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 2x1n_1_D 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 0.000 176.108 176.094 0.024 0.000 1.182 175 V CA 0.000 62.307 62.300 0.012 0.000 1.235 175 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 176 P HA 0.764 nan 4.420 nan 0.000 0.304 176 P C -0.412 176.745 177.300 -0.238 0.000 1.310 176 P CA -0.136 62.989 63.100 0.041 0.000 0.796 176 P CB 2.141 34.095 31.700 0.424 0.000 1.297 177 D N -3.136 117.000 120.400 -0.440 0.000 1.926 177 D HA -0.053 4.587 4.640 -0.000 0.000 0.677 177 D C -0.046 176.088 176.300 -0.277 0.000 0.730 177 D CA 0.209 53.980 54.000 -0.381 0.000 1.200 177 D CB 0.193 40.695 40.800 -0.498 0.000 1.355 177 D HN 0.585 nan 8.370 nan 0.000 0.422 178 Y N -1.751 118.514 120.300 -0.059 0.000 2.767 178 Y HA 0.445 4.995 4.550 0.000 0.000 0.254 178 Y C 1.407 177.290 175.900 -0.029 0.000 1.133 178 Y CA -0.445 57.628 58.100 -0.045 0.000 1.225 178 Y CB -0.490 37.925 38.460 -0.074 0.000 1.312 178 Y HN -0.174 nan 8.280 nan 0.000 0.560 179 H N 1.477 120.778 119.070 0.385 0.000 2.390 179 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 179 H C 1.775 177.235 175.328 0.220 0.000 1.106 179 H CA 2.343 58.554 56.048 0.272 0.000 1.297 179 H CB 0.314 30.177 29.762 0.168 0.000 1.375 179 H HN 0.490 nan 8.280 nan 0.000 0.509 180 E N 0.034 120.415 120.200 0.301 0.000 2.072 180 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 180 E C 1.558 178.295 176.600 0.228 0.000 0.982 180 E CA 1.002 57.541 56.400 0.233 0.000 0.803 180 E CB 0.135 29.930 29.700 0.159 0.000 0.755 180 E HN 0.535 nan 8.360 nan 0.000 0.453 181 D N 0.742 121.262 120.400 0.199 0.000 2.097 181 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 181 D C 2.045 178.442 176.300 0.161 0.000 0.989 181 D CA 0.905 54.998 54.000 0.154 0.000 0.827 181 D CB -0.272 40.598 40.800 0.118 0.000 0.966 181 D HN 0.205 nan 8.370 nan 0.000 0.456 182 I N 0.564 121.227 120.570 0.156 0.000 2.179 182 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 182 I C 2.551 178.763 176.117 0.158 0.000 1.088 182 I CA 1.119 62.498 61.300 0.130 0.000 1.357 182 I CB -0.368 37.669 38.000 0.062 0.000 1.051 182 I HN 0.159 nan 8.210 nan 0.000 0.409 183 H N 0.893 120.037 119.070 0.124 0.000 2.421 183 H HA -0.144 4.412 4.556 0.000 0.000 0.298 183 H C 2.094 177.515 175.328 0.155 0.000 1.087 183 H CA 1.993 58.115 56.048 0.123 0.000 1.330 183 H CB 0.126 29.991 29.762 0.172 0.000 1.388 183 H HN 0.269 nan 8.280 nan 0.000 0.526 184 T N 0.325 115.003 114.554 0.207 0.000 2.746 184 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 184 T C 1.725 176.499 174.700 0.123 0.000 1.039 184 T CA 1.443 63.632 62.100 0.148 0.000 1.142 184 T CB -0.639 68.331 68.868 0.169 0.000 0.866 184 T HN 0.399 nan 8.240 nan 0.000 0.444 185 Y N 1.574 121.877 120.300 0.005 0.000 2.263 185 Y HA 0.130 4.680 4.550 -0.000 0.000 0.292 185 Y C 1.916 177.801 175.900 -0.026 0.000 1.130 185 Y CA 0.505 58.599 58.100 -0.009 0.000 1.179 185 Y CB -0.564 37.885 38.460 -0.018 0.000 0.998 185 Y HN 0.124 nan 8.280 nan 0.000 0.532 186 L N -0.336 120.812 121.223 -0.126 0.000 2.201 186 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 186 L C 2.368 179.223 176.870 -0.025 0.000 1.105 186 L CA 0.900 55.601 54.840 -0.232 0.000 0.775 186 L CB -0.362 41.431 42.059 -0.444 0.000 0.913 186 L HN 0.103 nan 8.230 nan 0.000 0.440 187 R N -0.196 120.297 120.500 -0.013 0.000 2.153 187 R HA -0.058 4.282 4.340 -0.000 0.000 0.218 187 R C 1.905 178.213 176.300 0.013 0.000 1.072 187 R CA 0.629 56.756 56.100 0.046 0.000 0.990 187 R CB -0.097 30.189 30.300 -0.023 0.000 0.889 187 R HN 0.455 nan 8.270 nan 0.000 0.452 188 E N -0.086 120.096 120.200 -0.030 0.000 2.072 188 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 188 E C 1.770 178.318 176.600 -0.087 0.000 0.982 188 E CA 0.821 57.200 56.400 -0.034 0.000 0.803 188 E CB 0.166 29.869 29.700 0.004 0.000 0.755 188 E HN 0.065 nan 8.360 nan 0.000 0.453 189 M N 0.549 120.026 119.600 -0.206 0.000 2.254 189 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 189 M C 2.046 178.298 176.300 -0.079 0.000 1.066 189 M CA 1.286 56.458 55.300 -0.213 0.000 1.123 189 M CB -0.839 31.521 32.600 -0.400 0.000 1.388 189 M HN 0.156 nan 8.290 nan 0.000 0.425 190 E N -0.162 120.029 120.200 -0.015 0.000 2.208 190 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 190 E C 1.800 178.414 176.600 0.023 0.000 0.988 190 E CA 1.051 57.476 56.400 0.042 0.000 0.828 190 E CB -0.458 29.315 29.700 0.122 0.000 0.763 190 E HN 0.235 nan 8.360 nan 0.000 0.478 191 V N 1.281 121.203 119.914 0.012 0.000 2.453 191 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 191 V C 2.228 178.325 176.094 0.005 0.000 1.048 191 V CA 1.844 64.152 62.300 0.013 0.000 1.049 191 V CB -0.327 31.506 31.823 0.017 0.000 0.672 191 V HN 0.229 nan 8.190 nan 0.000 0.457 192 K N -1.048 119.348 120.400 -0.006 0.000 2.186 192 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 192 K C 1.553 178.149 176.600 -0.006 0.000 1.052 192 K CA 1.095 57.378 56.287 -0.007 0.000 0.965 192 K CB -0.083 32.409 32.500 -0.013 0.000 0.746 192 K HN 0.385 nan 8.250 nan 0.000 0.457 193 C N 2.017 121.312 119.300 -0.007 0.000 2.480 193 C HA 0.179 4.639 4.460 -0.000 0.000 0.317 193 C C 0.547 175.546 174.990 0.014 0.000 1.300 193 C CA -0.718 58.301 59.018 0.002 0.000 1.706 193 C CB -1.367 26.373 27.740 -0.000 0.000 1.840 193 C HN 0.206 nan 8.230 nan 0.000 0.596 194 K N 2.351 122.759 120.400 0.014 0.000 2.297 194 K HA 0.279 4.599 4.320 -0.000 0.000 0.286 194 K C -2.372 174.240 176.600 0.019 0.000 1.053 194 K CA -1.022 55.278 56.287 0.022 0.000 0.940 194 K CB 0.624 33.136 32.500 0.020 0.000 1.019 194 K HN 0.076 nan 8.250 nan 0.000 0.475 195 P HA -0.014 nan 4.420 nan 0.000 0.267 195 P C -1.169 176.167 177.300 0.061 0.000 1.200 195 P CA -0.257 62.863 63.100 0.033 0.000 0.772 195 P CB 0.459 32.204 31.700 0.076 0.000 0.855 196 K N 1.851 122.288 120.400 0.060 0.000 2.416 196 K HA 0.048 4.368 4.320 -0.000 0.000 0.283 196 K C 0.840 177.533 176.600 0.155 0.000 1.037 196 K CA 0.246 56.582 56.287 0.082 0.000 0.995 196 K CB -0.110 32.426 32.500 0.061 0.000 0.938 196 K HN 0.101 nan 8.250 nan 0.000 0.475 197 V N 3.260 123.215 119.914 0.069 0.000 2.358 197 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 197 V C 1.371 177.461 176.094 -0.006 0.000 1.047 197 V CA 2.040 64.355 62.300 0.025 0.000 1.035 197 V CB -0.462 31.340 31.823 -0.034 0.000 0.658 197 V HN 0.929 nan 8.190 nan 0.000 0.452 198 G N -1.123 107.678 108.800 0.002 0.000 4.198 198 G HA2 0.237 4.197 3.960 -0.000 0.000 0.282 198 G HA3 0.237 4.197 3.960 -0.000 0.000 0.282 198 G C 0.472 175.378 174.900 0.009 0.000 1.262 198 G CA -0.004 45.073 45.100 -0.038 0.000 1.473 198 G HN 0.618 nan 8.290 nan 0.000 0.624 199 Y N -0.649 119.636 120.300 -0.026 0.000 2.476 199 Y HA 0.333 4.883 4.550 -0.000 0.000 0.283 199 Y C 2.074 177.964 175.900 -0.016 0.000 1.109 199 Y CA 0.159 58.246 58.100 -0.021 0.000 1.246 199 Y CB 0.086 38.536 38.460 -0.017 0.000 1.068 199 Y HN 0.238 nan 8.280 nan 0.000 0.552 200 M N 1.557 120.909 119.600 -0.413 0.000 2.419 200 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 200 M C 1.569 177.809 176.300 -0.099 0.000 1.082 200 M CA 1.401 56.534 55.300 -0.277 0.000 1.119 200 M CB -0.320 32.030 32.600 -0.417 0.000 1.398 200 M HN 0.255 nan 8.290 nan 0.000 0.453 201 K N -0.451 119.896 120.400 -0.088 0.000 2.148 201 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 201 K C 1.293 177.885 176.600 -0.013 0.000 1.050 201 K CA 1.064 57.323 56.287 -0.048 0.000 0.942 201 K CB -0.216 32.255 32.500 -0.048 0.000 0.724 201 K HN 0.341 nan 8.250 nan 0.000 0.446 202 K N 0.884 121.291 120.400 0.011 0.000 2.417 202 K HA 0.078 4.398 4.320 -0.000 0.000 0.196 202 K C 0.124 176.748 176.600 0.040 0.000 1.023 202 K CA 0.112 56.414 56.287 0.025 0.000 1.122 202 K CB 0.398 32.918 32.500 0.033 0.000 0.850 202 K HN 0.080 nan 8.250 nan 0.000 0.521 203 Q N 0.878 120.709 119.800 0.052 0.000 2.360 203 Q HA 0.131 4.471 4.340 -0.000 0.000 0.254 203 Q C -2.005 174.015 176.000 0.032 0.000 0.975 203 Q CA -1.740 54.100 55.803 0.060 0.000 0.912 203 Q CB 1.467 30.270 28.738 0.108 0.000 1.212 203 Q HN -0.021 nan 8.270 nan 0.000 0.452 204 P HA -0.119 nan 4.420 nan 0.000 0.215 204 P C 0.543 177.853 177.300 0.017 0.000 1.157 204 P CA 1.138 64.247 63.100 0.015 0.000 0.863 204 P CB 0.507 32.214 31.700 0.012 0.000 0.787 205 D N -1.505 118.910 120.400 0.025 0.000 2.392 205 D HA 0.101 4.741 4.640 -0.000 0.000 0.206 205 D C 0.682 177.000 176.300 0.029 0.000 1.046 205 D CA -0.045 53.969 54.000 0.024 0.000 0.865 205 D CB 0.164 40.981 40.800 0.028 0.000 0.969 205 D HN 0.167 nan 8.370 nan 0.000 0.509 206 I N -3.119 117.474 120.570 0.039 0.000 2.797 206 I HA 0.614 4.784 4.170 -0.000 0.000 0.307 206 I C -0.144 175.990 176.117 0.028 0.000 1.033 206 I CA -0.722 60.604 61.300 0.044 0.000 1.071 206 I CB 2.276 40.321 38.000 0.075 0.000 1.255 206 I HN -0.313 nan 8.210 nan 0.000 0.445 207 T N 1.171 115.737 114.554 0.021 0.000 2.887 207 T HA 0.368 4.718 4.350 -0.000 0.000 0.292 207 T C 0.555 175.251 174.700 -0.007 0.000 1.087 207 T CA -0.610 61.487 62.100 -0.005 0.000 1.009 207 T CB 1.634 70.497 68.868 -0.007 0.000 1.203 207 T HN 0.825 nan 8.240 nan 0.000 0.518 208 N N 0.570 119.248 118.700 -0.037 0.000 2.205 208 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 208 N C 1.854 177.372 175.510 0.013 0.000 1.015 208 N CA 1.180 54.212 53.050 -0.029 0.000 0.862 208 N CB 0.012 38.467 38.487 -0.053 0.000 0.986 208 N HN 0.416 nan 8.380 nan 0.000 0.429 209 S N 0.290 115.996 115.700 0.010 0.000 2.406 209 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 209 S C 1.843 176.467 174.600 0.040 0.000 1.020 209 S CA 0.634 58.848 58.200 0.023 0.000 0.965 209 S CB -0.006 63.196 63.200 0.004 0.000 0.798 209 S HN 0.213 nan 8.310 nan 0.000 0.488 210 M N 0.617 120.239 119.600 0.036 0.000 2.132 210 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 210 M C 2.470 178.813 176.300 0.071 0.000 1.065 210 M CA 1.341 56.669 55.300 0.047 0.000 1.122 210 M CB -0.364 32.262 32.600 0.043 0.000 1.365 210 M HN 0.286 nan 8.290 nan 0.000 0.411 211 R N 0.616 121.161 120.500 0.076 0.000 2.091 211 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 211 R C 2.161 178.522 176.300 0.101 0.000 1.136 211 R CA 1.723 57.882 56.100 0.098 0.000 0.959 211 R CB -0.294 30.064 30.300 0.097 0.000 0.856 211 R HN 0.367 nan 8.270 nan 0.000 0.437 212 A N 1.032 123.910 122.820 0.096 0.000 1.940 212 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 212 A C 2.133 179.793 177.584 0.126 0.000 1.176 212 A CA 1.553 53.661 52.037 0.117 0.000 0.631 212 A CB -0.495 18.594 19.000 0.148 0.000 0.814 212 A HN 0.381 nan 8.150 nan 0.000 0.446 213 I N -1.101 119.539 120.570 0.116 0.000 2.252 213 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 213 I C 2.413 178.635 176.117 0.174 0.000 1.102 213 I CA 1.008 62.383 61.300 0.125 0.000 1.385 213 I CB -0.302 37.747 38.000 0.081 0.000 1.064 213 I HN 0.383 nan 8.210 nan 0.000 0.414 214 L N 0.714 122.037 121.223 0.167 0.000 1.994 214 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 214 L C 2.430 179.472 176.870 0.287 0.000 1.071 214 L CA 1.861 56.848 54.840 0.246 0.000 0.745 214 L CB -0.525 41.647 42.059 0.189 0.000 0.892 214 L HN -0.027 nan 8.230 nan 0.000 0.431 215 V N -0.134 119.884 119.914 0.173 0.000 2.343 215 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 215 V C 2.313 178.467 176.094 0.100 0.000 1.051 215 V CA 2.025 64.389 62.300 0.106 0.000 1.036 215 V CB -0.864 30.991 31.823 0.054 0.000 0.654 215 V HN 0.580 nan 8.190 nan 0.000 0.451 216 D N -1.282 119.197 120.400 0.132 0.000 2.144 216 D HA -0.252 4.388 4.640 -0.000 0.000 0.200 216 D C 1.877 178.282 176.300 0.176 0.000 0.978 216 D CA 1.244 55.321 54.000 0.128 0.000 0.833 216 D CB -0.210 40.672 40.800 0.137 0.000 0.961 216 D HN 0.568 nan 8.370 nan 0.000 0.470 217 W N 0.705 122.040 121.300 0.058 0.000 2.425 217 W HA -0.011 4.649 4.660 -0.000 0.000 0.277 217 W C 1.385 177.950 176.519 0.077 0.000 1.231 217 W CA 0.919 58.304 57.345 0.067 0.000 1.248 217 W CB -0.213 29.287 29.460 0.067 0.000 1.117 217 W HN 0.026 nan 8.180 nan 0.000 0.568 218 L N -0.285 120.879 121.223 -0.098 0.000 2.156 218 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 218 L C 2.241 179.006 176.870 -0.175 0.000 1.095 218 L CA 0.729 55.403 54.840 -0.277 0.000 0.770 218 L CB -0.948 41.059 42.059 -0.087 0.000 0.914 218 L HN -0.172 nan 8.230 nan 0.000 0.439 219 V N -0.107 119.766 119.914 -0.068 0.000 2.343 219 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 219 V C 2.295 178.369 176.094 -0.033 0.000 1.051 219 V CA 1.758 64.045 62.300 -0.021 0.000 1.036 219 V CB -0.421 31.417 31.823 0.025 0.000 0.654 219 V HN 0.464 nan 8.190 nan 0.000 0.451 220 E N -0.267 119.897 120.200 -0.059 0.000 2.152 220 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 220 E C 2.245 178.793 176.600 -0.086 0.000 0.983 220 E CA 1.107 57.483 56.400 -0.040 0.000 0.818 220 E CB -0.082 29.628 29.700 0.017 0.000 0.758 220 E HN 0.451 nan 8.360 nan 0.000 0.467 221 V N 0.750 120.516 119.914 -0.246 0.000 2.427 221 V HA -0.184 3.935 4.120 -0.000 0.000 0.248 221 V C 2.295 178.394 176.094 0.007 0.000 1.051 221 V CA 1.945 64.137 62.300 -0.180 0.000 1.048 221 V CB -0.787 30.741 31.823 -0.492 0.000 0.666 221 V HN 0.388 nan 8.190 nan 0.000 0.456 222 G N -0.645 108.140 108.800 -0.026 0.000 2.402 222 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 222 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 222 G C 1.509 176.448 174.900 0.064 0.000 1.162 222 G CA 0.537 45.662 45.100 0.042 0.000 0.777 222 G HN 0.440 nan 8.290 nan 0.000 0.539 223 E N 0.372 120.595 120.200 0.038 0.000 2.072 223 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 223 E C 2.276 178.877 176.600 0.002 0.000 0.985 223 E CA 1.007 57.425 56.400 0.031 0.000 0.801 223 E CB -0.276 29.441 29.700 0.028 0.000 0.750 223 E HN 0.687 nan 8.360 nan 0.000 0.452 224 E N -0.661 119.531 120.200 -0.013 0.000 2.106 224 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 224 E C 0.851 177.281 176.600 -0.283 0.000 0.984 224 E CA 0.814 57.137 56.400 -0.129 0.000 0.806 224 E CB 0.008 29.634 29.700 -0.124 0.000 0.750 224 E HN 0.255 nan 8.360 nan 0.000 0.458 225 Y N 0.241 120.510 120.300 -0.052 0.000 2.524 225 Y HA 0.281 4.831 4.550 0.000 0.000 0.266 225 Y C -0.276 175.612 175.900 -0.020 0.000 1.180 225 Y CA -0.150 57.917 58.100 -0.056 0.000 1.244 225 Y CB 0.480 38.871 38.460 -0.116 0.000 1.125 225 Y HN -0.165 nan 8.280 nan 0.000 0.524 226 K N 0.985 121.425 120.400 0.066 0.000 3.451 226 K HA -0.209 4.111 4.320 -0.000 0.000 0.273 226 K C -0.746 175.907 176.600 0.090 0.000 0.944 226 K CA 0.239 56.561 56.287 0.058 0.000 0.734 226 K CB -1.713 30.806 32.500 0.031 0.000 1.437 226 K HN 0.370 nan 8.250 nan 0.000 0.454 227 L N 0.861 122.147 121.223 0.105 0.000 2.416 227 L HA 0.224 4.564 4.340 -0.000 0.000 0.262 227 L C 1.123 178.053 176.870 0.100 0.000 1.093 227 L CA -1.055 53.850 54.840 0.108 0.000 0.801 227 L CB 0.733 42.861 42.059 0.115 0.000 1.191 227 L HN 0.163 nan 8.230 nan 0.000 0.459 228 Q N 0.950 120.809 119.800 0.098 0.000 2.373 228 Q HA 0.058 4.398 4.340 -0.000 0.000 0.255 228 Q C 0.459 176.532 176.000 0.122 0.000 0.980 228 Q CA -0.089 55.774 55.803 0.100 0.000 0.882 228 Q CB 0.595 29.382 28.738 0.081 0.000 1.249 228 Q HN 0.425 nan 8.270 nan 0.000 0.438 229 N N 1.546 120.334 118.700 0.146 0.000 2.364 229 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 229 N C 1.350 176.981 175.510 0.202 0.000 1.022 229 N CA 0.886 54.050 53.050 0.190 0.000 0.883 229 N CB 0.193 38.816 38.487 0.226 0.000 0.965 229 N HN 0.566 nan 8.380 nan 0.000 0.438 230 E N 0.237 120.505 120.200 0.113 0.000 2.107 230 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 230 E C 1.495 178.161 176.600 0.110 0.000 0.982 230 E CA 1.144 57.590 56.400 0.077 0.000 0.809 230 E CB -0.365 29.356 29.700 0.035 0.000 0.756 230 E HN 0.137 nan 8.360 nan 0.000 0.459 231 T N 1.112 115.730 114.554 0.105 0.000 2.759 231 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 231 T C 1.751 176.481 174.700 0.050 0.000 1.042 231 T CA 1.274 63.429 62.100 0.091 0.000 1.140 231 T CB -0.314 68.616 68.868 0.103 0.000 0.864 231 T HN 0.169 nan 8.240 nan 0.000 0.455 232 L N -0.349 120.921 121.223 0.078 0.000 2.046 232 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 232 L C 2.498 179.345 176.870 -0.038 0.000 1.077 232 L CA 1.665 56.518 54.840 0.022 0.000 0.747 232 L CB -0.233 41.851 42.059 0.040 0.000 0.896 232 L HN 0.317 nan 8.230 nan 0.000 0.432 233 H N -0.848 118.183 119.070 -0.065 0.000 2.389 233 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 233 H C 2.142 177.360 175.328 -0.182 0.000 1.081 233 H CA 1.610 57.605 56.048 -0.089 0.000 1.345 233 H CB 0.012 29.742 29.762 -0.053 0.000 1.393 233 H HN 0.240 nan 8.280 nan 0.000 0.520 234 L N -0.596 120.549 121.223 -0.130 0.000 2.056 234 L HA -0.106 4.233 4.340 -0.000 0.000 0.207 234 L C 2.695 179.006 176.870 -0.932 0.000 1.078 234 L CA 0.854 55.391 54.840 -0.504 0.000 0.749 234 L CB -0.502 41.321 42.059 -0.393 0.000 0.901 234 L HN 0.314 nan 8.230 nan 0.000 0.433 235 A N -0.186 122.333 122.820 -0.503 0.000 1.908 235 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 235 A C 2.323 179.775 177.584 -0.220 0.000 1.181 235 A CA 1.874 53.715 52.037 -0.327 0.000 0.627 235 A CB -0.834 18.104 19.000 -0.103 0.000 0.818 235 A HN 0.206 nan 8.150 nan 0.000 0.445 236 V N 1.206 121.011 119.914 -0.182 0.000 2.427 236 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 236 V C 2.481 178.527 176.094 -0.080 0.000 1.051 236 V CA 2.027 64.269 62.300 -0.097 0.000 1.048 236 V CB -0.968 30.789 31.823 -0.110 0.000 0.666 236 V HN 0.790 nan 8.190 nan 0.000 0.456 237 N N -0.345 118.257 118.700 -0.162 0.000 2.188 237 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 237 N C 1.976 177.498 175.510 0.019 0.000 1.018 237 N CA 1.568 54.564 53.050 -0.090 0.000 0.858 237 N CB -0.116 38.292 38.487 -0.131 0.000 0.989 237 N HN 0.468 nan 8.380 nan 0.000 0.426 238 Y N 1.675 121.949 120.300 -0.044 0.000 2.145 238 Y HA -0.048 4.502 4.550 0.000 0.000 0.286 238 Y C 2.527 178.408 175.900 -0.032 0.000 1.145 238 Y CA 0.356 58.419 58.100 -0.062 0.000 1.148 238 Y CB -0.922 37.475 38.460 -0.104 0.000 0.981 238 Y HN 0.023 nan 8.280 nan 0.000 0.507 239 I N 0.096 120.733 120.570 0.111 0.000 2.118 239 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 239 I C 1.959 178.110 176.117 0.057 0.000 1.070 239 I CA 1.838 63.184 61.300 0.076 0.000 1.327 239 I CB -0.425 37.612 38.000 0.063 0.000 1.034 239 I HN 0.115 nan 8.210 nan 0.000 0.405 240 D N 0.490 120.908 120.400 0.030 0.000 2.178 240 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 240 D C 2.358 178.534 176.300 -0.206 0.000 0.980 240 D CA 1.098 55.063 54.000 -0.058 0.000 0.842 240 D CB -0.182 40.668 40.800 0.082 0.000 0.948 240 D HN 0.282 nan 8.370 nan 0.000 0.472 241 R N -0.739 119.729 120.500 -0.055 0.000 2.090 241 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 241 R C 2.148 178.407 176.300 -0.069 0.000 1.110 241 R CA 0.499 56.564 56.100 -0.059 0.000 0.973 241 R CB -0.303 30.009 30.300 0.019 0.000 0.869 241 R HN 0.166 nan 8.270 nan 0.000 0.440 242 F N 1.000 120.859 119.950 -0.152 0.000 2.163 242 F HA -0.050 4.477 4.527 -0.000 0.000 0.297 242 F C 1.630 177.317 175.800 -0.188 0.000 1.094 242 F CA 1.213 59.126 58.000 -0.146 0.000 1.290 242 F CB 0.102 39.038 39.000 -0.105 0.000 1.017 242 F HN -0.103 nan 8.300 nan 0.000 0.483 243 L N -0.737 120.429 121.223 -0.095 0.000 2.465 243 L HA -0.110 4.230 4.340 -0.000 0.000 0.224 243 L C 2.171 178.714 176.870 -0.544 0.000 1.145 243 L CA 0.539 55.212 54.840 -0.278 0.000 0.834 243 L CB -0.639 41.288 42.059 -0.220 0.000 0.944 243 L HN 0.068 nan 8.230 nan 0.000 0.451 244 S N -0.612 114.742 115.700 -0.575 0.000 2.436 244 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 244 S C 1.947 176.418 174.600 -0.215 0.000 1.014 244 S CA 1.315 59.286 58.200 -0.382 0.000 0.950 244 S CB 0.110 63.147 63.200 -0.271 0.000 0.784 244 S HN 0.618 nan 8.310 nan 0.000 0.504 245 S N -0.764 114.779 115.700 -0.261 0.000 2.589 245 S HA 0.396 4.866 4.470 -0.000 0.000 0.235 245 S C 0.296 174.730 174.600 -0.275 0.000 1.051 245 S CA -0.400 57.665 58.200 -0.226 0.000 0.978 245 S CB 0.230 63.301 63.200 -0.215 0.000 0.929 245 S HN 0.121 nan 8.310 nan 0.000 0.523 246 M N 2.487 121.845 119.600 -0.404 0.000 2.311 246 M HA 0.511 4.991 4.480 -0.000 0.000 0.325 246 M C -0.848 175.321 176.300 -0.218 0.000 1.061 246 M CA -0.225 54.835 55.300 -0.400 0.000 0.957 246 M CB 1.521 33.643 32.600 -0.797 0.000 1.646 246 M HN -0.011 nan 8.290 nan 0.000 0.434 247 S N 2.170 117.801 115.700 -0.115 0.000 2.523 247 S HA 0.584 5.054 4.470 -0.000 0.000 0.275 247 S C -0.057 174.545 174.600 0.004 0.000 1.281 247 S CA -0.677 57.503 58.200 -0.033 0.000 1.050 247 S CB 0.836 64.026 63.200 -0.017 0.000 0.937 247 S HN 0.496 nan 8.310 nan 0.000 0.492 248 V N 4.126 124.070 119.914 0.049 0.000 2.709 248 V HA 0.395 4.515 4.120 -0.000 0.000 0.308 248 V C -0.524 175.612 176.094 0.069 0.000 1.062 248 V CA -0.918 61.431 62.300 0.083 0.000 0.901 248 V CB 1.769 33.678 31.823 0.143 0.000 1.003 248 V HN 0.600 nan 8.190 nan 0.000 0.425 249 L N 4.149 125.409 121.223 0.061 0.000 2.439 249 L HA 0.465 4.805 4.340 -0.000 0.000 0.261 249 L C 1.907 178.812 176.870 0.059 0.000 1.153 249 L CA 0.104 54.976 54.840 0.052 0.000 0.808 249 L CB 0.708 42.794 42.059 0.044 0.000 1.126 249 L HN 0.795 nan 8.230 nan 0.000 0.460 250 R N 0.866 121.396 120.500 0.049 0.000 2.105 250 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 250 R C 1.398 177.732 176.300 0.056 0.000 1.135 250 R CA 1.428 57.556 56.100 0.047 0.000 0.967 250 R CB -0.912 29.406 30.300 0.030 0.000 0.861 250 R HN 0.757 nan 8.270 nan 0.000 0.442 251 G N 0.906 109.742 108.800 0.060 0.000 2.559 251 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 251 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 251 G C 1.176 176.179 174.900 0.172 0.000 1.126 251 G CA 0.169 45.320 45.100 0.085 0.000 0.778 251 G HN 0.181 nan 8.290 nan 0.000 0.543 252 K N -0.512 119.962 120.400 0.122 0.000 2.373 252 K HA 0.252 4.572 4.320 -0.000 0.000 0.200 252 K C 1.823 178.437 176.600 0.023 0.000 1.054 252 K CA -0.436 55.898 56.287 0.079 0.000 1.065 252 K CB 0.137 32.665 32.500 0.046 0.000 0.886 252 K HN 0.242 nan 8.250 nan 0.000 0.546 253 L N 2.222 123.482 121.223 0.063 0.000 2.079 253 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 253 L C 2.276 179.170 176.870 0.040 0.000 1.081 253 L CA 1.942 56.816 54.840 0.057 0.000 0.752 253 L CB -0.357 41.746 42.059 0.073 0.000 0.896 253 L HN 0.234 nan 8.230 nan 0.000 0.433 254 Q N -1.568 118.270 119.800 0.063 0.000 2.230 254 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 254 Q C 2.114 178.113 176.000 -0.001 0.000 0.963 254 Q CA 1.039 56.884 55.803 0.070 0.000 0.866 254 Q CB -0.035 28.737 28.738 0.057 0.000 0.931 254 Q HN 0.486 nan 8.270 nan 0.000 0.452 255 L N -0.242 120.786 121.223 -0.324 0.000 2.109 255 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 255 L C 1.958 178.628 176.870 -0.334 0.000 1.086 255 L CA 1.223 55.657 54.840 -0.678 0.000 0.760 255 L CB -0.339 41.068 42.059 -1.088 0.000 0.910 255 L HN 0.040 nan 8.230 nan 0.000 0.437 256 V N -0.171 119.596 119.914 -0.245 0.000 2.307 256 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 256 V C 2.580 178.568 176.094 -0.175 0.000 1.045 256 V CA 1.762 63.890 62.300 -0.287 0.000 1.024 256 V CB -1.579 30.105 31.823 -0.231 0.000 0.651 256 V HN 0.589 nan 8.190 nan 0.000 0.449 257 G N -0.604 108.181 108.800 -0.025 0.000 2.408 257 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 257 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 257 G C 1.688 176.657 174.900 0.116 0.000 1.150 257 G CA 1.442 46.596 45.100 0.089 0.000 0.776 257 G HN 0.471 nan 8.290 nan 0.000 0.542 258 T N 1.586 116.226 114.554 0.144 0.000 2.777 258 T HA 0.067 4.417 4.350 -0.000 0.000 0.266 258 T C 2.843 177.491 174.700 -0.086 0.000 1.040 258 T CA 1.373 63.565 62.100 0.154 0.000 1.141 258 T CB -0.334 68.663 68.868 0.215 0.000 0.868 258 T HN 0.348 nan 8.240 nan 0.000 0.444 259 A N 1.575 124.307 122.820 -0.146 0.000 1.902 259 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 259 A C 2.650 180.113 177.584 -0.203 0.000 1.181 259 A CA 1.892 53.797 52.037 -0.220 0.000 0.623 259 A CB -1.154 17.688 19.000 -0.263 0.000 0.818 259 A HN 0.501 nan 8.150 nan 0.000 0.443 260 A N -1.193 121.548 122.820 -0.133 0.000 1.908 260 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 260 A C 2.191 179.795 177.584 0.033 0.000 1.181 260 A CA 2.276 54.315 52.037 0.003 0.000 0.627 260 A CB -0.459 18.562 19.000 0.034 0.000 0.818 260 A HN 0.524 nan 8.150 nan 0.000 0.445 261 M N -1.050 118.516 119.600 -0.056 0.000 2.200 261 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 261 M C 1.835 177.987 176.300 -0.248 0.000 1.066 261 M CA 1.242 56.508 55.300 -0.057 0.000 1.127 261 M CB -0.433 32.194 32.600 0.045 0.000 1.379 261 M HN 0.385 nan 8.290 nan 0.000 0.420 262 L N -0.359 120.500 121.223 -0.607 0.000 2.046 262 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 262 L C 1.955 178.646 176.870 -0.298 0.000 1.077 262 L CA 1.903 56.234 54.840 -0.848 0.000 0.747 262 L CB -0.744 40.791 42.059 -0.873 0.000 0.896 262 L HN 0.373 nan 8.230 nan 0.000 0.432 263 L N -0.687 120.436 121.223 -0.167 0.000 2.072 263 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 263 L C 2.655 179.596 176.870 0.118 0.000 1.079 263 L CA 1.102 55.906 54.840 -0.060 0.000 0.752 263 L CB -0.811 41.150 42.059 -0.164 0.000 0.906 263 L HN 0.365 nan 8.230 nan 0.000 0.436 264 A N -0.844 122.119 122.820 0.238 0.000 1.978 264 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 264 A C 2.459 180.166 177.584 0.206 0.000 1.170 264 A CA 2.090 54.298 52.037 0.284 0.000 0.636 264 A CB -0.479 18.592 19.000 0.119 0.000 0.810 264 A HN 0.399 nan 8.150 nan 0.000 0.448 265 S N -0.553 115.222 115.700 0.126 0.000 2.387 265 S HA -0.071 4.399 4.470 -0.000 0.000 0.226 265 S C 1.875 176.551 174.600 0.126 0.000 1.026 265 S CA 1.315 59.598 58.200 0.138 0.000 0.972 265 S CB -0.130 63.179 63.200 0.183 0.000 0.814 265 S HN 0.638 nan 8.310 nan 0.000 0.477 266 K N 0.046 120.511 120.400 0.109 0.000 2.217 266 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 266 K C 1.676 178.362 176.600 0.143 0.000 1.051 266 K CA 0.910 57.258 56.287 0.102 0.000 0.952 266 K CB -0.145 32.400 32.500 0.075 0.000 0.736 266 K HN 0.322 nan 8.250 nan 0.000 0.453 267 F N 1.296 121.269 119.950 0.038 0.000 2.270 267 F HA -0.060 4.467 4.527 -0.000 0.000 0.295 267 F C 2.098 177.918 175.800 0.032 0.000 1.087 267 F CA 1.208 59.235 58.000 0.044 0.000 1.365 267 F CB 0.361 39.414 39.000 0.088 0.000 1.056 267 F HN -0.113 nan 8.300 nan 0.000 0.506 268 E N -0.201 120.069 120.200 0.116 0.000 2.372 268 E HA 0.067 4.417 4.350 -0.000 0.000 0.201 268 E C 0.169 176.760 176.600 -0.016 0.000 0.938 268 E CA 0.140 56.549 56.400 0.015 0.000 0.944 268 E CB 0.068 29.851 29.700 0.138 0.000 0.937 268 E HN 0.181 nan 8.360 nan 0.000 0.495 269 E N 0.337 120.548 120.200 0.018 0.000 2.319 269 E HA 0.146 4.496 4.350 -0.000 0.000 0.268 269 E C 1.220 177.775 176.600 -0.076 0.000 1.050 269 E CA -0.221 56.181 56.400 0.004 0.000 0.878 269 E CB 1.281 31.022 29.700 0.068 0.000 1.066 269 E HN 0.151 nan 8.360 nan 0.000 0.406 270 I N 0.623 121.114 120.570 -0.133 0.000 2.133 270 I HA -0.227 3.943 4.170 -0.000 0.000 0.238 270 I C 0.258 176.048 176.117 -0.546 0.000 1.074 270 I CA 1.372 62.460 61.300 -0.353 0.000 1.342 270 I CB -0.040 37.738 38.000 -0.370 0.000 1.053 270 I HN 0.355 nan 8.210 nan 0.000 0.404 271 Y N 1.905 122.227 120.300 0.037 0.000 2.426 271 Y HA 0.391 4.941 4.550 -0.000 0.000 0.325 271 Y C -2.184 173.759 175.900 0.072 0.000 0.989 271 Y CA -3.231 54.898 58.100 0.049 0.000 1.284 271 Y CB 0.122 38.607 38.460 0.042 0.000 1.104 271 Y HN -0.011 nan 8.280 nan 0.000 0.481 272 P HA 0.245 nan 4.420 nan 0.000 0.274 272 P C -2.598 174.835 177.300 0.220 0.000 1.237 272 P CA -1.424 61.799 63.100 0.205 0.000 0.793 272 P CB 0.559 32.370 31.700 0.186 0.000 0.977 273 P HA 0.133 nan 4.420 nan 0.000 0.269 273 P C 0.069 177.490 177.300 0.203 0.000 1.215 273 P CA 0.149 63.314 63.100 0.109 0.000 0.780 273 P CB 0.393 31.930 31.700 -0.271 0.000 0.898 274 E N 0.118 120.398 120.200 0.132 0.000 2.409 274 E HA 0.014 4.364 4.350 -0.000 0.000 0.257 274 E C 1.143 177.883 176.600 0.233 0.000 1.150 274 E CA -0.519 55.975 56.400 0.157 0.000 0.942 274 E CB 0.439 30.199 29.700 0.100 0.000 0.979 274 E HN 0.102 nan 8.360 nan 0.000 0.447 275 V N 1.677 121.717 119.914 0.210 0.000 2.407 275 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 275 V C 2.069 178.293 176.094 0.216 0.000 1.055 275 V CA 2.141 64.585 62.300 0.239 0.000 1.049 275 V CB -0.846 31.058 31.823 0.134 0.000 0.662 275 V HN 0.824 nan 8.190 nan 0.000 0.455 276 A N -0.092 122.817 122.820 0.149 0.000 1.958 276 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 276 A C 2.212 179.885 177.584 0.149 0.000 1.178 276 A CA 1.956 54.072 52.037 0.132 0.000 0.642 276 A CB -0.368 18.685 19.000 0.088 0.000 0.816 276 A HN 0.572 nan 8.150 nan 0.000 0.453 277 E N -1.079 119.180 120.200 0.098 0.000 2.112 277 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 277 E C 1.569 178.138 176.600 -0.053 0.000 0.979 277 E CA 0.746 57.158 56.400 0.021 0.000 0.814 277 E CB -0.379 29.244 29.700 -0.128 0.000 0.762 277 E HN 0.726 nan 8.360 nan 0.000 0.460 278 F N 0.551 120.508 119.950 0.012 0.000 2.502 278 F HA -0.104 4.423 4.527 0.000 0.000 0.298 278 F C 2.239 178.122 175.800 0.140 0.000 1.111 278 F CA 0.429 58.443 58.000 0.022 0.000 1.445 278 F CB -0.051 38.944 39.000 -0.008 0.000 1.081 278 F HN -0.149 nan 8.300 nan 0.000 0.558 279 V N -1.419 118.674 119.914 0.300 0.000 2.446 279 V HA -0.262 3.858 4.120 -0.000 0.000 0.244 279 V C 1.967 178.209 176.094 0.245 0.000 1.039 279 V CA 1.329 63.786 62.300 0.262 0.000 1.045 279 V CB -0.927 31.023 31.823 0.212 0.000 0.681 279 V HN 0.338 nan 8.190 nan 0.000 0.459 280 Y N 2.033 122.414 120.300 0.135 0.000 2.274 280 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 280 Y C 2.243 178.243 175.900 0.168 0.000 1.145 280 Y CA 2.030 60.206 58.100 0.126 0.000 1.203 280 Y CB -0.244 38.285 38.460 0.114 0.000 0.984 280 Y HN 0.404 nan 8.280 nan 0.000 0.533 281 I N -1.635 119.071 120.570 0.225 0.000 2.756 281 I HA -0.104 4.066 4.170 -0.000 0.000 0.262 281 I C 1.646 177.952 176.117 0.315 0.000 1.225 281 I CA 1.637 63.098 61.300 0.269 0.000 1.472 281 I CB -0.908 37.300 38.000 0.346 0.000 1.094 281 I HN 0.276 nan 8.210 nan 0.000 0.454 282 T N -2.943 111.740 114.554 0.216 0.000 3.188 282 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 282 T C 0.784 175.430 174.700 -0.090 0.000 1.077 282 T CA 0.138 62.284 62.100 0.077 0.000 0.967 282 T CB -0.470 68.491 68.868 0.155 0.000 1.006 282 T HN 0.457 nan 8.240 nan 0.000 0.552 283 D N 2.030 122.356 120.400 -0.124 0.000 2.723 283 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 283 D C -0.422 175.802 176.300 -0.125 0.000 1.138 283 D CA 0.980 54.877 54.000 -0.171 0.000 0.676 283 D CB -1.912 38.793 40.800 -0.158 0.000 1.069 283 D HN 0.589 nan 8.370 nan 0.000 0.430 284 D N -1.712 118.645 120.400 -0.072 0.000 2.737 284 D HA -0.199 4.441 4.640 -0.000 0.000 0.233 284 D C 1.130 177.357 176.300 -0.121 0.000 1.155 284 D CA 1.448 55.424 54.000 -0.040 0.000 0.667 284 D CB -1.112 39.684 40.800 -0.008 0.000 1.060 284 D HN 0.420 nan 8.370 nan 0.000 0.427 285 T N -1.728 112.678 114.554 -0.247 0.000 2.904 285 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 285 T C 0.662 175.024 174.700 -0.563 0.000 1.059 285 T CA 1.079 62.884 62.100 -0.491 0.000 1.137 285 T CB 0.065 68.423 68.868 -0.851 0.000 0.879 285 T HN 0.292 nan 8.240 nan 0.000 0.467 286 Y N 0.889 121.193 120.300 0.006 0.000 2.598 286 Y HA 0.524 5.074 4.550 -0.000 0.000 0.340 286 Y C 0.749 176.669 175.900 0.033 0.000 1.038 286 Y CA -1.853 56.257 58.100 0.018 0.000 1.100 286 Y CB 0.776 39.249 38.460 0.022 0.000 1.281 286 Y HN -0.092 nan 8.280 nan 0.000 0.488 287 T N -2.784 111.889 114.554 0.197 0.000 2.897 287 T HA 0.287 4.637 4.350 -0.000 0.000 0.278 287 T C 0.963 175.737 174.700 0.123 0.000 0.981 287 T CA -0.867 61.309 62.100 0.126 0.000 0.973 287 T CB 1.500 70.420 68.868 0.087 0.000 1.092 287 T HN 0.741 nan 8.240 nan 0.000 0.543 288 K N 0.111 120.569 120.400 0.097 0.000 2.097 288 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 288 K C 2.256 178.891 176.600 0.059 0.000 1.050 288 K CA 0.804 57.142 56.287 0.086 0.000 0.938 288 K CB -0.089 32.457 32.500 0.076 0.000 0.718 288 K HN 0.480 nan 8.250 nan 0.000 0.442 289 K N 1.081 121.511 120.400 0.051 0.000 2.009 289 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 289 K C 2.045 178.657 176.600 0.021 0.000 1.049 289 K CA 1.806 58.111 56.287 0.030 0.000 0.929 289 K CB -0.112 32.405 32.500 0.028 0.000 0.714 289 K HN 0.334 nan 8.250 nan 0.000 0.440 290 Q N -0.026 119.796 119.800 0.036 0.000 2.084 290 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 290 Q C 2.140 178.120 176.000 -0.032 0.000 0.978 290 Q CA 1.411 57.221 55.803 0.012 0.000 0.844 290 Q CB 0.010 28.780 28.738 0.053 0.000 0.898 290 Q HN 0.098 nan 8.270 nan 0.000 0.426 291 V N 0.581 120.488 119.914 -0.011 0.000 2.358 291 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 291 V C 2.061 178.124 176.094 -0.052 0.000 1.047 291 V CA 1.220 63.493 62.300 -0.045 0.000 1.035 291 V CB -0.374 31.461 31.823 0.019 0.000 0.658 291 V HN 0.282 nan 8.190 nan 0.000 0.452 292 L N -0.335 120.877 121.223 -0.019 0.000 2.131 292 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 292 L C 2.538 179.399 176.870 -0.014 0.000 1.092 292 L CA 1.785 56.615 54.840 -0.015 0.000 0.759 292 L CB -0.805 41.255 42.059 0.000 0.000 0.903 292 L HN 0.232 nan 8.230 nan 0.000 0.435 293 R N -1.919 118.567 120.500 -0.023 0.000 2.093 293 R HA -0.079 4.261 4.340 -0.000 0.000 0.224 293 R C 2.107 178.403 176.300 -0.007 0.000 1.101 293 R CA 1.145 57.236 56.100 -0.016 0.000 0.979 293 R CB -0.350 29.936 30.300 -0.023 0.000 0.877 293 R HN 0.247 nan 8.270 nan 0.000 0.441 294 M N 1.541 121.103 119.600 -0.063 0.000 2.159 294 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 294 M C 1.990 178.199 176.300 -0.150 0.000 1.063 294 M CA 1.663 56.889 55.300 -0.124 0.000 1.110 294 M CB -0.244 32.232 32.600 -0.206 0.000 1.374 294 M HN 0.060 nan 8.290 nan 0.000 0.411 295 E N -1.268 118.857 120.200 -0.125 0.000 2.085 295 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 295 E C 2.128 178.654 176.600 -0.122 0.000 0.994 295 E CA 1.518 57.831 56.400 -0.144 0.000 0.801 295 E CB -0.443 29.193 29.700 -0.107 0.000 0.743 295 E HN 0.717 nan 8.360 nan 0.000 0.453 296 H N 0.074 119.063 119.070 -0.134 0.000 2.395 296 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 296 H C 2.276 177.531 175.328 -0.121 0.000 1.070 296 H CA 1.316 57.296 56.048 -0.113 0.000 1.356 296 H CB 0.151 29.882 29.762 -0.052 0.000 1.401 296 H HN 0.250 nan 8.280 nan 0.000 0.524 297 L N 0.683 121.920 121.223 0.023 0.000 2.056 297 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 297 L C 2.521 179.396 176.870 0.009 0.000 1.078 297 L CA 0.998 55.860 54.840 0.036 0.000 0.749 297 L CB -0.711 41.413 42.059 0.108 0.000 0.901 297 L HN 0.031 nan 8.230 nan 0.000 0.433 298 V N -0.458 119.381 119.914 -0.125 0.000 2.343 298 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 298 V C 2.556 178.488 176.094 -0.269 0.000 1.051 298 V CA 1.961 64.148 62.300 -0.187 0.000 1.036 298 V CB -0.558 31.031 31.823 -0.391 0.000 0.654 298 V HN 0.411 nan 8.190 nan 0.000 0.451 299 L N -0.138 120.818 121.223 -0.445 0.000 2.046 299 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 299 L C 2.606 179.021 176.870 -0.758 0.000 1.077 299 L CA 2.118 56.487 54.840 -0.786 0.000 0.747 299 L CB -0.529 40.895 42.059 -1.059 0.000 0.896 299 L HN 0.343 nan 8.230 nan 0.000 0.432 300 K N -0.116 119.992 120.400 -0.486 0.000 2.057 300 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 300 K C 1.959 178.467 176.600 -0.153 0.000 1.050 300 K CA 1.281 57.406 56.287 -0.271 0.000 0.935 300 K CB 0.056 32.456 32.500 -0.166 0.000 0.715 300 K HN 0.066 nan 8.250 nan 0.000 0.439 301 V N 1.745 121.597 119.914 -0.102 0.000 2.427 301 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 301 V C 2.081 178.122 176.094 -0.087 0.000 1.051 301 V CA 1.407 63.663 62.300 -0.073 0.000 1.048 301 V CB -0.279 31.525 31.823 -0.032 0.000 0.666 301 V HN 0.341 nan 8.190 nan 0.000 0.456 302 L N 0.772 121.921 121.223 -0.123 0.000 2.599 302 L HA 0.052 4.392 4.340 -0.000 0.000 0.230 302 L C 1.360 178.155 176.870 -0.126 0.000 1.141 302 L CA 0.808 55.565 54.840 -0.137 0.000 0.877 302 L CB -1.028 40.896 42.059 -0.225 0.000 1.009 302 L HN 0.687 nan 8.230 nan 0.000 0.447 303 T N -3.777 110.711 114.554 -0.110 0.000 3.852 303 T HA -0.331 4.019 4.350 -0.000 0.000 0.361 303 T C 0.417 175.211 174.700 0.157 0.000 0.759 303 T CA 0.681 62.801 62.100 0.033 0.000 1.899 303 T CB -2.781 66.114 68.868 0.045 0.000 1.822 303 T HN 0.353 nan 8.240 nan 0.000 0.778 304 F N -1.125 118.747 119.950 -0.131 0.000 3.034 304 F HA -0.157 4.370 4.527 -0.000 0.000 0.286 304 F C 0.481 176.195 175.800 -0.143 0.000 0.804 304 F CA 1.174 59.089 58.000 -0.143 0.000 1.161 304 F CB -1.539 37.400 39.000 -0.101 0.000 1.317 304 F HN 0.494 nan 8.300 nan 0.000 0.453 305 D N 1.819 122.200 120.400 -0.031 0.000 2.468 305 D HA 0.361 5.001 4.640 -0.000 0.000 0.218 305 D C 1.143 177.349 176.300 -0.156 0.000 1.155 305 D CA -0.098 53.870 54.000 -0.053 0.000 0.924 305 D CB 0.513 41.298 40.800 -0.024 0.000 1.029 305 D HN 0.314 nan 8.370 nan 0.000 0.515 306 L N 0.356 121.430 121.223 -0.249 0.000 2.638 306 L HA 0.217 4.557 4.340 -0.000 0.000 0.232 306 L C 1.323 177.901 176.870 -0.486 0.000 1.099 306 L CA 0.024 54.608 54.840 -0.427 0.000 0.883 306 L CB 0.357 42.008 42.059 -0.680 0.000 1.136 306 L HN 0.171 nan 8.230 nan 0.000 0.492 307 A N 1.488 124.100 122.820 -0.348 0.000 3.063 307 A HA 0.581 4.901 4.320 -0.000 0.000 0.263 307 A C 0.651 178.219 177.584 -0.027 0.000 1.736 307 A CA -0.162 51.803 52.037 -0.120 0.000 1.408 307 A CB -0.671 18.428 19.000 0.164 0.000 1.108 307 A HN 0.207 nan 8.150 nan 0.000 0.621 308 A N 2.252 125.056 122.820 -0.027 0.000 2.331 308 A HA 0.670 4.990 4.320 -0.000 0.000 0.283 308 A C -2.556 175.024 177.584 -0.008 0.000 1.142 308 A CA -1.598 50.435 52.037 -0.007 0.000 0.812 308 A CB 0.058 19.072 19.000 0.024 0.000 1.074 308 A HN 0.439 nan 8.150 nan 0.000 0.497 309 P HA 0.257 nan 4.420 nan 0.000 0.268 309 P C -0.044 177.302 177.300 0.077 0.000 1.205 309 P CA 0.346 63.449 63.100 0.005 0.000 0.771 309 P CB 0.833 32.584 31.700 0.085 0.000 0.858 310 T N -2.086 112.511 114.554 0.072 0.000 2.906 310 T HA 0.287 4.637 4.350 -0.000 0.000 0.295 310 T C 0.959 175.745 174.700 0.144 0.000 1.075 310 T CA -0.772 61.388 62.100 0.099 0.000 1.005 310 T CB 0.686 69.563 68.868 0.016 0.000 1.136 310 T HN -0.045 nan 8.240 nan 0.000 0.498 311 V N 1.568 121.565 119.914 0.140 0.000 2.324 311 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 311 V C 2.811 178.837 176.094 -0.113 0.000 1.060 311 V CA 2.543 64.882 62.300 0.066 0.000 1.042 311 V CB -1.260 30.629 31.823 0.109 0.000 0.650 311 V HN 1.016 nan 8.190 nan 0.000 0.450 312 N N -0.022 118.436 118.700 -0.403 0.000 2.149 312 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 312 N C 1.899 177.229 175.510 -0.301 0.000 1.019 312 N CA 1.776 54.543 53.050 -0.472 0.000 0.857 312 N CB -0.167 37.853 38.487 -0.778 0.000 0.997 312 N HN 0.595 nan 8.380 nan 0.000 0.426 313 Q N -1.237 118.414 119.800 -0.248 0.000 2.046 313 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 313 Q C 1.735 177.516 176.000 -0.365 0.000 0.975 313 Q CA 1.548 57.186 55.803 -0.275 0.000 0.836 313 Q CB -0.213 28.346 28.738 -0.299 0.000 0.896 313 Q HN 0.419 nan 8.270 nan 0.000 0.428 314 F N 0.543 120.277 119.950 -0.361 0.000 2.171 314 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 314 F C 2.037 177.270 175.800 -0.945 0.000 1.090 314 F CA 0.925 58.562 58.000 -0.606 0.000 1.293 314 F CB -0.219 38.424 39.000 -0.596 0.000 1.013 314 F HN 0.036 nan 8.300 nan 0.000 0.486 315 L N -0.626 120.267 121.223 -0.550 0.000 2.079 315 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 315 L C 2.331 178.513 176.870 -1.147 0.000 1.081 315 L CA 1.643 56.015 54.840 -0.780 0.000 0.752 315 L CB -0.952 40.759 42.059 -0.580 0.000 0.896 315 L HN 0.164 nan 8.230 nan 0.000 0.433 316 T N -1.323 112.819 114.554 -0.687 0.000 2.821 316 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 316 T C 1.857 176.414 174.700 -0.239 0.000 1.046 316 T CA 1.075 62.929 62.100 -0.410 0.000 1.139 316 T CB -0.092 68.678 68.868 -0.163 0.000 0.871 316 T HN 0.392 nan 8.240 nan 0.000 0.454 317 Q N -0.287 119.372 119.800 -0.235 0.000 2.049 317 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 317 Q C 2.137 178.184 176.000 0.078 0.000 0.971 317 Q CA 1.096 56.870 55.803 -0.049 0.000 0.833 317 Q CB -0.251 28.488 28.738 0.000 0.000 0.896 317 Q HN 0.524 nan 8.270 nan 0.000 0.434 318 Y N -0.223 119.961 120.300 -0.194 0.000 2.256 318 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 318 Y C 2.057 177.782 175.900 -0.291 0.000 1.155 318 Y CA 0.423 58.329 58.100 -0.323 0.000 1.203 318 Y CB -0.718 37.408 38.460 -0.555 0.000 0.980 318 Y HN 0.107 nan 8.280 nan 0.000 0.530 319 F N -0.469 119.381 119.950 -0.167 0.000 2.269 319 F HA -0.155 4.372 4.527 0.000 0.000 0.301 319 F C 2.121 177.945 175.800 0.041 0.000 1.082 319 F CA 0.413 58.365 58.000 -0.080 0.000 1.360 319 F CB -1.366 37.628 39.000 -0.010 0.000 1.041 319 F HN 0.041 nan 8.300 nan 0.000 0.512 320 L N -0.961 120.390 121.223 0.214 0.000 2.450 320 L HA -0.185 4.155 4.340 -0.000 0.000 0.224 320 L C 1.450 178.296 176.870 -0.041 0.000 1.149 320 L CA 0.977 55.846 54.840 0.050 0.000 0.816 320 L CB -0.640 41.368 42.059 -0.086 0.000 0.932 320 L HN 0.262 nan 8.230 nan 0.000 0.449 321 H N -0.667 118.445 119.070 0.071 0.000 2.507 321 H HA 0.219 4.775 4.556 -0.000 0.000 0.294 321 H C 0.219 175.641 175.328 0.157 0.000 1.064 321 H CA -0.225 55.860 56.048 0.061 0.000 1.138 321 H CB 0.430 30.189 29.762 -0.005 0.000 1.515 321 H HN 0.437 nan 8.280 nan 0.000 0.547 322 Q N 1.992 121.965 119.800 0.288 0.000 2.352 322 Q HA 0.081 4.421 4.340 -0.000 0.000 0.260 322 Q C 0.231 176.291 176.000 0.101 0.000 0.976 322 Q CA 0.059 56.007 55.803 0.241 0.000 0.881 322 Q CB 0.852 29.721 28.738 0.218 0.000 1.235 322 Q HN 0.471 nan 8.270 nan 0.000 0.419 323 Q N 1.936 121.774 119.800 0.063 0.000 2.786 323 Q HA 0.458 4.798 4.340 -0.000 0.000 0.240 323 Q C -2.732 173.270 176.000 0.005 0.000 0.928 323 Q CA -1.696 54.119 55.803 0.021 0.000 0.721 323 Q CB 1.067 29.812 28.738 0.011 0.000 1.318 323 Q HN 0.354 nan 8.270 nan 0.000 0.474 324 P HA 0.544 nan 4.420 nan 0.000 0.314 324 P C -0.671 176.632 177.300 0.004 0.000 1.306 324 P CA -0.595 62.505 63.100 0.001 0.000 0.782 324 P CB 0.657 32.351 31.700 -0.010 0.000 1.337 325 A N 0.744 123.562 122.820 -0.004 0.000 2.462 325 A HA 0.310 4.630 4.320 -0.000 0.000 0.243 325 A C 0.285 177.841 177.584 -0.048 0.000 1.076 325 A CA -0.048 51.977 52.037 -0.019 0.000 0.773 325 A CB -0.643 18.343 19.000 -0.024 0.000 1.010 325 A HN 0.637 nan 8.150 nan 0.000 0.493 326 N N 1.341 119.993 118.700 -0.079 0.000 2.454 326 N HA 0.144 4.884 4.740 -0.000 0.000 0.291 326 N C 0.341 175.752 175.510 -0.165 0.000 1.079 326 N CA -0.538 52.450 53.050 -0.104 0.000 0.893 326 N CB 1.674 40.114 38.487 -0.078 0.000 1.512 326 N HN 0.510 nan 8.380 nan 0.000 0.497 327 C N 2.838 122.004 119.300 -0.224 0.000 2.425 327 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 327 C C 2.346 177.129 174.990 -0.345 0.000 1.280 327 C CA 0.640 59.442 59.018 -0.359 0.000 1.744 327 C CB -0.525 26.794 27.740 -0.701 0.000 1.989 327 C HN 0.716 nan 8.230 nan 0.000 0.491 328 K N 0.738 120.979 120.400 -0.264 0.000 2.057 328 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 328 K C 1.890 178.479 176.600 -0.020 0.000 1.050 328 K CA 0.895 57.120 56.287 -0.102 0.000 0.935 328 K CB -0.409 32.058 32.500 -0.054 0.000 0.715 328 K HN 0.291 nan 8.250 nan 0.000 0.439 329 V N 1.361 121.248 119.914 -0.045 0.000 2.332 329 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 329 V C 1.882 177.996 176.094 0.033 0.000 1.055 329 V CA 1.909 64.213 62.300 0.007 0.000 1.038 329 V CB -0.369 31.450 31.823 -0.008 0.000 0.651 329 V HN 0.358 nan 8.190 nan 0.000 0.450 330 E N -0.187 119.927 120.200 -0.143 0.000 2.072 330 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 330 E C 2.401 179.089 176.600 0.147 0.000 0.985 330 E CA 1.510 57.717 56.400 -0.321 0.000 0.801 330 E CB -0.191 29.174 29.700 -0.559 0.000 0.750 330 E HN 0.477 nan 8.360 nan 0.000 0.452 331 S N 0.661 116.476 115.700 0.193 0.000 2.428 331 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 331 S C 1.780 176.580 174.600 0.334 0.000 1.014 331 S CA 0.361 58.794 58.200 0.387 0.000 0.957 331 S CB -0.028 63.449 63.200 0.462 0.000 0.784 331 S HN 0.112 nan 8.310 nan 0.000 0.499 332 L N 1.864 123.218 121.223 0.219 0.000 2.072 332 L HA 0.173 4.513 4.340 -0.000 0.000 0.205 332 L C 2.313 179.276 176.870 0.156 0.000 1.079 332 L CA 1.565 56.504 54.840 0.165 0.000 0.752 332 L CB -1.024 41.110 42.059 0.125 0.000 0.906 332 L HN 0.223 nan 8.230 nan 0.000 0.436 333 A N -0.632 122.335 122.820 0.245 0.000 1.877 333 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 333 A C 2.219 179.923 177.584 0.199 0.000 1.186 333 A CA 2.055 54.273 52.037 0.303 0.000 0.620 333 A CB -0.514 18.867 19.000 0.635 0.000 0.822 333 A HN 0.449 nan 8.150 nan 0.000 0.443 334 M N -1.682 118.075 119.600 0.262 0.000 2.080 334 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 334 M C 2.204 178.446 176.300 -0.096 0.000 1.068 334 M CA 1.546 56.952 55.300 0.177 0.000 1.109 334 M CB -1.303 31.517 32.600 0.367 0.000 1.342 334 M HN 0.556 nan 8.290 nan 0.000 0.405 335 F N 1.579 121.231 119.950 -0.496 0.000 2.095 335 F HA -0.204 4.323 4.527 0.000 0.000 0.298 335 F C 2.048 177.551 175.800 -0.494 0.000 1.104 335 F CA 1.583 59.025 58.000 -0.930 0.000 1.232 335 F CB -0.517 37.968 39.000 -0.858 0.000 0.987 335 F HN 0.013 nan 8.300 nan 0.000 0.475 336 L N -0.370 120.547 121.223 -0.511 0.000 2.156 336 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 336 L C 2.748 179.376 176.870 -0.403 0.000 1.095 336 L CA 1.049 55.568 54.840 -0.535 0.000 0.770 336 L CB -1.477 40.380 42.059 -0.338 0.000 0.914 336 L HN 0.338 nan 8.230 nan 0.000 0.439 337 G N -0.386 108.267 108.800 -0.245 0.000 2.408 337 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 337 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 337 G C 1.446 176.254 174.900 -0.153 0.000 1.150 337 G CA 0.259 45.278 45.100 -0.135 0.000 0.776 337 G HN 0.382 nan 8.290 nan 0.000 0.542 338 E N 0.025 120.099 120.200 -0.209 0.000 2.152 338 E HA 0.056 4.406 4.350 -0.000 0.000 0.192 338 E C 2.494 178.893 176.600 -0.336 0.000 0.983 338 E CA 0.117 56.379 56.400 -0.231 0.000 0.818 338 E CB -0.121 29.492 29.700 -0.146 0.000 0.758 338 E HN 0.360 nan 8.360 nan 0.000 0.467 339 L N 1.292 122.228 121.223 -0.478 0.000 2.191 339 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 339 L C 2.616 179.254 176.870 -0.387 0.000 1.103 339 L CA 1.202 55.765 54.840 -0.462 0.000 0.769 339 L CB -0.459 41.257 42.059 -0.572 0.000 0.908 339 L HN 0.193 nan 8.230 nan 0.000 0.438 340 S N -0.440 114.961 115.700 -0.499 0.000 2.453 340 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 340 S C 1.847 176.293 174.600 -0.257 0.000 1.005 340 S CA 0.550 58.333 58.200 -0.694 0.000 0.949 340 S CB -0.430 62.234 63.200 -0.893 0.000 0.774 340 S HN 0.391 nan 8.310 nan 0.000 0.510 341 L N 0.609 121.697 121.223 -0.225 0.000 2.217 341 L HA 0.029 4.369 4.340 -0.000 0.000 0.211 341 L C 2.410 179.242 176.870 -0.062 0.000 1.107 341 L CA 0.674 55.423 54.840 -0.151 0.000 0.783 341 L CB -0.485 41.422 42.059 -0.253 0.000 0.919 341 L HN 0.311 nan 8.230 nan 0.000 0.442 342 I N -0.436 120.092 120.570 -0.070 0.000 2.252 342 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 342 I C 0.302 176.464 176.117 0.075 0.000 1.102 342 I CA 1.249 62.542 61.300 -0.011 0.000 1.385 342 I CB -0.490 37.456 38.000 -0.089 0.000 1.064 342 I HN 0.194 nan 8.210 nan 0.000 0.414 343 D N 1.211 121.692 120.400 0.134 0.000 2.454 343 D HA 0.342 4.982 4.640 -0.000 0.000 0.225 343 D C 0.994 177.394 176.300 0.167 0.000 1.081 343 D CA -0.014 54.095 54.000 0.182 0.000 0.864 343 D CB 1.852 42.804 40.800 0.254 0.000 1.040 343 D HN 0.029 nan 8.370 nan 0.000 0.517 344 A N 2.691 125.554 122.820 0.071 0.000 2.066 344 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 344 A C 1.486 179.036 177.584 -0.058 0.000 1.157 344 A CA 1.028 53.077 52.037 0.020 0.000 0.670 344 A CB -0.154 18.825 19.000 -0.035 0.000 0.804 344 A HN 0.418 nan 8.150 nan 0.000 0.453 345 D N 0.836 121.193 120.400 -0.070 0.000 2.149 345 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 345 D C -0.365 175.827 176.300 -0.180 0.000 0.990 345 D CA 1.646 55.575 54.000 -0.117 0.000 0.839 345 D CB -1.140 39.609 40.800 -0.084 0.000 0.948 345 D HN 0.475 nan 8.370 nan 0.000 0.460 346 P HA 0.033 nan 4.420 nan 0.000 0.219 346 P C 0.706 177.777 177.300 -0.381 0.000 1.129 346 P CA 0.577 63.432 63.100 -0.408 0.000 0.910 346 P CB -0.042 31.278 31.700 -0.633 0.000 0.853 347 Y N -0.509 119.786 120.300 -0.008 0.000 2.502 347 Y HA 0.149 4.699 4.550 -0.000 0.000 0.295 347 Y C 1.803 177.696 175.900 -0.011 0.000 1.193 347 Y CA 0.061 58.196 58.100 0.059 0.000 1.295 347 Y CB -0.703 37.805 38.460 0.080 0.000 1.059 347 Y HN -0.125 nan 8.280 nan 0.000 0.514 348 L N 0.473 121.703 121.223 0.011 0.000 2.592 348 L HA 0.043 4.383 4.340 -0.000 0.000 0.227 348 L C 1.853 178.662 176.870 -0.102 0.000 1.127 348 L CA 0.778 55.616 54.840 -0.004 0.000 0.884 348 L CB -0.243 41.815 42.059 -0.001 0.000 1.065 348 L HN 0.166 nan 8.230 nan 0.000 0.457 349 K N -2.323 117.904 120.400 -0.288 0.000 2.374 349 K HA 0.083 4.402 4.320 -0.000 0.000 0.196 349 K C -0.706 175.632 176.600 -0.437 0.000 1.023 349 K CA -0.040 56.009 56.287 -0.397 0.000 1.103 349 K CB 0.101 32.290 32.500 -0.518 0.000 0.848 349 K HN 0.017 nan 8.250 nan 0.000 0.528 350 Y N 1.586 121.886 120.300 -0.000 0.000 2.352 350 Y HA 0.361 4.911 4.550 0.000 0.000 0.339 350 Y C 0.263 176.150 175.900 -0.022 0.000 0.992 350 Y CA -1.575 56.513 58.100 -0.020 0.000 1.100 350 Y CB 1.137 39.596 38.460 -0.001 0.000 1.192 350 Y HN -0.168 nan 8.280 nan 0.000 0.458 351 L N 5.298 126.581 121.223 0.100 0.000 2.461 351 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 351 L C -1.312 175.541 176.870 -0.028 0.000 1.197 351 L CA -1.382 53.472 54.840 0.023 0.000 0.836 351 L CB 0.503 42.559 42.059 -0.006 0.000 1.105 351 L HN 0.459 nan 8.230 nan 0.000 0.477 352 P HA -0.225 nan 4.420 nan 0.000 0.216 352 P C 1.591 178.724 177.300 -0.278 0.000 1.154 352 P CA 1.664 64.726 63.100 -0.064 0.000 0.865 352 P CB 0.081 31.824 31.700 0.071 0.000 0.789 353 S N -1.499 113.810 115.700 -0.652 0.000 2.382 353 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 353 S C 1.986 176.508 174.600 -0.129 0.000 1.027 353 S CA 1.492 59.213 58.200 -0.799 0.000 0.991 353 S CB -1.662 61.004 63.200 -0.890 0.000 0.823 353 S HN -0.017 nan 8.310 nan 0.000 0.469 354 V N 2.126 121.937 119.914 -0.173 0.000 2.407 354 V HA -0.020 4.100 4.120 -0.000 0.000 0.245 354 V C 2.437 178.392 176.094 -0.233 0.000 1.041 354 V CA 1.511 63.635 62.300 -0.293 0.000 1.040 354 V CB -0.673 30.944 31.823 -0.342 0.000 0.671 354 V HN 0.496 nan 8.190 nan 0.000 0.455 355 I N 0.800 121.286 120.570 -0.140 0.000 2.226 355 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 355 I C 2.697 178.776 176.117 -0.063 0.000 1.100 355 I CA 1.534 62.765 61.300 -0.115 0.000 1.374 355 I CB -0.716 37.246 38.000 -0.064 0.000 1.057 355 I HN 0.284 nan 8.210 nan 0.000 0.413 356 A N 1.161 123.974 122.820 -0.012 0.000 1.940 356 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 356 A C 2.427 180.196 177.584 0.308 0.000 1.176 356 A CA 2.000 54.091 52.037 0.090 0.000 0.631 356 A CB -1.342 17.641 19.000 -0.028 0.000 0.814 356 A HN 0.485 nan 8.150 nan 0.000 0.446 357 G N -0.705 108.228 108.800 0.221 0.000 2.394 357 G HA2 0.074 4.034 3.960 -0.000 0.000 0.214 357 G HA3 0.074 4.034 3.960 -0.000 0.000 0.214 357 G C 1.777 176.585 174.900 -0.153 0.000 1.176 357 G CA 1.283 46.337 45.100 -0.076 0.000 0.786 357 G HN 0.769 nan 8.290 nan 0.000 0.533 358 A N 1.326 124.031 122.820 -0.193 0.000 1.883 358 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 358 A C 2.825 180.423 177.584 0.023 0.000 1.186 358 A CA 2.469 54.418 52.037 -0.147 0.000 0.624 358 A CB -0.899 17.980 19.000 -0.202 0.000 0.822 358 A HN 0.819 nan 8.150 nan 0.000 0.444 359 A N -1.360 121.496 122.820 0.060 0.000 1.902 359 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 359 A C 2.056 179.808 177.584 0.279 0.000 1.181 359 A CA 1.760 53.862 52.037 0.109 0.000 0.623 359 A CB -0.684 18.362 19.000 0.077 0.000 0.818 359 A HN 0.637 nan 8.150 nan 0.000 0.443 360 F N 0.094 120.180 119.950 0.226 0.000 2.113 360 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 360 F C 2.165 178.163 175.800 0.330 0.000 1.103 360 F CA 1.817 60.035 58.000 0.362 0.000 1.248 360 F CB -0.988 38.342 39.000 0.550 0.000 0.999 360 F HN 0.519 nan 8.300 nan 0.000 0.475 361 H N -0.382 118.807 119.070 0.199 0.000 2.290 361 H HA -0.201 4.355 4.556 -0.000 0.000 0.298 361 H C 2.143 177.499 175.328 0.047 0.000 1.087 361 H CA 2.454 58.541 56.048 0.065 0.000 1.291 361 H CB -0.569 29.216 29.762 0.038 0.000 1.369 361 H HN 0.266 nan 8.280 nan 0.000 0.492 362 L N 0.360 121.660 121.223 0.129 0.000 2.131 362 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 362 L C 2.390 179.319 176.870 0.098 0.000 1.092 362 L CA 1.838 56.745 54.840 0.112 0.000 0.759 362 L CB -1.208 40.934 42.059 0.139 0.000 0.903 362 L HN 0.472 nan 8.230 nan 0.000 0.435 363 A N -1.120 121.745 122.820 0.076 0.000 1.872 363 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 363 A C 2.100 179.687 177.584 0.005 0.000 1.187 363 A CA 1.426 53.510 52.037 0.079 0.000 0.614 363 A CB -0.780 18.310 19.000 0.149 0.000 0.826 363 A HN 0.350 nan 8.150 nan 0.000 0.442 364 L N -1.486 119.669 121.223 -0.114 0.000 1.990 364 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 364 L C 2.379 179.167 176.870 -0.137 0.000 1.072 364 L CA 2.213 56.936 54.840 -0.196 0.000 0.755 364 L CB -1.551 40.285 42.059 -0.372 0.000 0.889 364 L HN 0.623 nan 8.230 nan 0.000 0.432 365 Y N 0.032 120.154 120.300 -0.297 0.000 2.200 365 Y HA -0.240 4.310 4.550 -0.000 0.000 0.290 365 Y C 2.501 178.348 175.900 -0.089 0.000 1.137 365 Y CA 2.200 60.160 58.100 -0.232 0.000 1.163 365 Y CB -0.248 38.026 38.460 -0.310 0.000 0.988 365 Y HN 0.186 nan 8.280 nan 0.000 0.518 366 T N -0.871 113.745 114.554 0.104 0.000 2.857 366 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 366 T C 1.899 176.591 174.700 -0.013 0.000 1.048 366 T CA 1.505 63.662 62.100 0.095 0.000 1.139 366 T CB -0.443 68.571 68.868 0.243 0.000 0.874 366 T HN 0.185 nan 8.240 nan 0.000 0.455 367 V N 1.608 121.508 119.914 -0.024 0.000 2.492 367 V HA 0.003 4.123 4.120 -0.000 0.000 0.241 367 V C 2.637 178.688 176.094 -0.073 0.000 1.041 367 V CA 1.802 64.084 62.300 -0.031 0.000 1.057 367 V CB -0.326 31.489 31.823 -0.013 0.000 0.711 367 V HN 0.673 nan 8.190 nan 0.000 0.468 368 T N -4.159 110.332 114.554 -0.105 0.000 3.004 368 T HA 0.394 4.743 4.350 -0.000 0.000 0.266 368 T C 1.460 176.066 174.700 -0.156 0.000 0.986 368 T CA 0.941 62.975 62.100 -0.111 0.000 0.902 368 T CB 1.070 69.886 68.868 -0.087 0.000 1.118 368 T HN 0.903 nan 8.240 nan 0.000 0.522 369 G N 1.479 110.131 108.800 -0.246 0.000 2.176 369 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 369 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 369 G C -0.064 174.719 174.900 -0.196 0.000 0.979 369 G CA 0.159 45.049 45.100 -0.350 0.000 0.641 369 G HN 0.703 nan 8.290 nan 0.000 0.530 370 Q N 0.301 120.021 119.800 -0.134 0.000 2.396 370 Q HA 0.658 4.998 4.340 -0.000 0.000 0.221 370 Q C 0.294 176.261 176.000 -0.056 0.000 1.025 370 Q CA 0.292 56.052 55.803 -0.072 0.000 0.946 370 Q CB 0.963 29.651 28.738 -0.083 0.000 1.224 370 Q HN 0.312 nan 8.270 nan 0.000 0.539 371 S N -0.414 115.296 115.700 0.016 0.000 2.759 371 S HA 0.312 4.782 4.470 -0.000 0.000 0.310 371 S C -1.253 173.467 174.600 0.200 0.000 1.123 371 S CA -0.876 57.407 58.200 0.139 0.000 0.959 371 S CB 0.683 64.070 63.200 0.311 0.000 1.172 371 S HN 0.645 nan 8.310 nan 0.000 0.539 372 W N 5.428 126.910 121.300 0.304 0.000 2.692 372 W HA 0.150 4.810 4.660 -0.000 0.000 0.339 372 W C -2.644 173.926 176.519 0.085 0.000 1.415 372 W CA -1.441 56.002 57.345 0.164 0.000 1.389 372 W CB -0.158 29.413 29.460 0.184 0.000 1.492 372 W HN 0.350 nan 8.180 nan 0.000 0.545 373 P HA -0.057 nan 4.420 nan 0.000 0.270 373 P C 0.376 177.462 177.300 -0.356 0.000 1.223 373 P CA 0.417 63.372 63.100 -0.242 0.000 0.785 373 P CB 1.001 32.611 31.700 -0.150 0.000 0.923 374 E N 1.168 121.264 120.200 -0.174 0.000 2.110 374 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 374 E C 1.827 178.332 176.600 -0.159 0.000 0.988 374 E CA 1.816 58.135 56.400 -0.134 0.000 0.804 374 E CB -0.488 29.177 29.700 -0.058 0.000 0.745 374 E HN 0.370 nan 8.360 nan 0.000 0.458 375 S N 0.176 115.799 115.700 -0.127 0.000 2.374 375 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 375 S C 1.885 176.332 174.600 -0.255 0.000 1.037 375 S CA 1.303 59.463 58.200 -0.067 0.000 1.024 375 S CB -0.297 63.004 63.200 0.169 0.000 0.861 375 S HN 0.275 nan 8.310 nan 0.000 0.456 376 L N 0.470 121.374 121.223 -0.532 0.000 2.270 376 L HA 0.121 4.461 4.340 -0.000 0.000 0.210 376 L C 2.108 178.668 176.870 -0.516 0.000 1.104 376 L CA 0.491 54.849 54.840 -0.804 0.000 0.804 376 L CB -0.383 40.846 42.059 -1.384 0.000 0.937 376 L HN 0.275 nan 8.230 nan 0.000 0.450 377 I N -0.214 120.111 120.570 -0.409 0.000 2.208 377 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 377 I C 2.587 178.679 176.117 -0.041 0.000 1.097 377 I CA 1.458 62.725 61.300 -0.055 0.000 1.363 377 I CB -0.242 37.758 38.000 0.001 0.000 1.051 377 I HN 0.214 nan 8.210 nan 0.000 0.413 378 R N 0.429 120.875 120.500 -0.090 0.000 2.090 378 R HA -0.121 4.219 4.340 -0.000 0.000 0.228 378 R C 2.330 178.589 176.300 -0.070 0.000 1.110 378 R CA 0.980 57.048 56.100 -0.054 0.000 0.973 378 R CB -0.195 30.080 30.300 -0.041 0.000 0.869 378 R HN 0.276 nan 8.270 nan 0.000 0.440 379 K N 0.356 120.673 120.400 -0.137 0.000 2.031 379 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 379 K C 1.878 178.385 176.600 -0.154 0.000 1.049 379 K CA 1.831 58.020 56.287 -0.163 0.000 0.939 379 K CB 0.094 32.428 32.500 -0.277 0.000 0.717 379 K HN 0.251 nan 8.250 nan 0.000 0.438 380 T N -3.611 110.839 114.554 -0.173 0.000 3.009 380 T HA 0.156 4.506 4.350 -0.000 0.000 0.258 380 T C 1.416 175.942 174.700 -0.289 0.000 1.063 380 T CA 0.754 62.745 62.100 -0.183 0.000 1.139 380 T CB 0.116 68.878 68.868 -0.177 0.000 0.890 380 T HN 0.397 nan 8.240 nan 0.000 0.471 381 G N 0.685 109.419 108.800 -0.111 0.000 2.143 381 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.249 381 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.249 381 G C -0.350 174.629 174.900 0.133 0.000 0.981 381 G CA 0.020 45.110 45.100 -0.018 0.000 0.665 381 G HN 0.576 nan 8.290 nan 0.000 0.528 382 Y N 2.158 122.563 120.300 0.175 0.000 2.385 382 Y HA 0.539 5.089 4.550 -0.000 0.000 0.341 382 Y C 1.317 177.354 175.900 0.229 0.000 0.965 382 Y CA -1.020 57.166 58.100 0.144 0.000 1.180 382 Y CB 0.553 39.066 38.460 0.088 0.000 1.139 382 Y HN 0.314 nan 8.280 nan 0.000 0.502 383 T N -0.181 114.531 114.554 0.264 0.000 2.898 383 T HA 0.089 4.439 4.350 -0.000 0.000 0.301 383 T C 1.274 176.024 174.700 0.083 0.000 1.049 383 T CA -0.703 61.510 62.100 0.188 0.000 1.095 383 T CB 0.930 69.855 68.868 0.094 0.000 0.976 383 T HN 0.560 nan 8.240 nan 0.000 0.539 384 L N 0.874 122.158 121.223 0.101 0.000 2.129 384 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 384 L C 2.498 179.263 176.870 -0.175 0.000 1.087 384 L CA 1.964 56.741 54.840 -0.106 0.000 0.757 384 L CB -1.073 40.965 42.059 -0.036 0.000 0.896 384 L HN 0.932 nan 8.230 nan 0.000 0.434 385 E N -0.759 119.388 120.200 -0.087 0.000 2.106 385 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 385 E C 2.341 178.872 176.600 -0.114 0.000 0.984 385 E CA 1.260 57.605 56.400 -0.091 0.000 0.806 385 E CB -0.234 29.442 29.700 -0.041 0.000 0.750 385 E HN 0.685 nan 8.360 nan 0.000 0.458 386 S N -0.285 115.352 115.700 -0.105 0.000 2.423 386 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 386 S C 1.842 176.289 174.600 -0.255 0.000 1.014 386 S CA 0.713 58.831 58.200 -0.136 0.000 0.965 386 S CB -0.341 62.807 63.200 -0.086 0.000 0.785 386 S HN 0.321 nan 8.310 nan 0.000 0.495 387 L N 0.738 121.761 121.223 -0.333 0.000 2.554 387 L HA 0.178 4.518 4.340 -0.000 0.000 0.226 387 L C 2.591 179.242 176.870 -0.364 0.000 1.137 387 L CA 0.493 55.068 54.840 -0.442 0.000 0.863 387 L CB -0.400 41.300 42.059 -0.599 0.000 0.985 387 L HN 0.389 nan 8.230 nan 0.000 0.451 388 K N 1.256 121.493 120.400 -0.272 0.000 2.026 388 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 388 K C -0.446 176.047 176.600 -0.179 0.000 1.048 388 K CA 1.382 57.540 56.287 -0.215 0.000 0.929 388 K CB -0.615 31.790 32.500 -0.158 0.000 0.713 388 K HN 0.131 nan 8.250 nan 0.000 0.439 389 P HA -0.186 nan 4.420 nan 0.000 0.215 389 P C 1.529 178.727 177.300 -0.170 0.000 1.157 389 P CA 1.129 64.175 63.100 -0.090 0.000 0.874 389 P CB -0.075 31.620 31.700 -0.008 0.000 0.790 390 C N -1.469 117.562 119.300 -0.448 0.000 2.457 390 C HA 0.018 4.478 4.460 -0.000 0.000 0.278 390 C C 2.447 177.253 174.990 -0.308 0.000 1.309 390 C CA 0.204 58.780 59.018 -0.736 0.000 1.735 390 C CB -1.998 25.066 27.740 -1.126 0.000 1.992 390 C HN 0.082 nan 8.230 nan 0.000 0.493 391 L N 0.780 121.850 121.223 -0.255 0.000 2.201 391 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 391 L C 2.310 179.159 176.870 -0.035 0.000 1.105 391 L CA 1.879 56.631 54.840 -0.147 0.000 0.775 391 L CB -0.675 41.254 42.059 -0.216 0.000 0.913 391 L HN 0.282 nan 8.230 nan 0.000 0.440 392 M N -1.228 118.350 119.600 -0.037 0.000 2.099 392 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 392 M C 1.841 178.197 176.300 0.093 0.000 1.067 392 M CA 1.413 56.737 55.300 0.040 0.000 1.124 392 M CB -1.101 31.503 32.600 0.008 0.000 1.353 392 M HN 0.219 nan 8.290 nan 0.000 0.410 393 D N 0.397 120.838 120.400 0.069 0.000 2.144 393 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 393 D C 2.040 178.471 176.300 0.217 0.000 0.984 393 D CA 0.987 55.042 54.000 0.091 0.000 0.834 393 D CB -0.148 40.667 40.800 0.026 0.000 0.955 393 D HN 0.207 nan 8.370 nan 0.000 0.465 394 L N 0.147 121.520 121.223 0.250 0.000 2.179 394 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 394 L C 2.184 179.195 176.870 0.235 0.000 1.096 394 L CA 1.402 56.386 54.840 0.241 0.000 0.779 394 L CB -0.367 41.749 42.059 0.095 0.000 0.922 394 L HN 0.124 nan 8.230 nan 0.000 0.443 395 H N -1.372 117.771 119.070 0.122 0.000 2.321 395 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 395 H C 1.893 177.310 175.328 0.147 0.000 1.087 395 H CA 1.473 57.610 56.048 0.148 0.000 1.319 395 H CB 0.456 30.267 29.762 0.082 0.000 1.379 395 H HN 0.342 nan 8.280 nan 0.000 0.501 396 Q N 0.098 119.907 119.800 0.015 0.000 2.061 396 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 396 Q C 2.394 178.412 176.000 0.029 0.000 0.984 396 Q CA 1.813 57.587 55.803 -0.048 0.000 0.846 396 Q CB -0.898 27.843 28.738 0.005 0.000 0.902 396 Q HN 0.492 nan 8.270 nan 0.000 0.421 397 T N 0.885 115.513 114.554 0.123 0.000 2.699 397 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 397 T C 1.531 176.330 174.700 0.165 0.000 1.036 397 T CA 1.511 63.706 62.100 0.157 0.000 1.147 397 T CB -0.394 68.602 68.868 0.213 0.000 0.862 397 T HN 0.275 nan 8.240 nan 0.000 0.446 398 Y N 1.455 121.763 120.300 0.013 0.000 2.263 398 Y HA 0.098 4.648 4.550 -0.000 0.000 0.292 398 Y C 1.937 177.857 175.900 0.033 0.000 1.130 398 Y CA 0.405 58.526 58.100 0.036 0.000 1.179 398 Y CB -0.751 37.767 38.460 0.096 0.000 0.998 398 Y HN 0.174 nan 8.280 nan 0.000 0.532 399 L N -0.155 121.051 121.223 -0.030 0.000 2.056 399 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 399 L C 2.129 178.986 176.870 -0.022 0.000 1.078 399 L CA 1.624 56.384 54.840 -0.132 0.000 0.749 399 L CB -0.389 41.539 42.059 -0.218 0.000 0.901 399 L HN -0.045 nan 8.230 nan 0.000 0.433 400 K N -0.155 120.264 120.400 0.032 0.000 2.487 400 K HA 0.102 4.422 4.320 -0.000 0.000 0.192 400 K C 2.029 178.707 176.600 0.131 0.000 1.027 400 K CA 0.480 56.809 56.287 0.069 0.000 1.054 400 K CB 0.044 32.589 32.500 0.075 0.000 0.824 400 K HN 0.228 nan 8.250 nan 0.000 0.510 401 A N 2.501 125.412 122.820 0.151 0.000 1.883 401 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 401 A C -0.578 177.116 177.584 0.183 0.000 1.186 401 A CA 1.265 53.410 52.037 0.180 0.000 0.624 401 A CB -1.261 17.878 19.000 0.233 0.000 0.822 401 A HN 0.155 nan 8.150 nan 0.000 0.444 402 P HA -0.029 nan 4.420 nan 0.000 0.230 402 P C 0.866 178.231 177.300 0.109 0.000 1.158 402 P CA 1.007 64.182 63.100 0.125 0.000 0.769 402 P CB 0.098 31.852 31.700 0.090 0.000 0.807 403 Q N -2.659 117.205 119.800 0.107 0.000 2.319 403 Q HA 0.070 4.410 4.340 -0.000 0.000 0.209 403 Q C 0.390 176.446 176.000 0.093 0.000 0.884 403 Q CA -0.029 55.822 55.803 0.080 0.000 0.938 403 Q CB -0.673 28.093 28.738 0.047 0.000 1.098 403 Q HN 0.364 nan 8.270 nan 0.000 0.517 404 H N -0.750 118.350 119.070 0.050 0.000 2.948 404 H HA 0.080 4.636 4.556 -0.000 0.000 0.351 404 H C 1.117 176.473 175.328 0.047 0.000 1.079 404 H CA 0.572 56.648 56.048 0.047 0.000 1.407 404 H CB 0.997 30.792 29.762 0.055 0.000 1.373 404 H HN 0.233 nan 8.280 nan 0.000 0.605 405 A N 3.342 126.123 122.820 -0.064 0.000 2.019 405 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 405 A C 0.627 178.320 177.584 0.182 0.000 1.164 405 A CA 1.109 53.171 52.037 0.040 0.000 0.644 405 A CB -0.020 18.956 19.000 -0.039 0.000 0.805 405 A HN 0.714 nan 8.150 nan 0.000 0.449 406 Q N -0.769 119.273 119.800 0.404 0.000 2.316 406 Q HA 0.519 4.859 4.340 -0.000 0.000 0.264 406 Q C -0.036 176.069 176.000 0.175 0.000 0.987 406 Q CA -0.186 55.776 55.803 0.265 0.000 0.852 406 Q CB 1.671 30.550 28.738 0.236 0.000 1.287 406 Q HN 0.276 nan 8.270 nan 0.000 0.448 407 Q N 0.375 120.255 119.800 0.135 0.000 2.140 407 Q HA 0.217 4.557 4.340 -0.000 0.000 0.227 407 Q C 0.525 176.598 176.000 0.121 0.000 0.798 407 Q CA 0.098 55.976 55.803 0.126 0.000 0.987 407 Q CB 1.027 29.837 28.738 0.120 0.000 1.161 407 Q HN 0.561 nan 8.270 nan 0.000 0.480 408 S N 0.826 116.592 115.700 0.110 0.000 2.399 408 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 408 S C 1.908 176.588 174.600 0.133 0.000 1.022 408 S CA 0.839 59.105 58.200 0.109 0.000 0.983 408 S CB 0.027 63.285 63.200 0.097 0.000 0.803 408 S HN 0.342 nan 8.310 nan 0.000 0.480 409 I N 0.924 121.581 120.570 0.144 0.000 2.286 409 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 409 I C 2.684 179.054 176.117 0.423 0.000 1.104 409 I CA 0.893 62.334 61.300 0.236 0.000 1.397 409 I CB -0.305 37.746 38.000 0.084 0.000 1.072 409 I HN 0.153 nan 8.210 nan 0.000 0.417 410 R N 0.780 121.506 120.500 0.376 0.000 2.083 410 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 410 R C 2.271 178.679 176.300 0.180 0.000 1.137 410 R CA 1.372 57.675 56.100 0.339 0.000 0.951 410 R CB -0.249 30.206 30.300 0.257 0.000 0.851 410 R HN 0.345 nan 8.270 nan 0.000 0.434 411 E N 0.635 120.926 120.200 0.152 0.000 2.110 411 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 411 E C 1.854 178.511 176.600 0.095 0.000 0.988 411 E CA 1.005 57.467 56.400 0.103 0.000 0.804 411 E CB -0.096 29.658 29.700 0.090 0.000 0.745 411 E HN 0.302 nan 8.360 nan 0.000 0.458 412 K N 0.073 120.546 120.400 0.120 0.000 2.057 412 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 412 K C 1.165 177.724 176.600 -0.068 0.000 1.049 412 K CA 1.070 57.383 56.287 0.043 0.000 0.931 412 K CB -0.085 32.439 32.500 0.040 0.000 0.714 412 K HN 0.083 nan 8.250 nan 0.000 0.440 413 Y N 0.790 121.044 120.300 -0.076 0.000 2.495 413 Y HA 0.150 4.700 4.550 -0.000 0.000 0.293 413 Y C 1.205 177.041 175.900 -0.106 0.000 1.186 413 Y CA 0.177 58.178 58.100 -0.164 0.000 1.266 413 Y CB 0.510 38.764 38.460 -0.343 0.000 1.101 413 Y HN -0.016 nan 8.280 nan 0.000 0.517 414 K N -0.097 120.335 120.400 0.053 0.000 2.400 414 K HA -0.011 4.309 4.320 -0.000 0.000 0.194 414 K C 0.681 177.310 176.600 0.048 0.000 1.033 414 K CA -0.037 56.271 56.287 0.035 0.000 1.021 414 K CB 0.185 32.705 32.500 0.033 0.000 0.808 414 K HN 0.285 nan 8.250 nan 0.000 0.505 415 N N 0.584 119.327 118.700 0.072 0.000 2.444 415 N HA -0.060 4.680 4.740 -0.000 0.000 0.255 415 N C 0.963 176.475 175.510 0.002 0.000 1.255 415 N CA 0.102 53.176 53.050 0.039 0.000 0.933 415 N CB 1.015 39.530 38.487 0.047 0.000 1.143 415 N HN 0.011 nan 8.380 nan 0.000 0.453 416 S N 1.776 117.439 115.700 -0.061 0.000 2.453 416 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 416 S C 1.568 176.004 174.600 -0.272 0.000 1.005 416 S CA 0.881 59.007 58.200 -0.123 0.000 0.949 416 S CB -0.178 62.960 63.200 -0.102 0.000 0.774 416 S HN 0.770 nan 8.310 nan 0.000 0.510 417 K N 0.108 120.333 120.400 -0.292 0.000 2.362 417 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 417 K C 0.361 176.597 176.600 -0.606 0.000 1.046 417 K CA 0.985 56.982 56.287 -0.484 0.000 0.952 417 K CB -0.415 31.768 32.500 -0.529 0.000 0.753 417 K HN 0.527 nan 8.250 nan 0.000 0.466 418 Y N 0.611 120.796 120.300 -0.192 0.000 2.696 418 Y HA 0.257 4.807 4.550 -0.000 0.000 0.260 418 Y C -0.469 175.499 175.900 0.113 0.000 1.165 418 Y CA -0.744 57.348 58.100 -0.013 0.000 1.189 418 Y CB -0.117 38.306 38.460 -0.062 0.000 1.180 418 Y HN 0.156 nan 8.280 nan 0.000 0.538 419 H N -1.173 117.955 119.070 0.097 0.000 2.861 419 H HA -0.188 4.368 4.556 -0.000 0.000 0.289 419 H C 1.599 176.967 175.328 0.068 0.000 1.176 419 H CA 0.787 56.874 56.048 0.064 0.000 1.146 419 H CB -1.502 28.297 29.762 0.061 0.000 1.330 419 H HN 0.673 nan 8.280 nan 0.000 0.379 420 G N 0.229 109.111 108.800 0.137 0.000 2.341 420 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.292 420 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.292 420 G C 1.229 176.165 174.900 0.060 0.000 1.021 420 G CA 1.411 46.560 45.100 0.082 0.000 0.905 420 G HN 0.914 nan 8.290 nan 0.000 0.508 421 V N -1.943 118.020 119.914 0.082 0.000 2.867 421 V HA -0.061 4.059 4.120 -0.000 0.000 0.260 421 V C 2.549 178.558 176.094 -0.141 0.000 1.099 421 V CA 2.472 64.786 62.300 0.023 0.000 1.122 421 V CB -0.431 31.447 31.823 0.092 0.000 0.708 421 V HN 1.155 nan 8.190 nan 0.000 0.490 422 S N -0.158 115.346 115.700 -0.326 0.000 2.527 422 S HA 0.184 4.654 4.470 -0.000 0.000 0.222 422 S C 1.682 176.208 174.600 -0.122 0.000 0.985 422 S CA 0.780 58.667 58.200 -0.521 0.000 0.921 422 S CB -0.425 62.345 63.200 -0.718 0.000 0.772 422 S HN 0.583 nan 8.310 nan 0.000 0.529 423 L N 0.351 121.547 121.223 -0.044 0.000 2.341 423 L HA 0.234 4.574 4.340 -0.000 0.000 0.214 423 L C 0.176 177.067 176.870 0.035 0.000 1.115 423 L CA -0.126 54.720 54.840 0.011 0.000 0.820 423 L CB -0.377 41.691 42.059 0.015 0.000 0.944 423 L HN 0.242 nan 8.230 nan 0.000 0.452 424 L N 0.427 121.683 121.223 0.055 0.000 2.499 424 L HA -0.054 4.286 4.340 -0.000 0.000 0.281 424 L C 0.162 177.074 176.870 0.070 0.000 1.234 424 L CA 0.637 55.524 54.840 0.079 0.000 0.839 424 L CB -0.274 41.858 42.059 0.120 0.000 1.104 424 L HN 0.082 nan 8.230 nan 0.000 0.500 425 N N 3.090 121.810 118.700 0.033 0.000 2.434 425 N HA 0.351 5.091 4.740 -0.000 0.000 0.272 425 N C -2.346 173.120 175.510 -0.073 0.000 1.040 425 N CA -1.025 52.009 53.050 -0.028 0.000 0.956 425 N CB 0.400 38.879 38.487 -0.012 0.000 1.108 425 N HN 0.417 nan 8.380 nan 0.000 0.481 426 P HA 0.227 nan 4.420 nan 0.000 0.272 426 P C -2.589 174.684 177.300 -0.045 0.000 1.223 426 P CA -1.048 61.809 63.100 -0.405 0.000 0.784 426 P CB -0.041 31.125 31.700 -0.890 0.000 0.923 427 P HA 0.131 nan 4.420 nan 0.000 0.271 427 P C 0.717 178.174 177.300 0.261 0.000 1.216 427 P CA 0.101 63.325 63.100 0.206 0.000 0.776 427 P CB 0.535 32.414 31.700 0.299 0.000 0.881 428 E N 0.065 120.368 120.200 0.171 0.000 2.107 428 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 428 E C 0.730 177.464 176.600 0.223 0.000 0.982 428 E CA 1.067 57.559 56.400 0.153 0.000 0.809 428 E CB -0.005 29.745 29.700 0.083 0.000 0.756 428 E HN 0.628 nan 8.360 nan 0.000 0.459 429 T N -3.262 111.389 114.554 0.162 0.000 2.864 429 T HA 0.464 4.814 4.350 -0.000 0.000 0.289 429 T C 0.394 175.038 174.700 -0.094 0.000 1.082 429 T CA -0.850 61.298 62.100 0.080 0.000 1.009 429 T CB 1.358 70.261 68.868 0.058 0.000 1.234 429 T HN -0.030 nan 8.240 nan 0.000 0.526 430 L N 0.308 121.397 121.223 -0.223 0.000 2.701 430 L HA 0.374 4.714 4.340 -0.000 0.000 0.238 430 L C 0.755 177.417 176.870 -0.346 0.000 1.106 430 L CA -0.034 54.542 54.840 -0.440 0.000 0.898 430 L CB -0.026 41.743 42.059 -0.484 0.000 1.188 430 L HN 0.918 nan 8.230 nan 0.000 0.508 431 N N 1.348 119.964 118.700 -0.139 0.000 2.727 431 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 431 N C -0.809 174.656 175.510 -0.075 0.000 1.040 431 N CA 0.637 53.653 53.050 -0.058 0.000 0.712 431 N CB -1.202 37.302 38.487 0.029 0.000 0.912 431 N HN 0.244 nan 8.380 nan 0.000 0.545 432 L N 0.000 121.166 121.223 -0.095 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 432 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502