 0.505 339 M N 0.913 120.528 119.600 0.025 0.000 2.018 339 M HA 0.239 4.550 4.480 -0.280 0.000 0.190 339 M C -1.643 174.673 176.300 0.026 0.000 1.341 339 M CA 0.602 55.920 55.300 0.029 0.000 1.140 339 M CB -0.508 32.106 32.600 0.024 0.000 0.956 339 M HN -0.058 nan 8.290 nan 0.000 0.429 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 63.107 63.100 0.011 0.000 0.800 340 P CB 0.000 31.705 31.700 0.008 0.000 0.726