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 2uzd_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 0.000 176.033 176.094 -0.102 0.000 1.182 175 V CA 0.000 62.195 62.300 -0.175 0.000 1.235 175 V CB 0.000 31.721 31.823 -0.169 0.000 1.184 176 P HA 0.496 nan 4.420 nan 0.000 0.276 176 P C 0.553 177.874 177.300 0.035 0.000 1.244 176 P CA -0.392 62.713 63.100 0.007 0.000 0.801 176 P CB 0.941 32.673 31.700 0.053 0.000 1.006 177 D N -0.412 119.994 120.400 0.010 0.000 2.239 177 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 177 D C 0.425 176.557 176.300 -0.281 0.000 0.993 177 D CA 1.653 55.554 54.000 -0.164 0.000 0.874 177 D CB -0.013 40.632 40.800 -0.258 0.000 0.922 177 D HN 0.494 nan 8.370 nan 0.000 0.464 178 Y N -1.361 118.985 120.300 0.076 0.000 2.682 178 Y HA 0.129 4.679 4.550 -0.000 0.000 0.251 178 Y C 1.662 177.639 175.900 0.128 0.000 1.172 178 Y CA -0.529 57.620 58.100 0.080 0.000 1.186 178 Y CB -0.146 38.342 38.460 0.047 0.000 1.216 178 Y HN 0.082 nan 8.280 nan 0.000 0.540 179 H N 0.965 120.122 119.070 0.145 0.000 2.272 179 H HA -0.279 4.277 4.556 -0.000 0.000 0.289 179 H C 1.484 176.904 175.328 0.154 0.000 1.100 179 H CA 2.386 58.511 56.048 0.128 0.000 1.209 179 H CB 0.422 30.237 29.762 0.089 0.000 1.348 179 H HN 0.347 nan 8.280 nan 0.000 0.481 180 E N 0.171 120.413 120.200 0.070 0.000 2.106 180 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 180 E C 1.989 178.651 176.600 0.105 0.000 0.984 180 E CA 1.137 57.554 56.400 0.028 0.000 0.806 180 E CB -0.086 29.648 29.700 0.056 0.000 0.750 180 E HN 0.525 nan 8.360 nan 0.000 0.458 181 D N -0.094 120.389 120.400 0.139 0.000 2.084 181 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 181 D C 2.073 178.469 176.300 0.161 0.000 0.990 181 D CA 0.950 55.041 54.000 0.152 0.000 0.826 181 D CB -0.275 40.633 40.800 0.182 0.000 0.971 181 D HN 0.235 nan 8.370 nan 0.000 0.453 182 I N 0.500 121.166 120.570 0.159 0.000 2.163 182 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 182 I C 2.477 178.658 176.117 0.107 0.000 1.085 182 I CA 1.252 62.640 61.300 0.146 0.000 1.347 182 I CB -0.347 37.725 38.000 0.119 0.000 1.044 182 I HN 0.072 nan 8.210 nan 0.000 0.408 183 H N 0.995 120.060 119.070 -0.009 0.000 2.267 183 H HA -0.174 4.382 4.556 -0.000 0.000 0.297 183 H C 2.275 177.652 175.328 0.082 0.000 1.080 183 H CA 2.599 58.641 56.048 -0.009 0.000 1.278 183 H CB -0.379 29.340 29.762 -0.070 0.000 1.365 183 H HN 0.160 nan 8.280 nan 0.000 0.489 184 T N -0.065 114.531 114.554 0.071 0.000 2.635 184 T HA -0.281 4.068 4.350 -0.000 0.000 0.267 184 T C 1.698 176.420 174.700 0.038 0.000 1.040 184 T CA 1.781 63.906 62.100 0.042 0.000 1.156 184 T CB -0.918 68.017 68.868 0.112 0.000 0.863 184 T HN 0.456 nan 8.240 nan 0.000 0.430 185 Y N 1.847 122.135 120.300 -0.020 0.000 2.165 185 Y HA -0.075 4.475 4.550 -0.000 0.000 0.286 185 Y C 2.017 177.901 175.900 -0.027 0.000 1.155 185 Y CA 0.973 59.063 58.100 -0.016 0.000 1.164 185 Y CB -0.591 37.863 38.460 -0.011 0.000 0.978 185 Y HN 0.158 nan 8.280 nan 0.000 0.513 186 L N -0.501 120.597 121.223 -0.209 0.000 2.141 186 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 186 L C 2.590 179.451 176.870 -0.015 0.000 1.094 186 L CA 0.894 55.578 54.840 -0.260 0.000 0.763 186 L CB -0.502 41.306 42.059 -0.419 0.000 0.908 186 L HN 0.101 nan 8.230 nan 0.000 0.437 187 R N 0.467 120.962 120.500 -0.009 0.000 2.096 187 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 187 R C 2.034 178.316 176.300 -0.031 0.000 1.127 187 R CA 1.192 57.297 56.100 0.009 0.000 0.968 187 R CB -0.352 29.879 30.300 -0.114 0.000 0.861 187 R HN 0.507 nan 8.270 nan 0.000 0.440 188 E N -0.104 120.046 120.200 -0.084 0.000 2.051 188 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 188 E C 1.906 178.432 176.600 -0.123 0.000 0.991 188 E CA 1.212 57.561 56.400 -0.084 0.000 0.799 188 E CB -0.080 29.577 29.700 -0.071 0.000 0.748 188 E HN 0.015 nan 8.360 nan 0.000 0.449 189 M N 1.019 120.467 119.600 -0.254 0.000 2.117 189 M HA -0.166 4.313 4.480 -0.000 0.000 0.262 189 M C 1.933 178.182 176.300 -0.085 0.000 1.065 189 M CA 1.625 56.783 55.300 -0.236 0.000 1.114 189 M CB -0.229 32.117 32.600 -0.423 0.000 1.361 189 M HN 0.127 nan 8.290 nan 0.000 0.408 190 E N -1.391 118.798 120.200 -0.019 0.000 2.160 190 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 190 E C 1.667 178.281 176.600 0.023 0.000 0.991 190 E CA 1.671 58.099 56.400 0.047 0.000 0.810 190 E CB -0.708 29.071 29.700 0.131 0.000 0.742 190 E HN 0.340 nan 8.360 nan 0.000 0.466 191 V N 1.270 121.187 119.914 0.005 0.000 2.453 191 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 191 V C 2.113 178.208 176.094 0.001 0.000 1.048 191 V CA 1.919 64.222 62.300 0.005 0.000 1.049 191 V CB -0.372 31.453 31.823 0.003 0.000 0.672 191 V HN 0.212 nan 8.190 nan 0.000 0.457 192 K N -1.283 119.111 120.400 -0.009 0.000 2.486 192 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 192 K C 1.401 178.001 176.600 0.000 0.000 1.033 192 K CA 0.761 57.044 56.287 -0.006 0.000 1.004 192 K CB -0.064 32.428 32.500 -0.013 0.000 0.798 192 K HN 0.413 nan 8.250 nan 0.000 0.495 193 C N 0.598 119.901 119.300 0.006 0.000 3.385 193 C HA 0.224 4.684 4.460 -0.000 0.000 0.288 193 C C 0.337 175.346 174.990 0.032 0.000 1.429 193 C CA -0.720 58.309 59.018 0.018 0.000 1.778 193 C CB -0.279 27.473 27.740 0.019 0.000 2.503 193 C HN 0.209 nan 8.230 nan 0.000 0.646 194 K N 2.784 123.202 120.400 0.029 0.000 2.298 194 K HA 0.255 4.574 4.320 -0.000 0.000 0.280 194 K C -2.234 174.392 176.600 0.042 0.000 1.032 194 K CA -0.676 55.634 56.287 0.039 0.000 0.958 194 K CB 0.765 33.283 32.500 0.030 0.000 0.978 194 K HN 0.185 nan 8.250 nan 0.000 0.472 195 P HA 0.054 nan 4.420 nan 0.000 0.274 195 P C -1.164 176.199 177.300 0.104 0.000 1.231 195 P CA -0.332 62.820 63.100 0.087 0.000 0.790 195 P CB 0.451 32.243 31.700 0.154 0.000 0.951 196 K N 0.708 121.178 120.400 0.116 0.000 2.298 196 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 196 K C 1.235 177.903 176.600 0.114 0.000 1.032 196 K CA -0.732 55.611 56.287 0.094 0.000 0.958 196 K CB 0.517 33.053 32.500 0.060 0.000 0.978 196 K HN 0.202 nan 8.250 nan 0.000 0.472 197 V N 0.862 120.789 119.914 0.022 0.000 2.332 197 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 197 V C 1.866 177.907 176.094 -0.088 0.000 1.055 197 V CA 1.918 64.191 62.300 -0.045 0.000 1.038 197 V CB -1.149 30.625 31.823 -0.082 0.000 0.651 197 V HN 0.967 nan 8.190 nan 0.000 0.450 198 G N -0.498 108.274 108.800 -0.046 0.000 2.920 198 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.208 198 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.208 198 G C 1.262 176.125 174.900 -0.061 0.000 1.159 198 G CA 0.532 45.592 45.100 -0.066 0.000 0.784 198 G HN 0.848 nan 8.290 nan 0.000 0.535 199 Y N 0.326 120.609 120.300 -0.028 0.000 2.228 199 Y HA -0.205 4.345 4.550 -0.000 0.000 0.285 199 Y C 2.262 178.151 175.900 -0.018 0.000 1.178 199 Y CA 1.550 59.635 58.100 -0.024 0.000 1.202 199 Y CB -0.559 37.888 38.460 -0.021 0.000 0.974 199 Y HN 0.195 nan 8.280 nan 0.000 0.527 200 M N 1.043 120.457 119.600 -0.310 0.000 2.132 200 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 200 M C 2.102 178.378 176.300 -0.041 0.000 1.065 200 M CA 1.668 56.869 55.300 -0.166 0.000 1.122 200 M CB -0.517 31.893 32.600 -0.318 0.000 1.365 200 M HN 0.259 nan 8.290 nan 0.000 0.411 201 K N -0.398 119.965 120.400 -0.063 0.000 2.173 201 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 201 K C 1.107 177.705 176.600 -0.002 0.000 1.046 201 K CA 1.295 57.562 56.287 -0.033 0.000 0.929 201 K CB -0.067 32.408 32.500 -0.041 0.000 0.720 201 K HN 0.346 nan 8.250 nan 0.000 0.453 202 K N 0.345 120.759 120.400 0.023 0.000 2.437 202 K HA 0.078 4.398 4.320 -0.000 0.000 0.205 202 K C -0.260 176.367 176.600 0.046 0.000 1.026 202 K CA -0.005 56.300 56.287 0.031 0.000 1.153 202 K CB 0.719 33.238 32.500 0.031 0.000 0.863 202 K HN 0.033 nan 8.250 nan 0.000 0.502 203 Q N 1.454 121.292 119.800 0.062 0.000 2.398 203 Q HA 0.127 4.467 4.340 -0.000 0.000 0.251 203 Q C -1.803 174.221 176.000 0.040 0.000 0.999 203 Q CA -1.622 54.222 55.803 0.068 0.000 0.874 203 Q CB 1.446 30.256 28.738 0.120 0.000 1.215 203 Q HN 0.081 nan 8.270 nan 0.000 0.470 204 P HA -0.114 nan 4.420 nan 0.000 0.219 204 P C 0.424 177.736 177.300 0.020 0.000 1.150 204 P CA 1.071 64.182 63.100 0.019 0.000 0.814 204 P CB 0.664 32.372 31.700 0.013 0.000 0.787 205 D N -0.348 120.068 120.400 0.027 0.000 2.380 205 D HA 0.095 4.735 4.640 -0.000 0.000 0.212 205 D C 0.991 177.310 176.300 0.032 0.000 1.021 205 D CA 0.017 54.033 54.000 0.026 0.000 0.884 205 D CB 0.124 40.940 40.800 0.027 0.000 1.001 205 D HN 0.211 nan 8.370 nan 0.000 0.506 206 I N -1.133 119.464 120.570 0.045 0.000 2.707 206 I HA 0.618 4.788 4.170 -0.000 0.000 0.309 206 I C 0.054 176.201 176.117 0.050 0.000 1.001 206 I CA -0.723 60.609 61.300 0.053 0.000 1.129 206 I CB 2.081 40.127 38.000 0.077 0.000 1.308 206 I HN -0.169 nan 8.210 nan 0.000 0.466 207 T N -0.894 113.686 114.554 0.043 0.000 2.858 207 T HA 0.380 4.730 4.350 -0.000 0.000 0.285 207 T C 0.582 175.296 174.700 0.024 0.000 1.052 207 T CA -0.815 61.298 62.100 0.023 0.000 1.009 207 T CB 1.172 70.046 68.868 0.009 0.000 1.241 207 T HN 0.582 nan 8.240 nan 0.000 0.542 208 N N 0.452 119.148 118.700 -0.006 0.000 2.272 208 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 208 N C 1.884 177.410 175.510 0.028 0.000 1.014 208 N CA 1.308 54.355 53.050 -0.005 0.000 0.870 208 N CB -0.449 38.018 38.487 -0.034 0.000 0.975 208 N HN 0.607 nan 8.380 nan 0.000 0.433 209 S N 0.262 115.976 115.700 0.023 0.000 2.371 209 S HA 0.068 4.538 4.470 -0.000 0.000 0.224 209 S C 1.929 176.557 174.600 0.047 0.000 1.029 209 S CA 0.595 58.814 58.200 0.032 0.000 0.978 209 S CB 0.077 63.285 63.200 0.012 0.000 0.833 209 S HN 0.178 nan 8.310 nan 0.000 0.466 210 M N 0.761 120.387 119.600 0.043 0.000 2.175 210 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 210 M C 2.370 178.712 176.300 0.070 0.000 1.063 210 M CA 1.193 56.522 55.300 0.049 0.000 1.119 210 M CB -0.364 32.260 32.600 0.041 0.000 1.377 210 M HN 0.241 nan 8.290 nan 0.000 0.415 211 R N 0.743 121.292 120.500 0.083 0.000 2.096 211 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 211 R C 2.171 178.533 176.300 0.103 0.000 1.139 211 R CA 2.025 58.187 56.100 0.104 0.000 0.952 211 R CB -0.398 29.969 30.300 0.113 0.000 0.854 211 R HN 0.400 nan 8.270 nan 0.000 0.436 212 A N 0.812 123.691 122.820 0.098 0.000 1.908 212 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 212 A C 2.161 179.817 177.584 0.119 0.000 1.181 212 A CA 1.608 53.712 52.037 0.111 0.000 0.627 212 A CB -0.504 18.584 19.000 0.148 0.000 0.818 212 A HN 0.376 nan 8.150 nan 0.000 0.445 213 I N -0.980 119.656 120.570 0.110 0.000 2.142 213 I HA -0.246 3.923 4.170 -0.000 0.000 0.240 213 I C 2.401 178.615 176.117 0.162 0.000 1.078 213 I CA 1.288 62.657 61.300 0.115 0.000 1.343 213 I CB -0.341 37.701 38.000 0.070 0.000 1.046 213 I HN 0.399 nan 8.210 nan 0.000 0.405 214 L N 0.421 121.734 121.223 0.151 0.000 1.971 214 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 214 L C 2.463 179.493 176.870 0.268 0.000 1.072 214 L CA 1.907 56.883 54.840 0.227 0.000 0.758 214 L CB -0.633 41.527 42.059 0.168 0.000 0.889 214 L HN 0.023 nan 8.230 nan 0.000 0.433 215 V N -0.179 119.833 119.914 0.164 0.000 2.332 215 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 215 V C 2.332 178.487 176.094 0.102 0.000 1.055 215 V CA 2.024 64.388 62.300 0.107 0.000 1.038 215 V CB -0.818 31.034 31.823 0.049 0.000 0.651 215 V HN 0.582 nan 8.190 nan 0.000 0.450 216 D N -1.284 119.190 120.400 0.124 0.000 2.097 216 D HA -0.271 4.369 4.640 -0.000 0.000 0.195 216 D C 1.860 178.257 176.300 0.163 0.000 0.989 216 D CA 1.678 55.747 54.000 0.115 0.000 0.827 216 D CB -0.237 40.636 40.800 0.122 0.000 0.966 216 D HN 0.540 nan 8.370 nan 0.000 0.456 217 W N 0.917 122.243 121.300 0.042 0.000 2.338 217 W HA -0.149 4.511 4.660 -0.000 0.000 0.304 217 W C 1.789 178.346 176.519 0.063 0.000 1.212 217 W CA 1.300 58.676 57.345 0.051 0.000 1.264 217 W CB -0.487 29.008 29.460 0.058 0.000 1.142 217 W HN 0.054 nan 8.180 nan 0.000 0.512 218 L N -0.372 120.844 121.223 -0.012 0.000 2.083 218 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 218 L C 2.337 179.111 176.870 -0.159 0.000 1.083 218 L CA 1.318 56.040 54.840 -0.197 0.000 0.752 218 L CB -1.161 40.899 42.059 0.001 0.000 0.899 218 L HN -0.150 nan 8.230 nan 0.000 0.433 219 V N -0.147 119.727 119.914 -0.067 0.000 2.332 219 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 219 V C 2.328 178.379 176.094 -0.073 0.000 1.055 219 V CA 1.938 64.213 62.300 -0.042 0.000 1.038 219 V CB -0.489 31.333 31.823 -0.001 0.000 0.651 219 V HN 0.474 nan 8.190 nan 0.000 0.450 220 E N -0.321 119.809 120.200 -0.117 0.000 2.110 220 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 220 E C 2.210 178.679 176.600 -0.218 0.000 0.988 220 E CA 1.411 57.727 56.400 -0.139 0.000 0.804 220 E CB -0.159 29.466 29.700 -0.124 0.000 0.745 220 E HN 0.470 nan 8.360 nan 0.000 0.458 221 V N 0.624 120.327 119.914 -0.350 0.000 2.407 221 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 221 V C 2.271 178.305 176.094 -0.099 0.000 1.055 221 V CA 1.856 63.976 62.300 -0.300 0.000 1.049 221 V CB -1.051 30.533 31.823 -0.397 0.000 0.662 221 V HN 0.415 nan 8.190 nan 0.000 0.455 222 G N -0.118 108.649 108.800 -0.055 0.000 2.545 222 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 222 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 222 G C 1.448 176.356 174.900 0.013 0.000 1.218 222 G CA 0.966 46.079 45.100 0.022 0.000 0.787 222 G HN 0.449 nan 8.290 nan 0.000 0.571 223 E N 0.476 120.664 120.200 -0.021 0.000 2.065 223 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 223 E C 2.367 178.931 176.600 -0.061 0.000 1.016 223 E CA 1.659 58.044 56.400 -0.025 0.000 0.818 223 E CB -0.442 29.240 29.700 -0.031 0.000 0.749 223 E HN 0.786 nan 8.360 nan 0.000 0.453 224 E N -0.791 119.323 120.200 -0.143 0.000 2.274 224 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 224 E C 1.155 177.574 176.600 -0.301 0.000 0.996 224 E CA 0.749 57.001 56.400 -0.247 0.000 0.840 224 E CB -0.094 29.395 29.700 -0.352 0.000 0.772 224 E HN 0.370 nan 8.360 nan 0.000 0.491 225 Y N 0.421 120.683 120.300 -0.063 0.000 2.507 225 Y HA 0.310 4.860 4.550 -0.000 0.000 0.254 225 Y C -0.406 175.481 175.900 -0.022 0.000 1.171 225 Y CA -0.617 57.445 58.100 -0.064 0.000 1.238 225 Y CB 0.610 38.999 38.460 -0.118 0.000 1.148 225 Y HN -0.178 nan 8.280 nan 0.000 0.525 226 K N 1.369 121.832 120.400 0.105 0.000 3.619 226 K HA -0.185 4.135 4.320 -0.000 0.000 0.275 226 K C -1.183 175.479 176.600 0.104 0.000 0.993 226 K CA 0.297 56.634 56.287 0.083 0.000 0.787 226 K CB -1.795 30.745 32.500 0.068 0.000 1.431 226 K HN 0.338 nan 8.250 nan 0.000 0.451 227 L N 1.290 122.578 121.223 0.109 0.000 2.325 227 L HA 0.293 4.633 4.340 -0.000 0.000 0.278 227 L C 1.003 177.938 176.870 0.108 0.000 1.023 227 L CA -1.258 53.651 54.840 0.115 0.000 0.811 227 L CB 1.328 43.466 42.059 0.132 0.000 1.249 227 L HN 0.146 nan 8.230 nan 0.000 0.431 228 Q N 1.611 121.474 119.800 0.105 0.000 2.386 228 Q HA -0.007 4.333 4.340 -0.000 0.000 0.282 228 Q C 0.586 176.663 176.000 0.128 0.000 1.050 228 Q CA 0.103 55.971 55.803 0.108 0.000 0.918 228 Q CB 0.479 29.270 28.738 0.089 0.000 1.266 228 Q HN 0.490 nan 8.270 nan 0.000 0.423 229 N N 1.760 120.551 118.700 0.153 0.000 2.223 229 N HA -0.187 4.553 4.740 -0.000 0.000 0.185 229 N C 1.388 177.029 175.510 0.218 0.000 1.016 229 N CA 0.909 54.079 53.050 0.201 0.000 0.863 229 N CB 0.034 38.663 38.487 0.235 0.000 0.983 229 N HN 0.525 nan 8.380 nan 0.000 0.429 230 E N 0.836 121.101 120.200 0.109 0.000 2.086 230 E HA -0.148 4.202 4.350 -0.000 0.000 0.200 230 E C 1.542 178.205 176.600 0.105 0.000 1.012 230 E CA 1.735 58.175 56.400 0.067 0.000 0.812 230 E CB -0.584 29.144 29.700 0.047 0.000 0.743 230 E HN 0.321 nan 8.360 nan 0.000 0.453 231 T N 1.235 115.853 114.554 0.107 0.000 2.720 231 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 231 T C 1.856 176.586 174.700 0.049 0.000 1.037 231 T CA 1.257 63.410 62.100 0.089 0.000 1.144 231 T CB -0.361 68.573 68.868 0.110 0.000 0.864 231 T HN 0.168 nan 8.240 nan 0.000 0.444 232 L N -0.173 121.100 121.223 0.084 0.000 1.994 232 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 232 L C 2.554 179.405 176.870 -0.032 0.000 1.071 232 L CA 1.907 56.763 54.840 0.026 0.000 0.745 232 L CB -0.335 41.748 42.059 0.039 0.000 0.892 232 L HN 0.337 nan 8.230 nan 0.000 0.431 233 H N -0.557 118.477 119.070 -0.060 0.000 2.353 233 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 233 H C 2.188 177.412 175.328 -0.173 0.000 1.090 233 H CA 1.797 57.795 56.048 -0.082 0.000 1.327 233 H CB -0.164 29.569 29.762 -0.049 0.000 1.383 233 H HN 0.222 nan 8.280 nan 0.000 0.508 234 L N -0.234 120.927 121.223 -0.103 0.000 2.012 234 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 234 L C 2.728 179.073 176.870 -0.875 0.000 1.073 234 L CA 1.175 55.740 54.840 -0.459 0.000 0.748 234 L CB -0.581 41.237 42.059 -0.401 0.000 0.891 234 L HN 0.346 nan 8.230 nan 0.000 0.431 235 A N -0.368 122.125 122.820 -0.544 0.000 1.883 235 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 235 A C 2.366 179.819 177.584 -0.218 0.000 1.186 235 A CA 2.062 53.868 52.037 -0.385 0.000 0.624 235 A CB -1.013 17.907 19.000 -0.133 0.000 0.822 235 A HN 0.179 nan 8.150 nan 0.000 0.444 236 V N 1.688 121.511 119.914 -0.152 0.000 2.252 236 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 236 V C 2.621 178.691 176.094 -0.041 0.000 1.056 236 V CA 2.318 64.579 62.300 -0.065 0.000 1.022 236 V CB -1.068 30.708 31.823 -0.077 0.000 0.641 236 V HN 0.831 nan 8.190 nan 0.000 0.445 237 N N -0.280 118.358 118.700 -0.103 0.000 2.137 237 N HA -0.248 4.492 4.740 -0.000 0.000 0.190 237 N C 1.901 177.468 175.510 0.094 0.000 1.017 237 N CA 2.132 55.165 53.050 -0.029 0.000 0.859 237 N CB -0.248 38.198 38.487 -0.069 0.000 1.002 237 N HN 0.534 nan 8.380 nan 0.000 0.428 238 Y N 1.289 121.579 120.300 -0.017 0.000 2.163 238 Y HA -0.009 4.541 4.550 -0.000 0.000 0.288 238 Y C 2.604 178.504 175.900 0.000 0.000 1.136 238 Y CA 0.283 58.364 58.100 -0.032 0.000 1.147 238 Y CB -0.971 37.444 38.460 -0.076 0.000 0.987 238 Y HN 0.007 nan 8.280 nan 0.000 0.509 239 I N 0.164 120.825 120.570 0.152 0.000 2.151 239 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 239 I C 1.995 178.158 176.117 0.077 0.000 1.080 239 I CA 1.862 63.227 61.300 0.107 0.000 1.339 239 I CB -0.390 37.659 38.000 0.083 0.000 1.039 239 I HN 0.117 nan 8.210 nan 0.000 0.409 240 D N 0.386 120.829 120.400 0.072 0.000 2.149 240 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 240 D C 2.389 178.619 176.300 -0.116 0.000 0.972 240 D CA 0.999 55.017 54.000 0.030 0.000 0.835 240 D CB -0.147 40.777 40.800 0.207 0.000 0.966 240 D HN 0.280 nan 8.370 nan 0.000 0.476 241 R N -0.485 120.016 120.500 0.002 0.000 2.075 241 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 241 R C 2.178 178.438 176.300 -0.066 0.000 1.126 241 R CA 0.637 56.724 56.100 -0.022 0.000 0.963 241 R CB -0.351 29.974 30.300 0.043 0.000 0.858 241 R HN 0.131 nan 8.270 nan 0.000 0.435 242 F N 1.304 121.167 119.950 -0.145 0.000 2.075 242 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 242 F C 1.720 177.385 175.800 -0.226 0.000 1.113 242 F CA 1.429 59.334 58.000 -0.159 0.000 1.218 242 F CB -0.134 38.793 39.000 -0.121 0.000 0.984 242 F HN -0.104 nan 8.300 nan 0.000 0.472 243 L N -0.709 120.393 121.223 -0.202 0.000 2.450 243 L HA -0.153 4.187 4.340 -0.000 0.000 0.224 243 L C 2.066 178.531 176.870 -0.675 0.000 1.149 243 L CA 0.727 55.301 54.840 -0.443 0.000 0.816 243 L CB -0.794 40.942 42.059 -0.537 0.000 0.932 243 L HN 0.066 nan 8.230 nan 0.000 0.449 244 S N -0.812 114.531 115.700 -0.596 0.000 2.561 244 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 244 S C 1.499 175.965 174.600 -0.223 0.000 0.977 244 S CA 0.989 58.964 58.200 -0.374 0.000 0.926 244 S CB 0.084 63.163 63.200 -0.201 0.000 0.769 244 S HN 0.632 nan 8.310 nan 0.000 0.533 245 S N -0.905 114.616 115.700 -0.297 0.000 2.800 245 S HA 0.404 4.874 4.470 -0.000 0.000 0.266 245 S C -0.115 174.294 174.600 -0.320 0.000 1.029 245 S CA -0.557 57.490 58.200 -0.254 0.000 1.302 245 S CB 0.318 63.380 63.200 -0.230 0.000 1.212 245 S HN 0.109 nan 8.310 nan 0.000 0.683 246 M N 2.043 121.388 119.600 -0.425 0.000 2.259 246 M HA 0.531 5.011 4.480 -0.000 0.000 0.304 246 M C -0.571 175.604 176.300 -0.209 0.000 1.019 246 M CA -0.481 54.578 55.300 -0.402 0.000 0.922 246 M CB 1.363 33.480 32.600 -0.806 0.000 1.600 246 M HN -0.012 nan 8.290 nan 0.000 0.433 247 S N 1.917 117.551 115.700 -0.109 0.000 2.531 247 S HA 0.545 5.015 4.470 -0.000 0.000 0.279 247 S C -0.157 174.445 174.600 0.004 0.000 1.305 247 S CA -0.426 57.754 58.200 -0.035 0.000 1.058 247 S CB 0.475 63.663 63.200 -0.019 0.000 0.899 247 S HN 0.470 nan 8.310 nan 0.000 0.493 248 V N 5.310 125.249 119.914 0.040 0.000 2.680 248 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 248 V C -0.144 175.986 176.094 0.058 0.000 1.052 248 V CA -0.824 61.520 62.300 0.073 0.000 0.908 248 V CB 1.809 33.703 31.823 0.119 0.000 1.001 248 V HN 0.720 nan 8.190 nan 0.000 0.431 249 L N 4.250 125.506 121.223 0.054 0.000 2.399 249 L HA 0.459 4.799 4.340 -0.000 0.000 0.266 249 L C 1.893 178.794 176.870 0.051 0.000 1.114 249 L CA -0.493 54.375 54.840 0.046 0.000 0.804 249 L CB 0.744 42.827 42.059 0.040 0.000 1.146 249 L HN 0.816 nan 8.230 nan 0.000 0.451 250 R N 1.332 121.856 120.500 0.041 0.000 2.159 250 R HA -0.109 4.230 4.340 -0.000 0.000 0.237 250 R C 1.340 177.665 176.300 0.042 0.000 1.131 250 R CA 1.551 57.674 56.100 0.038 0.000 0.982 250 R CB -0.497 29.818 30.300 0.024 0.000 0.868 250 R HN 0.835 nan 8.270 nan 0.000 0.453 251 G N 0.466 109.295 108.800 0.048 0.000 2.880 251 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.209 251 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.209 251 G C 1.026 176.019 174.900 0.154 0.000 1.157 251 G CA -0.234 44.903 45.100 0.061 0.000 0.779 251 G HN 0.142 nan 8.290 nan 0.000 0.539 252 K N -0.073 120.405 120.400 0.131 0.000 2.358 252 K HA 0.229 4.549 4.320 -0.000 0.000 0.200 252 K C 1.843 178.466 176.600 0.038 0.000 1.030 252 K CA -0.340 56.021 56.287 0.123 0.000 1.097 252 K CB 0.480 33.020 32.500 0.066 0.000 0.862 252 K HN 0.302 nan 8.250 nan 0.000 0.534 253 L N 2.039 123.299 121.223 0.062 0.000 2.083 253 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 253 L C 2.427 179.306 176.870 0.015 0.000 1.083 253 L CA 1.856 56.720 54.840 0.040 0.000 0.752 253 L CB -0.274 41.818 42.059 0.056 0.000 0.899 253 L HN 0.187 nan 8.230 nan 0.000 0.433 254 Q N -1.152 118.674 119.800 0.043 0.000 2.230 254 Q HA -0.189 4.150 4.340 -0.000 0.000 0.202 254 Q C 2.122 178.080 176.000 -0.070 0.000 0.963 254 Q CA 1.347 57.164 55.803 0.024 0.000 0.866 254 Q CB -0.175 28.539 28.738 -0.040 0.000 0.931 254 Q HN 0.529 nan 8.270 nan 0.000 0.452 255 L N -0.016 120.943 121.223 -0.441 0.000 2.093 255 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 255 L C 2.005 178.635 176.870 -0.401 0.000 1.085 255 L CA 1.299 55.631 54.840 -0.847 0.000 0.755 255 L CB -0.498 40.836 42.059 -1.208 0.000 0.904 255 L HN 0.116 nan 8.230 nan 0.000 0.435 256 V N 0.100 119.845 119.914 -0.281 0.000 2.223 256 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 256 V C 2.638 178.615 176.094 -0.195 0.000 1.045 256 V CA 1.982 64.101 62.300 -0.302 0.000 1.000 256 V CB -1.771 29.919 31.823 -0.221 0.000 0.635 256 V HN 0.583 nan 8.190 nan 0.000 0.445 257 G N -0.587 108.183 108.800 -0.050 0.000 2.505 257 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 257 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 257 G C 1.659 176.604 174.900 0.073 0.000 1.145 257 G CA 1.847 46.984 45.100 0.062 0.000 0.761 257 G HN 0.489 nan 8.290 nan 0.000 0.571 258 T N 1.561 116.168 114.554 0.088 0.000 2.652 258 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 258 T C 2.822 177.396 174.700 -0.210 0.000 1.039 258 T CA 1.805 63.934 62.100 0.049 0.000 1.153 258 T CB -0.467 68.469 68.868 0.113 0.000 0.863 258 T HN 0.412 nan 8.240 nan 0.000 0.428 259 A N 1.280 123.966 122.820 -0.224 0.000 1.972 259 A HA 0.193 4.513 4.320 -0.000 0.000 0.219 259 A C 2.623 180.077 177.584 -0.217 0.000 1.169 259 A CA 1.758 53.637 52.037 -0.264 0.000 0.635 259 A CB -1.019 17.816 19.000 -0.275 0.000 0.810 259 A HN 0.510 nan 8.150 nan 0.000 0.446 260 A N -1.065 121.668 122.820 -0.145 0.000 1.933 260 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 260 A C 2.146 179.747 177.584 0.027 0.000 1.175 260 A CA 2.201 54.249 52.037 0.018 0.000 0.628 260 A CB -0.428 18.605 19.000 0.055 0.000 0.814 260 A HN 0.519 nan 8.150 nan 0.000 0.444 261 M N -0.944 118.601 119.600 -0.091 0.000 2.200 261 M HA 0.045 4.525 4.480 -0.000 0.000 0.265 261 M C 1.866 178.041 176.300 -0.209 0.000 1.066 261 M CA 1.342 56.589 55.300 -0.088 0.000 1.127 261 M CB -0.521 32.062 32.600 -0.028 0.000 1.379 261 M HN 0.390 nan 8.290 nan 0.000 0.420 262 L N -0.381 120.509 121.223 -0.556 0.000 2.017 262 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 262 L C 2.039 178.837 176.870 -0.120 0.000 1.073 262 L CA 1.793 56.313 54.840 -0.533 0.000 0.745 262 L CB -0.670 41.005 42.059 -0.639 0.000 0.894 262 L HN 0.370 nan 8.230 nan 0.000 0.432 263 L N -0.385 120.790 121.223 -0.079 0.000 1.989 263 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 263 L C 2.741 179.720 176.870 0.182 0.000 1.071 263 L CA 1.447 56.298 54.840 0.018 0.000 0.749 263 L CB -0.887 41.128 42.059 -0.074 0.000 0.890 263 L HN 0.420 nan 8.230 nan 0.000 0.431 264 A N -1.042 121.951 122.820 0.288 0.000 1.940 264 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 264 A C 2.473 180.192 177.584 0.226 0.000 1.176 264 A CA 2.166 54.377 52.037 0.288 0.000 0.631 264 A CB -0.617 18.433 19.000 0.084 0.000 0.814 264 A HN 0.413 nan 8.150 nan 0.000 0.446 265 S N -0.366 115.436 115.700 0.170 0.000 2.343 265 S HA -0.171 4.299 4.470 -0.000 0.000 0.219 265 S C 1.975 176.669 174.600 0.157 0.000 1.033 265 S CA 1.711 60.015 58.200 0.173 0.000 1.014 265 S CB -0.284 63.048 63.200 0.220 0.000 0.915 265 S HN 0.646 nan 8.310 nan 0.000 0.435 266 K N 0.031 120.520 120.400 0.149 0.000 2.089 266 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 266 K C 1.852 178.551 176.600 0.164 0.000 1.048 266 K CA 1.647 58.013 56.287 0.132 0.000 0.926 266 K CB -0.335 32.234 32.500 0.115 0.000 0.714 266 K HN 0.283 nan 8.250 nan 0.000 0.448 267 F N 1.533 121.526 119.950 0.071 0.000 2.075 267 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 267 F C 2.307 178.137 175.800 0.051 0.000 1.113 267 F CA 1.824 59.867 58.000 0.072 0.000 1.218 267 F CB 0.053 39.124 39.000 0.117 0.000 0.984 267 F HN -0.040 nan 8.300 nan 0.000 0.472 268 E N -0.271 120.027 120.200 0.165 0.000 2.389 268 E HA 0.049 4.399 4.350 -0.000 0.000 0.199 268 E C 0.007 176.613 176.600 0.009 0.000 0.978 268 E CA 0.147 56.588 56.400 0.068 0.000 0.912 268 E CB 0.017 29.837 29.700 0.200 0.000 0.907 268 E HN 0.204 nan 8.360 nan 0.000 0.494 269 E N 0.308 120.526 120.200 0.030 0.000 2.231 269 E HA 0.168 4.518 4.350 -0.000 0.000 0.277 269 E C 1.045 177.607 176.600 -0.062 0.000 0.999 269 E CA -0.285 56.123 56.400 0.012 0.000 0.827 269 E CB 1.479 31.219 29.700 0.067 0.000 1.101 269 E HN 0.158 nan 8.360 nan 0.000 0.393 270 I N 1.079 121.570 120.570 -0.131 0.000 2.179 270 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 270 I C 0.403 176.228 176.117 -0.487 0.000 1.088 270 I CA 1.351 62.448 61.300 -0.338 0.000 1.357 270 I CB -0.069 37.673 38.000 -0.429 0.000 1.051 270 I HN 0.378 nan 8.210 nan 0.000 0.409 271 Y N 2.062 122.367 120.300 0.007 0.000 2.854 271 Y HA 0.351 4.901 4.550 -0.000 0.000 0.330 271 Y C -2.189 173.713 175.900 0.004 0.000 1.037 271 Y CA -3.587 54.514 58.100 0.002 0.000 1.263 271 Y CB -0.441 38.016 38.460 -0.006 0.000 1.120 271 Y HN -0.015 nan 8.280 nan 0.000 0.532 272 P HA 0.109 nan 4.420 nan 0.000 0.267 272 P C -2.528 174.818 177.300 0.076 0.000 1.205 272 P CA -1.138 62.029 63.100 0.113 0.000 0.765 272 P CB 0.550 32.316 31.700 0.110 0.000 0.828 273 P HA 0.060 nan 4.420 nan 0.000 0.269 273 P C 0.152 177.435 177.300 -0.028 0.000 1.209 273 P CA 0.026 62.987 63.100 -0.231 0.000 0.776 273 P CB 0.400 31.625 31.700 -0.790 0.000 0.876 274 E N 1.153 121.310 120.200 -0.071 0.000 2.349 274 E HA 0.113 4.463 4.350 -0.000 0.000 0.262 274 E C 0.433 177.113 176.600 0.133 0.000 1.088 274 E CA -0.871 55.558 56.400 0.048 0.000 0.899 274 E CB 0.551 30.262 29.700 0.019 0.000 1.044 274 E HN 0.058 nan 8.360 nan 0.000 0.420 275 V N 2.142 122.167 119.914 0.185 0.000 2.287 275 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 275 V C 2.463 178.695 176.094 0.229 0.000 1.053 275 V CA 2.461 64.914 62.300 0.255 0.000 1.027 275 V CB -1.291 30.622 31.823 0.150 0.000 0.646 275 V HN 0.888 nan 8.190 nan 0.000 0.447 276 A N -0.481 122.422 122.820 0.139 0.000 1.986 276 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 276 A C 2.209 179.885 177.584 0.153 0.000 1.171 276 A CA 2.226 54.341 52.037 0.130 0.000 0.640 276 A CB -0.531 18.515 19.000 0.076 0.000 0.811 276 A HN 0.661 nan 8.150 nan 0.000 0.451 277 E N -1.403 118.839 120.200 0.070 0.000 2.072 277 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 277 E C 1.633 178.300 176.600 0.112 0.000 0.985 277 E CA 1.193 57.603 56.400 0.016 0.000 0.801 277 E CB -0.229 29.281 29.700 -0.316 0.000 0.750 277 E HN 0.706 nan 8.360 nan 0.000 0.452 278 F N 0.352 120.398 119.950 0.162 0.000 2.051 278 F HA -0.234 4.293 4.527 -0.000 0.000 0.296 278 F C 2.385 178.345 175.800 0.266 0.000 1.122 278 F CA 0.855 58.989 58.000 0.222 0.000 1.201 278 F CB -0.916 38.171 39.000 0.145 0.000 0.978 278 F HN -0.128 nan 8.300 nan 0.000 0.472 279 V N -0.383 119.780 119.914 0.414 0.000 2.277 279 V HA -0.396 3.724 4.120 -0.000 0.000 0.253 279 V C 2.064 178.329 176.094 0.285 0.000 1.067 279 V CA 2.380 64.868 62.300 0.314 0.000 1.047 279 V CB -1.107 30.862 31.823 0.244 0.000 0.649 279 V HN 0.448 nan 8.190 nan 0.000 0.447 280 Y N 1.645 122.057 120.300 0.186 0.000 2.114 280 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 280 Y C 2.189 178.191 175.900 0.171 0.000 1.143 280 Y CA 2.144 60.332 58.100 0.147 0.000 1.135 280 Y CB -0.321 38.210 38.460 0.118 0.000 0.980 280 Y HN 0.404 nan 8.280 nan 0.000 0.499 281 I N -0.964 119.728 120.570 0.204 0.000 3.334 281 I HA -0.019 4.151 4.170 -0.000 0.000 0.282 281 I C 1.770 178.063 176.117 0.294 0.000 1.313 281 I CA 1.406 62.797 61.300 0.152 0.000 1.396 281 I CB -1.211 36.911 38.000 0.205 0.000 1.054 281 I HN 0.257 nan 8.210 nan 0.000 0.495 282 T N -2.859 111.869 114.554 0.291 0.000 3.194 282 T HA 0.022 4.372 4.350 -0.000 0.000 0.251 282 T C 0.524 175.231 174.700 0.012 0.000 1.132 282 T CA -0.060 62.178 62.100 0.230 0.000 1.028 282 T CB -0.846 68.200 68.868 0.297 0.000 0.976 282 T HN 0.474 nan 8.240 nan 0.000 0.535 283 D N 2.455 122.813 120.400 -0.069 0.000 2.740 283 D HA -0.161 4.479 4.640 -0.000 0.000 0.231 283 D C -0.243 175.997 176.300 -0.100 0.000 1.194 283 D CA 0.986 54.896 54.000 -0.151 0.000 0.673 283 D CB -1.409 39.312 40.800 -0.132 0.000 0.995 283 D HN 0.485 nan 8.370 nan 0.000 0.411 284 D N -1.696 118.676 120.400 -0.047 0.000 2.860 284 D HA -0.205 4.435 4.640 -0.000 0.000 0.229 284 D C 1.202 177.445 176.300 -0.096 0.000 1.169 284 D CA 1.657 55.644 54.000 -0.020 0.000 0.737 284 D CB -1.057 39.740 40.800 -0.005 0.000 1.080 284 D HN 0.437 nan 8.370 nan 0.000 0.424 285 T N -1.609 112.823 114.554 -0.204 0.000 2.720 285 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 285 T C 0.803 175.171 174.700 -0.553 0.000 1.037 285 T CA 1.269 63.092 62.100 -0.463 0.000 1.144 285 T CB -0.038 68.385 68.868 -0.743 0.000 0.864 285 T HN 0.300 nan 8.240 nan 0.000 0.444 286 Y N 0.947 121.258 120.300 0.018 0.000 2.528 286 Y HA 0.497 5.046 4.550 -0.000 0.000 0.335 286 Y C 0.870 176.795 175.900 0.042 0.000 1.093 286 Y CA -1.766 56.350 58.100 0.026 0.000 1.134 286 Y CB 0.691 39.169 38.460 0.030 0.000 1.253 286 Y HN -0.071 nan 8.280 nan 0.000 0.478 287 T N -2.509 112.162 114.554 0.194 0.000 2.847 287 T HA 0.212 4.562 4.350 -0.000 0.000 0.279 287 T C 1.101 175.883 174.700 0.137 0.000 0.984 287 T CA -0.790 61.390 62.100 0.133 0.000 0.988 287 T CB 1.278 70.201 68.868 0.092 0.000 1.040 287 T HN 0.813 nan 8.240 nan 0.000 0.528 288 K N 0.469 120.936 120.400 0.112 0.000 2.103 288 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 288 K C 2.158 178.798 176.600 0.068 0.000 1.048 288 K CA 1.166 57.512 56.287 0.098 0.000 0.930 288 K CB -0.131 32.422 32.500 0.088 0.000 0.716 288 K HN 0.576 nan 8.250 nan 0.000 0.444 289 K N 0.931 121.366 120.400 0.058 0.000 2.097 289 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 289 K C 1.933 178.551 176.600 0.030 0.000 1.050 289 K CA 1.583 57.893 56.287 0.038 0.000 0.938 289 K CB 0.019 32.539 32.500 0.033 0.000 0.718 289 K HN 0.389 nan 8.250 nan 0.000 0.442 290 Q N 0.097 119.925 119.800 0.048 0.000 2.046 290 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 290 Q C 2.182 178.165 176.000 -0.028 0.000 0.975 290 Q CA 1.468 57.287 55.803 0.027 0.000 0.836 290 Q CB -0.029 28.758 28.738 0.081 0.000 0.896 290 Q HN 0.075 nan 8.270 nan 0.000 0.428 291 V N 0.900 120.807 119.914 -0.012 0.000 2.332 291 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 291 V C 2.090 178.147 176.094 -0.062 0.000 1.055 291 V CA 1.313 63.576 62.300 -0.060 0.000 1.038 291 V CB -0.403 31.420 31.823 0.000 0.000 0.651 291 V HN 0.296 nan 8.190 nan 0.000 0.450 292 L N -0.485 120.728 121.223 -0.018 0.000 2.156 292 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 292 L C 2.486 179.354 176.870 -0.004 0.000 1.095 292 L CA 1.663 56.498 54.840 -0.009 0.000 0.770 292 L CB -0.985 41.081 42.059 0.011 0.000 0.914 292 L HN 0.246 nan 8.230 nan 0.000 0.439 293 R N -1.801 118.693 120.500 -0.010 0.000 2.153 293 R HA -0.088 4.252 4.340 -0.000 0.000 0.218 293 R C 2.005 178.310 176.300 0.009 0.000 1.072 293 R CA 0.919 57.022 56.100 0.004 0.000 0.990 293 R CB -0.230 30.066 30.300 -0.005 0.000 0.889 293 R HN 0.229 nan 8.270 nan 0.000 0.452 294 M N 1.221 120.784 119.600 -0.061 0.000 2.254 294 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 294 M C 1.910 178.106 176.300 -0.174 0.000 1.066 294 M CA 1.585 56.802 55.300 -0.138 0.000 1.123 294 M CB -0.120 32.348 32.600 -0.219 0.000 1.388 294 M HN 0.024 nan 8.290 nan 0.000 0.425 295 E N -1.216 118.904 120.200 -0.133 0.000 2.072 295 E HA -0.284 4.066 4.350 -0.000 0.000 0.191 295 E C 2.132 178.651 176.600 -0.135 0.000 0.985 295 E CA 1.233 57.541 56.400 -0.154 0.000 0.801 295 E CB -0.474 29.160 29.700 -0.108 0.000 0.750 295 E HN 0.718 nan 8.360 nan 0.000 0.452 296 H N 0.588 119.582 119.070 -0.128 0.000 2.321 296 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 296 H C 2.276 177.535 175.328 -0.114 0.000 1.087 296 H CA 1.575 57.561 56.048 -0.103 0.000 1.319 296 H CB -0.027 29.710 29.762 -0.042 0.000 1.379 296 H HN 0.264 nan 8.280 nan 0.000 0.501 297 L N 0.898 122.091 121.223 -0.050 0.000 2.017 297 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 297 L C 2.730 179.566 176.870 -0.057 0.000 1.073 297 L CA 1.198 56.015 54.840 -0.039 0.000 0.745 297 L CB -0.983 41.125 42.059 0.081 0.000 0.894 297 L HN 0.110 nan 8.230 nan 0.000 0.432 298 V N -0.470 119.330 119.914 -0.190 0.000 2.343 298 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 298 V C 2.618 178.549 176.094 -0.273 0.000 1.051 298 V CA 1.912 64.074 62.300 -0.229 0.000 1.036 298 V CB -0.542 31.020 31.823 -0.434 0.000 0.654 298 V HN 0.415 nan 8.190 nan 0.000 0.451 299 L N -0.207 120.752 121.223 -0.440 0.000 2.012 299 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 299 L C 2.703 179.155 176.870 -0.697 0.000 1.073 299 L CA 1.938 56.325 54.840 -0.755 0.000 0.748 299 L CB -0.590 40.857 42.059 -1.021 0.000 0.891 299 L HN 0.310 nan 8.230 nan 0.000 0.431 300 K N 0.032 120.141 120.400 -0.484 0.000 2.057 300 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 300 K C 1.963 178.473 176.600 -0.151 0.000 1.049 300 K CA 1.474 57.598 56.287 -0.271 0.000 0.931 300 K CB -0.018 32.335 32.500 -0.245 0.000 0.714 300 K HN 0.138 nan 8.250 nan 0.000 0.440 301 V N 1.767 121.618 119.914 -0.106 0.000 2.427 301 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 301 V C 2.145 178.189 176.094 -0.084 0.000 1.051 301 V CA 1.330 63.585 62.300 -0.075 0.000 1.048 301 V CB -0.237 31.558 31.823 -0.047 0.000 0.666 301 V HN 0.303 nan 8.190 nan 0.000 0.456 302 L N 0.690 121.847 121.223 -0.111 0.000 2.599 302 L HA 0.055 4.395 4.340 -0.000 0.000 0.230 302 L C 1.379 178.187 176.870 -0.105 0.000 1.141 302 L CA 0.791 55.554 54.840 -0.127 0.000 0.877 302 L CB -1.022 40.908 42.059 -0.216 0.000 1.009 302 L HN 0.669 nan 8.230 nan 0.000 0.447 303 T N -3.308 111.196 114.554 -0.082 0.000 3.708 303 T HA -0.334 4.016 4.350 -0.000 0.000 0.375 303 T C 0.407 175.218 174.700 0.186 0.000 0.763 303 T CA 0.695 62.832 62.100 0.061 0.000 1.915 303 T CB -2.721 66.182 68.868 0.057 0.000 1.783 303 T HN 0.383 nan 8.240 nan 0.000 0.734 304 F N -1.311 118.568 119.950 -0.117 0.000 3.048 304 F HA -0.172 4.355 4.527 -0.000 0.000 0.287 304 F C 0.618 176.342 175.800 -0.126 0.000 0.796 304 F CA 1.166 59.092 58.000 -0.124 0.000 1.111 304 F CB -1.567 37.387 39.000 -0.076 0.000 1.320 304 F HN 0.496 nan 8.300 nan 0.000 0.430 305 D N 2.005 122.401 120.400 -0.007 0.000 2.470 305 D HA 0.261 4.901 4.640 -0.000 0.000 0.226 305 D C 1.241 177.457 176.300 -0.140 0.000 1.196 305 D CA 0.037 54.016 54.000 -0.036 0.000 0.979 305 D CB 0.341 41.132 40.800 -0.015 0.000 1.059 305 D HN 0.359 nan 8.370 nan 0.000 0.515 306 L N 0.411 121.502 121.223 -0.220 0.000 2.556 306 L HA 0.160 4.500 4.340 -0.000 0.000 0.226 306 L C 1.421 177.996 176.870 -0.492 0.000 1.089 306 L CA 0.106 54.699 54.840 -0.412 0.000 0.864 306 L CB 0.279 41.986 42.059 -0.587 0.000 1.067 306 L HN 0.161 nan 8.230 nan 0.000 0.477 307 A N 1.311 123.911 122.820 -0.367 0.000 3.118 307 A HA 0.574 4.894 4.320 -0.000 0.000 0.256 307 A C 0.638 178.197 177.584 -0.042 0.000 1.667 307 A CA -0.170 51.733 52.037 -0.224 0.000 1.338 307 A CB -0.688 18.390 19.000 0.130 0.000 1.127 307 A HN 0.201 nan 8.150 nan 0.000 0.634 308 A N 1.852 124.648 122.820 -0.040 0.000 2.316 308 A HA 0.700 5.020 4.320 -0.000 0.000 0.284 308 A C -2.656 174.924 177.584 -0.006 0.000 1.115 308 A CA -1.635 50.402 52.037 -0.000 0.000 0.812 308 A CB 0.114 19.136 19.000 0.038 0.000 1.064 308 A HN 0.412 nan 8.150 nan 0.000 0.489 309 P HA 0.320 nan 4.420 nan 0.000 0.276 309 P C -0.146 177.178 177.300 0.039 0.000 1.230 309 P CA 0.099 63.178 63.100 -0.036 0.000 0.776 309 P CB 1.066 32.767 31.700 0.002 0.000 0.888 310 T N -1.617 112.933 114.554 -0.007 0.000 2.942 310 T HA 0.283 4.633 4.350 -0.000 0.000 0.289 310 T C 1.114 175.847 174.700 0.055 0.000 1.044 310 T CA -0.755 61.367 62.100 0.036 0.000 1.023 310 T CB 0.655 69.503 68.868 -0.035 0.000 1.123 310 T HN -0.030 nan 8.240 nan 0.000 0.512 311 V N 1.712 121.678 119.914 0.087 0.000 2.278 311 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 311 V C 2.816 178.839 176.094 -0.120 0.000 1.062 311 V CA 2.655 64.988 62.300 0.054 0.000 1.038 311 V CB -1.293 30.590 31.823 0.099 0.000 0.646 311 V HN 1.018 nan 8.190 nan 0.000 0.447 312 N N -0.195 118.281 118.700 -0.373 0.000 2.060 312 N HA -0.260 4.480 4.740 -0.000 0.000 0.195 312 N C 1.906 177.246 175.510 -0.282 0.000 1.028 312 N CA 2.081 54.902 53.050 -0.383 0.000 0.861 312 N CB -0.211 37.945 38.487 -0.552 0.000 1.029 312 N HN 0.588 nan 8.380 nan 0.000 0.428 313 Q N -1.571 118.072 119.800 -0.263 0.000 2.170 313 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 313 Q C 1.560 177.282 176.000 -0.464 0.000 0.976 313 Q CA 1.167 56.775 55.803 -0.324 0.000 0.858 313 Q CB -0.113 28.413 28.738 -0.352 0.000 0.907 313 Q HN 0.462 nan 8.270 nan 0.000 0.433 314 F N 0.108 119.845 119.950 -0.355 0.000 2.234 314 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 314 F C 1.972 177.166 175.800 -1.010 0.000 1.089 314 F CA 0.684 58.306 58.000 -0.630 0.000 1.343 314 F CB -0.158 38.492 39.000 -0.584 0.000 1.040 314 F HN 0.012 nan 8.300 nan 0.000 0.498 315 L N -0.138 120.735 121.223 -0.584 0.000 1.989 315 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 315 L C 2.758 178.938 176.870 -1.149 0.000 1.071 315 L CA 2.149 56.517 54.840 -0.787 0.000 0.749 315 L CB -1.159 40.554 42.059 -0.576 0.000 0.890 315 L HN 0.294 nan 8.230 nan 0.000 0.431 316 T N -3.425 110.699 114.554 -0.717 0.000 2.833 316 T HA -0.292 4.058 4.350 -0.000 0.000 0.269 316 T C 1.689 176.282 174.700 -0.177 0.000 1.054 316 T CA 1.505 63.386 62.100 -0.364 0.000 1.135 316 T CB -0.243 68.574 68.868 -0.085 0.000 0.869 316 T HN 0.231 nan 8.240 nan 0.000 0.466 317 Q N -0.383 119.281 119.800 -0.227 0.000 2.079 317 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 317 Q C 1.899 177.938 176.000 0.064 0.000 0.974 317 Q CA 1.421 57.212 55.803 -0.019 0.000 0.840 317 Q CB -0.398 28.287 28.738 -0.088 0.000 0.898 317 Q HN 0.661 nan 8.270 nan 0.000 0.430 318 Y N -0.902 119.256 120.300 -0.236 0.000 2.200 318 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 318 Y C 1.882 177.573 175.900 -0.347 0.000 1.137 318 Y CA 0.395 58.243 58.100 -0.419 0.000 1.163 318 Y CB -0.735 37.391 38.460 -0.556 0.000 0.988 318 Y HN 0.146 nan 8.280 nan 0.000 0.518 319 F N -0.162 119.693 119.950 -0.158 0.000 2.236 319 F HA -0.214 4.313 4.527 -0.000 0.000 0.302 319 F C 2.022 177.861 175.800 0.065 0.000 1.073 319 F CA 0.611 58.574 58.000 -0.062 0.000 1.336 319 F CB -1.441 37.585 39.000 0.043 0.000 1.040 319 F HN 0.043 nan 8.300 nan 0.000 0.507 320 L N -0.635 120.776 121.223 0.314 0.000 2.700 320 L HA -0.141 4.199 4.340 -0.000 0.000 0.240 320 L C 0.883 177.877 176.870 0.207 0.000 1.162 320 L CA 0.744 55.720 54.840 0.226 0.000 0.874 320 L CB -0.698 41.435 42.059 0.123 0.000 1.001 320 L HN 0.292 nan 8.230 nan 0.000 0.447 321 H N -1.247 117.862 119.070 0.065 0.000 2.510 321 H HA 0.236 4.792 4.556 -0.000 0.000 0.266 321 H C 0.085 175.482 175.328 0.114 0.000 1.146 321 H CA -0.205 55.871 56.048 0.046 0.000 0.993 321 H CB 0.953 30.707 29.762 -0.014 0.000 1.727 321 H HN 0.348 nan 8.280 nan 0.000 0.590 322 Q N 1.874 121.813 119.800 0.231 0.000 2.214 322 Q HA 0.166 4.506 4.340 -0.000 0.000 0.251 322 Q C -0.242 175.834 176.000 0.126 0.000 0.936 322 Q CA -0.707 55.240 55.803 0.241 0.000 0.894 322 Q CB 1.197 30.087 28.738 0.253 0.000 1.252 322 Q HN 0.435 nan 8.270 nan 0.000 0.448 323 Q N 2.497 122.363 119.800 0.110 0.000 2.788 323 Q HA 0.383 4.723 4.340 -0.000 0.000 0.261 323 Q C -2.356 173.666 176.000 0.037 0.000 1.029 323 Q CA -1.618 54.221 55.803 0.060 0.000 0.848 323 Q CB 0.774 29.546 28.738 0.057 0.000 1.185 323 Q HN 0.449 nan 8.270 nan 0.000 0.482 324 P HA 0.333 nan 4.420 nan 0.000 0.338 324 P C -0.368 176.955 177.300 0.038 0.000 1.308 324 P CA -0.602 62.516 63.100 0.030 0.000 0.753 324 P CB 0.255 31.962 31.700 0.012 0.000 1.579 325 A N 1.051 123.889 122.820 0.030 0.000 2.573 325 A HA 0.044 4.364 4.320 -0.000 0.000 0.250 325 A C 0.522 178.103 177.584 -0.004 0.000 1.049 325 A CA 0.265 52.313 52.037 0.019 0.000 0.767 325 A CB -1.298 17.707 19.000 0.008 0.000 0.965 325 A HN 0.551 nan 8.150 nan 0.000 0.514 326 N N 2.114 120.807 118.700 -0.011 0.000 2.442 326 N HA 0.194 4.934 4.740 -0.000 0.000 0.274 326 N C 0.496 175.963 175.510 -0.070 0.000 1.002 326 N CA -0.156 52.871 53.050 -0.037 0.000 0.910 326 N CB 1.436 39.912 38.487 -0.018 0.000 1.244 326 N HN 0.716 nan 8.380 nan 0.000 0.492 327 C N 2.803 122.050 119.300 -0.088 0.000 2.626 327 C HA 0.331 4.791 4.460 -0.000 0.000 0.266 327 C C 1.903 176.889 174.990 -0.007 0.000 1.317 327 C CA -0.309 58.671 59.018 -0.063 0.000 1.716 327 C CB -0.714 27.002 27.740 -0.041 0.000 1.819 327 C HN 0.680 nan 8.230 nan 0.000 0.578 328 K N 1.167 121.536 120.400 -0.053 0.000 2.098 328 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 328 K C 2.015 178.649 176.600 0.057 0.000 1.051 328 K CA 1.059 57.358 56.287 0.020 0.000 0.957 328 K CB 0.040 32.526 32.500 -0.023 0.000 0.738 328 K HN 0.425 nan 8.250 nan 0.000 0.447 329 V N 1.811 121.736 119.914 0.018 0.000 2.332 329 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 329 V C 1.904 178.040 176.094 0.069 0.000 1.055 329 V CA 1.841 64.164 62.300 0.038 0.000 1.038 329 V CB -0.415 31.419 31.823 0.017 0.000 0.651 329 V HN 0.359 nan 8.190 nan 0.000 0.450 330 E N 0.139 120.288 120.200 -0.086 0.000 2.051 330 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 330 E C 2.415 179.104 176.600 0.148 0.000 0.991 330 E CA 1.652 57.866 56.400 -0.310 0.000 0.799 330 E CB -0.205 29.137 29.700 -0.597 0.000 0.748 330 E HN 0.524 nan 8.360 nan 0.000 0.449 331 S N 0.789 116.624 115.700 0.225 0.000 2.406 331 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 331 S C 1.831 176.612 174.600 0.302 0.000 1.020 331 S CA 0.365 58.792 58.200 0.379 0.000 0.965 331 S CB -0.083 63.391 63.200 0.457 0.000 0.798 331 S HN 0.115 nan 8.310 nan 0.000 0.488 332 L N 2.168 123.511 121.223 0.201 0.000 2.056 332 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 332 L C 2.376 179.331 176.870 0.142 0.000 1.078 332 L CA 1.757 56.676 54.840 0.131 0.000 0.749 332 L CB -1.132 40.980 42.059 0.088 0.000 0.901 332 L HN 0.241 nan 8.230 nan 0.000 0.433 333 A N -0.800 122.161 122.820 0.236 0.000 1.883 333 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 333 A C 2.224 179.941 177.584 0.222 0.000 1.186 333 A CA 2.272 54.495 52.037 0.310 0.000 0.624 333 A CB -0.575 18.819 19.000 0.656 0.000 0.822 333 A HN 0.458 nan 8.150 nan 0.000 0.444 334 M N -1.625 118.145 119.600 0.282 0.000 2.073 334 M HA -0.138 4.342 4.480 -0.000 0.000 0.258 334 M C 2.102 178.324 176.300 -0.130 0.000 1.070 334 M CA 1.480 56.887 55.300 0.178 0.000 1.103 334 M CB -1.676 31.140 32.600 0.360 0.000 1.321 334 M HN 0.541 nan 8.290 nan 0.000 0.405 335 F N 1.249 120.837 119.950 -0.603 0.000 2.063 335 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 335 F C 2.094 177.577 175.800 -0.528 0.000 1.109 335 F CA 1.751 59.153 58.000 -0.997 0.000 1.212 335 F CB -0.614 37.912 39.000 -0.790 0.000 0.973 335 F HN 0.072 nan 8.300 nan 0.000 0.480 336 L N -0.382 120.582 121.223 -0.431 0.000 2.027 336 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 336 L C 2.864 179.506 176.870 -0.379 0.000 1.074 336 L CA 1.307 55.858 54.840 -0.482 0.000 0.745 336 L CB -1.805 40.077 42.059 -0.295 0.000 0.898 336 L HN 0.320 nan 8.230 nan 0.000 0.433 337 G N -0.384 108.296 108.800 -0.200 0.000 2.442 337 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 337 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 337 G C 1.504 176.335 174.900 -0.116 0.000 1.141 337 G CA 0.926 45.967 45.100 -0.098 0.000 0.763 337 G HN 0.405 nan 8.290 nan 0.000 0.554 338 E N -0.327 119.761 120.200 -0.188 0.000 2.072 338 E HA 0.043 4.393 4.350 -0.000 0.000 0.190 338 E C 2.562 178.958 176.600 -0.341 0.000 0.982 338 E CA 0.223 56.487 56.400 -0.226 0.000 0.803 338 E CB -0.138 29.463 29.700 -0.165 0.000 0.755 338 E HN 0.437 nan 8.360 nan 0.000 0.453 339 L N 0.766 121.697 121.223 -0.488 0.000 2.127 339 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 339 L C 2.526 179.163 176.870 -0.387 0.000 1.089 339 L CA 1.314 55.869 54.840 -0.476 0.000 0.757 339 L CB -0.486 41.201 42.059 -0.619 0.000 0.899 339 L HN 0.212 nan 8.230 nan 0.000 0.434 340 S N -0.236 115.176 115.700 -0.481 0.000 2.469 340 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 340 S C 1.827 176.276 174.600 -0.251 0.000 0.998 340 S CA 0.772 58.586 58.200 -0.643 0.000 0.957 340 S CB -0.558 62.111 63.200 -0.884 0.000 0.764 340 S HN 0.425 nan 8.310 nan 0.000 0.514 341 L N 0.441 121.533 121.223 -0.218 0.000 2.217 341 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 341 L C 2.283 179.116 176.870 -0.061 0.000 1.107 341 L CA 0.568 55.322 54.840 -0.143 0.000 0.783 341 L CB -0.457 41.458 42.059 -0.241 0.000 0.919 341 L HN 0.309 nan 8.230 nan 0.000 0.442 342 I N -0.701 119.824 120.570 -0.074 0.000 2.500 342 I HA -0.094 4.076 4.170 -0.000 0.000 0.252 342 I C 0.207 176.364 176.117 0.067 0.000 1.142 342 I CA 1.091 62.378 61.300 -0.022 0.000 1.451 342 I CB -0.517 37.414 38.000 -0.116 0.000 1.093 342 I HN 0.171 nan 8.210 nan 0.000 0.430 343 D N 1.244 121.718 120.400 0.123 0.000 2.472 343 D HA 0.370 5.010 4.640 -0.000 0.000 0.234 343 D C 1.041 177.446 176.300 0.175 0.000 1.088 343 D CA -0.024 54.085 54.000 0.183 0.000 0.882 343 D CB 1.954 42.907 40.800 0.255 0.000 1.037 343 D HN -0.003 nan 8.370 nan 0.000 0.520 344 A N 2.388 125.252 122.820 0.074 0.000 2.015 344 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 344 A C 0.882 178.435 177.584 -0.052 0.000 1.163 344 A CA 0.839 52.887 52.037 0.017 0.000 0.646 344 A CB 0.037 19.005 19.000 -0.053 0.000 0.806 344 A HN 0.412 nan 8.150 nan 0.000 0.448 345 D N -1.283 119.077 120.400 -0.067 0.000 2.381 345 D HA 0.446 5.086 4.640 -0.000 0.000 0.235 345 D C -1.904 174.299 176.300 -0.162 0.000 1.068 345 D CA -1.842 52.080 54.000 -0.131 0.000 0.832 345 D CB 1.621 42.352 40.800 -0.115 0.000 1.101 345 D HN 0.004 nan 8.370 nan 0.000 0.515 346 P HA 0.030 nan 4.420 nan 0.000 0.252 346 P C 0.654 177.722 177.300 -0.386 0.000 1.218 346 P CA 0.215 63.072 63.100 -0.404 0.000 0.807 346 P CB 0.163 31.607 31.700 -0.426 0.000 1.072 347 Y N -0.078 120.236 120.300 0.024 0.000 2.333 347 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 347 Y C 2.135 178.027 175.900 -0.013 0.000 1.144 347 Y CA 0.439 58.589 58.100 0.082 0.000 1.228 347 Y CB -1.381 37.139 38.460 0.100 0.000 0.985 347 Y HN -0.164 nan 8.280 nan 0.000 0.542 348 L N 0.680 121.929 121.223 0.043 0.000 2.270 348 L HA -0.262 4.078 4.340 -0.000 0.000 0.217 348 L C 1.956 178.759 176.870 -0.113 0.000 1.107 348 L CA 1.511 56.343 54.840 -0.014 0.000 0.772 348 L CB -0.786 41.242 42.059 -0.052 0.000 0.902 348 L HN 0.222 nan 8.230 nan 0.000 0.439 349 K N -1.637 118.589 120.400 -0.290 0.000 2.217 349 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 349 K C -0.246 176.033 176.600 -0.534 0.000 1.051 349 K CA 0.616 56.600 56.287 -0.506 0.000 0.952 349 K CB -0.009 32.008 32.500 -0.804 0.000 0.736 349 K HN 0.194 nan 8.250 nan 0.000 0.453 350 Y N 0.694 121.001 120.300 0.011 0.000 2.360 350 Y HA 0.283 4.833 4.550 -0.000 0.000 0.337 350 Y C 0.340 176.240 175.900 -0.001 0.000 1.039 350 Y CA -1.114 56.984 58.100 -0.004 0.000 1.109 350 Y CB 0.752 39.221 38.460 0.015 0.000 1.201 350 Y HN -0.200 nan 8.280 nan 0.000 0.458 351 L N 5.377 126.667 121.223 0.111 0.000 2.485 351 L HA 0.038 4.378 4.340 -0.000 0.000 0.275 351 L C -1.350 175.536 176.870 0.026 0.000 1.207 351 L CA -1.217 53.651 54.840 0.047 0.000 0.855 351 L CB 0.391 42.452 42.059 0.004 0.000 1.114 351 L HN 0.474 nan 8.230 nan 0.000 0.485 352 P HA -0.261 nan 4.420 nan 0.000 0.217 352 P C 1.610 178.835 177.300 -0.125 0.000 1.158 352 P CA 1.881 65.003 63.100 0.036 0.000 0.887 352 P CB 0.062 31.864 31.700 0.171 0.000 0.792 353 S N -1.597 113.789 115.700 -0.525 0.000 2.400 353 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 353 S C 1.988 176.584 174.600 -0.006 0.000 1.025 353 S CA 1.557 59.353 58.200 -0.674 0.000 0.993 353 S CB -1.679 60.955 63.200 -0.943 0.000 0.808 353 S HN -0.020 nan 8.310 nan 0.000 0.478 354 V N 2.175 122.019 119.914 -0.116 0.000 2.283 354 V HA -0.055 4.065 4.120 -0.000 0.000 0.243 354 V C 2.454 178.444 176.094 -0.173 0.000 1.039 354 V CA 1.577 63.712 62.300 -0.274 0.000 1.016 354 V CB -0.708 30.919 31.823 -0.326 0.000 0.650 354 V HN 0.467 nan 8.190 nan 0.000 0.449 355 I N 0.797 121.322 120.570 -0.076 0.000 2.091 355 I HA -0.304 3.866 4.170 -0.000 0.000 0.239 355 I C 2.758 178.876 176.117 0.002 0.000 1.061 355 I CA 1.835 63.100 61.300 -0.060 0.000 1.317 355 I CB -0.814 37.177 38.000 -0.016 0.000 1.031 355 I HN 0.301 nan 8.210 nan 0.000 0.401 356 A N 1.112 123.983 122.820 0.085 0.000 1.948 356 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 356 A C 2.390 180.226 177.584 0.421 0.000 1.177 356 A CA 2.178 54.342 52.037 0.211 0.000 0.636 356 A CB -1.575 17.503 19.000 0.130 0.000 0.815 356 A HN 0.535 nan 8.150 nan 0.000 0.449 357 G N -0.488 108.519 108.800 0.346 0.000 2.587 357 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.217 357 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.217 357 G C 1.857 176.700 174.900 -0.095 0.000 1.240 357 G CA 2.001 47.083 45.100 -0.030 0.000 0.794 357 G HN 0.974 nan 8.290 nan 0.000 0.580 358 A N 1.149 123.866 122.820 -0.172 0.000 1.915 358 A HA 0.014 4.334 4.320 -0.000 0.000 0.220 358 A C 2.843 180.445 177.584 0.030 0.000 1.198 358 A CA 3.165 55.138 52.037 -0.106 0.000 0.647 358 A CB -1.054 17.848 19.000 -0.164 0.000 0.825 358 A HN 1.122 nan 8.150 nan 0.000 0.456 359 A N -1.916 120.944 122.820 0.067 0.000 1.969 359 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 359 A C 2.021 179.757 177.584 0.253 0.000 1.169 359 A CA 1.620 53.716 52.037 0.099 0.000 0.635 359 A CB -0.612 18.427 19.000 0.065 0.000 0.810 359 A HN 0.686 nan 8.150 nan 0.000 0.445 360 F N 0.308 120.404 119.950 0.242 0.000 2.113 360 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 360 F C 2.222 178.226 175.800 0.340 0.000 1.103 360 F CA 2.039 60.266 58.000 0.379 0.000 1.248 360 F CB -0.736 38.592 39.000 0.546 0.000 0.999 360 F HN 0.508 nan 8.300 nan 0.000 0.475 361 H N -0.306 118.870 119.070 0.176 0.000 2.389 361 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 361 H C 2.018 177.367 175.328 0.036 0.000 1.081 361 H CA 2.089 58.175 56.048 0.064 0.000 1.345 361 H CB -0.563 29.256 29.762 0.096 0.000 1.393 361 H HN 0.294 nan 8.280 nan 0.000 0.520 362 L N 0.604 121.685 121.223 -0.236 0.000 1.994 362 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 362 L C 2.569 179.401 176.870 -0.064 0.000 1.071 362 L CA 2.035 56.753 54.840 -0.204 0.000 0.745 362 L CB -1.542 40.495 42.059 -0.038 0.000 0.892 362 L HN 0.433 nan 8.230 nan 0.000 0.431 363 A N -0.954 121.853 122.820 -0.022 0.000 1.908 363 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 363 A C 2.279 179.842 177.584 -0.035 0.000 1.181 363 A CA 1.997 54.044 52.037 0.016 0.000 0.627 363 A CB -0.977 18.072 19.000 0.082 0.000 0.818 363 A HN 0.443 nan 8.150 nan 0.000 0.445 364 L N -2.003 119.130 121.223 -0.150 0.000 2.012 364 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 364 L C 2.332 179.163 176.870 -0.065 0.000 1.073 364 L CA 2.177 56.915 54.840 -0.170 0.000 0.748 364 L CB -0.757 41.130 42.059 -0.287 0.000 0.891 364 L HN 0.505 nan 8.230 nan 0.000 0.431 365 Y N 0.072 120.251 120.300 -0.202 0.000 2.097 365 Y HA -0.310 4.240 4.550 -0.000 0.000 0.282 365 Y C 2.561 178.424 175.900 -0.062 0.000 1.152 365 Y CA 2.423 60.437 58.100 -0.144 0.000 1.136 365 Y CB -0.683 37.623 38.460 -0.256 0.000 0.975 365 Y HN 0.212 nan 8.280 nan 0.000 0.498 366 T N -0.994 113.625 114.554 0.108 0.000 2.849 366 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 366 T C 1.791 176.506 174.700 0.026 0.000 1.066 366 T CA 1.545 63.711 62.100 0.109 0.000 1.130 366 T CB -0.444 68.560 68.868 0.227 0.000 0.864 366 T HN 0.202 nan 8.240 nan 0.000 0.481 367 V N 0.782 120.689 119.914 -0.012 0.000 2.788 367 V HA 0.097 4.217 4.120 -0.000 0.000 0.241 367 V C 2.370 178.429 176.094 -0.058 0.000 1.083 367 V CA 1.390 63.678 62.300 -0.020 0.000 1.103 367 V CB -0.071 31.748 31.823 -0.007 0.000 0.800 367 V HN 0.624 nan 8.190 nan 0.000 0.476 368 T N -3.471 111.029 114.554 -0.090 0.000 3.058 368 T HA 0.373 4.723 4.350 -0.000 0.000 0.278 368 T C 1.527 176.133 174.700 -0.157 0.000 0.974 368 T CA 0.983 63.025 62.100 -0.096 0.000 0.893 368 T CB 0.845 69.675 68.868 -0.063 0.000 1.138 368 T HN 0.947 nan 8.240 nan 0.000 0.529 369 G N 1.385 110.017 108.800 -0.280 0.000 2.196 369 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.268 369 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.268 369 G C 0.029 174.730 174.900 -0.333 0.000 0.975 369 G CA 0.704 45.495 45.100 -0.514 0.000 0.648 369 G HN 0.732 nan 8.290 nan 0.000 0.538 370 Q N 0.178 119.905 119.800 -0.121 0.000 2.443 370 Q HA 0.611 4.951 4.340 -0.000 0.000 0.232 370 Q C 0.160 176.270 176.000 0.184 0.000 1.026 370 Q CA 0.400 56.216 55.803 0.022 0.000 0.924 370 Q CB 0.772 29.517 28.738 0.012 0.000 1.256 370 Q HN 0.310 nan 8.270 nan 0.000 0.519 371 S N 0.363 116.211 115.700 0.248 0.000 2.536 371 S HA 0.223 4.693 4.470 -0.000 0.000 0.298 371 S C -1.380 173.405 174.600 0.309 0.000 1.083 371 S CA -0.787 57.658 58.200 0.409 0.000 0.995 371 S CB 0.765 64.160 63.200 0.325 0.000 1.058 371 S HN 0.683 nan 8.310 nan 0.000 0.488 372 W N 4.554 125.950 121.300 0.160 0.000 2.426 372 W HA -0.095 4.565 4.660 -0.000 0.000 0.352 372 W C -2.765 173.790 176.519 0.059 0.000 0.797 372 W CA -0.347 57.037 57.345 0.065 0.000 0.813 372 W CB -0.323 29.073 29.460 -0.106 0.000 0.976 372 W HN 0.348 nan 8.180 nan 0.000 0.567 373 P HA -0.018 nan 4.420 nan 0.000 0.274 373 P C 0.856 177.974 177.300 -0.305 0.000 1.231 373 P CA 0.113 63.089 63.100 -0.206 0.000 0.790 373 P CB 0.678 32.307 31.700 -0.119 0.000 0.951 374 E N 0.887 121.005 120.200 -0.137 0.000 2.118 374 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 374 E C 1.869 178.397 176.600 -0.120 0.000 0.992 374 E CA 1.957 58.296 56.400 -0.102 0.000 0.804 374 E CB -0.680 28.996 29.700 -0.040 0.000 0.741 374 E HN 0.584 nan 8.360 nan 0.000 0.458 375 S N 0.627 116.268 115.700 -0.097 0.000 2.356 375 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 375 S C 2.229 176.767 174.600 -0.103 0.000 1.032 375 S CA 0.957 59.137 58.200 -0.034 0.000 1.005 375 S CB -0.575 62.656 63.200 0.052 0.000 0.867 375 S HN 0.206 nan 8.310 nan 0.000 0.449 376 L N 0.616 121.631 121.223 -0.347 0.000 2.093 376 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 376 L C 2.608 179.139 176.870 -0.565 0.000 1.085 376 L CA 1.055 55.470 54.840 -0.709 0.000 0.755 376 L CB -0.490 40.749 42.059 -1.367 0.000 0.904 376 L HN 0.343 nan 8.230 nan 0.000 0.435 377 I N -0.396 119.898 120.570 -0.460 0.000 2.127 377 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 377 I C 2.802 178.897 176.117 -0.037 0.000 1.075 377 I CA 1.433 62.694 61.300 -0.064 0.000 1.334 377 I CB -0.333 37.680 38.000 0.022 0.000 1.040 377 I HN 0.245 nan 8.210 nan 0.000 0.405 378 R N 1.370 121.831 120.500 -0.066 0.000 2.091 378 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 378 R C 2.356 178.626 176.300 -0.051 0.000 1.136 378 R CA 1.736 57.815 56.100 -0.035 0.000 0.959 378 R CB -0.176 30.111 30.300 -0.021 0.000 0.856 378 R HN 0.227 nan 8.270 nan 0.000 0.437 379 K N -0.345 119.995 120.400 -0.099 0.000 1.973 379 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 379 K C 1.980 178.487 176.600 -0.156 0.000 1.047 379 K CA 2.216 58.411 56.287 -0.154 0.000 0.937 379 K CB -0.289 32.047 32.500 -0.273 0.000 0.721 379 K HN 0.411 nan 8.250 nan 0.000 0.440 380 T N -3.182 111.271 114.554 -0.167 0.000 2.985 380 T HA 0.092 4.442 4.350 -0.000 0.000 0.266 380 T C 1.452 175.958 174.700 -0.324 0.000 1.076 380 T CA 1.057 63.026 62.100 -0.219 0.000 1.135 380 T CB -0.195 68.529 68.868 -0.240 0.000 0.890 380 T HN 0.522 nan 8.240 nan 0.000 0.480 381 G N 0.621 109.351 108.800 -0.117 0.000 2.148 381 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 381 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 381 G C -0.283 174.675 174.900 0.096 0.000 0.981 381 G CA 0.249 45.332 45.100 -0.028 0.000 0.670 381 G HN 0.619 nan 8.290 nan 0.000 0.528 382 Y N 1.943 122.347 120.300 0.174 0.000 2.341 382 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 382 Y C 1.318 177.346 175.900 0.214 0.000 0.997 382 Y CA -0.978 57.194 58.100 0.119 0.000 1.149 382 Y CB 0.715 39.180 38.460 0.008 0.000 1.171 382 Y HN 0.301 nan 8.280 nan 0.000 0.494 383 T N -0.639 114.063 114.554 0.246 0.000 2.849 383 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 383 T C 1.315 176.016 174.700 0.001 0.000 1.004 383 T CA -0.705 61.502 62.100 0.177 0.000 1.021 383 T CB 0.849 69.772 68.868 0.092 0.000 1.013 383 T HN 0.655 nan 8.240 nan 0.000 0.527 384 L N 0.235 121.458 121.223 0.000 0.000 2.127 384 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 384 L C 2.947 179.718 176.870 -0.166 0.000 1.089 384 L CA 1.642 56.370 54.840 -0.186 0.000 0.757 384 L CB -0.522 41.453 42.059 -0.139 0.000 0.899 384 L HN 0.830 nan 8.230 nan 0.000 0.434 385 E N 0.001 120.152 120.200 -0.082 0.000 2.038 385 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 385 E C 2.297 178.840 176.600 -0.095 0.000 1.000 385 E CA 1.824 58.182 56.400 -0.070 0.000 0.803 385 E CB -0.227 29.456 29.700 -0.028 0.000 0.750 385 E HN 0.498 nan 8.360 nan 0.000 0.448 386 S N -0.184 115.461 115.700 -0.091 0.000 2.419 386 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 386 S C 1.895 176.355 174.600 -0.234 0.000 1.016 386 S CA 1.116 59.240 58.200 -0.126 0.000 0.974 386 S CB -0.440 62.712 63.200 -0.081 0.000 0.786 386 S HN 0.342 nan 8.310 nan 0.000 0.492 387 L N 0.398 121.438 121.223 -0.304 0.000 2.591 387 L HA 0.189 4.529 4.340 -0.000 0.000 0.228 387 L C 2.604 179.304 176.870 -0.282 0.000 1.133 387 L CA 0.272 54.882 54.840 -0.383 0.000 0.880 387 L CB -0.398 41.349 42.059 -0.520 0.000 1.033 387 L HN 0.330 nan 8.230 nan 0.000 0.450 388 K N 1.255 121.535 120.400 -0.200 0.000 1.987 388 K HA -0.176 4.144 4.320 -0.000 0.000 0.216 388 K C -0.382 176.145 176.600 -0.121 0.000 1.051 388 K CA 1.839 58.042 56.287 -0.139 0.000 0.942 388 K CB -0.840 31.601 32.500 -0.098 0.000 0.722 388 K HN 0.180 nan 8.250 nan 0.000 0.444 389 P HA -0.193 nan 4.420 nan 0.000 0.215 389 P C 1.765 179.001 177.300 -0.108 0.000 1.157 389 P CA 1.329 64.406 63.100 -0.038 0.000 0.874 389 P CB -0.292 31.438 31.700 0.051 0.000 0.790 390 C N -0.917 118.146 119.300 -0.395 0.000 2.435 390 C HA -0.013 4.447 4.460 -0.000 0.000 0.279 390 C C 2.653 177.472 174.990 -0.286 0.000 1.321 390 C CA 0.174 58.739 59.018 -0.755 0.000 1.752 390 C CB -2.143 24.792 27.740 -1.342 0.000 1.959 390 C HN 0.057 nan 8.230 nan 0.000 0.500 391 L N 1.136 122.239 121.223 -0.200 0.000 2.017 391 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 391 L C 2.511 179.388 176.870 0.011 0.000 1.073 391 L CA 2.094 56.885 54.840 -0.081 0.000 0.745 391 L CB -1.132 40.876 42.059 -0.085 0.000 0.894 391 L HN 0.355 nan 8.230 nan 0.000 0.432 392 M N -0.876 118.727 119.600 0.005 0.000 2.065 392 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 392 M C 1.867 178.228 176.300 0.101 0.000 1.069 392 M CA 1.658 57.001 55.300 0.071 0.000 1.110 392 M CB -1.574 31.047 32.600 0.036 0.000 1.328 392 M HN 0.173 nan 8.290 nan 0.000 0.405 393 D N 0.735 121.171 120.400 0.060 0.000 2.149 393 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 393 D C 2.123 178.548 176.300 0.208 0.000 0.990 393 D CA 1.033 55.077 54.000 0.072 0.000 0.839 393 D CB -0.284 40.515 40.800 -0.003 0.000 0.948 393 D HN 0.200 nan 8.370 nan 0.000 0.460 394 L N 0.191 121.550 121.223 0.227 0.000 2.072 394 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 394 L C 2.212 179.221 176.870 0.231 0.000 1.079 394 L CA 1.635 56.612 54.840 0.229 0.000 0.752 394 L CB -0.746 41.366 42.059 0.089 0.000 0.906 394 L HN 0.040 nan 8.230 nan 0.000 0.436 395 H N -0.723 118.412 119.070 0.108 0.000 2.353 395 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 395 H C 2.092 177.495 175.328 0.124 0.000 1.103 395 H CA 2.083 58.204 56.048 0.122 0.000 1.293 395 H CB 0.117 29.910 29.762 0.051 0.000 1.372 395 H HN 0.378 nan 8.280 nan 0.000 0.501 396 Q N -0.620 119.197 119.800 0.029 0.000 2.079 396 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 396 Q C 2.387 178.416 176.000 0.049 0.000 0.974 396 Q CA 1.723 57.503 55.803 -0.038 0.000 0.840 396 Q CB -0.545 28.195 28.738 0.004 0.000 0.898 396 Q HN 0.507 nan 8.270 nan 0.000 0.430 397 T N 1.074 115.712 114.554 0.139 0.000 2.708 397 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 397 T C 1.575 176.375 174.700 0.167 0.000 1.037 397 T CA 1.178 63.373 62.100 0.159 0.000 1.146 397 T CB -0.396 68.585 68.868 0.189 0.000 0.865 397 T HN 0.232 nan 8.240 nan 0.000 0.435 398 Y N 1.879 122.184 120.300 0.008 0.000 2.070 398 Y HA -0.084 4.466 4.550 -0.000 0.000 0.280 398 Y C 2.134 178.056 175.900 0.036 0.000 1.148 398 Y CA 0.782 58.905 58.100 0.037 0.000 1.125 398 Y CB -1.053 37.458 38.460 0.086 0.000 0.975 398 Y HN 0.144 nan 8.280 nan 0.000 0.492 399 L N 0.084 121.284 121.223 -0.038 0.000 1.990 399 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 399 L C 2.255 179.100 176.870 -0.041 0.000 1.072 399 L CA 2.085 56.827 54.840 -0.163 0.000 0.755 399 L CB -0.478 41.425 42.059 -0.261 0.000 0.889 399 L HN 0.106 nan 8.230 nan 0.000 0.432 400 K N -0.475 119.938 120.400 0.022 0.000 2.444 400 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 400 K C 1.955 178.630 176.600 0.126 0.000 1.024 400 K CA 0.425 56.747 56.287 0.059 0.000 1.077 400 K CB 0.101 32.635 32.500 0.056 0.000 0.833 400 K HN 0.251 nan 8.250 nan 0.000 0.517 401 A N 2.695 125.610 122.820 0.157 0.000 1.927 401 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 401 A C -0.587 177.110 177.584 0.189 0.000 1.185 401 A CA 1.466 53.618 52.037 0.192 0.000 0.639 401 A CB -1.186 17.982 19.000 0.280 0.000 0.820 401 A HN 0.198 nan 8.150 nan 0.000 0.451 402 P HA -0.002 nan 4.420 nan 0.000 0.235 402 P C 0.860 178.225 177.300 0.109 0.000 1.177 402 P CA 0.613 63.789 63.100 0.128 0.000 0.785 402 P CB 0.169 31.926 31.700 0.096 0.000 0.885 403 Q N -1.708 118.152 119.800 0.101 0.000 2.425 403 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 403 Q C 0.787 176.838 176.000 0.085 0.000 0.933 403 Q CA 0.322 56.169 55.803 0.072 0.000 0.939 403 Q CB -0.841 27.920 28.738 0.038 0.000 1.044 403 Q HN 0.476 nan 8.270 nan 0.000 0.513 404 H N 0.176 119.273 119.070 0.045 0.000 2.771 404 H HA 0.153 4.709 4.556 -0.000 0.000 0.364 404 H C 0.882 176.235 175.328 0.042 0.000 1.133 404 H CA 0.699 56.772 56.048 0.042 0.000 1.423 404 H CB 1.173 30.963 29.762 0.047 0.000 1.425 404 H HN 0.106 nan 8.280 nan 0.000 0.606 405 A N 3.994 126.838 122.820 0.040 0.000 1.930 405 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 405 A C 0.889 178.613 177.584 0.234 0.000 1.175 405 A CA 1.010 53.112 52.037 0.109 0.000 0.627 405 A CB 0.006 19.019 19.000 0.022 0.000 0.815 405 A HN 0.651 nan 8.150 nan 0.000 0.443 406 Q N 0.044 120.125 119.800 0.469 0.000 2.360 406 Q HA 0.391 4.731 4.340 -0.000 0.000 0.254 406 Q C 0.198 176.268 176.000 0.117 0.000 0.975 406 Q CA -0.006 55.933 55.803 0.227 0.000 0.912 406 Q CB 1.433 30.265 28.738 0.157 0.000 1.212 406 Q HN 0.397 nan 8.270 nan 0.000 0.452 407 Q N 0.517 120.382 119.800 0.108 0.000 2.246 407 Q HA 0.168 4.508 4.340 -0.000 0.000 0.222 407 Q C 0.802 176.862 176.000 0.100 0.000 0.851 407 Q CA 0.093 55.958 55.803 0.104 0.000 0.945 407 Q CB 0.872 29.675 28.738 0.109 0.000 1.122 407 Q HN 0.533 nan 8.270 nan 0.000 0.508 408 S N 1.298 117.050 115.700 0.086 0.000 2.383 408 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 408 S C 1.950 176.615 174.600 0.109 0.000 1.030 408 S CA 0.996 59.247 58.200 0.084 0.000 1.002 408 S CB -0.090 63.151 63.200 0.069 0.000 0.829 408 S HN 0.336 nan 8.310 nan 0.000 0.467 409 I N 0.908 121.546 120.570 0.114 0.000 2.163 409 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 409 I C 2.733 179.073 176.117 0.372 0.000 1.081 409 I CA 1.169 62.591 61.300 0.203 0.000 1.353 409 I CB -0.335 37.700 38.000 0.058 0.000 1.054 409 I HN 0.188 nan 8.210 nan 0.000 0.407 410 R N 0.513 121.222 120.500 0.348 0.000 2.096 410 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 410 R C 2.333 178.759 176.300 0.210 0.000 1.139 410 R CA 1.503 57.820 56.100 0.361 0.000 0.952 410 R CB -0.288 30.182 30.300 0.284 0.000 0.854 410 R HN 0.329 nan 8.270 nan 0.000 0.436 411 E N 0.766 121.059 120.200 0.155 0.000 2.049 411 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 411 E C 1.863 178.518 176.600 0.092 0.000 1.007 411 E CA 1.423 57.885 56.400 0.103 0.000 0.809 411 E CB -0.223 29.524 29.700 0.080 0.000 0.749 411 E HN 0.336 nan 8.360 nan 0.000 0.450 412 K N -0.019 120.439 120.400 0.097 0.000 2.063 412 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 412 K C 1.658 178.236 176.600 -0.037 0.000 1.048 412 K CA 1.353 57.657 56.287 0.027 0.000 0.928 412 K CB -0.387 32.105 32.500 -0.014 0.000 0.713 412 K HN 0.104 nan 8.250 nan 0.000 0.442 413 Y N 1.242 121.545 120.300 0.004 0.000 2.519 413 Y HA 0.069 4.619 4.550 -0.000 0.000 0.311 413 Y C 1.599 177.466 175.900 -0.056 0.000 1.207 413 Y CA 0.444 58.503 58.100 -0.067 0.000 1.289 413 Y CB 0.264 38.630 38.460 -0.158 0.000 1.059 413 Y HN 0.103 nan 8.280 nan 0.000 0.507 414 K N -0.280 120.164 120.400 0.074 0.000 2.166 414 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 414 K C 0.617 177.245 176.600 0.046 0.000 1.052 414 K CA 0.066 56.380 56.287 0.045 0.000 0.969 414 K CB 0.023 32.548 32.500 0.041 0.000 0.761 414 K HN 0.228 nan 8.250 nan 0.000 0.459 415 N N 1.054 119.784 118.700 0.050 0.000 2.226 415 N HA -0.108 4.632 4.740 -0.000 0.000 0.232 415 N C 1.029 176.528 175.510 -0.018 0.000 1.255 415 N CA 0.608 53.667 53.050 0.014 0.000 0.855 415 N CB 0.714 39.203 38.487 0.004 0.000 1.095 415 N HN 0.156 nan 8.380 nan 0.000 0.444 416 S N 0.896 116.562 115.700 -0.055 0.000 2.428 416 S HA -0.122 4.348 4.470 -0.000 0.000 0.230 416 S C 1.631 176.096 174.600 -0.225 0.000 1.014 416 S CA 0.712 58.868 58.200 -0.074 0.000 0.957 416 S CB -0.023 63.151 63.200 -0.044 0.000 0.784 416 S HN 0.588 nan 8.310 nan 0.000 0.499 417 K N 0.583 120.802 120.400 -0.301 0.000 2.089 417 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 417 K C 0.437 176.519 176.600 -0.863 0.000 1.048 417 K CA 1.610 57.555 56.287 -0.569 0.000 0.926 417 K CB -0.223 31.894 32.500 -0.638 0.000 0.714 417 K HN 0.557 nan 8.250 nan 0.000 0.448 418 Y N -0.349 119.759 120.300 -0.321 0.000 2.681 418 Y HA 0.175 4.724 4.550 -0.000 0.000 0.267 418 Y C -0.466 175.355 175.900 -0.132 0.000 1.166 418 Y CA -0.168 57.781 58.100 -0.251 0.000 1.209 418 Y CB -0.194 38.154 38.460 -0.186 0.000 1.161 418 Y HN 0.219 nan 8.280 nan 0.000 0.534 419 H N -1.427 117.684 119.070 0.068 0.000 2.921 419 H HA -0.210 4.346 4.556 -0.000 0.000 0.281 419 H C 1.792 177.152 175.328 0.053 0.000 1.165 419 H CA 0.766 56.842 56.048 0.047 0.000 1.151 419 H CB -1.343 28.446 29.762 0.046 0.000 1.311 419 H HN 0.592 nan 8.280 nan 0.000 0.361 420 G N -0.587 108.287 108.800 0.122 0.000 2.166 420 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.260 420 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.260 420 G C 1.327 176.252 174.900 0.042 0.000 0.986 420 G CA 1.006 46.151 45.100 0.075 0.000 0.683 420 G HN 1.104 nan 8.290 nan 0.000 0.527 421 V N -0.877 119.075 119.914 0.065 0.000 2.527 421 V HA -0.202 3.918 4.120 -0.000 0.000 0.255 421 V C 2.847 178.791 176.094 -0.249 0.000 1.081 421 V CA 3.038 65.321 62.300 -0.029 0.000 1.092 421 V CB -1.167 30.670 31.823 0.023 0.000 0.673 421 V HN 1.439 nan 8.190 nan 0.000 0.470 422 S N 0.784 116.242 115.700 -0.404 0.000 2.447 422 S HA 0.002 4.472 4.470 -0.000 0.000 0.233 422 S C 1.834 176.329 174.600 -0.174 0.000 1.006 422 S CA 1.596 59.423 58.200 -0.621 0.000 0.957 422 S CB -0.779 62.072 63.200 -0.582 0.000 0.773 422 S HN 0.642 nan 8.310 nan 0.000 0.507 423 L N 0.673 121.851 121.223 -0.075 0.000 2.395 423 L HA 0.237 4.577 4.340 -0.000 0.000 0.218 423 L C 1.148 178.028 176.870 0.016 0.000 1.130 423 L CA 0.061 54.897 54.840 -0.007 0.000 0.826 423 L CB -0.595 41.468 42.059 0.006 0.000 0.941 423 L HN 0.287 nan 8.230 nan 0.000 0.451 424 L N 0.536 121.773 121.223 0.024 0.000 2.503 424 L HA -0.114 4.226 4.340 -0.000 0.000 0.287 424 L C 0.246 177.156 176.870 0.067 0.000 1.252 424 L CA 0.357 55.233 54.840 0.060 0.000 0.835 424 L CB 0.109 42.228 42.059 0.101 0.000 1.099 424 L HN 0.180 nan 8.230 nan 0.000 0.516 425 N N 2.146 120.871 118.700 0.041 0.000 2.422 425 N HA 0.282 5.022 4.740 -0.000 0.000 0.266 425 N C -2.365 173.122 175.510 -0.037 0.000 1.007 425 N CA -1.061 51.985 53.050 -0.007 0.000 0.941 425 N CB 0.956 39.439 38.487 -0.007 0.000 1.115 425 N HN 0.318 nan 8.380 nan 0.000 0.492 426 P HA 0.159 nan 4.420 nan 0.000 0.271 426 P C -2.662 174.591 177.300 -0.078 0.000 1.218 426 P CA -1.100 61.788 63.100 -0.353 0.000 0.780 426 P CB -0.021 31.108 31.700 -0.952 0.000 0.901 427 P HA 0.094 nan 4.420 nan 0.000 0.268 427 P C 0.331 177.735 177.300 0.173 0.000 1.204 427 P CA 0.157 63.338 63.100 0.135 0.000 0.768 427 P CB 0.864 32.696 31.700 0.219 0.000 0.842 428 E N 0.352 120.622 120.200 0.118 0.000 2.150 428 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 428 E C 1.021 177.733 176.600 0.188 0.000 0.985 428 E CA 1.163 57.630 56.400 0.112 0.000 0.814 428 E CB -0.132 29.603 29.700 0.059 0.000 0.752 428 E HN 0.491 nan 8.360 nan 0.000 0.466 429 T N -1.608 113.027 114.554 0.136 0.000 2.901 429 T HA 0.429 4.779 4.350 -0.000 0.000 0.293 429 T C -0.203 174.446 174.700 -0.086 0.000 1.084 429 T CA -0.756 61.385 62.100 0.068 0.000 1.008 429 T CB 0.922 69.820 68.868 0.050 0.000 1.170 429 T HN 0.017 nan 8.240 nan 0.000 0.509 430 L N 2.230 123.313 121.223 -0.233 0.000 2.640 430 L HA 0.385 4.725 4.340 -0.000 0.000 0.230 430 L C 0.727 177.410 176.870 -0.313 0.000 1.123 430 L CA -0.021 54.568 54.840 -0.419 0.000 0.900 430 L CB -0.360 41.409 42.059 -0.483 0.000 1.146 430 L HN 0.846 nan 8.230 nan 0.000 0.484 431 N N 1.508 120.138 118.700 -0.117 0.000 2.689 431 N HA -0.206 4.534 4.740 -0.000 0.000 0.263 431 N C -0.941 174.528 175.510 -0.069 0.000 0.987 431 N CA 0.465 53.489 53.050 -0.043 0.000 0.782 431 N CB -0.852 37.663 38.487 0.046 0.000 0.903 431 N HN 0.239 nan 8.380 nan 0.000 0.547 432 L N 0.000 121.173 121.223 -0.083 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 432 L CB 0.000 42.006 42.059 -0.089 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502