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 2qsh_1_A DATA FIRST_RESID 123 DATA SEQUENCE DARRTSRNVC SNEERKRRKY FHMLYLVCLM VHGFIRNEWI NSKRLSRKLS DATA SEQUENCE NLVPEKVFEL LHPQKDEELP LRSTRKLLDG LKKCMELWQK HWKITKKYDN DATA SEQUENCE EGLYMRTWKE IEMSANNKRK FKTLKRSDFL RAVSKGHGDP DISVQGFVAM DATA SEQUENCE LRACNVNARL IMSCQPPDFT NMKIDTSLNG NNAYKDMVKY PIFWCEVWDK DATA SEQUENCE FSKKWITVDP VNLKTIEQVR LHSKLAPKGV ACCERNMLRY VIAYDRKYGC DATA SEQUENCE RDVTRRYAQW MNSKVRKRRI TKDDFGEKWF RKVITALHHR KRTKIDDYED DATA SEQUENCE QYFFQRDESE GIPDSVQDLK NHPYYVLEQD IKQTQIVKPG CKECGYLKVH DATA SEQUENCE GKVGKVLKVY AKRDIADLKS ARQWYMNGRI LKTGSRCKKV IKRTVXXXXX DATA SEQUENCE XXXEEDERLY SFEDTELYIP PLASASGEIT KNTFGNIEVF APTMIPGNCC DATA SEQUENCE LVENPVAIKA ARFLGVEFAP AVTSFKFERG STVKPVLSGI VVAKWLREAI DATA SEQUENCE ETAIDGIEFI 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 123 D HA 0.000 nan 4.640 nan 0.000 0.175 123 D C 0.000 176.296 176.300 -0.007 0.000 2.045 123 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 123 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 124 A N 0.159 122.975 122.820 -0.006 0.000 1.930 124 A HA -0.107 4.209 4.320 -0.006 0.000 0.217 124 A C 1.853 179.432 177.584 -0.007 0.000 1.175 124 A CA 1.942 53.976 52.037 -0.006 0.000 0.627 124 A CB -0.592 18.405 19.000 -0.005 0.000 0.815 124 A HN 0.518 nan 8.150 nan 0.000 0.443 125 R N -0.970 119.525 120.500 -0.008 0.000 2.152 125 R HA -0.044 4.292 4.340 -0.006 0.000 0.232 125 R C 1.823 178.117 176.300 -0.011 0.000 1.117 125 R CA 1.053 57.147 56.100 -0.010 0.000 0.981 125 R CB -0.416 29.878 30.300 -0.010 0.000 0.870 125 R HN 0.316 nan 8.270 nan 0.000 0.451 126 R N 0.712 121.205 120.500 -0.012 0.000 2.073 126 R HA -0.010 4.326 4.340 -0.006 0.000 0.229 126 R C 1.977 178.269 176.300 -0.013 0.000 1.120 126 R CA 1.976 58.068 56.100 -0.014 0.000 0.967 126 R CB -0.434 29.858 30.300 -0.014 0.000 0.862 126 R HN 0.354 nan 8.270 nan 0.000 0.436 127 T N 0.413 114.961 114.554 -0.010 0.000 3.014 127 T HA 0.006 4.353 4.350 -0.006 0.000 0.263 127 T C 2.031 176.726 174.700 -0.008 0.000 1.078 127 T CA 0.909 63.004 62.100 -0.009 0.000 1.135 127 T CB 0.010 68.875 68.868 -0.005 0.000 0.895 127 T HN 0.141 nan 8.240 nan 0.000 0.480 128 S N 1.633 117.328 115.700 -0.009 0.000 2.359 128 S HA -0.110 4.356 4.470 -0.006 0.000 0.224 128 S C 2.228 176.821 174.600 -0.012 0.000 1.035 128 S CA 0.784 58.978 58.200 -0.009 0.000 1.018 128 S CB -0.228 62.967 63.200 -0.009 0.000 0.876 128 S HN 0.281 nan 8.310 nan 0.000 0.448 129 R N 1.422 121.914 120.500 -0.014 0.000 2.094 129 R HA -0.091 4.246 4.340 -0.006 0.000 0.239 129 R C 0.722 177.012 176.300 -0.018 0.000 1.137 129 R CA 1.190 57.279 56.100 -0.017 0.000 0.943 129 R CB -1.255 29.033 30.300 -0.019 0.000 0.850 129 R HN 0.452 nan 8.270 nan 0.000 0.433 130 N N -1.088 117.602 118.700 -0.016 0.000 2.735 130 N HA -0.155 4.582 4.740 -0.006 0.000 0.248 130 N C -1.760 173.737 175.510 -0.022 0.000 1.083 130 N CA 0.718 53.759 53.050 -0.015 0.000 0.703 130 N CB -0.833 37.648 38.487 -0.010 0.000 1.005 130 N HN -0.015 nan 8.380 nan 0.000 0.550 131 V N 0.835 120.732 119.914 -0.028 0.000 2.487 131 V HA 0.441 4.558 4.120 -0.006 0.000 0.298 131 V C 1.279 177.346 176.094 -0.045 0.000 1.028 131 V CA -0.909 61.369 62.300 -0.038 0.000 0.860 131 V CB 1.253 33.054 31.823 -0.037 0.000 0.991 131 V HN 0.465 nan 8.190 nan 0.000 0.427 132 C N 2.989 122.251 119.300 -0.062 0.000 2.633 132 C HA 0.686 5.143 4.460 -0.006 0.000 0.345 132 C C 1.371 176.320 174.990 -0.069 0.000 1.384 132 C CA -0.298 58.676 59.018 -0.074 0.000 2.418 132 C CB 0.404 28.075 27.740 -0.114 0.000 2.425 132 C HN 1.035 nan 8.230 nan 0.000 0.705 133 S N 0.979 116.639 115.700 -0.067 0.000 2.596 133 S HA 0.053 4.519 4.470 -0.006 0.000 0.260 133 S C 0.837 175.398 174.600 -0.065 0.000 1.336 133 S CA 0.450 58.615 58.200 -0.058 0.000 0.993 133 S CB 0.269 63.438 63.200 -0.051 0.000 0.923 133 S HN 0.901 nan 8.310 nan 0.000 0.567 134 N N 1.132 119.799 118.700 -0.054 0.000 2.188 134 N HA -0.121 4.615 4.740 -0.006 0.000 0.184 134 N C 1.593 177.068 175.510 -0.059 0.000 1.018 134 N CA 1.763 54.780 53.050 -0.055 0.000 0.858 134 N CB -0.541 37.918 38.487 -0.046 0.000 0.989 134 N HN 0.814 nan 8.380 nan 0.000 0.426 135 E N 0.133 120.300 120.200 -0.055 0.000 2.058 135 E HA -0.186 4.161 4.350 -0.006 0.000 0.194 135 E C 1.616 178.176 176.600 -0.067 0.000 0.997 135 E CA 0.918 57.286 56.400 -0.052 0.000 0.801 135 E CB -0.151 29.523 29.700 -0.043 0.000 0.746 135 E HN 0.320 nan 8.360 nan 0.000 0.450 136 E N 1.061 121.207 120.200 -0.090 0.000 2.077 136 E HA -0.154 4.193 4.350 -0.006 0.000 0.193 136 E C 2.097 178.590 176.600 -0.179 0.000 0.989 136 E CA 0.821 57.134 56.400 -0.145 0.000 0.800 136 E CB -0.108 29.491 29.700 -0.167 0.000 0.746 136 E HN 0.222 nan 8.360 nan 0.000 0.452 137 R N 0.576 120.995 120.500 -0.135 0.000 2.112 137 R HA -0.182 4.155 4.340 -0.006 0.000 0.242 137 R C 2.461 178.716 176.300 -0.074 0.000 1.137 137 R CA 1.954 57.990 56.100 -0.107 0.000 0.944 137 R CB -0.215 30.046 30.300 -0.066 0.000 0.857 137 R HN 0.090 nan 8.270 nan 0.000 0.435 138 K N -0.153 120.212 120.400 -0.058 0.000 2.057 138 K HA -0.139 4.177 4.320 -0.006 0.000 0.206 138 K C 2.223 178.832 176.600 0.014 0.000 1.050 138 K CA 0.997 57.263 56.287 -0.034 0.000 0.935 138 K CB -0.162 32.310 32.500 -0.047 0.000 0.715 138 K HN 0.111 nan 8.250 nan 0.000 0.439 139 R N 1.323 121.825 120.500 0.003 0.000 2.096 139 R HA -0.104 4.232 4.340 -0.006 0.000 0.235 139 R C 2.127 178.470 176.300 0.071 0.000 1.127 139 R CA 1.378 57.529 56.100 0.085 0.000 0.968 139 R CB 0.046 30.359 30.300 0.021 0.000 0.861 139 R HN 0.133 nan 8.270 nan 0.000 0.440 140 R N 0.090 120.498 120.500 -0.153 0.000 2.092 140 R HA -0.105 4.231 4.340 -0.006 0.000 0.231 140 R C 2.362 178.758 176.300 0.161 0.000 1.119 140 R CA 1.334 57.256 56.100 -0.297 0.000 0.970 140 R CB -0.166 29.663 30.300 -0.786 0.000 0.864 140 R HN 0.162 nan 8.270 nan 0.000 0.440 141 K N 0.135 120.587 120.400 0.085 0.000 2.026 141 K HA -0.216 4.101 4.320 -0.006 0.000 0.208 141 K C 2.110 178.720 176.600 0.017 0.000 1.048 141 K CA 1.493 57.758 56.287 -0.037 0.000 0.929 141 K CB -0.213 32.208 32.500 -0.133 0.000 0.713 141 K HN 0.107 nan 8.250 nan 0.000 0.439 142 Y N 0.317 120.613 120.300 -0.007 0.000 2.145 142 Y HA -0.221 4.325 4.550 -0.007 0.000 0.286 142 Y C 1.823 177.801 175.900 0.129 0.000 1.145 142 Y CA 1.560 59.666 58.100 0.010 0.000 1.148 142 Y CB -0.783 37.693 38.460 0.027 0.000 0.981 142 Y HN 0.088 nan 8.280 nan 0.000 0.507 143 F N 0.382 120.207 119.950 -0.208 0.000 2.171 143 F HA -0.178 4.346 4.527 -0.005 0.000 0.300 143 F C 2.695 178.540 175.800 0.074 0.000 1.090 143 F CA 2.108 60.004 58.000 -0.174 0.000 1.293 143 F CB -0.621 38.478 39.000 0.166 0.000 1.013 143 F HN 0.344 nan 8.300 nan 0.000 0.486 144 H N -0.383 118.873 119.070 0.310 0.000 2.290 144 H HA -0.245 4.307 4.556 -0.006 0.000 0.298 144 H C 2.218 177.562 175.328 0.027 0.000 1.087 144 H CA 2.721 58.900 56.048 0.218 0.000 1.291 144 H CB -0.182 29.726 29.762 0.244 0.000 1.369 144 H HN 0.247 nan 8.280 nan 0.000 0.492 145 M N -0.175 119.423 119.600 -0.003 0.000 2.065 145 M HA -0.188 4.288 4.480 -0.006 0.000 0.259 145 M C 2.536 178.854 176.300 0.030 0.000 1.071 145 M CA 1.751 56.987 55.300 -0.107 0.000 1.109 145 M CB -0.454 31.868 32.600 -0.463 0.000 1.313 145 M HN 0.358 nan 8.290 nan 0.000 0.408 146 L N -1.113 120.019 121.223 -0.152 0.000 2.021 146 L HA -0.319 4.018 4.340 -0.006 0.000 0.215 146 L C 2.529 179.279 176.870 -0.200 0.000 1.074 146 L CA 1.889 56.594 54.840 -0.224 0.000 0.760 146 L CB -0.451 41.243 42.059 -0.608 0.000 0.889 146 L HN 0.315 nan 8.230 nan 0.000 0.433 147 Y N -0.397 119.675 120.300 -0.379 0.000 2.145 147 Y HA -0.315 4.231 4.550 -0.006 0.000 0.286 147 Y C 2.545 178.331 175.900 -0.190 0.000 1.145 147 Y CA 1.547 59.476 58.100 -0.285 0.000 1.148 147 Y CB -0.012 38.317 38.460 -0.218 0.000 0.981 147 Y HN 0.116 nan 8.280 nan 0.000 0.507 148 L N -0.729 120.514 121.223 0.034 0.000 1.990 148 L HA -0.298 4.038 4.340 -0.006 0.000 0.213 148 L C 2.231 179.102 176.870 0.000 0.000 1.072 148 L CA 1.825 56.641 54.840 -0.041 0.000 0.755 148 L CB -0.666 41.308 42.059 -0.141 0.000 0.889 148 L HN 0.181 nan 8.230 nan 0.000 0.432 149 V N -0.665 119.276 119.914 0.046 0.000 2.282 149 V HA -0.390 3.727 4.120 -0.006 0.000 0.249 149 V C 2.635 178.691 176.094 -0.063 0.000 1.057 149 V CA 2.117 64.407 62.300 -0.016 0.000 1.032 149 V CB -0.857 30.976 31.823 0.016 0.000 0.645 149 V HN 0.608 nan 8.190 nan 0.000 0.447 150 C N -0.402 118.841 119.300 -0.095 0.000 2.429 150 C HA -0.125 4.331 4.460 -0.006 0.000 0.277 150 C C 2.670 177.610 174.990 -0.082 0.000 1.262 150 C CA 0.922 59.859 59.018 -0.134 0.000 1.733 150 C CB -1.162 26.429 27.740 -0.247 0.000 2.010 150 C HN 0.530 nan 8.230 nan 0.000 0.483 151 L N -0.105 121.086 121.223 -0.053 0.000 2.017 151 L HA -0.210 4.126 4.340 -0.006 0.000 0.208 151 L C 2.693 179.610 176.870 0.079 0.000 1.073 151 L CA 1.635 56.492 54.840 0.029 0.000 0.745 151 L CB -0.500 41.594 42.059 0.059 0.000 0.894 151 L HN 0.380 nan 8.230 nan 0.000 0.432 152 M N -1.218 118.412 119.600 0.050 0.000 2.159 152 M HA -0.177 4.300 4.480 -0.006 0.000 0.263 152 M C 2.257 178.613 176.300 0.094 0.000 1.063 152 M CA 1.270 56.633 55.300 0.105 0.000 1.110 152 M CB -0.304 32.310 32.600 0.024 0.000 1.374 152 M HN 0.074 nan 8.290 nan 0.000 0.411 153 V N -0.458 119.455 119.914 -0.002 0.000 2.427 153 V HA -0.290 3.827 4.120 -0.006 0.000 0.248 153 V C 2.415 178.480 176.094 -0.047 0.000 1.051 153 V CA 1.881 64.153 62.300 -0.048 0.000 1.048 153 V CB -1.119 30.641 31.823 -0.105 0.000 0.666 153 V HN 0.554 nan 8.190 nan 0.000 0.456 154 H N 0.688 119.681 119.070 -0.129 0.000 2.353 154 H HA -0.145 4.408 4.556 -0.006 0.000 0.300 154 H C 2.266 177.431 175.328 -0.271 0.000 1.090 154 H CA 1.841 57.770 56.048 -0.198 0.000 1.327 154 H CB -0.174 29.496 29.762 -0.154 0.000 1.383 154 H HN 0.439 nan 8.280 nan 0.000 0.508 155 G N 0.082 108.675 108.800 -0.345 0.000 2.422 155 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.218 155 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.218 155 G C 1.708 175.858 174.900 -1.250 0.000 1.146 155 G CA 0.553 45.244 45.100 -0.682 0.000 0.769 155 G HN 0.485 nan 8.290 nan 0.000 0.547 156 F N 1.256 120.644 119.950 -0.936 0.000 2.069 156 F HA -0.079 4.444 4.527 -0.008 0.000 0.298 156 F C 2.516 177.987 175.800 -0.548 0.000 1.113 156 F CA 1.578 59.186 58.000 -0.653 0.000 1.214 156 F CB -0.115 38.720 39.000 -0.275 0.000 0.978 156 F HN 0.099 nan 8.300 nan 0.000 0.474 157 I N -0.073 120.344 120.570 -0.255 0.000 2.179 157 I HA -0.280 3.886 4.170 -0.006 0.000 0.242 157 I C 2.475 178.092 176.117 -0.834 0.000 1.088 157 I CA 1.331 62.392 61.300 -0.397 0.000 1.357 157 I CB -0.490 37.288 38.000 -0.370 0.000 1.051 157 I HN 0.054 nan 8.210 nan 0.000 0.409 158 R N 1.560 121.430 120.500 -1.050 0.000 2.105 158 R HA -0.206 4.131 4.340 -0.006 0.000 0.239 158 R C 1.965 177.865 176.300 -0.666 0.000 1.135 158 R CA 1.721 57.150 56.100 -1.119 0.000 0.967 158 R CB -0.935 28.691 30.300 -1.123 0.000 0.861 158 R HN 0.428 nan 8.270 nan 0.000 0.442 159 N N 0.333 118.663 118.700 -0.617 0.000 2.166 159 N HA -0.176 4.560 4.740 -0.006 0.000 0.186 159 N C 1.215 176.596 175.510 -0.215 0.000 1.019 159 N CA 1.381 54.186 53.050 -0.408 0.000 0.856 159 N CB 0.036 38.214 38.487 -0.515 0.000 0.993 159 N HN 0.432 nan 8.380 nan 0.000 0.426 160 E N -0.210 119.861 120.200 -0.214 0.000 2.038 160 E HA -0.197 4.149 4.350 -0.006 0.000 0.195 160 E C 1.780 178.506 176.600 0.210 0.000 1.000 160 E CA 1.311 57.751 56.400 0.067 0.000 0.803 160 E CB -0.207 29.516 29.700 0.038 0.000 0.750 160 E HN 0.465 nan 8.360 nan 0.000 0.448 161 W N 0.854 122.080 121.300 -0.124 0.000 2.318 161 W HA -0.168 4.488 4.660 -0.007 0.000 0.313 161 W C 2.128 178.704 176.519 0.095 0.000 1.221 161 W CA 0.613 57.926 57.345 -0.053 0.000 1.266 161 W CB -1.079 28.210 29.460 -0.285 0.000 1.150 161 W HN 0.114 nan 8.180 nan 0.000 0.496 162 I N 0.480 121.222 120.570 0.286 0.000 2.248 162 I HA -0.355 3.811 4.170 -0.006 0.000 0.248 162 I C 1.733 177.943 176.117 0.155 0.000 1.107 162 I CA 1.439 62.887 61.300 0.247 0.000 1.373 162 I CB -0.622 37.444 38.000 0.110 0.000 1.055 162 I HN -0.056 nan 8.210 nan 0.000 0.418 163 N N 0.711 119.480 118.700 0.114 0.000 2.571 163 N HA -0.053 4.684 4.740 -0.006 0.000 0.189 163 N C 0.646 176.217 175.510 0.102 0.000 1.154 163 N CA 0.209 53.306 53.050 0.079 0.000 0.907 163 N CB -0.271 38.259 38.487 0.071 0.000 0.977 163 N HN 0.149 nan 8.380 nan 0.000 0.449 164 S N 0.378 116.157 115.700 0.133 0.000 2.575 164 S HA -0.032 4.435 4.470 -0.006 0.000 0.295 164 S C 1.447 176.088 174.600 0.069 0.000 1.267 164 S CA -0.262 57.999 58.200 0.102 0.000 1.074 164 S CB 0.829 64.095 63.200 0.111 0.000 0.829 164 S HN 0.114 nan 8.310 nan 0.000 0.497 165 K N 4.644 125.075 120.400 0.051 0.000 2.025 165 K HA 0.035 4.352 4.320 -0.006 0.000 0.207 165 K C 2.125 178.741 176.600 0.026 0.000 1.049 165 K CA 1.580 57.889 56.287 0.036 0.000 0.933 165 K CB -0.231 32.287 32.500 0.030 0.000 0.714 165 K HN 0.699 nan 8.250 nan 0.000 0.438 166 R N 0.081 120.593 120.500 0.020 0.000 2.127 166 R HA -0.057 4.279 4.340 -0.006 0.000 0.238 166 R C 2.230 178.539 176.300 0.015 0.000 1.134 166 R CA 1.352 57.459 56.100 0.011 0.000 0.975 166 R CB -0.371 29.930 30.300 0.001 0.000 0.865 166 R HN 0.225 nan 8.270 nan 0.000 0.447 167 L N 0.063 121.304 121.223 0.030 0.000 2.095 167 L HA -0.099 4.237 4.340 -0.006 0.000 0.204 167 L C 2.158 179.050 176.870 0.037 0.000 1.080 167 L CA 1.677 56.539 54.840 0.037 0.000 0.759 167 L CB -0.417 41.682 42.059 0.066 0.000 0.914 167 L HN 0.360 nan 8.230 nan 0.000 0.439 168 S N 0.482 116.205 115.700 0.039 0.000 2.383 168 S HA -0.242 4.225 4.470 -0.006 0.000 0.227 168 S C 2.041 176.653 174.600 0.019 0.000 1.026 168 S CA 1.061 59.280 58.200 0.032 0.000 0.981 168 S CB -0.526 62.694 63.200 0.033 0.000 0.818 168 S HN 0.595 nan 8.310 nan 0.000 0.472 169 R N 1.209 121.717 120.500 0.012 0.000 2.159 169 R HA 0.030 4.366 4.340 -0.006 0.000 0.237 169 R C 2.273 178.570 176.300 -0.004 0.000 1.131 169 R CA 1.448 57.548 56.100 0.001 0.000 0.982 169 R CB -0.406 29.893 30.300 -0.003 0.000 0.868 169 R HN 0.404 nan 8.270 nan 0.000 0.453 170 K N 0.873 121.273 120.400 -0.000 0.000 2.044 170 K HA 0.078 4.394 4.320 -0.006 0.000 0.204 170 K C 2.158 178.750 176.600 -0.014 0.000 1.049 170 K CA 0.950 57.232 56.287 -0.009 0.000 0.945 170 K CB 0.038 32.534 32.500 -0.007 0.000 0.724 170 K HN 0.152 nan 8.250 nan 0.000 0.440 171 L N 0.309 121.534 121.223 0.003 0.000 2.156 171 L HA -0.130 4.207 4.340 -0.006 0.000 0.208 171 L C 2.467 179.343 176.870 0.010 0.000 1.095 171 L CA 0.629 55.473 54.840 0.007 0.000 0.770 171 L CB -0.430 41.663 42.059 0.056 0.000 0.914 171 L HN 0.231 nan 8.230 nan 0.000 0.439 172 S N 0.888 116.595 115.700 0.012 0.000 2.380 172 S HA -0.269 4.197 4.470 -0.006 0.000 0.229 172 S C 1.555 176.161 174.600 0.010 0.000 1.043 172 S CA 2.194 60.404 58.200 0.018 0.000 1.038 172 S CB -0.447 62.754 63.200 0.001 0.000 0.872 172 S HN 0.556 nan 8.310 nan 0.000 0.456 173 N N 0.335 119.031 118.700 -0.006 0.000 2.573 173 N HA 0.079 4.815 4.740 -0.006 0.000 0.187 173 N C 1.341 176.852 175.510 0.003 0.000 1.107 173 N CA 0.482 53.527 53.050 -0.009 0.000 0.918 173 N CB -0.129 38.348 38.487 -0.017 0.000 0.966 173 N HN 0.386 nan 8.380 nan 0.000 0.448 174 L N 0.278 121.505 121.223 0.008 0.000 2.395 174 L HA 0.053 4.390 4.340 -0.006 0.000 0.218 174 L C -0.041 176.870 176.870 0.068 0.000 1.130 174 L CA 0.312 55.168 54.840 0.026 0.000 0.826 174 L CB 0.312 42.379 42.059 0.014 0.000 0.941 174 L HN -0.012 nan 8.230 nan 0.000 0.451 175 V N 0.811 120.768 119.914 0.072 0.000 2.311 175 V HA 0.279 4.395 4.120 -0.006 0.000 0.275 175 V C -1.983 174.170 176.094 0.098 0.000 1.022 175 V CA -1.637 60.725 62.300 0.103 0.000 0.830 175 V CB 0.805 32.711 31.823 0.137 0.000 1.012 175 V HN 0.015 nan 8.190 nan 0.000 0.452 176 P HA 0.071 nan 4.420 nan 0.000 0.269 176 P C 1.031 178.396 177.300 0.107 0.000 1.217 176 P CA -0.025 63.121 63.100 0.077 0.000 0.783 176 P CB 1.018 32.760 31.700 0.071 0.000 0.898 177 E N 1.321 121.566 120.200 0.075 0.000 2.038 177 E HA -0.282 4.065 4.350 -0.006 0.000 0.195 177 E C 1.816 178.507 176.600 0.151 0.000 1.000 177 E CA 1.200 57.656 56.400 0.093 0.000 0.803 177 E CB -0.106 29.617 29.700 0.038 0.000 0.750 177 E HN 0.216 nan 8.360 nan 0.000 0.448 178 K N 0.450 120.911 120.400 0.102 0.000 2.059 178 K HA -0.188 4.128 4.320 -0.006 0.000 0.212 178 K C 2.033 178.697 176.600 0.106 0.000 1.050 178 K CA 1.499 57.840 56.287 0.091 0.000 0.927 178 K CB -0.574 31.964 32.500 0.063 0.000 0.714 178 K HN 0.121 nan 8.250 nan 0.000 0.447 179 V N 0.722 120.707 119.914 0.118 0.000 2.427 179 V HA -0.201 3.915 4.120 -0.006 0.000 0.248 179 V C 2.191 178.363 176.094 0.131 0.000 1.051 179 V CA 1.649 64.013 62.300 0.107 0.000 1.048 179 V CB -0.613 31.273 31.823 0.105 0.000 0.666 179 V HN 0.216 nan 8.190 nan 0.000 0.456 180 F N 1.345 121.329 119.950 0.057 0.000 2.126 180 F HA -0.195 4.328 4.527 -0.007 0.000 0.299 180 F C 2.506 178.387 175.800 0.134 0.000 1.096 180 F CA 1.902 59.960 58.000 0.097 0.000 1.255 180 F CB -0.089 38.964 39.000 0.088 0.000 0.997 180 F HN 0.120 nan 8.300 nan 0.000 0.479 181 E N 0.502 120.845 120.200 0.238 0.000 2.153 181 E HA -0.192 4.154 4.350 -0.006 0.000 0.194 181 E C 2.408 179.022 176.600 0.022 0.000 0.988 181 E CA 1.212 57.697 56.400 0.142 0.000 0.811 181 E CB -0.623 29.162 29.700 0.141 0.000 0.746 181 E HN 0.482 nan 8.360 nan 0.000 0.466 182 L N 0.234 121.454 121.223 -0.004 0.000 2.141 182 L HA -0.116 4.220 4.340 -0.006 0.000 0.209 182 L C 2.373 179.169 176.870 -0.123 0.000 1.094 182 L CA 0.571 55.382 54.840 -0.049 0.000 0.763 182 L CB -0.258 41.786 42.059 -0.026 0.000 0.908 182 L HN 0.093 nan 8.230 nan 0.000 0.437 183 L N -1.322 119.771 121.223 -0.217 0.000 2.376 183 L HA -0.121 4.215 4.340 -0.006 0.000 0.219 183 L C 0.361 176.820 176.870 -0.684 0.000 1.133 183 L CA 0.680 55.259 54.840 -0.437 0.000 0.816 183 L CB -0.258 41.466 42.059 -0.559 0.000 0.933 183 L HN 0.342 nan 8.230 nan 0.000 0.449 184 H N -1.215 117.744 119.070 -0.185 0.000 2.535 184 H HA 0.216 4.768 4.556 -0.006 0.000 0.232 184 H C -2.230 173.105 175.328 0.010 0.000 1.405 184 H CA -1.613 54.380 56.048 -0.092 0.000 1.224 184 H CB 0.082 29.726 29.762 -0.197 0.000 1.763 184 H HN 0.016 nan 8.280 nan 0.000 0.529 185 P HA -0.043 nan 4.420 nan 0.000 0.270 185 P C 0.186 177.539 177.300 0.088 0.000 1.223 185 P CA -0.299 62.801 63.100 0.001 0.000 0.785 185 P CB 1.105 32.678 31.700 -0.211 0.000 0.923 186 Q N 1.323 121.137 119.800 0.024 0.000 2.337 186 Q HA 0.060 4.396 4.340 -0.006 0.000 0.270 186 Q C -0.016 176.022 176.000 0.063 0.000 1.002 186 Q CA 0.069 55.908 55.803 0.060 0.000 0.888 186 Q CB 0.305 29.056 28.738 0.021 0.000 1.222 186 Q HN 0.140 nan 8.270 nan 0.000 0.400 187 K N 3.015 123.532 120.400 0.195 0.000 2.447 187 K HA 0.002 4.319 4.320 -0.006 0.000 0.281 187 K C -1.098 175.551 176.600 0.081 0.000 1.031 187 K CA 0.340 56.784 56.287 0.261 0.000 1.019 187 K CB 0.454 33.093 32.500 0.231 0.000 0.918 187 K HN 0.572 nan 8.250 nan 0.000 0.476 188 D N 4.397 124.811 120.400 0.024 0.000 2.392 188 D HA 0.090 4.726 4.640 -0.006 0.000 0.228 188 D C 0.105 176.409 176.300 0.008 0.000 1.074 188 D CA -0.253 53.733 54.000 -0.024 0.000 0.838 188 D CB 1.050 41.790 40.800 -0.099 0.000 1.067 188 D HN 0.578 nan 8.370 nan 0.000 0.511 189 E N 2.895 123.103 120.200 0.012 0.000 2.006 189 E HA -0.177 4.169 4.350 -0.006 0.000 0.192 189 E C 1.384 177.988 176.600 0.006 0.000 0.993 189 E CA 0.696 57.105 56.400 0.016 0.000 0.808 189 E CB -0.059 29.650 29.700 0.015 0.000 0.764 189 E HN 0.708 nan 8.360 nan 0.000 0.449 190 E N 0.207 120.405 120.200 -0.003 0.000 2.086 190 E HA -0.198 4.148 4.350 -0.006 0.000 0.200 190 E C 0.131 176.723 176.600 -0.013 0.000 1.012 190 E CA 0.894 57.289 56.400 -0.008 0.000 0.812 190 E CB 0.141 29.834 29.700 -0.012 0.000 0.743 190 E HN -0.047 nan 8.360 nan 0.000 0.453 191 L N -0.099 121.109 121.223 -0.024 0.000 2.563 191 L HA 0.291 4.628 4.340 -0.006 0.000 0.259 191 L C -2.450 174.386 176.870 -0.056 0.000 1.034 191 L CA -1.574 53.245 54.840 -0.035 0.000 0.899 191 L CB 1.960 43.996 42.059 -0.039 0.000 1.159 191 L HN -0.166 nan 8.230 nan 0.000 0.456 192 P HA -0.122 nan 4.420 nan 0.000 0.219 192 P C 1.619 178.852 177.300 -0.112 0.000 1.146 192 P CA 0.783 63.855 63.100 -0.046 0.000 0.808 192 P CB 0.308 32.020 31.700 0.021 0.000 0.779 193 L N -0.134 121.035 121.223 -0.090 0.000 2.043 193 L HA -0.183 4.153 4.340 -0.006 0.000 0.212 193 L C 2.362 179.147 176.870 -0.143 0.000 1.075 193 L CA 1.875 56.654 54.840 -0.101 0.000 0.752 193 L CB -0.625 41.392 42.059 -0.071 0.000 0.891 193 L HN -0.162 nan 8.230 nan 0.000 0.432 194 R N -1.348 119.064 120.500 -0.145 0.000 2.127 194 R HA -0.140 4.196 4.340 -0.006 0.000 0.238 194 R C 2.251 178.398 176.300 -0.255 0.000 1.134 194 R CA 1.442 57.446 56.100 -0.161 0.000 0.975 194 R CB -0.388 29.834 30.300 -0.130 0.000 0.865 194 R HN 0.414 nan 8.270 nan 0.000 0.447 195 S N -0.333 115.124 115.700 -0.405 0.000 2.362 195 S HA -0.075 4.391 4.470 -0.006 0.000 0.221 195 S C 1.908 176.134 174.600 -0.623 0.000 1.032 195 S CA 1.374 59.124 58.200 -0.750 0.000 0.973 195 S CB -0.135 62.128 63.200 -1.561 0.000 0.849 195 S HN 0.330 nan 8.310 nan 0.000 0.465 196 T N 2.553 116.857 114.554 -0.416 0.000 2.624 196 T HA -0.181 4.165 4.350 -0.006 0.000 0.268 196 T C 2.028 176.629 174.700 -0.165 0.000 1.041 196 T CA 1.349 63.331 62.100 -0.196 0.000 1.159 196 T CB -0.308 68.484 68.868 -0.127 0.000 0.863 196 T HN 0.086 nan 8.240 nan 0.000 0.434 197 R N 1.374 121.778 120.500 -0.159 0.000 2.112 197 R HA -0.092 4.245 4.340 -0.006 0.000 0.242 197 R C 2.262 178.494 176.300 -0.113 0.000 1.137 197 R CA 1.832 57.863 56.100 -0.115 0.000 0.944 197 R CB -0.568 29.669 30.300 -0.105 0.000 0.857 197 R HN 0.446 nan 8.270 nan 0.000 0.435 198 K N 0.222 120.530 120.400 -0.154 0.000 2.097 198 K HA -0.085 4.231 4.320 -0.006 0.000 0.206 198 K C 2.168 178.698 176.600 -0.116 0.000 1.049 198 K CA 1.080 57.288 56.287 -0.131 0.000 0.933 198 K CB -0.263 32.141 32.500 -0.159 0.000 0.717 198 K HN 0.150 nan 8.250 nan 0.000 0.442 199 L N 1.062 122.204 121.223 -0.136 0.000 1.989 199 L HA -0.224 4.112 4.340 -0.006 0.000 0.211 199 L C 2.100 178.931 176.870 -0.066 0.000 1.071 199 L CA 1.552 56.334 54.840 -0.097 0.000 0.749 199 L CB -0.249 41.771 42.059 -0.065 0.000 0.890 199 L HN 0.234 nan 8.230 nan 0.000 0.431 200 L N -0.373 120.815 121.223 -0.058 0.000 2.079 200 L HA -0.277 4.060 4.340 -0.006 0.000 0.210 200 L C 2.193 179.057 176.870 -0.011 0.000 1.081 200 L CA 1.574 56.397 54.840 -0.027 0.000 0.752 200 L CB -0.630 41.411 42.059 -0.030 0.000 0.896 200 L HN 0.330 nan 8.230 nan 0.000 0.433 201 D N -0.048 120.337 120.400 -0.025 0.000 2.144 201 D HA -0.123 4.514 4.640 -0.006 0.000 0.200 201 D C 2.169 178.472 176.300 0.005 0.000 0.978 201 D CA 1.287 55.282 54.000 -0.009 0.000 0.833 201 D CB -0.056 40.732 40.800 -0.020 0.000 0.961 201 D HN 0.207 nan 8.370 nan 0.000 0.470 202 G N 0.413 109.205 108.800 -0.014 0.000 2.421 202 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.216 202 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.216 202 G C 1.731 176.646 174.900 0.025 0.000 1.171 202 G CA 0.604 45.698 45.100 -0.009 0.000 0.775 202 G HN 0.329 nan 8.290 nan 0.000 0.543 203 L N 0.285 121.524 121.223 0.028 0.000 2.079 203 L HA -0.119 4.218 4.340 -0.006 0.000 0.210 203 L C 2.821 179.769 176.870 0.131 0.000 1.081 203 L CA 1.697 56.593 54.840 0.093 0.000 0.752 203 L CB -0.364 41.747 42.059 0.087 0.000 0.896 203 L HN 0.258 nan 8.230 nan 0.000 0.433 204 K N 0.652 121.103 120.400 0.085 0.000 2.025 204 K HA -0.180 4.136 4.320 -0.006 0.000 0.207 204 K C 2.139 178.807 176.600 0.113 0.000 1.049 204 K CA 1.293 57.633 56.287 0.088 0.000 0.933 204 K CB 0.074 32.607 32.500 0.055 0.000 0.714 204 K HN 0.202 nan 8.250 nan 0.000 0.438 205 K N 0.215 120.674 120.400 0.099 0.000 2.147 205 K HA -0.128 4.189 4.320 -0.006 0.000 0.205 205 K C 2.256 178.953 176.600 0.162 0.000 1.049 205 K CA 1.290 57.644 56.287 0.111 0.000 0.936 205 K CB -0.228 32.323 32.500 0.085 0.000 0.722 205 K HN 0.273 nan 8.250 nan 0.000 0.446 206 C N 1.115 120.523 119.300 0.180 0.000 2.429 206 C HA -0.100 4.356 4.460 -0.006 0.000 0.277 206 C C 2.742 178.001 174.990 0.448 0.000 1.262 206 C CA 0.601 59.767 59.018 0.246 0.000 1.733 206 C CB -0.561 27.274 27.740 0.158 0.000 2.010 206 C HN 0.521 nan 8.230 nan 0.000 0.483 207 M N 0.674 120.518 119.600 0.406 0.000 2.117 207 M HA -0.194 4.282 4.480 -0.006 0.000 0.262 207 M C 2.137 178.621 176.300 0.307 0.000 1.065 207 M CA 1.833 57.333 55.300 0.333 0.000 1.114 207 M CB -0.283 32.399 32.600 0.137 0.000 1.361 207 M HN 0.448 nan 8.290 nan 0.000 0.408 208 E N 0.318 120.659 120.200 0.234 0.000 2.047 208 E HA -0.209 4.137 4.350 -0.006 0.000 0.191 208 E C 1.857 178.591 176.600 0.223 0.000 0.987 208 E CA 1.719 58.233 56.400 0.189 0.000 0.799 208 E CB -0.421 29.359 29.700 0.134 0.000 0.752 208 E HN 0.614 nan 8.360 nan 0.000 0.449 209 L N -1.219 120.155 121.223 0.252 0.000 2.376 209 L HA 0.029 4.365 4.340 -0.006 0.000 0.219 209 L C 2.064 179.141 176.870 0.346 0.000 1.133 209 L CA 1.146 56.133 54.840 0.245 0.000 0.816 209 L CB -0.881 41.301 42.059 0.204 0.000 0.933 209 L HN 0.217 nan 8.230 nan 0.000 0.449 210 W N 1.109 122.565 121.300 0.260 0.000 2.388 210 W HA -0.134 4.523 4.660 -0.005 0.000 0.294 210 W C 2.113 178.816 176.519 0.307 0.000 1.212 210 W CA 1.271 58.824 57.345 0.347 0.000 1.271 210 W CB 0.088 29.830 29.460 0.470 0.000 1.126 210 W HN 0.331 nan 8.180 nan 0.000 0.535 211 Q N 0.740 120.713 119.800 0.288 0.000 2.096 211 Q HA -0.239 4.097 4.340 -0.006 0.000 0.204 211 Q C 1.834 177.884 176.000 0.082 0.000 0.982 211 Q CA 1.678 57.572 55.803 0.152 0.000 0.850 211 Q CB -0.837 27.988 28.738 0.145 0.000 0.901 211 Q HN 0.222 nan 8.270 nan 0.000 0.422 212 K N -0.108 120.353 120.400 0.102 0.000 2.057 212 K HA -0.171 4.145 4.320 -0.006 0.000 0.206 212 K C 2.055 178.669 176.600 0.023 0.000 1.050 212 K CA 1.391 57.718 56.287 0.066 0.000 0.935 212 K CB -0.269 32.286 32.500 0.092 0.000 0.715 212 K HN 0.286 nan 8.250 nan 0.000 0.439 213 H N -0.942 118.070 119.070 -0.097 0.000 2.326 213 H HA -0.079 4.474 4.556 -0.006 0.000 0.301 213 H C -0.274 174.878 175.328 -0.294 0.000 1.081 213 H CA 1.155 57.071 56.048 -0.220 0.000 1.334 213 H CB -0.133 29.438 29.762 -0.319 0.000 1.385 213 H HN 0.242 nan 8.280 nan 0.000 0.504 214 W N 2.819 123.658 121.300 -0.769 0.000 2.659 214 W HA 0.087 4.743 4.660 -0.006 0.000 0.342 214 W C 0.133 176.439 176.519 -0.355 0.000 1.287 214 W CA -0.121 56.811 57.345 -0.687 0.000 1.460 214 W CB 0.357 29.481 29.460 -0.560 0.000 1.503 214 W HN 0.367 nan 8.180 nan 0.000 0.483 215 K N 3.889 123.996 120.400 -0.489 0.000 2.323 215 K HA 0.123 4.440 4.320 -0.006 0.000 0.197 215 K C 0.380 176.898 176.600 -0.136 0.000 1.043 215 K CA 0.559 56.704 56.287 -0.237 0.000 0.997 215 K CB 0.617 32.983 32.500 -0.223 0.000 0.807 215 K HN 0.167 nan 8.250 nan 0.000 0.497 216 I N 1.625 122.082 120.570 -0.188 0.000 2.478 216 I HA 0.175 4.341 4.170 -0.006 0.000 0.287 216 I C -0.736 175.402 176.117 0.035 0.000 1.042 216 I CA -0.428 60.834 61.300 -0.064 0.000 1.067 216 I CB 1.789 39.732 38.000 -0.096 0.000 1.233 216 I HN -0.152 nan 8.210 nan 0.000 0.431 217 T N 5.583 120.224 114.554 0.146 0.000 2.794 217 T HA 0.468 4.814 4.350 -0.006 0.000 0.280 217 T C 0.105 174.876 174.700 0.119 0.000 0.987 217 T CA -0.915 61.330 62.100 0.241 0.000 0.993 217 T CB 1.976 70.979 68.868 0.226 0.000 0.939 217 T HN 0.356 nan 8.240 nan 0.000 0.449 218 K N 2.392 122.859 120.400 0.113 0.000 2.098 218 K HA 0.418 4.735 4.320 -0.006 0.000 0.258 218 K C 0.103 176.705 176.600 0.003 0.000 0.973 218 K CA -1.112 55.205 56.287 0.049 0.000 0.898 218 K CB 1.286 33.822 32.500 0.060 0.000 1.057 218 K HN 0.354 nan 8.250 nan 0.000 0.447 219 K N 1.626 122.035 120.400 0.015 0.000 2.276 219 K HA 0.091 4.408 4.320 -0.006 0.000 0.259 219 K C -0.045 176.604 176.600 0.081 0.000 1.001 219 K CA 0.041 56.362 56.287 0.055 0.000 0.927 219 K CB 0.101 32.589 32.500 -0.019 0.000 0.969 219 K HN 0.436 nan 8.250 nan 0.000 0.490 220 Y N 1.622 122.133 120.300 0.353 0.000 2.526 220 Y HA -0.086 4.460 4.550 -0.006 0.000 0.330 220 Y C 1.540 177.593 175.900 0.254 0.000 1.156 220 Y CA 0.048 58.337 58.100 0.316 0.000 1.419 220 Y CB 0.334 39.016 38.460 0.370 0.000 1.250 220 Y HN 0.570 nan 8.280 nan 0.000 0.540 221 D N 1.213 121.815 120.400 0.337 0.000 2.097 221 D HA -0.142 4.495 4.640 -0.006 0.000 0.195 221 D C -0.066 176.366 176.300 0.219 0.000 0.989 221 D CA 1.553 55.684 54.000 0.220 0.000 0.827 221 D CB 0.094 41.002 40.800 0.179 0.000 0.966 221 D HN 0.500 nan 8.370 nan 0.000 0.456 222 N N 0.359 119.214 118.700 0.258 0.000 2.621 222 N HA 0.089 4.826 4.740 -0.006 0.000 0.271 222 N C -0.674 174.971 175.510 0.225 0.000 1.181 222 N CA -0.027 53.153 53.050 0.216 0.000 0.805 222 N CB 1.939 40.530 38.487 0.174 0.000 1.351 222 N HN -0.107 nan 8.380 nan 0.000 0.539 223 E N -0.022 120.313 120.200 0.225 0.000 3.313 223 E HA -0.299 4.048 4.350 -0.006 0.000 0.283 223 E C 1.159 177.862 176.600 0.173 0.000 0.941 223 E CA 1.310 57.812 56.400 0.170 0.000 0.907 223 E CB -1.375 28.400 29.700 0.125 0.000 1.458 223 E HN 0.919 nan 8.360 nan 0.000 0.463 224 G N 0.228 109.131 108.800 0.173 0.000 2.684 224 G HA2 -0.386 3.571 3.960 -0.006 0.000 0.332 224 G HA3 -0.386 3.571 3.960 -0.006 0.000 0.332 224 G C 0.621 175.539 174.900 0.030 0.000 1.306 224 G CA 0.703 45.857 45.100 0.089 0.000 1.002 224 G HN 0.373 nan 8.290 nan 0.000 0.545 225 L N 0.580 121.721 121.223 -0.137 0.000 2.791 225 L HA 0.348 4.684 4.340 -0.006 0.000 0.239 225 L C 0.448 177.159 176.870 -0.265 0.000 1.203 225 L CA -0.495 54.263 54.840 -0.137 0.000 1.002 225 L CB -0.311 41.696 42.059 -0.087 0.000 1.295 225 L HN 0.359 nan 8.230 nan 0.000 0.504 226 Y N -0.080 120.147 120.300 -0.122 0.000 2.330 226 Y HA 0.038 4.585 4.550 -0.005 0.000 0.341 226 Y C 0.950 176.793 175.900 -0.095 0.000 1.278 226 Y CA -0.300 57.729 58.100 -0.117 0.000 1.453 226 Y CB 0.439 38.810 38.460 -0.148 0.000 1.342 226 Y HN 0.018 nan 8.280 nan 0.000 0.590 227 M N 2.255 121.896 119.600 0.068 0.000 2.252 227 M HA 0.101 4.577 4.480 -0.006 0.000 0.348 227 M C -0.458 175.792 176.300 -0.084 0.000 1.334 227 M CA 0.578 55.841 55.300 -0.062 0.000 1.071 227 M CB 0.238 32.793 32.600 -0.074 0.000 1.763 227 M HN 0.608 nan 8.290 nan 0.000 0.452 228 R N 1.833 122.227 120.500 -0.177 0.000 2.536 228 R HA 0.415 4.752 4.340 -0.006 0.000 0.279 228 R C -0.107 176.014 176.300 -0.299 0.000 1.001 228 R CA -0.497 55.499 56.100 -0.174 0.000 1.027 228 R CB 1.343 31.563 30.300 -0.133 0.000 1.096 228 R HN 0.754 nan 8.270 nan 0.000 0.502 229 T N -2.188 112.237 114.554 -0.215 0.000 2.882 229 T HA 0.094 4.441 4.350 -0.006 0.000 0.287 229 T C 0.960 175.499 174.700 -0.268 0.000 1.014 229 T CA -0.589 61.369 62.100 -0.237 0.000 1.049 229 T CB 0.649 69.473 68.868 -0.074 0.000 1.001 229 T HN 0.644 nan 8.240 nan 0.000 0.525 230 W N 0.790 122.064 121.300 -0.043 0.000 2.358 230 W HA 0.018 4.675 4.660 -0.007 0.000 0.303 230 W C 2.729 179.212 176.519 -0.060 0.000 1.208 230 W CA 0.822 58.127 57.345 -0.068 0.000 1.274 230 W CB -0.212 29.212 29.460 -0.060 0.000 1.138 230 W HN 0.694 nan 8.180 nan 0.000 0.515 231 K N 1.064 121.567 120.400 0.171 0.000 2.063 231 K HA -0.212 4.104 4.320 -0.006 0.000 0.208 231 K C 1.658 178.294 176.600 0.059 0.000 1.048 231 K CA 1.888 58.233 56.287 0.096 0.000 0.928 231 K CB -0.257 32.285 32.500 0.070 0.000 0.713 231 K HN 0.123 nan 8.250 nan 0.000 0.442 232 E N -0.096 120.122 120.200 0.031 0.000 2.077 232 E HA -0.160 4.187 4.350 -0.006 0.000 0.193 232 E C 2.023 178.643 176.600 0.034 0.000 0.989 232 E CA 1.475 57.890 56.400 0.024 0.000 0.800 232 E CB -0.103 29.598 29.700 0.002 0.000 0.746 232 E HN 0.330 nan 8.360 nan 0.000 0.452 233 I N 1.090 121.667 120.570 0.012 0.000 2.315 233 I HA -0.248 3.919 4.170 -0.006 0.000 0.248 233 I C 2.614 178.746 176.117 0.026 0.000 1.117 233 I CA 1.023 62.333 61.300 0.016 0.000 1.404 233 I CB -0.131 37.828 38.000 -0.067 0.000 1.071 233 I HN 0.145 nan 8.210 nan 0.000 0.419 234 E N 0.919 121.144 120.200 0.040 0.000 2.077 234 E HA -0.240 4.107 4.350 -0.006 0.000 0.193 234 E C 2.161 178.787 176.600 0.042 0.000 0.989 234 E CA 1.298 57.719 56.400 0.035 0.000 0.800 234 E CB 0.105 29.832 29.700 0.045 0.000 0.746 234 E HN 0.333 nan 8.360 nan 0.000 0.452 235 M N 0.615 120.244 119.600 0.048 0.000 2.541 235 M HA -0.019 4.457 4.480 -0.006 0.000 0.252 235 M C 2.396 178.733 176.300 0.061 0.000 1.125 235 M CA 0.785 56.114 55.300 0.049 0.000 1.091 235 M CB -0.186 32.440 32.600 0.044 0.000 1.420 235 M HN 0.121 nan 8.290 nan 0.000 0.486 236 S N 1.216 116.960 115.700 0.073 0.000 2.368 236 S HA -0.069 4.398 4.470 -0.006 0.000 0.224 236 S C 2.099 176.761 174.600 0.104 0.000 1.029 236 S CA 1.165 59.424 58.200 0.099 0.000 0.988 236 S CB -0.511 62.762 63.200 0.122 0.000 0.838 236 S HN 0.429 nan 8.310 nan 0.000 0.462 237 A N 2.364 125.241 122.820 0.094 0.000 2.019 237 A HA -0.120 4.197 4.320 -0.006 0.000 0.219 237 A C 2.114 179.743 177.584 0.075 0.000 1.164 237 A CA 1.785 53.877 52.037 0.091 0.000 0.644 237 A CB -1.187 17.864 19.000 0.085 0.000 0.805 237 A HN 0.616 nan 8.150 nan 0.000 0.449 238 N N 0.260 118.999 118.700 0.064 0.000 2.120 238 N HA -0.083 4.653 4.740 -0.006 0.000 0.188 238 N C -0.463 175.077 175.510 0.050 0.000 1.024 238 N CA 1.088 54.169 53.050 0.052 0.000 0.852 238 N CB -0.249 38.264 38.487 0.044 0.000 1.003 238 N HN 0.392 nan 8.380 nan 0.000 0.424 239 N N 0.279 119.012 118.700 0.055 0.000 2.407 239 N HA 0.214 4.950 4.740 -0.006 0.000 0.277 239 N C -1.364 174.178 175.510 0.055 0.000 0.995 239 N CA -0.441 52.636 53.050 0.045 0.000 0.903 239 N CB 1.451 39.958 38.487 0.033 0.000 1.218 239 N HN -0.009 nan 8.380 nan 0.000 0.487 240 K N 1.983 122.411 120.400 0.047 0.000 2.315 240 K HA 0.233 4.549 4.320 -0.006 0.000 0.291 240 K C 0.106 176.709 176.600 0.005 0.000 1.074 240 K CA 0.004 56.324 56.287 0.055 0.000 0.936 240 K CB 0.618 33.150 32.500 0.054 0.000 1.049 240 K HN 0.235 nan 8.250 nan 0.000 0.471 241 R N 1.905 122.386 120.500 -0.032 0.000 2.428 241 R HA 0.212 4.548 4.340 -0.006 0.000 0.294 241 R C -0.024 176.065 176.300 -0.351 0.000 1.000 241 R CA -0.937 55.023 56.100 -0.232 0.000 0.960 241 R CB 1.107 31.169 30.300 -0.396 0.000 1.076 241 R HN 0.395 nan 8.270 nan 0.000 0.475 242 K N 2.517 122.728 120.400 -0.315 0.000 2.401 242 K HA 0.076 4.393 4.320 -0.006 0.000 0.278 242 K C -1.136 175.207 176.600 -0.430 0.000 1.018 242 K CA 0.516 56.669 56.287 -0.223 0.000 0.981 242 K CB 0.414 32.843 32.500 -0.119 0.000 0.933 242 K HN 0.316 nan 8.250 nan 0.000 0.477 243 F N 3.217 123.193 119.950 0.044 0.000 2.499 243 F HA 0.202 4.725 4.527 -0.005 0.000 0.333 243 F C 0.012 175.843 175.800 0.052 0.000 1.138 243 F CA -1.056 56.975 58.000 0.051 0.000 0.945 243 F CB 1.534 40.563 39.000 0.049 0.000 1.181 243 F HN 0.369 nan 8.300 nan 0.000 0.435 244 K N 2.882 123.428 120.400 0.244 0.000 2.349 244 K HA 0.269 4.585 4.320 -0.006 0.000 0.289 244 K C -0.290 176.424 176.600 0.189 0.000 1.064 244 K CA 0.031 56.422 56.287 0.174 0.000 0.947 244 K CB 0.207 32.787 32.500 0.133 0.000 1.007 244 K HN 0.600 nan 8.250 nan 0.000 0.478 245 T N 4.570 119.215 114.554 0.152 0.000 2.930 245 T HA 0.172 4.519 4.350 -0.006 0.000 0.306 245 T C -0.355 174.431 174.700 0.142 0.000 1.045 245 T CA -0.377 61.803 62.100 0.133 0.000 1.134 245 T CB 0.482 69.413 68.868 0.105 0.000 0.961 245 T HN 0.509 nan 8.240 nan 0.000 0.545 246 L N 3.311 124.633 121.223 0.165 0.000 2.345 246 L HA 0.433 4.769 4.340 -0.006 0.000 0.274 246 L C -0.244 176.770 176.870 0.239 0.000 0.999 246 L CA -0.405 54.562 54.840 0.212 0.000 0.849 246 L CB 0.634 42.856 42.059 0.271 0.000 1.220 246 L HN 0.513 nan 8.230 nan 0.000 0.422 247 K N 2.740 123.224 120.400 0.139 0.000 2.098 247 K HA 0.382 4.698 4.320 -0.006 0.000 0.244 247 K C 0.860 177.348 176.600 -0.186 0.000 1.014 247 K CA -0.660 55.654 56.287 0.044 0.000 0.917 247 K CB 0.942 33.440 32.500 -0.004 0.000 1.072 247 K HN 0.452 nan 8.250 nan 0.000 0.477 248 R N 0.642 120.781 120.500 -0.602 0.000 2.103 248 R HA -0.183 4.153 4.340 -0.006 0.000 0.242 248 R C 1.711 177.686 176.300 -0.542 0.000 1.142 248 R CA 2.254 57.561 56.100 -1.322 0.000 0.960 248 R CB -0.165 29.393 30.300 -1.237 0.000 0.858 248 R HN 0.650 nan 8.270 nan 0.000 0.439 249 S N 0.790 116.328 115.700 -0.271 0.000 2.383 249 S HA -0.109 4.357 4.470 -0.006 0.000 0.227 249 S C 1.281 175.859 174.600 -0.037 0.000 1.026 249 S CA 1.232 59.359 58.200 -0.122 0.000 0.981 249 S CB -0.245 62.905 63.200 -0.083 0.000 0.818 249 S HN 0.383 nan 8.310 nan 0.000 0.472 250 D N 1.203 121.604 120.400 0.002 0.000 2.104 250 D HA -0.094 4.542 4.640 -0.006 0.000 0.194 250 D C 1.618 177.998 176.300 0.134 0.000 0.994 250 D CA 0.918 54.961 54.000 0.072 0.000 0.830 250 D CB -0.427 40.438 40.800 0.109 0.000 0.959 250 D HN 0.393 nan 8.370 nan 0.000 0.452 251 F N 1.834 121.813 119.950 0.048 0.000 2.091 251 F HA -0.205 4.318 4.527 -0.006 0.000 0.299 251 F C 2.208 178.084 175.800 0.128 0.000 1.103 251 F CA 1.316 59.410 58.000 0.158 0.000 1.228 251 F CB -0.415 38.761 39.000 0.294 0.000 0.984 251 F HN -0.117 nan 8.300 nan 0.000 0.477 252 L N -0.145 121.076 121.223 -0.002 0.000 2.046 252 L HA -0.197 4.139 4.340 -0.006 0.000 0.208 252 L C 2.710 179.522 176.870 -0.097 0.000 1.077 252 L CA 1.757 56.542 54.840 -0.090 0.000 0.747 252 L CB -0.846 41.211 42.059 -0.004 0.000 0.896 252 L HN 0.120 nan 8.230 nan 0.000 0.432 253 R N 0.458 120.925 120.500 -0.054 0.000 2.081 253 R HA -0.155 4.182 4.340 -0.006 0.000 0.235 253 R C 2.386 178.638 176.300 -0.081 0.000 1.131 253 R CA 1.421 57.491 56.100 -0.050 0.000 0.960 253 R CB -0.231 30.058 30.300 -0.020 0.000 0.856 253 R HN 0.331 nan 8.270 nan 0.000 0.436 254 A N 0.138 122.920 122.820 -0.064 0.000 1.902 254 A HA -0.104 4.213 4.320 -0.006 0.000 0.217 254 A C 2.236 179.724 177.584 -0.160 0.000 1.181 254 A CA 1.623 53.615 52.037 -0.074 0.000 0.623 254 A CB -0.517 18.513 19.000 0.051 0.000 0.818 254 A HN 0.231 nan 8.150 nan 0.000 0.443 255 V N 0.996 120.847 119.914 -0.106 0.000 2.358 255 V HA -0.229 3.888 4.120 -0.006 0.000 0.246 255 V C 2.934 179.110 176.094 0.138 0.000 1.047 255 V CA 2.325 64.693 62.300 0.114 0.000 1.035 255 V CB -0.892 30.924 31.823 -0.012 0.000 0.658 255 V HN 0.778 nan 8.190 nan 0.000 0.452 256 S N 0.003 115.709 115.700 0.010 0.000 2.387 256 S HA -0.140 4.326 4.470 -0.006 0.000 0.226 256 S C 1.861 176.435 174.600 -0.044 0.000 1.026 256 S CA 0.917 59.136 58.200 0.032 0.000 0.972 256 S CB -0.341 62.851 63.200 -0.014 0.000 0.814 256 S HN 0.588 nan 8.310 nan 0.000 0.477 257 K N 1.034 121.277 120.400 -0.261 0.000 2.366 257 K HA 0.172 4.489 4.320 -0.006 0.000 0.198 257 K C 1.034 177.041 176.600 -0.989 0.000 1.044 257 K CA 0.468 56.441 56.287 -0.524 0.000 0.973 257 K CB -0.356 31.827 32.500 -0.529 0.000 0.767 257 K HN 0.575 nan 8.250 nan 0.000 0.475 258 G N 2.408 110.556 108.800 -1.086 0.000 2.248 258 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.263 258 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.263 258 G C -0.823 172.938 174.900 -1.898 0.000 1.082 258 G CA -0.129 43.880 45.100 -1.819 0.000 0.863 258 G HN 0.554 nan 8.290 nan 0.000 0.495 259 H N -0.860 117.452 119.070 -1.263 0.000 2.658 259 H HA 0.623 5.175 4.556 -0.006 0.000 0.337 259 H C 0.523 175.729 175.328 -0.203 0.000 1.009 259 H CA -0.263 55.392 56.048 -0.656 0.000 1.231 259 H CB 2.004 31.563 29.762 -0.339 0.000 1.508 259 H HN 1.062 nan 8.280 nan 0.000 0.517 260 G N 2.349 111.304 108.800 0.259 0.000 2.336 260 G HA2 0.061 4.017 3.960 -0.006 0.000 0.300 260 G HA3 0.061 4.017 3.960 -0.006 0.000 0.300 260 G C -1.452 173.725 174.900 0.462 0.000 1.375 260 G CA -1.016 44.346 45.100 0.437 0.000 0.885 260 G HN 0.672 nan 8.290 nan 0.000 0.599 261 D N -0.232 120.330 120.400 0.269 0.000 2.363 261 D HA 0.413 5.050 4.640 -0.006 0.000 0.240 261 D C -1.426 174.915 176.300 0.067 0.000 1.236 261 D CA -1.065 52.981 54.000 0.077 0.000 0.927 261 D CB 0.578 41.359 40.800 -0.032 0.000 1.150 261 D HN 0.144 nan 8.370 nan 0.000 0.458 262 P HA -0.120 nan 4.420 nan 0.000 0.219 262 P C 0.390 177.755 177.300 0.108 0.000 1.146 262 P CA 1.113 64.219 63.100 0.011 0.000 0.808 262 P CB 0.091 31.838 31.700 0.078 0.000 0.779 263 D N -0.746 119.797 120.400 0.237 0.000 2.097 263 D HA -0.095 4.541 4.640 -0.006 0.000 0.197 263 D C 1.944 178.252 176.300 0.014 0.000 0.984 263 D CA 0.993 55.118 54.000 0.210 0.000 0.826 263 D CB -0.824 40.160 40.800 0.307 0.000 0.973 263 D HN 0.187 nan 8.370 nan 0.000 0.460 264 I N 0.334 120.973 120.570 0.116 0.000 2.286 264 I HA -0.241 3.925 4.170 -0.006 0.000 0.248 264 I C 2.446 178.568 176.117 0.008 0.000 1.115 264 I CA 0.651 62.080 61.300 0.214 0.000 1.392 264 I CB -0.161 38.077 38.000 0.397 0.000 1.065 264 I HN -0.071 nan 8.210 nan 0.000 0.418 265 S N 0.655 116.153 115.700 -0.338 0.000 2.354 265 S HA -0.186 4.280 4.470 -0.006 0.000 0.219 265 S C 2.197 176.691 174.600 -0.178 0.000 1.035 265 S CA 2.090 59.763 58.200 -0.878 0.000 1.037 265 S CB -0.405 62.186 63.200 -1.015 0.000 0.956 265 S HN 0.349 nan 8.310 nan 0.000 0.428 266 V N 0.479 120.342 119.914 -0.084 0.000 2.380 266 V HA -0.238 3.878 4.120 -0.006 0.000 0.251 266 V C 2.312 178.412 176.094 0.010 0.000 1.063 266 V CA 2.143 64.425 62.300 -0.031 0.000 1.055 266 V CB -1.434 30.421 31.823 0.055 0.000 0.657 266 V HN 0.448 nan 8.190 nan 0.000 0.455 267 Q N 1.235 121.044 119.800 0.014 0.000 2.050 267 Q HA -0.043 4.293 4.340 -0.006 0.000 0.202 267 Q C 2.500 178.586 176.000 0.144 0.000 0.980 267 Q CA 1.988 57.837 55.803 0.076 0.000 0.840 267 Q CB -0.797 28.020 28.738 0.130 0.000 0.898 267 Q HN 0.746 nan 8.270 nan 0.000 0.424 268 G N 0.216 109.125 108.800 0.181 0.000 2.469 268 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.219 268 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.219 268 G C 1.190 175.960 174.900 -0.217 0.000 1.150 268 G CA 0.750 46.001 45.100 0.251 0.000 0.763 268 G HN 0.359 nan 8.290 nan 0.000 0.561 269 F N 1.192 120.660 119.950 -0.803 0.000 2.102 269 F HA -0.094 4.429 4.527 -0.006 0.000 0.298 269 F C 2.741 178.222 175.800 -0.532 0.000 1.105 269 F CA 1.573 58.817 58.000 -1.259 0.000 1.239 269 F CB -0.274 38.012 39.000 -1.191 0.000 0.991 269 F HN 0.005 nan 8.300 nan 0.000 0.474 270 V N 0.824 120.683 119.914 -0.091 0.000 2.324 270 V HA -0.371 3.746 4.120 -0.006 0.000 0.250 270 V C 2.751 178.767 176.094 -0.129 0.000 1.060 270 V CA 1.869 64.135 62.300 -0.057 0.000 1.042 270 V CB -1.719 30.130 31.823 0.043 0.000 0.650 270 V HN 0.519 nan 8.190 nan 0.000 0.450 271 A N -0.643 122.124 122.820 -0.087 0.000 1.940 271 A HA -0.278 4.039 4.320 -0.006 0.000 0.219 271 A C 2.286 179.811 177.584 -0.098 0.000 1.176 271 A CA 2.379 54.397 52.037 -0.032 0.000 0.631 271 A CB -0.501 18.542 19.000 0.072 0.000 0.814 271 A HN 0.542 nan 8.150 nan 0.000 0.446 272 M N -0.492 118.963 119.600 -0.240 0.000 2.099 272 M HA -0.079 4.398 4.480 -0.006 0.000 0.262 272 M C 1.923 178.085 176.300 -0.229 0.000 1.067 272 M CA 1.640 56.802 55.300 -0.229 0.000 1.124 272 M CB -0.294 32.104 32.600 -0.338 0.000 1.353 272 M HN 0.411 nan 8.290 nan 0.000 0.410 273 L N -0.299 120.698 121.223 -0.377 0.000 2.079 273 L HA -0.234 4.102 4.340 -0.006 0.000 0.210 273 L C 2.585 179.407 176.870 -0.080 0.000 1.081 273 L CA 1.406 56.098 54.840 -0.247 0.000 0.752 273 L CB -0.699 41.190 42.059 -0.283 0.000 0.896 273 L HN 0.385 nan 8.230 nan 0.000 0.433 274 R N -0.331 120.132 120.500 -0.063 0.000 2.090 274 R HA -0.070 4.267 4.340 -0.006 0.000 0.228 274 R C 2.437 178.752 176.300 0.026 0.000 1.110 274 R CA 1.077 57.174 56.100 -0.005 0.000 0.973 274 R CB -0.326 29.966 30.300 -0.012 0.000 0.869 274 R HN 0.320 nan 8.270 nan 0.000 0.440 275 A N 0.319 123.149 122.820 0.016 0.000 1.978 275 A HA -0.178 4.138 4.320 -0.006 0.000 0.220 275 A C 1.853 179.502 177.584 0.108 0.000 1.170 275 A CA 1.275 53.339 52.037 0.045 0.000 0.636 275 A CB -0.477 18.539 19.000 0.027 0.000 0.810 275 A HN 0.438 nan 8.150 nan 0.000 0.448 276 C N -0.016 119.370 119.300 0.143 0.000 2.559 276 C HA 0.291 4.747 4.460 -0.006 0.000 0.300 276 C C 1.125 176.316 174.990 0.335 0.000 1.288 276 C CA -0.055 59.165 59.018 0.337 0.000 1.699 276 C CB -2.045 25.861 27.740 0.275 0.000 1.819 276 C HN 0.738 nan 8.230 nan 0.000 0.600 277 N N 0.654 119.473 118.700 0.198 0.000 2.725 277 N HA -0.180 4.556 4.740 -0.006 0.000 0.249 277 N C -0.129 175.505 175.510 0.206 0.000 1.103 277 N CA 0.855 54.005 53.050 0.166 0.000 0.707 277 N CB -0.582 37.996 38.487 0.151 0.000 1.043 277 N HN 0.580 nan 8.380 nan 0.000 0.553 278 V N -0.581 119.408 119.914 0.125 0.000 2.617 278 V HA 0.462 4.578 4.120 -0.006 0.000 0.298 278 V C 0.657 176.797 176.094 0.077 0.000 1.048 278 V CA -0.875 61.465 62.300 0.068 0.000 0.964 278 V CB 1.874 33.659 31.823 -0.063 0.000 1.004 278 V HN 0.218 nan 8.190 nan 0.000 0.466 279 N N 3.887 122.647 118.700 0.100 0.000 2.671 279 N HA 0.357 5.093 4.740 -0.006 0.000 0.274 279 N C -0.181 175.484 175.510 0.259 0.000 1.188 279 N CA 0.448 53.589 53.050 0.152 0.000 1.065 279 N CB 0.021 38.588 38.487 0.134 0.000 1.415 279 N HN 1.105 nan 8.380 nan 0.000 0.511 280 A N 3.515 126.448 122.820 0.188 0.000 2.271 280 A HA 0.543 4.859 4.320 -0.006 0.000 0.317 280 A C 0.244 177.924 177.584 0.159 0.000 1.245 280 A CA -0.709 51.450 52.037 0.205 0.000 0.857 280 A CB 0.717 19.781 19.000 0.107 0.000 1.175 280 A HN 0.602 nan 8.150 nan 0.000 0.512 281 R N 0.994 121.593 120.500 0.164 0.000 2.457 281 R HA 0.436 4.773 4.340 -0.006 0.000 0.284 281 R C -0.576 175.740 176.300 0.027 0.000 1.024 281 R CA -0.655 55.460 56.100 0.024 0.000 1.025 281 R CB 1.172 31.375 30.300 -0.162 0.000 1.063 281 R HN 0.653 nan 8.270 nan 0.000 0.493 282 L N 4.008 125.247 121.223 0.026 0.000 2.305 282 L HA 0.338 4.675 4.340 -0.006 0.000 0.281 282 L C -0.921 175.944 176.870 -0.008 0.000 1.085 282 L CA 0.131 54.995 54.840 0.041 0.000 0.813 282 L CB 0.760 42.851 42.059 0.054 0.000 1.157 282 L HN 0.437 nan 8.230 nan 0.000 0.436 283 I N 6.436 126.896 120.570 -0.182 0.000 2.378 283 I HA 0.384 4.551 4.170 -0.006 0.000 0.291 283 I C -0.257 175.553 176.117 -0.511 0.000 0.992 283 I CA -0.359 60.631 61.300 -0.517 0.000 1.154 283 I CB 1.429 38.714 38.000 -1.192 0.000 1.315 283 I HN 0.754 nan 8.210 nan 0.000 0.448 284 M N 5.070 124.423 119.600 -0.412 0.000 2.190 284 M HA 0.315 4.792 4.480 -0.006 0.000 0.312 284 M C -0.723 175.298 176.300 -0.464 0.000 0.990 284 M CA -0.270 54.752 55.300 -0.463 0.000 0.927 284 M CB 1.638 34.158 32.600 -0.134 0.000 1.571 284 M HN 0.553 nan 8.290 nan 0.000 0.427 285 S N 4.803 120.200 115.700 -0.506 0.000 2.473 285 S HA 0.314 4.780 4.470 -0.006 0.000 0.312 285 S C -0.542 173.950 174.600 -0.181 0.000 1.087 285 S CA -0.608 57.445 58.200 -0.245 0.000 1.077 285 S CB -0.534 62.627 63.200 -0.065 0.000 1.065 285 S HN 0.833 nan 8.310 nan 0.000 0.510 286 C N 5.175 124.442 119.300 -0.055 0.000 2.629 286 C HA 0.272 4.728 4.460 -0.006 0.000 0.410 286 C C 0.649 175.675 174.990 0.059 0.000 1.339 286 C CA -0.557 58.464 59.018 0.005 0.000 1.810 286 C CB -0.235 27.550 27.740 0.075 0.000 2.549 286 C HN 0.674 nan 8.230 nan 0.000 0.589 287 Q N 3.962 123.758 119.800 -0.008 0.000 2.815 287 Q HA 0.253 4.589 4.340 -0.006 0.000 0.329 287 Q C -2.157 173.777 176.000 -0.110 0.000 1.037 287 Q CA -1.442 54.345 55.803 -0.027 0.000 1.002 287 Q CB 0.665 29.366 28.738 -0.063 0.000 1.274 287 Q HN 0.628 nan 8.270 nan 0.000 0.452 288 P HA 0.174 nan 4.420 nan 0.000 0.272 288 P C -2.487 174.587 177.300 -0.377 0.000 1.240 288 P CA -1.232 61.615 63.100 -0.422 0.000 0.791 288 P CB -0.008 31.428 31.700 -0.440 0.000 0.978 289 P HA 0.043 nan 4.420 nan 0.000 0.272 289 P C -0.404 176.844 177.300 -0.086 0.000 1.223 289 P CA 0.237 62.967 63.100 -0.616 0.000 0.784 289 P CB 0.198 31.066 31.700 -1.387 0.000 0.923 290 D N 1.884 122.250 120.400 -0.056 0.000 2.352 290 D HA 0.038 4.675 4.640 -0.006 0.000 0.245 290 D C 0.809 177.370 176.300 0.436 0.000 1.224 290 D CA -0.487 53.625 54.000 0.186 0.000 0.879 290 D CB -0.424 40.387 40.800 0.019 0.000 1.057 290 D HN 0.280 nan 8.370 nan 0.000 0.491 291 F N 1.677 121.829 119.950 0.336 0.000 2.699 291 F HA 0.078 4.602 4.527 -0.006 0.000 0.298 291 F C 1.459 177.293 175.800 0.057 0.000 1.154 291 F CA 0.092 58.232 58.000 0.233 0.000 1.457 291 F CB -0.465 38.524 39.000 -0.019 0.000 1.106 291 F HN 0.172 nan 8.300 nan 0.000 0.585 292 T N -0.042 114.122 114.554 -0.650 0.000 3.014 292 T HA -0.084 4.262 4.350 -0.006 0.000 0.263 292 T C 0.746 175.349 174.700 -0.162 0.000 1.078 292 T CA 0.473 62.279 62.100 -0.490 0.000 1.135 292 T CB -0.508 68.034 68.868 -0.542 0.000 0.895 292 T HN 0.174 nan 8.240 nan 0.000 0.480 293 N N 1.632 120.324 118.700 -0.014 0.000 2.400 293 N HA 0.084 4.821 4.740 -0.006 0.000 0.267 293 N C 0.187 175.728 175.510 0.052 0.000 1.208 293 N CA 0.026 53.118 53.050 0.071 0.000 0.951 293 N CB 0.652 39.255 38.487 0.193 0.000 1.227 293 N HN 0.004 nan 8.380 nan 0.000 0.488 294 M N 2.122 121.710 119.600 -0.020 0.000 2.453 294 M HA 0.182 4.659 4.480 -0.006 0.000 0.239 294 M C 0.117 176.387 176.300 -0.051 0.000 1.151 294 M CA 0.060 55.323 55.300 -0.061 0.000 0.989 294 M CB -0.021 32.542 32.600 -0.063 0.000 1.548 294 M HN 0.240 nan 8.290 nan 0.000 0.479 295 K N -0.435 119.960 120.400 -0.008 0.000 2.258 295 K HA 0.196 4.512 4.320 -0.006 0.000 0.264 295 K C 0.845 177.442 176.600 -0.005 0.000 1.007 295 K CA -0.146 56.142 56.287 0.001 0.000 0.941 295 K CB 1.203 33.720 32.500 0.028 0.000 0.966 295 K HN 0.109 nan 8.250 nan 0.000 0.480 296 I N 0.092 120.656 120.570 -0.009 0.000 2.188 296 I HA -0.143 4.023 4.170 -0.006 0.000 0.237 296 I C 0.925 177.054 176.117 0.020 0.000 1.073 296 I CA 0.726 62.021 61.300 -0.008 0.000 1.359 296 I CB 0.024 38.016 38.000 -0.014 0.000 1.083 296 I HN 0.611 nan 8.210 nan 0.000 0.412 297 D N 1.678 122.089 120.400 0.019 0.000 2.339 297 D HA 0.042 4.678 4.640 -0.006 0.000 0.256 297 D C -0.081 176.243 176.300 0.040 0.000 1.214 297 D CA 0.253 54.269 54.000 0.027 0.000 0.877 297 D CB 0.745 41.555 40.800 0.016 0.000 1.111 297 D HN 0.183 nan 8.370 nan 0.000 0.478 298 T N -0.025 114.563 114.554 0.056 0.000 3.393 298 T HA 0.276 4.622 4.350 -0.006 0.000 0.255 298 T C 0.366 175.088 174.700 0.037 0.000 1.008 298 T CA -0.735 61.404 62.100 0.064 0.000 1.053 298 T CB -0.161 68.781 68.868 0.124 0.000 1.120 298 T HN 0.066 nan 8.240 nan 0.000 0.538 299 S N 1.742 117.458 115.700 0.026 0.000 2.585 299 S HA 0.545 5.011 4.470 -0.006 0.000 0.273 299 S C 0.074 174.679 174.600 0.009 0.000 1.339 299 S CA -0.569 57.642 58.200 0.017 0.000 1.028 299 S CB 0.482 63.691 63.200 0.015 0.000 0.906 299 S HN 0.491 nan 8.310 nan 0.000 0.528 300 L N 1.831 123.058 121.223 0.007 0.000 2.341 300 L HA 0.449 4.785 4.340 -0.006 0.000 0.267 300 L C 0.175 177.048 176.870 0.004 0.000 1.009 300 L CA -0.812 54.029 54.840 0.001 0.000 0.819 300 L CB 1.594 43.650 42.059 -0.004 0.000 1.323 300 L HN 0.597 nan 8.230 nan 0.000 0.425 301 N N 0.087 118.788 118.700 0.002 0.000 2.452 301 N HA 0.089 4.826 4.740 -0.006 0.000 0.266 301 N C 0.990 176.505 175.510 0.008 0.000 1.175 301 N CA 0.254 53.307 53.050 0.005 0.000 0.945 301 N CB 1.374 39.862 38.487 0.003 0.000 1.063 301 N HN 0.792 nan 8.380 nan 0.000 0.472 302 G N 3.087 111.895 108.800 0.013 0.000 2.464 302 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.217 302 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.217 302 G C 0.604 175.517 174.900 0.023 0.000 1.138 302 G CA -0.129 44.983 45.100 0.020 0.000 0.793 302 G HN 0.712 nan 8.290 nan 0.000 0.539 303 N N 1.284 119.995 118.700 0.018 0.000 2.359 303 N HA -0.097 4.640 4.740 -0.006 0.000 0.261 303 N C -0.005 175.519 175.510 0.023 0.000 1.267 303 N CA -0.085 52.977 53.050 0.020 0.000 0.864 303 N CB 0.012 38.508 38.487 0.015 0.000 1.063 303 N HN 0.127 nan 8.380 nan 0.000 0.474 304 N N 1.382 120.101 118.700 0.032 0.000 2.708 304 N HA -0.276 4.460 4.740 -0.006 0.000 0.251 304 N C 0.657 176.191 175.510 0.039 0.000 1.017 304 N CA 0.587 53.661 53.050 0.041 0.000 0.742 304 N CB -0.922 37.583 38.487 0.029 0.000 0.943 304 N HN 0.651 nan 8.380 nan 0.000 0.539 305 A N 0.117 122.967 122.820 0.049 0.000 1.858 305 A HA -0.210 4.106 4.320 -0.006 0.000 0.216 305 A C 1.938 179.540 177.584 0.030 0.000 1.190 305 A CA 1.704 53.761 52.037 0.034 0.000 0.617 305 A CB -0.734 18.294 19.000 0.047 0.000 0.827 305 A HN 0.515 nan 8.150 nan 0.000 0.443 306 Y N 0.734 121.023 120.300 -0.019 0.000 2.114 306 Y HA -0.243 4.303 4.550 -0.006 0.000 0.284 306 Y C 2.278 178.163 175.900 -0.025 0.000 1.143 306 Y CA 2.512 60.603 58.100 -0.015 0.000 1.135 306 Y CB -0.203 38.271 38.460 0.022 0.000 0.980 306 Y HN 0.232 nan 8.280 nan 0.000 0.499 307 K N 0.449 120.908 120.400 0.099 0.000 2.103 307 K HA -0.167 4.149 4.320 -0.006 0.000 0.207 307 K C 1.603 178.153 176.600 -0.084 0.000 1.048 307 K CA 1.828 58.130 56.287 0.025 0.000 0.930 307 K CB -0.474 32.069 32.500 0.070 0.000 0.716 307 K HN 0.360 nan 8.250 nan 0.000 0.444 308 D N -0.271 120.084 120.400 -0.077 0.000 2.183 308 D HA -0.094 4.543 4.640 -0.006 0.000 0.203 308 D C 1.708 177.913 176.300 -0.158 0.000 0.969 308 D CA 0.749 54.702 54.000 -0.079 0.000 0.842 308 D CB -0.055 40.721 40.800 -0.040 0.000 0.957 308 D HN 0.168 nan 8.370 nan 0.000 0.484 309 M N 0.658 120.078 119.600 -0.300 0.000 2.175 309 M HA -0.118 4.358 4.480 -0.006 0.000 0.264 309 M C 1.496 177.377 176.300 -0.700 0.000 1.063 309 M CA 1.181 56.148 55.300 -0.556 0.000 1.119 309 M CB 0.306 32.510 32.600 -0.662 0.000 1.377 309 M HN -0.016 nan 8.290 nan 0.000 0.415 310 V N -2.768 116.841 119.914 -0.507 0.000 3.577 310 V HA 0.072 4.188 4.120 -0.006 0.000 0.294 310 V C 1.544 177.578 176.094 -0.100 0.000 1.317 310 V CA 0.443 62.585 62.300 -0.262 0.000 1.169 310 V CB -0.987 30.696 31.823 -0.233 0.000 1.011 310 V HN 0.411 nan 8.190 nan 0.000 0.426 311 K N 0.082 120.402 120.400 -0.134 0.000 2.148 311 K HA 0.009 4.326 4.320 -0.006 0.000 0.204 311 K C -0.173 176.163 176.600 -0.440 0.000 1.050 311 K CA 1.146 57.288 56.287 -0.240 0.000 0.942 311 K CB 0.001 32.379 32.500 -0.204 0.000 0.724 311 K HN 0.638 nan 8.250 nan 0.000 0.446 312 Y N -0.080 120.227 120.300 0.012 0.000 2.499 312 Y HA 0.372 4.919 4.550 -0.006 0.000 0.347 312 Y C -2.363 173.625 175.900 0.146 0.000 0.987 312 Y CA -3.044 55.073 58.100 0.029 0.000 1.044 312 Y CB 1.742 40.198 38.460 -0.007 0.000 1.245 312 Y HN -0.025 nan 8.280 nan 0.000 0.461 313 P HA 0.248 nan 4.420 nan 0.000 0.281 313 P C 0.129 177.598 177.300 0.281 0.000 1.264 313 P CA -0.271 63.007 63.100 0.296 0.000 0.824 313 P CB 1.784 33.645 31.700 0.270 0.000 1.092 314 I N -0.564 120.067 120.570 0.102 0.000 2.628 314 I HA 0.114 4.280 4.170 -0.006 0.000 0.255 314 I C 0.969 176.922 176.117 -0.272 0.000 1.119 314 I CA 0.731 61.915 61.300 -0.193 0.000 1.448 314 I CB -0.683 36.968 38.000 -0.582 0.000 1.133 314 I HN 0.183 nan 8.210 nan 0.000 0.438 315 F N 0.066 120.095 119.950 0.131 0.000 2.450 315 F HA 0.424 4.947 4.527 -0.007 0.000 0.332 315 F C 0.180 176.134 175.800 0.256 0.000 1.093 315 F CA -0.751 57.281 58.000 0.053 0.000 1.003 315 F CB 1.285 40.309 39.000 0.039 0.000 1.151 315 F HN 0.099 nan 8.300 nan 0.000 0.474 316 W N 1.611 123.001 121.300 0.150 0.000 3.121 316 W HA 0.690 5.347 4.660 -0.005 0.000 0.415 316 W C -2.072 174.501 176.519 0.089 0.000 1.059 316 W CA -1.535 55.855 57.345 0.074 0.000 1.185 316 W CB 0.649 30.117 29.460 0.013 0.000 1.478 316 W HN 0.637 nan 8.180 nan 0.000 0.615 317 C N 1.081 120.596 119.300 0.358 0.000 2.712 317 C HA 0.751 5.207 4.460 -0.006 0.000 0.308 317 C C -0.962 174.233 174.990 0.342 0.000 1.201 317 C CA -0.153 59.015 59.018 0.251 0.000 1.554 317 C CB 1.239 29.150 27.740 0.285 0.000 2.117 317 C HN 0.689 nan 8.230 nan 0.000 0.480 318 E N 2.489 122.847 120.200 0.262 0.000 2.266 318 E HA 0.662 5.008 4.350 -0.006 0.000 0.268 318 E C -1.472 175.422 176.600 0.490 0.000 0.879 318 E CA -0.550 56.071 56.400 0.367 0.000 0.762 318 E CB 2.385 32.234 29.700 0.249 0.000 1.199 318 E HN 0.559 nan 8.360 nan 0.000 0.422 319 V N 3.016 123.253 119.914 0.538 0.000 2.588 319 V HA 0.257 4.374 4.120 -0.006 0.000 0.304 319 V C -0.695 175.573 176.094 0.291 0.000 1.042 319 V CA -0.913 61.645 62.300 0.430 0.000 0.877 319 V CB 1.686 33.635 31.823 0.210 0.000 0.996 319 V HN 0.679 nan 8.190 nan 0.000 0.425 320 W N 4.925 126.076 121.300 -0.248 0.000 2.266 320 W HA 0.309 4.968 4.660 -0.002 0.000 0.317 320 W C -0.651 175.615 176.519 -0.422 0.000 1.310 320 W CA 0.008 56.876 57.345 -0.795 0.000 1.207 320 W CB 1.323 30.063 29.460 -1.200 0.000 1.199 320 W HN 0.666 nan 8.180 nan 0.000 0.544 321 D N 6.033 125.708 120.400 -1.208 0.000 2.454 321 D HA 0.052 4.689 4.640 -0.006 0.000 0.225 321 D C 1.200 176.718 176.300 -1.302 0.000 1.081 321 D CA -0.272 53.196 54.000 -0.887 0.000 0.864 321 D CB 1.095 41.569 40.800 -0.543 0.000 1.040 321 D HN 0.524 nan 8.370 nan 0.000 0.517 322 K N 2.620 122.441 120.400 -0.964 0.000 2.362 322 K HA -0.091 4.226 4.320 -0.006 0.000 0.200 322 K C 0.766 176.949 176.600 -0.695 0.000 1.046 322 K CA 0.844 56.689 56.287 -0.737 0.000 0.952 322 K CB -0.184 32.006 32.500 -0.517 0.000 0.753 322 K HN 0.284 nan 8.250 nan 0.000 0.466 323 F N 1.999 121.739 119.950 -0.350 0.000 2.219 323 F HA -0.026 4.498 4.527 -0.004 0.000 0.294 323 F C 2.701 178.333 175.800 -0.280 0.000 1.086 323 F CA 0.966 58.816 58.000 -0.249 0.000 1.330 323 F CB -0.140 38.743 39.000 -0.195 0.000 1.047 323 F HN 0.155 nan 8.300 nan 0.000 0.495 324 S N -0.872 114.716 115.700 -0.186 0.000 2.517 324 S HA 0.126 4.592 4.470 -0.006 0.000 0.214 324 S C 0.658 175.008 174.600 -0.417 0.000 0.991 324 S CA -0.162 57.891 58.200 -0.244 0.000 0.906 324 S CB -0.279 62.794 63.200 -0.212 0.000 0.789 324 S HN 0.205 nan 8.310 nan 0.000 0.513 325 K N 0.803 120.788 120.400 -0.692 0.000 3.239 325 K HA -0.082 4.234 4.320 -0.006 0.000 0.270 325 K C -1.124 174.885 176.600 -0.984 0.000 1.049 325 K CA 0.674 56.372 56.287 -0.982 0.000 0.769 325 K CB -1.185 30.778 32.500 -0.894 0.000 1.305 325 K HN 0.386 nan 8.250 nan 0.000 0.469 326 K N -0.492 119.167 120.400 -1.234 0.000 2.532 326 K HA 0.306 4.622 4.320 -0.006 0.000 0.265 326 K C -0.707 175.454 176.600 -0.732 0.000 0.948 326 K CA -0.689 55.162 56.287 -0.727 0.000 0.842 326 K CB 0.916 33.159 32.500 -0.427 0.000 1.392 326 K HN 0.063 nan 8.250 nan 0.000 0.436 327 W N 2.536 123.741 121.300 -0.159 0.000 2.266 327 W HA 0.308 4.963 4.660 -0.008 0.000 0.317 327 W C 0.579 177.057 176.519 -0.067 0.000 1.310 327 W CA -0.235 57.124 57.345 0.023 0.000 1.207 327 W CB 0.251 29.808 29.460 0.162 0.000 1.199 327 W HN 0.268 nan 8.180 nan 0.000 0.544 328 I N 3.356 124.049 120.570 0.204 0.000 2.353 328 I HA 0.185 4.351 4.170 -0.006 0.000 0.293 328 I C 0.439 176.706 176.117 0.250 0.000 0.992 328 I CA -0.542 60.838 61.300 0.134 0.000 1.268 328 I CB 1.118 39.149 38.000 0.052 0.000 1.387 328 I HN 0.210 nan 8.210 nan 0.000 0.478 329 T N 5.913 120.599 114.554 0.220 0.000 2.806 329 T HA 0.441 4.788 4.350 -0.006 0.000 0.290 329 T C -0.288 174.541 174.700 0.216 0.000 0.966 329 T CA -0.307 61.974 62.100 0.301 0.000 1.060 329 T CB 1.060 70.112 68.868 0.307 0.000 0.927 329 T HN 0.250 nan 8.240 nan 0.000 0.485 330 V N 3.744 123.817 119.914 0.265 0.000 2.524 330 V HA 0.392 4.509 4.120 -0.006 0.000 0.297 330 V C -0.786 175.373 176.094 0.109 0.000 1.035 330 V CA -0.957 61.434 62.300 0.153 0.000 0.867 330 V CB 1.833 33.763 31.823 0.180 0.000 1.004 330 V HN 0.837 nan 8.190 nan 0.000 0.426 331 D N 7.078 127.470 120.400 -0.013 0.000 2.446 331 D HA 0.459 5.096 4.640 -0.006 0.000 0.251 331 D C -1.782 174.431 176.300 -0.146 0.000 1.137 331 D CA -1.964 52.003 54.000 -0.054 0.000 0.890 331 D CB 2.502 43.261 40.800 -0.068 0.000 1.071 331 D HN 0.273 nan 8.370 nan 0.000 0.528 332 P HA 0.041 nan 4.420 nan 0.000 0.255 332 P C 0.659 177.866 177.300 -0.154 0.000 1.248 332 P CA 0.068 62.947 63.100 -0.368 0.000 0.807 332 P CB 1.009 32.081 31.700 -1.046 0.000 1.150 333 V N -0.456 119.400 119.914 -0.098 0.000 2.840 333 V HA 0.071 4.187 4.120 -0.006 0.000 0.234 333 V C 2.323 178.428 176.094 0.019 0.000 1.159 333 V CA 1.046 63.339 62.300 -0.011 0.000 1.194 333 V CB -0.702 31.115 31.823 -0.010 0.000 0.971 333 V HN 0.118 nan 8.190 nan 0.000 0.494 334 N N 0.794 119.510 118.700 0.027 0.000 2.187 334 N HA 0.033 4.769 4.740 -0.006 0.000 0.190 334 N C 1.625 177.128 175.510 -0.012 0.000 1.052 334 N CA 1.647 54.717 53.050 0.033 0.000 0.863 334 N CB -0.273 38.255 38.487 0.067 0.000 1.041 334 N HN 0.300 nan 8.380 nan 0.000 0.447 335 L N 0.896 122.093 121.223 -0.043 0.000 2.492 335 L HA 0.142 4.478 4.340 -0.006 0.000 0.223 335 L C 0.155 177.000 176.870 -0.041 0.000 1.132 335 L CA 0.241 55.042 54.840 -0.064 0.000 0.850 335 L CB -0.137 41.866 42.059 -0.094 0.000 0.966 335 L HN 0.244 nan 8.230 nan 0.000 0.454 336 K N 1.364 121.743 120.400 -0.035 0.000 3.278 336 K HA -0.180 4.137 4.320 -0.006 0.000 0.270 336 K C -0.034 176.553 176.600 -0.022 0.000 0.955 336 K CA 0.847 57.118 56.287 -0.026 0.000 0.723 336 K CB -2.290 30.210 32.500 -0.001 0.000 1.382 336 K HN 0.525 nan 8.250 nan 0.000 0.461 337 T N -2.463 112.071 114.554 -0.032 0.000 2.883 337 T HA 0.802 5.148 4.350 -0.006 0.000 0.296 337 T C -0.117 174.579 174.700 -0.006 0.000 1.117 337 T CA -1.060 61.032 62.100 -0.014 0.000 1.006 337 T CB 2.175 71.037 68.868 -0.009 0.000 1.191 337 T HN 0.169 nan 8.240 nan 0.000 0.508 338 I N 1.493 122.071 120.570 0.014 0.000 2.436 338 I HA 0.499 4.666 4.170 -0.006 0.000 0.289 338 I C -0.292 175.845 176.117 0.034 0.000 1.010 338 I CA -0.616 60.705 61.300 0.034 0.000 1.098 338 I CB 1.820 39.843 38.000 0.040 0.000 1.266 338 I HN 0.909 nan 8.210 nan 0.000 0.434 339 E N 5.274 125.502 120.200 0.047 0.000 2.393 339 E HA 0.529 4.876 4.350 -0.006 0.000 0.273 339 E C -1.599 175.026 176.600 0.042 0.000 0.918 339 E CA -1.078 55.347 56.400 0.042 0.000 0.773 339 E CB 1.719 31.446 29.700 0.045 0.000 1.275 339 E HN 0.453 nan 8.360 nan 0.000 0.451 340 Q N 1.573 121.386 119.800 0.023 0.000 2.560 340 Q HA 0.291 4.628 4.340 -0.006 0.000 0.238 340 Q C -0.796 175.210 176.000 0.009 0.000 1.079 340 Q CA -0.703 55.099 55.803 -0.001 0.000 0.866 340 Q CB 1.726 30.448 28.738 -0.026 0.000 1.153 340 Q HN 0.339 nan 8.270 nan 0.000 0.530 341 V N 3.350 123.269 119.914 0.008 0.000 2.493 341 V HA -0.044 4.072 4.120 -0.006 0.000 0.292 341 V C 1.021 177.182 176.094 0.112 0.000 1.016 341 V CA 0.499 62.820 62.300 0.035 0.000 1.097 341 V CB 0.223 32.029 31.823 -0.028 0.000 0.947 341 V HN 0.712 nan 8.190 nan 0.000 0.479 342 R N 3.718 124.292 120.500 0.123 0.000 1.921 342 R HA 0.295 4.632 4.340 -0.006 0.000 0.190 342 R C 1.200 177.570 176.300 0.117 0.000 1.595 342 R CA 0.407 56.603 56.100 0.160 0.000 1.236 342 R CB -0.280 30.077 30.300 0.095 0.000 1.010 342 R HN 0.485 nan 8.270 nan 0.000 0.482 343 L N -0.197 121.065 121.223 0.065 0.000 2.500 343 L HA 0.221 4.557 4.340 -0.006 0.000 0.219 343 L C 0.855 177.747 176.870 0.036 0.000 1.057 343 L CA 0.731 55.577 54.840 0.010 0.000 0.854 343 L CB -0.729 41.318 42.059 -0.019 0.000 1.078 343 L HN 0.300 nan 8.230 nan 0.000 0.480 344 H N -0.392 118.666 119.070 -0.021 0.000 2.524 344 H HA 0.455 5.007 4.556 -0.006 0.000 0.353 344 H C -1.085 174.249 175.328 0.011 0.000 1.136 344 H CA -0.107 55.934 56.048 -0.011 0.000 1.193 344 H CB 2.467 32.228 29.762 -0.000 0.000 1.558 344 H HN -0.048 nan 8.280 nan 0.000 0.515 345 S N 3.260 118.630 115.700 -0.550 0.000 2.532 345 S HA 0.248 4.714 4.470 -0.006 0.000 0.299 345 S C 0.528 174.854 174.600 -0.456 0.000 1.105 345 S CA -0.811 57.200 58.200 -0.315 0.000 1.018 345 S CB 1.177 64.335 63.200 -0.069 0.000 1.021 345 S HN 0.776 nan 8.310 nan 0.000 0.483 346 K N 3.041 123.354 120.400 -0.146 0.000 2.515 346 K HA 0.041 4.358 4.320 -0.006 0.000 0.196 346 K C 0.608 177.225 176.600 0.028 0.000 1.038 346 K CA 0.735 57.022 56.287 0.000 0.000 0.967 346 K CB -0.125 32.410 32.500 0.058 0.000 0.780 346 K HN 0.434 nan 8.250 nan 0.000 0.483 347 L N 0.047 121.216 121.223 -0.090 0.000 2.556 347 L HA 0.164 4.501 4.340 -0.006 0.000 0.226 347 L C 0.620 177.375 176.870 -0.191 0.000 1.089 347 L CA 0.190 54.914 54.840 -0.193 0.000 0.864 347 L CB -0.013 41.617 42.059 -0.715 0.000 1.067 347 L HN -0.083 nan 8.230 nan 0.000 0.477 348 A N 1.895 124.614 122.820 -0.169 0.000 2.491 348 A HA 0.410 4.727 4.320 -0.006 0.000 0.261 348 A C -2.162 175.099 177.584 -0.540 0.000 1.101 348 A CA -0.932 50.968 52.037 -0.228 0.000 0.772 348 A CB -0.750 18.175 19.000 -0.125 0.000 1.043 348 A HN -0.016 nan 8.150 nan 0.000 0.501 349 P HA 0.276 nan 4.420 nan 0.000 0.268 349 P C -0.682 176.240 177.300 -0.630 0.000 1.205 349 P CA 0.033 62.305 63.100 -1.381 0.000 0.771 349 P CB 0.670 31.928 31.700 -0.736 0.000 0.858 350 K N 1.193 121.325 120.400 -0.446 0.000 2.427 350 K HA 0.723 5.039 4.320 -0.006 0.000 0.252 350 K C -0.551 176.059 176.600 0.017 0.000 0.931 350 K CA -0.118 56.119 56.287 -0.082 0.000 0.793 350 K CB 1.816 34.345 32.500 0.049 0.000 1.211 350 K HN 0.809 nan 8.250 nan 0.000 0.426 351 G N 0.405 109.211 108.800 0.009 0.000 2.906 351 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.686 351 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.686 351 G C 0.303 175.203 174.900 -0.000 0.000 1.170 351 G CA -0.569 44.545 45.100 0.022 0.000 0.775 351 G HN 0.319 nan 8.290 nan 0.000 0.630 352 V N 1.973 121.884 119.914 -0.005 0.000 2.324 352 V HA -0.165 3.951 4.120 -0.006 0.000 0.250 352 V C 3.406 179.492 176.094 -0.014 0.000 1.060 352 V CA 3.418 65.708 62.300 -0.017 0.000 1.042 352 V CB -1.427 30.385 31.823 -0.017 0.000 0.650 352 V HN 1.868 nan 8.190 nan 0.000 0.450 353 A N -0.541 122.277 122.820 -0.003 0.000 1.859 353 A HA -0.312 4.004 4.320 -0.006 0.000 0.217 353 A C 2.357 179.937 177.584 -0.008 0.000 1.198 353 A CA 2.558 54.593 52.037 -0.003 0.000 0.629 353 A CB -1.341 17.663 19.000 0.007 0.000 0.830 353 A HN 0.606 nan 8.150 nan 0.000 0.446 354 C N -1.410 117.897 119.300 0.012 0.000 2.419 354 C HA -0.105 4.352 4.460 -0.006 0.000 0.281 354 C C 2.517 177.496 174.990 -0.019 0.000 1.336 354 C CA 0.692 59.723 59.018 0.022 0.000 1.770 354 C CB -1.630 26.180 27.740 0.116 0.000 1.929 354 C HN 0.714 nan 8.230 nan 0.000 0.509 355 C N 0.169 119.447 119.300 -0.037 0.000 2.613 355 C HA 0.070 4.527 4.460 -0.006 0.000 0.273 355 C C 2.175 177.141 174.990 -0.041 0.000 1.304 355 C CA 0.227 59.214 59.018 -0.050 0.000 1.702 355 C CB -1.563 26.140 27.740 -0.061 0.000 1.792 355 C HN 0.570 nan 8.230 nan 0.000 0.588 356 E N 1.017 121.195 120.200 -0.037 0.000 2.299 356 E HA 0.045 4.391 4.350 -0.006 0.000 0.193 356 E C 2.230 178.805 176.600 -0.042 0.000 0.998 356 E CA 0.801 57.178 56.400 -0.039 0.000 0.851 356 E CB 0.076 29.755 29.700 -0.034 0.000 0.795 356 E HN 0.474 nan 8.360 nan 0.000 0.492 357 R N -0.514 119.963 120.500 -0.039 0.000 2.476 357 R HA 0.234 4.570 4.340 -0.006 0.000 0.276 357 R C -0.108 176.238 176.300 0.076 0.000 0.941 357 R CA -0.015 56.075 56.100 -0.017 0.000 1.088 357 R CB 0.614 30.854 30.300 -0.100 0.000 1.216 357 R HN -0.099 nan 8.270 nan 0.000 0.533 358 N N 1.133 119.859 118.700 0.043 0.000 2.685 358 N HA 0.137 4.873 4.740 -0.006 0.000 0.252 358 N C -1.511 173.992 175.510 -0.010 0.000 1.261 358 N CA -0.107 52.986 53.050 0.072 0.000 0.768 358 N CB 0.965 39.523 38.487 0.117 0.000 1.304 358 N HN 0.019 nan 8.380 nan 0.000 0.536 359 M N 3.761 123.351 119.600 -0.017 0.000 2.055 359 M HA 0.339 4.816 4.480 -0.006 0.000 0.347 359 M C -0.783 175.487 176.300 -0.051 0.000 1.123 359 M CA -0.805 54.469 55.300 -0.045 0.000 1.035 359 M CB 0.725 33.298 32.600 -0.045 0.000 1.484 359 M HN 0.355 nan 8.290 nan 0.000 0.428 360 L N 7.385 128.569 121.223 -0.065 0.000 2.456 360 L HA 0.249 4.585 4.340 -0.006 0.000 0.277 360 L C 0.970 177.771 176.870 -0.116 0.000 1.124 360 L CA 0.511 55.316 54.840 -0.059 0.000 0.880 360 L CB -0.157 41.879 42.059 -0.039 0.000 1.192 360 L HN 0.814 nan 8.230 nan 0.000 0.463 361 R N 2.924 123.314 120.500 -0.183 0.000 2.688 361 R HA 0.071 4.407 4.340 -0.006 0.000 0.236 361 R C -0.802 175.132 176.300 -0.611 0.000 0.981 361 R CA -0.117 55.724 56.100 -0.433 0.000 1.139 361 R CB 0.407 30.351 30.300 -0.593 0.000 1.677 361 R HN 0.482 nan 8.270 nan 0.000 0.554 362 Y N 1.799 122.093 120.300 -0.010 0.000 2.705 362 Y HA 0.429 4.976 4.550 -0.006 0.000 0.355 362 Y C -0.368 175.516 175.900 -0.027 0.000 1.039 362 Y CA -0.980 57.121 58.100 0.002 0.000 1.233 362 Y CB 1.945 40.439 38.460 0.056 0.000 1.103 362 Y HN -0.256 nan 8.280 nan 0.000 0.624 363 V N 4.825 124.778 119.914 0.064 0.000 2.368 363 V HA 0.297 4.413 4.120 -0.006 0.000 0.266 363 V C 0.044 176.091 176.094 -0.078 0.000 1.045 363 V CA -0.367 61.899 62.300 -0.056 0.000 0.899 363 V CB 0.391 32.193 31.823 -0.035 0.000 1.006 363 V HN 0.454 nan 8.190 nan 0.000 0.470 364 I N 4.190 124.650 120.570 -0.183 0.000 2.441 364 I HA 0.695 4.862 4.170 -0.006 0.000 0.295 364 I C 0.406 176.250 176.117 -0.456 0.000 0.994 364 I CA -0.090 61.039 61.300 -0.285 0.000 1.144 364 I CB 1.896 39.711 38.000 -0.308 0.000 1.314 364 I HN 0.646 nan 8.210 nan 0.000 0.445 365 A N 6.267 128.806 122.820 -0.469 0.000 2.288 365 A HA 0.757 5.074 4.320 -0.006 0.000 0.320 365 A C -1.501 175.777 177.584 -0.510 0.000 1.217 365 A CA -0.296 51.487 52.037 -0.423 0.000 0.840 365 A CB 0.236 19.031 19.000 -0.342 0.000 1.179 365 A HN 0.561 nan 8.150 nan 0.000 0.504 366 Y N 1.462 121.673 120.300 -0.148 0.000 2.364 366 Y HA 0.477 5.023 4.550 -0.007 0.000 0.340 366 Y C 0.111 175.924 175.900 -0.146 0.000 0.975 366 Y CA -0.902 57.119 58.100 -0.131 0.000 1.089 366 Y CB 1.820 40.186 38.460 -0.156 0.000 1.192 366 Y HN 0.863 nan 8.280 nan 0.000 0.454 367 D N -0.032 120.367 120.400 -0.000 0.000 2.449 367 D HA 0.407 5.044 4.640 -0.006 0.000 0.250 367 D C 0.767 176.973 176.300 -0.156 0.000 1.050 367 D CA -0.913 53.061 54.000 -0.044 0.000 1.024 367 D CB 0.975 41.773 40.800 -0.002 0.000 1.218 367 D HN 0.376 nan 8.370 nan 0.000 0.566 368 R N -0.619 119.794 120.500 -0.145 0.000 2.119 368 R HA -0.108 4.228 4.340 -0.006 0.000 0.246 368 R C 0.833 176.827 176.300 -0.511 0.000 1.146 368 R CA 1.226 57.169 56.100 -0.261 0.000 0.962 368 R CB -0.167 30.055 30.300 -0.131 0.000 0.863 368 R HN 0.390 nan 8.270 nan 0.000 0.442 369 K N 0.077 120.270 120.400 -0.345 0.000 2.577 369 K HA 0.037 4.354 4.320 -0.006 0.000 0.210 369 K C -0.634 175.842 176.600 -0.207 0.000 1.048 369 K CA -0.066 56.044 56.287 -0.296 0.000 1.188 369 K CB 0.216 32.656 32.500 -0.099 0.000 0.910 369 K HN 0.318 nan 8.250 nan 0.000 0.483 370 Y N -0.909 119.346 120.300 -0.074 0.000 3.929 370 Y HA -0.271 4.274 4.550 -0.008 0.000 0.225 370 Y C 0.955 176.829 175.900 -0.044 0.000 1.200 370 Y CA 0.207 58.232 58.100 -0.125 0.000 1.791 370 Y CB -2.176 36.223 38.460 -0.102 0.000 1.561 370 Y HN 0.270 nan 8.280 nan 0.000 0.657 371 G N -0.440 108.381 108.800 0.035 0.000 2.539 371 G HA2 0.407 4.364 3.960 -0.006 0.000 0.258 371 G HA3 0.407 4.364 3.960 -0.006 0.000 0.258 371 G C -0.742 174.293 174.900 0.225 0.000 1.202 371 G CA 0.253 45.412 45.100 0.097 0.000 0.851 371 G HN 0.541 nan 8.290 nan 0.000 0.556 372 C N 1.784 121.351 119.300 0.444 0.000 2.522 372 C HA 0.718 5.175 4.460 -0.006 0.000 0.344 372 C C -0.264 174.680 174.990 -0.076 0.000 1.104 372 C CA -0.910 58.154 59.018 0.077 0.000 1.317 372 C CB -0.289 27.525 27.740 0.123 0.000 1.896 372 C HN 0.792 nan 8.230 nan 0.000 0.443 373 R N 3.240 123.630 120.500 -0.183 0.000 2.628 373 R HA 0.370 4.707 4.340 -0.006 0.000 0.288 373 R C -1.418 174.815 176.300 -0.111 0.000 0.980 373 R CA -0.654 55.363 56.100 -0.139 0.000 0.891 373 R CB 1.968 32.227 30.300 -0.067 0.000 1.188 373 R HN 0.752 nan 8.270 nan 0.000 0.450 374 D N 2.323 122.712 120.400 -0.020 0.000 2.336 374 D HA 0.050 4.686 4.640 -0.006 0.000 0.249 374 D C -0.134 176.190 176.300 0.039 0.000 1.213 374 D CA 0.136 54.172 54.000 0.060 0.000 0.870 374 D CB 1.455 42.379 40.800 0.206 0.000 1.076 374 D HN 0.222 nan 8.370 nan 0.000 0.483 375 V N 3.774 123.710 119.914 0.036 0.000 3.276 375 V HA -0.014 4.102 4.120 -0.006 0.000 0.319 375 V C 1.619 177.771 176.094 0.096 0.000 1.427 375 V CA 0.340 62.709 62.300 0.115 0.000 1.102 375 V CB -0.043 31.887 31.823 0.178 0.000 1.020 375 V HN 0.703 nan 8.190 nan 0.000 0.456 376 T N 0.618 115.182 114.554 0.016 0.000 2.685 376 T HA -0.255 4.092 4.350 -0.006 0.000 0.268 376 T C 2.106 176.787 174.700 -0.032 0.000 1.034 376 T CA 1.671 63.798 62.100 0.044 0.000 1.149 376 T CB -0.315 68.529 68.868 -0.040 0.000 0.860 376 T HN 0.278 nan 8.240 nan 0.000 0.449 377 R N 1.329 121.646 120.500 -0.304 0.000 2.133 377 R HA -0.076 4.261 4.340 -0.006 0.000 0.247 377 R C 2.370 178.581 176.300 -0.148 0.000 1.151 377 R CA 1.527 57.405 56.100 -0.370 0.000 0.971 377 R CB -0.668 29.109 30.300 -0.871 0.000 0.866 377 R HN 0.454 nan 8.270 nan 0.000 0.447 378 R N -1.224 119.272 120.500 -0.006 0.000 2.092 378 R HA -0.134 4.203 4.340 -0.006 0.000 0.231 378 R C 1.391 177.541 176.300 -0.251 0.000 1.119 378 R CA 1.568 57.682 56.100 0.023 0.000 0.970 378 R CB -0.072 30.181 30.300 -0.078 0.000 0.864 378 R HN 0.285 nan 8.270 nan 0.000 0.440 379 Y N -1.034 119.327 120.300 0.101 0.000 2.481 379 Y HA 0.363 4.909 4.550 -0.007 0.000 0.258 379 Y C 0.512 176.400 175.900 -0.020 0.000 1.103 379 Y CA -0.033 58.101 58.100 0.057 0.000 1.287 379 Y CB 0.662 39.202 38.460 0.135 0.000 1.108 379 Y HN 0.025 nan 8.280 nan 0.000 0.529 380 A N 0.977 123.840 122.820 0.072 0.000 2.260 380 A HA 0.173 4.490 4.320 -0.006 0.000 0.312 380 A C 1.148 178.691 177.584 -0.068 0.000 1.321 380 A CA -0.500 51.542 52.037 0.010 0.000 0.928 380 A CB 0.680 19.680 19.000 0.001 0.000 1.158 380 A HN 0.381 nan 8.150 nan 0.000 0.542 381 Q N 1.906 121.640 119.800 -0.109 0.000 2.124 381 Q HA -0.133 4.203 4.340 -0.006 0.000 0.202 381 Q C -0.264 175.431 176.000 -0.508 0.000 0.977 381 Q CA 1.577 57.182 55.803 -0.331 0.000 0.850 381 Q CB 0.047 28.568 28.738 -0.361 0.000 0.901 381 Q HN 0.883 nan 8.270 nan 0.000 0.429 382 W N -0.082 121.215 121.300 -0.005 0.000 1.948 382 W HA 0.264 4.920 4.660 -0.006 0.000 0.335 382 W C 1.143 177.642 176.519 -0.033 0.000 0.753 382 W CA -0.749 56.595 57.345 -0.001 0.000 2.601 382 W CB 0.313 29.775 29.460 0.003 0.000 2.143 382 W HN 0.106 nan 8.180 nan 0.000 0.636 383 M N 1.092 120.734 119.600 0.070 0.000 2.073 383 M HA -0.269 4.207 4.480 -0.006 0.000 0.258 383 M C 1.456 177.736 176.300 -0.032 0.000 1.070 383 M CA 1.812 57.106 55.300 -0.009 0.000 1.103 383 M CB -0.594 31.965 32.600 -0.068 0.000 1.321 383 M HN 0.237 nan 8.290 nan 0.000 0.405 384 N N -0.313 118.380 118.700 -0.011 0.000 2.409 384 N HA -0.058 4.679 4.740 -0.006 0.000 0.179 384 N C 1.725 177.080 175.510 -0.257 0.000 1.032 384 N CA 1.604 54.539 53.050 -0.191 0.000 0.898 384 N CB -0.082 38.289 38.487 -0.194 0.000 0.971 384 N HN 0.461 nan 8.380 nan 0.000 0.441 385 S N 0.070 115.805 115.700 0.059 0.000 2.517 385 S HA 0.205 4.671 4.470 -0.006 0.000 0.228 385 S C 1.776 176.388 174.600 0.020 0.000 1.060 385 S CA 0.046 58.312 58.200 0.111 0.000 0.937 385 S CB 0.361 63.740 63.200 0.298 0.000 0.840 385 S HN 0.020 nan 8.310 nan 0.000 0.546 386 K N 1.036 121.468 120.400 0.053 0.000 2.017 386 K HA 0.221 4.538 4.320 -0.006 0.000 0.207 386 K C 2.191 178.764 176.600 -0.044 0.000 1.035 386 K CA 1.072 57.352 56.287 -0.012 0.000 0.947 386 K CB -0.732 31.774 32.500 0.011 0.000 0.749 386 K HN 0.139 nan 8.250 nan 0.000 0.443 387 V N 1.876 121.773 119.914 -0.029 0.000 2.282 387 V HA -0.296 3.820 4.120 -0.006 0.000 0.249 387 V C 2.370 178.384 176.094 -0.134 0.000 1.057 387 V CA 1.902 64.148 62.300 -0.091 0.000 1.032 387 V CB -0.535 31.235 31.823 -0.088 0.000 0.645 387 V HN 0.273 nan 8.190 nan 0.000 0.447 388 R N 0.323 120.746 120.500 -0.128 0.000 2.119 388 R HA -0.218 4.119 4.340 -0.006 0.000 0.246 388 R C 2.287 178.517 176.300 -0.116 0.000 1.146 388 R CA 1.883 57.897 56.100 -0.143 0.000 0.962 388 R CB -0.436 29.756 30.300 -0.180 0.000 0.863 388 R HN 0.510 nan 8.270 nan 0.000 0.442 389 K N -0.704 119.627 120.400 -0.114 0.000 2.152 389 K HA -0.113 4.204 4.320 -0.006 0.000 0.206 389 K C 1.455 177.971 176.600 -0.140 0.000 1.048 389 K CA 1.246 57.468 56.287 -0.108 0.000 0.933 389 K CB 0.064 32.499 32.500 -0.108 0.000 0.721 389 K HN 0.007 nan 8.250 nan 0.000 0.447 390 R N 0.682 121.085 120.500 -0.163 0.000 2.334 390 R HA 0.158 4.495 4.340 -0.006 0.000 0.220 390 R C 0.125 176.351 176.300 -0.124 0.000 0.917 390 R CA 0.188 56.151 56.100 -0.228 0.000 1.073 390 R CB 0.054 30.235 30.300 -0.199 0.000 1.056 390 R HN 0.106 nan 8.270 nan 0.000 0.506 391 R N -0.174 120.312 120.500 -0.024 0.000 2.668 391 R HA 0.256 4.592 4.340 -0.006 0.000 0.279 391 R C 1.021 177.515 176.300 0.323 0.000 0.976 391 R CA -0.693 55.457 56.100 0.083 0.000 0.978 391 R CB 1.150 31.362 30.300 -0.147 0.000 1.133 391 R HN -0.121 nan 8.270 nan 0.000 0.484 392 I N 1.241 122.035 120.570 0.374 0.000 2.850 392 I HA -0.165 4.001 4.170 -0.006 0.000 0.266 392 I C 1.286 177.462 176.117 0.098 0.000 1.257 392 I CA 1.740 63.087 61.300 0.078 0.000 1.465 392 I CB 0.106 38.114 38.000 0.013 0.000 1.091 392 I HN 0.628 nan 8.210 nan 0.000 0.467 393 T N 0.744 115.354 114.554 0.093 0.000 3.113 393 T HA -0.063 4.283 4.350 -0.006 0.000 0.256 393 T C 1.621 176.347 174.700 0.043 0.000 1.131 393 T CA 0.806 62.940 62.100 0.057 0.000 1.074 393 T CB -0.191 68.656 68.868 -0.036 0.000 0.944 393 T HN 0.549 nan 8.240 nan 0.000 0.516 394 K N 1.966 122.398 120.400 0.054 0.000 2.442 394 K HA -0.079 4.237 4.320 -0.006 0.000 0.199 394 K C 0.427 177.046 176.600 0.031 0.000 1.044 394 K CA 1.059 57.362 56.287 0.026 0.000 0.941 394 K CB -0.070 32.458 32.500 0.047 0.000 0.759 394 K HN 0.380 nan 8.250 nan 0.000 0.472 395 D N -1.089 119.349 120.400 0.064 0.000 2.523 395 D HA 0.062 4.699 4.640 -0.006 0.000 0.236 395 D C -0.119 176.244 176.300 0.106 0.000 1.094 395 D CA -0.868 53.175 54.000 0.072 0.000 0.942 395 D CB 1.079 41.922 40.800 0.072 0.000 1.447 395 D HN -0.122 nan 8.370 nan 0.000 0.479 396 D N -0.273 120.191 120.400 0.106 0.000 2.133 396 D HA -0.183 4.453 4.640 -0.006 0.000 0.195 396 D C 1.522 177.916 176.300 0.157 0.000 0.997 396 D CA 1.049 55.117 54.000 0.113 0.000 0.840 396 D CB -0.306 40.553 40.800 0.098 0.000 0.947 396 D HN 0.394 nan 8.370 nan 0.000 0.452 397 F N 0.596 120.578 119.950 0.054 0.000 2.075 397 F HA -0.052 4.472 4.527 -0.004 0.000 0.297 397 F C 2.268 178.147 175.800 0.133 0.000 1.113 397 F CA 2.229 60.274 58.000 0.075 0.000 1.218 397 F CB -0.589 38.431 39.000 0.032 0.000 0.984 397 F HN 0.014 nan 8.300 nan 0.000 0.472 398 G N -0.771 108.194 108.800 0.275 0.000 2.432 398 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.219 398 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.219 398 G C 1.398 176.445 174.900 0.246 0.000 1.135 398 G CA 0.984 46.217 45.100 0.221 0.000 0.767 398 G HN 0.426 nan 8.290 nan 0.000 0.550 399 E N 0.957 121.256 120.200 0.166 0.000 2.023 399 E HA -0.135 4.211 4.350 -0.006 0.000 0.196 399 E C 2.511 179.200 176.600 0.150 0.000 1.003 399 E CA 1.343 57.838 56.400 0.158 0.000 0.809 399 E CB -0.077 29.683 29.700 0.100 0.000 0.755 399 E HN 0.250 nan 8.360 nan 0.000 0.449 400 K N -0.544 119.891 120.400 0.058 0.000 2.057 400 K HA -0.181 4.136 4.320 -0.006 0.000 0.207 400 K C 2.159 178.743 176.600 -0.027 0.000 1.049 400 K CA 1.308 57.587 56.287 -0.013 0.000 0.931 400 K CB -0.725 31.727 32.500 -0.079 0.000 0.714 400 K HN 0.345 nan 8.250 nan 0.000 0.440 401 W N 1.064 122.221 121.300 -0.237 0.000 2.358 401 W HA -0.229 4.429 4.660 -0.003 0.000 0.303 401 W C 1.999 178.501 176.519 -0.029 0.000 1.208 401 W CA 1.304 58.523 57.345 -0.210 0.000 1.274 401 W CB -0.397 28.904 29.460 -0.264 0.000 1.138 401 W HN 0.024 nan 8.180 nan 0.000 0.515 402 F N 1.193 121.213 119.950 0.117 0.000 2.206 402 F HA -0.042 4.482 4.527 -0.005 0.000 0.298 402 F C 2.430 178.131 175.800 -0.165 0.000 1.090 402 F CA 1.839 59.823 58.000 -0.026 0.000 1.323 402 F CB -0.645 38.465 39.000 0.183 0.000 1.028 402 F HN -0.283 nan 8.300 nan 0.000 0.492 403 R N 0.755 121.218 120.500 -0.062 0.000 2.120 403 R HA -0.106 4.230 4.340 -0.006 0.000 0.234 403 R C 2.173 178.313 176.300 -0.265 0.000 1.123 403 R CA 1.400 57.409 56.100 -0.151 0.000 0.975 403 R CB -0.248 30.027 30.300 -0.042 0.000 0.866 403 R HN 0.206 nan 8.270 nan 0.000 0.446 404 K N -0.689 119.524 120.400 -0.312 0.000 2.057 404 K HA -0.078 4.238 4.320 -0.006 0.000 0.206 404 K C 1.886 178.230 176.600 -0.427 0.000 1.050 404 K CA 1.511 57.592 56.287 -0.342 0.000 0.935 404 K CB -0.034 32.243 32.500 -0.373 0.000 0.715 404 K HN 0.025 nan 8.250 nan 0.000 0.439 405 V N 2.171 121.710 119.914 -0.625 0.000 2.270 405 V HA -0.258 3.858 4.120 -0.006 0.000 0.245 405 V C 2.318 178.132 176.094 -0.466 0.000 1.043 405 V CA 1.426 63.362 62.300 -0.608 0.000 1.014 405 V CB -0.439 30.911 31.823 -0.789 0.000 0.645 405 V HN 0.253 nan 8.190 nan 0.000 0.447 406 I N 0.719 120.950 120.570 -0.565 0.000 2.087 406 I HA -0.302 3.865 4.170 -0.006 0.000 0.240 406 I C 2.601 178.605 176.117 -0.188 0.000 1.054 406 I CA 2.474 63.533 61.300 -0.402 0.000 1.311 406 I CB -1.663 36.063 38.000 -0.456 0.000 1.024 406 I HN 0.368 nan 8.210 nan 0.000 0.402 407 T N 1.381 115.831 114.554 -0.174 0.000 2.699 407 T HA -0.179 4.168 4.350 -0.006 0.000 0.268 407 T C 1.974 176.670 174.700 -0.006 0.000 1.036 407 T CA 1.625 63.691 62.100 -0.055 0.000 1.147 407 T CB -0.409 68.410 68.868 -0.081 0.000 0.862 407 T HN 0.517 nan 8.240 nan 0.000 0.446 408 A N 0.848 123.612 122.820 -0.093 0.000 2.019 408 A HA 0.058 4.374 4.320 -0.006 0.000 0.219 408 A C 1.849 179.433 177.584 -0.001 0.000 1.164 408 A CA 0.981 52.971 52.037 -0.077 0.000 0.644 408 A CB -0.329 18.566 19.000 -0.175 0.000 0.805 408 A HN 0.365 nan 8.150 nan 0.000 0.449 409 L N -1.055 120.153 121.223 -0.025 0.000 2.640 409 L HA 0.149 4.485 4.340 -0.006 0.000 0.230 409 L C 0.726 177.757 176.870 0.268 0.000 1.123 409 L CA 0.642 55.463 54.840 -0.032 0.000 0.900 409 L CB -0.991 41.102 42.059 0.057 0.000 1.146 409 L HN 0.536 nan 8.230 nan 0.000 0.484 410 H N 0.156 119.362 119.070 0.226 0.000 2.746 410 H HA 0.164 4.715 4.556 -0.008 0.000 0.269 410 H C -0.195 175.362 175.328 0.381 0.000 1.248 410 H CA -0.299 55.888 56.048 0.232 0.000 1.258 410 H CB 0.395 30.206 29.762 0.081 0.000 1.441 410 H HN 0.114 nan 8.280 nan 0.000 0.508 411 H N 4.729 123.797 119.070 -0.003 0.000 2.655 411 H HA 0.160 4.714 4.556 -0.003 0.000 0.309 411 H C 0.251 175.532 175.328 -0.078 0.000 1.180 411 H CA -0.180 55.872 56.048 0.007 0.000 1.087 411 H CB -0.068 29.791 29.762 0.162 0.000 1.494 411 H HN 0.619 nan 8.280 nan 0.000 0.515 412 R N -1.785 118.601 120.500 -0.189 0.000 2.734 412 R HA 0.555 4.891 4.340 -0.006 0.000 0.271 412 R C -1.146 175.058 176.300 -0.160 0.000 1.021 412 R CA -1.194 54.816 56.100 -0.151 0.000 0.893 412 R CB 1.351 31.581 30.300 -0.118 0.000 1.244 412 R HN -0.209 nan 8.270 nan 0.000 0.464 413 K N 1.018 121.383 120.400 -0.058 0.000 2.168 413 K HA 0.206 4.522 4.320 -0.006 0.000 0.258 413 K C -0.226 176.387 176.600 0.021 0.000 1.010 413 K CA -0.570 55.711 56.287 -0.010 0.000 0.929 413 K CB 0.680 33.175 32.500 -0.008 0.000 0.998 413 K HN 0.565 nan 8.250 nan 0.000 0.479 414 R N 0.645 121.177 120.500 0.053 0.000 2.590 414 R HA 0.094 4.430 4.340 -0.006 0.000 0.274 414 R C -0.394 175.911 176.300 0.009 0.000 1.061 414 R CA 0.194 56.329 56.100 0.058 0.000 1.081 414 R CB 0.237 30.566 30.300 0.047 0.000 0.984 414 R HN 0.828 nan 8.270 nan 0.000 0.448 415 T N 0.325 114.876 114.554 -0.006 0.000 2.927 415 T HA 0.253 4.599 4.350 -0.006 0.000 0.286 415 T C 0.781 175.435 174.700 -0.077 0.000 1.040 415 T CA -1.058 61.014 62.100 -0.047 0.000 1.010 415 T CB 1.490 70.316 68.868 -0.071 0.000 1.177 415 T HN 0.467 nan 8.240 nan 0.000 0.546 416 K N 0.030 120.371 120.400 -0.098 0.000 2.147 416 K HA 0.070 4.386 4.320 -0.006 0.000 0.205 416 K C 2.014 178.523 176.600 -0.153 0.000 1.049 416 K CA 0.947 57.147 56.287 -0.146 0.000 0.936 416 K CB -0.677 31.760 32.500 -0.104 0.000 0.722 416 K HN 0.682 nan 8.250 nan 0.000 0.446 417 I N 1.330 121.805 120.570 -0.158 0.000 2.163 417 I HA -0.326 3.841 4.170 -0.006 0.000 0.243 417 I C 1.675 177.727 176.117 -0.108 0.000 1.085 417 I CA 1.383 62.502 61.300 -0.302 0.000 1.347 417 I CB -0.421 37.118 38.000 -0.769 0.000 1.044 417 I HN 0.122 nan 8.210 nan 0.000 0.408 418 D N 1.094 121.460 120.400 -0.056 0.000 2.149 418 D HA -0.224 4.412 4.640 -0.006 0.000 0.194 418 D C 1.726 178.024 176.300 -0.004 0.000 1.001 418 D CA 1.513 55.518 54.000 0.009 0.000 0.849 418 D CB -0.545 40.268 40.800 0.022 0.000 0.939 418 D HN 0.360 nan 8.370 nan 0.000 0.449 419 D N -0.266 120.092 120.400 -0.070 0.000 2.123 419 D HA -0.160 4.476 4.640 -0.006 0.000 0.196 419 D C 2.192 178.451 176.300 -0.068 0.000 0.992 419 D CA 0.842 54.772 54.000 -0.116 0.000 0.833 419 D CB -0.546 40.109 40.800 -0.242 0.000 0.954 419 D HN 0.421 nan 8.370 nan 0.000 0.455 420 Y N 1.059 121.377 120.300 0.030 0.000 2.145 420 Y HA -0.144 4.404 4.550 -0.004 0.000 0.286 420 Y C 2.631 178.594 175.900 0.105 0.000 1.145 420 Y CA 1.142 59.306 58.100 0.105 0.000 1.148 420 Y CB -0.017 38.579 38.460 0.227 0.000 0.981 420 Y HN -0.016 nan 8.280 nan 0.000 0.507 421 E N 0.261 120.595 120.200 0.222 0.000 2.106 421 E HA -0.218 4.128 4.350 -0.006 0.000 0.192 421 E C 1.321 177.745 176.600 -0.294 0.000 0.984 421 E CA 1.397 57.786 56.400 -0.017 0.000 0.806 421 E CB 0.006 29.704 29.700 -0.003 0.000 0.750 421 E HN 0.427 nan 8.360 nan 0.000 0.458 422 D N 0.358 120.720 120.400 -0.063 0.000 2.144 422 D HA -0.148 4.489 4.640 -0.006 0.000 0.200 422 D C 1.915 178.315 176.300 0.166 0.000 0.978 422 D CA 0.865 54.908 54.000 0.071 0.000 0.833 422 D CB -0.186 40.673 40.800 0.098 0.000 0.961 422 D HN 0.265 nan 8.370 nan 0.000 0.470 423 Q N -0.682 119.208 119.800 0.151 0.000 2.084 423 Q HA -0.190 4.146 4.340 -0.006 0.000 0.202 423 Q C 2.028 178.196 176.000 0.281 0.000 0.978 423 Q CA 1.131 57.063 55.803 0.215 0.000 0.844 423 Q CB -0.232 28.617 28.738 0.186 0.000 0.898 423 Q HN 0.443 nan 8.270 nan 0.000 0.426 424 Y N 0.151 120.517 120.300 0.111 0.000 2.128 424 Y HA -0.275 4.270 4.550 -0.007 0.000 0.284 424 Y C 1.710 177.745 175.900 0.225 0.000 1.154 424 Y CA 1.707 59.871 58.100 0.106 0.000 1.149 424 Y CB -0.284 38.187 38.460 0.019 0.000 0.976 424 Y HN 0.073 nan 8.280 nan 0.000 0.505 425 F N -1.457 118.566 119.950 0.122 0.000 2.171 425 F HA -0.249 4.274 4.527 -0.007 0.000 0.300 425 F C 2.231 178.041 175.800 0.016 0.000 1.090 425 F CA 0.737 58.742 58.000 0.009 0.000 1.293 425 F CB -0.539 38.539 39.000 0.131 0.000 1.013 425 F HN 0.190 nan 8.300 nan 0.000 0.486 426 F N 1.472 121.523 119.950 0.169 0.000 2.171 426 F HA -0.212 4.312 4.527 -0.004 0.000 0.300 426 F C 2.361 178.177 175.800 0.026 0.000 1.090 426 F CA 1.607 59.659 58.000 0.088 0.000 1.293 426 F CB -0.541 38.503 39.000 0.073 0.000 1.013 426 F HN -0.067 nan 8.300 nan 0.000 0.486 427 Q N -0.325 119.466 119.800 -0.014 0.000 2.083 427 Q HA -0.133 4.204 4.340 -0.006 0.000 0.198 427 Q C 2.319 178.193 176.000 -0.210 0.000 0.969 427 Q CA 0.913 56.636 55.803 -0.133 0.000 0.838 427 Q CB -0.180 28.557 28.738 -0.001 0.000 0.900 427 Q HN 0.230 nan 8.270 nan 0.000 0.436 428 R N 0.914 121.267 120.500 -0.245 0.000 2.105 428 R HA -0.146 4.190 4.340 -0.006 0.000 0.239 428 R C 1.512 177.705 176.300 -0.178 0.000 1.135 428 R CA 1.391 57.339 56.100 -0.253 0.000 0.967 428 R CB -0.521 29.582 30.300 -0.328 0.000 0.861 428 R HN 0.330 nan 8.270 nan 0.000 0.442 429 D N 0.405 120.707 120.400 -0.163 0.000 2.117 429 D HA -0.107 4.530 4.640 -0.006 0.000 0.198 429 D C 1.747 177.940 176.300 -0.177 0.000 0.982 429 D CA 0.963 54.891 54.000 -0.121 0.000 0.828 429 D CB 0.007 40.740 40.800 -0.111 0.000 0.967 429 D HN 0.304 nan 8.370 nan 0.000 0.464 430 E N -0.462 119.536 120.200 -0.336 0.000 2.153 430 E HA -0.107 4.239 4.350 -0.006 0.000 0.194 430 E C 1.576 178.093 176.600 -0.138 0.000 0.988 430 E CA 1.160 57.377 56.400 -0.305 0.000 0.811 430 E CB 0.104 29.573 29.700 -0.385 0.000 0.746 430 E HN 0.269 nan 8.360 nan 0.000 0.466 431 S N -0.822 114.804 115.700 -0.123 0.000 2.539 431 S HA 0.077 4.544 4.470 -0.006 0.000 0.221 431 S C 1.553 176.103 174.600 -0.084 0.000 0.987 431 S CA -0.230 57.920 58.200 -0.084 0.000 0.929 431 S CB 0.493 63.638 63.200 -0.091 0.000 0.832 431 S HN 0.155 nan 8.310 nan 0.000 0.492 432 E N 1.892 122.042 120.200 -0.083 0.000 2.085 432 E HA 0.111 4.457 4.350 -0.006 0.000 0.194 432 E C 1.266 177.895 176.600 0.049 0.000 0.994 432 E CA 0.917 57.251 56.400 -0.111 0.000 0.801 432 E CB -0.631 29.049 29.700 -0.034 0.000 0.743 432 E HN 0.716 nan 8.360 nan 0.000 0.453 433 G N 0.063 108.967 108.800 0.173 0.000 2.692 433 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.248 433 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.248 433 G C -0.211 174.850 174.900 0.268 0.000 1.340 433 G CA -0.173 45.056 45.100 0.215 0.000 0.896 433 G HN 0.285 nan 8.290 nan 0.000 0.570 434 I N 3.009 123.548 120.570 -0.052 0.000 2.710 434 I HA 0.276 4.443 4.170 -0.006 0.000 0.286 434 I C -1.312 174.838 176.117 0.054 0.000 1.181 434 I CA -0.759 60.397 61.300 -0.241 0.000 1.430 434 I CB 0.751 38.500 38.000 -0.418 0.000 1.367 434 I HN 0.379 nan 8.210 nan 0.000 0.577 435 P HA 0.169 nan 4.420 nan 0.000 0.276 435 P C -0.395 176.790 177.300 -0.193 0.000 1.244 435 P CA -0.327 62.681 63.100 -0.154 0.000 0.801 435 P CB 0.594 32.188 31.700 -0.177 0.000 1.006 436 D N -1.179 119.042 120.400 -0.299 0.000 2.347 436 D HA -0.014 4.622 4.640 -0.006 0.000 0.215 436 D C 0.552 176.764 176.300 -0.147 0.000 0.976 436 D CA 1.000 54.898 54.000 -0.169 0.000 0.884 436 D CB -0.054 40.651 40.800 -0.158 0.000 0.915 436 D HN 0.390 nan 8.370 nan 0.000 0.526 437 S N -1.422 114.166 115.700 -0.186 0.000 2.549 437 S HA 0.351 4.817 4.470 -0.006 0.000 0.280 437 S C 0.923 175.458 174.600 -0.108 0.000 1.109 437 S CA -0.838 57.276 58.200 -0.144 0.000 0.905 437 S CB 2.025 65.112 63.200 -0.188 0.000 1.081 437 S HN -0.195 nan 8.310 nan 0.000 0.477 438 V N 2.840 122.709 119.914 -0.074 0.000 2.287 438 V HA -0.272 3.844 4.120 -0.006 0.000 0.248 438 V C 3.010 179.074 176.094 -0.050 0.000 1.053 438 V CA 2.474 64.745 62.300 -0.048 0.000 1.027 438 V CB -1.376 30.429 31.823 -0.030 0.000 0.646 438 V HN 1.005 nan 8.190 nan 0.000 0.447 439 Q N 0.016 119.775 119.800 -0.069 0.000 2.096 439 Q HA -0.281 4.055 4.340 -0.006 0.000 0.204 439 Q C 1.557 177.523 176.000 -0.056 0.000 0.982 439 Q CA 2.128 57.892 55.803 -0.065 0.000 0.850 439 Q CB -0.651 28.036 28.738 -0.084 0.000 0.901 439 Q HN 0.505 nan 8.270 nan 0.000 0.422 440 D N 0.633 120.986 120.400 -0.079 0.000 2.350 440 D HA -0.000 4.636 4.640 -0.006 0.000 0.216 440 D C 1.374 177.699 176.300 0.041 0.000 0.968 440 D CA 0.637 54.603 54.000 -0.056 0.000 0.894 440 D CB 0.162 40.872 40.800 -0.150 0.000 0.909 440 D HN 0.270 nan 8.370 nan 0.000 0.520 441 L N -0.254 120.983 121.223 0.023 0.000 2.640 441 L HA 0.098 4.434 4.340 -0.006 0.000 0.230 441 L C 0.642 177.558 176.870 0.077 0.000 1.123 441 L CA -0.082 54.800 54.840 0.069 0.000 0.900 441 L CB 0.383 42.449 42.059 0.012 0.000 1.146 441 L HN -0.312 nan 8.230 nan 0.000 0.484 442 K N 1.281 121.704 120.400 0.039 0.000 2.378 442 K HA 0.089 4.406 4.320 -0.006 0.000 0.288 442 K C 0.356 176.975 176.600 0.032 0.000 1.057 442 K CA 0.249 56.551 56.287 0.024 0.000 0.971 442 K CB 0.009 32.506 32.500 -0.005 0.000 0.975 442 K HN 0.039 nan 8.250 nan 0.000 0.475 443 N N 1.682 120.405 118.700 0.038 0.000 2.782 443 N HA -0.257 4.479 4.740 -0.006 0.000 0.251 443 N C -0.873 174.647 175.510 0.016 0.000 1.101 443 N CA 0.659 53.720 53.050 0.019 0.000 0.764 443 N CB -2.101 36.378 38.487 -0.013 0.000 1.122 443 N HN 0.789 nan 8.380 nan 0.000 0.561 444 H N 1.502 120.559 119.070 -0.021 0.000 2.897 444 H HA 0.095 4.647 4.556 -0.006 0.000 0.347 444 H C -0.914 174.340 175.328 -0.123 0.000 1.068 444 H CA -0.269 55.750 56.048 -0.049 0.000 1.426 444 H CB 0.962 30.752 29.762 0.047 0.000 1.410 444 H HN -0.011 nan 8.280 nan 0.000 0.597 445 P HA -0.115 nan 4.420 nan 0.000 0.229 445 P C 0.113 177.275 177.300 -0.229 0.000 1.160 445 P CA 1.487 64.340 63.100 -0.412 0.000 0.777 445 P CB 0.324 31.561 31.700 -0.771 0.000 0.814 446 Y N -2.700 117.670 120.300 0.116 0.000 2.526 446 Y HA 0.229 4.775 4.550 -0.007 0.000 0.265 446 Y C 0.909 176.635 175.900 -0.290 0.000 1.092 446 Y CA -0.627 57.343 58.100 -0.216 0.000 1.277 446 Y CB 0.404 38.514 38.460 -0.583 0.000 1.228 446 Y HN -0.202 nan 8.280 nan 0.000 0.507 447 Y N 0.010 120.463 120.300 0.255 0.000 2.562 447 Y HA 0.625 5.172 4.550 -0.005 0.000 0.343 447 Y C -0.523 175.420 175.900 0.072 0.000 1.025 447 Y CA -1.678 56.459 58.100 0.061 0.000 1.082 447 Y CB 2.005 40.377 38.460 -0.146 0.000 1.264 447 Y HN -0.467 nan 8.280 nan 0.000 0.478 448 V N 1.815 121.884 119.914 0.259 0.000 2.760 448 V HA 0.381 4.498 4.120 -0.006 0.000 0.309 448 V C -0.548 175.652 176.094 0.177 0.000 1.077 448 V CA -1.213 61.192 62.300 0.176 0.000 0.910 448 V CB 1.746 33.651 31.823 0.137 0.000 1.008 448 V HN 0.618 nan 8.190 nan 0.000 0.424 449 L N 2.152 123.446 121.223 0.118 0.000 2.456 449 L HA 0.224 4.560 4.340 -0.006 0.000 0.272 449 L C 1.900 178.863 176.870 0.155 0.000 1.189 449 L CA 0.237 55.145 54.840 0.113 0.000 0.846 449 L CB 0.593 42.689 42.059 0.061 0.000 1.111 449 L HN 0.960 nan 8.230 nan 0.000 0.475 450 E N 2.001 122.341 120.200 0.233 0.000 2.108 450 E HA -0.335 4.012 4.350 -0.006 0.000 0.203 450 E C 1.587 178.229 176.600 0.069 0.000 1.022 450 E CA 2.409 58.935 56.400 0.211 0.000 0.823 450 E CB 0.104 29.966 29.700 0.271 0.000 0.744 450 E HN 0.809 nan 8.360 nan 0.000 0.456 451 Q N -0.480 119.357 119.800 0.063 0.000 2.488 451 Q HA -0.060 4.276 4.340 -0.006 0.000 0.211 451 Q C 0.825 176.834 176.000 0.015 0.000 0.967 451 Q CA 1.124 56.945 55.803 0.030 0.000 0.926 451 Q CB 0.307 29.062 28.738 0.029 0.000 0.992 451 Q HN 0.174 nan 8.270 nan 0.000 0.506 452 D N 0.434 120.847 120.400 0.022 0.000 2.369 452 D HA 0.182 4.818 4.640 -0.006 0.000 0.211 452 D C -0.046 176.253 176.300 -0.002 0.000 1.077 452 D CA -0.122 53.886 54.000 0.013 0.000 0.842 452 D CB 0.422 41.238 40.800 0.027 0.000 0.947 452 D HN 0.266 nan 8.370 nan 0.000 0.509 453 I N 2.486 123.043 120.570 -0.021 0.000 2.662 453 I HA -0.093 4.073 4.170 -0.006 0.000 0.285 453 I C 0.936 177.028 176.117 -0.042 0.000 1.161 453 I CA 0.160 61.429 61.300 -0.052 0.000 1.415 453 I CB 0.413 38.343 38.000 -0.117 0.000 1.385 453 I HN -0.382 nan 8.210 nan 0.000 0.552 454 K N 6.181 126.559 120.400 -0.036 0.000 2.319 454 K HA -0.021 4.295 4.320 -0.006 0.000 0.265 454 K C 0.805 177.381 176.600 -0.039 0.000 1.000 454 K CA -0.179 56.087 56.287 -0.034 0.000 0.943 454 K CB 0.543 33.023 32.500 -0.034 0.000 0.950 454 K HN 0.613 nan 8.250 nan 0.000 0.485 455 Q N 0.806 120.584 119.800 -0.037 0.000 2.308 455 Q HA -0.140 4.196 4.340 -0.006 0.000 0.209 455 Q C 0.806 176.784 176.000 -0.038 0.000 0.985 455 Q CA 1.742 57.523 55.803 -0.037 0.000 0.881 455 Q CB 0.094 28.811 28.738 -0.035 0.000 0.917 455 Q HN 0.741 nan 8.270 nan 0.000 0.443 456 T N -2.813 111.718 114.554 -0.039 0.000 3.251 456 T HA 0.271 4.617 4.350 -0.006 0.000 0.259 456 T C 0.013 174.697 174.700 -0.026 0.000 0.998 456 T CA -0.394 61.684 62.100 -0.037 0.000 0.905 456 T CB 0.330 69.167 68.868 -0.052 0.000 1.067 456 T HN 0.074 nan 8.240 nan 0.000 0.569 457 Q N 0.961 120.744 119.800 -0.028 0.000 2.423 457 Q HA 0.751 5.088 4.340 -0.006 0.000 0.278 457 Q C -0.921 175.058 176.000 -0.036 0.000 1.097 457 Q CA -1.201 54.588 55.803 -0.023 0.000 0.809 457 Q CB 2.917 31.636 28.738 -0.032 0.000 1.391 457 Q HN 0.631 nan 8.270 nan 0.000 0.428 458 I N -2.888 117.665 120.570 -0.028 0.000 2.934 458 I HA 0.607 4.774 4.170 -0.006 0.000 0.306 458 I C -0.614 175.468 176.117 -0.057 0.000 1.110 458 I CA -1.396 59.878 61.300 -0.044 0.000 1.019 458 I CB 1.687 39.677 38.000 -0.016 0.000 1.227 458 I HN 0.228 nan 8.210 nan 0.000 0.434 459 V N 3.582 123.443 119.914 -0.087 0.000 2.508 459 V HA 0.141 4.258 4.120 -0.006 0.000 0.281 459 V C 0.616 176.707 176.094 -0.005 0.000 1.041 459 V CA -0.374 61.879 62.300 -0.077 0.000 1.016 459 V CB 0.491 32.252 31.823 -0.104 0.000 0.984 459 V HN 0.664 nan 8.190 nan 0.000 0.478 460 K N 6.883 127.295 120.400 0.021 0.000 2.489 460 K HA 0.124 4.440 4.320 -0.006 0.000 0.278 460 K C -2.177 174.450 176.600 0.045 0.000 1.000 460 K CA -1.059 55.252 56.287 0.041 0.000 1.012 460 K CB 0.146 32.677 32.500 0.052 0.000 0.903 460 K HN 0.461 nan 8.250 nan 0.000 0.485 461 P HA -0.135 nan 4.420 nan 0.000 0.263 461 P C 0.683 178.011 177.300 0.045 0.000 1.175 461 P CA 0.794 63.919 63.100 0.040 0.000 0.761 461 P CB 0.465 32.187 31.700 0.037 0.000 0.794 462 G N 1.128 109.956 108.800 0.046 0.000 2.205 462 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.261 462 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.261 462 G C 0.231 175.166 174.900 0.057 0.000 0.980 462 G CA 0.112 45.241 45.100 0.047 0.000 0.632 462 G HN 0.694 nan 8.290 nan 0.000 0.533 463 C N 0.283 119.626 119.300 0.072 0.000 2.382 463 C HA 0.860 5.317 4.460 -0.006 0.000 0.363 463 C C 0.792 175.860 174.990 0.130 0.000 1.213 463 C CA -0.207 58.868 59.018 0.095 0.000 2.363 463 C CB 1.437 29.244 27.740 0.113 0.000 2.397 463 C HN 0.600 nan 8.230 nan 0.000 0.573 464 K N -0.138 120.337 120.400 0.125 0.000 2.137 464 K HA 0.440 4.757 4.320 -0.006 0.000 0.251 464 K C -0.794 175.776 176.600 -0.050 0.000 1.048 464 K CA -0.710 55.647 56.287 0.117 0.000 0.873 464 K CB 0.650 33.170 32.500 0.033 0.000 1.442 464 K HN 0.621 nan 8.250 nan 0.000 0.467 465 E N 0.053 119.990 120.200 -0.438 0.000 2.438 465 E HA -0.064 4.282 4.350 -0.006 0.000 0.261 465 E C 0.315 176.639 176.600 -0.459 0.000 1.103 465 E CA 0.055 55.934 56.400 -0.868 0.000 0.959 465 E CB 0.146 29.318 29.700 -0.881 0.000 0.958 465 E HN 0.662 nan 8.360 nan 0.000 0.447 466 C N -0.256 118.781 119.300 -0.438 0.000 3.125 466 C HA 0.770 5.226 4.460 -0.006 0.000 0.284 466 C C 0.702 175.478 174.990 -0.357 0.000 1.386 466 C CA 0.126 58.983 59.018 -0.270 0.000 1.763 466 C CB -1.092 26.588 27.740 -0.099 0.000 2.377 466 C HN 0.792 nan 8.230 nan 0.000 0.620 467 G N -0.586 107.844 108.800 -0.616 0.000 2.320 467 G HA2 0.478 4.434 3.960 -0.006 0.000 0.297 467 G HA3 0.478 4.434 3.960 -0.006 0.000 0.297 467 G C -2.067 172.294 174.900 -0.898 0.000 1.344 467 G CA -0.577 44.148 45.100 -0.625 0.000 0.851 467 G HN 0.248 nan 8.290 nan 0.000 0.567 468 Y N -1.242 118.966 120.300 -0.153 0.000 2.634 468 Y HA 0.819 5.365 4.550 -0.006 0.000 0.340 468 Y C -0.001 175.833 175.900 -0.111 0.000 1.058 468 Y CA -1.114 56.911 58.100 -0.124 0.000 1.081 468 Y CB 2.543 40.948 38.460 -0.091 0.000 1.295 468 Y HN 0.500 nan 8.280 nan 0.000 0.487 469 L N 2.245 123.516 121.223 0.080 0.000 2.376 469 L HA 0.452 4.788 4.340 -0.006 0.000 0.275 469 L C -0.890 175.999 176.870 0.032 0.000 0.987 469 L CA -0.894 53.957 54.840 0.017 0.000 0.828 469 L CB 1.749 43.796 42.059 -0.020 0.000 1.249 469 L HN 0.675 nan 8.230 nan 0.000 0.409 470 K N 3.749 124.161 120.400 0.020 0.000 2.349 470 K HA 0.299 4.615 4.320 -0.006 0.000 0.288 470 K C -0.957 175.655 176.600 0.019 0.000 1.058 470 K CA -0.455 55.840 56.287 0.013 0.000 0.953 470 K CB 0.908 33.413 32.500 0.008 0.000 0.997 470 K HN 0.423 nan 8.250 nan 0.000 0.477 471 V N 5.806 125.731 119.914 0.019 0.000 2.408 471 V HA 0.009 4.126 4.120 -0.006 0.000 0.267 471 V C 0.459 176.585 176.094 0.053 0.000 1.047 471 V CA -0.759 61.561 62.300 0.034 0.000 0.937 471 V CB 0.456 32.293 31.823 0.022 0.000 0.999 471 V HN 0.787 nan 8.190 nan 0.000 0.472 472 H N 4.426 123.478 119.070 -0.030 0.000 3.091 472 H HA 0.271 4.823 4.556 -0.006 0.000 0.289 472 H C 1.096 176.409 175.328 -0.025 0.000 0.995 472 H CA 1.311 57.341 56.048 -0.029 0.000 1.461 472 H CB 0.636 30.376 29.762 -0.036 0.000 1.510 472 H HN 0.946 nan 8.280 nan 0.000 0.546 473 G N 4.935 113.564 108.800 -0.284 0.000 2.284 473 G HA2 -0.166 3.791 3.960 -0.006 0.000 0.201 473 G HA3 -0.166 3.791 3.960 -0.006 0.000 0.201 473 G C -0.343 174.499 174.900 -0.096 0.000 0.998 473 G CA -0.311 44.681 45.100 -0.180 0.000 0.651 473 G HN 0.557 nan 8.290 nan 0.000 0.489 474 K N 1.272 121.630 120.400 -0.070 0.000 2.545 474 K HA 0.575 4.891 4.320 -0.006 0.000 0.252 474 K C 0.210 176.781 176.600 -0.048 0.000 0.948 474 K CA -0.621 55.638 56.287 -0.047 0.000 0.827 474 K CB 2.506 34.992 32.500 -0.025 0.000 1.128 474 K HN 0.164 nan 8.250 nan 0.000 0.429 475 V N 1.878 121.762 119.914 -0.049 0.000 2.539 475 V HA -0.022 4.094 4.120 -0.006 0.000 0.300 475 V C 1.572 177.644 176.094 -0.037 0.000 1.019 475 V CA 1.558 63.832 62.300 -0.045 0.000 1.160 475 V CB -0.066 31.733 31.823 -0.041 0.000 0.901 475 V HN 1.073 nan 8.190 nan 0.000 0.481 476 G N 3.570 112.347 108.800 -0.039 0.000 2.186 476 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.266 476 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.266 476 G C 0.418 175.297 174.900 -0.036 0.000 0.982 476 G CA 0.748 45.824 45.100 -0.040 0.000 0.670 476 G HN 0.762 nan 8.290 nan 0.000 0.533 477 K N 0.085 120.468 120.400 -0.028 0.000 2.322 477 K HA 0.562 4.878 4.320 -0.006 0.000 0.283 477 K C -0.523 176.071 176.600 -0.011 0.000 1.042 477 K CA -0.381 55.896 56.287 -0.017 0.000 0.958 477 K CB 0.918 33.411 32.500 -0.011 0.000 0.984 477 K HN 0.052 nan 8.250 nan 0.000 0.473 478 V N 5.880 125.792 119.914 -0.004 0.000 2.808 478 V HA 0.392 4.508 4.120 -0.006 0.000 0.308 478 V C -0.870 175.253 176.094 0.048 0.000 1.099 478 V CA -0.903 61.405 62.300 0.013 0.000 0.920 478 V CB 2.042 33.848 31.823 -0.028 0.000 1.014 478 V HN 0.704 nan 8.190 nan 0.000 0.425 479 L N 4.131 125.397 121.223 0.071 0.000 2.346 479 L HA 0.601 4.938 4.340 -0.006 0.000 0.274 479 L C -0.071 176.858 176.870 0.099 0.000 1.007 479 L CA -0.858 54.027 54.840 0.075 0.000 0.818 479 L CB 2.009 44.093 42.059 0.042 0.000 1.284 479 L HN 0.473 nan 8.230 nan 0.000 0.424 480 K N 2.384 122.833 120.400 0.081 0.000 2.297 480 K HA 0.407 4.724 4.320 -0.006 0.000 0.286 480 K C -0.931 175.572 176.600 -0.161 0.000 1.053 480 K CA -0.438 55.813 56.287 -0.060 0.000 0.940 480 K CB 1.606 34.086 32.500 -0.034 0.000 1.019 480 K HN 0.252 nan 8.250 nan 0.000 0.475 481 V N 4.161 123.849 119.914 -0.377 0.000 2.459 481 V HA 0.311 4.428 4.120 -0.006 0.000 0.295 481 V C -0.820 175.046 176.094 -0.380 0.000 1.029 481 V CA -0.982 61.156 62.300 -0.271 0.000 0.874 481 V CB 0.438 32.078 31.823 -0.305 0.000 0.985 481 V HN 0.557 nan 8.190 nan 0.000 0.438 482 Y N 1.820 122.097 120.300 -0.039 0.000 2.446 482 Y HA 0.714 5.260 4.550 -0.006 0.000 0.338 482 Y C 0.618 176.601 175.900 0.139 0.000 1.055 482 Y CA -0.612 57.499 58.100 0.019 0.000 1.101 482 Y CB 1.810 40.283 38.460 0.022 0.000 1.221 482 Y HN 0.762 nan 8.280 nan 0.000 0.460 483 A N 2.807 125.808 122.820 0.301 0.000 2.401 483 A HA 0.243 4.560 4.320 -0.006 0.000 0.259 483 A C 0.957 178.664 177.584 0.206 0.000 1.103 483 A CA -0.490 51.716 52.037 0.282 0.000 0.789 483 A CB 0.432 19.549 19.000 0.195 0.000 1.035 483 A HN 1.003 nan 8.150 nan 0.000 0.491 484 K N 0.997 121.493 120.400 0.160 0.000 2.211 484 K HA -0.127 4.190 4.320 -0.006 0.000 0.203 484 K C 2.093 178.747 176.600 0.091 0.000 1.050 484 K CA 1.285 57.644 56.287 0.119 0.000 0.945 484 K CB -0.019 32.547 32.500 0.111 0.000 0.732 484 K HN 0.804 nan 8.250 nan 0.000 0.451 485 R N 0.991 121.542 120.500 0.085 0.000 2.241 485 R HA -0.137 4.199 4.340 -0.006 0.000 0.224 485 R C 0.043 176.384 176.300 0.068 0.000 1.101 485 R CA 1.614 57.753 56.100 0.065 0.000 0.995 485 R CB -0.096 30.233 30.300 0.048 0.000 0.870 485 R HN 0.083 nan 8.270 nan 0.000 0.463 486 D N 0.520 120.972 120.400 0.088 0.000 2.349 486 D HA 0.181 4.817 4.640 -0.006 0.000 0.214 486 D C 0.082 176.419 176.300 0.061 0.000 1.063 486 D CA 0.038 54.091 54.000 0.088 0.000 0.847 486 D CB 0.400 41.279 40.800 0.131 0.000 0.933 486 D HN 0.124 nan 8.370 nan 0.000 0.513 487 I N 1.448 122.047 120.570 0.048 0.000 2.336 487 I HA 0.424 4.591 4.170 -0.006 0.000 0.292 487 I C 0.343 176.477 176.117 0.028 0.000 0.991 487 I CA -1.247 60.059 61.300 0.010 0.000 1.227 487 I CB 1.101 39.100 38.000 -0.002 0.000 1.366 487 I HN -0.230 nan 8.210 nan 0.000 0.466 488 A N 5.914 128.751 122.820 0.028 0.000 2.324 488 A HA 0.515 4.832 4.320 -0.006 0.000 0.330 488 A C -0.394 177.227 177.584 0.061 0.000 1.165 488 A CA -0.648 51.424 52.037 0.059 0.000 0.813 488 A CB 0.712 19.758 19.000 0.077 0.000 1.197 488 A HN 0.653 nan 8.150 nan 0.000 0.484 489 D N 1.802 122.256 120.400 0.089 0.000 2.232 489 D HA 0.504 5.141 4.640 -0.006 0.000 0.242 489 D C -0.553 175.834 176.300 0.145 0.000 1.093 489 D CA 0.322 54.370 54.000 0.079 0.000 0.845 489 D CB 1.351 42.184 40.800 0.054 0.000 1.124 489 D HN 0.422 nan 8.370 nan 0.000 0.467 490 L N 1.958 123.234 121.223 0.089 0.000 2.330 490 L HA 0.551 4.888 4.340 -0.006 0.000 0.271 490 L C 0.295 177.150 176.870 -0.026 0.000 1.013 490 L CA -0.807 54.120 54.840 0.145 0.000 0.816 490 L CB 1.705 43.832 42.059 0.114 0.000 1.287 490 L HN 0.034 nan 8.230 nan 0.000 0.435 491 K N 0.234 120.594 120.400 -0.066 0.000 2.482 491 K HA 0.488 4.804 4.320 -0.006 0.000 0.257 491 K C -0.708 175.835 176.600 -0.096 0.000 0.969 491 K CA -0.726 55.302 56.287 -0.431 0.000 0.842 491 K CB 2.421 34.098 32.500 -1.371 0.000 1.359 491 K HN 0.733 nan 8.250 nan 0.000 0.441 492 S N 0.115 115.769 115.700 -0.077 0.000 2.624 492 S HA 0.268 4.735 4.470 -0.006 0.000 0.263 492 S C 1.256 175.995 174.600 0.232 0.000 1.287 492 S CA -0.041 58.243 58.200 0.139 0.000 0.990 492 S CB 1.269 64.503 63.200 0.057 0.000 0.950 492 S HN 0.717 nan 8.310 nan 0.000 0.561 493 A N 1.364 124.344 122.820 0.267 0.000 1.865 493 A HA -0.135 4.181 4.320 -0.006 0.000 0.217 493 A C 2.289 179.976 177.584 0.172 0.000 1.191 493 A CA 2.029 54.181 52.037 0.192 0.000 0.623 493 A CB -1.111 17.925 19.000 0.061 0.000 0.826 493 A HN 0.907 nan 8.150 nan 0.000 0.444 494 R N -0.307 120.252 120.500 0.098 0.000 2.080 494 R HA -0.175 4.162 4.340 -0.006 0.000 0.236 494 R C 2.382 178.734 176.300 0.087 0.000 1.137 494 R CA 2.253 58.404 56.100 0.085 0.000 0.943 494 R CB -0.611 29.702 30.300 0.020 0.000 0.846 494 R HN 0.701 nan 8.270 nan 0.000 0.431 495 Q N -1.455 118.340 119.800 -0.008 0.000 2.152 495 Q HA -0.219 4.117 4.340 -0.006 0.000 0.206 495 Q C 1.954 177.902 176.000 -0.086 0.000 0.985 495 Q CA 2.035 57.765 55.803 -0.122 0.000 0.863 495 Q CB -0.246 28.337 28.738 -0.259 0.000 0.904 495 Q HN 0.498 nan 8.270 nan 0.000 0.422 496 W N -0.951 120.398 121.300 0.082 0.000 2.388 496 W HA -0.197 4.459 4.660 -0.007 0.000 0.294 496 W C 2.041 178.636 176.519 0.128 0.000 1.212 496 W CA 0.482 57.884 57.345 0.096 0.000 1.271 496 W CB -0.282 29.222 29.460 0.072 0.000 1.126 496 W HN 0.216 nan 8.180 nan 0.000 0.535 497 Y N 0.553 120.984 120.300 0.217 0.000 2.207 497 Y HA -0.298 4.248 4.550 -0.005 0.000 0.287 497 Y C 2.301 178.308 175.900 0.178 0.000 1.156 497 Y CA 1.562 59.753 58.100 0.152 0.000 1.182 497 Y CB -0.562 37.947 38.460 0.081 0.000 0.979 497 Y HN -0.166 nan 8.280 nan 0.000 0.521 498 M N -0.253 119.356 119.600 0.016 0.000 2.446 498 M HA -0.185 4.291 4.480 -0.006 0.000 0.263 498 M C 0.483 176.781 176.300 -0.004 0.000 1.066 498 M CA 1.371 56.547 55.300 -0.206 0.000 1.087 498 M CB -1.090 31.361 32.600 -0.248 0.000 1.406 498 M HN 0.329 nan 8.290 nan 0.000 0.459 499 N N -0.150 118.620 118.700 0.117 0.000 2.273 499 N HA 0.299 5.036 4.740 -0.006 0.000 0.231 499 N C 0.565 176.209 175.510 0.223 0.000 1.134 499 N CA 0.400 53.566 53.050 0.194 0.000 0.856 499 N CB 0.479 39.131 38.487 0.276 0.000 1.068 499 N HN 0.426 nan 8.380 nan 0.000 0.510 500 G N 1.174 110.073 108.800 0.164 0.000 2.295 500 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.287 500 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.287 500 G C -0.265 174.779 174.900 0.240 0.000 1.055 500 G CA -0.018 45.179 45.100 0.161 0.000 0.922 500 G HN 0.315 nan 8.290 nan 0.000 0.503 501 R N -0.893 119.769 120.500 0.271 0.000 2.628 501 R HA 0.664 5.000 4.340 -0.006 0.000 0.288 501 R C 0.240 176.664 176.300 0.207 0.000 0.980 501 R CA -0.885 55.342 56.100 0.212 0.000 0.891 501 R CB 1.495 31.877 30.300 0.137 0.000 1.188 501 R HN 0.373 nan 8.270 nan 0.000 0.450 502 I N -0.739 119.894 120.570 0.106 0.000 3.100 502 I HA 0.515 4.681 4.170 -0.006 0.000 0.312 502 I C -0.352 175.689 176.117 -0.127 0.000 1.063 502 I CA -1.107 60.210 61.300 0.028 0.000 1.031 502 I CB 0.723 38.764 38.000 0.067 0.000 1.243 502 I HN 0.302 nan 8.210 nan 0.000 0.483 503 L N 1.734 122.851 121.223 -0.175 0.000 2.350 503 L HA 0.442 4.778 4.340 -0.006 0.000 0.275 503 L C 0.415 177.178 176.870 -0.179 0.000 1.099 503 L CA -0.740 53.938 54.840 -0.270 0.000 0.808 503 L CB 0.520 42.346 42.059 -0.387 0.000 1.149 503 L HN 0.609 nan 8.230 nan 0.000 0.442 504 K N 0.719 121.011 120.400 -0.179 0.000 2.230 504 K HA 0.142 4.459 4.320 -0.006 0.000 0.253 504 K C -0.104 176.449 176.600 -0.078 0.000 1.008 504 K CA -0.301 55.917 56.287 -0.114 0.000 0.910 504 K CB 0.375 32.810 32.500 -0.109 0.000 0.994 504 K HN 0.514 nan 8.250 nan 0.000 0.495 505 T N 1.029 115.554 114.554 -0.050 0.000 2.888 505 T HA 0.154 4.500 4.350 -0.006 0.000 0.301 505 T C 0.919 175.609 174.700 -0.017 0.000 1.001 505 T CA 0.585 62.667 62.100 -0.030 0.000 1.147 505 T CB 0.557 69.413 68.868 -0.020 0.000 0.931 505 T HN 0.812 nan 8.240 nan 0.000 0.541 506 G N 3.215 112.012 108.800 -0.004 0.000 2.305 506 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.287 506 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.287 506 G C 0.291 175.207 174.900 0.028 0.000 1.036 506 G CA 0.024 45.132 45.100 0.014 0.000 0.887 506 G HN 0.753 nan 8.290 nan 0.000 0.505 507 S N -0.729 114.990 115.700 0.032 0.000 2.548 507 S HA 0.514 4.980 4.470 -0.006 0.000 0.277 507 S C 0.677 175.386 174.600 0.183 0.000 1.315 507 S CA -0.367 57.883 58.200 0.082 0.000 1.050 507 S CB 1.245 64.467 63.200 0.036 0.000 0.918 507 S HN 0.630 nan 8.310 nan 0.000 0.497 508 R N 1.475 122.076 120.500 0.169 0.000 2.460 508 R HA 0.442 4.779 4.340 -0.006 0.000 0.303 508 R C -0.160 176.182 176.300 0.071 0.000 0.968 508 R CA -0.746 55.435 56.100 0.135 0.000 0.889 508 R CB 0.538 30.872 30.300 0.057 0.000 1.123 508 R HN 0.873 nan 8.270 nan 0.000 0.455 509 C N 2.653 121.861 119.300 -0.153 0.000 2.652 509 C HA 0.341 4.797 4.460 -0.006 0.000 0.412 509 C C 0.901 175.732 174.990 -0.266 0.000 1.294 509 C CA -0.557 58.091 59.018 -0.617 0.000 2.127 509 C CB 0.634 27.840 27.740 -0.891 0.000 2.691 509 C HN 0.927 nan 8.230 nan 0.000 0.615 510 K N 0.551 120.815 120.400 -0.228 0.000 2.352 510 K HA 0.233 4.550 4.320 -0.006 0.000 0.194 510 K C 0.377 176.926 176.600 -0.086 0.000 1.038 510 K CA 0.686 56.916 56.287 -0.095 0.000 1.023 510 K CB 0.112 32.595 32.500 -0.028 0.000 0.840 510 K HN 0.783 nan 8.250 nan 0.000 0.519 511 K N -0.474 119.853 120.400 -0.122 0.000 2.568 511 K HA 0.414 4.730 4.320 -0.006 0.000 0.273 511 K C -1.875 174.668 176.600 -0.096 0.000 0.951 511 K CA -0.703 55.534 56.287 -0.084 0.000 0.854 511 K CB 2.197 34.664 32.500 -0.055 0.000 1.424 511 K HN -0.267 nan 8.250 nan 0.000 0.427 512 V N 3.850 123.726 119.914 -0.064 0.000 2.638 512 V HA 0.609 4.726 4.120 -0.006 0.000 0.306 512 V C -0.957 175.116 176.094 -0.035 0.000 1.052 512 V CA -0.692 61.578 62.300 -0.051 0.000 0.885 512 V CB 1.629 33.427 31.823 -0.042 0.000 0.999 512 V HN 0.636 nan 8.190 nan 0.000 0.424 513 I N 3.878 124.430 120.570 -0.029 0.000 2.865 513 I HA 0.463 4.630 4.170 -0.006 0.000 0.302 513 I C 0.063 176.167 176.117 -0.021 0.000 1.140 513 I CA -0.538 60.746 61.300 -0.026 0.000 1.021 513 I CB 2.291 40.273 38.000 -0.030 0.000 1.233 513 I HN 0.416 nan 8.210 nan 0.000 0.427 514 K N 3.271 123.659 120.400 -0.021 0.000 2.149 514 K HA 0.452 4.769 4.320 -0.006 0.000 0.245 514 K C -0.009 176.578 176.600 -0.021 0.000 1.024 514 K CA -0.325 55.951 56.287 -0.018 0.000 0.899 514 K CB 1.063 33.552 32.500 -0.018 0.000 1.038 514 K HN 0.547 nan 8.250 nan 0.000 0.496 515 R N -0.822 119.666 120.500 -0.020 0.000 3.326 515 R HA 0.309 4.646 4.340 -0.006 0.000 0.149 515 R C -0.542 175.744 176.300 -0.022 0.000 0.820 515 R CA -0.319 55.767 56.100 -0.023 0.000 0.573 515 R CB 1.007 31.294 30.300 -0.021 0.000 1.019 515 R HN 0.670 nan 8.270 nan 0.000 0.362 516 T N 0.322 114.864 114.554 -0.021 0.000 2.926 516 T HA 0.409 4.755 4.350 -0.006 0.000 0.289 516 T C -0.007 174.687 174.700 -0.011 0.000 1.054 516 T CA -0.695 61.394 62.100 -0.018 0.000 1.015 516 T CB 1.922 70.777 68.868 -0.022 0.000 1.167 516 T HN 0.187 nan 8.240 nan 0.000 0.526 527 E N 1.075 121.271 120.200 -0.007 0.000 2.321 527 E HA 0.311 4.657 4.350 -0.006 0.000 0.278 527 E C -1.991 174.606 176.600 -0.005 0.000 0.902 527 E CA -0.323 56.074 56.400 -0.004 0.000 0.758 527 E CB 1.269 30.967 29.700 -0.004 0.000 1.213 527 E HN 0.099 nan 8.360 nan 0.000 0.426 528 D N 3.767 124.166 120.400 -0.002 0.000 2.411 528 D HA 0.125 4.762 4.640 -0.006 0.000 0.225 528 D C -0.531 175.772 176.300 0.005 0.000 1.156 528 D CA -0.187 53.812 54.000 -0.002 0.000 0.874 528 D CB 0.752 41.551 40.800 -0.002 0.000 1.034 528 D HN 0.455 nan 8.370 nan 0.000 0.502 529 E N 1.452 121.653 120.200 0.002 0.000 2.227 529 E HA 0.415 4.762 4.350 -0.006 0.000 0.282 529 E C -0.276 176.330 176.600 0.011 0.000 1.015 529 E CA -0.825 55.585 56.400 0.016 0.000 0.823 529 E CB 1.622 31.328 29.700 0.011 0.000 1.081 529 E HN 0.134 nan 8.360 nan 0.000 0.396 530 R N 2.812 123.336 120.500 0.039 0.000 2.457 530 R HA 0.479 4.816 4.340 -0.006 0.000 0.284 530 R C -0.305 175.990 176.300 -0.007 0.000 1.024 530 R CA -0.628 55.458 56.100 -0.024 0.000 1.025 530 R CB 0.841 31.138 30.300 -0.006 0.000 1.063 530 R HN 0.503 nan 8.270 nan 0.000 0.493 531 L N 2.579 123.696 121.223 -0.177 0.000 2.362 531 L HA 0.547 4.884 4.340 -0.006 0.000 0.271 531 L C -1.114 175.639 176.870 -0.195 0.000 1.002 531 L CA -0.997 53.824 54.840 -0.032 0.000 0.818 531 L CB 1.281 43.335 42.059 -0.008 0.000 1.298 531 L HN 0.497 nan 8.230 nan 0.000 0.420 532 Y N -0.492 119.979 120.300 0.285 0.000 2.570 532 Y HA 0.476 5.022 4.550 -0.006 0.000 0.345 532 Y C 0.405 176.557 175.900 0.419 0.000 1.014 532 Y CA -0.908 57.367 58.100 0.291 0.000 1.063 532 Y CB 2.234 40.831 38.460 0.228 0.000 1.272 532 Y HN 0.576 nan 8.280 nan 0.000 0.477 533 S N 0.716 116.650 115.700 0.390 0.000 2.652 533 S HA 0.195 4.661 4.470 -0.006 0.000 0.270 533 S C 0.702 175.424 174.600 0.203 0.000 1.243 533 S CA -0.554 57.857 58.200 0.352 0.000 0.999 533 S CB 0.482 63.811 63.200 0.216 0.000 0.973 533 S HN 0.699 nan 8.310 nan 0.000 0.544 534 F N 1.562 121.568 119.950 0.094 0.000 2.192 534 F HA -0.071 4.453 4.527 -0.006 0.000 0.301 534 F C 1.954 177.618 175.800 -0.225 0.000 1.079 534 F CA 1.982 59.858 58.000 -0.207 0.000 1.303 534 F CB -0.381 38.639 39.000 0.033 0.000 1.024 534 F HN 0.709 nan 8.300 nan 0.000 0.494 535 E N 0.098 120.264 120.200 -0.057 0.000 2.208 535 E HA -0.147 4.199 4.350 -0.006 0.000 0.193 535 E C 1.585 178.070 176.600 -0.192 0.000 0.988 535 E CA 1.206 57.538 56.400 -0.114 0.000 0.828 535 E CB -0.343 29.379 29.700 0.038 0.000 0.763 535 E HN 0.444 nan 8.360 nan 0.000 0.478 536 D N 0.169 120.466 120.400 -0.171 0.000 2.363 536 D HA -0.034 4.602 4.640 -0.006 0.000 0.226 536 D C 0.485 176.593 176.300 -0.319 0.000 1.020 536 D CA 0.637 54.548 54.000 -0.148 0.000 0.892 536 D CB -0.007 40.813 40.800 0.034 0.000 0.900 536 D HN 0.229 nan 8.370 nan 0.000 0.531 537 T N -2.212 112.017 114.554 -0.542 0.000 2.945 537 T HA 0.579 4.926 4.350 -0.006 0.000 0.286 537 T C -0.252 174.141 174.700 -0.511 0.000 1.025 537 T CA -0.840 60.875 62.100 -0.642 0.000 1.039 537 T CB 3.038 71.264 68.868 -1.069 0.000 1.068 537 T HN -0.167 nan 8.240 nan 0.000 0.497 538 E N 0.231 120.224 120.200 -0.345 0.000 2.343 538 E HA 0.502 4.848 4.350 -0.006 0.000 0.270 538 E C -1.446 175.085 176.600 -0.114 0.000 0.895 538 E CA -1.067 55.208 56.400 -0.208 0.000 0.767 538 E CB 2.040 31.668 29.700 -0.120 0.000 1.248 538 E HN 0.593 nan 8.360 nan 0.000 0.440 539 L N 3.886 125.074 121.223 -0.059 0.000 2.418 539 L HA 0.140 4.476 4.340 -0.006 0.000 0.274 539 L C -0.829 176.093 176.870 0.088 0.000 1.135 539 L CA 0.113 54.971 54.840 0.029 0.000 0.870 539 L CB 0.050 42.123 42.059 0.024 0.000 1.154 539 L HN 0.471 nan 8.230 nan 0.000 0.462 540 Y N 6.222 126.544 120.300 0.037 0.000 2.496 540 Y HA 0.385 4.931 4.550 -0.006 0.000 0.334 540 Y C -0.299 175.632 175.900 0.051 0.000 1.080 540 Y CA -0.316 57.822 58.100 0.064 0.000 1.355 540 Y CB 0.188 38.731 38.460 0.138 0.000 1.193 540 Y HN 0.480 nan 8.280 nan 0.000 0.523 541 I N 10.093 130.356 120.570 -0.511 0.000 2.330 541 I HA 0.307 4.474 4.170 -0.006 0.000 0.289 541 I C -2.080 173.556 176.117 -0.802 0.000 1.001 541 I CA -2.133 58.876 61.300 -0.485 0.000 1.193 541 I CB 1.280 39.147 38.000 -0.222 0.000 1.345 541 I HN 0.545 nan 8.210 nan 0.000 0.461 542 P HA 0.301 nan 4.420 nan 0.000 0.277 542 P C -2.569 174.625 177.300 -0.178 0.000 1.240 542 P CA -1.495 61.349 63.100 -0.427 0.000 0.798 542 P CB -0.098 31.523 31.700 -0.132 0.000 0.979 543 P HA 0.080 nan 4.420 nan 0.000 0.269 543 P C -0.088 177.205 177.300 -0.011 0.000 1.215 543 P CA -0.108 62.975 63.100 -0.028 0.000 0.780 543 P CB 0.367 32.074 31.700 0.011 0.000 0.898 544 L N 1.011 122.236 121.223 0.003 0.000 2.464 544 L HA 0.278 4.615 4.340 -0.006 0.000 0.264 544 L C 1.195 178.090 176.870 0.041 0.000 1.199 544 L CA -0.507 54.348 54.840 0.025 0.000 0.818 544 L CB -0.611 41.473 42.059 0.041 0.000 1.102 544 L HN 0.495 nan 8.230 nan 0.000 0.473 545 A N 1.544 124.397 122.820 0.056 0.000 2.386 545 A HA 0.417 4.733 4.320 -0.006 0.000 0.248 545 A C 0.651 178.314 177.584 0.132 0.000 1.082 545 A CA -0.120 51.960 52.037 0.071 0.000 0.789 545 A CB 0.143 19.162 19.000 0.031 0.000 1.025 545 A HN 0.854 nan 8.150 nan 0.000 0.490 546 S N 1.139 116.911 115.700 0.120 0.000 2.617 546 S HA 0.433 4.900 4.470 -0.006 0.000 0.259 546 S C 1.443 176.165 174.600 0.203 0.000 1.301 546 S CA -0.046 58.229 58.200 0.124 0.000 0.984 546 S CB 0.638 63.887 63.200 0.082 0.000 0.954 546 S HN 1.745 nan 8.310 nan 0.000 0.572 547 A N 1.707 124.604 122.820 0.128 0.000 1.884 547 A HA -0.129 4.187 4.320 -0.006 0.000 0.219 547 A C 2.461 180.158 177.584 0.188 0.000 1.197 547 A CA 2.588 54.679 52.037 0.089 0.000 0.637 547 A CB -1.929 17.077 19.000 0.010 0.000 0.827 547 A HN 1.566 nan 8.150 nan 0.000 0.450 548 S N -1.656 114.140 115.700 0.161 0.000 2.547 548 S HA 0.304 4.771 4.470 -0.006 0.000 0.235 548 S C 1.395 176.150 174.600 0.258 0.000 0.980 548 S CA 1.205 59.514 58.200 0.182 0.000 0.941 548 S CB -0.581 62.681 63.200 0.104 0.000 0.763 548 S HN 2.130 nan 8.310 nan 0.000 0.532 549 G N 0.656 109.644 108.800 0.314 0.000 2.130 549 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.216 549 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.216 549 G C -0.303 174.633 174.900 0.060 0.000 0.999 549 G CA 0.063 45.279 45.100 0.193 0.000 0.686 549 G HN 0.687 nan 8.290 nan 0.000 0.515 550 E N 0.056 120.299 120.200 0.073 0.000 2.259 550 E HA 0.485 4.832 4.350 -0.006 0.000 0.281 550 E C 0.186 176.791 176.600 0.009 0.000 1.037 550 E CA -0.652 55.762 56.400 0.024 0.000 0.854 550 E CB 0.352 30.066 29.700 0.024 0.000 1.051 550 E HN 0.292 nan 8.360 nan 0.000 0.409 551 I N 3.071 123.628 120.570 -0.021 0.000 2.488 551 I HA 0.097 4.263 4.170 -0.006 0.000 0.299 551 I C 0.532 176.640 176.117 -0.015 0.000 0.984 551 I CA -0.292 60.996 61.300 -0.019 0.000 1.250 551 I CB 1.745 39.724 38.000 -0.035 0.000 1.389 551 I HN 0.455 nan 8.210 nan 0.000 0.488 552 T N 3.714 118.271 114.554 0.006 0.000 2.771 552 T HA 0.555 4.901 4.350 -0.006 0.000 0.291 552 T C -0.409 174.305 174.700 0.023 0.000 0.954 552 T CA -0.842 61.267 62.100 0.015 0.000 1.045 552 T CB 0.702 69.588 68.868 0.031 0.000 0.917 552 T HN 0.602 nan 8.240 nan 0.000 0.484 553 K N 2.100 122.508 120.400 0.013 0.000 2.395 553 K HA 0.428 4.744 4.320 -0.006 0.000 0.247 553 K C -0.263 176.360 176.600 0.038 0.000 0.973 553 K CA -0.947 55.352 56.287 0.020 0.000 0.828 553 K CB 1.172 33.663 32.500 -0.014 0.000 1.272 553 K HN 0.676 nan 8.250 nan 0.000 0.439 554 N N -0.305 118.437 118.700 0.070 0.000 2.262 554 N HA -0.098 4.638 4.740 -0.006 0.000 0.260 554 N C 0.883 176.425 175.510 0.053 0.000 1.305 554 N CA 0.436 53.540 53.050 0.090 0.000 0.913 554 N CB -0.530 38.058 38.487 0.169 0.000 1.116 554 N HN 0.697 nan 8.380 nan 0.000 0.512 555 T N -1.797 112.766 114.554 0.014 0.000 2.881 555 T HA -0.051 4.296 4.350 -0.006 0.000 0.270 555 T C 0.787 175.329 174.700 -0.264 0.000 1.068 555 T CA 1.083 63.086 62.100 -0.163 0.000 1.131 555 T CB -0.640 68.055 68.868 -0.287 0.000 0.871 555 T HN 0.417 nan 8.240 nan 0.000 0.479 556 F N 0.538 120.497 119.950 0.015 0.000 2.765 556 F HA 0.399 4.922 4.527 -0.006 0.000 0.302 556 F C 1.932 177.727 175.800 -0.009 0.000 1.111 556 F CA 0.152 58.158 58.000 0.009 0.000 1.359 556 F CB 0.004 39.018 39.000 0.024 0.000 1.097 556 F HN 0.311 nan 8.300 nan 0.000 0.577 557 G N 0.413 109.275 108.800 0.103 0.000 2.132 557 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.234 557 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.234 557 G C -0.170 174.736 174.900 0.010 0.000 0.989 557 G CA -0.322 44.794 45.100 0.026 0.000 0.676 557 G HN 0.295 nan 8.290 nan 0.000 0.522 558 N N -0.538 118.198 118.700 0.060 0.000 2.402 558 N HA 0.715 5.451 4.740 -0.006 0.000 0.294 558 N C -0.476 175.047 175.510 0.022 0.000 1.203 558 N CA -0.654 52.413 53.050 0.027 0.000 0.838 558 N CB 2.049 40.557 38.487 0.036 0.000 1.306 558 N HN 0.331 nan 8.380 nan 0.000 0.510 559 I N 0.088 120.651 120.570 -0.012 0.000 2.412 559 I HA 0.241 4.407 4.170 -0.006 0.000 0.296 559 I C -0.443 175.614 176.117 -0.099 0.000 0.987 559 I CA -0.537 60.750 61.300 -0.022 0.000 1.180 559 I CB 0.944 38.931 38.000 -0.022 0.000 1.340 559 I HN 0.359 nan 8.210 nan 0.000 0.455 560 E N 6.199 126.319 120.200 -0.134 0.000 2.167 560 E HA 0.380 4.727 4.350 -0.006 0.000 0.284 560 E C -1.110 175.120 176.600 -0.617 0.000 1.016 560 E CA -0.405 55.727 56.400 -0.446 0.000 0.817 560 E CB 1.642 31.163 29.700 -0.298 0.000 1.080 560 E HN 0.377 nan 8.360 nan 0.000 0.397 561 V N 4.987 124.431 119.914 -0.784 0.000 2.383 561 V HA 0.149 4.266 4.120 -0.006 0.000 0.264 561 V C -0.429 175.397 176.094 -0.446 0.000 1.001 561 V CA -0.393 61.622 62.300 -0.475 0.000 0.828 561 V CB -0.310 31.383 31.823 -0.216 0.000 1.069 561 V HN 0.737 nan 8.190 nan 0.000 0.451 562 F N 1.346 121.268 119.950 -0.047 0.000 2.776 562 F HA 0.664 5.187 4.527 -0.006 0.000 0.300 562 F C 1.169 176.968 175.800 -0.001 0.000 1.116 562 F CA 0.326 58.311 58.000 -0.026 0.000 1.375 562 F CB 0.527 39.500 39.000 -0.045 0.000 1.109 562 F HN 0.506 nan 8.300 nan 0.000 0.585 563 A N 0.007 122.891 122.820 0.106 0.000 2.547 563 A HA 0.497 4.813 4.320 -0.006 0.000 0.297 563 A C -1.954 175.663 177.584 0.054 0.000 1.056 563 A CA -1.343 50.752 52.037 0.096 0.000 0.688 563 A CB 0.863 19.938 19.000 0.125 0.000 1.282 563 A HN -0.172 nan 8.150 nan 0.000 0.400 564 P HA -0.237 nan 4.420 nan 0.000 0.217 564 P C 1.556 178.875 177.300 0.032 0.000 1.158 564 P CA 2.471 65.591 63.100 0.033 0.000 0.887 564 P CB -0.169 31.554 31.700 0.039 0.000 0.792 565 T N -0.147 114.437 114.554 0.050 0.000 2.714 565 T HA -0.197 4.150 4.350 -0.006 0.000 0.268 565 T C 1.716 176.445 174.700 0.047 0.000 1.036 565 T CA 1.735 63.866 62.100 0.052 0.000 1.148 565 T CB -0.659 68.259 68.868 0.085 0.000 0.856 565 T HN 0.213 nan 8.240 nan 0.000 0.462 566 M N 0.085 119.722 119.600 0.061 0.000 2.619 566 M HA 0.190 4.667 4.480 -0.006 0.000 0.251 566 M C 0.190 176.507 176.300 0.028 0.000 1.106 566 M CA 0.448 55.797 55.300 0.081 0.000 1.086 566 M CB -0.264 32.355 32.600 0.031 0.000 1.465 566 M HN 0.179 nan 8.290 nan 0.000 0.506 567 I N 1.896 122.466 120.570 0.000 0.000 2.471 567 I HA 0.127 4.294 4.170 -0.006 0.000 0.286 567 I C -2.023 174.083 176.117 -0.018 0.000 1.079 567 I CA -1.983 59.309 61.300 -0.014 0.000 1.398 567 I CB 0.129 38.120 38.000 -0.016 0.000 1.403 567 I HN -0.198 nan 8.210 nan 0.000 0.530 568 P HA -0.020 nan 4.420 nan 0.000 0.265 568 P C 0.986 178.275 177.300 -0.018 0.000 1.187 568 P CA 0.130 63.214 63.100 -0.026 0.000 0.766 568 P CB 0.700 32.389 31.700 -0.019 0.000 0.820 569 G N 2.829 111.621 108.800 -0.013 0.000 2.440 569 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.218 569 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.218 569 G C 0.848 175.762 174.900 0.024 0.000 1.154 569 G CA 0.636 45.738 45.100 0.003 0.000 0.767 569 G HN 0.767 nan 8.290 nan 0.000 0.552 570 N N -1.190 117.535 118.700 0.040 0.000 2.313 570 N HA 0.168 4.904 4.740 -0.006 0.000 0.207 570 N C 0.026 175.539 175.510 0.005 0.000 1.141 570 N CA -0.398 52.701 53.050 0.083 0.000 0.830 570 N CB -0.046 38.550 38.487 0.181 0.000 1.008 570 N HN 0.193 nan 8.380 nan 0.000 0.481 571 C N 0.402 119.681 119.300 -0.035 0.000 2.822 571 C HA 0.752 5.209 4.460 -0.006 0.000 0.341 571 C C 0.200 175.151 174.990 -0.065 0.000 1.301 571 C CA -0.825 58.138 59.018 -0.092 0.000 1.706 571 C CB 1.296 28.986 27.740 -0.083 0.000 2.178 571 C HN 0.648 nan 8.230 nan 0.000 0.481 572 C N 0.661 119.913 119.300 -0.079 0.000 2.994 572 C HA 0.825 5.281 4.460 -0.006 0.000 0.305 572 C C -1.064 173.897 174.990 -0.048 0.000 1.251 572 C CA -0.728 58.258 59.018 -0.052 0.000 1.478 572 C CB 0.386 28.096 27.740 -0.051 0.000 1.922 572 C HN 0.882 nan 8.230 nan 0.000 0.472 573 L N 2.827 124.030 121.223 -0.034 0.000 2.275 573 L HA 0.765 5.102 4.340 -0.006 0.000 0.288 573 L C -0.506 176.347 176.870 -0.028 0.000 1.046 573 L CA -0.095 54.727 54.840 -0.031 0.000 0.805 573 L CB 1.339 43.382 42.059 -0.028 0.000 1.193 573 L HN 0.733 nan 8.230 nan 0.000 0.426 574 V N 5.274 125.170 119.914 -0.030 0.000 2.350 574 V HA 0.399 4.516 4.120 -0.006 0.000 0.285 574 V C -0.214 175.862 176.094 -0.029 0.000 1.014 574 V CA -0.630 61.651 62.300 -0.031 0.000 0.831 574 V CB 1.225 33.024 31.823 -0.040 0.000 1.000 574 V HN 0.731 nan 8.190 nan 0.000 0.433 575 E N 4.712 124.897 120.200 -0.025 0.000 2.115 575 E HA 0.458 4.805 4.350 -0.006 0.000 0.282 575 E C -0.583 176.001 176.600 -0.026 0.000 0.987 575 E CA -0.340 56.045 56.400 -0.024 0.000 0.797 575 E CB 1.191 30.880 29.700 -0.018 0.000 1.086 575 E HN 0.603 nan 8.360 nan 0.000 0.397 576 N N 3.873 122.555 118.700 -0.031 0.000 2.647 576 N HA 0.099 4.836 4.740 -0.006 0.000 0.259 576 N C -2.469 173.019 175.510 -0.037 0.000 1.098 576 N CA -1.284 51.746 53.050 -0.034 0.000 0.984 576 N CB 1.825 40.289 38.487 -0.039 0.000 1.683 576 N HN 0.047 nan 8.380 nan 0.000 0.501 577 P HA -0.120 nan 4.420 nan 0.000 0.218 577 P C 1.134 178.408 177.300 -0.044 0.000 1.146 577 P CA 1.317 64.395 63.100 -0.037 0.000 0.820 577 P CB 0.321 31.999 31.700 -0.036 0.000 0.778 578 V N -5.878 114.005 119.914 -0.052 0.000 3.380 578 V HA 0.522 4.638 4.120 -0.006 0.000 0.307 578 V C 1.794 177.842 176.094 -0.077 0.000 1.434 578 V CA 0.465 62.727 62.300 -0.062 0.000 1.075 578 V CB -0.672 31.109 31.823 -0.069 0.000 0.954 578 V HN -0.038 nan 8.190 nan 0.000 0.444 579 A N 1.285 124.059 122.820 -0.077 0.000 1.978 579 A HA -0.071 4.246 4.320 -0.006 0.000 0.220 579 A C 1.907 179.385 177.584 -0.175 0.000 1.170 579 A CA 2.358 54.332 52.037 -0.105 0.000 0.636 579 A CB -0.475 18.476 19.000 -0.082 0.000 0.810 579 A HN 0.570 nan 8.150 nan 0.000 0.448 580 I N -0.434 120.050 120.570 -0.145 0.000 2.193 580 I HA -0.175 3.991 4.170 -0.006 0.000 0.240 580 I C 2.325 178.320 176.117 -0.202 0.000 1.084 580 I CA 1.749 62.930 61.300 -0.198 0.000 1.365 580 I CB -0.333 37.652 38.000 -0.025 0.000 1.064 580 I HN 0.256 nan 8.210 nan 0.000 0.410 581 K N 0.926 121.266 120.400 -0.100 0.000 2.113 581 K HA -0.256 4.061 4.320 -0.006 0.000 0.208 581 K C 2.148 178.715 176.600 -0.055 0.000 1.047 581 K CA 1.657 57.909 56.287 -0.059 0.000 0.928 581 K CB -0.176 32.292 32.500 -0.052 0.000 0.716 581 K HN 0.356 nan 8.250 nan 0.000 0.446 582 A N 0.990 123.754 122.820 -0.094 0.000 1.845 582 A HA -0.105 4.211 4.320 -0.006 0.000 0.215 582 A C 2.348 179.892 177.584 -0.067 0.000 1.195 582 A CA 1.947 53.952 52.037 -0.054 0.000 0.616 582 A CB -0.963 17.991 19.000 -0.076 0.000 0.832 582 A HN 0.460 nan 8.150 nan 0.000 0.443 583 A N -0.506 122.141 122.820 -0.288 0.000 1.940 583 A HA -0.185 4.131 4.320 -0.006 0.000 0.219 583 A C 2.250 179.634 177.584 -0.333 0.000 1.176 583 A CA 1.616 53.370 52.037 -0.471 0.000 0.631 583 A CB -0.488 17.829 19.000 -1.139 0.000 0.814 583 A HN 0.547 nan 8.150 nan 0.000 0.446 584 R N -2.151 118.197 120.500 -0.253 0.000 2.092 584 R HA -0.078 4.258 4.340 -0.006 0.000 0.231 584 R C 1.994 178.334 176.300 0.067 0.000 1.119 584 R CA 1.481 57.586 56.100 0.008 0.000 0.970 584 R CB -0.419 29.921 30.300 0.066 0.000 0.864 584 R HN 0.658 nan 8.270 nan 0.000 0.440 585 F N 1.279 121.195 119.950 -0.057 0.000 2.186 585 F HA -0.089 4.434 4.527 -0.006 0.000 0.299 585 F C 1.755 177.547 175.800 -0.013 0.000 1.090 585 F CA 1.230 59.215 58.000 -0.025 0.000 1.307 585 F CB 0.024 39.008 39.000 -0.026 0.000 1.019 585 F HN -0.106 nan 8.300 nan 0.000 0.489 586 L N 0.094 121.296 121.223 -0.036 0.000 2.376 586 L HA 0.093 4.430 4.340 -0.006 0.000 0.219 586 L C 1.918 178.724 176.870 -0.107 0.000 1.133 586 L CA 0.779 55.550 54.840 -0.115 0.000 0.816 586 L CB -1.260 40.803 42.059 0.007 0.000 0.933 586 L HN 0.462 nan 8.230 nan 0.000 0.449 587 G N 0.472 109.238 108.800 -0.056 0.000 2.168 587 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.257 587 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.257 587 G C 0.303 175.238 174.900 0.059 0.000 0.997 587 G CA 0.532 45.634 45.100 0.003 0.000 0.708 587 G HN 0.211 nan 8.290 nan 0.000 0.520 588 V N -0.451 119.508 119.914 0.075 0.000 3.336 588 V HA 0.638 4.754 4.120 -0.006 0.000 0.304 588 V C 0.789 177.009 176.094 0.209 0.000 1.073 588 V CA -0.220 62.143 62.300 0.105 0.000 1.074 588 V CB 1.699 33.560 31.823 0.064 0.000 1.161 588 V HN 0.394 nan 8.190 nan 0.000 0.460 589 E N 2.054 122.351 120.200 0.162 0.000 2.167 589 E HA 0.533 4.880 4.350 -0.006 0.000 0.284 589 E C -0.806 175.908 176.600 0.191 0.000 1.016 589 E CA -0.070 56.417 56.400 0.145 0.000 0.817 589 E CB 0.698 30.441 29.700 0.072 0.000 1.080 589 E HN 0.464 nan 8.360 nan 0.000 0.397 590 F N 1.961 121.892 119.950 -0.032 0.000 2.869 590 F HA 0.916 5.439 4.527 -0.006 0.000 0.325 590 F C -1.578 174.204 175.800 -0.030 0.000 1.184 590 F CA -1.233 56.740 58.000 -0.045 0.000 0.951 590 F CB 0.977 39.953 39.000 -0.041 0.000 1.421 590 F HN 0.372 nan 8.300 nan 0.000 0.501 591 A N 1.285 124.085 122.820 -0.033 0.000 2.465 591 A HA 0.756 5.072 4.320 -0.006 0.000 0.292 591 A C -3.294 174.343 177.584 0.089 0.000 1.041 591 A CA -1.809 50.139 52.037 -0.148 0.000 0.718 591 A CB 1.186 20.126 19.000 -0.099 0.000 1.266 591 A HN 0.436 nan 8.150 nan 0.000 0.403 592 P HA 0.363 nan 4.420 nan 0.000 0.268 592 P C -0.283 177.032 177.300 0.025 0.000 1.205 592 P CA 0.185 63.360 63.100 0.125 0.000 0.771 592 P CB 1.017 32.782 31.700 0.109 0.000 0.858 593 A N 3.566 126.386 122.820 0.001 0.000 2.249 593 A HA 0.404 4.720 4.320 -0.006 0.000 0.314 593 A C -0.326 177.196 177.584 -0.103 0.000 1.290 593 A CA -0.565 51.436 52.037 -0.061 0.000 0.893 593 A CB 0.162 19.129 19.000 -0.056 0.000 1.165 593 A HN 0.355 nan 8.150 nan 0.000 0.530 594 V N 4.081 123.901 119.914 -0.157 0.000 2.339 594 V HA 0.164 4.280 4.120 -0.006 0.000 0.261 594 V C 1.454 177.406 176.094 -0.236 0.000 1.058 594 V CA 0.705 62.881 62.300 -0.205 0.000 0.897 594 V CB 0.199 31.891 31.823 -0.219 0.000 1.052 594 V HN 1.057 nan 8.190 nan 0.000 0.480 595 T N 0.050 114.524 114.554 -0.133 0.000 3.037 595 T HA 0.212 4.558 4.350 -0.006 0.000 0.251 595 T C 0.703 175.520 174.700 0.196 0.000 1.079 595 T CA 0.525 62.606 62.100 -0.032 0.000 1.067 595 T CB 0.270 69.127 68.868 -0.019 0.000 0.948 595 T HN 0.812 nan 8.240 nan 0.000 0.496 596 S N -0.408 115.347 115.700 0.091 0.000 2.671 596 S HA 0.643 5.109 4.470 -0.006 0.000 0.270 596 S C -2.219 172.281 174.600 -0.167 0.000 1.166 596 S CA -1.206 57.075 58.200 0.135 0.000 0.868 596 S CB 0.289 63.574 63.200 0.141 0.000 1.190 596 S HN 0.120 nan 8.310 nan 0.000 0.494 597 F N 1.200 121.189 119.950 0.066 0.000 2.507 597 F HA 0.640 5.163 4.527 -0.006 0.000 0.328 597 F C 0.011 175.785 175.800 -0.042 0.000 1.136 597 F CA -0.527 57.440 58.000 -0.055 0.000 0.930 597 F CB 2.186 41.108 39.000 -0.129 0.000 1.166 597 F HN 0.716 nan 8.300 nan 0.000 0.436 598 K N 3.600 124.003 120.400 0.005 0.000 2.276 598 K HA 0.467 4.784 4.320 -0.006 0.000 0.285 598 K C -1.491 175.049 176.600 -0.099 0.000 1.062 598 K CA 0.029 56.329 56.287 0.022 0.000 0.918 598 K CB 0.342 32.832 32.500 -0.016 0.000 1.055 598 K HN 0.402 nan 8.250 nan 0.000 0.477 599 F N 3.170 123.151 119.950 0.051 0.000 2.415 599 F HA 0.367 4.890 4.527 -0.006 0.000 0.348 599 F C 0.358 176.166 175.800 0.013 0.000 1.119 599 F CA -0.397 57.621 58.000 0.030 0.000 1.069 599 F CB 1.653 40.660 39.000 0.012 0.000 1.124 599 F HN 0.578 nan 8.300 nan 0.000 0.472 600 E N 1.662 121.943 120.200 0.134 0.000 2.446 600 E HA 0.581 4.927 4.350 -0.006 0.000 0.276 600 E C -0.635 176.002 176.600 0.061 0.000 0.969 600 E CA -0.881 55.562 56.400 0.072 0.000 0.800 600 E CB 1.208 30.923 29.700 0.024 0.000 1.341 600 E HN 0.351 nan 8.360 nan 0.000 0.460 601 R N -0.191 120.332 120.500 0.038 0.000 2.995 601 R HA 0.514 4.850 4.340 -0.006 0.000 0.287 601 R C 1.106 177.418 176.300 0.020 0.000 1.168 601 R CA 1.545 57.662 56.100 0.027 0.000 1.183 601 R CB -0.466 29.844 30.300 0.017 0.000 1.157 601 R HN 0.788 nan 8.270 nan 0.000 0.577 602 G N -1.598 107.211 108.800 0.015 0.000 4.890 602 G HA2 -0.304 3.652 3.960 -0.006 0.000 0.221 602 G HA3 -0.304 3.652 3.960 -0.006 0.000 0.221 602 G C 0.519 175.427 174.900 0.014 0.000 1.472 602 G CA 0.528 45.635 45.100 0.011 0.000 0.962 602 G HN 0.590 nan 8.290 nan 0.000 0.671 603 S N -0.725 114.986 115.700 0.018 0.000 4.054 603 S HA 0.192 4.658 4.470 -0.006 0.000 0.092 603 S C -0.224 174.390 174.600 0.023 0.000 0.837 603 S CA 0.721 58.934 58.200 0.022 0.000 1.266 603 S CB -0.231 62.978 63.200 0.015 0.000 0.808 603 S HN 1.289 nan 8.310 nan 0.000 0.746 604 T N 1.983 116.546 114.554 0.015 0.000 2.812 604 T HA 0.608 4.954 4.350 -0.006 0.000 0.282 604 T C 0.030 174.705 174.700 -0.042 0.000 0.990 604 T CA -0.437 61.658 62.100 -0.008 0.000 0.960 604 T CB 1.982 70.841 68.868 -0.014 0.000 0.948 604 T HN 0.030 nan 8.240 nan 0.000 0.438 605 V N 3.035 122.893 119.914 -0.093 0.000 2.881 605 V HA 0.525 4.641 4.120 -0.006 0.000 0.303 605 V C 0.168 176.150 176.094 -0.186 0.000 1.070 605 V CA -0.447 61.688 62.300 -0.275 0.000 1.074 605 V CB 1.279 32.878 31.823 -0.373 0.000 1.012 605 V HN 0.684 nan 8.190 nan 0.000 0.482 606 K N 3.957 124.232 120.400 -0.207 0.000 2.468 606 K HA 0.527 4.843 4.320 -0.006 0.000 0.252 606 K C -2.863 173.685 176.600 -0.087 0.000 0.932 606 K CA -1.914 54.307 56.287 -0.109 0.000 0.794 606 K CB 2.430 34.867 32.500 -0.105 0.000 1.241 606 K HN 0.365 nan 8.250 nan 0.000 0.428 607 P HA 0.101 nan 4.420 nan 0.000 0.276 607 P C -0.684 176.416 177.300 -0.333 0.000 1.230 607 P CA -0.427 62.397 63.100 -0.460 0.000 0.776 607 P CB 0.947 32.420 31.700 -0.378 0.000 0.888 608 V N 5.112 124.798 119.914 -0.380 0.000 2.320 608 V HA 0.084 4.200 4.120 -0.006 0.000 0.265 608 V C 0.615 176.601 176.094 -0.180 0.000 1.048 608 V CA -0.393 61.783 62.300 -0.206 0.000 0.865 608 V CB 0.301 32.042 31.823 -0.137 0.000 1.043 608 V HN 0.364 nan 8.190 nan 0.000 0.474 609 L N 5.106 126.249 121.223 -0.133 0.000 2.404 609 L HA 0.186 4.522 4.340 -0.006 0.000 0.277 609 L C 1.557 178.390 176.870 -0.063 0.000 1.184 609 L CA 0.664 55.448 54.840 -0.093 0.000 1.013 609 L CB 0.941 42.963 42.059 -0.062 0.000 1.318 609 L HN 0.759 nan 8.230 nan 0.000 0.435 610 S N 0.013 115.676 115.700 -0.062 0.000 2.593 610 S HA 0.504 4.971 4.470 -0.006 0.000 0.217 610 S C 0.823 175.403 174.600 -0.033 0.000 0.966 610 S CA 0.249 58.423 58.200 -0.043 0.000 0.914 610 S CB 0.146 63.323 63.200 -0.037 0.000 0.776 610 S HN 0.693 nan 8.310 nan 0.000 0.523 611 G N 0.488 109.271 108.800 -0.028 0.000 2.512 611 G HA2 0.359 4.315 3.960 -0.006 0.000 0.181 611 G HA3 0.359 4.315 3.960 -0.006 0.000 0.181 611 G C -2.048 172.854 174.900 0.004 0.000 1.173 611 G CA -0.450 44.638 45.100 -0.020 0.000 0.988 611 G HN 0.205 nan 8.290 nan 0.000 0.485 612 I N 0.515 121.086 120.570 0.003 0.000 2.686 612 I HA 0.600 4.767 4.170 -0.006 0.000 0.295 612 I C -0.537 175.594 176.117 0.024 0.000 1.114 612 I CA -1.024 60.302 61.300 0.043 0.000 1.038 612 I CB 1.775 39.773 38.000 -0.003 0.000 1.238 612 I HN 0.316 nan 8.210 nan 0.000 0.420 613 V N 6.346 126.290 119.914 0.051 0.000 2.357 613 V HA 0.576 4.692 4.120 -0.006 0.000 0.284 613 V C -0.013 176.092 176.094 0.018 0.000 1.018 613 V CA -0.604 61.701 62.300 0.007 0.000 0.841 613 V CB 1.847 33.662 31.823 -0.014 0.000 0.991 613 V HN 0.524 nan 8.190 nan 0.000 0.437 614 V N 2.464 122.352 119.914 -0.043 0.000 3.113 614 V HA 0.998 5.114 4.120 -0.006 0.000 0.316 614 V C 0.403 176.356 176.094 -0.236 0.000 1.125 614 V CA -1.045 61.194 62.300 -0.102 0.000 1.026 614 V CB 1.679 33.435 31.823 -0.111 0.000 1.080 614 V HN 0.930 nan 8.190 nan 0.000 0.444 615 A N 0.779 123.339 122.820 -0.433 0.000 2.448 615 A HA 0.319 4.635 4.320 -0.006 0.000 0.239 615 A C 1.170 178.336 177.584 -0.697 0.000 1.080 615 A CA 0.278 51.841 52.037 -0.790 0.000 0.779 615 A CB -0.128 17.863 19.000 -1.681 0.000 1.026 615 A HN 0.996 nan 8.150 nan 0.000 0.499 616 K N 0.318 120.416 120.400 -0.502 0.000 2.057 616 K HA -0.171 4.146 4.320 -0.006 0.000 0.207 616 K C 1.449 177.999 176.600 -0.084 0.000 1.049 616 K CA 2.151 58.339 56.287 -0.166 0.000 0.931 616 K CB -0.234 32.285 32.500 0.031 0.000 0.714 616 K HN 0.965 nan 8.250 nan 0.000 0.440 617 W N 0.335 121.643 121.300 0.014 0.000 2.961 617 W HA 0.058 4.713 4.660 -0.007 0.000 0.240 617 W C 0.634 177.162 176.519 0.015 0.000 1.305 617 W CA 0.171 57.524 57.345 0.013 0.000 1.465 617 W CB -0.384 29.082 29.460 0.011 0.000 1.135 617 W HN -0.116 nan 8.180 nan 0.000 0.688 618 L N 0.806 121.889 121.223 -0.233 0.000 2.693 618 L HA 0.315 4.652 4.340 -0.006 0.000 0.235 618 L C 2.669 179.492 176.870 -0.079 0.000 1.127 618 L CA -0.193 54.571 54.840 -0.128 0.000 0.914 618 L CB -0.511 41.413 42.059 -0.225 0.000 1.193 618 L HN 0.002 nan 8.230 nan 0.000 0.502 619 R N 1.837 122.293 120.500 -0.074 0.000 2.097 619 R HA -0.237 4.099 4.340 -0.006 0.000 0.236 619 R C 2.151 178.441 176.300 -0.017 0.000 1.135 619 R CA 2.445 58.517 56.100 -0.047 0.000 0.934 619 R CB -0.117 30.163 30.300 -0.033 0.000 0.846 619 R HN 0.576 nan 8.270 nan 0.000 0.431 620 E N -0.165 120.039 120.200 0.007 0.000 2.150 620 E HA -0.136 4.210 4.350 -0.006 0.000 0.193 620 E C 1.876 178.487 176.600 0.018 0.000 0.985 620 E CA 0.982 57.391 56.400 0.015 0.000 0.814 620 E CB -0.255 29.461 29.700 0.026 0.000 0.752 620 E HN 0.443 nan 8.360 nan 0.000 0.466 621 A N 2.168 125.002 122.820 0.023 0.000 1.883 621 A HA -0.153 4.163 4.320 -0.006 0.000 0.217 621 A C 2.306 179.902 177.584 0.019 0.000 1.186 621 A CA 1.417 53.472 52.037 0.030 0.000 0.624 621 A CB -0.505 18.517 19.000 0.038 0.000 0.822 621 A HN 0.254 nan 8.150 nan 0.000 0.444 622 I N 0.113 120.680 120.570 -0.006 0.000 2.163 622 I HA -0.227 3.940 4.170 -0.006 0.000 0.243 622 I C 2.370 178.477 176.117 -0.017 0.000 1.085 622 I CA 1.728 63.014 61.300 -0.024 0.000 1.347 622 I CB -1.560 36.407 38.000 -0.055 0.000 1.044 622 I HN 0.484 nan 8.210 nan 0.000 0.408 623 E N -0.029 120.164 120.200 -0.012 0.000 2.153 623 E HA -0.162 4.184 4.350 -0.006 0.000 0.194 623 E C 2.061 178.663 176.600 0.003 0.000 0.988 623 E CA 1.658 58.054 56.400 -0.008 0.000 0.811 623 E CB 0.003 29.700 29.700 -0.006 0.000 0.746 623 E HN 0.487 nan 8.360 nan 0.000 0.466 624 T N 0.881 115.443 114.554 0.014 0.000 2.701 624 T HA -0.144 4.202 4.350 -0.006 0.000 0.263 624 T C 2.050 176.769 174.700 0.032 0.000 1.040 624 T CA 1.204 63.319 62.100 0.025 0.000 1.147 624 T CB -0.308 68.579 68.868 0.032 0.000 0.865 624 T HN 0.241 nan 8.240 nan 0.000 0.426 625 A N 1.413 124.256 122.820 0.039 0.000 1.873 625 A HA -0.123 4.194 4.320 -0.006 0.000 0.218 625 A C 2.314 179.891 177.584 -0.010 0.000 1.193 625 A CA 1.626 53.683 52.037 0.034 0.000 0.629 625 A CB -1.057 17.988 19.000 0.075 0.000 0.826 625 A HN 0.517 nan 8.150 nan 0.000 0.447 626 I N -0.490 120.068 120.570 -0.019 0.000 2.151 626 I HA -0.326 3.840 4.170 -0.006 0.000 0.243 626 I C 2.307 178.407 176.117 -0.028 0.000 1.080 626 I CA 2.157 63.435 61.300 -0.037 0.000 1.339 626 I CB -0.482 37.496 38.000 -0.037 0.000 1.039 626 I HN 0.434 nan 8.210 nan 0.000 0.409 627 D N 0.433 120.831 120.400 -0.004 0.000 2.182 627 D HA -0.131 4.506 4.640 -0.006 0.000 0.201 627 D C 1.724 178.049 176.300 0.041 0.000 0.986 627 D CA 1.336 55.344 54.000 0.013 0.000 0.847 627 D CB -0.062 40.753 40.800 0.026 0.000 0.942 627 D HN 0.326 nan 8.370 nan 0.000 0.467 628 G N -0.559 108.281 108.800 0.068 0.000 3.609 628 G HA2 0.066 4.022 3.960 -0.006 0.000 0.280 628 G HA3 0.066 4.022 3.960 -0.006 0.000 0.280 628 G C 1.020 175.943 174.900 0.037 0.000 1.155 628 G CA -0.341 44.874 45.100 0.192 0.000 0.876 628 G HN 0.205 nan 8.290 nan 0.000 0.535 629 I N 1.468 121.984 120.570 -0.090 0.000 2.335 629 I HA -0.179 3.988 4.170 -0.006 0.000 0.251 629 I C 2.621 178.592 176.117 -0.244 0.000 1.129 629 I CA 1.549 62.751 61.300 -0.164 0.000 1.402 629 I CB 0.107 38.026 38.000 -0.135 0.000 1.069 629 I HN 0.518 nan 8.210 nan 0.000 0.424 630 E N -0.841 119.139 120.200 -0.367 0.000 2.333 630 E HA -0.223 4.124 4.350 -0.006 0.000 0.198 630 E C 1.597 177.862 176.600 -0.559 0.000 1.007 630 E CA 1.274 57.367 56.400 -0.511 0.000 0.845 630 E CB -0.574 28.724 29.700 -0.671 0.000 0.766 630 E HN 0.549 nan 8.360 nan 0.000 0.507 631 F N 0.611 120.473 119.950 -0.148 0.000 2.727 631 F HA 0.296 4.819 4.527 -0.006 0.000 0.302 631 F C 1.048 176.713 175.800 -0.224 0.000 1.097 631 F CA -0.484 57.429 58.000 -0.144 0.000 1.330 631 F CB 0.258 39.190 39.000 -0.114 0.000 1.084 631 F HN -0.113 nan 8.300 nan 0.000 0.578 632 I N 0.000 120.434 120.570 -0.226 0.000 2.984 632 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 632 I CA 0.000 61.044 61.300 -0.426 0.000 1.566 632 I CB 0.000 37.568 38.000 -0.720 0.000 1.214 632 I HN 0.000 nan 8.210 nan 0.000 0.494