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 1fqv_1_C DATA FIRST_RESID 107 DATA SEQUENCE VSWDSLPDEL LLGIFSCLCL PELLKVSGVC KRWYRLASDE SLWQTLDLTG DATA SEQUENCE KNLHPDVTGR LLSQGVIAFR CPRSFMDQPL AEHFSPFRVQ HMDLSNSVIE DATA SEQUENCE VSTLHGILSQ CSKLQNLSLE GLRLSDPIVN TLAKNSNLVR LNLSGCSGFS DATA SEQUENCE EFALQTLLSS CSRLDELNLS WCFDFTEKHV QVAVAHVSET ITQLNLSGYR DATA SEQUENCE KNLQKSDLST LVRRCPNLVH LDLSDSVMLK NDCFQEFFQL NYLQHLSLSR DATA SEQUENCE CYDIIPETLL ELGEIPTLKT LQVFGIVPDG TLQLLKEALP HLQINCSHFT DATA SEQUENCE TIARPTIGNK KNQEIWGIKC RLTLQ 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 107 V HA 0.000 nan 4.120 nan 0.000 0.244 107 V C 0.000 176.138 176.094 0.074 0.000 1.182 107 V CA 0.000 62.308 62.300 0.014 0.000 1.235 107 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 108 S N 0.189 115.923 115.700 0.056 0.000 2.549 108 S HA 0.512 4.998 4.470 0.028 0.000 0.297 108 S C -0.483 174.208 174.600 0.151 0.000 1.115 108 S CA -0.396 57.899 58.200 0.159 0.000 1.059 108 S CB 1.541 64.809 63.200 0.112 0.000 1.046 108 S HN 0.771 nan 8.310 nan 0.000 0.506 109 W N 0.549 121.903 121.300 0.090 0.000 3.114 109 W HA 0.195 4.872 4.660 0.027 0.000 0.279 109 W C 1.540 178.156 176.519 0.162 0.000 1.277 109 W CA -0.421 57.002 57.345 0.130 0.000 1.630 109 W CB -0.159 29.417 29.460 0.194 0.000 1.087 109 W HN 0.643 nan 8.180 nan 0.000 0.637 110 D N 0.043 120.656 120.400 0.355 0.000 2.403 110 D HA -0.121 4.535 4.640 0.028 0.000 0.227 110 D C 1.801 178.212 176.300 0.185 0.000 0.995 110 D CA 1.382 55.558 54.000 0.293 0.000 0.928 110 D CB -0.075 40.843 40.800 0.197 0.000 0.887 110 D HN 0.119 nan 8.370 nan 0.000 0.529 111 S N -0.876 114.905 115.700 0.135 0.000 2.575 111 S HA 0.093 4.579 4.470 0.028 0.000 0.215 111 S C 0.613 175.239 174.600 0.044 0.000 0.966 111 S CA -0.687 57.550 58.200 0.063 0.000 0.911 111 S CB 0.065 63.275 63.200 0.017 0.000 0.780 111 S HN 0.111 nan 8.310 nan 0.000 0.514 112 L N 2.927 124.202 121.223 0.088 0.000 2.371 112 L HA 0.510 4.866 4.340 0.028 0.000 0.272 112 L C -2.628 174.261 176.870 0.031 0.000 1.124 112 L CA -1.990 52.884 54.840 0.057 0.000 0.816 112 L CB 0.102 42.245 42.059 0.140 0.000 1.129 112 L HN -0.056 nan 8.230 nan 0.000 0.448 113 P HA 0.029 nan 4.420 nan 0.000 0.265 113 P C -0.202 177.073 177.300 -0.041 0.000 1.187 113 P CA 0.095 63.187 63.100 -0.015 0.000 0.766 113 P CB 0.528 32.215 31.700 -0.021 0.000 0.820 114 D N 1.370 121.749 120.400 -0.036 0.000 2.158 114 D HA -0.179 4.477 4.640 0.028 0.000 0.197 114 D C 1.400 177.641 176.300 -0.099 0.000 0.995 114 D CA 1.454 55.416 54.000 -0.064 0.000 0.846 114 D CB -0.039 40.745 40.800 -0.027 0.000 0.941 114 D HN 0.444 nan 8.370 nan 0.000 0.456 115 E N -0.462 119.697 120.200 -0.068 0.000 2.204 115 E HA -0.047 4.320 4.350 0.028 0.000 0.194 115 E C 2.025 178.569 176.600 -0.094 0.000 0.989 115 E CA 0.418 56.777 56.400 -0.068 0.000 0.824 115 E CB -0.079 29.597 29.700 -0.040 0.000 0.756 115 E HN 0.354 nan 8.360 nan 0.000 0.477 116 L N -0.376 120.788 121.223 -0.097 0.000 2.209 116 L HA 0.017 4.373 4.340 0.028 0.000 0.207 116 L C 2.130 178.884 176.870 -0.193 0.000 1.094 116 L CA 0.398 55.179 54.840 -0.098 0.000 0.790 116 L CB -0.219 41.815 42.059 -0.043 0.000 0.932 116 L HN 0.137 nan 8.230 nan 0.000 0.447 117 L N -0.236 120.798 121.223 -0.316 0.000 2.083 117 L HA -0.215 4.142 4.340 0.028 0.000 0.209 117 L C 2.498 178.861 176.870 -0.845 0.000 1.083 117 L CA 1.164 55.588 54.840 -0.693 0.000 0.752 117 L CB -0.320 41.203 42.059 -0.894 0.000 0.899 117 L HN 0.287 nan 8.230 nan 0.000 0.433 118 L N -0.729 120.197 121.223 -0.495 0.000 2.083 118 L HA -0.156 4.201 4.340 0.028 0.000 0.209 118 L C 2.628 179.405 176.870 -0.155 0.000 1.083 118 L CA 1.334 56.007 54.840 -0.278 0.000 0.752 118 L CB -1.150 40.828 42.059 -0.135 0.000 0.899 118 L HN 0.329 nan 8.230 nan 0.000 0.433 119 G N 0.446 109.157 108.800 -0.147 0.000 2.421 119 G HA2 -0.205 3.772 3.960 0.028 0.000 0.216 119 G HA3 -0.205 3.772 3.960 0.028 0.000 0.216 119 G C 1.580 176.443 174.900 -0.060 0.000 1.171 119 G CA 0.621 45.674 45.100 -0.079 0.000 0.775 119 G HN 0.273 nan 8.290 nan 0.000 0.543 120 I N -0.154 120.355 120.570 -0.102 0.000 2.179 120 I HA -0.130 4.056 4.170 0.028 0.000 0.242 120 I C 2.563 178.735 176.117 0.092 0.000 1.088 120 I CA 1.006 62.285 61.300 -0.036 0.000 1.357 120 I CB -0.380 37.562 38.000 -0.097 0.000 1.051 120 I HN 0.150 nan 8.210 nan 0.000 0.409 121 F N 1.128 120.960 119.950 -0.195 0.000 2.171 121 F HA -0.236 4.307 4.527 0.027 0.000 0.300 121 F C 2.932 178.639 175.800 -0.154 0.000 1.090 121 F CA 0.965 58.850 58.000 -0.191 0.000 1.293 121 F CB -0.385 38.492 39.000 -0.205 0.000 1.013 121 F HN 0.220 nan 8.300 nan 0.000 0.486 122 S N -1.015 114.722 115.700 0.062 0.000 2.469 122 S HA -0.180 4.306 4.470 0.028 0.000 0.238 122 S C 1.539 176.116 174.600 -0.039 0.000 0.998 122 S CA 0.993 59.180 58.200 -0.021 0.000 0.957 122 S CB -1.145 62.037 63.200 -0.029 0.000 0.764 122 S HN 0.404 nan 8.310 nan 0.000 0.514 123 C N 1.205 120.494 119.300 -0.017 0.000 2.618 123 C HA 0.465 4.942 4.460 0.028 0.000 0.264 123 C C 0.828 175.792 174.990 -0.043 0.000 1.334 123 C CA -0.703 58.298 59.018 -0.028 0.000 1.731 123 C CB -1.486 26.246 27.740 -0.013 0.000 1.852 123 C HN 0.548 nan 8.230 nan 0.000 0.566 124 L N 1.389 122.577 121.223 -0.059 0.000 2.307 124 L HA 0.353 4.709 4.340 0.028 0.000 0.282 124 L C 0.677 177.473 176.870 -0.123 0.000 1.051 124 L CA -0.460 54.325 54.840 -0.090 0.000 0.804 124 L CB 0.452 42.435 42.059 -0.126 0.000 1.197 124 L HN 0.348 nan 8.230 nan 0.000 0.431 125 C N 1.396 120.632 119.300 -0.106 0.000 2.595 125 C HA 0.194 4.671 4.460 0.028 0.000 0.384 125 C C 1.892 176.799 174.990 -0.139 0.000 1.289 125 C CA -0.920 58.029 59.018 -0.115 0.000 2.372 125 C CB 0.499 28.191 27.740 -0.079 0.000 2.593 125 C HN 0.913 nan 8.230 nan 0.000 0.639 126 L N 2.851 123.981 121.223 -0.155 0.000 2.011 126 L HA -0.116 4.240 4.340 0.028 0.000 0.225 126 L C -0.047 176.774 176.870 -0.081 0.000 1.084 126 L CA 3.074 57.819 54.840 -0.157 0.000 0.791 126 L CB -1.638 40.355 42.059 -0.109 0.000 0.898 126 L HN 0.743 nan 8.230 nan 0.000 0.440 127 P HA -0.180 nan 4.420 nan 0.000 0.217 127 P C 1.278 178.556 177.300 -0.036 0.000 1.150 127 P CA 1.544 64.631 63.100 -0.022 0.000 0.832 127 P CB 0.050 31.741 31.700 -0.016 0.000 0.787 128 E N -0.112 120.050 120.200 -0.062 0.000 2.077 128 E HA -0.126 4.240 4.350 0.028 0.000 0.193 128 E C 2.004 178.530 176.600 -0.122 0.000 0.989 128 E CA 0.597 56.952 56.400 -0.075 0.000 0.800 128 E CB -1.286 28.366 29.700 -0.081 0.000 0.746 128 E HN 0.089 nan 8.360 nan 0.000 0.452 129 L N 0.073 121.200 121.223 -0.160 0.000 2.131 129 L HA -0.096 4.261 4.340 0.028 0.000 0.210 129 L C 1.781 178.574 176.870 -0.128 0.000 1.092 129 L CA 1.506 56.209 54.840 -0.229 0.000 0.759 129 L CB -0.189 41.724 42.059 -0.244 0.000 0.903 129 L HN 0.170 nan 8.230 nan 0.000 0.435 130 L N -0.843 120.360 121.223 -0.032 0.000 2.240 130 L HA -0.130 4.226 4.340 0.028 0.000 0.211 130 L C 2.534 179.413 176.870 0.015 0.000 1.106 130 L CA 0.886 55.743 54.840 0.028 0.000 0.793 130 L CB -0.603 41.497 42.059 0.068 0.000 0.927 130 L HN 0.332 nan 8.230 nan 0.000 0.446 131 K N 0.952 121.346 120.400 -0.009 0.000 1.984 131 K HA -0.158 4.179 4.320 0.028 0.000 0.209 131 K C 2.109 178.729 176.600 0.034 0.000 1.046 131 K CA 1.975 58.269 56.287 0.011 0.000 0.934 131 K CB -0.133 32.367 32.500 -0.001 0.000 0.717 131 K HN 0.231 nan 8.250 nan 0.000 0.438 132 V N 0.447 120.362 119.914 0.002 0.000 2.469 132 V HA -0.214 3.922 4.120 0.028 0.000 0.251 132 V C 2.197 178.408 176.094 0.194 0.000 1.064 132 V CA 2.315 64.687 62.300 0.120 0.000 1.066 132 V CB -1.207 30.532 31.823 -0.139 0.000 0.667 132 V HN 0.469 nan 8.190 nan 0.000 0.461 133 S N 1.151 116.887 115.700 0.059 0.000 2.493 133 S HA 0.034 4.520 4.470 0.028 0.000 0.243 133 S C 1.654 176.437 174.600 0.305 0.000 0.991 133 S CA 1.161 59.446 58.200 0.142 0.000 0.957 133 S CB -0.769 62.423 63.200 -0.014 0.000 0.756 133 S HN 1.001 nan 8.310 nan 0.000 0.521 134 G N 0.059 108.987 108.800 0.213 0.000 3.605 134 G HA2 0.441 4.418 3.960 0.028 0.000 0.277 134 G HA3 0.441 4.418 3.960 0.028 0.000 0.277 134 G C 0.763 175.715 174.900 0.088 0.000 1.093 134 G CA 0.078 45.282 45.100 0.174 0.000 0.821 134 G HN 0.387 nan 8.290 nan 0.000 0.532 135 V N 0.397 120.359 119.914 0.079 0.000 2.300 135 V HA 0.084 4.220 4.120 0.028 0.000 0.241 135 V C 1.526 177.539 176.094 -0.136 0.000 1.034 135 V CA 1.343 63.574 62.300 -0.115 0.000 1.021 135 V CB -0.356 31.229 31.823 -0.397 0.000 0.662 135 V HN 0.653 nan 8.190 nan 0.000 0.458 136 C N -1.818 117.438 119.300 -0.073 0.000 3.171 136 C HA 0.504 4.981 4.460 0.028 0.000 0.308 136 C C 1.291 176.364 174.990 0.139 0.000 1.334 136 C CA -1.149 57.852 59.018 -0.029 0.000 1.473 136 C CB 1.661 29.319 27.740 -0.137 0.000 1.866 136 C HN 0.384 nan 8.230 nan 0.000 0.465 137 K N 0.267 120.727 120.400 0.101 0.000 2.160 137 K HA -0.180 4.156 4.320 0.028 0.000 0.206 137 K C 2.337 179.092 176.600 0.259 0.000 1.047 137 K CA 1.887 58.254 56.287 0.133 0.000 0.930 137 K CB -0.157 32.375 32.500 0.053 0.000 0.720 137 K HN 0.717 nan 8.250 nan 0.000 0.450 138 R N 0.245 120.910 120.500 0.275 0.000 2.061 138 R HA -0.164 4.193 4.340 0.028 0.000 0.230 138 R C 1.890 178.482 176.300 0.487 0.000 1.140 138 R CA 1.693 57.996 56.100 0.339 0.000 0.940 138 R CB -0.239 30.270 30.300 0.348 0.000 0.839 138 R HN 0.208 nan 8.270 nan 0.000 0.429 139 W N 0.201 121.655 121.300 0.258 0.000 2.325 139 W HA -0.239 4.438 4.660 0.028 0.000 0.299 139 W C 2.182 178.911 176.519 0.350 0.000 1.215 139 W CA 1.220 58.803 57.345 0.398 0.000 1.244 139 W CB -1.158 28.527 29.460 0.376 0.000 1.140 139 W HN 0.285 nan 8.180 nan 0.000 0.523 140 Y N 1.092 121.619 120.300 0.378 0.000 2.181 140 Y HA -0.246 4.320 4.550 0.028 0.000 0.288 140 Y C 2.472 178.490 175.900 0.198 0.000 1.146 140 Y CA 2.212 60.450 58.100 0.229 0.000 1.164 140 Y CB -0.503 38.048 38.460 0.153 0.000 0.982 140 Y HN -0.138 nan 8.280 nan 0.000 0.515 141 R N -0.082 120.655 120.500 0.394 0.000 2.070 141 R HA -0.155 4.202 4.340 0.028 0.000 0.232 141 R C 2.313 178.713 176.300 0.166 0.000 1.138 141 R CA 1.992 58.243 56.100 0.252 0.000 0.936 141 R CB -0.776 29.661 30.300 0.227 0.000 0.839 141 R HN 0.365 nan 8.270 nan 0.000 0.429 142 L N 0.492 121.846 121.223 0.218 0.000 2.046 142 L HA -0.137 4.220 4.340 0.028 0.000 0.208 142 L C 2.643 179.701 176.870 0.314 0.000 1.077 142 L CA 1.151 56.114 54.840 0.206 0.000 0.747 142 L CB -0.686 41.432 42.059 0.099 0.000 0.896 142 L HN 0.272 nan 8.230 nan 0.000 0.432 143 A N -0.972 122.056 122.820 0.347 0.000 2.186 143 A HA -0.143 4.194 4.320 0.028 0.000 0.219 143 A C 2.190 179.955 177.584 0.301 0.000 1.159 143 A CA 1.836 53.994 52.037 0.202 0.000 0.680 143 A CB -0.331 18.646 19.000 -0.039 0.000 0.787 143 A HN 0.407 nan 8.150 nan 0.000 0.467 144 S N -0.260 115.544 115.700 0.173 0.000 2.578 144 S HA 0.072 4.558 4.470 0.028 0.000 0.231 144 S C 0.256 174.936 174.600 0.135 0.000 0.994 144 S CA -0.578 57.661 58.200 0.066 0.000 0.956 144 S CB -0.078 62.991 63.200 -0.218 0.000 0.870 144 S HN 0.678 nan 8.310 nan 0.000 0.494 145 D N 2.381 122.918 120.400 0.229 0.000 2.506 145 D HA -0.045 4.611 4.640 0.028 0.000 0.234 145 D C 0.888 177.337 176.300 0.248 0.000 1.143 145 D CA 0.493 54.600 54.000 0.179 0.000 0.871 145 D CB 0.737 41.622 40.800 0.142 0.000 1.190 145 D HN 0.295 nan 8.370 nan 0.000 0.459 146 E N 1.287 121.579 120.200 0.154 0.000 2.118 146 E HA -0.213 4.154 4.350 0.028 0.000 0.195 146 E C 2.021 178.719 176.600 0.162 0.000 0.992 146 E CA 1.448 57.943 56.400 0.158 0.000 0.804 146 E CB -0.035 29.720 29.700 0.091 0.000 0.741 146 E HN 0.581 nan 8.360 nan 0.000 0.458 147 S N 1.244 117.012 115.700 0.114 0.000 2.383 147 S HA -0.142 4.345 4.470 0.028 0.000 0.229 147 S C 2.048 176.677 174.600 0.048 0.000 1.030 147 S CA 0.868 59.109 58.200 0.068 0.000 1.002 147 S CB -0.474 62.750 63.200 0.040 0.000 0.829 147 S HN 0.200 nan 8.310 nan 0.000 0.467 148 L N -1.775 119.490 121.223 0.069 0.000 2.313 148 L HA 0.144 4.501 4.340 0.028 0.000 0.214 148 L C 1.381 178.066 176.870 -0.309 0.000 1.119 148 L CA 0.597 55.373 54.840 -0.106 0.000 0.809 148 L CB -0.381 41.610 42.059 -0.114 0.000 0.933 148 L HN 0.396 nan 8.230 nan 0.000 0.449 149 W N -0.454 120.839 121.300 -0.011 0.000 2.926 149 W HA 0.202 4.878 4.660 0.027 0.000 0.419 149 W C 1.968 178.481 176.519 -0.009 0.000 0.993 149 W CA -0.509 56.825 57.345 -0.019 0.000 2.025 149 W CB -0.103 29.332 29.460 -0.041 0.000 1.152 149 W HN 0.053 nan 8.180 nan 0.000 0.659 150 Q N 0.225 120.100 119.800 0.125 0.000 2.096 150 Q HA -0.111 4.246 4.340 0.028 0.000 0.204 150 Q C 0.908 176.967 176.000 0.098 0.000 0.982 150 Q CA 1.636 57.499 55.803 0.101 0.000 0.850 150 Q CB -0.178 28.595 28.738 0.058 0.000 0.901 150 Q HN 0.127 nan 8.270 nan 0.000 0.422 151 T N -1.204 113.387 114.554 0.062 0.000 2.864 151 T HA 0.553 4.919 4.350 0.028 0.000 0.299 151 T C -0.987 173.755 174.700 0.069 0.000 1.011 151 T CA -0.843 61.298 62.100 0.068 0.000 0.975 151 T CB 1.305 70.185 68.868 0.020 0.000 0.962 151 T HN -0.029 nan 8.240 nan 0.000 0.448 152 L N 2.710 124.033 121.223 0.166 0.000 2.341 152 L HA 0.706 5.063 4.340 0.028 0.000 0.278 152 L C -1.116 175.860 176.870 0.176 0.000 1.005 152 L CA -0.320 54.642 54.840 0.202 0.000 0.818 152 L CB 1.782 44.059 42.059 0.364 0.000 1.259 152 L HN 0.771 nan 8.230 nan 0.000 0.418 153 D N 5.699 126.143 120.400 0.073 0.000 2.464 153 D HA 0.304 4.961 4.640 0.028 0.000 0.243 153 D C -1.219 175.080 176.300 -0.001 0.000 1.104 153 D CA -0.083 53.912 54.000 -0.008 0.000 0.883 153 D CB 0.562 41.339 40.800 -0.039 0.000 1.050 153 D HN 0.553 nan 8.370 nan 0.000 0.524 154 L N 3.905 125.115 121.223 -0.023 0.000 2.445 154 L HA 0.268 4.625 4.340 0.028 0.000 0.252 154 L C 0.363 177.186 176.870 -0.077 0.000 1.105 154 L CA -0.605 54.241 54.840 0.010 0.000 0.943 154 L CB 1.105 43.240 42.059 0.126 0.000 1.277 154 L HN 0.265 nan 8.230 nan 0.000 0.465 155 T N -2.515 111.993 114.554 -0.077 0.000 2.795 155 T HA 0.572 4.939 4.350 0.028 0.000 0.282 155 T C 1.059 175.731 174.700 -0.047 0.000 0.980 155 T CA 0.156 62.194 62.100 -0.103 0.000 1.012 155 T CB 1.839 70.636 68.868 -0.118 0.000 0.936 155 T HN 0.699 nan 8.240 nan 0.000 0.457 156 G N 1.687 110.457 108.800 -0.050 0.000 2.153 156 G HA2 -0.263 3.714 3.960 0.028 0.000 0.252 156 G HA3 -0.263 3.714 3.960 0.028 0.000 0.252 156 G C -0.106 174.880 174.900 0.144 0.000 0.994 156 G CA 0.406 45.532 45.100 0.043 0.000 0.698 156 G HN 0.992 nan 8.290 nan 0.000 0.521 157 K N 0.278 120.742 120.400 0.107 0.000 2.183 157 K HA 0.518 4.855 4.320 0.028 0.000 0.274 157 K C 0.368 177.109 176.600 0.235 0.000 1.009 157 K CA -0.765 55.608 56.287 0.144 0.000 0.888 157 K CB 0.465 33.023 32.500 0.097 0.000 1.078 157 K HN 0.195 nan 8.250 nan 0.000 0.459 158 N N 3.353 122.197 118.700 0.240 0.000 2.520 158 N HA 0.340 5.096 4.740 0.028 0.000 0.273 158 N C -1.583 174.034 175.510 0.179 0.000 1.155 158 N CA -0.171 53.030 53.050 0.251 0.000 0.967 158 N CB 0.395 38.937 38.487 0.092 0.000 1.092 158 N HN 0.433 nan 8.380 nan 0.000 0.457 159 L N 2.325 123.656 121.223 0.180 0.000 2.506 159 L HA 0.292 4.649 4.340 0.028 0.000 0.257 159 L C -1.296 175.670 176.870 0.160 0.000 0.964 159 L CA -0.722 54.215 54.840 0.162 0.000 0.836 159 L CB 1.664 43.817 42.059 0.156 0.000 1.384 159 L HN 0.723 nan 8.230 nan 0.000 0.410 160 H N 5.253 124.381 119.070 0.097 0.000 2.548 160 H HA 0.368 4.941 4.556 0.028 0.000 0.331 160 H C -1.976 173.418 175.328 0.109 0.000 1.093 160 H CA -1.799 54.310 56.048 0.101 0.000 1.367 160 H CB 1.989 31.806 29.762 0.093 0.000 1.455 160 H HN 0.443 nan 8.280 nan 0.000 0.519 161 P HA -0.175 nan 4.420 nan 0.000 0.218 161 P C 0.573 178.121 177.300 0.414 0.000 1.146 161 P CA 1.078 64.293 63.100 0.193 0.000 0.813 161 P CB 0.577 32.345 31.700 0.113 0.000 0.778 162 D N -0.376 120.489 120.400 0.774 0.000 2.149 162 D HA -0.078 4.579 4.640 0.028 0.000 0.201 162 D C 2.151 178.655 176.300 0.340 0.000 0.972 162 D CA 0.725 55.166 54.000 0.734 0.000 0.835 162 D CB -0.728 40.274 40.800 0.336 0.000 0.966 162 D HN 0.052 nan 8.370 nan 0.000 0.476 163 V N 1.375 121.408 119.914 0.200 0.000 2.307 163 V HA -0.232 3.904 4.120 0.028 0.000 0.245 163 V C 2.801 178.829 176.094 -0.111 0.000 1.045 163 V CA 2.207 64.535 62.300 0.046 0.000 1.024 163 V CB -1.093 30.779 31.823 0.082 0.000 0.651 163 V HN 0.373 nan 8.190 nan 0.000 0.449 164 T N -1.113 113.374 114.554 -0.112 0.000 2.788 164 T HA -0.105 4.261 4.350 0.028 0.000 0.268 164 T C 1.931 176.235 174.700 -0.660 0.000 1.044 164 T CA 1.699 63.619 62.100 -0.300 0.000 1.139 164 T CB -0.758 68.030 68.868 -0.133 0.000 0.867 164 T HN 0.471 nan 8.240 nan 0.000 0.454 165 G N 0.950 109.243 108.800 -0.845 0.000 2.394 165 G HA2 -0.111 3.866 3.960 0.028 0.000 0.215 165 G HA3 -0.111 3.866 3.960 0.028 0.000 0.215 165 G C 1.760 175.962 174.900 -1.163 0.000 1.165 165 G CA 0.467 44.581 45.100 -1.644 0.000 0.784 165 G HN 0.546 nan 8.290 nan 0.000 0.535 166 R N -0.074 120.049 120.500 -0.627 0.000 2.115 166 R HA 0.131 4.487 4.340 0.028 0.000 0.230 166 R C 2.303 178.402 176.300 -0.335 0.000 1.111 166 R CA 0.727 56.729 56.100 -0.163 0.000 0.976 166 R CB -0.231 30.081 30.300 0.020 0.000 0.870 166 R HN 0.387 nan 8.270 nan 0.000 0.445 167 L N 0.253 121.201 121.223 -0.458 0.000 2.209 167 L HA -0.047 4.310 4.340 0.028 0.000 0.207 167 L C 2.169 178.696 176.870 -0.571 0.000 1.094 167 L CA 0.562 55.078 54.840 -0.539 0.000 0.790 167 L CB -0.110 41.699 42.059 -0.417 0.000 0.932 167 L HN 0.217 nan 8.230 nan 0.000 0.447 168 L N -0.450 120.313 121.223 -0.765 0.000 2.313 168 L HA -0.082 4.274 4.340 0.028 0.000 0.214 168 L C 2.548 179.152 176.870 -0.442 0.000 1.119 168 L CA 0.964 55.272 54.840 -0.888 0.000 0.809 168 L CB -0.339 40.651 42.059 -1.781 0.000 0.933 168 L HN 0.339 nan 8.230 nan 0.000 0.449 169 S N -1.325 114.242 115.700 -0.222 0.000 2.607 169 S HA -0.085 4.401 4.470 0.028 0.000 0.224 169 S C 1.340 175.921 174.600 -0.032 0.000 0.969 169 S CA 0.116 58.381 58.200 0.108 0.000 0.927 169 S CB -0.116 63.199 63.200 0.192 0.000 0.772 169 S HN 0.503 nan 8.310 nan 0.000 0.533 170 Q N 1.304 120.996 119.800 -0.181 0.000 2.212 170 Q HA 0.331 4.688 4.340 0.028 0.000 0.213 170 Q C 0.481 176.438 176.000 -0.072 0.000 0.874 170 Q CA -0.037 55.642 55.803 -0.207 0.000 0.965 170 Q CB 0.085 28.506 28.738 -0.529 0.000 1.074 170 Q HN 0.686 nan 8.270 nan 0.000 0.473 171 G N 1.001 109.791 108.800 -0.017 0.000 2.438 171 G HA2 -0.220 3.757 3.960 0.028 0.000 0.272 171 G HA3 -0.220 3.757 3.960 0.028 0.000 0.272 171 G C -0.390 174.548 174.900 0.064 0.000 0.991 171 G CA -0.291 44.832 45.100 0.037 0.000 1.348 171 G HN 0.221 nan 8.290 nan 0.000 0.483 172 V N 2.861 122.790 119.914 0.025 0.000 2.459 172 V HA 0.511 4.648 4.120 0.028 0.000 0.295 172 V C 1.404 177.544 176.094 0.076 0.000 1.029 172 V CA -0.413 61.923 62.300 0.061 0.000 0.874 172 V CB 1.700 33.503 31.823 -0.034 0.000 0.985 172 V HN 0.499 nan 8.190 nan 0.000 0.438 173 I N 3.046 123.691 120.570 0.124 0.000 2.810 173 I HA 0.305 4.492 4.170 0.028 0.000 0.262 173 I C 1.123 177.393 176.117 0.254 0.000 1.131 173 I CA 0.623 62.024 61.300 0.167 0.000 1.453 173 I CB 0.263 38.358 38.000 0.158 0.000 1.161 173 I HN 0.623 nan 8.210 nan 0.000 0.444 174 A N 0.976 123.927 122.820 0.219 0.000 2.285 174 A HA 0.522 4.859 4.320 0.028 0.000 0.310 174 A C -1.293 176.461 177.584 0.284 0.000 1.266 174 A CA -0.176 52.011 52.037 0.250 0.000 0.832 174 A CB 0.286 19.360 19.000 0.123 0.000 1.163 174 A HN 0.169 nan 8.150 nan 0.000 0.499 175 F N 3.382 123.393 119.950 0.102 0.000 2.382 175 F HA 0.524 5.066 4.527 0.026 0.000 0.361 175 F C 0.247 176.076 175.800 0.048 0.000 1.109 175 F CA -1.001 57.029 58.000 0.049 0.000 1.031 175 F CB 1.043 40.045 39.000 0.004 0.000 1.234 175 F HN 0.603 nan 8.300 nan 0.000 0.445 176 R N 5.452 125.836 120.500 -0.194 0.000 2.207 176 R HA 0.502 4.859 4.340 0.028 0.000 0.334 176 R C -0.981 174.993 176.300 -0.544 0.000 1.013 176 R CA -0.046 55.875 56.100 -0.298 0.000 0.858 176 R CB 0.620 30.827 30.300 -0.155 0.000 1.094 176 R HN 0.782 nan 8.270 nan 0.000 0.457 177 C N 7.751 126.694 119.300 -0.595 0.000 3.208 177 C HA 0.382 4.859 4.460 0.028 0.000 0.250 177 C C -2.603 172.185 174.990 -0.338 0.000 2.195 177 C CA -1.462 57.220 59.018 -0.561 0.000 1.303 177 C CB 0.415 27.562 27.740 -0.988 0.000 2.376 177 C HN 0.712 nan 8.230 nan 0.000 0.545 178 P HA 0.280 nan 4.420 nan 0.000 0.276 178 P C -0.223 176.948 177.300 -0.215 0.000 1.244 178 P CA 0.700 63.671 63.100 -0.215 0.000 0.801 178 P CB 0.459 32.042 31.700 -0.194 0.000 1.006 179 R N -1.345 119.012 120.500 -0.239 0.000 3.641 179 R HA -0.119 4.237 4.340 0.028 0.000 0.286 179 R C 0.663 176.683 176.300 -0.466 0.000 1.153 179 R CA 0.864 56.782 56.100 -0.303 0.000 0.775 179 R CB -2.437 27.760 30.300 -0.173 0.000 1.215 179 R HN 0.789 nan 8.270 nan 0.000 0.474 180 S N -0.734 114.689 115.700 -0.461 0.000 2.713 180 S HA 0.743 5.230 4.470 0.028 0.000 0.277 180 S C -0.174 173.983 174.600 -0.737 0.000 1.168 180 S CA -0.734 57.224 58.200 -0.404 0.000 0.994 180 S CB 1.160 64.257 63.200 -0.171 0.000 1.054 180 S HN 0.179 nan 8.310 nan 0.000 0.555 181 F N 0.065 120.020 119.950 0.008 0.000 2.659 181 F HA 0.506 5.051 4.527 0.029 0.000 0.342 181 F C -0.298 175.515 175.800 0.022 0.000 1.168 181 F CA -0.602 57.407 58.000 0.015 0.000 1.003 181 F CB 1.582 40.589 39.000 0.012 0.000 1.267 181 F HN 0.340 nan 8.300 nan 0.000 0.463 182 M N 4.713 124.398 119.600 0.142 0.000 2.035 182 M HA 0.297 4.794 4.480 0.028 0.000 0.286 182 M C -1.052 175.290 176.300 0.070 0.000 0.907 182 M CA -0.345 55.008 55.300 0.089 0.000 0.935 182 M CB 1.529 34.170 32.600 0.067 0.000 1.557 182 M HN 0.508 nan 8.290 nan 0.000 0.426 183 D N 1.905 122.337 120.400 0.054 0.000 2.895 183 D HA 0.228 4.884 4.640 0.028 0.000 0.350 183 D C -0.468 175.830 176.300 -0.004 0.000 1.389 183 D CA -0.170 53.856 54.000 0.044 0.000 0.812 183 D CB 0.897 41.745 40.800 0.079 0.000 1.164 183 D HN 0.499 nan 8.370 nan 0.000 0.455 184 Q N 0.360 120.117 119.800 -0.072 0.000 2.544 184 Q HA 0.406 4.762 4.340 0.028 0.000 0.291 184 Q C -2.689 173.254 176.000 -0.095 0.000 1.068 184 Q CA -1.883 53.854 55.803 -0.110 0.000 0.785 184 Q CB 3.028 31.633 28.738 -0.222 0.000 1.481 184 Q HN -0.020 nan 8.270 nan 0.000 0.430 185 P HA 0.008 nan 4.420 nan 0.000 0.273 185 P C -0.355 176.987 177.300 0.069 0.000 1.258 185 P CA 0.213 63.334 63.100 0.035 0.000 0.802 185 P CB 0.368 32.105 31.700 0.060 0.000 1.040 186 L N -3.815 117.465 121.223 0.095 0.000 3.223 186 L HA -0.171 4.186 4.340 0.028 0.000 0.573 186 L C 0.129 177.093 176.870 0.157 0.000 1.328 186 L CA -0.115 54.795 54.840 0.116 0.000 0.992 186 L CB -2.103 40.058 42.059 0.170 0.000 1.794 186 L HN 0.521 nan 8.230 nan 0.000 0.823 187 A N 0.994 123.888 122.820 0.124 0.000 2.888 187 A HA 0.363 4.699 4.320 0.028 0.000 0.290 187 A C 1.429 179.110 177.584 0.162 0.000 1.736 187 A CA 1.192 53.312 52.037 0.140 0.000 1.244 187 A CB -0.437 18.645 19.000 0.137 0.000 0.973 187 A HN 0.985 nan 8.150 nan 0.000 0.595 188 E N 0.515 120.883 120.200 0.280 0.000 3.695 188 E HA 0.095 4.462 4.350 0.028 0.000 0.267 188 E C 0.610 177.385 176.600 0.291 0.000 0.810 188 E CA 1.637 58.333 56.400 0.493 0.000 0.975 188 E CB -1.435 28.560 29.700 0.493 0.000 0.880 188 E HN 1.974 nan 8.360 nan 0.000 0.570 189 H N 1.815 121.035 119.070 0.249 0.000 2.581 189 H HA 0.557 5.130 4.556 0.028 0.000 0.275 189 H C 0.340 175.693 175.328 0.042 0.000 1.126 189 H CA -0.156 55.940 56.048 0.080 0.000 1.097 189 H CB 0.057 29.794 29.762 -0.043 0.000 1.626 189 H HN 0.573 nan 8.280 nan 0.000 0.565 190 F N 1.342 121.228 119.950 -0.106 0.000 2.456 190 F HA 0.304 4.847 4.527 0.027 0.000 0.306 190 F C 1.349 176.981 175.800 -0.279 0.000 1.278 190 F CA 0.469 58.402 58.000 -0.113 0.000 1.264 190 F CB 0.743 39.760 39.000 0.027 0.000 1.253 190 F HN 0.301 nan 8.300 nan 0.000 0.554 191 S N 1.223 116.905 115.700 -0.030 0.000 2.564 191 S HA 0.012 4.499 4.470 0.028 0.000 0.263 191 S C -2.455 171.861 174.600 -0.473 0.000 1.378 191 S CA -0.976 57.117 58.200 -0.178 0.000 0.996 191 S CB -0.695 62.461 63.200 -0.074 0.000 0.881 191 S HN 0.245 nan 8.310 nan 0.000 0.555 192 P HA 0.080 nan 4.420 nan 0.000 0.261 192 P C -0.751 176.393 177.300 -0.261 0.000 1.183 192 P CA 0.531 63.436 63.100 -0.325 0.000 0.761 192 P CB -0.143 31.468 31.700 -0.147 0.000 0.785 193 F N 2.034 121.962 119.950 -0.035 0.000 2.377 193 F HA 0.349 4.892 4.527 0.027 0.000 0.328 193 F C 2.066 177.843 175.800 -0.039 0.000 1.094 193 F CA -0.767 57.199 58.000 -0.057 0.000 1.093 193 F CB 1.146 40.092 39.000 -0.091 0.000 1.214 193 F HN 0.197 nan 8.300 nan 0.000 0.518 194 R N 0.477 121.086 120.500 0.181 0.000 2.246 194 R HA 0.081 4.437 4.340 0.028 0.000 0.199 194 R C -0.128 176.222 176.300 0.083 0.000 0.984 194 R CA -0.018 56.140 56.100 0.096 0.000 1.015 194 R CB -0.048 30.297 30.300 0.076 0.000 0.930 194 R HN 0.357 nan 8.270 nan 0.000 0.475 195 V N 2.589 122.555 119.914 0.086 0.000 2.800 195 V HA -0.223 3.913 4.120 0.028 0.000 0.299 195 V C 1.147 177.268 176.094 0.045 0.000 1.151 195 V CA 1.103 63.444 62.300 0.067 0.000 1.297 195 V CB 0.148 31.992 31.823 0.035 0.000 0.835 195 V HN 0.408 nan 8.190 nan 0.000 0.484 196 Q N 2.181 122.004 119.800 0.038 0.000 2.511 196 Q HA 0.176 4.533 4.340 0.028 0.000 0.236 196 Q C -0.244 175.521 176.000 -0.391 0.000 0.893 196 Q CA 0.369 56.066 55.803 -0.177 0.000 0.947 196 Q CB 0.619 29.244 28.738 -0.188 0.000 1.110 196 Q HN 0.951 nan 8.270 nan 0.000 0.591 197 H N -0.168 118.952 119.070 0.084 0.000 2.587 197 H HA 0.506 5.080 4.556 0.030 0.000 0.325 197 H C -1.120 174.351 175.328 0.238 0.000 1.012 197 H CA -0.206 55.926 56.048 0.140 0.000 1.213 197 H CB 1.080 30.956 29.762 0.191 0.000 1.431 197 H HN 0.047 nan 8.280 nan 0.000 0.492 198 M N 2.609 122.412 119.600 0.338 0.000 2.327 198 M HA 0.319 4.815 4.480 0.028 0.000 0.298 198 M C -1.709 174.759 176.300 0.279 0.000 1.065 198 M CA -0.754 54.720 55.300 0.290 0.000 0.916 198 M CB 1.877 34.622 32.600 0.242 0.000 1.630 198 M HN 0.594 nan 8.290 nan 0.000 0.442 199 D N 4.933 125.382 120.400 0.082 0.000 2.469 199 D HA 0.369 5.026 4.640 0.028 0.000 0.251 199 D C -0.789 175.426 176.300 -0.141 0.000 1.173 199 D CA -0.281 53.702 54.000 -0.028 0.000 0.882 199 D CB 1.017 41.717 40.800 -0.167 0.000 1.129 199 D HN 0.735 nan 8.370 nan 0.000 0.549 200 L N 2.458 123.634 121.223 -0.078 0.000 3.014 200 L HA 0.212 4.568 4.340 0.028 0.000 0.263 200 L C 0.648 177.462 176.870 -0.095 0.000 1.207 200 L CA -0.465 54.311 54.840 -0.107 0.000 1.017 200 L CB 0.113 42.150 42.059 -0.037 0.000 1.360 200 L HN 0.332 nan 8.230 nan 0.000 0.560 201 S N -0.029 115.617 115.700 -0.091 0.000 2.552 201 S HA -0.006 4.480 4.470 0.028 0.000 0.289 201 S C 0.943 175.479 174.600 -0.107 0.000 1.304 201 S CA -0.309 57.845 58.200 -0.078 0.000 1.063 201 S CB 0.272 63.424 63.200 -0.080 0.000 0.848 201 S HN 0.539 nan 8.310 nan 0.000 0.499 202 N N 0.280 118.932 118.700 -0.081 0.000 2.714 202 N HA -0.155 4.601 4.740 0.028 0.000 0.250 202 N C -0.519 174.889 175.510 -0.169 0.000 1.117 202 N CA 1.192 54.183 53.050 -0.098 0.000 0.719 202 N CB -1.892 36.537 38.487 -0.097 0.000 1.081 202 N HN 0.641 nan 8.380 nan 0.000 0.557 203 S N -0.426 115.159 115.700 -0.192 0.000 2.730 203 S HA 0.647 5.134 4.470 0.028 0.000 0.284 203 S C 0.524 174.963 174.600 -0.268 0.000 1.153 203 S CA -0.644 57.358 58.200 -0.330 0.000 0.995 203 S CB 2.530 65.567 63.200 -0.270 0.000 1.058 203 S HN 0.036 nan 8.310 nan 0.000 0.552 204 V N 2.277 121.968 119.914 -0.372 0.000 2.326 204 V HA 0.506 4.642 4.120 0.028 0.000 0.281 204 V C -0.773 175.308 176.094 -0.022 0.000 1.015 204 V CA -0.234 62.006 62.300 -0.100 0.000 0.823 204 V CB 0.351 32.233 31.823 0.100 0.000 1.009 204 V HN 0.646 nan 8.190 nan 0.000 0.436 205 I N 3.141 123.720 120.570 0.015 0.000 2.500 205 I HA 0.347 4.533 4.170 0.028 0.000 0.286 205 I C -0.043 176.112 176.117 0.063 0.000 1.063 205 I CA -0.800 60.525 61.300 0.042 0.000 1.062 205 I CB 2.178 40.196 38.000 0.030 0.000 1.223 205 I HN 0.577 nan 8.210 nan 0.000 0.435 206 E N 4.718 124.959 120.200 0.069 0.000 2.708 206 E HA -0.072 4.295 4.350 0.028 0.000 0.260 206 E C 0.610 177.257 176.600 0.079 0.000 0.937 206 E CA 0.539 56.981 56.400 0.069 0.000 0.953 206 E CB 0.922 30.657 29.700 0.058 0.000 0.915 206 E HN 0.432 nan 8.360 nan 0.000 0.487 207 V N 3.831 123.795 119.914 0.083 0.000 2.469 207 V HA -0.304 3.833 4.120 0.028 0.000 0.251 207 V C 2.025 178.189 176.094 0.118 0.000 1.064 207 V CA 2.582 64.939 62.300 0.095 0.000 1.066 207 V CB -0.598 31.276 31.823 0.084 0.000 0.667 207 V HN 0.825 nan 8.190 nan 0.000 0.461 208 S N -2.049 113.715 115.700 0.108 0.000 2.461 208 S HA -0.127 4.359 4.470 0.028 0.000 0.228 208 S C 1.807 176.499 174.600 0.153 0.000 1.005 208 S CA 1.328 59.611 58.200 0.139 0.000 0.942 208 S CB -0.227 63.035 63.200 0.103 0.000 0.776 208 S HN 0.569 nan 8.310 nan 0.000 0.514 209 T N 2.458 117.081 114.554 0.116 0.000 2.896 209 T HA 0.182 4.548 4.350 0.028 0.000 0.263 209 T C 1.585 176.358 174.700 0.121 0.000 1.050 209 T CA 0.843 63.007 62.100 0.107 0.000 1.140 209 T CB -0.418 68.492 68.868 0.071 0.000 0.877 209 T HN 0.223 nan 8.240 nan 0.000 0.457 210 L N 0.970 122.267 121.223 0.122 0.000 2.017 210 L HA -0.073 4.284 4.340 0.028 0.000 0.208 210 L C 2.331 179.289 176.870 0.147 0.000 1.073 210 L CA 1.933 56.846 54.840 0.121 0.000 0.745 210 L CB -0.729 41.397 42.059 0.111 0.000 0.894 210 L HN 0.330 nan 8.230 nan 0.000 0.432 211 H N -0.964 118.151 119.070 0.075 0.000 2.321 211 H HA -0.068 4.503 4.556 0.025 0.000 0.300 211 H C 2.056 177.436 175.328 0.087 0.000 1.087 211 H CA 1.817 57.907 56.048 0.071 0.000 1.319 211 H CB -0.648 29.151 29.762 0.062 0.000 1.379 211 H HN 0.350 nan 8.280 nan 0.000 0.501 212 G N 0.391 109.188 108.800 -0.005 0.000 2.450 212 G HA2 -0.208 3.769 3.960 0.028 0.000 0.220 212 G HA3 -0.208 3.769 3.960 0.028 0.000 0.220 212 G C 1.772 176.698 174.900 0.044 0.000 1.130 212 G CA 1.117 46.200 45.100 -0.029 0.000 0.760 212 G HN 0.488 nan 8.290 nan 0.000 0.557 213 I N 0.092 120.726 120.570 0.107 0.000 2.277 213 I HA -0.001 4.186 4.170 0.028 0.000 0.243 213 I C 2.387 178.604 176.117 0.166 0.000 1.094 213 I CA 0.573 61.989 61.300 0.194 0.000 1.393 213 I CB -0.188 37.893 38.000 0.137 0.000 1.078 213 I HN 0.072 nan 8.210 nan 0.000 0.417 214 L N 0.757 122.027 121.223 0.079 0.000 2.549 214 L HA -0.083 4.274 4.340 0.028 0.000 0.229 214 L C 2.197 179.062 176.870 -0.009 0.000 1.158 214 L CA 0.722 55.598 54.840 0.060 0.000 0.842 214 L CB -0.523 41.572 42.059 0.060 0.000 0.952 214 L HN 0.331 nan 8.230 nan 0.000 0.452 215 S N -1.998 113.641 115.700 -0.101 0.000 2.605 215 S HA 0.043 4.530 4.470 0.028 0.000 0.217 215 S C 1.322 175.852 174.600 -0.116 0.000 0.958 215 S CA -0.198 57.904 58.200 -0.164 0.000 0.919 215 S CB 0.223 63.195 63.200 -0.381 0.000 0.780 215 S HN 0.322 nan 8.310 nan 0.000 0.507 216 Q N 0.433 120.182 119.800 -0.086 0.000 2.159 216 Q HA 0.382 4.739 4.340 0.028 0.000 0.217 216 Q C -0.645 175.302 176.000 -0.088 0.000 0.818 216 Q CA -0.100 55.566 55.803 -0.227 0.000 1.008 216 Q CB 0.478 28.810 28.738 -0.678 0.000 1.148 216 Q HN 0.545 nan 8.270 nan 0.000 0.491 217 C N -0.339 118.975 119.300 0.023 0.000 2.382 217 C HA 0.713 5.189 4.460 0.028 0.000 0.327 217 C C 1.335 176.334 174.990 0.014 0.000 1.250 217 C CA -0.325 58.732 59.018 0.065 0.000 1.707 217 C CB 1.661 29.461 27.740 0.101 0.000 2.272 217 C HN 0.324 nan 8.230 nan 0.000 0.506 218 S N 0.187 115.892 115.700 0.008 0.000 2.590 218 S HA 0.063 4.550 4.470 0.028 0.000 0.281 218 S C 1.038 175.628 174.600 -0.016 0.000 1.068 218 S CA -0.172 58.022 58.200 -0.009 0.000 1.193 218 S CB 0.052 63.242 63.200 -0.016 0.000 1.040 218 S HN 0.770 nan 8.310 nan 0.000 0.544 219 K N 1.612 122.006 120.400 -0.010 0.000 2.437 219 K HA 0.312 4.649 4.320 0.028 0.000 0.198 219 K C -0.294 176.270 176.600 -0.060 0.000 1.024 219 K CA 0.021 56.292 56.287 -0.025 0.000 1.148 219 K CB 0.046 32.543 32.500 -0.005 0.000 0.860 219 K HN 0.283 nan 8.250 nan 0.000 0.515 220 L N 1.800 122.986 121.223 -0.062 0.000 2.455 220 L HA -0.031 4.325 4.340 0.028 0.000 0.272 220 L C 1.279 178.043 176.870 -0.177 0.000 1.174 220 L CA 0.373 55.145 54.840 -0.113 0.000 0.869 220 L CB 0.757 42.778 42.059 -0.065 0.000 1.130 220 L HN 0.281 nan 8.230 nan 0.000 0.474 221 Q N 1.774 121.387 119.800 -0.312 0.000 2.442 221 Q HA 0.202 4.558 4.340 0.028 0.000 0.228 221 Q C -0.312 175.443 176.000 -0.409 0.000 0.902 221 Q CA 0.316 55.913 55.803 -0.343 0.000 0.933 221 Q CB 0.810 29.292 28.738 -0.426 0.000 1.071 221 Q HN 0.603 nan 8.270 nan 0.000 0.562 222 N N 0.904 119.287 118.700 -0.529 0.000 2.480 222 N HA 0.382 5.138 4.740 0.028 0.000 0.289 222 N C -1.872 173.393 175.510 -0.409 0.000 1.073 222 N CA -0.268 52.333 53.050 -0.748 0.000 0.885 222 N CB 2.600 40.224 38.487 -1.438 0.000 1.421 222 N HN -0.003 nan 8.380 nan 0.000 0.503 223 L N 0.891 122.015 121.223 -0.164 0.000 2.381 223 L HA 0.663 5.019 4.340 0.028 0.000 0.268 223 L C -0.607 176.439 176.870 0.293 0.000 0.997 223 L CA -0.342 54.571 54.840 0.121 0.000 0.818 223 L CB 2.187 44.273 42.059 0.045 0.000 1.310 223 L HN 0.429 nan 8.230 nan 0.000 0.416 224 S N 4.532 120.420 115.700 0.313 0.000 2.707 224 S HA 0.568 5.054 4.470 0.028 0.000 0.303 224 S C -0.213 174.451 174.600 0.107 0.000 1.132 224 S CA -0.552 57.782 58.200 0.224 0.000 1.046 224 S CB 0.516 63.820 63.200 0.172 0.000 1.004 224 S HN 0.694 nan 8.310 nan 0.000 0.483 225 L N 3.391 124.667 121.223 0.088 0.000 3.014 225 L HA 0.386 4.742 4.340 0.028 0.000 0.263 225 L C 0.852 177.757 176.870 0.058 0.000 1.207 225 L CA -0.176 54.700 54.840 0.060 0.000 1.017 225 L CB 0.123 42.217 42.059 0.059 0.000 1.360 225 L HN 0.688 nan 8.230 nan 0.000 0.560 226 E N 1.575 121.810 120.200 0.058 0.000 2.765 226 E HA -0.012 4.354 4.350 0.028 0.000 0.256 226 E C 1.062 177.685 176.600 0.039 0.000 0.935 226 E CA 0.927 57.361 56.400 0.057 0.000 0.954 226 E CB 0.308 30.034 29.700 0.043 0.000 0.908 226 E HN 0.420 nan 8.360 nan 0.000 0.500 227 G N 4.211 113.049 108.800 0.063 0.000 2.246 227 G HA2 -0.246 3.730 3.960 0.028 0.000 0.273 227 G HA3 -0.246 3.730 3.960 0.028 0.000 0.273 227 G C -0.234 174.706 174.900 0.066 0.000 1.055 227 G CA 0.346 45.486 45.100 0.067 0.000 0.851 227 G HN 0.440 nan 8.290 nan 0.000 0.500 228 L N -0.618 120.651 121.223 0.077 0.000 2.381 228 L HA 0.547 4.903 4.340 0.028 0.000 0.274 228 L C 0.612 177.543 176.870 0.103 0.000 0.988 228 L CA -1.449 53.437 54.840 0.076 0.000 0.824 228 L CB 1.812 43.904 42.059 0.056 0.000 1.263 228 L HN 0.185 nan 8.230 nan 0.000 0.410 229 R N 3.095 123.662 120.500 0.112 0.000 2.522 229 R HA 0.441 4.797 4.340 0.028 0.000 0.284 229 R C -1.058 175.319 176.300 0.129 0.000 1.032 229 R CA 0.705 56.879 56.100 0.123 0.000 1.049 229 R CB 0.198 30.574 30.300 0.126 0.000 0.956 229 R HN 0.572 nan 8.270 nan 0.000 0.422 230 L N 1.874 123.199 121.223 0.170 0.000 2.348 230 L HA 0.679 5.035 4.340 0.028 0.000 0.258 230 L C -0.328 176.654 176.870 0.188 0.000 1.208 230 L CA -0.965 53.982 54.840 0.177 0.000 1.241 230 L CB 1.587 43.765 42.059 0.197 0.000 1.742 230 L HN 0.897 nan 8.230 nan 0.000 0.544 231 S N -2.681 113.129 115.700 0.184 0.000 2.586 231 S HA 0.197 4.683 4.470 0.028 0.000 0.277 231 S C -0.604 174.074 174.600 0.131 0.000 1.131 231 S CA -0.755 57.541 58.200 0.159 0.000 0.848 231 S CB 1.336 64.579 63.200 0.072 0.000 1.091 231 S HN 0.557 nan 8.310 nan 0.000 0.453 232 D N 1.790 122.275 120.400 0.143 0.000 2.154 232 D HA -0.042 4.614 4.640 0.028 0.000 0.190 232 D C -1.007 175.309 176.300 0.026 0.000 1.003 232 D CA 2.196 56.260 54.000 0.106 0.000 0.849 232 D CB -1.680 39.176 40.800 0.093 0.000 0.942 232 D HN 0.504 nan 8.370 nan 0.000 0.446 233 P HA -0.106 nan 4.420 nan 0.000 0.215 233 P C 1.680 178.955 177.300 -0.043 0.000 1.157 233 P CA 0.908 63.905 63.100 -0.171 0.000 0.874 233 P CB 0.046 31.467 31.700 -0.465 0.000 0.790 234 I N -1.113 119.467 120.570 0.016 0.000 2.113 234 I HA -0.222 3.965 4.170 0.028 0.000 0.238 234 I C 2.176 178.339 176.117 0.076 0.000 1.070 234 I CA 1.500 62.904 61.300 0.174 0.000 1.332 234 I CB -1.024 37.051 38.000 0.125 0.000 1.044 234 I HN -0.197 nan 8.210 nan 0.000 0.402 235 V N 1.484 121.389 119.914 -0.015 0.000 2.453 235 V HA -0.303 3.834 4.120 0.028 0.000 0.252 235 V C 2.101 178.173 176.094 -0.038 0.000 1.068 235 V CA 1.906 64.140 62.300 -0.110 0.000 1.070 235 V CB -0.932 30.746 31.823 -0.242 0.000 0.664 235 V HN 0.469 nan 8.190 nan 0.000 0.461 236 N N -0.102 118.608 118.700 0.016 0.000 2.270 236 N HA -0.097 4.660 4.740 0.028 0.000 0.181 236 N C 1.882 177.419 175.510 0.044 0.000 1.016 236 N CA 1.728 54.795 53.050 0.029 0.000 0.870 236 N CB -0.278 38.233 38.487 0.040 0.000 0.979 236 N HN 0.506 nan 8.380 nan 0.000 0.431 237 T N 1.790 116.395 114.554 0.085 0.000 2.867 237 T HA 0.054 4.421 4.350 0.028 0.000 0.268 237 T C 2.114 176.833 174.700 0.031 0.000 1.057 237 T CA 0.354 62.498 62.100 0.075 0.000 1.136 237 T CB -0.091 68.838 68.868 0.102 0.000 0.874 237 T HN 0.147 nan 8.240 nan 0.000 0.466 238 L N 0.909 122.144 121.223 0.019 0.000 2.187 238 L HA -0.098 4.258 4.340 0.028 0.000 0.213 238 L C 2.989 179.852 176.870 -0.013 0.000 1.100 238 L CA 0.924 55.761 54.840 -0.004 0.000 0.765 238 L CB -0.670 41.371 42.059 -0.030 0.000 0.904 238 L HN 0.279 nan 8.230 nan 0.000 0.437 239 A N 0.254 123.068 122.820 -0.010 0.000 2.024 239 A HA -0.236 4.101 4.320 0.028 0.000 0.220 239 A C 2.234 179.813 177.584 -0.008 0.000 1.164 239 A CA 1.599 53.629 52.037 -0.011 0.000 0.643 239 A CB -0.318 18.679 19.000 -0.005 0.000 0.806 239 A HN 0.385 nan 8.150 nan 0.000 0.451 240 K N 0.070 120.468 120.400 -0.005 0.000 2.103 240 K HA -0.135 4.202 4.320 0.028 0.000 0.207 240 K C 0.015 176.607 176.600 -0.014 0.000 1.048 240 K CA 1.340 57.622 56.287 -0.008 0.000 0.930 240 K CB -0.307 32.188 32.500 -0.008 0.000 0.716 240 K HN 0.484 nan 8.250 nan 0.000 0.444 241 N N 1.260 119.950 118.700 -0.018 0.000 3.210 241 N HA -0.030 4.726 4.740 0.028 0.000 0.314 241 N C 0.486 175.975 175.510 -0.034 0.000 1.291 241 N CA 0.025 53.058 53.050 -0.028 0.000 1.202 241 N CB 0.254 38.721 38.487 -0.033 0.000 1.475 241 N HN 0.136 nan 8.380 nan 0.000 0.554 242 S N -0.433 115.251 115.700 -0.026 0.000 2.465 242 S HA -0.132 4.355 4.470 0.028 0.000 0.241 242 S C 1.212 175.792 174.600 -0.034 0.000 1.000 242 S CA 0.622 58.807 58.200 -0.025 0.000 0.964 242 S CB -0.049 63.141 63.200 -0.017 0.000 0.763 242 S HN 0.366 nan 8.310 nan 0.000 0.512 243 N N 1.291 119.965 118.700 -0.044 0.000 2.362 243 N HA 0.265 5.021 4.740 0.028 0.000 0.204 243 N C -0.298 175.165 175.510 -0.079 0.000 1.166 243 N CA 0.016 53.033 53.050 -0.055 0.000 0.831 243 N CB -0.179 38.275 38.487 -0.055 0.000 1.008 243 N HN 0.475 nan 8.380 nan 0.000 0.472 244 L N 0.865 122.041 121.223 -0.078 0.000 2.534 244 L HA -0.013 4.344 4.340 0.028 0.000 0.271 244 L C 1.470 178.277 176.870 -0.106 0.000 1.178 244 L CA -0.127 54.650 54.840 -0.105 0.000 0.907 244 L CB 0.919 42.929 42.059 -0.082 0.000 1.164 244 L HN -0.088 nan 8.230 nan 0.000 0.482 245 V N 3.694 123.518 119.914 -0.151 0.000 2.795 245 V HA 0.115 4.252 4.120 0.028 0.000 0.243 245 V C 0.794 176.798 176.094 -0.151 0.000 1.069 245 V CA 0.846 63.062 62.300 -0.139 0.000 1.089 245 V CB 0.022 31.750 31.823 -0.158 0.000 0.756 245 V HN 0.683 nan 8.190 nan 0.000 0.471 246 R N 0.301 120.662 120.500 -0.231 0.000 2.532 246 R HA 0.611 4.968 4.340 0.028 0.000 0.297 246 R C -1.815 174.396 176.300 -0.149 0.000 0.984 246 R CA -0.579 55.396 56.100 -0.208 0.000 0.884 246 R CB 2.433 32.498 30.300 -0.392 0.000 1.182 246 R HN 0.103 nan 8.270 nan 0.000 0.442 247 L N 2.785 123.997 121.223 -0.020 0.000 2.409 247 L HA 0.465 4.822 4.340 0.028 0.000 0.272 247 L C -1.412 175.522 176.870 0.106 0.000 0.980 247 L CA -0.479 54.380 54.840 0.033 0.000 0.826 247 L CB 1.902 43.967 42.059 0.010 0.000 1.268 247 L HN 0.495 nan 8.230 nan 0.000 0.407 248 N N 5.465 124.256 118.700 0.151 0.000 2.569 248 N HA 0.379 5.135 4.740 0.028 0.000 0.254 248 N C -0.820 174.770 175.510 0.133 0.000 1.004 248 N CA -0.258 52.890 53.050 0.163 0.000 0.904 248 N CB 0.944 39.552 38.487 0.202 0.000 1.165 248 N HN 0.768 nan 8.380 nan 0.000 0.513 249 L N 1.217 122.522 121.223 0.136 0.000 3.110 249 L HA 0.260 4.617 4.340 0.028 0.000 0.266 249 L C 0.791 177.765 176.870 0.172 0.000 1.257 249 L CA -0.266 54.658 54.840 0.140 0.000 1.038 249 L CB 0.238 42.381 42.059 0.140 0.000 1.395 249 L HN 0.357 nan 8.230 nan 0.000 0.566 250 S N 0.401 116.197 115.700 0.161 0.000 2.525 250 S HA 0.289 4.775 4.470 0.028 0.000 0.285 250 S C 1.409 176.096 174.600 0.144 0.000 1.283 250 S CA 0.984 59.289 58.200 0.175 0.000 1.072 250 S CB 0.456 63.759 63.200 0.172 0.000 0.867 250 S HN 0.745 nan 8.310 nan 0.000 0.492 251 G N 3.415 112.303 108.800 0.147 0.000 2.184 251 G HA2 -0.273 3.703 3.960 0.028 0.000 0.264 251 G HA3 -0.273 3.703 3.960 0.028 0.000 0.264 251 G C 0.567 175.483 174.900 0.026 0.000 0.975 251 G CA 0.159 45.333 45.100 0.123 0.000 0.642 251 G HN 0.891 nan 8.290 nan 0.000 0.536 252 C N 0.854 120.172 119.300 0.029 0.000 2.633 252 C HA 0.792 5.268 4.460 0.028 0.000 0.345 252 C C 1.207 176.080 174.990 -0.196 0.000 1.384 252 C CA 0.682 59.728 59.018 0.046 0.000 2.418 252 C CB 0.952 28.831 27.740 0.231 0.000 2.425 252 C HN 1.504 nan 8.230 nan 0.000 0.705 253 S N -1.517 114.108 115.700 -0.125 0.000 2.683 253 S HA 0.674 5.161 4.470 0.028 0.000 0.269 253 S C -0.067 174.478 174.600 -0.092 0.000 1.165 253 S CA 0.367 58.298 58.200 -0.449 0.000 0.840 253 S CB 0.780 63.462 63.200 -0.864 0.000 1.169 253 S HN 2.445 nan 8.310 nan 0.000 0.490 254 G N -0.088 108.620 108.800 -0.155 0.000 2.176 254 G HA2 -0.065 3.911 3.960 0.028 0.000 0.232 254 G HA3 -0.065 3.911 3.960 0.028 0.000 0.232 254 G C -0.250 174.756 174.900 0.177 0.000 0.986 254 G CA 0.306 45.441 45.100 0.058 0.000 0.643 254 G HN 1.831 nan 8.290 nan 0.000 0.522 255 F N 1.123 121.135 119.950 0.104 0.000 2.563 255 F HA 0.867 5.411 4.527 0.028 0.000 0.316 255 F C 0.435 176.404 175.800 0.281 0.000 1.076 255 F CA -1.124 56.970 58.000 0.156 0.000 0.921 255 F CB 0.901 39.982 39.000 0.136 0.000 1.209 255 F HN 0.336 nan 8.300 nan 0.000 0.462 256 S N 0.493 116.434 115.700 0.401 0.000 2.626 256 S HA 0.130 4.616 4.470 0.028 0.000 0.257 256 S C 0.850 175.512 174.600 0.104 0.000 1.288 256 S CA 0.019 58.419 58.200 0.333 0.000 0.980 256 S CB 0.608 64.043 63.200 0.390 0.000 0.975 256 S HN 0.847 nan 8.310 nan 0.000 0.577 257 E N 0.177 120.029 120.200 -0.580 0.000 2.481 257 E HA -0.030 4.337 4.350 0.028 0.000 0.195 257 E C 0.916 177.173 176.600 -0.572 0.000 1.047 257 E CA 0.501 56.377 56.400 -0.873 0.000 0.867 257 E CB -0.539 28.426 29.700 -1.226 0.000 0.858 257 E HN 0.693 nan 8.360 nan 0.000 0.513 258 F N 1.837 121.691 119.950 -0.160 0.000 2.219 258 F HA 0.226 4.765 4.527 0.021 0.000 0.294 258 F C 2.725 178.487 175.800 -0.064 0.000 1.086 258 F CA 0.846 58.778 58.000 -0.113 0.000 1.330 258 F CB -0.544 38.412 39.000 -0.075 0.000 1.047 258 F HN 0.102 nan 8.300 nan 0.000 0.495 259 A N 0.180 123.124 122.820 0.207 0.000 1.930 259 A HA -0.132 4.204 4.320 0.028 0.000 0.217 259 A C 2.076 179.690 177.584 0.051 0.000 1.175 259 A CA 1.337 53.453 52.037 0.130 0.000 0.627 259 A CB -1.009 18.098 19.000 0.177 0.000 0.815 259 A HN 0.346 nan 8.150 nan 0.000 0.443 260 L N -0.014 121.270 121.223 0.102 0.000 2.083 260 L HA -0.200 4.157 4.340 0.028 0.000 0.209 260 L C 2.426 179.245 176.870 -0.084 0.000 1.083 260 L CA 2.632 57.495 54.840 0.039 0.000 0.752 260 L CB -0.764 41.394 42.059 0.164 0.000 0.899 260 L HN 0.619 nan 8.230 nan 0.000 0.433 261 Q N -1.197 118.500 119.800 -0.173 0.000 2.050 261 Q HA -0.228 4.129 4.340 0.028 0.000 0.202 261 Q C 2.135 178.023 176.000 -0.187 0.000 0.980 261 Q CA 2.439 58.044 55.803 -0.330 0.000 0.840 261 Q CB -0.224 28.239 28.738 -0.458 0.000 0.898 261 Q HN 0.665 nan 8.270 nan 0.000 0.424 262 T N -0.539 113.963 114.554 -0.086 0.000 2.951 262 T HA -0.122 4.244 4.350 0.028 0.000 0.268 262 T C 1.767 176.450 174.700 -0.028 0.000 1.073 262 T CA 0.961 63.039 62.100 -0.036 0.000 1.134 262 T CB -0.165 68.701 68.868 -0.004 0.000 0.884 262 T HN 0.302 nan 8.240 nan 0.000 0.479 263 L N 0.675 121.873 121.223 -0.042 0.000 2.027 263 L HA 0.258 4.614 4.340 0.028 0.000 0.206 263 L C 2.354 179.210 176.870 -0.024 0.000 1.074 263 L CA 1.617 56.432 54.840 -0.041 0.000 0.745 263 L CB -0.703 41.311 42.059 -0.076 0.000 0.898 263 L HN 0.310 nan 8.230 nan 0.000 0.433 264 L N -1.034 120.176 121.223 -0.021 0.000 2.093 264 L HA -0.138 4.219 4.340 0.028 0.000 0.208 264 L C 2.456 179.351 176.870 0.041 0.000 1.085 264 L CA 1.188 56.036 54.840 0.014 0.000 0.755 264 L CB -0.668 41.408 42.059 0.029 0.000 0.904 264 L HN 0.242 nan 8.230 nan 0.000 0.435 265 S N -0.933 114.793 115.700 0.044 0.000 2.402 265 S HA -0.170 4.317 4.470 0.028 0.000 0.229 265 S C 2.175 176.798 174.600 0.038 0.000 1.021 265 S CA 1.549 59.795 58.200 0.078 0.000 0.974 265 S CB -0.077 63.178 63.200 0.091 0.000 0.800 265 S HN 0.389 nan 8.310 nan 0.000 0.484 266 S N -0.139 115.571 115.700 0.017 0.000 2.446 266 S HA -0.010 4.477 4.470 0.028 0.000 0.225 266 S C 0.866 175.466 174.600 -0.000 0.000 1.016 266 S CA 0.245 58.449 58.200 0.007 0.000 0.943 266 S CB -0.225 62.974 63.200 -0.001 0.000 0.786 266 S HN 0.556 nan 8.310 nan 0.000 0.508 267 C N 3.535 122.834 119.300 -0.001 0.000 2.560 267 C HA 0.390 4.866 4.460 0.028 0.000 0.506 267 C C 1.859 176.846 174.990 -0.004 0.000 1.116 267 C CA -0.385 58.627 59.018 -0.010 0.000 1.425 267 C CB -1.580 26.151 27.740 -0.015 0.000 1.543 267 C HN 0.699 nan 8.230 nan 0.000 0.586 268 S N 0.992 116.691 115.700 -0.002 0.000 2.595 268 S HA -0.150 4.337 4.470 0.028 0.000 0.235 268 S C 1.398 175.993 174.600 -0.008 0.000 0.974 268 S CA 0.440 58.640 58.200 -0.001 0.000 0.942 268 S CB -0.308 62.892 63.200 0.000 0.000 0.766 268 S HN 0.907 nan 8.310 nan 0.000 0.536 269 R N -0.218 120.272 120.500 -0.016 0.000 2.577 269 R HA 0.457 4.813 4.340 0.028 0.000 0.344 269 R C -0.247 176.037 176.300 -0.028 0.000 1.037 269 R CA -0.720 55.367 56.100 -0.022 0.000 1.102 269 R CB -0.340 29.944 30.300 -0.028 0.000 1.313 269 R HN 0.238 nan 8.270 nan 0.000 0.561 270 L N 2.068 123.278 121.223 -0.021 0.000 2.499 270 L HA 0.036 4.392 4.340 0.028 0.000 0.273 270 L C 0.561 177.422 176.870 -0.016 0.000 1.195 270 L CA 0.932 55.758 54.840 -0.023 0.000 0.882 270 L CB 1.156 43.210 42.059 -0.009 0.000 1.133 270 L HN 0.230 nan 8.230 nan 0.000 0.483 271 D N 1.692 122.076 120.400 -0.026 0.000 2.725 271 D HA 0.098 4.755 4.640 0.028 0.000 0.269 271 D C -0.287 176.013 176.300 -0.001 0.000 1.018 271 D CA 0.549 54.539 54.000 -0.016 0.000 0.956 271 D CB 0.476 41.257 40.800 -0.032 0.000 1.141 271 D HN 0.667 nan 8.370 nan 0.000 0.478 272 E N 0.050 120.242 120.200 -0.014 0.000 2.166 272 E HA 0.458 4.824 4.350 0.028 0.000 0.275 272 E C -1.237 175.381 176.600 0.030 0.000 0.941 272 E CA -0.805 55.600 56.400 0.008 0.000 0.784 272 E CB 2.594 32.296 29.700 0.004 0.000 1.115 272 E HN 0.036 nan 8.360 nan 0.000 0.399 273 L N 3.611 124.870 121.223 0.060 0.000 2.457 273 L HA 0.304 4.660 4.340 0.028 0.000 0.266 273 L C -1.428 175.510 176.870 0.114 0.000 0.979 273 L CA -0.228 54.661 54.840 0.081 0.000 0.857 273 L CB 1.368 43.474 42.059 0.078 0.000 1.213 273 L HN 0.473 nan 8.230 nan 0.000 0.418 274 N N 4.470 123.248 118.700 0.131 0.000 2.609 274 N HA 0.346 5.102 4.740 0.028 0.000 0.234 274 N C -0.706 174.915 175.510 0.186 0.000 1.001 274 N CA -0.462 52.681 53.050 0.156 0.000 0.926 274 N CB 0.738 39.317 38.487 0.153 0.000 1.130 274 N HN 0.626 nan 8.380 nan 0.000 0.510 275 L N 3.873 125.230 121.223 0.223 0.000 3.100 275 L HA 0.332 4.689 4.340 0.028 0.000 0.259 275 L C -0.261 176.843 176.870 0.390 0.000 1.316 275 L CA -0.307 54.716 54.840 0.305 0.000 0.992 275 L CB -0.191 42.055 42.059 0.312 0.000 1.390 275 L HN 0.456 nan 8.230 nan 0.000 0.550 276 S N -1.928 113.940 115.700 0.279 0.000 2.608 276 S HA 0.511 4.997 4.470 0.028 0.000 0.291 276 S C -0.213 174.477 174.600 0.150 0.000 1.146 276 S CA -0.301 57.993 58.200 0.156 0.000 1.043 276 S CB 0.396 63.660 63.200 0.106 0.000 1.037 276 S HN 0.416 nan 8.310 nan 0.000 0.520 277 W N -0.066 121.041 121.300 -0.322 0.000 5.121 277 W HA -0.208 4.469 4.660 0.028 0.000 0.372 277 W C -0.223 176.162 176.519 -0.224 0.000 1.394 277 W CA -0.495 56.670 57.345 -0.300 0.000 0.885 277 W CB -2.307 27.075 29.460 -0.130 0.000 2.520 277 W HN 0.676 nan 8.180 nan 0.000 1.455 278 C N 2.556 121.748 119.300 -0.181 0.000 2.305 278 C HA 0.101 4.578 4.460 0.028 0.000 0.378 278 C C 2.183 176.752 174.990 -0.701 0.000 1.047 278 C CA -0.165 58.459 59.018 -0.658 0.000 1.385 278 C CB -2.204 24.742 27.740 -1.323 0.000 1.825 278 C HN 0.423 nan 8.230 nan 0.000 0.508 279 F N 0.766 120.604 119.950 -0.187 0.000 2.287 279 F HA -0.134 4.412 4.527 0.031 0.000 0.301 279 F C 1.494 177.207 175.800 -0.146 0.000 1.069 279 F CA 1.682 59.633 58.000 -0.082 0.000 1.372 279 F CB -0.806 38.192 39.000 -0.004 0.000 1.056 279 F HN 0.430 nan 8.300 nan 0.000 0.523 280 D N -0.079 119.867 120.400 -0.755 0.000 2.312 280 D HA -0.035 4.621 4.640 0.028 0.000 0.211 280 D C 0.375 176.487 176.300 -0.314 0.000 0.964 280 D CA 0.802 54.503 54.000 -0.500 0.000 0.877 280 D CB -0.086 40.257 40.800 -0.761 0.000 0.924 280 D HN 0.316 nan 8.370 nan 0.000 0.515 281 F N -1.331 118.381 119.950 -0.396 0.000 2.618 281 F HA 0.587 5.133 4.527 0.032 0.000 0.332 281 F C 0.476 176.154 175.800 -0.203 0.000 1.061 281 F CA -1.397 56.270 58.000 -0.554 0.000 0.974 281 F CB 0.136 38.193 39.000 -1.572 0.000 1.310 281 F HN -0.270 nan 8.300 nan 0.000 0.491 282 T N -2.117 112.563 114.554 0.210 0.000 2.867 282 T HA 0.325 4.691 4.350 0.028 0.000 0.286 282 T C 0.707 175.459 174.700 0.086 0.000 1.022 282 T CA 0.010 62.218 62.100 0.181 0.000 0.933 282 T CB 0.626 69.590 68.868 0.160 0.000 1.280 282 T HN 0.732 nan 8.240 nan 0.000 0.566 283 E N 0.369 120.591 120.200 0.036 0.000 2.038 283 E HA -0.172 4.194 4.350 0.028 0.000 0.195 283 E C 2.239 178.772 176.600 -0.110 0.000 1.000 283 E CA 1.308 57.692 56.400 -0.027 0.000 0.803 283 E CB -0.219 29.472 29.700 -0.014 0.000 0.750 283 E HN 0.608 nan 8.360 nan 0.000 0.448 284 K N 0.133 120.460 120.400 -0.121 0.000 2.127 284 K HA -0.223 4.114 4.320 0.028 0.000 0.208 284 K C 2.044 178.396 176.600 -0.413 0.000 1.047 284 K CA 1.738 57.874 56.287 -0.251 0.000 0.927 284 K CB -0.271 32.059 32.500 -0.282 0.000 0.716 284 K HN 0.260 nan 8.250 nan 0.000 0.450 285 H N -0.392 118.373 119.070 -0.509 0.000 2.357 285 H HA -0.053 4.521 4.556 0.030 0.000 0.301 285 H C 2.032 176.902 175.328 -0.764 0.000 1.082 285 H CA 1.201 56.747 56.048 -0.838 0.000 1.342 285 H CB -0.167 28.548 29.762 -1.745 0.000 1.389 285 H HN -0.096 nan 8.280 nan 0.000 0.511 286 V N 0.857 120.467 119.914 -0.506 0.000 2.490 286 V HA -0.253 3.884 4.120 0.028 0.000 0.250 286 V C 2.000 177.966 176.094 -0.214 0.000 1.061 286 V CA 1.786 63.865 62.300 -0.368 0.000 1.064 286 V CB -0.411 31.263 31.823 -0.248 0.000 0.670 286 V HN 0.514 nan 8.190 nan 0.000 0.461 287 Q N -0.596 119.087 119.800 -0.194 0.000 2.049 287 Q HA -0.107 4.250 4.340 0.028 0.000 0.198 287 Q C 2.403 178.339 176.000 -0.107 0.000 0.971 287 Q CA 1.442 57.170 55.803 -0.126 0.000 0.833 287 Q CB -0.336 28.330 28.738 -0.120 0.000 0.896 287 Q HN 0.512 nan 8.270 nan 0.000 0.434 288 V N 1.501 121.302 119.914 -0.187 0.000 2.392 288 V HA -0.306 3.831 4.120 0.028 0.000 0.249 288 V C 2.305 178.370 176.094 -0.048 0.000 1.059 288 V CA 1.808 64.018 62.300 -0.149 0.000 1.051 288 V CB -1.010 30.598 31.823 -0.358 0.000 0.658 288 V HN 0.397 nan 8.190 nan 0.000 0.455 289 A N 0.765 123.509 122.820 -0.126 0.000 1.841 289 A HA -0.198 4.138 4.320 0.028 0.000 0.216 289 A C 2.390 179.979 177.584 0.008 0.000 1.199 289 A CA 2.693 54.693 52.037 -0.061 0.000 0.621 289 A CB -0.997 17.939 19.000 -0.107 0.000 0.835 289 A HN 0.673 nan 8.150 nan 0.000 0.445 290 V N -2.546 117.364 119.914 -0.007 0.000 2.594 290 V HA 0.021 4.158 4.120 0.028 0.000 0.253 290 V C 2.409 178.508 176.094 0.008 0.000 1.069 290 V CA 1.831 64.138 62.300 0.012 0.000 1.082 290 V CB -1.403 30.422 31.823 0.004 0.000 0.680 290 V HN 0.570 nan 8.190 nan 0.000 0.469 291 A N -0.492 122.342 122.820 0.025 0.000 2.167 291 A HA 0.022 4.359 4.320 0.028 0.000 0.214 291 A C 1.659 179.107 177.584 -0.226 0.000 1.151 291 A CA 1.489 53.496 52.037 -0.050 0.000 0.735 291 A CB -0.594 18.406 19.000 0.000 0.000 0.802 291 A HN 0.798 nan 8.150 nan 0.000 0.467 292 H N -2.529 116.516 119.070 -0.040 0.000 3.540 292 H HA 0.280 4.834 4.556 -0.003 0.000 0.259 292 H C -0.207 175.111 175.328 -0.017 0.000 1.197 292 H CA -0.522 55.508 56.048 -0.030 0.000 1.136 292 H CB 0.278 30.016 29.762 -0.040 0.000 1.605 292 H HN 0.120 nan 8.280 nan 0.000 0.657 293 V N 1.571 121.538 119.914 0.087 0.000 2.655 293 V HA -0.018 4.118 4.120 0.028 0.000 0.300 293 V C 0.992 177.110 176.094 0.039 0.000 1.044 293 V CA -0.033 62.303 62.300 0.060 0.000 1.095 293 V CB 1.319 33.174 31.823 0.054 0.000 0.952 293 V HN 0.413 nan 8.190 nan 0.000 0.485 294 S N 3.051 118.771 115.700 0.033 0.000 2.558 294 S HA 0.002 4.489 4.470 0.028 0.000 0.288 294 S C 1.204 175.814 174.600 0.017 0.000 1.318 294 S CA -0.181 58.030 58.200 0.019 0.000 1.056 294 S CB 0.301 63.508 63.200 0.012 0.000 0.853 294 S HN 0.826 nan 8.310 nan 0.000 0.505 295 E N 1.959 122.165 120.200 0.010 0.000 2.401 295 E HA -0.112 4.255 4.350 0.028 0.000 0.199 295 E C 1.740 178.348 176.600 0.013 0.000 1.023 295 E CA 1.383 57.791 56.400 0.013 0.000 0.859 295 E CB -0.227 29.477 29.700 0.008 0.000 0.780 295 E HN 0.933 nan 8.360 nan 0.000 0.523 296 T N -0.801 113.757 114.554 0.006 0.000 3.118 296 T HA -0.015 4.352 4.350 0.028 0.000 0.260 296 T C 0.855 175.558 174.700 0.005 0.000 1.139 296 T CA -0.270 61.829 62.100 -0.002 0.000 1.085 296 T CB -0.167 68.697 68.868 -0.008 0.000 0.934 296 T HN -0.078 nan 8.240 nan 0.000 0.518 297 I N 3.823 124.405 120.570 0.019 0.000 2.683 297 I HA 0.167 4.354 4.170 0.028 0.000 0.286 297 I C 1.472 177.617 176.117 0.047 0.000 1.175 297 I CA 0.578 61.898 61.300 0.032 0.000 1.429 297 I CB 1.119 39.146 38.000 0.045 0.000 1.371 297 I HN 0.413 nan 8.210 nan 0.000 0.569 298 T N 2.984 117.571 114.554 0.054 0.000 2.966 298 T HA 0.283 4.650 4.350 0.028 0.000 0.254 298 T C 0.386 175.166 174.700 0.134 0.000 0.961 298 T CA -0.172 61.978 62.100 0.085 0.000 0.915 298 T CB 0.026 68.932 68.868 0.064 0.000 1.186 298 T HN 0.579 nan 8.240 nan 0.000 0.505 299 Q N 1.111 120.969 119.800 0.097 0.000 2.320 299 Q HA 0.665 5.022 4.340 0.028 0.000 0.268 299 Q C -2.116 173.941 176.000 0.095 0.000 1.023 299 Q CA -0.782 55.086 55.803 0.108 0.000 0.744 299 Q CB 2.604 31.325 28.738 -0.028 0.000 1.246 299 Q HN 0.298 nan 8.270 nan 0.000 0.462 300 L N 2.868 124.165 121.223 0.124 0.000 2.381 300 L HA 0.556 4.912 4.340 0.028 0.000 0.274 300 L C -1.512 175.434 176.870 0.126 0.000 0.988 300 L CA -0.289 54.621 54.840 0.116 0.000 0.824 300 L CB 1.837 43.963 42.059 0.112 0.000 1.263 300 L HN 0.483 nan 8.230 nan 0.000 0.410 301 N N 5.804 124.584 118.700 0.133 0.000 2.564 301 N HA 0.326 5.083 4.740 0.028 0.000 0.248 301 N C -1.299 174.308 175.510 0.162 0.000 0.986 301 N CA -0.228 52.903 53.050 0.135 0.000 0.921 301 N CB 1.004 39.574 38.487 0.139 0.000 1.136 301 N HN 0.797 nan 8.380 nan 0.000 0.509 302 L N 2.590 123.907 121.223 0.158 0.000 3.100 302 L HA 0.209 4.565 4.340 0.028 0.000 0.259 302 L C 0.478 177.412 176.870 0.108 0.000 1.316 302 L CA -0.267 54.730 54.840 0.262 0.000 0.992 302 L CB 0.079 42.301 42.059 0.272 0.000 1.390 302 L HN 0.436 nan 8.230 nan 0.000 0.550 303 S N -1.707 113.912 115.700 -0.135 0.000 2.652 303 S HA 0.660 5.147 4.470 0.028 0.000 0.270 303 S C 1.138 174.973 174.600 -1.275 0.000 1.243 303 S CA 0.312 58.245 58.200 -0.445 0.000 0.999 303 S CB 1.839 64.895 63.200 -0.240 0.000 0.973 303 S HN 0.562 nan 8.310 nan 0.000 0.544 304 G N -0.202 107.662 108.800 -1.559 0.000 2.175 304 G HA2 -0.213 3.764 3.960 0.028 0.000 0.244 304 G HA3 -0.213 3.764 3.960 0.028 0.000 0.244 304 G C -0.330 173.719 174.900 -1.419 0.000 0.982 304 G CA 0.115 43.741 45.100 -2.458 0.000 0.641 304 G HN 0.819 nan 8.290 nan 0.000 0.527 305 Y N 1.138 121.198 120.300 -0.401 0.000 2.854 305 Y HA 0.616 5.184 4.550 0.031 0.000 0.330 305 Y C 1.575 177.418 175.900 -0.095 0.000 1.037 305 Y CA -1.120 56.892 58.100 -0.147 0.000 1.263 305 Y CB 0.590 39.042 38.460 -0.012 0.000 1.120 305 Y HN 0.124 nan 8.280 nan 0.000 0.532 306 R N 1.512 122.009 120.500 -0.004 0.000 2.009 306 R HA -0.172 4.185 4.340 0.028 0.000 0.146 306 R C 1.866 178.208 176.300 0.070 0.000 0.735 306 R CA 1.559 57.677 56.100 0.030 0.000 1.462 306 R CB -0.299 30.034 30.300 0.055 0.000 0.579 306 R HN 0.483 nan 8.270 nan 0.000 0.633 307 K N 0.965 121.411 120.400 0.077 0.000 2.589 307 K HA -0.064 4.272 4.320 0.028 0.000 0.195 307 K C 0.646 177.289 176.600 0.071 0.000 1.040 307 K CA 1.565 57.893 56.287 0.069 0.000 0.950 307 K CB -0.280 32.258 32.500 0.064 0.000 0.781 307 K HN 0.223 nan 8.250 nan 0.000 0.486 308 N N 0.066 118.826 118.700 0.100 0.000 2.353 308 N HA 0.029 4.785 4.740 0.028 0.000 0.185 308 N C -0.636 174.917 175.510 0.072 0.000 1.098 308 N CA 0.084 53.190 53.050 0.093 0.000 0.872 308 N CB 0.275 38.843 38.487 0.134 0.000 0.970 308 N HN 0.218 nan 8.380 nan 0.000 0.467 309 L N 2.560 123.836 121.223 0.088 0.000 2.301 309 L HA 0.296 4.653 4.340 0.028 0.000 0.278 309 L C -0.471 176.424 176.870 0.041 0.000 1.022 309 L CA -0.440 54.442 54.840 0.069 0.000 0.854 309 L CB 0.720 42.849 42.059 0.116 0.000 1.226 309 L HN -0.164 nan 8.230 nan 0.000 0.429 310 Q N 2.477 122.288 119.800 0.018 0.000 2.317 310 Q HA 0.128 4.484 4.340 0.028 0.000 0.229 310 Q C 0.822 176.818 176.000 -0.007 0.000 0.984 310 Q CA -0.168 55.637 55.803 0.004 0.000 0.911 310 Q CB 1.066 29.801 28.738 -0.006 0.000 1.217 310 Q HN 0.617 nan 8.270 nan 0.000 0.501 311 K N 0.615 121.001 120.400 -0.023 0.000 2.057 311 K HA -0.172 4.165 4.320 0.028 0.000 0.207 311 K C 1.691 178.262 176.600 -0.049 0.000 1.049 311 K CA 1.694 57.951 56.287 -0.050 0.000 0.931 311 K CB -0.009 32.452 32.500 -0.066 0.000 0.714 311 K HN 0.632 nan 8.250 nan 0.000 0.440 312 S N 0.764 116.441 115.700 -0.037 0.000 2.419 312 S HA -0.163 4.323 4.470 0.028 0.000 0.235 312 S C 1.385 175.968 174.600 -0.028 0.000 1.019 312 S CA 1.465 59.645 58.200 -0.035 0.000 0.982 312 S CB -0.304 62.879 63.200 -0.029 0.000 0.789 312 S HN 0.334 nan 8.310 nan 0.000 0.490 313 D N 1.356 121.744 120.400 -0.021 0.000 2.183 313 D HA 0.031 4.687 4.640 0.028 0.000 0.203 313 D C 1.882 178.182 176.300 -0.001 0.000 0.969 313 D CA 0.626 54.618 54.000 -0.013 0.000 0.842 313 D CB -0.264 40.530 40.800 -0.009 0.000 0.957 313 D HN 0.370 nan 8.370 nan 0.000 0.484 314 L N 0.735 121.955 121.223 -0.006 0.000 2.217 314 L HA -0.124 4.232 4.340 0.028 0.000 0.211 314 L C 2.103 178.961 176.870 -0.021 0.000 1.107 314 L CA 0.764 55.603 54.840 -0.001 0.000 0.783 314 L CB 0.032 42.060 42.059 -0.053 0.000 0.919 314 L HN -0.081 nan 8.230 nan 0.000 0.442 315 S N -0.709 114.968 115.700 -0.038 0.000 2.345 315 S HA -0.165 4.321 4.470 0.028 0.000 0.219 315 S C 1.791 176.382 174.600 -0.015 0.000 1.031 315 S CA 1.758 59.937 58.200 -0.035 0.000 0.984 315 S CB -0.358 62.818 63.200 -0.040 0.000 0.874 315 S HN 0.473 nan 8.310 nan 0.000 0.451 316 T N 3.346 117.891 114.554 -0.016 0.000 2.653 316 T HA -0.121 4.245 4.350 0.028 0.000 0.268 316 T C 1.720 176.419 174.700 -0.001 0.000 1.035 316 T CA 1.220 63.311 62.100 -0.015 0.000 1.154 316 T CB -0.600 68.254 68.868 -0.023 0.000 0.862 316 T HN 0.199 nan 8.240 nan 0.000 0.441 317 L N 0.986 122.218 121.223 0.014 0.000 1.970 317 L HA -0.141 4.216 4.340 0.028 0.000 0.212 317 L C 2.527 179.426 176.870 0.049 0.000 1.071 317 L CA 1.664 56.526 54.840 0.037 0.000 0.751 317 L CB -0.502 41.594 42.059 0.063 0.000 0.889 317 L HN 0.146 nan 8.230 nan 0.000 0.432 318 V N -0.046 119.901 119.914 0.055 0.000 2.469 318 V HA -0.291 3.845 4.120 0.028 0.000 0.251 318 V C 2.659 178.782 176.094 0.048 0.000 1.064 318 V CA 2.003 64.343 62.300 0.067 0.000 1.066 318 V CB -0.851 31.007 31.823 0.059 0.000 0.667 318 V HN 0.489 nan 8.190 nan 0.000 0.461 319 R N 0.179 120.694 120.500 0.026 0.000 2.073 319 R HA -0.065 4.291 4.340 0.028 0.000 0.229 319 R C 2.444 178.754 176.300 0.017 0.000 1.120 319 R CA 1.272 57.382 56.100 0.017 0.000 0.967 319 R CB -0.035 30.265 30.300 0.000 0.000 0.862 319 R HN 0.428 nan 8.270 nan 0.000 0.436 320 R N -1.305 119.202 120.500 0.011 0.000 2.246 320 R HA 0.128 4.484 4.340 0.028 0.000 0.199 320 R C 0.119 176.432 176.300 0.021 0.000 0.984 320 R CA 0.204 56.307 56.100 0.004 0.000 1.015 320 R CB 0.556 30.846 30.300 -0.018 0.000 0.930 320 R HN 0.117 nan 8.270 nan 0.000 0.475 321 C N 1.864 121.188 119.300 0.041 0.000 3.002 321 C HA 0.272 4.748 4.460 0.028 0.000 0.248 321 C C -1.475 173.565 174.990 0.083 0.000 1.153 321 C CA -1.287 57.765 59.018 0.056 0.000 1.502 321 C CB 1.447 29.222 27.740 0.059 0.000 1.805 321 C HN 0.243 nan 8.230 nan 0.000 0.450 322 P HA -0.044 nan 4.420 nan 0.000 0.236 322 P C 0.582 178.005 177.300 0.205 0.000 1.177 322 P CA 1.168 64.352 63.100 0.140 0.000 0.773 322 P CB 0.261 32.041 31.700 0.134 0.000 0.878 323 N N 0.181 118.960 118.700 0.132 0.000 2.314 323 N HA 0.096 4.853 4.740 0.028 0.000 0.200 323 N C 0.572 176.149 175.510 0.112 0.000 1.135 323 N CA 0.020 53.124 53.050 0.089 0.000 0.835 323 N CB 0.124 38.600 38.487 -0.019 0.000 0.989 323 N HN 0.287 nan 8.380 nan 0.000 0.478 324 L N 1.095 122.404 121.223 0.144 0.000 2.513 324 L HA 0.028 4.384 4.340 0.028 0.000 0.272 324 L C 1.385 178.350 176.870 0.159 0.000 1.187 324 L CA -0.168 54.756 54.840 0.140 0.000 0.895 324 L CB 0.933 43.068 42.059 0.127 0.000 1.147 324 L HN -0.115 nan 8.230 nan 0.000 0.483 325 V N 1.330 121.351 119.914 0.179 0.000 3.151 325 V HA 0.058 4.194 4.120 0.028 0.000 0.241 325 V C 0.011 176.173 176.094 0.113 0.000 1.173 325 V CA 0.311 62.712 62.300 0.169 0.000 1.154 325 V CB -0.072 31.900 31.823 0.249 0.000 0.898 325 V HN 0.674 nan 8.190 nan 0.000 0.473 326 H N 0.252 119.399 119.070 0.129 0.000 2.505 326 H HA 0.739 5.312 4.556 0.027 0.000 0.338 326 H C -1.097 174.272 175.328 0.068 0.000 1.057 326 H CA -0.473 55.652 56.048 0.128 0.000 1.202 326 H CB 1.882 31.709 29.762 0.108 0.000 1.466 326 H HN 0.081 nan 8.280 nan 0.000 0.499 327 L N 3.292 124.578 121.223 0.105 0.000 2.446 327 L HA 0.333 4.689 4.340 0.028 0.000 0.268 327 L C -1.341 175.532 176.870 0.004 0.000 0.975 327 L CA -0.470 54.396 54.840 0.045 0.000 0.848 327 L CB 1.536 43.578 42.059 -0.028 0.000 1.225 327 L HN 0.618 nan 8.230 nan 0.000 0.410 328 D N 5.254 125.688 120.400 0.056 0.000 2.392 328 D HA 0.351 5.008 4.640 0.028 0.000 0.228 328 D C -0.147 176.176 176.300 0.039 0.000 1.074 328 D CA -0.082 53.945 54.000 0.045 0.000 0.838 328 D CB 1.273 42.123 40.800 0.084 0.000 1.067 328 D HN 0.669 nan 8.370 nan 0.000 0.511 329 L N 2.422 123.654 121.223 0.017 0.000 3.289 329 L HA 0.166 4.522 4.340 0.028 0.000 0.291 329 L C 0.617 177.481 176.870 -0.010 0.000 1.279 329 L CA -0.315 54.544 54.840 0.033 0.000 1.025 329 L CB 0.591 42.715 42.059 0.107 0.000 1.413 329 L HN 0.155 nan 8.230 nan 0.000 0.593 330 S N 0.756 116.441 115.700 -0.025 0.000 2.554 330 S HA -0.068 4.418 4.470 0.028 0.000 0.290 330 S C 0.544 175.071 174.600 -0.121 0.000 1.309 330 S CA 0.256 58.434 58.200 -0.036 0.000 1.047 330 S CB 0.173 63.391 63.200 0.030 0.000 0.828 330 S HN 0.489 nan 8.310 nan 0.000 0.509 331 D N 0.312 120.632 120.400 -0.132 0.000 2.870 331 D HA -0.129 4.528 4.640 0.028 0.000 0.228 331 D C -0.705 175.494 176.300 -0.169 0.000 1.147 331 D CA 0.729 54.621 54.000 -0.180 0.000 0.757 331 D CB -1.557 39.102 40.800 -0.234 0.000 1.091 331 D HN 0.394 nan 8.370 nan 0.000 0.429 332 S N 0.331 115.973 115.700 -0.097 0.000 3.315 332 S HA 0.265 4.752 4.470 0.028 0.000 0.195 332 S C 1.732 176.331 174.600 -0.002 0.000 1.394 332 S CA -0.600 57.584 58.200 -0.027 0.000 0.983 332 S CB 1.406 64.623 63.200 0.028 0.000 1.370 332 S HN 0.135 nan 8.310 nan 0.000 0.491 333 V N 2.323 122.240 119.914 0.004 0.000 2.363 333 V HA -0.290 3.847 4.120 0.028 0.000 0.254 333 V C 2.325 178.456 176.094 0.061 0.000 1.074 333 V CA 1.822 64.157 62.300 0.058 0.000 1.069 333 V CB -0.488 31.397 31.823 0.103 0.000 0.659 333 V HN 0.678 nan 8.190 nan 0.000 0.455 334 M N -1.088 118.540 119.600 0.046 0.000 2.296 334 M HA 0.049 4.546 4.480 0.028 0.000 0.265 334 M C 0.915 177.227 176.300 0.020 0.000 1.064 334 M CA 0.860 56.181 55.300 0.034 0.000 1.109 334 M CB -1.016 31.600 32.600 0.027 0.000 1.396 334 M HN 0.218 nan 8.290 nan 0.000 0.430 335 L N 1.370 122.610 121.223 0.028 0.000 2.462 335 L HA 0.049 4.406 4.340 0.028 0.000 0.272 335 L C 0.544 177.419 176.870 0.007 0.000 1.166 335 L CA 0.307 55.160 54.840 0.021 0.000 0.880 335 L CB -0.016 42.088 42.059 0.075 0.000 1.142 335 L HN 0.140 nan 8.230 nan 0.000 0.473 336 K N 1.879 122.242 120.400 -0.062 0.000 2.280 336 K HA 0.221 4.558 4.320 0.028 0.000 0.234 336 K C 0.879 177.284 176.600 -0.326 0.000 1.028 336 K CA -0.852 55.358 56.287 -0.128 0.000 0.882 336 K CB 0.926 33.351 32.500 -0.124 0.000 1.194 336 K HN 0.561 nan 8.250 nan 0.000 0.458 337 N N 1.089 119.466 118.700 -0.537 0.000 2.585 337 N HA -0.170 4.587 4.740 0.028 0.000 0.188 337 N C 0.303 175.215 175.510 -0.996 0.000 1.102 337 N CA 1.191 53.450 53.050 -1.318 0.000 0.920 337 N CB -0.231 37.671 38.487 -0.975 0.000 0.963 337 N HN 0.571 nan 8.380 nan 0.000 0.447 338 D N -0.587 119.522 120.400 -0.486 0.000 2.323 338 D HA 0.015 4.671 4.640 0.028 0.000 0.239 338 D C 0.824 176.953 176.300 -0.285 0.000 1.129 338 D CA -0.341 53.474 54.000 -0.307 0.000 0.865 338 D CB -0.769 39.919 40.800 -0.187 0.000 0.913 338 D HN 0.246 nan 8.370 nan 0.000 0.517 339 C N -0.652 118.440 119.300 -0.346 0.000 2.558 339 C HA 0.139 4.615 4.460 0.028 0.000 0.288 339 C C 2.022 176.724 174.990 -0.480 0.000 1.338 339 C CA -0.394 58.408 59.018 -0.359 0.000 1.760 339 C CB -0.934 26.617 27.740 -0.316 0.000 2.159 339 C HN 0.209 nan 8.230 nan 0.000 0.518 340 F N 2.970 122.553 119.950 -0.611 0.000 2.176 340 F HA -0.248 4.295 4.527 0.027 0.000 0.301 340 F C 2.538 177.550 175.800 -1.313 0.000 1.071 340 F CA 1.611 59.120 58.000 -0.817 0.000 1.289 340 F CB -1.582 37.114 39.000 -0.507 0.000 1.028 340 F HN 0.515 nan 8.300 nan 0.000 0.494 341 Q N -0.321 119.174 119.800 -0.509 0.000 2.437 341 Q HA -0.171 4.186 4.340 0.028 0.000 0.210 341 Q C 1.507 177.400 176.000 -0.179 0.000 0.972 341 Q CA 1.458 57.133 55.803 -0.213 0.000 0.903 341 Q CB -0.349 28.386 28.738 -0.004 0.000 0.967 341 Q HN 0.325 nan 8.270 nan 0.000 0.486 342 E N 0.447 120.436 120.200 -0.351 0.000 2.166 342 E HA 0.097 4.463 4.350 0.028 0.000 0.192 342 E C 1.182 177.718 176.600 -0.107 0.000 0.967 342 E CA 0.453 56.714 56.400 -0.232 0.000 0.840 342 E CB -0.005 29.503 29.700 -0.319 0.000 0.795 342 E HN 0.439 nan 8.360 nan 0.000 0.470 343 F N -0.625 119.221 119.950 -0.173 0.000 2.293 343 F HA -0.082 4.461 4.527 0.026 0.000 0.300 343 F C 1.504 177.312 175.800 0.015 0.000 1.086 343 F CA 0.295 58.221 58.000 -0.124 0.000 1.375 343 F CB -0.105 38.758 39.000 -0.228 0.000 1.045 343 F HN 0.056 nan 8.300 nan 0.000 0.516 344 F N 0.080 120.127 119.950 0.163 0.000 2.293 344 F HA -0.157 4.387 4.527 0.028 0.000 0.300 344 F C 1.974 177.797 175.800 0.038 0.000 1.086 344 F CA 0.360 58.407 58.000 0.078 0.000 1.375 344 F CB -0.358 38.678 39.000 0.060 0.000 1.045 344 F HN -0.013 nan 8.300 nan 0.000 0.516 345 Q N 0.644 120.573 119.800 0.214 0.000 2.415 345 Q HA 0.116 4.473 4.340 0.028 0.000 0.206 345 Q C -0.215 175.842 176.000 0.094 0.000 0.946 345 Q CA 0.223 56.097 55.803 0.120 0.000 0.951 345 Q CB 0.200 28.988 28.738 0.084 0.000 1.026 345 Q HN 0.415 nan 8.270 nan 0.000 0.510 346 L N 1.351 122.642 121.223 0.114 0.000 2.294 346 L HA 0.302 4.659 4.340 0.028 0.000 0.283 346 L C 0.388 177.256 176.870 -0.003 0.000 1.015 346 L CA -0.473 54.421 54.840 0.090 0.000 0.831 346 L CB 1.050 43.190 42.059 0.135 0.000 1.217 346 L HN 0.080 nan 8.230 nan 0.000 0.420 347 N N 2.020 120.624 118.700 -0.159 0.000 2.322 347 N HA 0.041 4.797 4.740 0.028 0.000 0.194 347 N C 0.113 175.191 175.510 -0.720 0.000 1.126 347 N CA 0.545 53.328 53.050 -0.445 0.000 0.845 347 N CB 0.494 38.632 38.487 -0.582 0.000 0.976 347 N HN 0.602 nan 8.380 nan 0.000 0.475 348 Y N -0.572 119.739 120.300 0.019 0.000 2.672 348 Y HA 0.261 4.828 4.550 0.028 0.000 0.252 348 Y C 0.196 176.085 175.900 -0.018 0.000 1.132 348 Y CA -0.836 57.267 58.100 0.004 0.000 1.228 348 Y CB 0.491 38.964 38.460 0.021 0.000 1.310 348 Y HN -0.098 nan 8.280 nan 0.000 0.549 349 L N 3.221 124.482 121.223 0.064 0.000 2.500 349 L HA 0.075 4.432 4.340 0.028 0.000 0.272 349 L C 0.888 177.693 176.870 -0.108 0.000 1.149 349 L CA 0.954 55.787 54.840 -0.011 0.000 0.897 349 L CB 0.532 42.576 42.059 -0.025 0.000 1.178 349 L HN 0.473 nan 8.230 nan 0.000 0.473 350 Q N 2.323 121.987 119.800 -0.226 0.000 2.140 350 Q HA 0.269 4.625 4.340 0.028 0.000 0.227 350 Q C -0.744 174.777 176.000 -0.799 0.000 0.798 350 Q CA -0.179 55.362 55.803 -0.437 0.000 0.987 350 Q CB 0.468 28.947 28.738 -0.432 0.000 1.161 350 Q HN 0.746 nan 8.270 nan 0.000 0.480 351 H N 0.517 119.437 119.070 -0.250 0.000 3.018 351 H HA 0.577 5.149 4.556 0.027 0.000 0.334 351 H C -1.996 173.205 175.328 -0.212 0.000 0.983 351 H CA -0.687 55.199 56.048 -0.271 0.000 1.363 351 H CB 2.141 31.612 29.762 -0.485 0.000 1.668 351 H HN 0.072 nan 8.280 nan 0.000 0.513 352 L N 2.013 123.165 121.223 -0.118 0.000 2.401 352 L HA 0.692 5.049 4.340 0.028 0.000 0.266 352 L C -0.916 175.861 176.870 -0.154 0.000 0.991 352 L CA -0.214 54.498 54.840 -0.213 0.000 0.818 352 L CB 2.299 44.117 42.059 -0.402 0.000 1.321 352 L HN 0.537 nan 8.230 nan 0.000 0.413 353 S N 4.925 120.546 115.700 -0.131 0.000 2.605 353 S HA 0.640 5.127 4.470 0.028 0.000 0.308 353 S C -0.073 174.490 174.600 -0.062 0.000 1.113 353 S CA -0.350 57.812 58.200 -0.064 0.000 1.049 353 S CB 1.082 64.289 63.200 0.012 0.000 1.001 353 S HN 0.624 nan 8.310 nan 0.000 0.480 354 L N 1.661 122.852 121.223 -0.053 0.000 3.358 354 L HA 0.283 4.640 4.340 0.028 0.000 0.301 354 L C 0.261 177.117 176.870 -0.023 0.000 1.276 354 L CA -0.151 54.677 54.840 -0.020 0.000 1.028 354 L CB 0.726 42.787 42.059 0.003 0.000 1.421 354 L HN 0.450 nan 8.230 nan 0.000 0.604 355 S N 0.941 116.643 115.700 0.003 0.000 2.563 355 S HA 0.090 4.576 4.470 0.028 0.000 0.294 355 S C 0.923 175.476 174.600 -0.077 0.000 1.279 355 S CA 0.180 58.401 58.200 0.035 0.000 1.069 355 S CB 0.221 63.528 63.200 0.177 0.000 0.828 355 S HN 0.456 nan 8.310 nan 0.000 0.497 356 R N -0.179 120.208 120.500 -0.188 0.000 3.770 356 R HA -0.171 4.185 4.340 0.028 0.000 0.305 356 R C -0.789 175.002 176.300 -0.848 0.000 1.184 356 R CA 0.500 56.207 56.100 -0.654 0.000 0.823 356 R CB -2.487 27.567 30.300 -0.410 0.000 1.285 356 R HN 0.588 nan 8.270 nan 0.000 0.499 357 C N 1.240 120.301 119.300 -0.398 0.000 2.138 357 C HA 0.204 4.680 4.460 0.028 0.000 0.398 357 C C 1.632 176.556 174.990 -0.109 0.000 1.029 357 C CA -0.626 58.272 59.018 -0.201 0.000 1.426 357 C CB -1.314 26.411 27.740 -0.025 0.000 1.652 357 C HN 0.422 nan 8.230 nan 0.000 0.486 358 Y N -0.117 120.220 120.300 0.061 0.000 2.384 358 Y HA -0.178 4.389 4.550 0.028 0.000 0.289 358 Y C 1.680 177.604 175.900 0.040 0.000 1.152 358 Y CA 0.824 58.955 58.100 0.051 0.000 1.258 358 Y CB -0.104 38.384 38.460 0.045 0.000 0.979 358 Y HN 0.547 nan 8.280 nan 0.000 0.549 359 D N 0.134 120.635 120.400 0.167 0.000 2.328 359 D HA 0.113 4.770 4.640 0.028 0.000 0.226 359 D C -0.184 176.151 176.300 0.057 0.000 1.066 359 D CA 0.433 54.490 54.000 0.095 0.000 0.861 359 D CB -0.047 40.790 40.800 0.062 0.000 0.912 359 D HN 0.260 nan 8.370 nan 0.000 0.521 360 I N 1.855 122.474 120.570 0.082 0.000 2.307 360 I HA 0.168 4.355 4.170 0.028 0.000 0.287 360 I C 0.192 176.363 176.117 0.090 0.000 1.054 360 I CA -0.605 60.744 61.300 0.081 0.000 1.218 360 I CB 0.831 38.937 38.000 0.177 0.000 1.398 360 I HN -0.219 nan 8.210 nan 0.000 0.475 361 I N 8.769 129.368 120.570 0.049 0.000 2.741 361 I HA -0.050 4.136 4.170 0.028 0.000 0.288 361 I C -1.158 175.008 176.117 0.082 0.000 1.192 361 I CA -0.945 60.388 61.300 0.055 0.000 1.426 361 I CB 0.227 38.242 38.000 0.025 0.000 1.367 361 I HN 0.354 nan 8.210 nan 0.000 0.563 362 P HA -0.228 nan 4.420 nan 0.000 0.218 362 P C 1.069 178.415 177.300 0.077 0.000 1.154 362 P CA 1.425 64.569 63.100 0.075 0.000 0.872 362 P CB 0.230 31.964 31.700 0.056 0.000 0.790 363 E N -1.105 119.135 120.200 0.066 0.000 2.051 363 E HA -0.161 4.206 4.350 0.028 0.000 0.192 363 E C 2.052 178.712 176.600 0.101 0.000 0.991 363 E CA 1.956 58.395 56.400 0.066 0.000 0.799 363 E CB -1.751 27.977 29.700 0.047 0.000 0.748 363 E HN 0.384 nan 8.360 nan 0.000 0.449 364 T N -0.424 114.197 114.554 0.113 0.000 2.869 364 T HA -0.168 4.199 4.350 0.028 0.000 0.270 364 T C 1.838 176.754 174.700 0.360 0.000 1.082 364 T CA 0.871 63.073 62.100 0.169 0.000 1.123 364 T CB -0.467 68.429 68.868 0.047 0.000 0.856 364 T HN 0.087 nan 8.240 nan 0.000 0.499 365 L N -0.306 121.094 121.223 0.295 0.000 2.263 365 L HA -0.041 4.316 4.340 0.028 0.000 0.216 365 L C 2.526 179.480 176.870 0.141 0.000 1.111 365 L CA 0.653 55.629 54.840 0.228 0.000 0.773 365 L CB -0.657 41.459 42.059 0.096 0.000 0.906 365 L HN 0.288 nan 8.230 nan 0.000 0.439 366 L N 0.046 121.353 121.223 0.140 0.000 2.131 366 L HA -0.208 4.149 4.340 0.028 0.000 0.210 366 L C 2.300 179.257 176.870 0.144 0.000 1.092 366 L CA 1.694 56.596 54.840 0.103 0.000 0.759 366 L CB -0.460 41.650 42.059 0.085 0.000 0.903 366 L HN 0.238 nan 8.230 nan 0.000 0.435 367 E N -0.554 119.791 120.200 0.242 0.000 2.209 367 E HA -0.222 4.145 4.350 0.028 0.000 0.196 367 E C 2.044 178.854 176.600 0.350 0.000 0.993 367 E CA 1.086 57.687 56.400 0.334 0.000 0.819 367 E CB -0.300 29.726 29.700 0.543 0.000 0.745 367 E HN 0.520 nan 8.360 nan 0.000 0.477 368 L N 0.385 121.720 121.223 0.188 0.000 2.642 368 L HA -0.070 4.287 4.340 0.028 0.000 0.236 368 L C 2.114 179.070 176.870 0.143 0.000 1.169 368 L CA 0.377 55.276 54.840 0.097 0.000 0.851 368 L CB -0.378 41.574 42.059 -0.178 0.000 0.968 368 L HN 0.195 nan 8.230 nan 0.000 0.453 369 G N -0.886 107.997 108.800 0.139 0.000 2.744 369 G HA2 -0.112 3.864 3.960 0.028 0.000 0.211 369 G HA3 -0.112 3.864 3.960 0.028 0.000 0.211 369 G C 1.390 176.314 174.900 0.040 0.000 1.143 369 G CA -0.073 45.115 45.100 0.147 0.000 0.788 369 G HN 0.257 nan 8.290 nan 0.000 0.534 370 E N 0.630 120.823 120.200 -0.011 0.000 2.107 370 E HA -0.011 4.355 4.350 0.028 0.000 0.191 370 E C 1.122 177.615 176.600 -0.178 0.000 0.982 370 E CA 0.131 56.382 56.400 -0.250 0.000 0.809 370 E CB -0.032 29.166 29.700 -0.837 0.000 0.756 370 E HN 0.441 nan 8.360 nan 0.000 0.459 371 I N 3.533 124.120 120.570 0.029 0.000 2.576 371 I HA -0.037 4.149 4.170 0.028 0.000 0.288 371 I C -1.476 174.618 176.117 -0.039 0.000 1.126 371 I CA -1.059 60.279 61.300 0.063 0.000 1.362 371 I CB 0.328 38.417 38.000 0.149 0.000 1.419 371 I HN -0.137 nan 8.210 nan 0.000 0.533 372 P HA -0.144 nan 4.420 nan 0.000 0.215 372 P C 1.569 178.792 177.300 -0.128 0.000 1.157 372 P CA 1.257 64.270 63.100 -0.144 0.000 0.863 372 P CB 0.034 31.655 31.700 -0.133 0.000 0.787 373 T N -2.922 111.574 114.554 -0.096 0.000 3.007 373 T HA -0.035 4.332 4.350 0.028 0.000 0.270 373 T C 0.802 175.446 174.700 -0.094 0.000 1.107 373 T CA -0.001 62.048 62.100 -0.084 0.000 1.118 373 T CB -0.994 67.828 68.868 -0.076 0.000 0.889 373 T HN -0.133 nan 8.240 nan 0.000 0.506 374 L N 1.951 123.129 121.223 -0.075 0.000 2.559 374 L HA 0.158 4.515 4.340 0.028 0.000 0.274 374 L C 1.059 177.895 176.870 -0.056 0.000 1.205 374 L CA 0.437 55.223 54.840 -0.091 0.000 0.907 374 L CB 0.373 42.413 42.059 -0.030 0.000 1.153 374 L HN -0.027 nan 8.230 nan 0.000 0.490 375 K N 1.999 122.287 120.400 -0.187 0.000 2.387 375 K HA 0.239 4.575 4.320 0.028 0.000 0.197 375 K C 0.161 176.705 176.600 -0.094 0.000 1.127 375 K CA 0.819 57.029 56.287 -0.128 0.000 0.950 375 K CB 0.437 32.814 32.500 -0.205 0.000 1.017 375 K HN 0.781 nan 8.250 nan 0.000 0.519 376 T N -0.829 113.650 114.554 -0.125 0.000 2.933 376 T HA 0.605 4.971 4.350 0.028 0.000 0.305 376 T C -1.229 173.422 174.700 -0.081 0.000 1.092 376 T CA -0.891 61.186 62.100 -0.037 0.000 1.008 376 T CB 1.826 70.770 68.868 0.127 0.000 1.102 376 T HN -0.076 nan 8.240 nan 0.000 0.469 377 L N 2.052 123.206 121.223 -0.115 0.000 2.409 377 L HA 0.601 4.957 4.340 0.028 0.000 0.272 377 L C -1.264 175.489 176.870 -0.194 0.000 0.980 377 L CA -0.411 54.335 54.840 -0.157 0.000 0.826 377 L CB 2.072 44.023 42.059 -0.182 0.000 1.268 377 L HN 0.697 nan 8.230 nan 0.000 0.407 378 Q N 5.288 124.983 119.800 -0.176 0.000 2.348 378 Q HA 0.584 4.941 4.340 0.028 0.000 0.265 378 Q C -0.799 175.072 176.000 -0.215 0.000 0.998 378 Q CA -0.399 55.261 55.803 -0.237 0.000 0.831 378 Q CB 2.313 31.036 28.738 -0.025 0.000 1.251 378 Q HN 0.553 nan 8.270 nan 0.000 0.456 379 V N -0.258 119.438 119.914 -0.363 0.000 2.554 379 V HA 0.484 4.620 4.120 0.028 0.000 0.258 379 V C -0.591 175.375 176.094 -0.214 0.000 0.919 379 V CA -0.753 61.428 62.300 -0.198 0.000 0.910 379 V CB -0.454 31.278 31.823 -0.150 0.000 1.100 379 V HN 0.436 nan 8.190 nan 0.000 0.491 380 F N 1.872 121.782 119.950 -0.066 0.000 2.375 380 F HA 0.725 5.269 4.527 0.027 0.000 0.333 380 F C 1.610 177.408 175.800 -0.002 0.000 1.104 380 F CA 0.841 58.814 58.000 -0.046 0.000 1.149 380 F CB 1.664 40.621 39.000 -0.073 0.000 1.190 380 F HN 0.689 nan 8.300 nan 0.000 0.533 381 G N 2.265 111.225 108.800 0.267 0.000 2.168 381 G HA2 -0.316 3.660 3.960 0.028 0.000 0.257 381 G HA3 -0.316 3.660 3.960 0.028 0.000 0.257 381 G C 0.406 175.452 174.900 0.243 0.000 0.997 381 G CA 0.763 46.004 45.100 0.234 0.000 0.708 381 G HN 0.926 nan 8.290 nan 0.000 0.520 382 I N -4.414 116.252 120.570 0.159 0.000 4.620 382 I HA 0.519 4.706 4.170 0.028 0.000 0.347 382 I C -0.211 175.964 176.117 0.097 0.000 1.302 382 I CA -0.415 60.981 61.300 0.160 0.000 1.277 382 I CB 0.871 38.950 38.000 0.132 0.000 1.566 382 I HN -0.073 nan 8.210 nan 0.000 0.547 383 V N 3.607 123.559 119.914 0.064 0.000 2.378 383 V HA 0.506 4.643 4.120 0.028 0.000 0.288 383 V C -2.262 173.853 176.094 0.035 0.000 1.016 383 V CA -1.383 60.936 62.300 0.032 0.000 0.840 383 V CB 1.171 32.984 31.823 -0.017 0.000 0.994 383 V HN 0.054 nan 8.190 nan 0.000 0.431 384 P HA 0.095 nan 4.420 nan 0.000 0.266 384 P C 0.650 177.964 177.300 0.023 0.000 1.195 384 P CA -0.044 63.077 63.100 0.034 0.000 0.768 384 P CB 0.613 32.331 31.700 0.030 0.000 0.838 385 D N 2.275 122.691 120.400 0.027 0.000 2.203 385 D HA -0.148 4.509 4.640 0.028 0.000 0.199 385 D C 1.991 178.297 176.300 0.010 0.000 0.997 385 D CA 1.929 55.941 54.000 0.020 0.000 0.863 385 D CB -0.316 40.500 40.800 0.027 0.000 0.928 385 D HN 0.567 nan 8.370 nan 0.000 0.458 386 G N 0.367 109.174 108.800 0.012 0.000 2.424 386 G HA2 -0.221 3.756 3.960 0.028 0.000 0.214 386 G HA3 -0.221 3.756 3.960 0.028 0.000 0.214 386 G C 1.659 176.561 174.900 0.004 0.000 1.202 386 G CA 1.721 46.826 45.100 0.008 0.000 0.793 386 G HN 0.382 nan 8.290 nan 0.000 0.534 387 T N -0.432 114.126 114.554 0.007 0.000 3.025 387 T HA -0.021 4.346 4.350 0.028 0.000 0.270 387 T C 2.207 176.904 174.700 -0.006 0.000 1.126 387 T CA 1.234 63.337 62.100 0.005 0.000 1.105 387 T CB -0.079 68.797 68.868 0.014 0.000 0.884 387 T HN 0.089 nan 8.240 nan 0.000 0.522 388 L N 0.265 121.481 121.223 -0.013 0.000 2.131 388 L HA 0.248 4.604 4.340 0.028 0.000 0.206 388 L C 2.473 179.320 176.870 -0.038 0.000 1.087 388 L CA 1.571 56.390 54.840 -0.035 0.000 0.767 388 L CB -0.700 41.334 42.059 -0.041 0.000 0.917 388 L HN 0.091 nan 8.230 nan 0.000 0.441 389 Q N -0.784 119.002 119.800 -0.023 0.000 2.245 389 Q HA 0.033 4.390 4.340 0.028 0.000 0.201 389 Q C 2.072 178.059 176.000 -0.021 0.000 0.955 389 Q CA 1.219 57.008 55.803 -0.022 0.000 0.870 389 Q CB -0.156 28.575 28.738 -0.011 0.000 0.945 389 Q HN 0.515 nan 8.270 nan 0.000 0.461 390 L N -0.846 120.368 121.223 -0.015 0.000 2.179 390 L HA -0.090 4.266 4.340 0.028 0.000 0.208 390 L C 1.847 178.706 176.870 -0.018 0.000 1.096 390 L CA 0.349 55.182 54.840 -0.011 0.000 0.779 390 L CB -0.321 41.736 42.059 -0.002 0.000 0.922 390 L HN 0.253 nan 8.230 nan 0.000 0.443 391 L N 0.172 121.379 121.223 -0.026 0.000 2.141 391 L HA -0.159 4.198 4.340 0.028 0.000 0.209 391 L C 2.399 179.231 176.870 -0.063 0.000 1.094 391 L CA 1.755 56.572 54.840 -0.037 0.000 0.763 391 L CB -0.433 41.600 42.059 -0.043 0.000 0.908 391 L HN 0.089 nan 8.230 nan 0.000 0.437 392 K N -0.885 119.476 120.400 -0.066 0.000 2.155 392 K HA -0.090 4.246 4.320 0.028 0.000 0.203 392 K C 1.862 178.425 176.600 -0.063 0.000 1.052 392 K CA 0.858 57.097 56.287 -0.080 0.000 0.948 392 K CB -0.015 32.444 32.500 -0.068 0.000 0.728 392 K HN 0.307 nan 8.250 nan 0.000 0.448 393 E N 1.098 121.274 120.200 -0.039 0.000 2.017 393 E HA -0.178 4.188 4.350 0.028 0.000 0.193 393 E C 2.172 178.760 176.600 -0.021 0.000 0.997 393 E CA 1.395 57.780 56.400 -0.024 0.000 0.804 393 E CB -0.431 29.261 29.700 -0.013 0.000 0.757 393 E HN 0.275 nan 8.360 nan 0.000 0.448 394 A N 1.395 124.204 122.820 -0.018 0.000 1.908 394 A HA -0.115 4.221 4.320 0.028 0.000 0.218 394 A C 1.728 179.309 177.584 -0.005 0.000 1.181 394 A CA 1.040 53.075 52.037 -0.004 0.000 0.627 394 A CB -0.460 18.542 19.000 0.004 0.000 0.818 394 A HN 0.179 nan 8.150 nan 0.000 0.445 395 L N 0.638 121.817 121.223 -0.073 0.000 2.589 395 L HA 0.218 4.575 4.340 0.028 0.000 0.244 395 L C -1.641 175.054 176.870 -0.292 0.000 1.159 395 L CA -1.341 53.373 54.840 -0.210 0.000 1.074 395 L CB 0.871 42.731 42.059 -0.332 0.000 1.391 395 L HN 0.229 nan 8.230 nan 0.000 0.423 396 P HA -0.191 nan 4.420 nan 0.000 0.222 396 P C 1.068 178.326 177.300 -0.070 0.000 1.147 396 P CA 1.438 64.498 63.100 -0.068 0.000 0.790 396 P CB 0.014 31.716 31.700 0.003 0.000 0.780 397 H N -1.705 117.348 119.070 -0.028 0.000 2.495 397 H HA 0.158 4.730 4.556 0.027 0.000 0.287 397 H C 1.181 176.486 175.328 -0.040 0.000 1.033 397 H CA -0.003 56.026 56.048 -0.032 0.000 1.307 397 H CB -1.086 28.655 29.762 -0.036 0.000 1.401 397 H HN 0.078 nan 8.280 nan 0.000 0.555 398 L N 0.336 121.265 121.223 -0.490 0.000 2.431 398 L HA 0.294 4.651 4.340 0.028 0.000 0.260 398 L C -0.164 176.608 176.870 -0.164 0.000 1.098 398 L CA -0.933 53.729 54.840 -0.296 0.000 0.800 398 L CB 1.148 42.973 42.059 -0.390 0.000 1.210 398 L HN 0.189 nan 8.230 nan 0.000 0.465 399 Q N 1.541 121.272 119.800 -0.114 0.000 2.401 399 Q HA 0.497 4.853 4.340 0.028 0.000 0.260 399 Q C -1.254 174.681 176.000 -0.109 0.000 1.034 399 Q CA 0.031 55.788 55.803 -0.076 0.000 0.737 399 Q CB 1.033 29.758 28.738 -0.021 0.000 1.227 399 Q HN 0.359 nan 8.270 nan 0.000 0.488 400 I N 2.998 123.483 120.570 -0.140 0.000 2.359 400 I HA 0.324 4.510 4.170 0.028 0.000 0.294 400 I C -0.016 175.938 176.117 -0.271 0.000 0.987 400 I CA -0.916 60.263 61.300 -0.202 0.000 1.225 400 I CB 1.284 39.167 38.000 -0.196 0.000 1.366 400 I HN 0.630 nan 8.210 nan 0.000 0.466 401 N N 3.465 121.888 118.700 -0.462 0.000 2.705 401 N HA -0.189 4.567 4.740 0.028 0.000 0.255 401 N C 0.730 176.072 175.510 -0.280 0.000 1.008 401 N CA 1.044 53.576 53.050 -0.862 0.000 0.742 401 N CB -1.086 36.720 38.487 -1.136 0.000 0.906 401 N HN 0.946 nan 8.380 nan 0.000 0.541 402 C N -2.742 116.494 119.300 -0.107 0.000 2.674 402 C HA 0.396 4.872 4.460 0.028 0.000 0.276 402 C C 1.088 176.142 174.990 0.107 0.000 1.300 402 C CA 0.310 59.342 59.018 0.023 0.000 1.732 402 C CB -0.499 27.247 27.740 0.010 0.000 2.076 402 C HN 0.574 nan 8.230 nan 0.000 0.548 403 S N -0.822 114.953 115.700 0.126 0.000 2.571 403 S HA 0.532 5.018 4.470 0.028 0.000 0.284 403 S C -0.485 174.146 174.600 0.052 0.000 1.128 403 S CA -0.329 57.953 58.200 0.136 0.000 0.970 403 S CB 0.694 63.971 63.200 0.128 0.000 1.039 403 S HN 0.450 nan 8.310 nan 0.000 0.485 404 H N 1.487 120.498 119.070 -0.098 0.000 2.465 404 H HA 0.387 4.959 4.556 0.027 0.000 0.289 404 H C -0.455 174.456 175.328 -0.694 0.000 1.022 404 H CA 0.933 56.622 56.048 -0.598 0.000 1.340 404 H CB 0.119 29.281 29.762 -1.001 0.000 1.437 404 H HN 0.576 nan 8.280 nan 0.000 0.539 405 F N -0.472 119.535 119.950 0.095 0.000 2.458 405 F HA 0.320 4.863 4.527 0.027 0.000 0.330 405 F C 0.841 176.675 175.800 0.058 0.000 1.082 405 F CA -1.146 56.887 58.000 0.055 0.000 0.995 405 F CB 1.204 40.217 39.000 0.022 0.000 1.170 405 F HN -0.230 nan 8.300 nan 0.000 0.478 406 T N -0.231 114.464 114.554 0.234 0.000 2.899 406 T HA 0.287 4.653 4.350 0.028 0.000 0.295 406 T C 0.912 175.693 174.700 0.134 0.000 1.033 406 T CA 0.299 62.497 62.100 0.163 0.000 1.084 406 T CB 0.586 69.545 68.868 0.153 0.000 0.979 406 T HN 0.879 nan 8.240 nan 0.000 0.532 407 T N 1.121 115.726 114.554 0.086 0.000 3.004 407 T HA 0.328 4.694 4.350 0.028 0.000 0.266 407 T C 0.874 175.593 174.700 0.032 0.000 0.986 407 T CA -0.289 61.837 62.100 0.043 0.000 0.902 407 T CB -0.259 68.618 68.868 0.015 0.000 1.118 407 T HN 0.583 nan 8.240 nan 0.000 0.522 408 I N 2.934 123.526 120.570 0.038 0.000 2.792 408 I HA 0.218 4.405 4.170 0.028 0.000 0.284 408 I C 1.209 177.391 176.117 0.108 0.000 1.166 408 I CA 0.667 61.989 61.300 0.037 0.000 1.375 408 I CB -0.335 37.702 38.000 0.061 0.000 1.421 408 I HN 0.540 nan 8.210 nan 0.000 0.544 409 A N 4.830 127.746 122.820 0.161 0.000 2.869 409 A HA -0.187 4.149 4.320 0.028 0.000 0.280 409 A C 0.377 178.159 177.584 0.330 0.000 1.458 409 A CA 0.487 52.710 52.037 0.311 0.000 0.776 409 A CB -1.340 17.796 19.000 0.227 0.000 1.028 409 A HN 0.662 nan 8.150 nan 0.000 0.547 410 R N -1.147 119.453 120.500 0.167 0.000 2.202 410 R HA 0.381 4.737 4.340 0.028 0.000 0.334 410 R C -1.724 174.287 176.300 -0.481 0.000 1.036 410 R CA -2.133 53.922 56.100 -0.076 0.000 0.878 410 R CB 0.388 30.643 30.300 -0.074 0.000 1.067 410 R HN 0.246 nan 8.270 nan 0.000 0.457 411 P HA -0.139 nan 4.420 nan 0.000 0.216 411 P C 0.199 176.940 177.300 -0.932 0.000 1.153 411 P CA 1.624 63.712 63.100 -1.686 0.000 0.858 411 P CB 0.342 31.365 31.700 -1.128 0.000 0.789 412 T N -3.506 110.733 114.554 -0.525 0.000 2.912 412 T HA 0.650 5.017 4.350 0.028 0.000 0.299 412 T C -0.766 173.794 174.700 -0.232 0.000 1.052 412 T CA -0.813 61.088 62.100 -0.330 0.000 0.996 412 T CB 1.339 70.048 68.868 -0.266 0.000 1.070 412 T HN -0.206 nan 8.240 nan 0.000 0.465 413 I N 2.356 122.824 120.570 -0.171 0.000 2.448 413 I HA 0.682 4.869 4.170 0.028 0.000 0.281 413 I C 0.681 176.729 176.117 -0.115 0.000 1.027 413 I CA -0.271 60.953 61.300 -0.127 0.000 1.111 413 I CB 0.950 38.903 38.000 -0.078 0.000 1.236 413 I HN 1.312 nan 8.210 nan 0.000 0.452 414 G N 5.144 113.861 108.800 -0.138 0.000 2.343 414 G HA2 -0.056 3.921 3.960 0.028 0.000 0.465 414 G HA3 -0.056 3.921 3.960 0.028 0.000 0.465 414 G C -1.878 172.946 174.900 -0.127 0.000 1.282 414 G CA -0.979 44.049 45.100 -0.121 0.000 0.996 414 G HN 0.461 nan 8.290 nan 0.000 0.521 415 N N 0.476 119.114 118.700 -0.104 0.000 2.272 415 N HA 0.560 5.317 4.740 0.028 0.000 0.305 415 N C 0.640 176.104 175.510 -0.076 0.000 1.103 415 N CA -0.083 52.909 53.050 -0.096 0.000 0.791 415 N CB 2.133 40.566 38.487 -0.091 0.000 1.356 415 N HN 1.137 nan 8.380 nan 0.000 0.486 416 K N -0.190 120.167 120.400 -0.072 0.000 3.547 416 K HA -0.174 4.163 4.320 0.028 0.000 0.309 416 K C -0.420 176.143 176.600 -0.061 0.000 1.324 416 K CA 1.379 57.630 56.287 -0.059 0.000 0.988 416 K CB -0.335 32.135 32.500 -0.049 0.000 1.261 416 K HN 0.422 nan 8.250 nan 0.000 0.444 417 K N 1.191 121.548 120.400 -0.072 0.000 2.593 417 K HA 0.117 4.454 4.320 0.028 0.000 0.208 417 K C 0.246 176.792 176.600 -0.089 0.000 1.051 417 K CA 0.339 56.582 56.287 -0.073 0.000 1.111 417 K CB -0.277 32.181 32.500 -0.071 0.000 0.849 417 K HN 0.608 nan 8.250 nan 0.000 0.479 418 N N 0.401 119.045 118.700 -0.092 0.000 2.204 418 N HA -0.149 4.608 4.740 0.028 0.000 0.232 418 N C 0.270 175.720 175.510 -0.100 0.000 1.340 418 N CA -0.435 52.551 53.050 -0.106 0.000 0.883 418 N CB 0.212 38.642 38.487 -0.096 0.000 1.109 418 N HN 0.103 nan 8.380 nan 0.000 0.470 419 Q N -0.850 118.885 119.800 -0.108 0.000 2.411 419 Q HA -0.287 4.069 4.340 0.028 0.000 0.305 419 Q C -0.498 175.454 176.000 -0.082 0.000 1.273 419 Q CA 1.339 57.087 55.803 -0.092 0.000 0.895 419 Q CB -1.129 27.566 28.738 -0.072 0.000 1.198 419 Q HN 0.817 nan 8.270 nan 0.000 0.470 420 E N 0.368 120.507 120.200 -0.101 0.000 2.887 420 E HA 0.212 4.579 4.350 0.028 0.000 0.206 420 E C 0.280 176.818 176.600 -0.103 0.000 0.983 420 E CA -0.338 56.013 56.400 -0.082 0.000 1.141 420 E CB 0.190 29.843 29.700 -0.078 0.000 1.061 420 E HN 0.567 nan 8.360 nan 0.000 0.468 421 I N 2.276 122.771 120.570 -0.125 0.000 3.492 421 I HA -0.251 3.936 4.170 0.028 0.000 0.310 421 I C -0.314 175.816 176.117 0.022 0.000 1.254 421 I CA 0.809 62.011 61.300 -0.163 0.000 1.378 421 I CB -0.177 37.794 38.000 -0.049 0.000 1.457 421 I HN 0.567 nan 8.210 nan 0.000 0.524 422 W N 6.559 127.845 121.300 -0.024 0.000 6.351 422 W HA -0.250 4.429 4.660 0.032 0.000 0.403 422 W C 1.286 177.776 176.519 -0.047 0.000 1.540 422 W CA 0.901 58.236 57.345 -0.017 0.000 1.055 422 W CB -2.086 27.392 29.460 0.030 0.000 2.721 422 W HN 1.049 nan 8.180 nan 0.000 1.542 423 G N -1.218 107.630 108.800 0.081 0.000 2.320 423 G HA2 -0.353 3.623 3.960 0.028 0.000 0.242 423 G HA3 -0.353 3.623 3.960 0.028 0.000 0.242 423 G C 0.093 174.993 174.900 -0.000 0.000 1.033 423 G CA 0.163 45.284 45.100 0.035 0.000 0.620 423 G HN 0.221 nan 8.290 nan 0.000 0.517 424 I N 2.204 122.770 120.570 -0.006 0.000 2.517 424 I HA 0.261 4.448 4.170 0.028 0.000 0.285 424 I C 0.753 176.851 176.117 -0.031 0.000 1.106 424 I CA 0.373 61.654 61.300 -0.032 0.000 1.402 424 I CB 1.113 39.082 38.000 -0.051 0.000 1.399 424 I HN 0.093 nan 8.210 nan 0.000 0.535 425 K N 5.999 126.379 120.400 -0.034 0.000 2.184 425 K HA 0.285 4.621 4.320 0.028 0.000 0.259 425 K C -0.611 175.967 176.600 -0.037 0.000 1.119 425 K CA -0.489 55.776 56.287 -0.038 0.000 0.991 425 K CB 0.171 32.649 32.500 -0.037 0.000 1.522 425 K HN 0.581 nan 8.250 nan 0.000 0.405 426 C N 2.408 121.688 119.300 -0.034 0.000 2.437 426 C HA -0.039 4.438 4.460 0.028 0.000 0.399 426 C C 2.122 177.083 174.990 -0.048 0.000 1.478 426 C CA -0.135 58.867 59.018 -0.028 0.000 1.538 426 C CB -0.557 27.173 27.740 -0.016 0.000 2.506 426 C HN 0.831 nan 8.230 nan 0.000 0.603 427 R N 1.725 122.189 120.500 -0.061 0.000 2.153 427 R HA 0.114 4.471 4.340 0.028 0.000 0.218 427 R C 0.103 176.328 176.300 -0.124 0.000 1.072 427 R CA 0.937 56.985 56.100 -0.087 0.000 0.990 427 R CB 0.072 30.316 30.300 -0.093 0.000 0.889 427 R HN 0.713 nan 8.270 nan 0.000 0.452 428 L N 1.537 122.676 121.223 -0.141 0.000 2.287 428 L HA 0.295 4.652 4.340 0.028 0.000 0.287 428 L C 0.240 177.054 176.870 -0.094 0.000 1.022 428 L CA -0.440 54.291 54.840 -0.182 0.000 0.814 428 L CB 1.859 43.717 42.059 -0.335 0.000 1.217 428 L HN 0.104 nan 8.230 nan 0.000 0.420 429 T N -0.032 114.474 114.554 -0.080 0.000 2.618 429 T HA 0.575 4.941 4.350 0.028 0.000 0.293 429 T C -0.065 174.615 174.700 -0.034 0.000 1.093 429 T CA -0.674 61.400 62.100 -0.043 0.000 1.061 429 T CB 1.451 70.291 68.868 -0.047 0.000 1.498 429 T HN 0.405 nan 8.240 nan 0.000 0.494 430 L N 0.182 121.392 121.223 -0.022 0.000 3.410 430 L HA 0.297 4.654 4.340 0.028 0.000 0.309 430 L C 1.057 177.916 176.870 -0.018 0.000 1.254 430 L CA -0.481 54.351 54.840 -0.013 0.000 1.048 430 L CB 0.471 42.534 42.059 0.007 0.000 1.442 430 L HN 0.670 nan 8.230 nan 0.000 0.615 431 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 431 Q HA 0.000 4.357 4.340 0.028 0.000 0.214 431 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 431 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 431 Q HN 0.000 nan 8.270 nan 0.000 0.481