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 1gy3_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 0.000 175.880 176.094 -0.357 0.000 1.182 175 V CA 0.000 62.241 62.300 -0.098 0.000 1.235 175 V CB 0.000 31.838 31.823 0.025 0.000 1.184 176 P HA 0.055 nan 4.420 nan 0.000 0.241 176 P C 0.994 178.004 177.300 -0.484 0.000 1.191 176 P CA 0.510 63.045 63.100 -0.940 0.000 0.771 176 P CB 0.310 31.735 31.700 -0.457 0.000 0.929 177 D N 0.241 120.432 120.400 -0.349 0.000 2.200 177 D HA -0.229 4.411 4.640 -0.000 0.000 0.192 177 D C 0.990 177.019 176.300 -0.452 0.000 1.008 177 D CA 1.677 55.428 54.000 -0.414 0.000 0.872 177 D CB -0.751 39.706 40.800 -0.572 0.000 0.923 177 D HN 0.372 nan 8.370 nan 0.000 0.447 178 Y N -0.833 119.457 120.300 -0.015 0.000 2.481 178 Y HA 0.118 4.668 4.550 -0.000 0.000 0.247 178 Y C 1.865 177.875 175.900 0.184 0.000 1.151 178 Y CA -0.343 57.801 58.100 0.073 0.000 1.238 178 Y CB -0.033 38.467 38.460 0.067 0.000 1.179 178 Y HN -0.048 nan 8.280 nan 0.000 0.524 179 H N 0.923 120.080 119.070 0.145 0.000 2.267 179 H HA -0.184 4.372 4.556 -0.000 0.000 0.291 179 H C 1.802 177.209 175.328 0.132 0.000 1.094 179 H CA 2.049 58.165 56.048 0.114 0.000 1.227 179 H CB -0.117 29.689 29.762 0.072 0.000 1.351 179 H HN 0.279 nan 8.280 nan 0.000 0.483 180 E N 0.320 120.666 120.200 0.243 0.000 2.150 180 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 180 E C 1.811 178.541 176.600 0.217 0.000 0.985 180 E CA 1.130 57.647 56.400 0.195 0.000 0.814 180 E CB -0.198 29.578 29.700 0.127 0.000 0.752 180 E HN 0.590 nan 8.360 nan 0.000 0.466 181 D N 0.755 121.281 120.400 0.209 0.000 2.097 181 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 181 D C 2.066 178.489 176.300 0.205 0.000 0.984 181 D CA 0.631 54.749 54.000 0.197 0.000 0.826 181 D CB -0.169 40.758 40.800 0.212 0.000 0.973 181 D HN 0.113 nan 8.370 nan 0.000 0.460 182 I N 0.066 120.761 120.570 0.207 0.000 2.179 182 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 182 I C 2.275 178.494 176.117 0.170 0.000 1.088 182 I CA 1.193 62.593 61.300 0.165 0.000 1.357 182 I CB -0.191 37.879 38.000 0.116 0.000 1.051 182 I HN 0.109 nan 8.210 nan 0.000 0.409 183 H N 0.657 119.770 119.070 0.072 0.000 2.290 183 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 183 H C 2.271 177.675 175.328 0.125 0.000 1.087 183 H CA 2.465 58.552 56.048 0.064 0.000 1.291 183 H CB -0.284 29.532 29.762 0.090 0.000 1.369 183 H HN 0.102 nan 8.280 nan 0.000 0.492 184 T N -0.349 114.326 114.554 0.201 0.000 2.833 184 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 184 T C 1.554 176.318 174.700 0.107 0.000 1.054 184 T CA 1.431 63.604 62.100 0.123 0.000 1.135 184 T CB -0.546 68.418 68.868 0.159 0.000 0.869 184 T HN 0.473 nan 8.240 nan 0.000 0.466 185 Y N 1.431 121.743 120.300 0.022 0.000 2.220 185 Y HA 0.063 4.613 4.550 -0.000 0.000 0.291 185 Y C 1.902 177.799 175.900 -0.005 0.000 1.129 185 Y CA 0.870 58.977 58.100 0.012 0.000 1.161 185 Y CB -0.438 38.030 38.460 0.014 0.000 0.997 185 Y HN 0.111 nan 8.280 nan 0.000 0.522 186 L N -0.039 121.149 121.223 -0.057 0.000 2.042 186 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 186 L C 2.607 179.459 176.870 -0.031 0.000 1.076 186 L CA 1.295 56.041 54.840 -0.156 0.000 0.749 186 L CB -0.538 41.326 42.059 -0.326 0.000 0.893 186 L HN 0.138 nan 8.230 nan 0.000 0.432 187 R N 0.307 120.798 120.500 -0.015 0.000 2.152 187 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 187 R C 1.982 178.265 176.300 -0.029 0.000 1.117 187 R CA 1.121 57.231 56.100 0.017 0.000 0.981 187 R CB -0.272 29.997 30.300 -0.053 0.000 0.870 187 R HN 0.563 nan 8.270 nan 0.000 0.451 188 E N -0.422 119.719 120.200 -0.098 0.000 2.158 188 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 188 E C 1.879 178.381 176.600 -0.164 0.000 0.982 188 E CA 0.553 56.887 56.400 -0.111 0.000 0.823 188 E CB 0.071 29.709 29.700 -0.104 0.000 0.766 188 E HN 0.086 nan 8.360 nan 0.000 0.468 189 M N 0.928 120.354 119.600 -0.289 0.000 2.319 189 M HA -0.098 4.381 4.480 -0.000 0.000 0.265 189 M C 2.107 178.349 176.300 -0.097 0.000 1.068 189 M CA 1.183 56.325 55.300 -0.264 0.000 1.118 189 M CB -0.607 31.735 32.600 -0.429 0.000 1.395 189 M HN 0.180 nan 8.290 nan 0.000 0.435 190 E N 0.101 120.283 120.200 -0.029 0.000 2.347 190 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 190 E C 1.540 178.147 176.600 0.012 0.000 1.008 190 E CA 0.985 57.406 56.400 0.035 0.000 0.852 190 E CB -0.164 29.597 29.700 0.101 0.000 0.783 190 E HN 0.280 nan 8.360 nan 0.000 0.505 191 V N 1.075 120.984 119.914 -0.008 0.000 2.878 191 V HA -0.070 4.049 4.120 -0.000 0.000 0.250 191 V C 2.082 178.170 176.094 -0.010 0.000 1.075 191 V CA 1.350 63.648 62.300 -0.005 0.000 1.096 191 V CB -0.183 31.637 31.823 -0.005 0.000 0.724 191 V HN 0.198 nan 8.190 nan 0.000 0.467 192 K N -0.480 119.906 120.400 -0.023 0.000 2.186 192 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 192 K C 1.363 177.956 176.600 -0.013 0.000 1.052 192 K CA 1.131 57.406 56.287 -0.020 0.000 0.965 192 K CB -0.112 32.371 32.500 -0.029 0.000 0.746 192 K HN 0.377 nan 8.250 nan 0.000 0.457 193 C N 2.243 121.538 119.300 -0.009 0.000 2.353 193 C HA 0.198 4.658 4.460 -0.000 0.000 0.338 193 C C 0.347 175.350 174.990 0.022 0.000 1.343 193 C CA -0.767 58.255 59.018 0.006 0.000 1.760 193 C CB -1.692 26.056 27.740 0.013 0.000 2.111 193 C HN 0.227 nan 8.230 nan 0.000 0.576 194 K N 1.708 122.117 120.400 0.015 0.000 2.221 194 K HA 0.630 4.950 4.320 -0.000 0.000 0.258 194 K C -2.885 173.725 176.600 0.016 0.000 0.944 194 K CA -0.916 55.386 56.287 0.025 0.000 0.823 194 K CB 1.083 33.596 32.500 0.021 0.000 1.113 194 K HN -0.079 nan 8.250 nan 0.000 0.431 195 P HA 0.201 nan 4.420 nan 0.000 0.278 195 P C -1.525 175.800 177.300 0.042 0.000 1.266 195 P CA -0.700 62.405 63.100 0.010 0.000 0.807 195 P CB 0.427 32.142 31.700 0.027 0.000 1.094 196 K N 0.469 120.898 120.400 0.048 0.000 2.316 196 K HA 0.211 4.531 4.320 -0.000 0.000 0.289 196 K C 0.778 177.475 176.600 0.162 0.000 1.070 196 K CA -0.630 55.706 56.287 0.082 0.000 0.928 196 K CB 0.235 32.767 32.500 0.052 0.000 1.039 196 K HN 0.005 nan 8.250 nan 0.000 0.480 197 V N 3.365 123.322 119.914 0.072 0.000 2.243 197 V HA -0.339 3.781 4.120 -0.000 0.000 0.258 197 V C 1.692 177.780 176.094 -0.009 0.000 1.073 197 V CA 2.373 64.685 62.300 0.019 0.000 1.069 197 V CB -0.795 31.003 31.823 -0.041 0.000 0.681 197 V HN 1.110 nan 8.190 nan 0.000 0.457 198 G N -1.424 107.370 108.800 -0.010 0.000 3.959 198 G HA2 0.249 4.209 3.960 -0.000 0.000 0.298 198 G HA3 0.249 4.209 3.960 -0.000 0.000 0.298 198 G C 0.624 175.497 174.900 -0.045 0.000 1.211 198 G CA 0.274 45.333 45.100 -0.069 0.000 1.001 198 G HN 0.716 nan 8.290 nan 0.000 0.561 199 Y N -1.256 119.032 120.300 -0.021 0.000 2.403 199 Y HA -0.034 4.516 4.550 -0.000 0.000 0.291 199 Y C 2.181 178.074 175.900 -0.012 0.000 1.143 199 Y CA 1.089 59.178 58.100 -0.018 0.000 1.257 199 Y CB -0.178 38.274 38.460 -0.014 0.000 0.984 199 Y HN 0.236 nan 8.280 nan 0.000 0.550 200 M N 1.444 120.708 119.600 -0.560 0.000 2.296 200 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 200 M C 2.259 178.478 176.300 -0.134 0.000 1.064 200 M CA 1.439 56.507 55.300 -0.387 0.000 1.109 200 M CB -0.511 31.811 32.600 -0.462 0.000 1.396 200 M HN 0.389 nan 8.290 nan 0.000 0.430 201 K N 0.532 120.869 120.400 -0.106 0.000 2.032 201 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 201 K C 1.139 177.727 176.600 -0.020 0.000 1.048 201 K CA 1.565 57.819 56.287 -0.055 0.000 0.927 201 K CB -0.164 32.308 32.500 -0.046 0.000 0.712 201 K HN 0.345 nan 8.250 nan 0.000 0.441 202 K N 0.967 121.373 120.400 0.009 0.000 2.546 202 K HA 0.044 4.364 4.320 -0.000 0.000 0.198 202 K C -0.113 176.508 176.600 0.035 0.000 1.028 202 K CA 0.179 56.479 56.287 0.021 0.000 1.150 202 K CB 0.336 32.850 32.500 0.023 0.000 0.876 202 K HN 0.132 nan 8.250 nan 0.000 0.508 203 Q N 2.213 122.036 119.800 0.038 0.000 2.279 203 Q HA 0.153 4.493 4.340 -0.000 0.000 0.256 203 Q C -1.529 174.487 176.000 0.026 0.000 0.937 203 Q CA -1.609 54.226 55.803 0.053 0.000 0.933 203 Q CB 1.677 30.464 28.738 0.082 0.000 1.189 203 Q HN 0.066 nan 8.270 nan 0.000 0.417 204 P HA -0.055 nan 4.420 nan 0.000 0.219 204 P C 0.318 177.628 177.300 0.016 0.000 1.154 204 P CA 0.985 64.095 63.100 0.016 0.000 0.826 204 P CB 0.645 32.354 31.700 0.014 0.000 0.795 205 D N -0.744 119.671 120.400 0.025 0.000 2.479 205 D HA 0.124 4.764 4.640 -0.000 0.000 0.216 205 D C 1.054 177.370 176.300 0.026 0.000 1.110 205 D CA -0.214 53.799 54.000 0.023 0.000 0.841 205 D CB 0.248 41.062 40.800 0.024 0.000 1.040 205 D HN 0.186 nan 8.370 nan 0.000 0.505 206 I N -1.485 119.107 120.570 0.037 0.000 3.062 206 I HA 0.714 4.884 4.170 -0.000 0.000 0.316 206 I C -0.248 175.882 176.117 0.021 0.000 1.041 206 I CA -0.595 60.729 61.300 0.041 0.000 1.069 206 I CB 1.980 40.024 38.000 0.073 0.000 1.300 206 I HN -0.090 nan 8.210 nan 0.000 0.518 207 T N -1.892 112.671 114.554 0.016 0.000 2.769 207 T HA 0.293 4.643 4.350 -0.000 0.000 0.306 207 T C 0.297 174.991 174.700 -0.010 0.000 1.400 207 T CA -0.822 61.270 62.100 -0.013 0.000 1.007 207 T CB 1.029 69.889 68.868 -0.012 0.000 1.392 207 T HN 0.624 nan 8.240 nan 0.000 0.500 208 N N 0.682 119.361 118.700 -0.035 0.000 2.132 208 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 208 N C 1.853 177.378 175.510 0.024 0.000 1.015 208 N CA 1.772 54.812 53.050 -0.017 0.000 0.864 208 N CB -0.569 37.900 38.487 -0.029 0.000 1.006 208 N HN 0.585 nan 8.380 nan 0.000 0.430 209 S N 0.166 115.877 115.700 0.018 0.000 2.371 209 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 209 S C 1.950 176.575 174.600 0.043 0.000 1.029 209 S CA 0.525 58.743 58.200 0.031 0.000 0.978 209 S CB 0.034 63.241 63.200 0.010 0.000 0.833 209 S HN 0.213 nan 8.310 nan 0.000 0.466 210 M N 0.598 120.219 119.600 0.034 0.000 2.117 210 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 210 M C 2.397 178.735 176.300 0.062 0.000 1.065 210 M CA 1.414 56.739 55.300 0.041 0.000 1.114 210 M CB -0.373 32.248 32.600 0.035 0.000 1.361 210 M HN 0.259 nan 8.290 nan 0.000 0.408 211 R N 0.630 121.172 120.500 0.070 0.000 2.083 211 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 211 R C 2.170 178.530 176.300 0.099 0.000 1.137 211 R CA 1.807 57.963 56.100 0.093 0.000 0.951 211 R CB -0.360 29.996 30.300 0.093 0.000 0.851 211 R HN 0.356 nan 8.270 nan 0.000 0.434 212 A N 0.779 123.656 122.820 0.096 0.000 1.986 212 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 212 A C 2.096 179.754 177.584 0.122 0.000 1.171 212 A CA 1.623 53.729 52.037 0.116 0.000 0.640 212 A CB -0.497 18.599 19.000 0.160 0.000 0.811 212 A HN 0.416 nan 8.150 nan 0.000 0.451 213 I N -1.332 119.304 120.570 0.110 0.000 2.406 213 I HA -0.142 4.028 4.170 -0.000 0.000 0.249 213 I C 2.326 178.535 176.117 0.153 0.000 1.122 213 I CA 0.708 62.077 61.300 0.115 0.000 1.431 213 I CB -0.270 37.774 38.000 0.072 0.000 1.087 213 I HN 0.361 nan 8.210 nan 0.000 0.424 214 L N 0.625 121.932 121.223 0.140 0.000 1.970 214 L HA -0.180 4.159 4.340 -0.000 0.000 0.212 214 L C 2.507 179.536 176.870 0.265 0.000 1.071 214 L CA 1.887 56.851 54.840 0.208 0.000 0.751 214 L CB -0.537 41.618 42.059 0.161 0.000 0.889 214 L HN -0.024 nan 8.230 nan 0.000 0.432 215 V N 0.164 120.177 119.914 0.164 0.000 2.282 215 V HA -0.399 3.721 4.120 -0.000 0.000 0.249 215 V C 2.377 178.537 176.094 0.110 0.000 1.057 215 V CA 2.223 64.590 62.300 0.111 0.000 1.032 215 V CB -0.922 30.930 31.823 0.048 0.000 0.645 215 V HN 0.692 nan 8.190 nan 0.000 0.447 216 D N -1.394 119.078 120.400 0.119 0.000 2.133 216 D HA -0.308 4.332 4.640 -0.000 0.000 0.195 216 D C 1.885 178.285 176.300 0.167 0.000 0.997 216 D CA 1.985 56.053 54.000 0.113 0.000 0.840 216 D CB -0.271 40.603 40.800 0.125 0.000 0.947 216 D HN 0.592 nan 8.370 nan 0.000 0.452 217 W N 0.828 122.153 121.300 0.041 0.000 2.358 217 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 217 W C 1.764 178.320 176.519 0.062 0.000 1.208 217 W CA 1.145 58.520 57.345 0.050 0.000 1.274 217 W CB -0.444 29.047 29.460 0.052 0.000 1.138 217 W HN 0.048 nan 8.180 nan 0.000 0.515 218 L N 0.026 121.232 121.223 -0.028 0.000 2.079 218 L HA -0.274 4.065 4.340 -0.000 0.000 0.210 218 L C 2.311 179.068 176.870 -0.187 0.000 1.081 218 L CA 1.432 56.127 54.840 -0.243 0.000 0.752 218 L CB -1.275 40.761 42.059 -0.038 0.000 0.896 218 L HN -0.115 nan 8.230 nan 0.000 0.433 219 V N -0.222 119.649 119.914 -0.073 0.000 2.287 219 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 219 V C 2.386 178.441 176.094 -0.065 0.000 1.053 219 V CA 1.909 64.186 62.300 -0.037 0.000 1.027 219 V CB -0.554 31.276 31.823 0.013 0.000 0.646 219 V HN 0.483 nan 8.190 nan 0.000 0.447 220 E N 0.016 120.155 120.200 -0.101 0.000 2.047 220 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 220 E C 2.285 178.778 176.600 -0.179 0.000 0.987 220 E CA 1.453 57.792 56.400 -0.102 0.000 0.799 220 E CB -0.292 29.377 29.700 -0.051 0.000 0.752 220 E HN 0.460 nan 8.360 nan 0.000 0.449 221 V N 1.233 120.920 119.914 -0.379 0.000 2.453 221 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 221 V C 2.331 178.381 176.094 -0.075 0.000 1.068 221 V CA 1.947 64.064 62.300 -0.305 0.000 1.070 221 V CB -0.994 30.508 31.823 -0.535 0.000 0.664 221 V HN 0.407 nan 8.190 nan 0.000 0.461 222 G N -0.720 108.036 108.800 -0.074 0.000 2.408 222 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 222 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 222 G C 1.514 176.430 174.900 0.027 0.000 1.150 222 G CA 0.529 45.635 45.100 0.010 0.000 0.776 222 G HN 0.478 nan 8.290 nan 0.000 0.542 223 E N 0.467 120.661 120.200 -0.009 0.000 2.051 223 E HA -0.056 4.294 4.350 -0.000 0.000 0.189 223 E C 2.333 178.892 176.600 -0.068 0.000 0.979 223 E CA 1.022 57.411 56.400 -0.018 0.000 0.803 223 E CB -0.365 29.325 29.700 -0.017 0.000 0.761 223 E HN 0.493 nan 8.360 nan 0.000 0.451 224 E N 0.182 120.306 120.200 -0.127 0.000 2.147 224 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 224 E C 0.921 177.269 176.600 -0.420 0.000 1.005 224 E CA 1.352 57.582 56.400 -0.284 0.000 0.810 224 E CB -0.263 29.209 29.700 -0.380 0.000 0.736 224 E HN 0.352 nan 8.360 nan 0.000 0.460 225 Y N -0.432 119.826 120.300 -0.070 0.000 2.555 225 Y HA 0.335 4.885 4.550 -0.000 0.000 0.259 225 Y C -0.200 175.681 175.900 -0.031 0.000 1.179 225 Y CA -0.316 57.743 58.100 -0.068 0.000 1.230 225 Y CB 0.413 38.795 38.460 -0.129 0.000 1.146 225 Y HN -0.178 nan 8.280 nan 0.000 0.526 226 K N 1.130 121.575 120.400 0.075 0.000 3.278 226 K HA -0.194 4.126 4.320 -0.000 0.000 0.270 226 K C -0.974 175.681 176.600 0.092 0.000 0.955 226 K CA 0.300 56.626 56.287 0.064 0.000 0.723 226 K CB -1.603 30.925 32.500 0.047 0.000 1.382 226 K HN 0.367 nan 8.250 nan 0.000 0.461 227 L N 1.086 122.369 121.223 0.099 0.000 2.357 227 L HA 0.236 4.576 4.340 -0.000 0.000 0.273 227 L C 1.146 178.073 176.870 0.095 0.000 1.080 227 L CA -1.152 53.748 54.840 0.100 0.000 0.803 227 L CB 0.934 43.055 42.059 0.102 0.000 1.174 227 L HN 0.177 nan 8.230 nan 0.000 0.443 228 Q N 1.445 121.301 119.800 0.093 0.000 2.428 228 Q HA -0.030 4.310 4.340 -0.000 0.000 0.276 228 Q C 0.654 176.727 176.000 0.122 0.000 1.059 228 Q CA 0.086 55.950 55.803 0.101 0.000 0.923 228 Q CB 0.328 29.116 28.738 0.085 0.000 1.283 228 Q HN 0.483 nan 8.270 nan 0.000 0.447 229 N N 1.675 120.465 118.700 0.151 0.000 2.149 229 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 229 N C 1.464 177.103 175.510 0.215 0.000 1.019 229 N CA 1.288 54.458 53.050 0.200 0.000 0.857 229 N CB -0.003 38.620 38.487 0.227 0.000 0.997 229 N HN 0.576 nan 8.380 nan 0.000 0.426 230 E N 0.537 120.803 120.200 0.110 0.000 2.110 230 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 230 E C 1.506 178.158 176.600 0.087 0.000 0.988 230 E CA 1.453 57.889 56.400 0.061 0.000 0.804 230 E CB -0.405 29.316 29.700 0.035 0.000 0.745 230 E HN 0.246 nan 8.360 nan 0.000 0.458 231 T N 1.157 115.764 114.554 0.088 0.000 2.759 231 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 231 T C 1.715 176.420 174.700 0.008 0.000 1.042 231 T CA 1.239 63.372 62.100 0.055 0.000 1.140 231 T CB -0.259 68.654 68.868 0.075 0.000 0.864 231 T HN 0.195 nan 8.240 nan 0.000 0.455 232 L N -0.311 120.943 121.223 0.052 0.000 2.072 232 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 232 L C 2.436 179.269 176.870 -0.060 0.000 1.079 232 L CA 1.673 56.508 54.840 -0.009 0.000 0.752 232 L CB -0.301 41.760 42.059 0.004 0.000 0.906 232 L HN 0.313 nan 8.230 nan 0.000 0.436 233 H N -0.094 118.933 119.070 -0.072 0.000 2.293 233 H HA -0.188 4.368 4.556 -0.000 0.000 0.300 233 H C 2.247 177.471 175.328 -0.175 0.000 1.082 233 H CA 2.084 58.081 56.048 -0.085 0.000 1.308 233 H CB -0.314 29.417 29.762 -0.052 0.000 1.375 233 H HN 0.221 nan 8.280 nan 0.000 0.495 234 L N -0.154 120.998 121.223 -0.118 0.000 2.042 234 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 234 L C 2.732 179.126 176.870 -0.792 0.000 1.076 234 L CA 0.993 55.563 54.840 -0.450 0.000 0.749 234 L CB -0.607 41.144 42.059 -0.512 0.000 0.893 234 L HN 0.363 nan 8.230 nan 0.000 0.432 235 A N -0.278 122.229 122.820 -0.522 0.000 1.883 235 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 235 A C 2.348 179.796 177.584 -0.226 0.000 1.186 235 A CA 2.081 53.873 52.037 -0.408 0.000 0.624 235 A CB -0.906 17.978 19.000 -0.193 0.000 0.822 235 A HN 0.197 nan 8.150 nan 0.000 0.444 236 V N 1.347 121.172 119.914 -0.149 0.000 2.295 236 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 236 V C 2.570 178.659 176.094 -0.008 0.000 1.049 236 V CA 2.137 64.404 62.300 -0.054 0.000 1.024 236 V CB -1.017 30.763 31.823 -0.072 0.000 0.648 236 V HN 0.794 nan 8.190 nan 0.000 0.447 237 N N -0.140 118.540 118.700 -0.033 0.000 2.104 237 N HA -0.240 4.499 4.740 -0.000 0.000 0.190 237 N C 1.966 177.585 175.510 0.181 0.000 1.024 237 N CA 1.953 55.041 53.050 0.063 0.000 0.853 237 N CB -0.231 38.295 38.487 0.065 0.000 1.008 237 N HN 0.489 nan 8.380 nan 0.000 0.424 238 Y N 1.406 121.687 120.300 -0.032 0.000 2.165 238 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 238 Y C 2.564 178.466 175.900 0.004 0.000 1.155 238 Y CA 0.298 58.375 58.100 -0.038 0.000 1.164 238 Y CB -0.895 37.513 38.460 -0.087 0.000 0.978 238 Y HN 0.072 nan 8.280 nan 0.000 0.513 239 I N -0.067 120.594 120.570 0.151 0.000 2.163 239 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 239 I C 2.113 178.298 176.117 0.114 0.000 1.081 239 I CA 1.544 62.914 61.300 0.117 0.000 1.353 239 I CB -0.434 37.617 38.000 0.085 0.000 1.054 239 I HN 0.085 nan 8.210 nan 0.000 0.407 240 D N 0.778 121.232 120.400 0.090 0.000 2.133 240 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 240 D C 2.314 178.533 176.300 -0.135 0.000 0.997 240 D CA 1.464 55.479 54.000 0.025 0.000 0.840 240 D CB -0.270 40.594 40.800 0.107 0.000 0.947 240 D HN 0.271 nan 8.370 nan 0.000 0.452 241 R N -0.829 119.660 120.500 -0.018 0.000 2.115 241 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 241 R C 2.125 178.379 176.300 -0.076 0.000 1.100 241 R CA 0.438 56.503 56.100 -0.057 0.000 0.980 241 R CB -0.246 30.057 30.300 0.005 0.000 0.875 241 R HN 0.168 nan 8.270 nan 0.000 0.445 242 F N 0.283 120.145 119.950 -0.148 0.000 2.293 242 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 242 F C 1.268 176.964 175.800 -0.173 0.000 1.089 242 F CA 0.946 58.867 58.000 -0.133 0.000 1.377 242 F CB 0.282 39.233 39.000 -0.081 0.000 1.051 242 F HN -0.107 nan 8.300 nan 0.000 0.511 243 L N -0.810 120.355 121.223 -0.097 0.000 2.591 243 L HA 0.026 4.366 4.340 -0.000 0.000 0.228 243 L C 1.992 178.502 176.870 -0.600 0.000 1.133 243 L CA 0.202 54.898 54.840 -0.240 0.000 0.880 243 L CB -0.527 41.502 42.059 -0.050 0.000 1.033 243 L HN 0.002 nan 8.230 nan 0.000 0.450 244 S N -0.440 114.876 115.700 -0.640 0.000 2.461 244 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 244 S C 1.828 176.274 174.600 -0.257 0.000 1.005 244 S CA 1.250 59.152 58.200 -0.497 0.000 0.942 244 S CB 0.115 63.105 63.200 -0.350 0.000 0.776 244 S HN 0.600 nan 8.310 nan 0.000 0.514 245 S N -0.645 114.878 115.700 -0.295 0.000 2.733 245 S HA 0.416 4.886 4.470 -0.000 0.000 0.247 245 S C 0.102 174.532 174.600 -0.283 0.000 1.043 245 S CA -0.509 57.548 58.200 -0.239 0.000 1.066 245 S CB 0.245 63.318 63.200 -0.211 0.000 1.045 245 S HN 0.080 nan 8.310 nan 0.000 0.586 246 M N 2.316 121.689 119.600 -0.379 0.000 2.253 246 M HA 0.503 4.983 4.480 -0.000 0.000 0.314 246 M C -1.056 175.148 176.300 -0.160 0.000 1.019 246 M CA -0.231 54.852 55.300 -0.362 0.000 0.932 246 M CB 1.527 33.660 32.600 -0.778 0.000 1.606 246 M HN 0.001 nan 8.290 nan 0.000 0.430 247 S N 2.494 118.149 115.700 -0.075 0.000 2.422 247 S HA 0.641 5.111 4.470 -0.000 0.000 0.298 247 S C -0.074 174.544 174.600 0.029 0.000 1.118 247 S CA -0.681 57.519 58.200 -0.001 0.000 1.083 247 S CB 0.990 64.189 63.200 -0.000 0.000 0.971 247 S HN 0.476 nan 8.310 nan 0.000 0.478 248 V N 4.929 124.886 119.914 0.071 0.000 2.495 248 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 248 V C 0.132 176.271 176.094 0.074 0.000 1.031 248 V CA -0.845 61.511 62.300 0.092 0.000 0.871 248 V CB 1.531 33.443 31.823 0.149 0.000 0.988 248 V HN 0.776 nan 8.190 nan 0.000 0.432 249 L N 4.601 125.859 121.223 0.059 0.000 2.473 249 L HA 0.260 4.599 4.340 -0.000 0.000 0.268 249 L C 2.099 179.002 176.870 0.054 0.000 1.215 249 L CA -0.075 54.794 54.840 0.049 0.000 0.823 249 L CB 0.364 42.447 42.059 0.040 0.000 1.099 249 L HN 0.822 nan 8.230 nan 0.000 0.483 250 R N 1.219 121.745 120.500 0.044 0.000 2.170 250 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 250 R C 1.510 177.837 176.300 0.045 0.000 1.145 250 R CA 1.604 57.728 56.100 0.040 0.000 0.984 250 R CB -0.715 29.600 30.300 0.025 0.000 0.869 250 R HN 0.836 nan 8.270 nan 0.000 0.455 251 G N 0.625 109.455 108.800 0.051 0.000 2.572 251 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 251 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 251 G C 1.194 176.182 174.900 0.146 0.000 1.133 251 G CA 0.022 45.163 45.100 0.068 0.000 0.791 251 G HN 0.134 nan 8.290 nan 0.000 0.538 252 K N -0.156 120.313 120.400 0.116 0.000 2.358 252 K HA 0.255 4.575 4.320 -0.000 0.000 0.197 252 K C 1.961 178.591 176.600 0.051 0.000 1.025 252 K CA -0.402 55.940 56.287 0.092 0.000 1.104 252 K CB 0.213 32.736 32.500 0.038 0.000 0.855 252 K HN 0.274 nan 8.250 nan 0.000 0.531 253 L N 2.084 123.352 121.223 0.075 0.000 1.997 253 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 253 L C 2.361 179.259 176.870 0.046 0.000 1.074 253 L CA 2.017 56.895 54.840 0.063 0.000 0.763 253 L CB -0.439 41.659 42.059 0.065 0.000 0.890 253 L HN 0.253 nan 8.230 nan 0.000 0.434 254 Q N -1.330 118.516 119.800 0.076 0.000 2.119 254 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 254 Q C 2.249 178.284 176.000 0.057 0.000 0.972 254 Q CA 1.720 57.565 55.803 0.071 0.000 0.847 254 Q CB -0.238 28.504 28.738 0.006 0.000 0.903 254 Q HN 0.521 nan 8.270 nan 0.000 0.433 255 L N 0.019 121.142 121.223 -0.166 0.000 2.127 255 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 255 L C 1.980 178.647 176.870 -0.338 0.000 1.089 255 L CA 1.353 55.767 54.840 -0.711 0.000 0.757 255 L CB -0.456 40.887 42.059 -1.193 0.000 0.899 255 L HN 0.043 nan 8.230 nan 0.000 0.434 256 V N 0.001 119.780 119.914 -0.226 0.000 2.270 256 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 256 V C 2.644 178.631 176.094 -0.179 0.000 1.043 256 V CA 1.754 63.885 62.300 -0.282 0.000 1.014 256 V CB -1.518 30.154 31.823 -0.252 0.000 0.645 256 V HN 0.606 nan 8.190 nan 0.000 0.447 257 G N 0.143 108.924 108.800 -0.032 0.000 2.513 257 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 257 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 257 G C 1.666 176.617 174.900 0.085 0.000 1.160 257 G CA 1.913 47.064 45.100 0.084 0.000 0.767 257 G HN 0.507 nan 8.290 nan 0.000 0.571 258 T N 1.559 116.187 114.554 0.124 0.000 2.788 258 T HA 0.028 4.378 4.350 -0.000 0.000 0.268 258 T C 2.691 177.287 174.700 -0.173 0.000 1.044 258 T CA 1.575 63.717 62.100 0.069 0.000 1.139 258 T CB -0.340 68.649 68.868 0.202 0.000 0.867 258 T HN 0.415 nan 8.240 nan 0.000 0.454 259 A N 1.153 123.856 122.820 -0.195 0.000 2.014 259 A HA 0.415 4.735 4.320 -0.000 0.000 0.218 259 A C 2.579 180.031 177.584 -0.219 0.000 1.163 259 A CA 1.331 53.223 52.037 -0.241 0.000 0.652 259 A CB -0.877 17.977 19.000 -0.243 0.000 0.808 259 A HN 0.510 nan 8.150 nan 0.000 0.449 260 A N -0.513 122.207 122.820 -0.167 0.000 1.841 260 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 260 A C 2.145 179.666 177.584 -0.106 0.000 1.195 260 A CA 2.068 54.069 52.037 -0.061 0.000 0.611 260 A CB -0.601 18.375 19.000 -0.040 0.000 0.835 260 A HN 0.488 nan 8.150 nan 0.000 0.443 261 M N -0.586 118.923 119.600 -0.151 0.000 2.106 261 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 261 M C 1.878 178.004 176.300 -0.290 0.000 1.068 261 M CA 1.801 57.010 55.300 -0.151 0.000 1.100 261 M CB -0.614 31.961 32.600 -0.042 0.000 1.351 261 M HN 0.429 nan 8.290 nan 0.000 0.404 262 L N -0.105 120.744 121.223 -0.623 0.000 1.989 262 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 262 L C 2.077 178.816 176.870 -0.218 0.000 1.071 262 L CA 2.030 56.449 54.840 -0.702 0.000 0.749 262 L CB -1.066 40.580 42.059 -0.689 0.000 0.890 262 L HN 0.445 nan 8.230 nan 0.000 0.431 263 L N -0.418 120.733 121.223 -0.120 0.000 2.042 263 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 263 L C 2.634 179.599 176.870 0.158 0.000 1.076 263 L CA 1.348 56.211 54.840 0.037 0.000 0.749 263 L CB -0.880 41.228 42.059 0.082 0.000 0.893 263 L HN 0.456 nan 8.230 nan 0.000 0.432 264 A N -1.386 121.491 122.820 0.095 0.000 2.014 264 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 264 A C 2.481 180.148 177.584 0.139 0.000 1.163 264 A CA 1.740 53.813 52.037 0.060 0.000 0.652 264 A CB -0.346 18.552 19.000 -0.170 0.000 0.808 264 A HN 0.349 nan 8.150 nan 0.000 0.449 265 S N -0.209 115.549 115.700 0.098 0.000 2.357 265 S HA -0.094 4.376 4.470 -0.000 0.000 0.221 265 S C 1.881 176.561 174.600 0.134 0.000 1.031 265 S CA 1.434 59.715 58.200 0.134 0.000 0.982 265 S CB -0.197 63.122 63.200 0.199 0.000 0.853 265 S HN 0.637 nan 8.310 nan 0.000 0.458 266 K N 0.177 120.649 120.400 0.119 0.000 2.280 266 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 266 K C 1.680 178.358 176.600 0.131 0.000 1.047 266 K CA 1.044 57.391 56.287 0.101 0.000 0.942 266 K CB -0.195 32.353 32.500 0.081 0.000 0.739 266 K HN 0.371 nan 8.250 nan 0.000 0.457 267 F N 1.524 121.501 119.950 0.044 0.000 2.118 267 F HA -0.114 4.413 4.527 -0.000 0.000 0.293 267 F C 2.191 178.010 175.800 0.031 0.000 1.102 267 F CA 1.417 59.449 58.000 0.053 0.000 1.247 267 F CB 0.233 39.294 39.000 0.103 0.000 1.017 267 F HN -0.110 nan 8.300 nan 0.000 0.475 268 E N 0.015 120.347 120.200 0.220 0.000 2.473 268 E HA 0.074 4.424 4.350 -0.000 0.000 0.204 268 E C 0.072 176.681 176.600 0.015 0.000 0.994 268 E CA 0.060 56.525 56.400 0.109 0.000 0.945 268 E CB -0.057 29.819 29.700 0.293 0.000 0.990 268 E HN 0.172 nan 8.360 nan 0.000 0.493 269 E N 0.385 120.597 120.200 0.020 0.000 2.283 269 E HA 0.169 4.519 4.350 -0.000 0.000 0.271 269 E C 1.269 177.810 176.600 -0.099 0.000 1.031 269 E CA -0.325 56.070 56.400 -0.009 0.000 0.868 269 E CB 1.121 30.848 29.700 0.045 0.000 1.094 269 E HN 0.128 nan 8.360 nan 0.000 0.401 270 I N 0.545 120.995 120.570 -0.200 0.000 2.141 270 I HA -0.195 3.975 4.170 -0.000 0.000 0.236 270 I C 0.371 176.224 176.117 -0.441 0.000 1.071 270 I CA 1.149 62.192 61.300 -0.429 0.000 1.345 270 I CB -0.184 37.370 38.000 -0.743 0.000 1.066 270 I HN 0.382 nan 8.210 nan 0.000 0.406 271 Y N 3.277 123.590 120.300 0.022 0.000 2.804 271 Y HA 0.358 4.908 4.550 -0.000 0.000 0.330 271 Y C -2.116 173.804 175.900 0.033 0.000 1.092 271 Y CA -3.406 54.709 58.100 0.025 0.000 1.315 271 Y CB -0.707 37.766 38.460 0.021 0.000 1.188 271 Y HN 0.101 nan 8.280 nan 0.000 0.512 272 P HA 0.214 nan 4.420 nan 0.000 0.275 272 P C -2.574 174.796 177.300 0.116 0.000 1.227 272 P CA -1.416 61.762 63.100 0.130 0.000 0.781 272 P CB 1.142 32.915 31.700 0.122 0.000 0.906 273 P HA 0.094 nan 4.420 nan 0.000 0.271 273 P C -0.110 177.217 177.300 0.045 0.000 1.233 273 P CA -0.034 62.988 63.100 -0.129 0.000 0.789 273 P CB 0.376 31.643 31.700 -0.721 0.000 0.951 274 E N -0.345 119.859 120.200 0.007 0.000 2.283 274 E HA 0.229 4.579 4.350 -0.000 0.000 0.267 274 E C 0.492 177.201 176.600 0.182 0.000 1.045 274 E CA -0.965 55.495 56.400 0.100 0.000 0.884 274 E CB 0.507 30.244 29.700 0.063 0.000 1.106 274 E HN -0.030 nan 8.360 nan 0.000 0.408 275 V N 1.529 121.560 119.914 0.196 0.000 2.255 275 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 275 V C 2.391 178.618 176.094 0.221 0.000 1.051 275 V CA 2.582 65.026 62.300 0.240 0.000 1.018 275 V CB -1.153 30.747 31.823 0.129 0.000 0.641 275 V HN 0.925 nan 8.190 nan 0.000 0.445 276 A N -0.203 122.705 122.820 0.146 0.000 2.054 276 A HA -0.312 4.008 4.320 -0.000 0.000 0.223 276 A C 2.130 179.818 177.584 0.172 0.000 1.169 276 A CA 2.252 54.375 52.037 0.142 0.000 0.655 276 A CB -0.509 18.550 19.000 0.098 0.000 0.812 276 A HN 0.733 nan 8.150 nan 0.000 0.462 277 E N -1.759 118.507 120.200 0.109 0.000 2.158 277 E HA -0.076 4.273 4.350 -0.000 0.000 0.191 277 E C 1.538 178.195 176.600 0.094 0.000 0.982 277 E CA 0.788 57.239 56.400 0.086 0.000 0.823 277 E CB -0.229 29.365 29.700 -0.176 0.000 0.766 277 E HN 0.711 nan 8.360 nan 0.000 0.468 278 F N 0.833 120.815 119.950 0.054 0.000 2.259 278 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 278 F C 2.255 178.151 175.800 0.160 0.000 1.088 278 F CA 0.635 58.671 58.000 0.060 0.000 1.358 278 F CB -0.126 38.880 39.000 0.011 0.000 1.040 278 F HN -0.162 nan 8.300 nan 0.000 0.505 279 V N -0.982 119.134 119.914 0.337 0.000 2.379 279 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 279 V C 2.060 178.307 176.094 0.254 0.000 1.044 279 V CA 1.715 64.182 62.300 0.278 0.000 1.036 279 V CB -0.983 30.976 31.823 0.226 0.000 0.664 279 V HN 0.389 nan 8.190 nan 0.000 0.453 280 Y N 2.189 122.587 120.300 0.164 0.000 2.114 280 Y HA -0.293 4.256 4.550 -0.000 0.000 0.282 280 Y C 2.131 178.142 175.900 0.184 0.000 1.165 280 Y CA 2.285 60.472 58.100 0.145 0.000 1.148 280 Y CB -0.525 38.008 38.460 0.121 0.000 0.972 280 Y HN 0.380 nan 8.280 nan 0.000 0.504 281 I N -0.455 120.116 120.570 0.001 0.000 2.916 281 I HA -0.111 4.059 4.170 -0.000 0.000 0.267 281 I C 1.914 178.131 176.117 0.166 0.000 1.263 281 I CA 1.534 62.824 61.300 -0.016 0.000 1.471 281 I CB -0.972 37.161 38.000 0.222 0.000 1.089 281 I HN 0.350 nan 8.210 nan 0.000 0.468 282 T N -3.643 111.012 114.554 0.167 0.000 3.086 282 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 282 T C 0.729 175.404 174.700 -0.042 0.000 1.074 282 T CA 0.255 62.413 62.100 0.097 0.000 0.988 282 T CB -0.330 68.620 68.868 0.137 0.000 0.988 282 T HN 0.350 nan 8.240 nan 0.000 0.530 283 D N 1.655 122.012 120.400 -0.070 0.000 2.870 283 D HA -0.157 4.483 4.640 -0.000 0.000 0.228 283 D C -0.260 176.023 176.300 -0.028 0.000 1.147 283 D CA 1.114 55.069 54.000 -0.074 0.000 0.757 283 D CB -1.777 38.972 40.800 -0.085 0.000 1.091 283 D HN 0.500 nan 8.370 nan 0.000 0.429 284 D N -2.663 117.746 120.400 0.014 0.000 3.041 284 D HA -0.187 4.453 4.640 -0.000 0.000 0.220 284 D C 1.108 177.367 176.300 -0.067 0.000 1.157 284 D CA 1.357 55.369 54.000 0.020 0.000 0.876 284 D CB -1.530 39.291 40.800 0.034 0.000 1.107 284 D HN 0.498 nan 8.370 nan 0.000 0.422 285 T N -1.233 113.208 114.554 -0.187 0.000 2.803 285 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 285 T C 0.624 175.014 174.700 -0.516 0.000 1.052 285 T CA 1.348 63.183 62.100 -0.441 0.000 1.136 285 T CB 0.028 68.442 68.868 -0.756 0.000 0.864 285 T HN 0.299 nan 8.240 nan 0.000 0.467 286 Y N -0.038 120.271 120.300 0.015 0.000 2.638 286 Y HA 0.485 5.035 4.550 -0.000 0.000 0.339 286 Y C 0.515 176.438 175.900 0.037 0.000 1.084 286 Y CA -1.847 56.265 58.100 0.020 0.000 1.068 286 Y CB 0.996 39.468 38.460 0.020 0.000 1.294 286 Y HN -0.131 nan 8.280 nan 0.000 0.480 287 T N -2.513 112.172 114.554 0.218 0.000 2.923 287 T HA 0.330 4.680 4.350 -0.000 0.000 0.281 287 T C 0.984 175.758 174.700 0.123 0.000 0.995 287 T CA -0.995 61.187 62.100 0.136 0.000 0.985 287 T CB 1.787 70.714 68.868 0.098 0.000 1.114 287 T HN 0.663 nan 8.240 nan 0.000 0.548 288 K N 0.181 120.640 120.400 0.099 0.000 2.009 288 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 288 K C 2.177 178.814 176.600 0.062 0.000 1.049 288 K CA 1.456 57.795 56.287 0.086 0.000 0.929 288 K CB -0.177 32.369 32.500 0.076 0.000 0.714 288 K HN 0.446 nan 8.250 nan 0.000 0.440 289 K N 1.051 121.483 120.400 0.053 0.000 2.097 289 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 289 K C 2.023 178.637 176.600 0.023 0.000 1.049 289 K CA 1.579 57.889 56.287 0.038 0.000 0.933 289 K CB -0.058 32.464 32.500 0.037 0.000 0.717 289 K HN 0.261 nan 8.250 nan 0.000 0.442 290 Q N -0.491 119.325 119.800 0.027 0.000 2.045 290 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 290 Q C 2.024 177.991 176.000 -0.054 0.000 0.991 290 Q CA 1.952 57.747 55.803 -0.013 0.000 0.851 290 Q CB -0.288 28.449 28.738 -0.002 0.000 0.911 290 Q HN 0.107 nan 8.270 nan 0.000 0.418 291 V N 1.256 121.150 119.914 -0.034 0.000 2.287 291 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 291 V C 2.267 178.324 176.094 -0.062 0.000 1.053 291 V CA 1.681 63.941 62.300 -0.066 0.000 1.027 291 V CB -0.593 31.225 31.823 -0.009 0.000 0.646 291 V HN 0.350 nan 8.190 nan 0.000 0.447 292 L N -0.651 120.560 121.223 -0.020 0.000 2.042 292 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 292 L C 2.794 179.669 176.870 0.008 0.000 1.076 292 L CA 1.755 56.590 54.840 -0.007 0.000 0.749 292 L CB -0.617 41.453 42.059 0.018 0.000 0.893 292 L HN 0.263 nan 8.230 nan 0.000 0.432 293 R N -0.660 119.844 120.500 0.006 0.000 2.092 293 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 293 R C 2.226 178.523 176.300 -0.005 0.000 1.119 293 R CA 1.548 57.657 56.100 0.015 0.000 0.970 293 R CB -0.320 29.978 30.300 -0.004 0.000 0.864 293 R HN 0.256 nan 8.270 nan 0.000 0.440 294 M N 1.144 120.709 119.600 -0.057 0.000 2.254 294 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 294 M C 2.000 178.240 176.300 -0.100 0.000 1.066 294 M CA 1.607 56.848 55.300 -0.098 0.000 1.123 294 M CB -0.010 32.481 32.600 -0.182 0.000 1.388 294 M HN 0.048 nan 8.290 nan 0.000 0.425 295 E N -0.869 119.279 120.200 -0.087 0.000 2.058 295 E HA -0.328 4.022 4.350 -0.000 0.000 0.194 295 E C 2.007 178.581 176.600 -0.042 0.000 0.997 295 E CA 1.928 58.267 56.400 -0.102 0.000 0.801 295 E CB -0.461 29.183 29.700 -0.092 0.000 0.746 295 E HN 0.818 nan 8.360 nan 0.000 0.450 296 H N -0.580 118.432 119.070 -0.097 0.000 2.352 296 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 296 H C 2.274 177.563 175.328 -0.064 0.000 1.097 296 H CA 1.119 57.122 56.048 -0.075 0.000 1.311 296 H CB 0.111 29.857 29.762 -0.027 0.000 1.377 296 H HN 0.202 nan 8.280 nan 0.000 0.504 297 L N 0.450 121.722 121.223 0.082 0.000 2.083 297 L HA -0.136 4.203 4.340 -0.000 0.000 0.209 297 L C 2.222 179.172 176.870 0.134 0.000 1.083 297 L CA 1.077 55.962 54.840 0.076 0.000 0.752 297 L CB -0.531 41.577 42.059 0.082 0.000 0.899 297 L HN 0.189 nan 8.230 nan 0.000 0.433 298 V N -0.632 119.289 119.914 0.011 0.000 2.358 298 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 298 V C 2.540 178.590 176.094 -0.074 0.000 1.047 298 V CA 1.766 64.049 62.300 -0.028 0.000 1.035 298 V CB -0.540 31.138 31.823 -0.240 0.000 0.658 298 V HN 0.394 nan 8.190 nan 0.000 0.452 299 L N -0.371 120.740 121.223 -0.186 0.000 1.994 299 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 299 L C 2.637 179.405 176.870 -0.170 0.000 1.071 299 L CA 1.901 56.494 54.840 -0.412 0.000 0.745 299 L CB -0.751 40.846 42.059 -0.770 0.000 0.892 299 L HN 0.292 nan 8.230 nan 0.000 0.431 300 K N -0.117 120.305 120.400 0.037 0.000 2.000 300 K HA -0.221 4.099 4.320 -0.000 0.000 0.218 300 K C 1.956 178.585 176.600 0.048 0.000 1.053 300 K CA 1.861 58.209 56.287 0.102 0.000 0.946 300 K CB -0.742 31.816 32.500 0.097 0.000 0.723 300 K HN 0.064 nan 8.250 nan 0.000 0.446 301 V N 1.855 121.795 119.914 0.043 0.000 2.324 301 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 301 V C 2.079 178.164 176.094 -0.014 0.000 1.060 301 V CA 1.628 63.926 62.300 -0.003 0.000 1.042 301 V CB -0.450 31.367 31.823 -0.011 0.000 0.650 301 V HN 0.318 nan 8.190 nan 0.000 0.450 302 L N 0.872 122.082 121.223 -0.021 0.000 2.627 302 L HA 0.025 4.365 4.340 -0.000 0.000 0.233 302 L C 1.356 178.199 176.870 -0.046 0.000 1.144 302 L CA 0.747 55.541 54.840 -0.077 0.000 0.892 302 L CB -1.104 40.837 42.059 -0.197 0.000 1.039 302 L HN 0.714 nan 8.230 nan 0.000 0.442 303 T N -3.543 111.023 114.554 0.020 0.000 3.622 303 T HA -0.332 4.018 4.350 -0.000 0.000 0.380 303 T C 0.495 175.331 174.700 0.226 0.000 0.764 303 T CA 0.649 62.823 62.100 0.123 0.000 1.908 303 T CB -2.631 66.284 68.868 0.077 0.000 1.771 303 T HN 0.395 nan 8.240 nan 0.000 0.706 304 F N -0.739 119.176 119.950 -0.058 0.000 3.059 304 F HA -0.201 4.325 4.527 -0.000 0.000 0.290 304 F C 0.654 176.410 175.800 -0.075 0.000 0.786 304 F CA 1.455 59.414 58.000 -0.067 0.000 1.060 304 F CB -1.253 37.727 39.000 -0.033 0.000 1.327 304 F HN 0.553 nan 8.300 nan 0.000 0.409 305 D N 2.009 122.433 120.400 0.040 0.000 2.441 305 D HA 0.314 4.954 4.640 -0.000 0.000 0.221 305 D C 1.086 177.307 176.300 -0.132 0.000 1.156 305 D CA -0.105 53.894 54.000 -0.002 0.000 0.896 305 D CB 0.739 41.540 40.800 0.002 0.000 1.028 305 D HN 0.323 nan 8.370 nan 0.000 0.509 306 L N 0.530 121.666 121.223 -0.146 0.000 2.642 306 L HA 0.185 4.525 4.340 -0.000 0.000 0.233 306 L C 1.600 178.281 176.870 -0.316 0.000 1.077 306 L CA -0.017 54.622 54.840 -0.336 0.000 0.879 306 L CB 0.173 41.971 42.059 -0.435 0.000 1.151 306 L HN 0.197 nan 8.230 nan 0.000 0.495 307 A N 1.806 124.547 122.820 -0.131 0.000 3.004 307 A HA 0.462 4.782 4.320 -0.000 0.000 0.254 307 A C 0.906 178.491 177.584 0.001 0.000 1.857 307 A CA 0.119 52.149 52.037 -0.011 0.000 1.460 307 A CB -1.026 18.106 19.000 0.220 0.000 0.963 307 A HN 0.273 nan 8.150 nan 0.000 0.624 308 A N 1.511 124.314 122.820 -0.028 0.000 2.340 308 A HA 0.636 4.956 4.320 -0.000 0.000 0.268 308 A C -2.557 175.033 177.584 0.011 0.000 1.100 308 A CA -1.484 50.562 52.037 0.015 0.000 0.803 308 A CB 0.072 19.108 19.000 0.060 0.000 1.043 308 A HN 0.401 nan 8.150 nan 0.000 0.488 309 P HA 0.359 nan 4.420 nan 0.000 0.280 309 P C -0.231 177.109 177.300 0.068 0.000 1.244 309 P CA 0.001 63.106 63.100 0.010 0.000 0.784 309 P CB 1.257 33.006 31.700 0.083 0.000 0.913 310 T N -1.495 113.072 114.554 0.022 0.000 2.932 310 T HA 0.273 4.623 4.350 -0.000 0.000 0.289 310 T C 1.122 175.854 174.700 0.053 0.000 1.039 310 T CA -0.728 61.396 62.100 0.040 0.000 1.024 310 T CB 0.663 69.494 68.868 -0.062 0.000 1.090 310 T HN -0.031 nan 8.240 nan 0.000 0.496 311 V N 2.039 121.999 119.914 0.076 0.000 2.277 311 V HA -0.271 3.848 4.120 -0.000 0.000 0.253 311 V C 2.814 178.837 176.094 -0.119 0.000 1.067 311 V CA 2.715 65.042 62.300 0.045 0.000 1.047 311 V CB -1.294 30.595 31.823 0.110 0.000 0.649 311 V HN 0.998 nan 8.190 nan 0.000 0.447 312 N N -0.237 118.220 118.700 -0.404 0.000 2.037 312 N HA -0.250 4.490 4.740 -0.000 0.000 0.196 312 N C 1.904 177.237 175.510 -0.296 0.000 1.034 312 N CA 2.115 54.928 53.050 -0.395 0.000 0.861 312 N CB -0.300 37.864 38.487 -0.537 0.000 1.039 312 N HN 0.579 nan 8.380 nan 0.000 0.427 313 Q N -1.558 118.079 119.800 -0.271 0.000 2.197 313 Q HA -0.157 4.183 4.340 -0.000 0.000 0.207 313 Q C 1.604 177.321 176.000 -0.472 0.000 0.984 313 Q CA 1.397 56.997 55.803 -0.339 0.000 0.869 313 Q CB -0.167 28.350 28.738 -0.368 0.000 0.906 313 Q HN 0.452 nan 8.270 nan 0.000 0.426 314 F N -0.369 119.348 119.950 -0.389 0.000 2.270 314 F HA -0.060 4.467 4.527 -0.000 0.000 0.295 314 F C 1.896 177.066 175.800 -1.051 0.000 1.087 314 F CA 0.590 58.202 58.000 -0.648 0.000 1.365 314 F CB -0.090 38.573 39.000 -0.561 0.000 1.056 314 F HN -0.003 nan 8.300 nan 0.000 0.506 315 L N -0.792 120.055 121.223 -0.627 0.000 2.017 315 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 315 L C 2.479 178.604 176.870 -1.241 0.000 1.073 315 L CA 1.614 55.928 54.840 -0.877 0.000 0.745 315 L CB -1.037 40.645 42.059 -0.629 0.000 0.894 315 L HN 0.106 nan 8.230 nan 0.000 0.432 316 T N -0.756 113.331 114.554 -0.779 0.000 2.699 316 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 316 T C 1.879 176.387 174.700 -0.320 0.000 1.036 316 T CA 1.634 63.466 62.100 -0.447 0.000 1.147 316 T CB -0.108 68.638 68.868 -0.204 0.000 0.862 316 T HN 0.414 nan 8.240 nan 0.000 0.446 317 Q N -0.560 119.024 119.800 -0.360 0.000 2.016 317 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 317 Q C 2.227 178.153 176.000 -0.122 0.000 0.978 317 Q CA 1.485 57.153 55.803 -0.225 0.000 0.833 317 Q CB -0.349 28.265 28.738 -0.207 0.000 0.895 317 Q HN 0.550 nan 8.270 nan 0.000 0.427 318 Y N -0.119 119.989 120.300 -0.320 0.000 2.193 318 Y HA -0.220 4.330 4.550 -0.000 0.000 0.285 318 Y C 2.053 177.739 175.900 -0.356 0.000 1.166 318 Y CA 0.455 58.289 58.100 -0.444 0.000 1.181 318 Y CB -0.843 37.268 38.460 -0.582 0.000 0.976 318 Y HN 0.112 nan 8.280 nan 0.000 0.520 319 F N -0.461 119.393 119.950 -0.160 0.000 2.307 319 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 319 F C 2.179 178.012 175.800 0.054 0.000 1.076 319 F CA 0.404 58.363 58.000 -0.068 0.000 1.383 319 F CB -1.306 37.714 39.000 0.034 0.000 1.055 319 F HN 0.082 nan 8.300 nan 0.000 0.526 320 L N -1.015 120.366 121.223 0.263 0.000 2.131 320 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 320 L C 1.697 178.703 176.870 0.227 0.000 1.092 320 L CA 1.300 56.282 54.840 0.238 0.000 0.759 320 L CB -0.771 41.427 42.059 0.232 0.000 0.903 320 L HN 0.270 nan 8.230 nan 0.000 0.435 321 H N -0.559 118.547 119.070 0.060 0.000 2.592 321 H HA 0.108 4.664 4.556 -0.000 0.000 0.291 321 H C 0.479 175.885 175.328 0.129 0.000 1.052 321 H CA -0.199 55.876 56.048 0.045 0.000 1.175 321 H CB 0.349 30.082 29.762 -0.049 0.000 1.378 321 H HN 0.385 nan 8.280 nan 0.000 0.576 322 Q N 1.744 121.709 119.800 0.275 0.000 2.256 322 Q HA 0.135 4.475 4.340 -0.000 0.000 0.254 322 Q C -0.739 175.352 176.000 0.153 0.000 0.916 322 Q CA -0.645 55.333 55.803 0.291 0.000 0.932 322 Q CB 1.133 30.082 28.738 0.352 0.000 1.207 322 Q HN 0.217 nan 8.270 nan 0.000 0.426 323 Q N 5.070 124.941 119.800 0.119 0.000 2.397 323 Q HA 0.434 4.774 4.340 -0.000 0.000 0.260 323 Q C -2.525 173.505 176.000 0.049 0.000 1.002 323 Q CA -1.370 54.472 55.803 0.065 0.000 0.716 323 Q CB 1.269 30.034 28.738 0.046 0.000 1.258 323 Q HN 0.493 nan 8.270 nan 0.000 0.477 324 P HA 0.625 nan 4.420 nan 0.000 0.286 324 P C -0.935 176.393 177.300 0.047 0.000 1.292 324 P CA -0.771 62.353 63.100 0.040 0.000 0.842 324 P CB 0.873 32.587 31.700 0.024 0.000 1.207 325 A N 1.534 124.383 122.820 0.048 0.000 2.587 325 A HA 0.101 4.421 4.320 -0.000 0.000 0.233 325 A C 0.462 178.052 177.584 0.009 0.000 1.049 325 A CA 0.351 52.412 52.037 0.041 0.000 0.754 325 A CB -0.800 18.220 19.000 0.034 0.000 0.977 325 A HN 0.679 nan 8.150 nan 0.000 0.509 326 N N 1.240 119.931 118.700 -0.016 0.000 2.430 326 N HA 0.173 4.913 4.740 -0.000 0.000 0.290 326 N C 0.771 176.210 175.510 -0.119 0.000 1.063 326 N CA -0.092 52.923 53.050 -0.058 0.000 0.883 326 N CB 1.545 40.002 38.487 -0.050 0.000 1.465 326 N HN 0.744 nan 8.380 nan 0.000 0.493 327 C N 3.929 123.137 119.300 -0.153 0.000 2.432 327 C HA 0.034 4.494 4.460 -0.000 0.000 0.277 327 C C 2.152 176.900 174.990 -0.403 0.000 1.249 327 C CA 0.646 59.520 59.018 -0.240 0.000 1.725 327 C CB -0.720 26.871 27.740 -0.250 0.000 2.028 327 C HN 0.740 nan 8.230 nan 0.000 0.477 328 K N 1.109 121.239 120.400 -0.449 0.000 2.152 328 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 328 K C 2.091 178.623 176.600 -0.114 0.000 1.048 328 K CA 1.810 57.916 56.287 -0.302 0.000 0.933 328 K CB -0.278 32.111 32.500 -0.184 0.000 0.721 328 K HN 0.599 nan 8.250 nan 0.000 0.447 329 V N 1.721 121.571 119.914 -0.106 0.000 2.283 329 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 329 V C 2.086 178.166 176.094 -0.023 0.000 1.039 329 V CA 1.629 63.903 62.300 -0.042 0.000 1.016 329 V CB -0.527 31.271 31.823 -0.042 0.000 0.650 329 V HN 0.315 nan 8.190 nan 0.000 0.449 330 E N 0.814 120.883 120.200 -0.219 0.000 2.065 330 E HA -0.251 4.099 4.350 -0.000 0.000 0.201 330 E C 2.410 179.049 176.600 0.064 0.000 1.016 330 E CA 1.941 58.058 56.400 -0.473 0.000 0.818 330 E CB -0.435 28.882 29.700 -0.639 0.000 0.749 330 E HN 0.540 nan 8.360 nan 0.000 0.453 331 S N 1.198 116.980 115.700 0.137 0.000 2.359 331 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 331 S C 1.942 176.697 174.600 0.258 0.000 1.039 331 S CA 1.197 59.591 58.200 0.323 0.000 1.042 331 S CB -0.352 63.112 63.200 0.440 0.000 0.915 331 S HN 0.150 nan 8.310 nan 0.000 0.439 332 L N 1.640 122.955 121.223 0.154 0.000 2.201 332 L HA 0.079 4.419 4.340 -0.000 0.000 0.212 332 L C 2.216 179.142 176.870 0.093 0.000 1.105 332 L CA 1.613 56.510 54.840 0.095 0.000 0.775 332 L CB -1.128 40.961 42.059 0.051 0.000 0.913 332 L HN 0.243 nan 8.230 nan 0.000 0.440 333 A N -0.789 122.145 122.820 0.190 0.000 1.898 333 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 333 A C 2.239 179.937 177.584 0.189 0.000 1.181 333 A CA 1.880 54.079 52.037 0.269 0.000 0.620 333 A CB -0.432 18.926 19.000 0.597 0.000 0.819 333 A HN 0.486 nan 8.150 nan 0.000 0.442 334 M N -1.918 117.824 119.600 0.237 0.000 2.067 334 M HA -0.067 4.413 4.480 -0.000 0.000 0.260 334 M C 2.103 178.334 176.300 -0.115 0.000 1.069 334 M CA 1.909 57.307 55.300 0.162 0.000 1.117 334 M CB -0.531 32.244 32.600 0.292 0.000 1.334 334 M HN 0.525 nan 8.290 nan 0.000 0.407 335 F N 1.511 121.073 119.950 -0.647 0.000 2.063 335 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 335 F C 1.872 177.329 175.800 -0.572 0.000 1.109 335 F CA 1.790 59.065 58.000 -1.208 0.000 1.212 335 F CB -0.503 37.683 39.000 -1.358 0.000 0.973 335 F HN -0.010 nan 8.300 nan 0.000 0.480 336 L N -0.055 120.843 121.223 -0.542 0.000 1.989 336 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 336 L C 2.836 179.431 176.870 -0.458 0.000 1.071 336 L CA 1.565 56.062 54.840 -0.572 0.000 0.749 336 L CB -1.812 40.047 42.059 -0.332 0.000 0.890 336 L HN 0.383 nan 8.230 nan 0.000 0.431 337 G N -0.714 107.933 108.800 -0.255 0.000 2.432 337 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 337 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 337 G C 1.499 176.289 174.900 -0.185 0.000 1.135 337 G CA 0.807 45.819 45.100 -0.146 0.000 0.767 337 G HN 0.436 nan 8.290 nan 0.000 0.550 338 E N -0.204 119.848 120.200 -0.247 0.000 2.107 338 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 338 E C 2.502 178.881 176.600 -0.369 0.000 0.982 338 E CA 0.128 56.369 56.400 -0.265 0.000 0.809 338 E CB -0.139 29.461 29.700 -0.166 0.000 0.756 338 E HN 0.443 nan 8.360 nan 0.000 0.459 339 L N 0.890 121.796 121.223 -0.529 0.000 2.079 339 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 339 L C 2.676 179.293 176.870 -0.421 0.000 1.081 339 L CA 1.399 55.942 54.840 -0.495 0.000 0.752 339 L CB -0.624 41.082 42.059 -0.587 0.000 0.896 339 L HN 0.234 nan 8.230 nan 0.000 0.433 340 S N 0.113 115.506 115.700 -0.512 0.000 2.440 340 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 340 S C 1.849 176.274 174.600 -0.292 0.000 1.010 340 S CA 0.960 58.769 58.200 -0.652 0.000 0.972 340 S CB -0.671 62.102 63.200 -0.711 0.000 0.774 340 S HN 0.440 nan 8.310 nan 0.000 0.501 341 L N 0.444 121.520 121.223 -0.246 0.000 2.376 341 L HA 0.050 4.390 4.340 -0.000 0.000 0.219 341 L C 2.256 179.075 176.870 -0.085 0.000 1.133 341 L CA 0.470 55.214 54.840 -0.161 0.000 0.816 341 L CB -0.476 41.439 42.059 -0.240 0.000 0.933 341 L HN 0.342 nan 8.230 nan 0.000 0.449 342 I N -0.648 119.858 120.570 -0.107 0.000 2.400 342 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 342 I C 0.403 176.554 176.117 0.057 0.000 1.109 342 I CA 1.048 62.320 61.300 -0.047 0.000 1.425 342 I CB -0.440 37.469 38.000 -0.152 0.000 1.094 342 I HN 0.187 nan 8.210 nan 0.000 0.425 343 D N 2.156 122.620 120.400 0.108 0.000 2.499 343 D HA 0.331 4.971 4.640 -0.000 0.000 0.225 343 D C 1.350 177.772 176.300 0.204 0.000 1.124 343 D CA 0.039 54.156 54.000 0.195 0.000 0.938 343 D CB 1.579 42.549 40.800 0.284 0.000 1.014 343 D HN 0.039 nan 8.370 nan 0.000 0.517 344 A N 2.281 125.170 122.820 0.115 0.000 1.915 344 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 344 A C 1.175 178.778 177.584 0.033 0.000 1.198 344 A CA 1.374 53.456 52.037 0.075 0.000 0.647 344 A CB -0.066 18.937 19.000 0.006 0.000 0.825 344 A HN 0.410 nan 8.150 nan 0.000 0.456 345 D N -1.419 118.982 120.400 0.000 0.000 2.329 345 D HA 0.326 4.966 4.640 -0.000 0.000 0.232 345 D C -1.654 174.619 176.300 -0.044 0.000 1.088 345 D CA -1.968 51.997 54.000 -0.058 0.000 0.835 345 D CB 1.610 42.371 40.800 -0.065 0.000 1.078 345 D HN 0.136 nan 8.370 nan 0.000 0.495 346 P HA -0.049 nan 4.420 nan 0.000 0.221 346 P C 1.099 178.218 177.300 -0.302 0.000 1.152 346 P CA 0.323 63.244 63.100 -0.298 0.000 0.851 346 P CB 0.148 31.602 31.700 -0.411 0.000 0.833 347 Y N 0.213 120.546 120.300 0.055 0.000 2.465 347 Y HA -0.154 4.396 4.550 -0.000 0.000 0.277 347 Y C 2.194 178.108 175.900 0.024 0.000 1.190 347 Y CA 0.525 58.705 58.100 0.133 0.000 1.385 347 Y CB -1.589 36.953 38.460 0.136 0.000 0.966 347 Y HN -0.068 nan 8.280 nan 0.000 0.579 348 L N 0.125 121.381 121.223 0.055 0.000 2.622 348 L HA -0.063 4.276 4.340 -0.000 0.000 0.233 348 L C 1.681 178.494 176.870 -0.095 0.000 1.156 348 L CA 1.239 56.096 54.840 0.028 0.000 0.866 348 L CB -0.309 41.776 42.059 0.043 0.000 0.980 348 L HN 0.063 nan 8.230 nan 0.000 0.448 349 K N -1.520 118.697 120.400 -0.305 0.000 2.361 349 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 349 K C -0.423 175.848 176.600 -0.548 0.000 1.039 349 K CA 0.270 56.246 56.287 -0.517 0.000 1.001 349 K CB 0.186 32.175 32.500 -0.850 0.000 0.795 349 K HN 0.108 nan 8.250 nan 0.000 0.495 350 Y N 0.897 121.190 120.300 -0.011 0.000 2.387 350 Y HA 0.286 4.836 4.550 -0.000 0.000 0.330 350 Y C 0.519 176.406 175.900 -0.022 0.000 1.133 350 Y CA -1.244 56.839 58.100 -0.028 0.000 1.152 350 Y CB 0.691 39.150 38.460 -0.001 0.000 1.215 350 Y HN -0.202 nan 8.280 nan 0.000 0.466 351 L N 4.566 125.855 121.223 0.109 0.000 2.436 351 L HA 0.179 4.519 4.340 -0.000 0.000 0.265 351 L C -1.414 175.461 176.870 0.007 0.000 1.168 351 L CA -1.596 53.266 54.840 0.036 0.000 0.815 351 L CB 0.543 42.596 42.059 -0.009 0.000 1.109 351 L HN 0.442 nan 8.230 nan 0.000 0.462 352 P HA -0.226 nan 4.420 nan 0.000 0.215 352 P C 1.619 178.801 177.300 -0.195 0.000 1.163 352 P CA 1.768 64.862 63.100 -0.010 0.000 0.894 352 P CB 0.076 31.834 31.700 0.096 0.000 0.791 353 S N -1.513 113.837 115.700 -0.583 0.000 2.420 353 S HA -0.136 4.333 4.470 -0.000 0.000 0.237 353 S C 1.894 176.412 174.600 -0.137 0.000 1.023 353 S CA 1.624 59.302 58.200 -0.870 0.000 0.991 353 S CB -1.655 60.874 63.200 -1.119 0.000 0.792 353 S HN -0.010 nan 8.310 nan 0.000 0.488 354 V N 1.424 121.237 119.914 -0.169 0.000 2.500 354 V HA 0.116 4.236 4.120 -0.000 0.000 0.243 354 V C 2.323 178.299 176.094 -0.197 0.000 1.039 354 V CA 0.976 63.118 62.300 -0.263 0.000 1.053 354 V CB -0.612 31.015 31.823 -0.326 0.000 0.695 354 V HN 0.425 nan 8.190 nan 0.000 0.463 355 I N 0.957 121.471 120.570 -0.094 0.000 2.264 355 I HA -0.263 3.906 4.170 -0.000 0.000 0.248 355 I C 2.628 178.733 176.117 -0.021 0.000 1.111 355 I CA 1.536 62.802 61.300 -0.058 0.000 1.382 355 I CB -0.467 37.546 38.000 0.022 0.000 1.060 355 I HN 0.295 nan 8.210 nan 0.000 0.418 356 A N 0.855 123.702 122.820 0.044 0.000 1.873 356 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 356 A C 2.452 180.235 177.584 0.331 0.000 1.186 356 A CA 1.747 53.892 52.037 0.180 0.000 0.616 356 A CB -1.495 17.577 19.000 0.121 0.000 0.823 356 A HN 0.429 nan 8.150 nan 0.000 0.442 357 G N -0.123 108.835 108.800 0.263 0.000 2.672 357 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 357 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 357 G C 1.848 176.603 174.900 -0.242 0.000 1.238 357 G CA 2.297 47.227 45.100 -0.283 0.000 0.791 357 G HN 1.010 nan 8.290 nan 0.000 0.606 358 A N 1.023 123.686 122.820 -0.261 0.000 1.927 358 A HA 0.048 4.368 4.320 -0.000 0.000 0.220 358 A C 2.858 180.449 177.584 0.011 0.000 1.185 358 A CA 3.027 54.965 52.037 -0.165 0.000 0.639 358 A CB -0.976 17.906 19.000 -0.196 0.000 0.820 358 A HN 1.160 nan 8.150 nan 0.000 0.451 359 A N -1.761 121.096 122.820 0.061 0.000 1.933 359 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 359 A C 2.041 179.786 177.584 0.268 0.000 1.175 359 A CA 1.676 53.782 52.037 0.115 0.000 0.628 359 A CB -0.623 18.442 19.000 0.108 0.000 0.814 359 A HN 0.682 nan 8.150 nan 0.000 0.444 360 F N -0.163 119.924 119.950 0.228 0.000 2.206 360 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 360 F C 2.106 178.105 175.800 0.332 0.000 1.090 360 F CA 1.644 59.868 58.000 0.373 0.000 1.323 360 F CB -0.562 38.785 39.000 0.578 0.000 1.028 360 F HN 0.480 nan 8.300 nan 0.000 0.492 361 H N -0.060 119.117 119.070 0.178 0.000 2.267 361 H HA -0.175 4.380 4.556 -0.000 0.000 0.297 361 H C 2.136 177.471 175.328 0.011 0.000 1.080 361 H CA 2.440 58.510 56.048 0.037 0.000 1.278 361 H CB -0.754 28.951 29.762 -0.094 0.000 1.365 361 H HN 0.255 nan 8.280 nan 0.000 0.489 362 L N 0.418 121.611 121.223 -0.050 0.000 2.127 362 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 362 L C 2.360 179.231 176.870 0.002 0.000 1.089 362 L CA 1.931 56.744 54.840 -0.045 0.000 0.757 362 L CB -1.379 40.711 42.059 0.052 0.000 0.899 362 L HN 0.443 nan 8.230 nan 0.000 0.434 363 A N -0.773 122.045 122.820 -0.005 0.000 1.841 363 A HA -0.184 4.135 4.320 -0.000 0.000 0.214 363 A C 2.253 179.805 177.584 -0.053 0.000 1.195 363 A CA 1.766 53.805 52.037 0.003 0.000 0.611 363 A CB -1.073 17.969 19.000 0.071 0.000 0.835 363 A HN 0.407 nan 8.150 nan 0.000 0.443 364 L N -1.798 119.322 121.223 -0.171 0.000 2.042 364 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 364 L C 2.384 179.201 176.870 -0.089 0.000 1.076 364 L CA 2.220 56.938 54.840 -0.203 0.000 0.749 364 L CB -0.665 41.153 42.059 -0.402 0.000 0.893 364 L HN 0.546 nan 8.230 nan 0.000 0.432 365 Y N -0.224 119.919 120.300 -0.261 0.000 2.181 365 Y HA -0.246 4.304 4.550 -0.000 0.000 0.288 365 Y C 2.474 178.310 175.900 -0.106 0.000 1.146 365 Y CA 2.123 60.093 58.100 -0.216 0.000 1.164 365 Y CB -0.692 37.553 38.460 -0.359 0.000 0.982 365 Y HN 0.191 nan 8.280 nan 0.000 0.515 366 T N -0.720 113.823 114.554 -0.020 0.000 2.708 366 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 366 T C 2.008 176.667 174.700 -0.067 0.000 1.037 366 T CA 1.854 63.938 62.100 -0.025 0.000 1.146 366 T CB -0.624 68.321 68.868 0.128 0.000 0.865 366 T HN 0.184 nan 8.240 nan 0.000 0.435 367 V N 1.368 121.249 119.914 -0.055 0.000 2.725 367 V HA 0.003 4.123 4.120 -0.000 0.000 0.247 367 V C 2.560 178.608 176.094 -0.077 0.000 1.058 367 V CA 1.793 64.059 62.300 -0.056 0.000 1.080 367 V CB -0.365 31.429 31.823 -0.047 0.000 0.713 367 V HN 0.727 nan 8.190 nan 0.000 0.465 368 T N -4.547 109.952 114.554 -0.091 0.000 3.016 368 T HA 0.393 4.743 4.350 -0.000 0.000 0.271 368 T C 1.448 176.091 174.700 -0.094 0.000 0.968 368 T CA 1.050 63.104 62.100 -0.077 0.000 0.891 368 T CB 1.103 69.941 68.868 -0.049 0.000 1.149 368 T HN 0.871 nan 8.240 nan 0.000 0.524 369 G N 1.305 110.011 108.800 -0.156 0.000 2.176 369 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 369 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 369 G C 0.116 175.023 174.900 0.011 0.000 0.979 369 G CA 0.361 45.339 45.100 -0.205 0.000 0.641 369 G HN 0.698 nan 8.290 nan 0.000 0.530 370 Q N -0.162 119.659 119.800 0.036 0.000 2.447 370 Q HA 0.703 5.043 4.340 -0.000 0.000 0.180 370 Q C 0.344 176.454 176.000 0.183 0.000 1.135 370 Q CA 0.561 56.421 55.803 0.095 0.000 1.206 370 Q CB 0.501 29.266 28.738 0.045 0.000 1.351 370 Q HN 0.283 nan 8.270 nan 0.000 0.646 371 S N -1.728 114.080 115.700 0.179 0.000 2.565 371 S HA 0.156 4.626 4.470 -0.000 0.000 0.269 371 S C -1.913 172.908 174.600 0.368 0.000 1.153 371 S CA -0.799 57.585 58.200 0.307 0.000 0.835 371 S CB 0.656 64.056 63.200 0.332 0.000 1.122 371 S HN 0.605 nan 8.310 nan 0.000 0.462 372 W N 5.610 127.085 121.300 0.291 0.000 2.571 372 W HA -0.029 4.631 4.660 -0.000 0.000 0.351 372 W C -2.467 174.123 176.519 0.118 0.000 1.106 372 W CA -0.290 57.157 57.345 0.169 0.000 1.158 372 W CB 0.202 29.666 29.460 0.007 0.000 1.161 372 W HN 0.355 nan 8.180 nan 0.000 0.578 373 P HA -0.044 nan 4.420 nan 0.000 0.274 373 P C 0.150 177.317 177.300 -0.222 0.000 1.237 373 P CA 0.299 63.350 63.100 -0.081 0.000 0.793 373 P CB 1.070 32.763 31.700 -0.012 0.000 0.977 374 E N 1.416 121.559 120.200 -0.095 0.000 2.106 374 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 374 E C 1.971 178.507 176.600 -0.108 0.000 0.984 374 E CA 1.926 58.274 56.400 -0.087 0.000 0.806 374 E CB -0.715 28.970 29.700 -0.026 0.000 0.750 374 E HN 0.457 nan 8.360 nan 0.000 0.458 375 S N -0.107 115.558 115.700 -0.059 0.000 2.383 375 S HA -0.180 4.289 4.470 -0.000 0.000 0.229 375 S C 2.027 176.562 174.600 -0.109 0.000 1.030 375 S CA 1.283 59.500 58.200 0.028 0.000 1.002 375 S CB -0.554 62.762 63.200 0.193 0.000 0.829 375 S HN 0.376 nan 8.310 nan 0.000 0.467 376 L N 0.566 121.543 121.223 -0.410 0.000 2.109 376 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 376 L C 2.581 179.141 176.870 -0.517 0.000 1.086 376 L CA 1.067 55.441 54.840 -0.777 0.000 0.760 376 L CB -0.553 40.561 42.059 -1.575 0.000 0.910 376 L HN 0.336 nan 8.230 nan 0.000 0.437 377 I N -0.413 119.916 120.570 -0.402 0.000 2.194 377 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 377 I C 2.685 178.765 176.117 -0.061 0.000 1.093 377 I CA 1.354 62.603 61.300 -0.084 0.000 1.355 377 I CB -0.375 37.612 38.000 -0.021 0.000 1.046 377 I HN 0.269 nan 8.210 nan 0.000 0.413 378 R N 0.607 121.055 120.500 -0.087 0.000 2.093 378 R HA -0.107 4.233 4.340 -0.000 0.000 0.224 378 R C 2.256 178.510 176.300 -0.076 0.000 1.101 378 R CA 0.760 56.829 56.100 -0.052 0.000 0.979 378 R CB -0.330 29.952 30.300 -0.029 0.000 0.877 378 R HN 0.369 nan 8.270 nan 0.000 0.441 379 K N 0.890 121.204 120.400 -0.143 0.000 2.057 379 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 379 K C 1.167 177.671 176.600 -0.159 0.000 1.050 379 K CA 1.856 58.024 56.287 -0.199 0.000 0.935 379 K CB 0.180 32.465 32.500 -0.358 0.000 0.715 379 K HN 0.136 nan 8.250 nan 0.000 0.439 380 T N -2.468 111.991 114.554 -0.157 0.000 3.001 380 T HA 0.229 4.579 4.350 -0.000 0.000 0.251 380 T C 1.124 175.560 174.700 -0.440 0.000 1.040 380 T CA 0.227 62.185 62.100 -0.236 0.000 0.985 380 T CB 0.812 69.457 68.868 -0.372 0.000 1.011 380 T HN 0.399 nan 8.240 nan 0.000 0.509 381 G N 1.258 109.951 108.800 -0.178 0.000 2.162 381 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 381 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 381 G C -0.317 174.640 174.900 0.095 0.000 0.976 381 G CA -0.185 44.879 45.100 -0.060 0.000 0.655 381 G HN 0.526 nan 8.290 nan 0.000 0.533 382 Y N 1.795 122.190 120.300 0.159 0.000 2.326 382 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 382 Y C 1.171 177.199 175.900 0.214 0.000 1.023 382 Y CA -0.956 57.222 58.100 0.130 0.000 1.143 382 Y CB 1.123 39.634 38.460 0.085 0.000 1.183 382 Y HN 0.306 nan 8.280 nan 0.000 0.485 383 T N -0.300 114.396 114.554 0.237 0.000 2.943 383 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 383 T C 1.047 175.747 174.700 -0.000 0.000 1.015 383 T CA -0.844 61.361 62.100 0.175 0.000 1.042 383 T CB 1.318 70.242 68.868 0.094 0.000 1.055 383 T HN 0.459 nan 8.240 nan 0.000 0.500 384 L N 0.758 121.977 121.223 -0.006 0.000 2.151 384 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 384 L C 2.521 179.262 176.870 -0.215 0.000 1.084 384 L CA 2.099 56.802 54.840 -0.229 0.000 0.764 384 L CB -1.045 40.905 42.059 -0.182 0.000 0.891 384 L HN 0.971 nan 8.230 nan 0.000 0.435 385 E N -1.052 119.081 120.200 -0.112 0.000 2.150 385 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 385 E C 2.186 178.716 176.600 -0.116 0.000 0.985 385 E CA 1.257 57.596 56.400 -0.101 0.000 0.814 385 E CB -0.159 29.510 29.700 -0.051 0.000 0.752 385 E HN 0.665 nan 8.360 nan 0.000 0.466 386 S N 0.223 115.857 115.700 -0.110 0.000 2.383 386 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 386 S C 1.917 176.372 174.600 -0.243 0.000 1.026 386 S CA 1.052 59.173 58.200 -0.132 0.000 0.981 386 S CB -0.462 62.694 63.200 -0.072 0.000 0.818 386 S HN 0.309 nan 8.310 nan 0.000 0.472 387 L N 1.607 122.632 121.223 -0.331 0.000 2.610 387 L HA 0.134 4.474 4.340 -0.000 0.000 0.232 387 L C 2.500 179.166 176.870 -0.341 0.000 1.149 387 L CA 0.520 55.106 54.840 -0.423 0.000 0.872 387 L CB -0.442 41.274 42.059 -0.572 0.000 0.992 387 L HN 0.389 nan 8.230 nan 0.000 0.447 388 K N 1.453 121.700 120.400 -0.255 0.000 1.985 388 K HA -0.150 4.169 4.320 -0.000 0.000 0.210 388 K C -0.540 175.962 176.600 -0.164 0.000 1.047 388 K CA 1.393 57.563 56.287 -0.195 0.000 0.932 388 K CB -0.892 31.523 32.500 -0.142 0.000 0.716 388 K HN 0.091 nan 8.250 nan 0.000 0.439 389 P HA -0.201 nan 4.420 nan 0.000 0.216 389 P C 1.661 178.861 177.300 -0.165 0.000 1.154 389 P CA 1.294 64.351 63.100 -0.071 0.000 0.865 389 P CB -0.172 31.532 31.700 0.006 0.000 0.789 390 C N -1.614 117.401 119.300 -0.476 0.000 2.486 390 C HA 0.027 4.487 4.460 -0.000 0.000 0.279 390 C C 2.528 177.320 174.990 -0.331 0.000 1.302 390 C CA 0.144 58.654 59.018 -0.847 0.000 1.720 390 C CB -1.953 25.057 27.740 -1.217 0.000 2.030 390 C HN 0.081 nan 8.230 nan 0.000 0.490 391 L N 1.044 122.109 121.223 -0.263 0.000 2.081 391 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 391 L C 2.374 179.216 176.870 -0.047 0.000 1.080 391 L CA 2.102 56.856 54.840 -0.144 0.000 0.754 391 L CB -0.656 41.295 42.059 -0.180 0.000 0.893 391 L HN 0.282 nan 8.230 nan 0.000 0.433 392 M N -1.074 118.498 119.600 -0.046 0.000 2.059 392 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 392 M C 1.991 178.357 176.300 0.110 0.000 1.072 392 M CA 1.700 57.023 55.300 0.037 0.000 1.117 392 M CB -1.395 31.215 32.600 0.017 0.000 1.320 392 M HN 0.256 nan 8.290 nan 0.000 0.408 393 D N 0.317 120.757 120.400 0.067 0.000 2.144 393 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 393 D C 2.054 178.490 176.300 0.228 0.000 0.984 393 D CA 0.868 54.921 54.000 0.089 0.000 0.834 393 D CB -0.278 40.497 40.800 -0.040 0.000 0.955 393 D HN 0.180 nan 8.370 nan 0.000 0.465 394 L N 0.765 122.136 121.223 0.246 0.000 2.131 394 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 394 L C 2.136 179.175 176.870 0.281 0.000 1.092 394 L CA 1.695 56.700 54.840 0.275 0.000 0.759 394 L CB -0.672 41.467 42.059 0.133 0.000 0.903 394 L HN 0.014 nan 8.230 nan 0.000 0.435 395 H N -0.600 118.553 119.070 0.139 0.000 2.267 395 H HA -0.142 4.414 4.556 -0.000 0.000 0.297 395 H C 2.179 177.596 175.328 0.148 0.000 1.080 395 H CA 1.974 58.114 56.048 0.153 0.000 1.278 395 H CB -0.034 29.785 29.762 0.095 0.000 1.365 395 H HN 0.311 nan 8.280 nan 0.000 0.489 396 Q N -0.433 119.453 119.800 0.143 0.000 2.152 396 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 396 Q C 2.400 178.452 176.000 0.086 0.000 0.985 396 Q CA 1.822 57.646 55.803 0.035 0.000 0.863 396 Q CB -0.834 27.939 28.738 0.058 0.000 0.904 396 Q HN 0.492 nan 8.270 nan 0.000 0.422 397 T N 0.420 115.078 114.554 0.174 0.000 2.777 397 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 397 T C 1.437 176.259 174.700 0.204 0.000 1.040 397 T CA 0.992 63.206 62.100 0.189 0.000 1.141 397 T CB -0.316 68.688 68.868 0.227 0.000 0.868 397 T HN 0.273 nan 8.240 nan 0.000 0.444 398 Y N 1.447 121.782 120.300 0.059 0.000 2.352 398 Y HA 0.097 4.647 4.550 -0.000 0.000 0.292 398 Y C 1.773 177.707 175.900 0.056 0.000 1.136 398 Y CA 0.318 58.459 58.100 0.068 0.000 1.227 398 Y CB -0.695 37.840 38.460 0.125 0.000 0.991 398 Y HN 0.182 nan 8.280 nan 0.000 0.545 399 L N -0.088 121.159 121.223 0.041 0.000 2.049 399 L HA -0.141 4.199 4.340 -0.000 0.000 0.203 399 L C 2.174 179.036 176.870 -0.014 0.000 1.074 399 L CA 1.332 56.106 54.840 -0.110 0.000 0.749 399 L CB -0.360 41.586 42.059 -0.189 0.000 0.907 399 L HN -0.120 nan 8.230 nan 0.000 0.439 400 K N 0.329 120.752 120.400 0.039 0.000 2.551 400 K HA 0.080 4.400 4.320 -0.000 0.000 0.192 400 K C 1.847 178.525 176.600 0.129 0.000 1.027 400 K CA 0.554 56.882 56.287 0.069 0.000 1.059 400 K CB 0.013 32.555 32.500 0.071 0.000 0.831 400 K HN 0.245 nan 8.250 nan 0.000 0.508 401 A N 2.917 125.831 122.820 0.156 0.000 1.884 401 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 401 A C -0.519 177.174 177.584 0.181 0.000 1.197 401 A CA 1.368 53.519 52.037 0.191 0.000 0.637 401 A CB -1.460 17.702 19.000 0.270 0.000 0.827 401 A HN 0.177 nan 8.150 nan 0.000 0.450 402 P HA -0.155 nan 4.420 nan 0.000 0.223 402 P C 0.966 178.329 177.300 0.104 0.000 1.144 402 P CA 1.488 64.658 63.100 0.118 0.000 0.783 402 P CB -0.155 31.594 31.700 0.080 0.000 0.771 403 Q N -2.505 117.357 119.800 0.103 0.000 2.198 403 Q HA 0.047 4.387 4.340 -0.000 0.000 0.209 403 Q C 0.406 176.464 176.000 0.096 0.000 0.848 403 Q CA -0.292 55.559 55.803 0.079 0.000 0.974 403 Q CB -0.254 28.509 28.738 0.041 0.000 1.115 403 Q HN 0.270 nan 8.270 nan 0.000 0.494 404 H N 0.720 119.820 119.070 0.051 0.000 2.652 404 H HA 0.276 4.832 4.556 -0.000 0.000 0.349 404 H C 0.668 176.024 175.328 0.047 0.000 1.099 404 H CA 0.750 56.827 56.048 0.048 0.000 1.417 404 H CB 1.643 31.438 29.762 0.053 0.000 1.457 404 H HN 0.253 nan 8.280 nan 0.000 0.568 405 A N 4.494 127.332 122.820 0.031 0.000 2.024 405 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 405 A C 0.867 178.591 177.584 0.235 0.000 1.164 405 A CA 0.994 53.097 52.037 0.110 0.000 0.643 405 A CB -0.051 18.960 19.000 0.019 0.000 0.806 405 A HN 0.663 nan 8.150 nan 0.000 0.451 406 Q N -0.442 119.647 119.800 0.481 0.000 2.257 406 Q HA 0.466 4.806 4.340 -0.000 0.000 0.255 406 Q C 0.260 176.340 176.000 0.133 0.000 0.920 406 Q CA 0.018 55.962 55.803 0.236 0.000 0.927 406 Q CB 1.429 30.258 28.738 0.152 0.000 1.229 406 Q HN 0.373 nan 8.270 nan 0.000 0.433 407 Q N 0.499 120.364 119.800 0.110 0.000 2.140 407 Q HA 0.177 4.517 4.340 -0.000 0.000 0.227 407 Q C 0.839 176.904 176.000 0.108 0.000 0.798 407 Q CA 0.073 55.940 55.803 0.107 0.000 0.987 407 Q CB 0.880 29.685 28.738 0.111 0.000 1.161 407 Q HN 0.585 nan 8.270 nan 0.000 0.480 408 S N 1.530 117.288 115.700 0.095 0.000 2.372 408 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 408 S C 1.939 176.616 174.600 0.129 0.000 1.044 408 S CA 1.355 59.614 58.200 0.098 0.000 1.050 408 S CB -0.185 63.066 63.200 0.085 0.000 0.901 408 S HN 0.332 nan 8.310 nan 0.000 0.447 409 I N 0.800 121.449 120.570 0.132 0.000 2.286 409 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 409 I C 2.741 179.092 176.117 0.390 0.000 1.115 409 I CA 1.076 62.510 61.300 0.224 0.000 1.392 409 I CB -0.237 37.820 38.000 0.095 0.000 1.065 409 I HN 0.172 nan 8.210 nan 0.000 0.418 410 R N 0.408 121.106 120.500 0.330 0.000 2.081 410 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 410 R C 2.207 178.636 176.300 0.215 0.000 1.131 410 R CA 1.195 57.506 56.100 0.352 0.000 0.960 410 R CB -0.161 30.291 30.300 0.253 0.000 0.856 410 R HN 0.303 nan 8.270 nan 0.000 0.436 411 E N 0.626 120.927 120.200 0.168 0.000 2.106 411 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 411 E C 1.759 178.432 176.600 0.121 0.000 0.984 411 E CA 1.016 57.486 56.400 0.117 0.000 0.806 411 E CB -0.081 29.675 29.700 0.093 0.000 0.750 411 E HN 0.275 nan 8.360 nan 0.000 0.458 412 K N 0.066 120.566 120.400 0.168 0.000 2.032 412 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 412 K C 1.172 177.845 176.600 0.123 0.000 1.048 412 K CA 1.162 57.536 56.287 0.144 0.000 0.927 412 K CB -0.235 32.374 32.500 0.182 0.000 0.712 412 K HN 0.057 nan 8.250 nan 0.000 0.441 413 Y N 1.085 121.445 120.300 0.100 0.000 2.506 413 Y HA 0.094 4.644 4.550 -0.000 0.000 0.333 413 Y C 1.026 176.899 175.900 -0.045 0.000 1.177 413 Y CA 0.344 58.446 58.100 0.003 0.000 1.292 413 Y CB 0.260 38.539 38.460 -0.302 0.000 1.124 413 Y HN 0.069 nan 8.280 nan 0.000 0.507 414 K N -0.657 119.792 120.400 0.082 0.000 2.348 414 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 414 K C 0.860 177.475 176.600 0.024 0.000 1.052 414 K CA -0.102 56.209 56.287 0.040 0.000 1.004 414 K CB 0.300 32.821 32.500 0.035 0.000 0.873 414 K HN 0.184 nan 8.250 nan 0.000 0.523 415 N N 0.825 119.535 118.700 0.015 0.000 2.326 415 N HA -0.036 4.704 4.740 -0.000 0.000 0.239 415 N C 0.531 175.996 175.510 -0.075 0.000 1.301 415 N CA 0.393 53.416 53.050 -0.044 0.000 0.909 415 N CB 1.128 39.561 38.487 -0.089 0.000 1.156 415 N HN -0.091 nan 8.380 nan 0.000 0.462 416 S N 1.500 117.128 115.700 -0.120 0.000 2.428 416 S HA -0.120 4.350 4.470 -0.000 0.000 0.230 416 S C 1.680 176.105 174.600 -0.292 0.000 1.014 416 S CA 0.727 58.835 58.200 -0.152 0.000 0.957 416 S CB -0.111 63.013 63.200 -0.128 0.000 0.784 416 S HN 0.741 nan 8.310 nan 0.000 0.499 417 K N 1.197 121.382 120.400 -0.357 0.000 2.127 417 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 417 K C 0.473 176.691 176.600 -0.637 0.000 1.047 417 K CA 1.520 57.479 56.287 -0.545 0.000 0.927 417 K CB -0.266 31.805 32.500 -0.714 0.000 0.716 417 K HN 0.469 nan 8.250 nan 0.000 0.450 418 Y N -0.086 120.070 120.300 -0.240 0.000 2.658 418 Y HA 0.225 4.775 4.550 -0.000 0.000 0.276 418 Y C -0.681 175.278 175.900 0.097 0.000 1.167 418 Y CA -0.360 57.700 58.100 -0.067 0.000 1.230 418 Y CB -0.359 38.069 38.460 -0.053 0.000 1.144 418 Y HN 0.216 nan 8.280 nan 0.000 0.529 419 H N -1.717 117.397 119.070 0.075 0.000 2.839 419 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 419 H C 1.682 177.040 175.328 0.050 0.000 1.224 419 H CA 0.394 56.472 56.048 0.050 0.000 1.144 419 H CB -1.618 28.178 29.762 0.057 0.000 1.372 419 H HN 0.577 nan 8.280 nan 0.000 0.408 420 G N -0.362 108.506 108.800 0.114 0.000 2.309 420 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.286 420 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.286 420 G C 1.491 176.425 174.900 0.057 0.000 1.002 420 G CA 1.380 46.523 45.100 0.072 0.000 0.786 420 G HN 1.225 nan 8.290 nan 0.000 0.511 421 V N -1.332 118.642 119.914 0.100 0.000 2.370 421 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 421 V C 2.829 178.831 176.094 -0.153 0.000 1.068 421 V CA 2.887 65.198 62.300 0.018 0.000 1.061 421 V CB -1.321 30.540 31.823 0.063 0.000 0.656 421 V HN 1.230 nan 8.190 nan 0.000 0.455 422 S N 0.446 115.939 115.700 -0.345 0.000 2.528 422 S HA -0.026 4.444 4.470 -0.000 0.000 0.244 422 S C 1.733 176.243 174.600 -0.150 0.000 0.982 422 S CA 1.835 59.692 58.200 -0.573 0.000 0.953 422 S CB -0.809 62.000 63.200 -0.651 0.000 0.754 422 S HN 0.658 nan 8.310 nan 0.000 0.529 423 L N 0.272 121.460 121.223 -0.059 0.000 2.416 423 L HA 0.302 4.642 4.340 -0.000 0.000 0.216 423 L C 0.747 177.631 176.870 0.023 0.000 1.098 423 L CA -0.053 54.787 54.840 0.000 0.000 0.840 423 L CB -0.300 41.763 42.059 0.007 0.000 0.981 423 L HN 0.267 nan 8.230 nan 0.000 0.462 424 L N 0.930 122.177 121.223 0.039 0.000 2.529 424 L HA -0.099 4.241 4.340 -0.000 0.000 0.287 424 L C 0.209 177.107 176.870 0.046 0.000 1.241 424 L CA 0.298 55.172 54.840 0.056 0.000 0.857 424 L CB -0.186 41.928 42.059 0.092 0.000 1.113 424 L HN 0.260 nan 8.230 nan 0.000 0.504 425 N N 3.924 122.628 118.700 0.007 0.000 2.452 425 N HA 0.161 4.901 4.740 -0.000 0.000 0.266 425 N C -2.220 173.243 175.510 -0.079 0.000 1.175 425 N CA -1.117 51.908 53.050 -0.042 0.000 0.945 425 N CB 0.336 38.802 38.487 -0.036 0.000 1.063 425 N HN 0.445 nan 8.380 nan 0.000 0.472 426 P HA 0.112 nan 4.420 nan 0.000 0.271 426 P C -2.529 174.693 177.300 -0.132 0.000 1.218 426 P CA -1.015 61.834 63.100 -0.418 0.000 0.780 426 P CB 0.073 31.128 31.700 -1.075 0.000 0.901 427 P HA -0.040 nan 4.420 nan 0.000 0.265 427 P C 0.902 178.284 177.300 0.136 0.000 1.187 427 P CA 0.284 63.445 63.100 0.102 0.000 0.766 427 P CB 0.786 32.616 31.700 0.216 0.000 0.820 428 E N 2.305 122.560 120.200 0.091 0.000 2.152 428 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 428 E C 0.132 176.846 176.600 0.191 0.000 0.983 428 E CA 0.711 57.160 56.400 0.082 0.000 0.818 428 E CB 0.006 29.730 29.700 0.040 0.000 0.758 428 E HN 0.576 nan 8.360 nan 0.000 0.467 429 T N -2.909 111.783 114.554 0.230 0.000 2.843 429 T HA 0.384 4.734 4.350 -0.000 0.000 0.302 429 T C 0.593 175.394 174.700 0.168 0.000 1.232 429 T CA -0.880 61.363 62.100 0.238 0.000 1.009 429 T CB 1.175 70.129 68.868 0.143 0.000 1.254 429 T HN 0.068 nan 8.240 nan 0.000 0.504 430 L N 0.377 121.599 121.223 -0.001 0.000 2.477 430 L HA 0.303 4.643 4.340 -0.000 0.000 0.220 430 L C 1.130 177.930 176.870 -0.117 0.000 1.106 430 L CA 0.204 54.951 54.840 -0.155 0.000 0.851 430 L CB -0.791 41.099 42.059 -0.281 0.000 0.994 430 L HN 0.892 nan 8.230 nan 0.000 0.462 431 N N 0.570 119.267 118.700 -0.006 0.000 2.696 431 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 431 N C 0.243 175.731 175.510 -0.036 0.000 1.090 431 N CA -0.140 52.917 53.050 0.012 0.000 0.716 431 N CB -0.743 37.790 38.487 0.077 0.000 1.020 431 N HN 0.282 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.180 121.223 -0.071 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 432 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502