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 1qmz_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.876 176.094 -0.364 0.000 1.182 175 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 175 V CB 0.000 31.834 31.823 0.019 0.000 1.184 176 P HA 0.069 nan 4.420 nan 0.000 0.245 176 P C 0.884 177.903 177.300 -0.469 0.000 1.212 176 P CA 0.404 62.991 63.100 -0.854 0.000 0.774 176 P CB 0.602 32.054 31.700 -0.414 0.000 0.999 177 D N 0.220 120.424 120.400 -0.327 0.000 2.157 177 D HA -0.213 4.427 4.640 -0.000 0.000 0.191 177 D C 1.267 177.221 176.300 -0.577 0.000 1.004 177 D CA 1.630 55.384 54.000 -0.410 0.000 0.854 177 D CB -0.667 39.887 40.800 -0.410 0.000 0.936 177 D HN 0.330 nan 8.370 nan 0.000 0.446 178 Y N -1.059 119.259 120.300 0.029 0.000 2.458 178 Y HA 0.086 4.636 4.550 -0.000 0.000 0.254 178 Y C 1.947 177.968 175.900 0.202 0.000 1.120 178 Y CA -0.050 58.109 58.100 0.099 0.000 1.282 178 Y CB -0.060 38.464 38.460 0.106 0.000 1.109 178 Y HN 0.033 nan 8.280 nan 0.000 0.526 179 H N 0.770 119.918 119.070 0.130 0.000 2.267 179 H HA -0.186 4.370 4.556 -0.000 0.000 0.291 179 H C 1.900 177.309 175.328 0.136 0.000 1.094 179 H CA 2.005 58.125 56.048 0.119 0.000 1.227 179 H CB -0.204 29.604 29.762 0.077 0.000 1.351 179 H HN 0.233 nan 8.280 nan 0.000 0.483 180 E N 0.406 120.752 120.200 0.242 0.000 2.110 180 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 180 E C 1.903 178.632 176.600 0.215 0.000 0.988 180 E CA 0.995 57.515 56.400 0.200 0.000 0.804 180 E CB -0.224 29.549 29.700 0.122 0.000 0.745 180 E HN 0.539 nan 8.360 nan 0.000 0.458 181 D N 0.713 121.228 120.400 0.190 0.000 2.117 181 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 181 D C 2.173 178.603 176.300 0.216 0.000 0.987 181 D CA 0.648 54.761 54.000 0.189 0.000 0.829 181 D CB -0.281 40.640 40.800 0.201 0.000 0.961 181 D HN 0.188 nan 8.370 nan 0.000 0.460 182 I N 0.212 120.916 120.570 0.224 0.000 2.179 182 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 182 I C 2.398 178.606 176.117 0.153 0.000 1.088 182 I CA 1.179 62.593 61.300 0.189 0.000 1.357 182 I CB -0.263 37.818 38.000 0.134 0.000 1.051 182 I HN 0.081 nan 8.210 nan 0.000 0.409 183 H N 0.802 119.928 119.070 0.094 0.000 2.265 183 H HA -0.205 4.351 4.556 -0.000 0.000 0.295 183 H C 2.266 177.689 175.328 0.158 0.000 1.084 183 H CA 2.672 58.779 56.048 0.099 0.000 1.261 183 H CB -0.354 29.483 29.762 0.125 0.000 1.360 183 H HN 0.139 nan 8.280 nan 0.000 0.487 184 T N -0.173 114.476 114.554 0.158 0.000 2.665 184 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 184 T C 1.632 176.391 174.700 0.098 0.000 1.035 184 T CA 1.735 63.903 62.100 0.113 0.000 1.151 184 T CB -0.767 68.203 68.868 0.171 0.000 0.862 184 T HN 0.450 nan 8.240 nan 0.000 0.438 185 Y N 1.692 122.002 120.300 0.017 0.000 2.181 185 Y HA -0.034 4.516 4.550 -0.000 0.000 0.288 185 Y C 2.013 177.914 175.900 0.002 0.000 1.146 185 Y CA 0.950 59.059 58.100 0.015 0.000 1.164 185 Y CB -0.587 37.887 38.460 0.023 0.000 0.982 185 Y HN 0.148 nan 8.280 nan 0.000 0.515 186 L N -0.345 120.790 121.223 -0.146 0.000 2.083 186 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 186 L C 2.627 179.507 176.870 0.017 0.000 1.083 186 L CA 1.180 55.907 54.840 -0.187 0.000 0.752 186 L CB -0.578 41.270 42.059 -0.353 0.000 0.899 186 L HN 0.094 nan 8.230 nan 0.000 0.433 187 R N 0.214 120.727 120.500 0.020 0.000 2.120 187 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 187 R C 2.074 178.372 176.300 -0.003 0.000 1.123 187 R CA 1.482 57.600 56.100 0.030 0.000 0.975 187 R CB -0.405 29.863 30.300 -0.053 0.000 0.866 187 R HN 0.555 nan 8.270 nan 0.000 0.446 188 E N -0.167 120.002 120.200 -0.053 0.000 2.112 188 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 188 E C 1.605 178.129 176.600 -0.128 0.000 0.979 188 E CA 0.563 56.925 56.400 -0.064 0.000 0.814 188 E CB 0.190 29.879 29.700 -0.018 0.000 0.762 188 E HN 0.031 nan 8.360 nan 0.000 0.460 189 M N 1.458 120.899 119.600 -0.264 0.000 2.288 189 M HA -0.079 4.401 4.480 -0.000 0.000 0.266 189 M C 2.077 178.324 176.300 -0.089 0.000 1.072 189 M CA 1.340 56.498 55.300 -0.236 0.000 1.132 189 M CB -0.878 31.466 32.600 -0.426 0.000 1.386 189 M HN 0.268 nan 8.290 nan 0.000 0.432 190 E N 0.041 120.228 120.200 -0.023 0.000 2.110 190 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 190 E C 1.844 178.454 176.600 0.016 0.000 0.988 190 E CA 1.473 57.895 56.400 0.037 0.000 0.804 190 E CB -0.639 29.122 29.700 0.102 0.000 0.745 190 E HN 0.257 nan 8.360 nan 0.000 0.458 191 V N 1.387 121.304 119.914 0.004 0.000 2.427 191 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 191 V C 2.219 178.314 176.094 0.001 0.000 1.051 191 V CA 1.949 64.253 62.300 0.006 0.000 1.048 191 V CB -0.359 31.469 31.823 0.008 0.000 0.666 191 V HN 0.258 nan 8.190 nan 0.000 0.456 192 K N -1.320 119.074 120.400 -0.010 0.000 2.262 192 K HA 0.009 4.329 4.320 -0.000 0.000 0.200 192 K C 1.762 178.359 176.600 -0.004 0.000 1.049 192 K CA 0.990 57.272 56.287 -0.008 0.000 0.979 192 K CB -0.086 32.404 32.500 -0.017 0.000 0.773 192 K HN 0.397 nan 8.250 nan 0.000 0.474 193 C N 1.426 120.725 119.300 -0.002 0.000 2.697 193 C HA 0.150 4.610 4.460 -0.000 0.000 0.267 193 C C 0.835 175.841 174.990 0.026 0.000 1.278 193 C CA -0.591 58.433 59.018 0.010 0.000 1.708 193 C CB -0.894 26.852 27.740 0.011 0.000 1.860 193 C HN 0.211 nan 8.230 nan 0.000 0.589 194 K N 2.239 122.654 120.400 0.024 0.000 2.368 194 K HA 0.271 4.590 4.320 -0.000 0.000 0.282 194 K C -2.441 174.181 176.600 0.038 0.000 1.035 194 K CA -1.040 55.268 56.287 0.035 0.000 0.973 194 K CB 0.172 32.689 32.500 0.028 0.000 0.957 194 K HN 0.049 nan 8.250 nan 0.000 0.474 195 P HA 0.009 nan 4.420 nan 0.000 0.270 195 P C -1.423 175.929 177.300 0.086 0.000 1.223 195 P CA -0.205 62.940 63.100 0.076 0.000 0.785 195 P CB 0.305 32.093 31.700 0.146 0.000 0.923 196 K N 0.898 121.357 120.400 0.098 0.000 2.297 196 K HA 0.190 4.510 4.320 -0.000 0.000 0.286 196 K C 0.570 177.257 176.600 0.145 0.000 1.053 196 K CA -0.559 55.784 56.287 0.093 0.000 0.940 196 K CB 0.381 32.922 32.500 0.069 0.000 1.019 196 K HN 0.000 nan 8.250 nan 0.000 0.475 197 V N 3.393 123.339 119.914 0.054 0.000 2.324 197 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 197 V C 1.776 177.842 176.094 -0.046 0.000 1.060 197 V CA 2.339 64.636 62.300 -0.004 0.000 1.042 197 V CB -0.543 31.244 31.823 -0.060 0.000 0.650 197 V HN 1.101 nan 8.190 nan 0.000 0.450 198 G N -1.659 107.127 108.800 -0.025 0.000 3.609 198 G HA2 0.031 3.990 3.960 -0.000 0.000 0.280 198 G HA3 0.031 3.990 3.960 -0.000 0.000 0.280 198 G C 0.902 175.784 174.900 -0.030 0.000 1.155 198 G CA 0.278 45.341 45.100 -0.062 0.000 0.876 198 G HN 0.664 nan 8.290 nan 0.000 0.535 199 Y N -0.453 119.834 120.300 -0.021 0.000 2.207 199 Y HA -0.135 4.415 4.550 -0.000 0.000 0.287 199 Y C 2.257 178.151 175.900 -0.010 0.000 1.156 199 Y CA 1.431 59.521 58.100 -0.016 0.000 1.182 199 Y CB -0.392 38.062 38.460 -0.011 0.000 0.979 199 Y HN 0.205 nan 8.280 nan 0.000 0.521 200 M N 1.390 120.759 119.600 -0.385 0.000 2.149 200 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 200 M C 2.255 178.523 176.300 -0.054 0.000 1.064 200 M CA 1.674 56.843 55.300 -0.219 0.000 1.102 200 M CB -0.686 31.700 32.600 -0.357 0.000 1.369 200 M HN 0.286 nan 8.290 nan 0.000 0.408 201 K N 0.117 120.476 120.400 -0.069 0.000 2.160 201 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 201 K C 1.032 177.633 176.600 0.002 0.000 1.047 201 K CA 1.282 57.549 56.287 -0.033 0.000 0.930 201 K CB -0.079 32.395 32.500 -0.042 0.000 0.720 201 K HN 0.255 nan 8.250 nan 0.000 0.450 202 K N 0.927 121.346 120.400 0.032 0.000 2.404 202 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 202 K C 0.414 177.047 176.600 0.054 0.000 1.023 202 K CA 0.176 56.487 56.287 0.040 0.000 1.094 202 K CB 0.368 32.897 32.500 0.047 0.000 0.841 202 K HN 0.172 nan 8.250 nan 0.000 0.523 203 Q N 1.717 121.561 119.800 0.074 0.000 2.294 203 Q HA 0.119 4.459 4.340 -0.000 0.000 0.257 203 Q C -1.518 174.508 176.000 0.045 0.000 0.955 203 Q CA -1.414 54.435 55.803 0.077 0.000 0.936 203 Q CB 1.234 30.047 28.738 0.126 0.000 1.188 203 Q HN 0.007 nan 8.270 nan 0.000 0.420 204 P HA -0.071 nan 4.420 nan 0.000 0.222 204 P C 0.312 177.626 177.300 0.024 0.000 1.153 204 P CA 0.966 64.080 63.100 0.023 0.000 0.798 204 P CB 0.633 32.344 31.700 0.017 0.000 0.796 205 D N -0.482 119.938 120.400 0.033 0.000 2.474 205 D HA 0.151 4.791 4.640 -0.000 0.000 0.213 205 D C 0.700 177.023 176.300 0.037 0.000 1.120 205 D CA -0.151 53.868 54.000 0.031 0.000 0.836 205 D CB 0.300 41.120 40.800 0.032 0.000 1.019 205 D HN 0.216 nan 8.370 nan 0.000 0.507 206 I N -1.529 119.071 120.570 0.050 0.000 2.785 206 I HA 0.650 4.820 4.170 -0.000 0.000 0.302 206 I C -0.221 175.924 176.117 0.047 0.000 1.069 206 I CA -0.819 60.514 61.300 0.056 0.000 1.045 206 I CB 2.181 40.231 38.000 0.083 0.000 1.236 206 I HN -0.198 nan 8.210 nan 0.000 0.429 207 T N -0.817 113.760 114.554 0.038 0.000 2.910 207 T HA 0.386 4.736 4.350 -0.000 0.000 0.287 207 T C 0.568 175.277 174.700 0.016 0.000 1.050 207 T CA -0.813 61.297 62.100 0.015 0.000 1.011 207 T CB 1.416 70.290 68.868 0.009 0.000 1.195 207 T HN 0.615 nan 8.240 nan 0.000 0.540 208 N N 0.543 119.237 118.700 -0.011 0.000 2.223 208 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 208 N C 1.996 177.525 175.510 0.031 0.000 1.016 208 N CA 1.344 54.391 53.050 -0.005 0.000 0.863 208 N CB -0.533 37.940 38.487 -0.024 0.000 0.983 208 N HN 0.652 nan 8.380 nan 0.000 0.429 209 S N 0.684 116.399 115.700 0.024 0.000 2.368 209 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 209 S C 1.936 176.567 174.600 0.052 0.000 1.029 209 S CA 0.819 59.041 58.200 0.036 0.000 0.988 209 S CB -0.010 63.199 63.200 0.015 0.000 0.838 209 S HN 0.215 nan 8.310 nan 0.000 0.462 210 M N 0.648 120.276 119.600 0.046 0.000 2.229 210 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 210 M C 2.463 178.809 176.300 0.076 0.000 1.063 210 M CA 1.280 56.612 55.300 0.054 0.000 1.114 210 M CB -0.387 32.241 32.600 0.047 0.000 1.387 210 M HN 0.307 nan 8.290 nan 0.000 0.420 211 R N 1.019 121.569 120.500 0.084 0.000 2.075 211 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 211 R C 2.216 178.580 176.300 0.107 0.000 1.126 211 R CA 1.597 57.760 56.100 0.105 0.000 0.963 211 R CB -0.277 30.089 30.300 0.110 0.000 0.858 211 R HN 0.338 nan 8.270 nan 0.000 0.435 212 A N 1.216 124.097 122.820 0.103 0.000 1.908 212 A HA -0.171 4.148 4.320 -0.000 0.000 0.218 212 A C 2.167 179.828 177.584 0.127 0.000 1.181 212 A CA 1.557 53.667 52.037 0.120 0.000 0.627 212 A CB -0.512 18.583 19.000 0.158 0.000 0.818 212 A HN 0.395 nan 8.150 nan 0.000 0.445 213 I N -1.091 119.550 120.570 0.118 0.000 2.252 213 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 213 I C 2.420 178.639 176.117 0.169 0.000 1.102 213 I CA 1.095 62.470 61.300 0.125 0.000 1.385 213 I CB -0.215 37.835 38.000 0.083 0.000 1.064 213 I HN 0.426 nan 8.210 nan 0.000 0.414 214 L N 0.507 121.826 121.223 0.159 0.000 1.989 214 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 214 L C 2.411 179.439 176.870 0.264 0.000 1.071 214 L CA 1.898 56.876 54.840 0.229 0.000 0.749 214 L CB -0.484 41.680 42.059 0.174 0.000 0.890 214 L HN -0.026 nan 8.230 nan 0.000 0.431 215 V N -0.107 119.904 119.914 0.161 0.000 2.407 215 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 215 V C 2.299 178.446 176.094 0.088 0.000 1.055 215 V CA 2.025 64.382 62.300 0.095 0.000 1.049 215 V CB -0.866 30.983 31.823 0.044 0.000 0.662 215 V HN 0.620 nan 8.190 nan 0.000 0.455 216 D N -1.283 119.187 120.400 0.117 0.000 2.117 216 D HA -0.269 4.371 4.640 -0.000 0.000 0.197 216 D C 1.895 178.292 176.300 0.160 0.000 0.987 216 D CA 1.442 55.509 54.000 0.111 0.000 0.829 216 D CB -0.213 40.661 40.800 0.123 0.000 0.961 216 D HN 0.559 nan 8.370 nan 0.000 0.460 217 W N 0.720 122.047 121.300 0.046 0.000 2.363 217 W HA -0.053 4.606 4.660 -0.000 0.000 0.296 217 W C 1.510 178.068 176.519 0.065 0.000 1.212 217 W CA 1.098 58.475 57.345 0.054 0.000 1.260 217 W CB -0.208 29.285 29.460 0.055 0.000 1.131 217 W HN 0.035 nan 8.180 nan 0.000 0.530 218 L N -0.366 120.782 121.223 -0.125 0.000 2.156 218 L HA -0.172 4.167 4.340 -0.000 0.000 0.208 218 L C 2.268 179.028 176.870 -0.183 0.000 1.095 218 L CA 0.714 55.379 54.840 -0.290 0.000 0.770 218 L CB -1.115 40.886 42.059 -0.098 0.000 0.914 218 L HN -0.170 nan 8.230 nan 0.000 0.439 219 V N 0.217 120.081 119.914 -0.082 0.000 2.282 219 V HA -0.314 3.805 4.120 -0.000 0.000 0.249 219 V C 2.390 178.453 176.094 -0.052 0.000 1.057 219 V CA 2.016 64.294 62.300 -0.037 0.000 1.032 219 V CB -0.540 31.288 31.823 0.007 0.000 0.645 219 V HN 0.491 nan 8.190 nan 0.000 0.447 220 E N -0.177 119.974 120.200 -0.081 0.000 2.072 220 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 220 E C 2.277 178.793 176.600 -0.140 0.000 0.985 220 E CA 1.422 57.773 56.400 -0.081 0.000 0.801 220 E CB -0.271 29.399 29.700 -0.049 0.000 0.750 220 E HN 0.469 nan 8.360 nan 0.000 0.452 221 V N 1.213 120.934 119.914 -0.321 0.000 2.332 221 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 221 V C 2.397 178.483 176.094 -0.014 0.000 1.055 221 V CA 2.043 64.201 62.300 -0.237 0.000 1.038 221 V CB -1.104 30.395 31.823 -0.540 0.000 0.651 221 V HN 0.413 nan 8.190 nan 0.000 0.450 222 G N -0.306 108.465 108.800 -0.047 0.000 2.459 222 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 222 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 222 G C 1.468 176.397 174.900 0.048 0.000 1.183 222 G CA 0.861 45.979 45.100 0.030 0.000 0.776 222 G HN 0.491 nan 8.290 nan 0.000 0.552 223 E N 0.456 120.666 120.200 0.015 0.000 2.051 223 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 223 E C 2.336 178.919 176.600 -0.029 0.000 0.991 223 E CA 1.329 57.733 56.400 0.006 0.000 0.799 223 E CB -0.365 29.337 29.700 0.003 0.000 0.748 223 E HN 0.540 nan 8.360 nan 0.000 0.449 224 E N 0.140 120.303 120.200 -0.061 0.000 2.058 224 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 224 E C 1.301 177.699 176.600 -0.337 0.000 0.997 224 E CA 1.219 57.503 56.400 -0.193 0.000 0.801 224 E CB -0.272 29.307 29.700 -0.200 0.000 0.746 224 E HN 0.324 nan 8.360 nan 0.000 0.450 225 Y N 0.082 120.348 120.300 -0.056 0.000 2.461 225 Y HA 0.277 4.827 4.550 -0.000 0.000 0.277 225 Y C 0.044 175.932 175.900 -0.019 0.000 1.182 225 Y CA 0.184 58.252 58.100 -0.053 0.000 1.276 225 Y CB 0.225 38.627 38.460 -0.097 0.000 1.087 225 Y HN -0.108 nan 8.280 nan 0.000 0.519 226 K N 0.463 120.902 120.400 0.064 0.000 3.096 226 K HA -0.208 4.112 4.320 -0.000 0.000 0.266 226 K C -0.710 175.949 176.600 0.099 0.000 1.043 226 K CA 0.198 56.522 56.287 0.062 0.000 0.758 226 K CB -1.939 30.583 32.500 0.036 0.000 1.260 226 K HN 0.339 nan 8.250 nan 0.000 0.481 227 L N 0.926 122.217 121.223 0.114 0.000 2.439 227 L HA 0.165 4.505 4.340 -0.000 0.000 0.261 227 L C 1.284 178.216 176.870 0.103 0.000 1.153 227 L CA -0.860 54.048 54.840 0.114 0.000 0.808 227 L CB 0.433 42.561 42.059 0.116 0.000 1.126 227 L HN 0.103 nan 8.230 nan 0.000 0.460 228 Q N 1.120 120.981 119.800 0.102 0.000 2.432 228 Q HA 0.011 4.351 4.340 -0.000 0.000 0.264 228 Q C 0.670 176.747 176.000 0.130 0.000 1.035 228 Q CA -0.005 55.863 55.803 0.108 0.000 0.908 228 Q CB 0.406 29.199 28.738 0.091 0.000 1.280 228 Q HN 0.461 nan 8.270 nan 0.000 0.455 229 N N 1.526 120.325 118.700 0.165 0.000 2.205 229 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 229 N C 1.426 177.087 175.510 0.252 0.000 1.015 229 N CA 1.203 54.386 53.050 0.221 0.000 0.862 229 N CB 0.073 38.721 38.487 0.268 0.000 0.986 229 N HN 0.574 nan 8.380 nan 0.000 0.429 230 E N 0.378 120.668 120.200 0.151 0.000 2.106 230 E HA -0.066 4.283 4.350 -0.000 0.000 0.192 230 E C 1.513 178.178 176.600 0.107 0.000 0.984 230 E CA 1.410 57.869 56.400 0.098 0.000 0.806 230 E CB -0.384 29.343 29.700 0.046 0.000 0.750 230 E HN 0.211 nan 8.360 nan 0.000 0.458 231 T N 1.536 116.149 114.554 0.098 0.000 2.788 231 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 231 T C 1.733 176.438 174.700 0.009 0.000 1.044 231 T CA 1.135 63.274 62.100 0.065 0.000 1.139 231 T CB -0.305 68.614 68.868 0.085 0.000 0.867 231 T HN 0.179 nan 8.240 nan 0.000 0.454 232 L N 0.200 121.445 121.223 0.036 0.000 1.994 232 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 232 L C 2.453 179.268 176.870 -0.092 0.000 1.071 232 L CA 2.012 56.833 54.840 -0.032 0.000 0.745 232 L CB -0.461 41.579 42.059 -0.032 0.000 0.892 232 L HN 0.336 nan 8.230 nan 0.000 0.431 233 H N -0.417 118.611 119.070 -0.070 0.000 2.422 233 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 233 H C 2.201 177.419 175.328 -0.183 0.000 1.098 233 H CA 1.679 57.672 56.048 -0.091 0.000 1.315 233 H CB -0.044 29.682 29.762 -0.060 0.000 1.382 233 H HN 0.292 nan 8.280 nan 0.000 0.523 234 L N -0.627 120.512 121.223 -0.141 0.000 2.044 234 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 234 L C 2.723 179.055 176.870 -0.897 0.000 1.075 234 L CA 0.886 55.429 54.840 -0.495 0.000 0.747 234 L CB -0.489 41.283 42.059 -0.479 0.000 0.903 234 L HN 0.318 nan 8.230 nan 0.000 0.435 235 A N -0.269 122.207 122.820 -0.574 0.000 1.940 235 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 235 A C 2.333 179.771 177.584 -0.243 0.000 1.176 235 A CA 1.839 53.630 52.037 -0.410 0.000 0.631 235 A CB -0.813 18.088 19.000 -0.165 0.000 0.814 235 A HN 0.205 nan 8.150 nan 0.000 0.446 236 V N 1.251 121.050 119.914 -0.192 0.000 2.307 236 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 236 V C 2.561 178.622 176.094 -0.055 0.000 1.045 236 V CA 2.086 64.333 62.300 -0.089 0.000 1.024 236 V CB -0.986 30.782 31.823 -0.091 0.000 0.651 236 V HN 0.799 nan 8.190 nan 0.000 0.449 237 N N -0.095 118.543 118.700 -0.105 0.000 2.104 237 N HA -0.235 4.505 4.740 -0.000 0.000 0.190 237 N C 1.950 177.512 175.510 0.087 0.000 1.024 237 N CA 1.977 55.016 53.050 -0.018 0.000 0.853 237 N CB -0.202 38.254 38.487 -0.051 0.000 1.008 237 N HN 0.507 nan 8.380 nan 0.000 0.424 238 Y N 1.178 121.460 120.300 -0.031 0.000 2.242 238 Y HA 0.025 4.574 4.550 -0.000 0.000 0.291 238 Y C 2.482 178.374 175.900 -0.014 0.000 1.137 238 Y CA 0.110 58.184 58.100 -0.043 0.000 1.181 238 Y CB -0.802 37.604 38.460 -0.090 0.000 0.989 238 Y HN 0.036 nan 8.280 nan 0.000 0.527 239 I N 0.109 120.752 120.570 0.123 0.000 2.179 239 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 239 I C 1.877 178.048 176.117 0.090 0.000 1.088 239 I CA 1.666 63.018 61.300 0.087 0.000 1.357 239 I CB -0.308 37.732 38.000 0.066 0.000 1.051 239 I HN 0.089 nan 8.210 nan 0.000 0.409 240 D N 0.425 120.876 120.400 0.084 0.000 2.219 240 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 240 D C 2.329 178.565 176.300 -0.106 0.000 0.970 240 D CA 0.959 54.986 54.000 0.044 0.000 0.851 240 D CB -0.123 40.798 40.800 0.202 0.000 0.943 240 D HN 0.325 nan 8.370 nan 0.000 0.488 241 R N -0.507 119.991 120.500 -0.002 0.000 2.075 241 R HA -0.006 4.334 4.340 -0.000 0.000 0.226 241 R C 2.182 178.448 176.300 -0.057 0.000 1.114 241 R CA 0.440 56.525 56.100 -0.025 0.000 0.972 241 R CB -0.366 29.954 30.300 0.035 0.000 0.869 241 R HN 0.118 nan 8.270 nan 0.000 0.437 242 F N 1.532 121.402 119.950 -0.134 0.000 2.102 242 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 242 F C 1.775 177.452 175.800 -0.206 0.000 1.105 242 F CA 1.481 59.396 58.000 -0.142 0.000 1.239 242 F CB -0.085 38.855 39.000 -0.101 0.000 0.991 242 F HN -0.099 nan 8.300 nan 0.000 0.474 243 L N -0.774 120.374 121.223 -0.125 0.000 2.265 243 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 243 L C 2.406 178.878 176.870 -0.664 0.000 1.117 243 L CA 0.944 55.567 54.840 -0.363 0.000 0.782 243 L CB -0.908 40.915 42.059 -0.394 0.000 0.914 243 L HN 0.105 nan 8.230 nan 0.000 0.441 244 S N -0.170 115.117 115.700 -0.688 0.000 2.399 244 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 244 S C 1.851 176.300 174.600 -0.251 0.000 1.022 244 S CA 1.705 59.651 58.200 -0.424 0.000 0.983 244 S CB -0.041 63.019 63.200 -0.234 0.000 0.803 244 S HN 0.647 nan 8.310 nan 0.000 0.480 245 S N -1.016 114.512 115.700 -0.285 0.000 2.701 245 S HA 0.432 4.902 4.470 -0.000 0.000 0.242 245 S C 0.076 174.506 174.600 -0.283 0.000 1.025 245 S CA -0.487 57.572 58.200 -0.234 0.000 1.016 245 S CB 0.302 63.379 63.200 -0.205 0.000 0.977 245 S HN 0.100 nan 8.310 nan 0.000 0.546 246 M N 2.668 122.047 119.600 -0.368 0.000 2.204 246 M HA 0.446 4.926 4.480 -0.000 0.000 0.293 246 M C -0.405 175.788 176.300 -0.179 0.000 0.994 246 M CA -0.359 54.725 55.300 -0.359 0.000 0.925 246 M CB 1.579 33.720 32.600 -0.765 0.000 1.577 246 M HN 0.248 nan 8.290 nan 0.000 0.439 247 S N 3.156 118.800 115.700 -0.094 0.000 2.528 247 S HA 0.599 5.069 4.470 -0.000 0.000 0.277 247 S C -0.589 174.019 174.600 0.013 0.000 1.297 247 S CA -0.356 57.831 58.200 -0.021 0.000 1.052 247 S CB 0.382 63.575 63.200 -0.013 0.000 0.917 247 S HN 0.519 nan 8.310 nan 0.000 0.492 248 V N 6.156 126.101 119.914 0.052 0.000 2.656 248 V HA 0.424 4.544 4.120 -0.000 0.000 0.307 248 V C 0.010 176.144 176.094 0.065 0.000 1.051 248 V CA -0.872 61.474 62.300 0.078 0.000 0.893 248 V CB 1.758 33.658 31.823 0.127 0.000 0.999 248 V HN 0.905 nan 8.190 nan 0.000 0.426 249 L N 4.350 125.608 121.223 0.057 0.000 2.436 249 L HA 0.400 4.739 4.340 -0.000 0.000 0.265 249 L C 2.002 178.906 176.870 0.055 0.000 1.168 249 L CA -0.345 54.525 54.840 0.049 0.000 0.815 249 L CB 0.614 42.699 42.059 0.042 0.000 1.109 249 L HN 0.829 nan 8.230 nan 0.000 0.462 250 R N 1.391 121.919 120.500 0.048 0.000 2.117 250 R HA -0.141 4.198 4.340 -0.000 0.000 0.243 250 R C 1.541 177.871 176.300 0.051 0.000 1.143 250 R CA 1.664 57.792 56.100 0.046 0.000 0.968 250 R CB -0.810 29.508 30.300 0.031 0.000 0.863 250 R HN 0.836 nan 8.270 nan 0.000 0.444 251 G N 0.714 109.547 108.800 0.055 0.000 2.509 251 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 251 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 251 G C 1.173 176.168 174.900 0.158 0.000 1.124 251 G CA 0.168 45.313 45.100 0.074 0.000 0.776 251 G HN 0.181 nan 8.290 nan 0.000 0.547 252 K N -0.315 120.156 120.400 0.118 0.000 2.355 252 K HA 0.248 4.568 4.320 -0.000 0.000 0.198 252 K C 1.909 178.521 176.600 0.019 0.000 1.039 252 K CA -0.372 55.966 56.287 0.086 0.000 1.075 252 K CB 0.255 32.785 32.500 0.050 0.000 0.870 252 K HN 0.292 nan 8.250 nan 0.000 0.540 253 L N 2.031 123.285 121.223 0.051 0.000 2.083 253 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 253 L C 2.324 179.202 176.870 0.013 0.000 1.083 253 L CA 1.916 56.779 54.840 0.038 0.000 0.752 253 L CB -0.403 41.693 42.059 0.061 0.000 0.899 253 L HN 0.214 nan 8.230 nan 0.000 0.433 254 Q N -1.288 118.533 119.800 0.035 0.000 2.224 254 Q HA -0.211 4.129 4.340 -0.000 0.000 0.203 254 Q C 2.158 178.122 176.000 -0.061 0.000 0.970 254 Q CA 1.490 57.307 55.803 0.022 0.000 0.865 254 Q CB -0.147 28.589 28.738 -0.003 0.000 0.922 254 Q HN 0.513 nan 8.270 nan 0.000 0.445 255 L N -0.218 120.787 121.223 -0.362 0.000 2.093 255 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 255 L C 2.012 178.666 176.870 -0.359 0.000 1.085 255 L CA 1.310 55.722 54.840 -0.713 0.000 0.755 255 L CB -0.460 40.940 42.059 -1.097 0.000 0.904 255 L HN 0.062 nan 8.230 nan 0.000 0.435 256 V N -0.089 119.665 119.914 -0.266 0.000 2.307 256 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 256 V C 2.625 178.589 176.094 -0.216 0.000 1.045 256 V CA 1.745 63.849 62.300 -0.326 0.000 1.024 256 V CB -1.618 30.030 31.823 -0.293 0.000 0.651 256 V HN 0.591 nan 8.190 nan 0.000 0.449 257 G N -0.390 108.369 108.800 -0.069 0.000 2.440 257 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.218 257 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.218 257 G C 1.689 176.642 174.900 0.088 0.000 1.154 257 G CA 1.684 46.818 45.100 0.057 0.000 0.767 257 G HN 0.484 nan 8.290 nan 0.000 0.552 258 T N 1.369 115.985 114.554 0.104 0.000 2.812 258 T HA 0.134 4.484 4.350 -0.000 0.000 0.264 258 T C 2.797 177.406 174.700 -0.151 0.000 1.042 258 T CA 1.290 63.452 62.100 0.103 0.000 1.140 258 T CB -0.258 68.710 68.868 0.167 0.000 0.870 258 T HN 0.360 nan 8.240 nan 0.000 0.445 259 A N 1.299 124.001 122.820 -0.197 0.000 1.968 259 A HA 0.303 4.623 4.320 -0.000 0.000 0.217 259 A C 2.580 180.024 177.584 -0.233 0.000 1.169 259 A CA 1.520 53.402 52.037 -0.257 0.000 0.638 259 A CB -0.884 17.959 19.000 -0.260 0.000 0.812 259 A HN 0.481 nan 8.150 nan 0.000 0.446 260 A N -1.123 121.599 122.820 -0.163 0.000 1.930 260 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 260 A C 2.106 179.670 177.584 -0.033 0.000 1.175 260 A CA 2.047 54.065 52.037 -0.031 0.000 0.627 260 A CB -0.427 18.581 19.000 0.013 0.000 0.815 260 A HN 0.460 nan 8.150 nan 0.000 0.443 261 M N -0.736 118.795 119.600 -0.116 0.000 2.175 261 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 261 M C 1.851 177.978 176.300 -0.288 0.000 1.063 261 M CA 1.278 56.511 55.300 -0.112 0.000 1.119 261 M CB -0.662 31.939 32.600 0.002 0.000 1.377 261 M HN 0.383 nan 8.290 nan 0.000 0.415 262 L N -0.535 120.265 121.223 -0.705 0.000 2.083 262 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 262 L C 1.957 178.667 176.870 -0.266 0.000 1.083 262 L CA 1.832 56.159 54.840 -0.855 0.000 0.752 262 L CB -0.631 40.865 42.059 -0.939 0.000 0.899 262 L HN 0.367 nan 8.230 nan 0.000 0.433 263 L N -0.822 120.318 121.223 -0.139 0.000 2.072 263 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 263 L C 2.647 179.623 176.870 0.176 0.000 1.079 263 L CA 1.042 55.877 54.840 -0.007 0.000 0.752 263 L CB -0.749 41.274 42.059 -0.059 0.000 0.906 263 L HN 0.340 nan 8.230 nan 0.000 0.436 264 A N -0.746 122.210 122.820 0.227 0.000 1.933 264 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 264 A C 2.478 180.171 177.584 0.182 0.000 1.175 264 A CA 1.988 54.159 52.037 0.223 0.000 0.628 264 A CB -0.568 18.421 19.000 -0.018 0.000 0.814 264 A HN 0.379 nan 8.150 nan 0.000 0.444 265 S N 0.036 115.808 115.700 0.120 0.000 2.356 265 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 265 S C 1.915 176.598 174.600 0.138 0.000 1.032 265 S CA 1.724 60.014 58.200 0.150 0.000 1.005 265 S CB -0.277 63.060 63.200 0.228 0.000 0.867 265 S HN 0.648 nan 8.310 nan 0.000 0.449 266 K N 0.165 120.637 120.400 0.120 0.000 2.103 266 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 266 K C 1.830 178.514 176.600 0.141 0.000 1.048 266 K CA 1.369 57.720 56.287 0.106 0.000 0.930 266 K CB -0.256 32.294 32.500 0.083 0.000 0.716 266 K HN 0.356 nan 8.250 nan 0.000 0.444 267 F N 1.424 121.407 119.950 0.054 0.000 2.187 267 F HA -0.096 4.431 4.527 -0.000 0.000 0.295 267 F C 2.146 177.970 175.800 0.039 0.000 1.091 267 F CA 1.306 59.340 58.000 0.056 0.000 1.308 267 F CB 0.262 39.323 39.000 0.103 0.000 1.030 267 F HN -0.104 nan 8.300 nan 0.000 0.487 268 E N -0.088 120.222 120.200 0.183 0.000 2.389 268 E HA 0.062 4.412 4.350 -0.000 0.000 0.199 268 E C 0.221 176.827 176.600 0.010 0.000 0.978 268 E CA 0.147 56.591 56.400 0.073 0.000 0.912 268 E CB 0.041 29.861 29.700 0.201 0.000 0.907 268 E HN 0.179 nan 8.360 nan 0.000 0.494 269 E N 0.147 120.365 120.200 0.031 0.000 2.283 269 E HA 0.163 4.512 4.350 -0.000 0.000 0.271 269 E C 1.254 177.809 176.600 -0.075 0.000 1.031 269 E CA -0.267 56.139 56.400 0.011 0.000 0.868 269 E CB 1.184 30.926 29.700 0.071 0.000 1.094 269 E HN 0.137 nan 8.360 nan 0.000 0.401 270 I N 0.627 121.105 120.570 -0.153 0.000 2.252 270 I HA -0.215 3.954 4.170 -0.000 0.000 0.245 270 I C 0.199 175.984 176.117 -0.554 0.000 1.102 270 I CA 1.243 62.307 61.300 -0.392 0.000 1.385 270 I CB 0.006 37.692 38.000 -0.523 0.000 1.064 270 I HN 0.351 nan 8.210 nan 0.000 0.414 271 Y N 1.795 122.116 120.300 0.034 0.000 2.646 271 Y HA 0.384 4.934 4.550 -0.000 0.000 0.334 271 Y C -2.299 173.637 175.900 0.059 0.000 1.004 271 Y CA -3.239 54.886 58.100 0.042 0.000 1.301 271 Y CB -0.150 38.333 38.460 0.038 0.000 1.093 271 Y HN -0.040 nan 8.280 nan 0.000 0.530 272 P HA 0.189 nan 4.420 nan 0.000 0.271 272 P C -2.550 174.846 177.300 0.160 0.000 1.218 272 P CA -1.333 61.869 63.100 0.170 0.000 0.780 272 P CB 0.676 32.471 31.700 0.159 0.000 0.901 273 P HA 0.052 nan 4.420 nan 0.000 0.269 273 P C 0.121 177.467 177.300 0.076 0.000 1.217 273 P CA 0.026 63.074 63.100 -0.087 0.000 0.783 273 P CB 0.311 31.558 31.700 -0.754 0.000 0.898 274 E N 0.282 120.504 120.200 0.037 0.000 2.345 274 E HA 0.112 4.462 4.350 -0.000 0.000 0.259 274 E C 0.416 177.133 176.600 0.196 0.000 1.117 274 E CA -0.848 55.622 56.400 0.116 0.000 0.913 274 E CB 0.348 30.096 29.700 0.079 0.000 1.057 274 E HN 0.015 nan 8.360 nan 0.000 0.432 275 V N 1.496 121.537 119.914 0.211 0.000 2.343 275 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 275 V C 2.337 178.563 176.094 0.219 0.000 1.051 275 V CA 2.448 64.898 62.300 0.249 0.000 1.036 275 V CB -1.082 30.828 31.823 0.144 0.000 0.654 275 V HN 0.865 nan 8.190 nan 0.000 0.451 276 A N -0.293 122.614 122.820 0.146 0.000 1.972 276 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 276 A C 2.163 179.840 177.584 0.155 0.000 1.169 276 A CA 1.824 53.942 52.037 0.136 0.000 0.635 276 A CB -0.403 18.652 19.000 0.092 0.000 0.810 276 A HN 0.671 nan 8.150 nan 0.000 0.446 277 E N -1.151 119.107 120.200 0.097 0.000 2.072 277 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 277 E C 1.644 178.259 176.600 0.026 0.000 0.985 277 E CA 1.105 57.546 56.400 0.069 0.000 0.801 277 E CB -0.313 29.312 29.700 -0.125 0.000 0.750 277 E HN 0.692 nan 8.360 nan 0.000 0.452 278 F N 0.912 120.886 119.950 0.040 0.000 2.134 278 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 278 F C 2.394 178.286 175.800 0.154 0.000 1.097 278 F CA 0.829 58.858 58.000 0.049 0.000 1.264 278 F CB -0.567 38.439 39.000 0.010 0.000 1.001 278 F HN -0.145 nan 8.300 nan 0.000 0.479 279 V N -0.648 119.453 119.914 0.312 0.000 2.343 279 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 279 V C 2.085 178.328 176.094 0.249 0.000 1.051 279 V CA 2.065 64.522 62.300 0.262 0.000 1.036 279 V CB -1.069 30.880 31.823 0.210 0.000 0.654 279 V HN 0.452 nan 8.190 nan 0.000 0.451 280 Y N 2.072 122.456 120.300 0.140 0.000 2.128 280 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 280 Y C 2.320 178.324 175.900 0.174 0.000 1.154 280 Y CA 2.214 60.392 58.100 0.130 0.000 1.149 280 Y CB -0.466 38.061 38.460 0.111 0.000 0.976 280 Y HN 0.382 nan 8.280 nan 0.000 0.505 281 I N -0.805 119.757 120.570 -0.013 0.000 2.454 281 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 281 I C 2.000 178.230 176.117 0.190 0.000 1.156 281 I CA 1.896 63.185 61.300 -0.019 0.000 1.433 281 I CB -1.204 36.939 38.000 0.238 0.000 1.082 281 I HN 0.379 nan 8.210 nan 0.000 0.432 282 T N -2.675 112.014 114.554 0.226 0.000 3.160 282 T HA -0.006 4.344 4.350 -0.000 0.000 0.257 282 T C 0.828 175.510 174.700 -0.030 0.000 1.147 282 T CA 0.527 62.706 62.100 0.132 0.000 1.064 282 T CB -0.613 68.374 68.868 0.198 0.000 0.949 282 T HN 0.524 nan 8.240 nan 0.000 0.526 283 D N 1.638 121.997 120.400 -0.069 0.000 2.800 283 D HA -0.153 4.487 4.640 -0.000 0.000 0.232 283 D C -0.260 176.015 176.300 -0.041 0.000 1.137 283 D CA 1.110 55.061 54.000 -0.082 0.000 0.718 283 D CB -1.870 38.872 40.800 -0.096 0.000 1.084 283 D HN 0.573 nan 8.370 nan 0.000 0.432 284 D N -2.455 117.947 120.400 0.004 0.000 2.911 284 D HA -0.200 4.440 4.640 -0.000 0.000 0.227 284 D C 1.138 177.376 176.300 -0.104 0.000 1.164 284 D CA 1.391 55.390 54.000 -0.003 0.000 0.782 284 D CB -1.538 39.271 40.800 0.015 0.000 1.094 284 D HN 0.479 nan 8.370 nan 0.000 0.425 285 T N -1.363 113.065 114.554 -0.210 0.000 2.833 285 T HA -0.131 4.218 4.350 -0.000 0.000 0.269 285 T C 0.719 175.004 174.700 -0.691 0.000 1.054 285 T CA 1.190 62.994 62.100 -0.493 0.000 1.135 285 T CB 0.058 68.496 68.868 -0.716 0.000 0.869 285 T HN 0.280 nan 8.240 nan 0.000 0.466 286 Y N 0.647 120.951 120.300 0.007 0.000 2.598 286 Y HA 0.479 5.029 4.550 -0.000 0.000 0.340 286 Y C 0.824 176.742 175.900 0.031 0.000 1.038 286 Y CA -1.824 56.284 58.100 0.014 0.000 1.100 286 Y CB 0.787 39.256 38.460 0.016 0.000 1.281 286 Y HN -0.093 nan 8.280 nan 0.000 0.488 287 T N -2.549 112.115 114.554 0.183 0.000 2.824 287 T HA 0.216 4.566 4.350 -0.000 0.000 0.277 287 T C 1.133 175.912 174.700 0.131 0.000 0.975 287 T CA -0.662 61.512 62.100 0.124 0.000 0.966 287 T CB 1.152 70.071 68.868 0.086 0.000 1.054 287 T HN 0.778 nan 8.240 nan 0.000 0.533 288 K N 0.266 120.728 120.400 0.103 0.000 2.057 288 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 288 K C 2.183 178.822 176.600 0.066 0.000 1.049 288 K CA 1.296 57.638 56.287 0.092 0.000 0.931 288 K CB -0.226 32.323 32.500 0.081 0.000 0.714 288 K HN 0.461 nan 8.250 nan 0.000 0.440 289 K N 1.332 121.765 120.400 0.055 0.000 2.063 289 K HA -0.146 4.173 4.320 -0.000 0.000 0.208 289 K C 1.997 178.613 176.600 0.027 0.000 1.048 289 K CA 1.705 58.014 56.287 0.035 0.000 0.928 289 K CB -0.214 32.303 32.500 0.028 0.000 0.713 289 K HN 0.333 nan 8.250 nan 0.000 0.442 290 Q N -0.523 119.304 119.800 0.045 0.000 2.096 290 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 290 Q C 2.001 177.983 176.000 -0.031 0.000 0.982 290 Q CA 1.637 57.451 55.803 0.019 0.000 0.850 290 Q CB -0.063 28.721 28.738 0.075 0.000 0.901 290 Q HN 0.100 nan 8.270 nan 0.000 0.422 291 V N 0.594 120.506 119.914 -0.004 0.000 2.343 291 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 291 V C 2.052 178.114 176.094 -0.053 0.000 1.051 291 V CA 1.198 63.472 62.300 -0.045 0.000 1.036 291 V CB -0.352 31.481 31.823 0.017 0.000 0.654 291 V HN 0.289 nan 8.190 nan 0.000 0.451 292 L N -0.325 120.889 121.223 -0.016 0.000 2.093 292 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 292 L C 2.530 179.397 176.870 -0.004 0.000 1.085 292 L CA 1.761 56.597 54.840 -0.006 0.000 0.755 292 L CB -1.018 41.050 42.059 0.016 0.000 0.904 292 L HN 0.250 nan 8.230 nan 0.000 0.435 293 R N -1.690 118.799 120.500 -0.018 0.000 2.090 293 R HA -0.142 4.198 4.340 -0.000 0.000 0.228 293 R C 2.107 178.396 176.300 -0.019 0.000 1.110 293 R CA 1.279 57.364 56.100 -0.025 0.000 0.973 293 R CB -0.373 29.902 30.300 -0.042 0.000 0.869 293 R HN 0.217 nan 8.270 nan 0.000 0.440 294 M N 1.462 121.022 119.600 -0.067 0.000 2.213 294 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 294 M C 1.953 178.176 176.300 -0.129 0.000 1.062 294 M CA 1.664 56.894 55.300 -0.117 0.000 1.105 294 M CB -0.174 32.304 32.600 -0.202 0.000 1.385 294 M HN 0.082 nan 8.290 nan 0.000 0.417 295 E N -1.415 118.720 120.200 -0.109 0.000 2.058 295 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 295 E C 2.030 178.568 176.600 -0.104 0.000 0.997 295 E CA 1.836 58.157 56.400 -0.131 0.000 0.801 295 E CB -0.436 29.200 29.700 -0.106 0.000 0.746 295 E HN 0.803 nan 8.360 nan 0.000 0.450 296 H N -0.549 118.448 119.070 -0.122 0.000 2.353 296 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 296 H C 2.079 177.351 175.328 -0.093 0.000 1.090 296 H CA 1.558 57.546 56.048 -0.100 0.000 1.327 296 H CB 0.021 29.759 29.762 -0.040 0.000 1.383 296 H HN 0.249 nan 8.280 nan 0.000 0.508 297 L N -0.063 121.243 121.223 0.139 0.000 2.056 297 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 297 L C 2.229 179.159 176.870 0.101 0.000 1.078 297 L CA 1.080 56.006 54.840 0.144 0.000 0.749 297 L CB -0.550 41.604 42.059 0.159 0.000 0.901 297 L HN 0.235 nan 8.230 nan 0.000 0.433 298 V N -0.370 119.510 119.914 -0.057 0.000 2.295 298 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 298 V C 2.578 178.559 176.094 -0.188 0.000 1.049 298 V CA 2.029 64.266 62.300 -0.105 0.000 1.024 298 V CB -0.579 31.043 31.823 -0.335 0.000 0.648 298 V HN 0.415 nan 8.190 nan 0.000 0.447 299 L N -0.278 120.720 121.223 -0.375 0.000 2.043 299 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 299 L C 2.654 179.207 176.870 -0.528 0.000 1.075 299 L CA 1.937 56.362 54.840 -0.692 0.000 0.752 299 L CB -0.663 40.749 42.059 -1.079 0.000 0.891 299 L HN 0.369 nan 8.230 nan 0.000 0.432 300 K N -0.602 119.620 120.400 -0.296 0.000 2.025 300 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 300 K C 2.029 178.595 176.600 -0.057 0.000 1.049 300 K CA 1.205 57.425 56.287 -0.112 0.000 0.933 300 K CB -0.451 32.041 32.500 -0.014 0.000 0.714 300 K HN 0.100 nan 8.250 nan 0.000 0.438 301 V N 2.329 122.231 119.914 -0.019 0.000 2.392 301 V HA -0.197 3.922 4.120 -0.000 0.000 0.249 301 V C 2.056 178.119 176.094 -0.052 0.000 1.059 301 V CA 1.568 63.845 62.300 -0.038 0.000 1.051 301 V CB -0.454 31.331 31.823 -0.064 0.000 0.658 301 V HN 0.284 nan 8.190 nan 0.000 0.455 302 L N 0.807 121.986 121.223 -0.072 0.000 2.599 302 L HA 0.062 4.402 4.340 -0.000 0.000 0.230 302 L C 1.307 178.128 176.870 -0.081 0.000 1.141 302 L CA 0.779 55.558 54.840 -0.103 0.000 0.877 302 L CB -1.126 40.812 42.059 -0.201 0.000 1.009 302 L HN 0.682 nan 8.230 nan 0.000 0.447 303 T N -4.217 110.311 114.554 -0.043 0.000 3.946 303 T HA -0.337 4.013 4.350 -0.000 0.000 0.356 303 T C 0.447 175.254 174.700 0.177 0.000 0.758 303 T CA 0.712 62.855 62.100 0.073 0.000 1.911 303 T CB -2.735 66.164 68.868 0.053 0.000 1.835 303 T HN 0.360 nan 8.240 nan 0.000 0.807 304 F N -1.032 118.848 119.950 -0.117 0.000 2.987 304 F HA -0.179 4.347 4.527 -0.000 0.000 0.309 304 F C 0.715 176.435 175.800 -0.133 0.000 0.724 304 F CA 1.461 59.385 58.000 -0.127 0.000 1.079 304 F CB -1.398 37.551 39.000 -0.085 0.000 1.432 304 F HN 0.509 nan 8.300 nan 0.000 0.351 305 D N 1.887 122.274 120.400 -0.022 0.000 2.470 305 D HA 0.295 4.935 4.640 -0.000 0.000 0.226 305 D C 1.219 177.429 176.300 -0.150 0.000 1.196 305 D CA 0.074 54.049 54.000 -0.041 0.000 0.979 305 D CB 0.258 41.046 40.800 -0.020 0.000 1.059 305 D HN 0.333 nan 8.370 nan 0.000 0.515 306 L N 0.486 121.581 121.223 -0.213 0.000 2.638 306 L HA 0.184 4.524 4.340 -0.000 0.000 0.232 306 L C 1.495 178.064 176.870 -0.501 0.000 1.099 306 L CA 0.022 54.614 54.840 -0.414 0.000 0.883 306 L CB 0.313 42.048 42.059 -0.540 0.000 1.136 306 L HN 0.163 nan 8.230 nan 0.000 0.492 307 A N 1.462 124.077 122.820 -0.341 0.000 3.029 307 A HA 0.523 4.843 4.320 -0.000 0.000 0.251 307 A C 0.819 178.350 177.584 -0.088 0.000 1.749 307 A CA -0.049 51.852 52.037 -0.225 0.000 1.386 307 A CB -0.852 18.226 19.000 0.131 0.000 1.043 307 A HN 0.231 nan 8.150 nan 0.000 0.638 308 A N 1.392 124.161 122.820 -0.084 0.000 2.340 308 A HA 0.636 4.956 4.320 -0.000 0.000 0.268 308 A C -2.600 174.967 177.584 -0.028 0.000 1.100 308 A CA -1.502 50.519 52.037 -0.026 0.000 0.803 308 A CB 0.028 19.044 19.000 0.028 0.000 1.043 308 A HN 0.398 nan 8.150 nan 0.000 0.488 309 P HA 0.299 nan 4.420 nan 0.000 0.276 309 P C -0.122 177.202 177.300 0.040 0.000 1.230 309 P CA 0.194 63.280 63.100 -0.024 0.000 0.776 309 P CB 1.134 32.869 31.700 0.058 0.000 0.888 310 T N -1.470 113.083 114.554 -0.002 0.000 2.910 310 T HA 0.288 4.638 4.350 -0.000 0.000 0.287 310 T C 1.014 175.735 174.700 0.035 0.000 1.050 310 T CA -0.707 61.403 62.100 0.017 0.000 1.011 310 T CB 0.584 69.409 68.868 -0.072 0.000 1.195 310 T HN -0.058 nan 8.240 nan 0.000 0.540 311 V N 1.399 121.316 119.914 0.006 0.000 2.407 311 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 311 V C 2.814 178.793 176.094 -0.192 0.000 1.055 311 V CA 2.431 64.724 62.300 -0.011 0.000 1.049 311 V CB -1.216 30.630 31.823 0.039 0.000 0.662 311 V HN 0.986 nan 8.190 nan 0.000 0.455 312 N N 0.144 118.558 118.700 -0.477 0.000 2.104 312 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 312 N C 1.898 177.200 175.510 -0.346 0.000 1.024 312 N CA 1.817 54.600 53.050 -0.445 0.000 0.853 312 N CB -0.196 37.964 38.487 -0.545 0.000 1.008 312 N HN 0.566 nan 8.380 nan 0.000 0.424 313 Q N -1.542 118.065 119.800 -0.322 0.000 2.124 313 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 313 Q C 1.462 177.135 176.000 -0.545 0.000 0.977 313 Q CA 1.326 56.888 55.803 -0.400 0.000 0.850 313 Q CB -0.134 28.340 28.738 -0.439 0.000 0.901 313 Q HN 0.448 nan 8.270 nan 0.000 0.429 314 F N -0.074 119.637 119.950 -0.398 0.000 2.270 314 F HA -0.054 4.473 4.527 -0.000 0.000 0.295 314 F C 1.932 177.136 175.800 -0.994 0.000 1.087 314 F CA 0.562 58.183 58.000 -0.632 0.000 1.365 314 F CB -0.180 38.500 39.000 -0.535 0.000 1.056 314 F HN -0.010 nan 8.300 nan 0.000 0.506 315 L N -0.613 120.251 121.223 -0.599 0.000 1.990 315 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 315 L C 2.471 178.629 176.870 -1.186 0.000 1.072 315 L CA 1.856 56.204 54.840 -0.819 0.000 0.755 315 L CB -1.088 40.558 42.059 -0.689 0.000 0.889 315 L HN 0.113 nan 8.230 nan 0.000 0.432 316 T N -0.985 113.040 114.554 -0.882 0.000 2.737 316 T HA -0.259 4.091 4.350 -0.000 0.000 0.269 316 T C 1.866 176.384 174.700 -0.303 0.000 1.040 316 T CA 1.499 63.273 62.100 -0.543 0.000 1.142 316 T CB -0.092 68.586 68.868 -0.317 0.000 0.861 316 T HN 0.413 nan 8.240 nan 0.000 0.456 317 Q N -0.726 118.887 119.800 -0.313 0.000 2.049 317 Q HA -0.064 4.275 4.340 -0.000 0.000 0.198 317 Q C 2.158 178.154 176.000 -0.006 0.000 0.971 317 Q CA 1.215 56.934 55.803 -0.139 0.000 0.833 317 Q CB -0.226 28.441 28.738 -0.119 0.000 0.896 317 Q HN 0.535 nan 8.270 nan 0.000 0.434 318 Y N -0.023 120.134 120.300 -0.240 0.000 2.165 318 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 318 Y C 2.085 177.737 175.900 -0.414 0.000 1.155 318 Y CA 0.439 58.297 58.100 -0.403 0.000 1.164 318 Y CB -0.920 37.240 38.460 -0.500 0.000 0.978 318 Y HN 0.101 nan 8.280 nan 0.000 0.513 319 F N -0.318 119.476 119.950 -0.260 0.000 2.184 319 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 319 F C 2.230 178.031 175.800 0.002 0.000 1.076 319 F CA 0.615 58.530 58.000 -0.142 0.000 1.295 319 F CB -1.604 37.392 39.000 -0.008 0.000 1.026 319 F HN 0.075 nan 8.300 nan 0.000 0.494 320 L N -1.063 120.298 121.223 0.231 0.000 2.362 320 L HA -0.176 4.164 4.340 -0.000 0.000 0.219 320 L C 1.792 178.750 176.870 0.146 0.000 1.134 320 L CA 0.920 55.871 54.840 0.185 0.000 0.807 320 L CB -0.691 41.468 42.059 0.166 0.000 0.927 320 L HN 0.277 nan 8.230 nan 0.000 0.447 321 H N -0.016 119.072 119.070 0.031 0.000 2.536 321 H HA 0.121 4.677 4.556 -0.000 0.000 0.276 321 H C 0.148 175.540 175.328 0.108 0.000 1.019 321 H CA -0.236 55.829 56.048 0.028 0.000 1.159 321 H CB 0.188 29.922 29.762 -0.048 0.000 1.373 321 H HN 0.501 nan 8.280 nan 0.000 0.584 322 Q N 1.454 121.413 119.800 0.264 0.000 2.314 322 Q HA 0.133 4.473 4.340 -0.000 0.000 0.258 322 Q C -0.103 175.985 176.000 0.147 0.000 0.954 322 Q CA -0.231 55.744 55.803 0.286 0.000 0.890 322 Q CB 1.284 30.198 28.738 0.294 0.000 1.210 322 Q HN 0.084 nan 8.270 nan 0.000 0.410 323 Q N 3.529 123.399 119.800 0.117 0.000 2.314 323 Q HA 0.298 4.637 4.340 -0.000 0.000 0.259 323 Q C -2.264 173.764 176.000 0.046 0.000 0.951 323 Q CA -2.067 53.773 55.803 0.062 0.000 0.909 323 Q CB 0.709 29.474 28.738 0.046 0.000 1.236 323 Q HN 0.389 nan 8.270 nan 0.000 0.444 324 P HA 0.105 nan 4.420 nan 0.000 0.273 324 P C -0.973 176.350 177.300 0.038 0.000 1.248 324 P CA -0.344 62.773 63.100 0.030 0.000 0.817 324 P CB 0.221 31.930 31.700 0.015 0.000 0.995 325 A N 1.087 123.927 122.820 0.033 0.000 2.546 325 A HA 0.162 4.482 4.320 -0.000 0.000 0.243 325 A C 0.521 178.101 177.584 -0.007 0.000 1.063 325 A CA -0.033 52.020 52.037 0.027 0.000 0.757 325 A CB -0.740 18.272 19.000 0.021 0.000 0.991 325 A HN 0.657 nan 8.150 nan 0.000 0.503 326 N N 1.756 120.440 118.700 -0.027 0.000 2.448 326 N HA 0.157 4.897 4.740 -0.000 0.000 0.279 326 N C 0.934 176.361 175.510 -0.139 0.000 1.025 326 N CA -0.094 52.913 53.050 -0.072 0.000 0.898 326 N CB 1.493 39.948 38.487 -0.054 0.000 1.303 326 N HN 0.703 nan 8.380 nan 0.000 0.495 327 C N 3.599 122.779 119.300 -0.198 0.000 2.413 327 C HA -0.013 4.447 4.460 -0.000 0.000 0.276 327 C C 2.215 176.965 174.990 -0.399 0.000 1.248 327 C CA 0.598 59.422 59.018 -0.323 0.000 1.742 327 C CB -0.704 26.734 27.740 -0.504 0.000 2.017 327 C HN 0.709 nan 8.230 nan 0.000 0.481 328 K N 1.048 121.235 120.400 -0.355 0.000 2.025 328 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 328 K C 2.171 178.733 176.600 -0.064 0.000 1.049 328 K CA 1.440 57.616 56.287 -0.184 0.000 0.933 328 K CB -0.279 32.158 32.500 -0.106 0.000 0.714 328 K HN 0.440 nan 8.250 nan 0.000 0.438 329 V N 1.954 121.819 119.914 -0.081 0.000 2.392 329 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 329 V C 1.932 178.000 176.094 -0.044 0.000 1.059 329 V CA 1.821 64.096 62.300 -0.043 0.000 1.051 329 V CB -0.429 31.369 31.823 -0.042 0.000 0.658 329 V HN 0.349 nan 8.190 nan 0.000 0.455 330 E N -0.237 119.828 120.200 -0.225 0.000 2.047 330 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 330 E C 2.463 179.077 176.600 0.024 0.000 0.987 330 E CA 1.457 57.542 56.400 -0.525 0.000 0.799 330 E CB -0.235 29.037 29.700 -0.714 0.000 0.752 330 E HN 0.480 nan 8.360 nan 0.000 0.449 331 S N 1.021 116.822 115.700 0.169 0.000 2.368 331 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 331 S C 1.919 176.703 174.600 0.308 0.000 1.030 331 S CA 0.789 59.233 58.200 0.406 0.000 0.999 331 S CB -0.174 63.345 63.200 0.532 0.000 0.844 331 S HN 0.135 nan 8.310 nan 0.000 0.459 332 L N 1.564 122.900 121.223 0.188 0.000 2.109 332 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 332 L C 2.251 179.199 176.870 0.130 0.000 1.086 332 L CA 1.659 56.579 54.840 0.133 0.000 0.760 332 L CB -0.866 41.239 42.059 0.077 0.000 0.910 332 L HN 0.229 nan 8.230 nan 0.000 0.437 333 A N -0.502 122.445 122.820 0.213 0.000 1.930 333 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 333 A C 2.211 179.932 177.584 0.227 0.000 1.175 333 A CA 1.915 54.128 52.037 0.294 0.000 0.627 333 A CB -0.492 18.888 19.000 0.633 0.000 0.815 333 A HN 0.524 nan 8.150 nan 0.000 0.443 334 M N -1.727 118.050 119.600 0.295 0.000 2.086 334 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 334 M C 2.239 178.451 176.300 -0.148 0.000 1.067 334 M CA 1.852 57.265 55.300 0.188 0.000 1.116 334 M CB -0.818 32.001 32.600 0.366 0.000 1.348 334 M HN 0.505 nan 8.290 nan 0.000 0.407 335 F N 2.039 121.588 119.950 -0.668 0.000 2.120 335 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 335 F C 1.899 177.356 175.800 -0.573 0.000 1.095 335 F CA 1.607 58.898 58.000 -1.182 0.000 1.249 335 F CB -0.499 37.893 39.000 -1.012 0.000 0.995 335 F HN -0.023 nan 8.300 nan 0.000 0.480 336 L N -0.135 120.759 121.223 -0.547 0.000 2.093 336 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 336 L C 2.836 179.449 176.870 -0.427 0.000 1.085 336 L CA 1.225 55.715 54.840 -0.583 0.000 0.755 336 L CB -1.574 40.258 42.059 -0.379 0.000 0.904 336 L HN 0.319 nan 8.230 nan 0.000 0.435 337 G N -0.669 107.992 108.800 -0.232 0.000 2.422 337 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.218 337 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.218 337 G C 1.497 176.315 174.900 -0.138 0.000 1.140 337 G CA 0.514 45.540 45.100 -0.123 0.000 0.775 337 G HN 0.383 nan 8.290 nan 0.000 0.545 338 E N -0.204 119.874 120.200 -0.204 0.000 2.107 338 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 338 E C 2.492 178.887 176.600 -0.341 0.000 0.982 338 E CA 0.146 56.403 56.400 -0.239 0.000 0.809 338 E CB -0.139 29.454 29.700 -0.177 0.000 0.756 338 E HN 0.392 nan 8.360 nan 0.000 0.459 339 L N 0.796 121.727 121.223 -0.487 0.000 2.079 339 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 339 L C 2.673 179.301 176.870 -0.403 0.000 1.081 339 L CA 1.446 55.998 54.840 -0.479 0.000 0.752 339 L CB -0.594 41.095 42.059 -0.615 0.000 0.896 339 L HN 0.276 nan 8.230 nan 0.000 0.433 340 S N 0.143 115.536 115.700 -0.512 0.000 2.382 340 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 340 S C 1.918 176.357 174.600 -0.268 0.000 1.027 340 S CA 0.882 58.651 58.200 -0.718 0.000 0.991 340 S CB -0.711 61.981 63.200 -0.847 0.000 0.823 340 S HN 0.403 nan 8.310 nan 0.000 0.469 341 L N 0.833 121.933 121.223 -0.205 0.000 2.187 341 L HA -0.064 4.276 4.340 -0.000 0.000 0.213 341 L C 2.447 179.288 176.870 -0.049 0.000 1.100 341 L CA 0.821 55.589 54.840 -0.120 0.000 0.765 341 L CB -0.721 41.212 42.059 -0.209 0.000 0.904 341 L HN 0.331 nan 8.230 nan 0.000 0.437 342 I N -0.667 119.864 120.570 -0.066 0.000 2.353 342 I HA -0.127 4.042 4.170 -0.000 0.000 0.248 342 I C 0.334 176.501 176.117 0.083 0.000 1.119 342 I CA 1.141 62.434 61.300 -0.011 0.000 1.417 342 I CB -0.686 37.251 38.000 -0.104 0.000 1.078 342 I HN 0.208 nan 8.210 nan 0.000 0.421 343 D N 1.615 122.104 120.400 0.148 0.000 2.473 343 D HA 0.365 5.005 4.640 -0.000 0.000 0.226 343 D C 1.177 177.593 176.300 0.193 0.000 1.089 343 D CA -0.021 54.106 54.000 0.212 0.000 0.883 343 D CB 1.866 42.846 40.800 0.300 0.000 1.029 343 D HN 0.012 nan 8.370 nan 0.000 0.517 344 A N 2.350 125.224 122.820 0.089 0.000 1.978 344 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 344 A C 1.026 178.593 177.584 -0.029 0.000 1.170 344 A CA 1.125 53.180 52.037 0.030 0.000 0.636 344 A CB 0.006 18.971 19.000 -0.058 0.000 0.810 344 A HN 0.385 nan 8.150 nan 0.000 0.448 345 D N -1.292 119.081 120.400 -0.045 0.000 2.477 345 D HA 0.339 4.979 4.640 -0.000 0.000 0.239 345 D C -2.103 174.109 176.300 -0.146 0.000 1.102 345 D CA -1.887 52.047 54.000 -0.109 0.000 0.901 345 D CB 1.412 42.149 40.800 -0.104 0.000 1.026 345 D HN 0.170 nan 8.370 nan 0.000 0.515 346 P HA 0.088 nan 4.420 nan 0.000 0.310 346 P C 0.416 177.494 177.300 -0.370 0.000 1.351 346 P CA -0.070 62.806 63.100 -0.373 0.000 1.116 346 P CB 0.257 31.737 31.700 -0.368 0.000 1.589 347 Y N -0.161 120.178 120.300 0.065 0.000 2.509 347 Y HA 0.002 4.552 4.550 -0.000 0.000 0.293 347 Y C 2.066 177.990 175.900 0.040 0.000 1.133 347 Y CA 0.421 58.598 58.100 0.128 0.000 1.283 347 Y CB -0.884 37.643 38.460 0.113 0.000 1.001 347 Y HN -0.140 nan 8.280 nan 0.000 0.555 348 L N 0.483 121.742 121.223 0.059 0.000 2.456 348 L HA -0.136 4.204 4.340 -0.000 0.000 0.224 348 L C 1.769 178.578 176.870 -0.101 0.000 1.148 348 L CA 1.298 56.143 54.840 0.009 0.000 0.825 348 L CB -0.664 41.384 42.059 -0.018 0.000 0.937 348 L HN 0.163 nan 8.230 nan 0.000 0.450 349 K N -1.686 118.540 120.400 -0.289 0.000 2.366 349 K HA -0.044 4.276 4.320 -0.000 0.000 0.198 349 K C -0.327 175.973 176.600 -0.501 0.000 1.044 349 K CA 0.512 56.510 56.287 -0.482 0.000 0.973 349 K CB 0.078 32.085 32.500 -0.821 0.000 0.767 349 K HN 0.121 nan 8.250 nan 0.000 0.475 350 Y N 0.517 120.816 120.300 -0.002 0.000 2.409 350 Y HA 0.307 4.857 4.550 -0.000 0.000 0.339 350 Y C 0.463 176.355 175.900 -0.013 0.000 1.033 350 Y CA -1.121 56.968 58.100 -0.018 0.000 1.094 350 Y CB 0.969 39.438 38.460 0.015 0.000 1.210 350 Y HN -0.209 nan 8.280 nan 0.000 0.456 351 L N 4.285 125.573 121.223 0.109 0.000 2.466 351 L HA 0.191 4.531 4.340 -0.000 0.000 0.257 351 L C -1.398 175.487 176.870 0.025 0.000 1.189 351 L CA -1.585 53.280 54.840 0.040 0.000 0.813 351 L CB 0.712 42.767 42.059 -0.007 0.000 1.118 351 L HN 0.451 nan 8.230 nan 0.000 0.471 352 P HA -0.190 nan 4.420 nan 0.000 0.215 352 P C 1.568 178.791 177.300 -0.128 0.000 1.157 352 P CA 1.609 64.719 63.100 0.016 0.000 0.874 352 P CB 0.122 31.905 31.700 0.137 0.000 0.790 353 S N -1.491 113.908 115.700 -0.503 0.000 2.399 353 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 353 S C 1.962 176.543 174.600 -0.032 0.000 1.022 353 S CA 1.327 59.095 58.200 -0.719 0.000 0.983 353 S CB -1.631 60.918 63.200 -1.086 0.000 0.803 353 S HN -0.037 nan 8.310 nan 0.000 0.480 354 V N 1.682 121.526 119.914 -0.116 0.000 2.488 354 V HA 0.040 4.160 4.120 -0.000 0.000 0.246 354 V C 2.365 178.349 176.094 -0.182 0.000 1.046 354 V CA 1.231 63.372 62.300 -0.265 0.000 1.053 354 V CB -0.627 31.000 31.823 -0.327 0.000 0.679 354 V HN 0.454 nan 8.190 nan 0.000 0.458 355 I N 0.593 121.113 120.570 -0.082 0.000 2.226 355 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 355 I C 2.657 178.767 176.117 -0.012 0.000 1.100 355 I CA 1.465 62.724 61.300 -0.069 0.000 1.374 355 I CB -0.481 37.515 38.000 -0.007 0.000 1.057 355 I HN 0.291 nan 8.210 nan 0.000 0.413 356 A N 0.768 123.630 122.820 0.069 0.000 1.902 356 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 356 A C 2.421 180.250 177.584 0.408 0.000 1.181 356 A CA 1.950 54.103 52.037 0.193 0.000 0.623 356 A CB -1.407 17.663 19.000 0.117 0.000 0.818 356 A HN 0.460 nan 8.150 nan 0.000 0.443 357 G N -0.619 108.395 108.800 0.356 0.000 2.404 357 G HA2 0.038 3.998 3.960 -0.000 0.000 0.215 357 G HA3 0.038 3.998 3.960 -0.000 0.000 0.215 357 G C 1.772 176.558 174.900 -0.190 0.000 1.174 357 G CA 1.407 46.489 45.100 -0.031 0.000 0.780 357 G HN 0.801 nan 8.290 nan 0.000 0.537 358 A N 1.179 123.876 122.820 -0.205 0.000 1.908 358 A HA 0.199 4.519 4.320 -0.000 0.000 0.218 358 A C 2.798 180.391 177.584 0.014 0.000 1.181 358 A CA 2.426 54.373 52.037 -0.150 0.000 0.627 358 A CB -0.769 18.112 19.000 -0.199 0.000 0.818 358 A HN 0.777 nan 8.150 nan 0.000 0.445 359 A N -1.341 121.518 122.820 0.064 0.000 1.873 359 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 359 A C 2.050 179.780 177.584 0.242 0.000 1.186 359 A CA 1.557 53.653 52.037 0.098 0.000 0.616 359 A CB -0.710 18.336 19.000 0.076 0.000 0.823 359 A HN 0.650 nan 8.150 nan 0.000 0.442 360 F N 0.389 120.498 119.950 0.265 0.000 2.134 360 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 360 F C 2.184 178.192 175.800 0.347 0.000 1.097 360 F CA 2.148 60.385 58.000 0.394 0.000 1.264 360 F CB -0.723 38.638 39.000 0.602 0.000 1.001 360 F HN 0.522 nan 8.300 nan 0.000 0.479 361 H N -0.270 118.898 119.070 0.163 0.000 2.290 361 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 361 H C 2.154 177.490 175.328 0.014 0.000 1.087 361 H CA 2.428 58.505 56.048 0.049 0.000 1.291 361 H CB -0.710 29.072 29.762 0.034 0.000 1.369 361 H HN 0.279 nan 8.280 nan 0.000 0.492 362 L N 0.577 121.759 121.223 -0.067 0.000 2.043 362 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 362 L C 2.523 179.376 176.870 -0.028 0.000 1.075 362 L CA 2.093 56.898 54.840 -0.058 0.000 0.752 362 L CB -1.405 40.683 42.059 0.048 0.000 0.891 362 L HN 0.484 nan 8.230 nan 0.000 0.432 363 A N -1.079 121.721 122.820 -0.033 0.000 1.902 363 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 363 A C 2.245 179.779 177.584 -0.083 0.000 1.181 363 A CA 1.914 53.939 52.037 -0.020 0.000 0.623 363 A CB -0.945 18.081 19.000 0.044 0.000 0.818 363 A HN 0.448 nan 8.150 nan 0.000 0.443 364 L N -1.865 119.229 121.223 -0.215 0.000 2.017 364 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 364 L C 2.315 179.087 176.870 -0.164 0.000 1.073 364 L CA 2.235 56.927 54.840 -0.247 0.000 0.745 364 L CB -0.895 40.905 42.059 -0.433 0.000 0.894 364 L HN 0.510 nan 8.230 nan 0.000 0.432 365 Y N 0.012 120.124 120.300 -0.313 0.000 2.165 365 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 365 Y C 2.443 178.272 175.900 -0.120 0.000 1.155 365 Y CA 2.392 60.337 58.100 -0.258 0.000 1.164 365 Y CB -0.659 37.541 38.460 -0.433 0.000 0.978 365 Y HN 0.235 nan 8.280 nan 0.000 0.513 366 T N -0.805 113.725 114.554 -0.039 0.000 2.737 366 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 366 T C 2.037 176.693 174.700 -0.073 0.000 1.038 366 T CA 1.790 63.888 62.100 -0.003 0.000 1.144 366 T CB -0.715 68.265 68.868 0.187 0.000 0.866 366 T HN 0.171 nan 8.240 nan 0.000 0.434 367 V N 1.694 121.569 119.914 -0.066 0.000 2.488 367 V HA -0.048 4.071 4.120 -0.000 0.000 0.246 367 V C 2.622 178.654 176.094 -0.102 0.000 1.046 367 V CA 1.937 64.197 62.300 -0.066 0.000 1.053 367 V CB -0.598 31.196 31.823 -0.048 0.000 0.679 367 V HN 0.747 nan 8.190 nan 0.000 0.458 368 T N -4.624 109.849 114.554 -0.135 0.000 3.016 368 T HA 0.395 4.745 4.350 -0.000 0.000 0.271 368 T C 1.454 176.054 174.700 -0.167 0.000 0.968 368 T CA 0.944 62.971 62.100 -0.121 0.000 0.891 368 T CB 1.054 69.871 68.868 -0.085 0.000 1.149 368 T HN 0.869 nan 8.240 nan 0.000 0.524 369 G N 1.464 110.088 108.800 -0.293 0.000 2.179 369 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 369 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 369 G C -0.029 174.769 174.900 -0.171 0.000 0.977 369 G CA 0.339 45.192 45.100 -0.411 0.000 0.641 369 G HN 0.714 nan 8.290 nan 0.000 0.533 370 Q N 0.054 119.809 119.800 -0.075 0.000 2.316 370 Q HA 0.691 5.030 4.340 -0.000 0.000 0.215 370 Q C 0.143 176.230 176.000 0.144 0.000 1.020 370 Q CA 0.081 55.908 55.803 0.039 0.000 0.970 370 Q CB 0.968 29.712 28.738 0.010 0.000 1.187 370 Q HN 0.228 nan 8.270 nan 0.000 0.546 371 S N -0.524 115.300 115.700 0.205 0.000 2.600 371 S HA 0.239 4.708 4.470 -0.000 0.000 0.300 371 S C -1.365 173.468 174.600 0.387 0.000 1.087 371 S CA -0.800 57.625 58.200 0.376 0.000 0.965 371 S CB 0.728 64.144 63.200 0.359 0.000 1.089 371 S HN 0.602 nan 8.310 nan 0.000 0.496 372 W N 5.888 127.415 121.300 0.378 0.000 2.571 372 W HA -0.039 4.621 4.660 -0.000 0.000 0.351 372 W C -2.519 174.072 176.519 0.121 0.000 1.106 372 W CA -0.577 56.879 57.345 0.185 0.000 1.158 372 W CB 0.130 29.609 29.460 0.033 0.000 1.161 372 W HN 0.344 nan 8.180 nan 0.000 0.578 373 P HA -0.058 nan 4.420 nan 0.000 0.275 373 P C 0.306 177.404 177.300 -0.336 0.000 1.228 373 P CA 0.262 63.239 63.100 -0.204 0.000 0.786 373 P CB 1.221 32.877 31.700 -0.073 0.000 0.927 374 E N 2.566 122.682 120.200 -0.140 0.000 2.171 374 E HA -0.209 4.140 4.350 -0.000 0.000 0.197 374 E C 1.731 178.258 176.600 -0.121 0.000 0.997 374 E CA 2.356 58.696 56.400 -0.100 0.000 0.810 374 E CB -0.736 28.945 29.700 -0.032 0.000 0.738 374 E HN 0.466 nan 8.360 nan 0.000 0.467 375 S N -0.557 115.088 115.700 -0.091 0.000 2.428 375 S HA -0.047 4.423 4.470 -0.000 0.000 0.230 375 S C 2.066 176.569 174.600 -0.162 0.000 1.014 375 S CA 0.821 59.014 58.200 -0.012 0.000 0.957 375 S CB -0.403 62.896 63.200 0.164 0.000 0.784 375 S HN 0.332 nan 8.310 nan 0.000 0.499 376 L N 0.560 121.495 121.223 -0.480 0.000 2.179 376 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 376 L C 2.455 179.003 176.870 -0.538 0.000 1.096 376 L CA 0.763 55.109 54.840 -0.824 0.000 0.779 376 L CB -0.515 40.639 42.059 -1.509 0.000 0.922 376 L HN 0.297 nan 8.230 nan 0.000 0.443 377 I N -0.372 119.949 120.570 -0.415 0.000 2.163 377 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 377 I C 2.777 178.868 176.117 -0.045 0.000 1.085 377 I CA 1.434 62.704 61.300 -0.050 0.000 1.347 377 I CB -0.283 37.726 38.000 0.014 0.000 1.044 377 I HN 0.211 nan 8.210 nan 0.000 0.408 378 R N 0.496 120.948 120.500 -0.080 0.000 2.062 378 R HA -0.151 4.189 4.340 -0.000 0.000 0.229 378 R C 2.381 178.639 176.300 -0.070 0.000 1.128 378 R CA 1.129 57.202 56.100 -0.046 0.000 0.960 378 R CB -0.274 30.009 30.300 -0.029 0.000 0.855 378 R HN 0.279 nan 8.270 nan 0.000 0.432 379 K N 0.530 120.856 120.400 -0.125 0.000 2.097 379 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 379 K C 1.537 178.014 176.600 -0.206 0.000 1.050 379 K CA 1.844 58.026 56.287 -0.174 0.000 0.938 379 K CB 0.136 32.470 32.500 -0.277 0.000 0.718 379 K HN 0.272 nan 8.250 nan 0.000 0.442 380 T N -4.638 109.802 114.554 -0.190 0.000 3.010 380 T HA 0.235 4.585 4.350 -0.000 0.000 0.257 380 T C 1.190 175.700 174.700 -0.317 0.000 1.020 380 T CA 0.462 62.422 62.100 -0.233 0.000 0.938 380 T CB 0.736 69.434 68.868 -0.283 0.000 1.049 380 T HN 0.320 nan 8.240 nan 0.000 0.522 381 G N 0.985 109.714 108.800 -0.118 0.000 2.162 381 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 381 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 381 G C -0.282 174.684 174.900 0.110 0.000 0.976 381 G CA 0.250 45.339 45.100 -0.017 0.000 0.655 381 G HN 0.597 nan 8.290 nan 0.000 0.533 382 Y N 1.581 121.991 120.300 0.183 0.000 2.308 382 Y HA 0.616 5.166 4.550 -0.000 0.000 0.329 382 Y C 1.184 177.228 175.900 0.240 0.000 1.111 382 Y CA -0.767 57.419 58.100 0.142 0.000 1.179 382 Y CB 1.302 39.776 38.460 0.023 0.000 1.201 382 Y HN 0.327 nan 8.280 nan 0.000 0.483 383 T N -1.080 113.611 114.554 0.227 0.000 2.927 383 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 383 T C 0.641 175.305 174.700 -0.061 0.000 1.040 383 T CA -0.819 61.383 62.100 0.169 0.000 1.010 383 T CB 1.175 70.102 68.868 0.098 0.000 1.177 383 T HN 0.382 nan 8.240 nan 0.000 0.546 384 L N 0.317 121.500 121.223 -0.066 0.000 2.201 384 L HA 0.147 4.487 4.340 -0.000 0.000 0.212 384 L C 2.476 179.219 176.870 -0.212 0.000 1.105 384 L CA 1.680 56.371 54.840 -0.248 0.000 0.775 384 L CB -1.188 40.763 42.059 -0.179 0.000 0.913 384 L HN 0.858 nan 8.230 nan 0.000 0.440 385 E N -0.662 119.469 120.200 -0.116 0.000 2.047 385 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 385 E C 2.395 178.927 176.600 -0.114 0.000 0.987 385 E CA 1.418 57.760 56.400 -0.097 0.000 0.799 385 E CB -0.197 29.474 29.700 -0.049 0.000 0.752 385 E HN 0.566 nan 8.360 nan 0.000 0.449 386 S N -0.208 115.429 115.700 -0.105 0.000 2.423 386 S HA -0.082 4.387 4.470 -0.000 0.000 0.231 386 S C 2.013 176.470 174.600 -0.238 0.000 1.014 386 S CA 0.796 58.918 58.200 -0.130 0.000 0.965 386 S CB -0.387 62.764 63.200 -0.081 0.000 0.785 386 S HN 0.282 nan 8.310 nan 0.000 0.495 387 L N 0.750 121.780 121.223 -0.322 0.000 2.313 387 L HA 0.096 4.436 4.340 -0.000 0.000 0.214 387 L C 2.726 179.403 176.870 -0.321 0.000 1.119 387 L CA 0.760 55.352 54.840 -0.414 0.000 0.809 387 L CB -0.395 41.322 42.059 -0.569 0.000 0.933 387 L HN 0.358 nan 8.230 nan 0.000 0.449 388 K N 0.847 121.103 120.400 -0.241 0.000 2.034 388 K HA -0.212 4.108 4.320 -0.000 0.000 0.214 388 K C -0.473 176.041 176.600 -0.144 0.000 1.051 388 K CA 1.955 58.133 56.287 -0.181 0.000 0.931 388 K CB -0.793 31.628 32.500 -0.131 0.000 0.715 388 K HN 0.150 nan 8.250 nan 0.000 0.446 389 P HA -0.200 nan 4.420 nan 0.000 0.215 389 P C 1.580 178.797 177.300 -0.139 0.000 1.157 389 P CA 1.206 64.281 63.100 -0.042 0.000 0.874 389 P CB -0.130 31.606 31.700 0.061 0.000 0.790 390 C N -1.302 117.744 119.300 -0.424 0.000 2.446 390 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 390 C C 2.498 177.280 174.990 -0.345 0.000 1.275 390 C CA 0.404 58.911 59.018 -0.852 0.000 1.727 390 C CB -2.029 25.013 27.740 -1.162 0.000 2.010 390 C HN 0.069 nan 8.230 nan 0.000 0.486 391 L N 1.143 122.219 121.223 -0.245 0.000 2.046 391 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 391 L C 2.504 179.367 176.870 -0.013 0.000 1.077 391 L CA 2.054 56.826 54.840 -0.113 0.000 0.747 391 L CB -0.970 41.004 42.059 -0.142 0.000 0.896 391 L HN 0.357 nan 8.230 nan 0.000 0.432 392 M N -1.279 118.310 119.600 -0.019 0.000 2.086 392 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 392 M C 1.875 178.229 176.300 0.090 0.000 1.067 392 M CA 1.449 56.782 55.300 0.054 0.000 1.116 392 M CB -1.259 31.356 32.600 0.026 0.000 1.348 392 M HN 0.187 nan 8.290 nan 0.000 0.407 393 D N 0.949 121.375 120.400 0.043 0.000 2.092 393 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 393 D C 2.088 178.506 176.300 0.197 0.000 0.994 393 D CA 1.174 55.216 54.000 0.069 0.000 0.828 393 D CB -0.457 40.330 40.800 -0.021 0.000 0.963 393 D HN 0.189 nan 8.370 nan 0.000 0.450 394 L N 0.386 121.740 121.223 0.218 0.000 2.131 394 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 394 L C 2.200 179.214 176.870 0.240 0.000 1.092 394 L CA 1.623 56.595 54.840 0.219 0.000 0.759 394 L CB -0.544 41.557 42.059 0.071 0.000 0.903 394 L HN 0.074 nan 8.230 nan 0.000 0.435 395 H N -0.914 118.227 119.070 0.119 0.000 2.321 395 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 395 H C 2.144 177.553 175.328 0.136 0.000 1.087 395 H CA 1.896 58.033 56.048 0.148 0.000 1.319 395 H CB 0.072 29.885 29.762 0.086 0.000 1.379 395 H HN 0.323 nan 8.280 nan 0.000 0.501 396 Q N -0.346 119.492 119.800 0.063 0.000 2.096 396 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 396 Q C 2.399 178.438 176.000 0.065 0.000 0.982 396 Q CA 1.886 57.680 55.803 -0.014 0.000 0.850 396 Q CB -0.843 27.907 28.738 0.021 0.000 0.901 396 Q HN 0.519 nan 8.270 nan 0.000 0.422 397 T N 0.863 115.509 114.554 0.154 0.000 2.720 397 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 397 T C 1.547 176.355 174.700 0.179 0.000 1.037 397 T CA 1.375 63.579 62.100 0.174 0.000 1.144 397 T CB -0.386 68.613 68.868 0.218 0.000 0.864 397 T HN 0.266 nan 8.240 nan 0.000 0.444 398 Y N 1.744 122.064 120.300 0.033 0.000 2.200 398 Y HA 0.063 4.612 4.550 -0.000 0.000 0.290 398 Y C 1.977 177.911 175.900 0.058 0.000 1.137 398 Y CA 0.517 58.649 58.100 0.055 0.000 1.163 398 Y CB -0.859 37.667 38.460 0.110 0.000 0.988 398 Y HN 0.155 nan 8.280 nan 0.000 0.518 399 L N 0.010 121.225 121.223 -0.013 0.000 2.083 399 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 399 L C 2.027 178.883 176.870 -0.023 0.000 1.083 399 L CA 1.658 56.417 54.840 -0.134 0.000 0.752 399 L CB -0.413 41.516 42.059 -0.218 0.000 0.899 399 L HN 0.025 nan 8.230 nan 0.000 0.433 400 K N -0.203 120.219 120.400 0.037 0.000 2.458 400 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 400 K C 1.880 178.559 176.600 0.133 0.000 1.024 400 K CA 0.367 56.696 56.287 0.071 0.000 1.108 400 K CB 0.233 32.774 32.500 0.069 0.000 0.846 400 K HN 0.203 nan 8.250 nan 0.000 0.518 401 A N 2.406 125.323 122.820 0.161 0.000 1.933 401 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 401 A C -0.634 177.057 177.584 0.179 0.000 1.175 401 A CA 1.080 53.230 52.037 0.187 0.000 0.628 401 A CB -1.057 18.094 19.000 0.252 0.000 0.814 401 A HN 0.151 nan 8.150 nan 0.000 0.444 402 P HA -0.106 nan 4.420 nan 0.000 0.223 402 P C 0.715 178.079 177.300 0.106 0.000 1.151 402 P CA 0.994 64.164 63.100 0.117 0.000 0.787 402 P CB 0.087 31.837 31.700 0.084 0.000 0.788 403 Q N -2.510 117.354 119.800 0.106 0.000 2.247 403 Q HA 0.062 4.401 4.340 -0.000 0.000 0.211 403 Q C 0.584 176.648 176.000 0.107 0.000 0.861 403 Q CA 0.028 55.883 55.803 0.086 0.000 0.949 403 Q CB -0.968 27.799 28.738 0.048 0.000 1.115 403 Q HN 0.414 nan 8.270 nan 0.000 0.507 404 H N 0.841 119.941 119.070 0.051 0.000 2.771 404 H HA 0.249 4.804 4.556 -0.000 0.000 0.364 404 H C 0.854 176.210 175.328 0.047 0.000 1.133 404 H CA 0.813 56.889 56.048 0.047 0.000 1.423 404 H CB 1.265 31.059 29.762 0.053 0.000 1.425 404 H HN 0.146 nan 8.280 nan 0.000 0.606 405 A N 4.166 127.033 122.820 0.078 0.000 1.972 405 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 405 A C 0.870 178.600 177.584 0.243 0.000 1.169 405 A CA 1.016 53.133 52.037 0.134 0.000 0.635 405 A CB -0.003 19.026 19.000 0.048 0.000 0.810 405 A HN 0.663 nan 8.150 nan 0.000 0.446 406 Q N -0.553 119.527 119.800 0.467 0.000 2.241 406 Q HA 0.500 4.840 4.340 -0.000 0.000 0.254 406 Q C 0.079 176.150 176.000 0.117 0.000 0.917 406 Q CA -0.021 55.909 55.803 0.212 0.000 0.919 406 Q CB 1.456 30.278 28.738 0.140 0.000 1.237 406 Q HN 0.340 nan 8.270 nan 0.000 0.434 407 Q N 0.377 120.239 119.800 0.103 0.000 2.113 407 Q HA 0.200 4.540 4.340 -0.000 0.000 0.225 407 Q C 0.489 176.550 176.000 0.103 0.000 0.786 407 Q CA 0.084 55.948 55.803 0.102 0.000 0.989 407 Q CB 0.986 29.789 28.738 0.108 0.000 1.174 407 Q HN 0.564 nan 8.270 nan 0.000 0.470 408 S N 0.805 116.560 115.700 0.092 0.000 2.402 408 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 408 S C 1.922 176.598 174.600 0.127 0.000 1.021 408 S CA 0.777 59.035 58.200 0.097 0.000 0.974 408 S CB 0.034 63.282 63.200 0.081 0.000 0.800 408 S HN 0.325 nan 8.310 nan 0.000 0.484 409 I N 1.167 121.813 120.570 0.128 0.000 2.286 409 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 409 I C 2.641 178.989 176.117 0.385 0.000 1.104 409 I CA 0.981 62.414 61.300 0.222 0.000 1.397 409 I CB -0.250 37.793 38.000 0.073 0.000 1.072 409 I HN 0.157 nan 8.210 nan 0.000 0.417 410 R N 0.645 121.348 120.500 0.339 0.000 2.081 410 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 410 R C 2.236 178.652 176.300 0.193 0.000 1.131 410 R CA 1.136 57.434 56.100 0.330 0.000 0.960 410 R CB -0.266 30.182 30.300 0.247 0.000 0.856 410 R HN 0.338 nan 8.270 nan 0.000 0.436 411 E N 1.039 121.333 120.200 0.156 0.000 2.058 411 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 411 E C 1.842 178.505 176.600 0.106 0.000 0.997 411 E CA 1.281 57.746 56.400 0.109 0.000 0.801 411 E CB -0.200 29.552 29.700 0.087 0.000 0.746 411 E HN 0.356 nan 8.360 nan 0.000 0.450 412 K N 0.175 120.657 120.400 0.135 0.000 2.097 412 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 412 K C 1.442 178.048 176.600 0.011 0.000 1.050 412 K CA 1.021 57.352 56.287 0.074 0.000 0.938 412 K CB -0.186 32.353 32.500 0.066 0.000 0.718 412 K HN 0.081 nan 8.250 nan 0.000 0.442 413 Y N 1.184 121.496 120.300 0.019 0.000 2.477 413 Y HA 0.107 4.657 4.550 -0.000 0.000 0.303 413 Y C 1.404 177.283 175.900 -0.035 0.000 1.202 413 Y CA 0.354 58.417 58.100 -0.063 0.000 1.282 413 Y CB 0.376 38.676 38.460 -0.266 0.000 1.071 413 Y HN 0.053 nan 8.280 nan 0.000 0.510 414 K N -0.175 120.270 120.400 0.075 0.000 2.243 414 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 414 K C 1.012 177.633 176.600 0.035 0.000 1.051 414 K CA 0.069 56.380 56.287 0.040 0.000 0.970 414 K CB 0.029 32.548 32.500 0.032 0.000 0.755 414 K HN 0.129 nan 8.250 nan 0.000 0.465 415 N N 0.711 119.434 118.700 0.039 0.000 2.307 415 N HA -0.095 4.644 4.740 -0.000 0.000 0.230 415 N C 0.781 176.253 175.510 -0.062 0.000 1.297 415 N CA 0.718 53.758 53.050 -0.016 0.000 0.884 415 N CB 1.052 39.516 38.487 -0.037 0.000 1.115 415 N HN 0.076 nan 8.380 nan 0.000 0.436 416 S N 1.739 117.368 115.700 -0.119 0.000 2.461 416 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 416 S C 1.686 176.088 174.600 -0.330 0.000 1.005 416 S CA 0.738 58.837 58.200 -0.169 0.000 0.942 416 S CB -0.113 63.016 63.200 -0.118 0.000 0.776 416 S HN 0.748 nan 8.310 nan 0.000 0.514 417 K N 0.464 120.641 120.400 -0.371 0.000 2.152 417 K HA -0.143 4.176 4.320 -0.000 0.000 0.206 417 K C 0.423 176.580 176.600 -0.739 0.000 1.048 417 K CA 1.353 57.303 56.287 -0.562 0.000 0.933 417 K CB -0.233 31.847 32.500 -0.701 0.000 0.721 417 K HN 0.533 nan 8.250 nan 0.000 0.447 418 Y N 0.035 120.160 120.300 -0.292 0.000 2.658 418 Y HA 0.176 4.726 4.550 -0.000 0.000 0.276 418 Y C -0.488 175.378 175.900 -0.056 0.000 1.167 418 Y CA -0.205 57.812 58.100 -0.140 0.000 1.230 418 Y CB -0.221 38.174 38.460 -0.107 0.000 1.144 418 Y HN 0.223 nan 8.280 nan 0.000 0.529 419 H N -1.750 117.371 119.070 0.084 0.000 2.921 419 H HA -0.198 4.358 4.556 -0.000 0.000 0.281 419 H C 1.805 177.166 175.328 0.056 0.000 1.165 419 H CA 0.684 56.766 56.048 0.056 0.000 1.151 419 H CB -1.496 28.302 29.762 0.060 0.000 1.311 419 H HN 0.534 nan 8.280 nan 0.000 0.361 420 G N -0.150 108.701 108.800 0.086 0.000 2.337 420 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.290 420 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.290 420 G C 1.377 176.302 174.900 0.042 0.000 1.003 420 G CA 1.313 46.448 45.100 0.059 0.000 0.825 420 G HN 1.144 nan 8.290 nan 0.000 0.509 421 V N -1.476 118.479 119.914 0.068 0.000 2.546 421 V HA -0.188 3.932 4.120 -0.000 0.000 0.254 421 V C 2.746 178.717 176.094 -0.205 0.000 1.076 421 V CA 2.752 65.046 62.300 -0.010 0.000 1.087 421 V CB -1.003 30.841 31.823 0.035 0.000 0.674 421 V HN 1.266 nan 8.190 nan 0.000 0.470 422 S N 0.341 115.800 115.700 -0.403 0.000 2.547 422 S HA 0.091 4.561 4.470 -0.000 0.000 0.235 422 S C 1.623 176.122 174.600 -0.168 0.000 0.980 422 S CA 1.344 59.161 58.200 -0.639 0.000 0.941 422 S CB -0.730 62.020 63.200 -0.749 0.000 0.763 422 S HN 0.661 nan 8.310 nan 0.000 0.532 423 L N 0.309 121.488 121.223 -0.073 0.000 2.446 423 L HA 0.334 4.674 4.340 -0.000 0.000 0.219 423 L C 0.793 177.673 176.870 0.017 0.000 1.116 423 L CA -0.066 54.770 54.840 -0.007 0.000 0.844 423 L CB -0.401 41.660 42.059 0.004 0.000 0.970 423 L HN 0.251 nan 8.230 nan 0.000 0.457 424 L N 0.609 121.851 121.223 0.032 0.000 2.483 424 L HA -0.026 4.314 4.340 -0.000 0.000 0.275 424 L C -0.019 176.887 176.870 0.061 0.000 1.220 424 L CA 0.184 55.061 54.840 0.061 0.000 0.833 424 L CB 0.106 42.225 42.059 0.100 0.000 1.102 424 L HN 0.201 nan 8.230 nan 0.000 0.490 425 N N 2.095 120.807 118.700 0.019 0.000 2.455 425 N HA 0.328 5.068 4.740 -0.000 0.000 0.280 425 N C -2.429 173.021 175.510 -0.100 0.000 1.055 425 N CA -1.182 51.841 53.050 -0.045 0.000 0.961 425 N CB 0.656 39.120 38.487 -0.037 0.000 1.121 425 N HN 0.404 nan 8.380 nan 0.000 0.476 426 P HA 0.163 nan 4.420 nan 0.000 0.272 426 P C -2.547 174.691 177.300 -0.104 0.000 1.223 426 P CA -1.038 61.761 63.100 -0.503 0.000 0.784 426 P CB -0.192 30.812 31.700 -1.160 0.000 0.923 427 P HA 0.033 nan 4.420 nan 0.000 0.269 427 P C 0.745 178.169 177.300 0.206 0.000 1.215 427 P CA 0.041 63.232 63.100 0.152 0.000 0.780 427 P CB 0.804 32.652 31.700 0.246 0.000 0.898 428 E N 1.133 121.421 120.200 0.146 0.000 2.112 428 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 428 E C 0.246 176.985 176.600 0.232 0.000 0.979 428 E CA 0.545 57.024 56.400 0.131 0.000 0.814 428 E CB -0.263 29.477 29.700 0.066 0.000 0.762 428 E HN 0.539 nan 8.360 nan 0.000 0.460 429 T N -2.415 112.258 114.554 0.198 0.000 2.906 429 T HA 0.453 4.803 4.350 -0.000 0.000 0.295 429 T C 0.574 175.283 174.700 0.017 0.000 1.075 429 T CA -0.921 61.272 62.100 0.155 0.000 1.005 429 T CB 1.588 70.512 68.868 0.093 0.000 1.136 429 T HN 0.102 nan 8.240 nan 0.000 0.498 430 L N 0.372 121.502 121.223 -0.155 0.000 2.554 430 L HA 0.304 4.644 4.340 -0.000 0.000 0.225 430 L C 0.493 177.195 176.870 -0.280 0.000 1.104 430 L CA -0.105 54.524 54.840 -0.352 0.000 0.866 430 L CB -0.676 41.123 42.059 -0.432 0.000 1.047 430 L HN 0.871 nan 8.230 nan 0.000 0.468 431 N N 0.579 119.216 118.700 -0.105 0.000 2.725 431 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 431 N C -0.502 174.960 175.510 -0.079 0.000 1.031 431 N CA 0.283 53.302 53.050 -0.051 0.000 0.720 431 N CB -0.958 37.536 38.487 0.013 0.000 0.930 431 N HN 0.240 nan 8.380 nan 0.000 0.543 432 L N 0.000 121.168 121.223 -0.091 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 432 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502