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 1jst_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.997 176.094 -0.161 0.000 1.182 175 V CA 0.000 62.305 62.300 0.009 0.000 1.235 175 V CB 0.000 31.891 31.823 0.114 0.000 1.184 176 P HA -0.086 nan 4.420 nan 0.000 0.229 176 P C 1.055 178.015 177.300 -0.568 0.000 1.160 176 P CA 1.158 63.625 63.100 -1.056 0.000 0.777 176 P CB 0.184 31.533 31.700 -0.585 0.000 0.814 177 D N -0.786 119.423 120.400 -0.318 0.000 2.332 177 D HA -0.217 4.422 4.640 -0.000 0.000 0.209 177 D C 0.722 176.697 176.300 -0.542 0.000 0.988 177 D CA 1.207 54.983 54.000 -0.374 0.000 0.912 177 D CB -0.606 39.962 40.800 -0.388 0.000 0.899 177 D HN 0.339 nan 8.370 nan 0.000 0.477 178 Y N -0.930 119.364 120.300 -0.009 0.000 2.471 178 Y HA 0.113 4.662 4.550 -0.000 0.000 0.249 178 Y C 1.745 177.757 175.900 0.187 0.000 1.116 178 Y CA -0.447 57.701 58.100 0.080 0.000 1.240 178 Y CB 0.067 38.572 38.460 0.075 0.000 1.251 178 Y HN -0.101 nan 8.280 nan 0.000 0.527 179 H N 0.840 119.996 119.070 0.144 0.000 2.325 179 H HA -0.181 4.375 4.556 -0.000 0.000 0.293 179 H C 1.667 177.092 175.328 0.161 0.000 1.106 179 H CA 2.053 58.178 56.048 0.130 0.000 1.247 179 H CB 0.000 29.815 29.762 0.088 0.000 1.359 179 H HN 0.299 nan 8.280 nan 0.000 0.488 180 E N 0.153 120.514 120.200 0.268 0.000 2.170 180 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 180 E C 1.674 178.411 176.600 0.228 0.000 0.981 180 E CA 0.757 57.299 56.400 0.237 0.000 0.830 180 E CB -0.044 29.753 29.700 0.161 0.000 0.775 180 E HN 0.590 nan 8.360 nan 0.000 0.470 181 D N 1.032 121.556 120.400 0.206 0.000 2.117 181 D HA -0.086 4.553 4.640 -0.000 0.000 0.198 181 D C 2.069 178.498 176.300 0.214 0.000 0.982 181 D CA 0.733 54.849 54.000 0.194 0.000 0.828 181 D CB -0.251 40.678 40.800 0.215 0.000 0.967 181 D HN 0.156 nan 8.370 nan 0.000 0.464 182 I N 0.095 120.802 120.570 0.227 0.000 2.202 182 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 182 I C 2.349 178.574 176.117 0.181 0.000 1.091 182 I CA 1.153 62.573 61.300 0.199 0.000 1.368 182 I CB -0.280 37.813 38.000 0.155 0.000 1.058 182 I HN 0.070 nan 8.210 nan 0.000 0.410 183 H N 0.972 120.113 119.070 0.119 0.000 2.319 183 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 183 H C 2.230 177.667 175.328 0.183 0.000 1.092 183 H CA 2.442 58.566 56.048 0.125 0.000 1.302 183 H CB -0.335 29.524 29.762 0.162 0.000 1.373 183 H HN 0.125 nan 8.280 nan 0.000 0.497 184 T N -0.111 114.499 114.554 0.094 0.000 2.788 184 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 184 T C 1.565 176.313 174.700 0.080 0.000 1.044 184 T CA 1.463 63.598 62.100 0.057 0.000 1.139 184 T CB -0.618 68.330 68.868 0.132 0.000 0.867 184 T HN 0.416 nan 8.240 nan 0.000 0.454 185 Y N 1.808 122.112 120.300 0.006 0.000 2.163 185 Y HA -0.007 4.543 4.550 -0.000 0.000 0.288 185 Y C 1.996 177.895 175.900 -0.001 0.000 1.136 185 Y CA 0.906 59.012 58.100 0.010 0.000 1.147 185 Y CB -0.606 37.864 38.460 0.017 0.000 0.987 185 Y HN 0.120 nan 8.280 nan 0.000 0.509 186 L N -0.365 120.797 121.223 -0.102 0.000 2.046 186 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 186 L C 2.629 179.505 176.870 0.009 0.000 1.077 186 L CA 1.281 56.023 54.840 -0.163 0.000 0.747 186 L CB -0.611 41.276 42.059 -0.285 0.000 0.896 186 L HN 0.128 nan 8.230 nan 0.000 0.432 187 R N 0.208 120.730 120.500 0.037 0.000 2.105 187 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 187 R C 2.046 178.338 176.300 -0.014 0.000 1.135 187 R CA 1.413 57.538 56.100 0.040 0.000 0.967 187 R CB -0.491 29.748 30.300 -0.101 0.000 0.861 187 R HN 0.540 nan 8.270 nan 0.000 0.442 188 E N -0.061 120.095 120.200 -0.072 0.000 2.046 188 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 188 E C 1.691 178.217 176.600 -0.123 0.000 0.982 188 E CA 0.828 57.179 56.400 -0.082 0.000 0.800 188 E CB 0.116 29.772 29.700 -0.074 0.000 0.756 188 E HN 0.012 nan 8.360 nan 0.000 0.449 189 M N 1.440 120.888 119.600 -0.253 0.000 2.159 189 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 189 M C 2.112 178.365 176.300 -0.078 0.000 1.063 189 M CA 1.648 56.816 55.300 -0.219 0.000 1.110 189 M CB -1.175 31.200 32.600 -0.375 0.000 1.374 189 M HN 0.300 nan 8.290 nan 0.000 0.411 190 E N -0.193 119.997 120.200 -0.016 0.000 2.267 190 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 190 E C 1.583 178.200 176.600 0.029 0.000 0.998 190 E CA 1.477 57.907 56.400 0.049 0.000 0.830 190 E CB -0.432 29.340 29.700 0.120 0.000 0.751 190 E HN 0.327 nan 8.360 nan 0.000 0.491 191 V N 0.934 120.853 119.914 0.009 0.000 2.951 191 V HA -0.073 4.047 4.120 -0.000 0.000 0.255 191 V C 1.917 178.013 176.094 0.003 0.000 1.088 191 V CA 1.468 63.774 62.300 0.010 0.000 1.109 191 V CB -0.198 31.630 31.823 0.007 0.000 0.724 191 V HN 0.224 nan 8.190 nan 0.000 0.471 192 K N -0.798 119.597 120.400 -0.009 0.000 2.361 192 K HA 0.051 4.371 4.320 -0.000 0.000 0.196 192 K C 1.461 178.060 176.600 -0.002 0.000 1.039 192 K CA 0.759 57.041 56.287 -0.009 0.000 1.001 192 K CB 0.014 32.502 32.500 -0.021 0.000 0.795 192 K HN 0.408 nan 8.250 nan 0.000 0.495 193 C N 1.478 120.782 119.300 0.007 0.000 2.855 193 C HA 0.173 4.633 4.460 -0.000 0.000 0.279 193 C C 0.728 175.739 174.990 0.035 0.000 1.270 193 C CA -0.855 58.176 59.018 0.022 0.000 1.702 193 C CB -1.103 26.657 27.740 0.034 0.000 1.949 193 C HN 0.279 nan 8.230 nan 0.000 0.618 194 K N 3.202 123.619 120.400 0.029 0.000 2.416 194 K HA 0.157 4.477 4.320 -0.000 0.000 0.283 194 K C -2.028 174.595 176.600 0.039 0.000 1.037 194 K CA -0.543 55.767 56.287 0.037 0.000 0.995 194 K CB 0.613 33.129 32.500 0.027 0.000 0.938 194 K HN 0.210 nan 8.250 nan 0.000 0.475 195 P HA 0.157 nan 4.420 nan 0.000 0.278 195 P C -1.295 176.059 177.300 0.090 0.000 1.258 195 P CA -0.611 62.534 63.100 0.074 0.000 0.811 195 P CB 0.747 32.523 31.700 0.128 0.000 1.063 196 K N 0.523 120.984 120.400 0.101 0.000 2.307 196 K HA 0.092 4.412 4.320 -0.000 0.000 0.285 196 K C 1.085 177.777 176.600 0.153 0.000 1.073 196 K CA 0.058 56.406 56.287 0.103 0.000 0.996 196 K CB -0.728 31.824 32.500 0.087 0.000 0.994 196 K HN 0.093 nan 8.250 nan 0.000 0.452 197 V N 2.356 122.308 119.914 0.062 0.000 3.099 197 V HA -0.184 3.936 4.120 -0.000 0.000 0.269 197 V C 1.415 177.486 176.094 -0.039 0.000 1.150 197 V CA 2.113 64.413 62.300 0.001 0.000 1.165 197 V CB -0.420 31.373 31.823 -0.049 0.000 0.756 197 V HN 0.926 nan 8.190 nan 0.000 0.527 198 G N -1.663 107.139 108.800 0.002 0.000 3.863 198 G HA2 0.086 4.046 3.960 -0.000 0.000 0.290 198 G HA3 0.086 4.046 3.960 -0.000 0.000 0.290 198 G C 0.802 175.710 174.900 0.012 0.000 1.018 198 G CA 0.234 45.315 45.100 -0.030 0.000 0.824 198 G HN 0.566 nan 8.290 nan 0.000 0.507 199 Y N -0.258 120.031 120.300 -0.018 0.000 2.274 199 Y HA -0.018 4.532 4.550 -0.000 0.000 0.290 199 Y C 2.170 178.068 175.900 -0.004 0.000 1.145 199 Y CA 1.247 59.341 58.100 -0.011 0.000 1.203 199 Y CB -0.223 38.235 38.460 -0.003 0.000 0.984 199 Y HN 0.182 nan 8.280 nan 0.000 0.533 200 M N 1.107 120.541 119.600 -0.276 0.000 2.175 200 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 200 M C 2.270 178.554 176.300 -0.028 0.000 1.063 200 M CA 1.429 56.634 55.300 -0.159 0.000 1.119 200 M CB -0.661 31.749 32.600 -0.316 0.000 1.377 200 M HN 0.292 nan 8.290 nan 0.000 0.415 201 K N 0.179 120.552 120.400 -0.045 0.000 2.009 201 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 201 K C 1.616 178.222 176.600 0.010 0.000 1.049 201 K CA 1.642 57.916 56.287 -0.021 0.000 0.929 201 K CB -0.113 32.370 32.500 -0.029 0.000 0.714 201 K HN 0.180 nan 8.250 nan 0.000 0.440 202 K N 0.878 121.297 120.400 0.032 0.000 2.365 202 K HA -0.071 4.249 4.320 -0.000 0.000 0.199 202 K C 0.769 177.401 176.600 0.054 0.000 1.045 202 K CA 0.338 56.648 56.287 0.038 0.000 0.962 202 K CB -0.099 32.426 32.500 0.042 0.000 0.759 202 K HN 0.174 nan 8.250 nan 0.000 0.469 203 Q N 0.516 120.367 119.800 0.086 0.000 2.323 203 Q HA 0.096 4.436 4.340 -0.000 0.000 0.257 203 Q C -1.948 174.089 176.000 0.062 0.000 1.022 203 Q CA -1.621 54.240 55.803 0.098 0.000 0.919 203 Q CB 1.106 29.956 28.738 0.188 0.000 1.220 203 Q HN -0.108 nan 8.270 nan 0.000 0.427 204 P HA -0.160 nan 4.420 nan 0.000 0.215 204 P C -0.104 177.214 177.300 0.031 0.000 1.157 204 P CA 1.464 64.582 63.100 0.031 0.000 0.874 204 P CB 0.385 32.100 31.700 0.025 0.000 0.790 205 D N -2.348 118.076 120.400 0.040 0.000 2.473 205 D HA 0.088 4.728 4.640 -0.000 0.000 0.230 205 D C 0.687 177.013 176.300 0.042 0.000 1.097 205 D CA -0.144 53.877 54.000 0.035 0.000 0.861 205 D CB 0.282 41.102 40.800 0.033 0.000 1.114 205 D HN 0.068 nan 8.370 nan 0.000 0.500 206 I N -0.475 120.131 120.570 0.060 0.000 2.793 206 I HA 0.618 4.787 4.170 -0.000 0.000 0.313 206 I C -0.159 175.996 176.117 0.063 0.000 0.998 206 I CA -0.578 60.762 61.300 0.068 0.000 1.140 206 I CB 1.859 39.916 38.000 0.095 0.000 1.327 206 I HN -0.114 nan 8.210 nan 0.000 0.491 207 T N -0.471 114.115 114.554 0.053 0.000 2.831 207 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 207 T C 0.570 175.286 174.700 0.027 0.000 1.070 207 T CA -0.814 61.304 62.100 0.029 0.000 1.010 207 T CB 1.250 70.129 68.868 0.018 0.000 1.264 207 T HN 0.607 nan 8.240 nan 0.000 0.532 208 N N 0.798 119.497 118.700 -0.002 0.000 2.084 208 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 208 N C 2.102 177.635 175.510 0.038 0.000 1.030 208 N CA 1.711 54.760 53.050 -0.000 0.000 0.849 208 N CB -0.713 37.762 38.487 -0.021 0.000 1.012 208 N HN 0.663 nan 8.380 nan 0.000 0.423 209 S N 0.603 116.324 115.700 0.035 0.000 2.383 209 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 209 S C 1.966 176.604 174.600 0.063 0.000 1.030 209 S CA 0.948 59.179 58.200 0.052 0.000 1.002 209 S CB -0.076 63.143 63.200 0.033 0.000 0.829 209 S HN 0.227 nan 8.310 nan 0.000 0.467 210 M N 0.533 120.166 119.600 0.055 0.000 2.132 210 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 210 M C 2.572 178.921 176.300 0.080 0.000 1.065 210 M CA 1.499 56.835 55.300 0.060 0.000 1.122 210 M CB -0.447 32.185 32.600 0.053 0.000 1.365 210 M HN 0.337 nan 8.290 nan 0.000 0.411 211 R N 0.832 121.386 120.500 0.090 0.000 2.091 211 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 211 R C 2.155 178.519 176.300 0.107 0.000 1.136 211 R CA 1.744 57.910 56.100 0.110 0.000 0.959 211 R CB -0.283 30.089 30.300 0.119 0.000 0.856 211 R HN 0.360 nan 8.270 nan 0.000 0.437 212 A N 1.455 124.335 122.820 0.100 0.000 1.933 212 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 212 A C 2.103 179.755 177.584 0.114 0.000 1.175 212 A CA 1.277 53.378 52.037 0.106 0.000 0.628 212 A CB -0.410 18.678 19.000 0.147 0.000 0.814 212 A HN 0.298 nan 8.150 nan 0.000 0.444 213 I N -0.593 120.046 120.570 0.114 0.000 2.226 213 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 213 I C 2.464 178.679 176.117 0.163 0.000 1.100 213 I CA 1.337 62.708 61.300 0.119 0.000 1.374 213 I CB -1.336 36.712 38.000 0.081 0.000 1.057 213 I HN 0.401 nan 8.210 nan 0.000 0.413 214 L N 0.952 122.272 121.223 0.161 0.000 2.017 214 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 214 L C 2.484 179.522 176.870 0.279 0.000 1.073 214 L CA 1.757 56.742 54.840 0.243 0.000 0.745 214 L CB -0.723 41.450 42.059 0.190 0.000 0.894 214 L HN -0.036 nan 8.230 nan 0.000 0.432 215 V N 0.183 120.194 119.914 0.161 0.000 2.407 215 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 215 V C 2.461 178.602 176.094 0.079 0.000 1.055 215 V CA 2.041 64.394 62.300 0.090 0.000 1.049 215 V CB -0.921 30.921 31.823 0.032 0.000 0.662 215 V HN 0.621 nan 8.190 nan 0.000 0.455 216 D N -1.132 119.334 120.400 0.110 0.000 2.117 216 D HA -0.257 4.383 4.640 -0.000 0.000 0.197 216 D C 2.009 178.401 176.300 0.153 0.000 0.987 216 D CA 1.671 55.732 54.000 0.101 0.000 0.829 216 D CB -0.032 40.834 40.800 0.111 0.000 0.961 216 D HN 0.608 nan 8.370 nan 0.000 0.460 217 W N 1.814 123.141 121.300 0.044 0.000 2.358 217 W HA -0.118 4.542 4.660 0.000 0.000 0.303 217 W C 2.117 178.679 176.519 0.071 0.000 1.208 217 W CA 0.977 58.357 57.345 0.059 0.000 1.274 217 W CB -0.661 28.836 29.460 0.062 0.000 1.138 217 W HN -0.046 nan 8.180 nan 0.000 0.515 218 L N -0.019 121.095 121.223 -0.182 0.000 2.191 218 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 218 L C 2.225 178.953 176.870 -0.237 0.000 1.103 218 L CA 1.066 55.681 54.840 -0.374 0.000 0.769 218 L CB -1.031 40.944 42.059 -0.139 0.000 0.908 218 L HN -0.121 nan 8.230 nan 0.000 0.438 219 V N -0.198 119.646 119.914 -0.116 0.000 2.358 219 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 219 V C 2.300 178.357 176.094 -0.062 0.000 1.047 219 V CA 1.694 63.958 62.300 -0.060 0.000 1.035 219 V CB -0.409 31.409 31.823 -0.009 0.000 0.658 219 V HN 0.448 nan 8.190 nan 0.000 0.452 220 E N 0.009 120.158 120.200 -0.084 0.000 2.038 220 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 220 E C 2.261 178.794 176.600 -0.112 0.000 1.000 220 E CA 1.695 58.057 56.400 -0.063 0.000 0.803 220 E CB -0.327 29.361 29.700 -0.020 0.000 0.750 220 E HN 0.397 nan 8.360 nan 0.000 0.448 221 V N 0.842 120.588 119.914 -0.280 0.000 2.380 221 V HA -0.262 3.857 4.120 -0.000 0.000 0.251 221 V C 2.264 178.358 176.094 -0.001 0.000 1.063 221 V CA 2.029 64.221 62.300 -0.181 0.000 1.055 221 V CB -0.992 30.550 31.823 -0.468 0.000 0.657 221 V HN 0.467 nan 8.190 nan 0.000 0.455 222 G N -1.008 107.765 108.800 -0.045 0.000 2.408 222 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 222 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 222 G C 1.513 176.438 174.900 0.042 0.000 1.150 222 G CA 0.517 45.632 45.100 0.025 0.000 0.776 222 G HN 0.497 nan 8.290 nan 0.000 0.542 223 E N 0.291 120.499 120.200 0.013 0.000 2.072 223 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 223 E C 2.355 178.935 176.600 -0.032 0.000 0.982 223 E CA 1.041 57.447 56.400 0.009 0.000 0.803 223 E CB -0.043 29.662 29.700 0.008 0.000 0.755 223 E HN 0.447 nan 8.360 nan 0.000 0.453 224 E N 0.552 120.715 120.200 -0.063 0.000 2.023 224 E HA -0.180 4.169 4.350 -0.000 0.000 0.196 224 E C 1.306 177.698 176.600 -0.346 0.000 1.003 224 E CA 1.374 57.648 56.400 -0.210 0.000 0.809 224 E CB -0.392 29.161 29.700 -0.245 0.000 0.755 224 E HN 0.275 nan 8.360 nan 0.000 0.449 225 Y N 0.687 120.938 120.300 -0.081 0.000 2.502 225 Y HA 0.238 4.788 4.550 -0.000 0.000 0.295 225 Y C 0.014 175.893 175.900 -0.036 0.000 1.193 225 Y CA 0.345 58.395 58.100 -0.084 0.000 1.295 225 Y CB -0.130 38.239 38.460 -0.153 0.000 1.059 225 Y HN -0.057 nan 8.280 nan 0.000 0.514 226 K N 0.642 121.071 120.400 0.048 0.000 3.278 226 K HA -0.214 4.106 4.320 -0.000 0.000 0.270 226 K C -0.497 176.159 176.600 0.093 0.000 0.955 226 K CA 0.103 56.422 56.287 0.053 0.000 0.723 226 K CB -1.751 30.764 32.500 0.026 0.000 1.382 226 K HN 0.392 nan 8.250 nan 0.000 0.461 227 L N 0.726 122.014 121.223 0.108 0.000 2.479 227 L HA 0.135 4.475 4.340 -0.000 0.000 0.248 227 L C 1.320 178.254 176.870 0.106 0.000 1.205 227 L CA -0.604 54.304 54.840 0.114 0.000 0.817 227 L CB 0.324 42.451 42.059 0.114 0.000 1.162 227 L HN 0.199 nan 8.230 nan 0.000 0.486 228 Q N 0.471 120.335 119.800 0.106 0.000 2.260 228 Q HA 0.132 4.472 4.340 -0.000 0.000 0.238 228 Q C 0.387 176.462 176.000 0.126 0.000 0.948 228 Q CA -0.418 55.452 55.803 0.112 0.000 0.895 228 Q CB 0.718 29.512 28.738 0.093 0.000 1.218 228 Q HN 0.427 nan 8.270 nan 0.000 0.470 229 N N 1.199 119.994 118.700 0.158 0.000 2.166 229 N HA -0.183 4.556 4.740 -0.000 0.000 0.186 229 N C 1.386 177.061 175.510 0.274 0.000 1.019 229 N CA 1.029 54.208 53.050 0.214 0.000 0.856 229 N CB 0.084 38.719 38.487 0.248 0.000 0.993 229 N HN 0.561 nan 8.380 nan 0.000 0.426 230 E N 0.351 120.648 120.200 0.161 0.000 2.077 230 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 230 E C 1.441 178.111 176.600 0.117 0.000 0.989 230 E CA 1.486 57.954 56.400 0.114 0.000 0.800 230 E CB -0.536 29.200 29.700 0.060 0.000 0.746 230 E HN 0.269 nan 8.360 nan 0.000 0.452 231 T N 1.342 115.955 114.554 0.099 0.000 2.833 231 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 231 T C 1.780 176.478 174.700 -0.004 0.000 1.054 231 T CA 1.080 63.215 62.100 0.059 0.000 1.135 231 T CB -0.259 68.660 68.868 0.085 0.000 0.869 231 T HN 0.166 nan 8.240 nan 0.000 0.466 232 L N 0.002 121.240 121.223 0.024 0.000 2.005 232 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 232 L C 2.502 179.288 176.870 -0.139 0.000 1.072 232 L CA 1.878 56.680 54.840 -0.063 0.000 0.744 232 L CB -0.353 41.665 42.059 -0.068 0.000 0.895 232 L HN 0.324 nan 8.230 nan 0.000 0.433 233 H N -0.405 118.619 119.070 -0.077 0.000 2.353 233 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 233 H C 2.254 177.475 175.328 -0.179 0.000 1.090 233 H CA 1.894 57.886 56.048 -0.093 0.000 1.327 233 H CB -0.132 29.596 29.762 -0.057 0.000 1.383 233 H HN 0.250 nan 8.280 nan 0.000 0.508 234 L N -0.305 120.836 121.223 -0.137 0.000 1.994 234 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 234 L C 2.780 179.108 176.870 -0.903 0.000 1.071 234 L CA 0.974 55.514 54.840 -0.500 0.000 0.745 234 L CB -0.694 41.110 42.059 -0.425 0.000 0.892 234 L HN 0.367 nan 8.230 nan 0.000 0.431 235 A N 0.044 122.529 122.820 -0.558 0.000 1.873 235 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 235 A C 2.304 179.741 177.584 -0.245 0.000 1.193 235 A CA 2.304 54.108 52.037 -0.389 0.000 0.629 235 A CB -1.080 17.818 19.000 -0.170 0.000 0.826 235 A HN 0.220 nan 8.150 nan 0.000 0.447 236 V N 1.429 121.238 119.914 -0.175 0.000 2.392 236 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 236 V C 2.503 178.579 176.094 -0.030 0.000 1.059 236 V CA 2.226 64.480 62.300 -0.076 0.000 1.051 236 V CB -1.143 30.629 31.823 -0.085 0.000 0.658 236 V HN 0.800 nan 8.190 nan 0.000 0.455 237 N N -0.325 118.325 118.700 -0.083 0.000 2.084 237 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 237 N C 2.027 177.625 175.510 0.145 0.000 1.030 237 N CA 1.791 54.854 53.050 0.022 0.000 0.849 237 N CB -0.176 38.311 38.487 0.000 0.000 1.012 237 N HN 0.467 nan 8.380 nan 0.000 0.423 238 Y N 1.570 121.858 120.300 -0.020 0.000 2.128 238 Y HA -0.106 4.444 4.550 -0.000 0.000 0.284 238 Y C 2.586 178.483 175.900 -0.004 0.000 1.154 238 Y CA 0.373 58.453 58.100 -0.033 0.000 1.149 238 Y CB -1.045 37.370 38.460 -0.075 0.000 0.976 238 Y HN 0.046 nan 8.280 nan 0.000 0.505 239 I N 0.262 120.920 120.570 0.147 0.000 2.091 239 I HA -0.354 3.816 4.170 -0.000 0.000 0.239 239 I C 2.124 178.290 176.117 0.082 0.000 1.061 239 I CA 1.915 63.266 61.300 0.085 0.000 1.317 239 I CB -0.441 37.595 38.000 0.060 0.000 1.031 239 I HN 0.108 nan 8.210 nan 0.000 0.401 240 D N 0.287 120.744 120.400 0.096 0.000 2.221 240 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 240 D C 2.359 178.623 176.300 -0.059 0.000 0.982 240 D CA 1.160 55.212 54.000 0.087 0.000 0.857 240 D CB -0.174 40.759 40.800 0.222 0.000 0.934 240 D HN 0.329 nan 8.370 nan 0.000 0.475 241 R N -0.845 119.669 120.500 0.024 0.000 2.093 241 R HA 0.003 4.343 4.340 -0.000 0.000 0.224 241 R C 2.155 178.427 176.300 -0.046 0.000 1.101 241 R CA 0.326 56.421 56.100 -0.008 0.000 0.979 241 R CB -0.282 30.043 30.300 0.041 0.000 0.877 241 R HN 0.132 nan 8.270 nan 0.000 0.441 242 F N 1.329 121.195 119.950 -0.140 0.000 2.075 242 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 242 F C 1.738 177.403 175.800 -0.225 0.000 1.113 242 F CA 1.451 59.359 58.000 -0.153 0.000 1.218 242 F CB -0.068 38.864 39.000 -0.114 0.000 0.984 242 F HN -0.107 nan 8.300 nan 0.000 0.472 243 L N -0.712 120.457 121.223 -0.090 0.000 2.265 243 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 243 L C 2.235 178.710 176.870 -0.658 0.000 1.117 243 L CA 0.917 55.526 54.840 -0.384 0.000 0.782 243 L CB -0.792 40.945 42.059 -0.536 0.000 0.914 243 L HN 0.070 nan 8.230 nan 0.000 0.441 244 S N -0.744 114.598 115.700 -0.596 0.000 2.515 244 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 244 S C 1.794 176.278 174.600 -0.193 0.000 0.987 244 S CA 1.239 59.236 58.200 -0.338 0.000 0.936 244 S CB 0.025 63.127 63.200 -0.163 0.000 0.766 244 S HN 0.661 nan 8.310 nan 0.000 0.528 245 S N -1.084 114.465 115.700 -0.253 0.000 2.648 245 S HA 0.389 4.859 4.470 -0.000 0.000 0.270 245 S C 0.165 174.600 174.600 -0.275 0.000 1.080 245 S CA -0.488 57.578 58.200 -0.224 0.000 1.159 245 S CB 0.287 63.356 63.200 -0.219 0.000 1.091 245 S HN 0.137 nan 8.310 nan 0.000 0.605 246 M N 2.600 121.976 119.600 -0.374 0.000 2.181 246 M HA 0.523 5.003 4.480 -0.000 0.000 0.323 246 M C -0.751 175.459 176.300 -0.149 0.000 1.004 246 M CA -0.174 54.912 55.300 -0.358 0.000 0.941 246 M CB 1.386 33.511 32.600 -0.793 0.000 1.579 246 M HN -0.005 nan 8.290 nan 0.000 0.427 247 S N 2.116 117.771 115.700 -0.075 0.000 2.564 247 S HA 0.573 5.043 4.470 -0.000 0.000 0.278 247 S C -0.045 174.578 174.600 0.038 0.000 1.333 247 S CA -0.564 57.633 58.200 -0.005 0.000 1.048 247 S CB 0.916 64.115 63.200 -0.003 0.000 0.900 247 S HN 0.512 nan 8.310 nan 0.000 0.505 248 V N 4.019 123.973 119.914 0.067 0.000 2.760 248 V HA 0.373 4.493 4.120 -0.000 0.000 0.309 248 V C -0.356 175.777 176.094 0.066 0.000 1.077 248 V CA -0.785 61.566 62.300 0.084 0.000 0.910 248 V CB 1.861 33.756 31.823 0.121 0.000 1.008 248 V HN 0.723 nan 8.190 nan 0.000 0.424 249 L N 4.716 125.972 121.223 0.055 0.000 2.371 249 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 249 L C 1.980 178.881 176.870 0.052 0.000 1.124 249 L CA -0.338 54.531 54.840 0.047 0.000 0.816 249 L CB 1.162 43.245 42.059 0.041 0.000 1.129 249 L HN 0.857 nan 8.230 nan 0.000 0.448 250 R N 2.293 122.819 120.500 0.045 0.000 2.154 250 R HA -0.171 4.169 4.340 -0.000 0.000 0.248 250 R C 1.438 177.763 176.300 0.042 0.000 1.155 250 R CA 1.761 57.886 56.100 0.041 0.000 0.979 250 R CB -0.680 29.637 30.300 0.028 0.000 0.869 250 R HN 0.814 nan 8.270 nan 0.000 0.452 251 G N 0.394 109.221 108.800 0.045 0.000 2.572 251 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.216 251 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.216 251 G C 1.272 176.256 174.900 0.140 0.000 1.133 251 G CA -0.026 45.110 45.100 0.060 0.000 0.791 251 G HN 0.105 nan 8.290 nan 0.000 0.538 252 K N -0.246 120.217 120.400 0.105 0.000 2.353 252 K HA 0.281 4.601 4.320 -0.000 0.000 0.195 252 K C 1.935 178.549 176.600 0.025 0.000 1.031 252 K CA -0.300 56.034 56.287 0.079 0.000 1.079 252 K CB 0.237 32.759 32.500 0.037 0.000 0.857 252 K HN 0.299 nan 8.250 nan 0.000 0.535 253 L N 1.657 122.913 121.223 0.055 0.000 2.093 253 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 253 L C 2.281 179.171 176.870 0.032 0.000 1.085 253 L CA 1.835 56.697 54.840 0.037 0.000 0.755 253 L CB -0.249 41.846 42.059 0.061 0.000 0.904 253 L HN 0.212 nan 8.230 nan 0.000 0.435 254 Q N -1.292 118.555 119.800 0.078 0.000 2.230 254 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 254 Q C 2.117 178.164 176.000 0.079 0.000 0.963 254 Q CA 1.131 56.990 55.803 0.094 0.000 0.866 254 Q CB -0.084 28.655 28.738 0.003 0.000 0.931 254 Q HN 0.495 nan 8.270 nan 0.000 0.452 255 L N -0.058 121.052 121.223 -0.188 0.000 2.093 255 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 255 L C 2.007 178.688 176.870 -0.315 0.000 1.085 255 L CA 1.345 55.824 54.840 -0.601 0.000 0.755 255 L CB -0.471 40.990 42.059 -0.998 0.000 0.904 255 L HN 0.079 nan 8.230 nan 0.000 0.435 256 V N -0.090 119.665 119.914 -0.266 0.000 2.270 256 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 256 V C 2.642 178.620 176.094 -0.194 0.000 1.043 256 V CA 1.758 63.851 62.300 -0.346 0.000 1.014 256 V CB -1.733 29.872 31.823 -0.364 0.000 0.645 256 V HN 0.584 nan 8.190 nan 0.000 0.447 257 G N 0.027 108.805 108.800 -0.036 0.000 2.469 257 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 257 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 257 G C 1.668 176.638 174.900 0.117 0.000 1.150 257 G CA 1.763 46.921 45.100 0.097 0.000 0.763 257 G HN 0.507 nan 8.290 nan 0.000 0.561 258 T N 1.463 116.107 114.554 0.151 0.000 2.857 258 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 258 T C 2.781 177.396 174.700 -0.142 0.000 1.048 258 T CA 1.315 63.488 62.100 0.121 0.000 1.139 258 T CB -0.278 68.730 68.868 0.233 0.000 0.874 258 T HN 0.377 nan 8.240 nan 0.000 0.455 259 A N 1.607 124.325 122.820 -0.169 0.000 1.898 259 A HA 0.251 4.571 4.320 -0.000 0.000 0.216 259 A C 2.665 180.132 177.584 -0.195 0.000 1.181 259 A CA 1.645 53.547 52.037 -0.225 0.000 0.620 259 A CB -1.114 17.742 19.000 -0.240 0.000 0.819 259 A HN 0.500 nan 8.150 nan 0.000 0.442 260 A N -1.142 121.600 122.820 -0.129 0.000 1.902 260 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 260 A C 2.162 179.739 177.584 -0.011 0.000 1.181 260 A CA 2.174 54.220 52.037 0.014 0.000 0.623 260 A CB -0.476 18.546 19.000 0.038 0.000 0.818 260 A HN 0.496 nan 8.150 nan 0.000 0.443 261 M N -0.775 118.763 119.600 -0.104 0.000 2.117 261 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 261 M C 1.856 177.983 176.300 -0.289 0.000 1.065 261 M CA 1.447 56.675 55.300 -0.120 0.000 1.114 261 M CB -0.607 31.974 32.600 -0.032 0.000 1.361 261 M HN 0.369 nan 8.290 nan 0.000 0.408 262 L N -0.248 120.573 121.223 -0.670 0.000 2.017 262 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 262 L C 2.053 178.758 176.870 -0.276 0.000 1.073 262 L CA 1.922 56.225 54.840 -0.894 0.000 0.745 262 L CB -0.898 40.640 42.059 -0.868 0.000 0.894 262 L HN 0.405 nan 8.230 nan 0.000 0.432 263 L N -0.679 120.464 121.223 -0.132 0.000 2.017 263 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 263 L C 2.710 179.700 176.870 0.201 0.000 1.073 263 L CA 1.298 56.153 54.840 0.026 0.000 0.745 263 L CB -1.057 41.000 42.059 -0.004 0.000 0.894 263 L HN 0.385 nan 8.230 nan 0.000 0.432 264 A N -0.515 122.451 122.820 0.242 0.000 1.917 264 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 264 A C 2.515 180.214 177.584 0.192 0.000 1.182 264 A CA 2.359 54.510 52.037 0.190 0.000 0.633 264 A CB -0.731 18.229 19.000 -0.066 0.000 0.819 264 A HN 0.401 nan 8.150 nan 0.000 0.448 265 S N -0.403 115.376 115.700 0.132 0.000 2.348 265 S HA -0.167 4.303 4.470 -0.000 0.000 0.221 265 S C 1.990 176.682 174.600 0.153 0.000 1.033 265 S CA 1.751 60.048 58.200 0.163 0.000 1.010 265 S CB -0.270 63.074 63.200 0.239 0.000 0.891 265 S HN 0.653 nan 8.310 nan 0.000 0.442 266 K N 0.099 120.582 120.400 0.138 0.000 2.057 266 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 266 K C 1.878 178.569 176.600 0.151 0.000 1.049 266 K CA 1.376 57.737 56.287 0.123 0.000 0.931 266 K CB -0.313 32.251 32.500 0.106 0.000 0.714 266 K HN 0.302 nan 8.250 nan 0.000 0.440 267 F N 1.917 121.909 119.950 0.070 0.000 2.102 267 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 267 F C 2.268 178.102 175.800 0.058 0.000 1.105 267 F CA 1.693 59.740 58.000 0.079 0.000 1.239 267 F CB 0.106 39.185 39.000 0.132 0.000 0.991 267 F HN -0.055 nan 8.300 nan 0.000 0.474 268 E N 0.076 120.377 120.200 0.169 0.000 2.307 268 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 268 E C 0.258 176.853 176.600 -0.009 0.000 0.975 268 E CA 0.165 56.591 56.400 0.043 0.000 0.878 268 E CB -0.093 29.711 29.700 0.173 0.000 0.845 268 E HN 0.247 nan 8.360 nan 0.000 0.488 269 E N 0.238 120.452 120.200 0.023 0.000 2.343 269 E HA 0.104 4.454 4.350 -0.000 0.000 0.269 269 E C 1.191 177.742 176.600 -0.083 0.000 1.047 269 E CA -0.133 56.268 56.400 0.002 0.000 0.874 269 E CB 1.204 30.945 29.700 0.068 0.000 1.033 269 E HN 0.179 nan 8.360 nan 0.000 0.409 270 I N 0.817 121.284 120.570 -0.171 0.000 2.233 270 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 270 I C 0.236 176.052 176.117 -0.502 0.000 1.093 270 I CA 1.096 62.154 61.300 -0.403 0.000 1.380 270 I CB 0.073 37.712 38.000 -0.602 0.000 1.067 270 I HN 0.352 nan 8.210 nan 0.000 0.413 271 Y N 2.286 122.607 120.300 0.034 0.000 2.686 271 Y HA 0.385 4.935 4.550 -0.000 0.000 0.331 271 Y C -2.282 173.655 175.900 0.062 0.000 0.996 271 Y CA -3.499 54.626 58.100 0.042 0.000 1.293 271 Y CB -0.203 38.278 38.460 0.035 0.000 1.092 271 Y HN -0.015 nan 8.280 nan 0.000 0.524 272 P HA 0.298 nan 4.420 nan 0.000 0.277 272 P C -2.622 174.781 177.300 0.172 0.000 1.240 272 P CA -1.664 61.544 63.100 0.179 0.000 0.798 272 P CB 1.124 32.925 31.700 0.168 0.000 0.979 273 P HA 0.088 nan 4.420 nan 0.000 0.269 273 P C -0.123 177.242 177.300 0.107 0.000 1.215 273 P CA 0.002 63.084 63.100 -0.029 0.000 0.780 273 P CB 0.316 31.635 31.700 -0.636 0.000 0.898 274 E N 0.194 120.432 120.200 0.064 0.000 2.374 274 E HA 0.088 4.437 4.350 -0.000 0.000 0.260 274 E C 0.453 177.161 176.600 0.179 0.000 1.101 274 E CA -0.803 55.666 56.400 0.115 0.000 0.907 274 E CB 0.283 30.029 29.700 0.077 0.000 1.014 274 E HN 0.036 nan 8.360 nan 0.000 0.427 275 V N 1.151 121.184 119.914 0.199 0.000 2.867 275 V HA -0.248 3.872 4.120 -0.000 0.000 0.260 275 V C 1.975 178.192 176.094 0.205 0.000 1.099 275 V CA 2.012 64.456 62.300 0.239 0.000 1.122 275 V CB -1.121 30.785 31.823 0.137 0.000 0.708 275 V HN 0.828 nan 8.190 nan 0.000 0.490 276 A N 0.175 123.082 122.820 0.144 0.000 1.929 276 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 276 A C 2.239 179.914 177.584 0.152 0.000 1.176 276 A CA 1.189 53.307 52.037 0.136 0.000 0.628 276 A CB -0.245 18.813 19.000 0.097 0.000 0.816 276 A HN 0.541 nan 8.150 nan 0.000 0.444 277 E N -0.490 119.750 120.200 0.066 0.000 2.106 277 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 277 E C 1.653 178.208 176.600 -0.075 0.000 0.984 277 E CA 1.022 57.408 56.400 -0.023 0.000 0.806 277 E CB -0.481 29.018 29.700 -0.335 0.000 0.750 277 E HN 0.686 nan 8.360 nan 0.000 0.458 278 F N 0.983 120.918 119.950 -0.024 0.000 2.186 278 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 278 F C 2.489 178.377 175.800 0.146 0.000 1.090 278 F CA 0.645 58.654 58.000 0.015 0.000 1.307 278 F CB -0.519 38.469 39.000 -0.020 0.000 1.019 278 F HN -0.172 nan 8.300 nan 0.000 0.489 279 V N -1.110 118.992 119.914 0.314 0.000 2.427 279 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 279 V C 2.017 178.250 176.094 0.232 0.000 1.051 279 V CA 1.667 64.120 62.300 0.256 0.000 1.048 279 V CB -0.948 30.997 31.823 0.203 0.000 0.666 279 V HN 0.372 nan 8.190 nan 0.000 0.456 280 Y N 1.767 122.159 120.300 0.152 0.000 2.145 280 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 280 Y C 2.313 178.325 175.900 0.187 0.000 1.145 280 Y CA 2.233 60.418 58.100 0.142 0.000 1.148 280 Y CB -0.264 38.275 38.460 0.132 0.000 0.981 280 Y HN 0.381 nan 8.280 nan 0.000 0.507 281 I N -1.402 119.363 120.570 0.324 0.000 2.454 281 I HA -0.121 4.049 4.170 -0.000 0.000 0.254 281 I C 1.258 177.609 176.117 0.389 0.000 1.156 281 I CA 1.572 63.102 61.300 0.383 0.000 1.433 281 I CB -1.144 37.147 38.000 0.485 0.000 1.082 281 I HN 0.232 nan 8.210 nan 0.000 0.432 282 T N -0.928 113.803 114.554 0.295 0.000 3.591 282 T HA 0.241 4.591 4.350 -0.000 0.000 0.232 282 T C -0.018 174.644 174.700 -0.062 0.000 1.116 282 T CA -0.586 61.579 62.100 0.108 0.000 1.063 282 T CB -1.293 67.715 68.868 0.232 0.000 1.227 282 T HN 0.175 nan 8.240 nan 0.000 0.685 283 D N 3.822 124.150 120.400 -0.119 0.000 5.290 283 D HA -0.109 4.531 4.640 -0.000 0.000 0.213 283 D C 0.729 176.913 176.300 -0.192 0.000 1.366 283 D CA 1.418 55.280 54.000 -0.231 0.000 0.836 283 D CB -0.229 40.435 40.800 -0.226 0.000 1.333 283 D HN 0.562 nan 8.370 nan 0.000 0.758 284 D N 0.361 120.666 120.400 -0.158 0.000 2.758 284 D HA -0.268 4.372 4.640 -0.000 0.000 0.191 284 D C 1.350 177.566 176.300 -0.140 0.000 1.036 284 D CA 1.641 55.574 54.000 -0.112 0.000 1.030 284 D CB -1.118 39.619 40.800 -0.105 0.000 1.109 284 D HN 0.508 nan 8.370 nan 0.000 0.430 285 T N -0.461 113.954 114.554 -0.233 0.000 2.595 285 T HA -0.153 4.197 4.350 -0.000 0.000 0.264 285 T C 1.062 175.490 174.700 -0.453 0.000 1.058 285 T CA 1.493 63.325 62.100 -0.447 0.000 1.166 285 T CB -0.236 68.188 68.868 -0.741 0.000 0.863 285 T HN 0.224 nan 8.240 nan 0.000 0.415 286 Y N 1.136 121.427 120.300 -0.016 0.000 2.602 286 Y HA 0.530 5.080 4.550 -0.000 0.000 0.330 286 Y C 0.927 176.838 175.900 0.019 0.000 1.114 286 Y CA -1.687 56.414 58.100 0.001 0.000 1.182 286 Y CB 0.693 39.156 38.460 0.005 0.000 1.305 286 Y HN 0.109 nan 8.280 nan 0.000 0.502 287 T N -2.507 112.177 114.554 0.216 0.000 2.912 287 T HA 0.294 4.644 4.350 -0.000 0.000 0.280 287 T C 0.785 175.556 174.700 0.119 0.000 0.989 287 T CA -0.742 61.436 62.100 0.130 0.000 0.995 287 T CB 1.351 70.275 68.868 0.093 0.000 1.077 287 T HN 0.743 nan 8.240 nan 0.000 0.531 288 K N 0.168 120.625 120.400 0.095 0.000 2.228 288 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 288 K C 1.976 178.609 176.600 0.054 0.000 1.051 288 K CA 0.680 57.017 56.287 0.083 0.000 0.960 288 K CB -0.093 32.458 32.500 0.085 0.000 0.743 288 K HN 0.371 nan 8.250 nan 0.000 0.458 289 K N 1.216 121.646 120.400 0.049 0.000 2.103 289 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 289 K C 2.097 178.711 176.600 0.024 0.000 1.052 289 K CA 1.414 57.723 56.287 0.036 0.000 0.945 289 K CB -0.087 32.435 32.500 0.036 0.000 0.722 289 K HN 0.374 nan 8.250 nan 0.000 0.443 290 Q N -0.595 119.221 119.800 0.026 0.000 2.020 290 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 290 Q C 1.903 177.871 176.000 -0.054 0.000 0.982 290 Q CA 1.663 57.461 55.803 -0.008 0.000 0.838 290 Q CB 0.011 28.759 28.738 0.017 0.000 0.899 290 Q HN 0.083 nan 8.270 nan 0.000 0.423 291 V N 0.748 120.643 119.914 -0.032 0.000 2.407 291 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 291 V C 2.095 178.155 176.094 -0.056 0.000 1.055 291 V CA 1.158 63.422 62.300 -0.061 0.000 1.049 291 V CB -0.368 31.458 31.823 0.005 0.000 0.662 291 V HN 0.332 nan 8.190 nan 0.000 0.455 292 L N -0.244 120.969 121.223 -0.017 0.000 2.093 292 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 292 L C 2.504 179.380 176.870 0.009 0.000 1.085 292 L CA 1.739 56.574 54.840 -0.008 0.000 0.755 292 L CB -1.106 40.959 42.059 0.011 0.000 0.904 292 L HN 0.288 nan 8.230 nan 0.000 0.435 293 R N -1.694 118.812 120.500 0.010 0.000 2.148 293 R HA -0.129 4.211 4.340 -0.000 0.000 0.223 293 R C 2.001 178.300 176.300 -0.003 0.000 1.088 293 R CA 1.048 57.168 56.100 0.033 0.000 0.985 293 R CB -0.282 30.027 30.300 0.016 0.000 0.880 293 R HN 0.219 nan 8.270 nan 0.000 0.451 294 M N 1.038 120.601 119.600 -0.061 0.000 2.334 294 M HA -0.067 4.413 4.480 -0.000 0.000 0.266 294 M C 2.007 178.238 176.300 -0.116 0.000 1.082 294 M CA 1.537 56.767 55.300 -0.117 0.000 1.141 294 M CB 0.002 32.481 32.600 -0.202 0.000 1.380 294 M HN 0.043 nan 8.290 nan 0.000 0.440 295 E N -1.164 118.980 120.200 -0.093 0.000 2.058 295 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 295 E C 1.999 178.576 176.600 -0.039 0.000 0.997 295 E CA 1.681 58.021 56.400 -0.100 0.000 0.801 295 E CB -0.392 29.254 29.700 -0.089 0.000 0.746 295 E HN 0.664 nan 8.360 nan 0.000 0.450 296 H N 0.315 119.325 119.070 -0.099 0.000 2.421 296 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 296 H C 1.904 177.192 175.328 -0.065 0.000 1.087 296 H CA 1.508 57.511 56.048 -0.075 0.000 1.330 296 H CB -0.151 29.594 29.762 -0.029 0.000 1.388 296 H HN 0.307 nan 8.280 nan 0.000 0.526 297 L N -0.281 120.906 121.223 -0.060 0.000 2.095 297 L HA -0.023 4.317 4.340 -0.000 0.000 0.204 297 L C 2.319 179.230 176.870 0.069 0.000 1.080 297 L CA 1.099 55.907 54.840 -0.053 0.000 0.759 297 L CB -0.830 41.241 42.059 0.020 0.000 0.914 297 L HN 0.113 nan 8.230 nan 0.000 0.439 298 V N -0.103 119.828 119.914 0.028 0.000 2.407 298 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 298 V C 2.614 178.653 176.094 -0.091 0.000 1.055 298 V CA 1.892 64.216 62.300 0.039 0.000 1.049 298 V CB -0.564 31.145 31.823 -0.190 0.000 0.662 298 V HN 0.427 nan 8.190 nan 0.000 0.455 299 L N -0.707 120.393 121.223 -0.205 0.000 2.017 299 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 299 L C 2.595 179.331 176.870 -0.223 0.000 1.073 299 L CA 1.790 56.383 54.840 -0.412 0.000 0.745 299 L CB -0.551 41.203 42.059 -0.508 0.000 0.894 299 L HN 0.272 nan 8.230 nan 0.000 0.432 300 K N -0.414 119.928 120.400 -0.098 0.000 2.002 300 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 300 K C 2.022 178.583 176.600 -0.066 0.000 1.048 300 K CA 1.265 57.517 56.287 -0.058 0.000 0.930 300 K CB -0.196 32.230 32.500 -0.124 0.000 0.714 300 K HN 0.018 nan 8.250 nan 0.000 0.438 301 V N 1.613 121.482 119.914 -0.075 0.000 2.287 301 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 301 V C 1.934 177.970 176.094 -0.096 0.000 1.053 301 V CA 1.605 63.832 62.300 -0.122 0.000 1.027 301 V CB -0.351 31.325 31.823 -0.246 0.000 0.646 301 V HN 0.325 nan 8.190 nan 0.000 0.447 302 L N 1.090 122.260 121.223 -0.088 0.000 2.650 302 L HA 0.009 4.349 4.340 -0.000 0.000 0.235 302 L C 1.377 178.193 176.870 -0.090 0.000 1.149 302 L CA 0.805 55.576 54.840 -0.114 0.000 0.887 302 L CB -1.372 40.561 42.059 -0.210 0.000 1.021 302 L HN 0.721 nan 8.230 nan 0.000 0.441 303 T N -4.255 110.274 114.554 -0.042 0.000 3.799 303 T HA -0.348 4.002 4.350 -0.000 0.000 0.358 303 T C 0.516 175.305 174.700 0.150 0.000 0.759 303 T CA 0.781 62.911 62.100 0.050 0.000 1.869 303 T CB -2.558 66.330 68.868 0.033 0.000 1.837 303 T HN 0.395 nan 8.240 nan 0.000 0.762 304 F N -0.710 119.194 119.950 -0.076 0.000 2.973 304 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 304 F C 0.554 176.284 175.800 -0.117 0.000 0.737 304 F CA 1.290 59.236 58.000 -0.090 0.000 1.151 304 F CB -1.337 37.639 39.000 -0.040 0.000 1.440 304 F HN 0.478 nan 8.300 nan 0.000 0.367 305 D N 1.956 122.345 120.400 -0.018 0.000 2.558 305 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 305 D C 1.323 177.515 176.300 -0.179 0.000 1.143 305 D CA 0.016 53.987 54.000 -0.049 0.000 1.010 305 D CB 0.015 40.800 40.800 -0.025 0.000 1.068 305 D HN 0.364 nan 8.370 nan 0.000 0.511 306 L N 0.125 121.192 121.223 -0.260 0.000 2.554 306 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 306 L C 1.526 178.087 176.870 -0.515 0.000 1.104 306 L CA 0.077 54.618 54.840 -0.499 0.000 0.866 306 L CB 0.164 41.823 42.059 -0.667 0.000 1.047 306 L HN 0.114 nan 8.230 nan 0.000 0.468 307 A N 1.400 124.018 122.820 -0.336 0.000 3.077 307 A HA 0.551 4.871 4.320 -0.000 0.000 0.255 307 A C 0.748 178.324 177.584 -0.012 0.000 1.728 307 A CA -0.176 51.773 52.037 -0.147 0.000 1.383 307 A CB -0.782 18.331 19.000 0.189 0.000 1.097 307 A HN 0.218 nan 8.150 nan 0.000 0.634 308 A N 1.677 124.484 122.820 -0.022 0.000 2.363 308 A HA 0.622 4.942 4.320 -0.000 0.000 0.270 308 A C -2.615 174.989 177.584 0.032 0.000 1.121 308 A CA -1.442 50.614 52.037 0.031 0.000 0.800 308 A CB 0.036 19.095 19.000 0.098 0.000 1.052 308 A HN 0.401 nan 8.150 nan 0.000 0.493 309 P HA 0.262 nan 4.420 nan 0.000 0.271 309 P C -0.023 177.322 177.300 0.074 0.000 1.216 309 P CA 0.311 63.424 63.100 0.022 0.000 0.771 309 P CB 1.082 32.834 31.700 0.086 0.000 0.864 310 T N -1.369 113.207 114.554 0.038 0.000 2.926 310 T HA 0.288 4.638 4.350 -0.000 0.000 0.289 310 T C 1.081 175.813 174.700 0.054 0.000 1.054 310 T CA -0.734 61.394 62.100 0.047 0.000 1.015 310 T CB 0.645 69.504 68.868 -0.016 0.000 1.167 310 T HN -0.056 nan 8.240 nan 0.000 0.526 311 V N 1.563 121.486 119.914 0.015 0.000 2.287 311 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 311 V C 2.813 178.787 176.094 -0.200 0.000 1.053 311 V CA 2.614 64.894 62.300 -0.034 0.000 1.027 311 V CB -1.303 30.506 31.823 -0.024 0.000 0.646 311 V HN 1.042 nan 8.190 nan 0.000 0.447 312 N N -0.027 118.401 118.700 -0.453 0.000 2.094 312 N HA -0.264 4.476 4.740 -0.000 0.000 0.191 312 N C 1.882 177.202 175.510 -0.318 0.000 1.023 312 N CA 1.882 54.672 53.050 -0.433 0.000 0.857 312 N CB -0.186 37.964 38.487 -0.562 0.000 1.013 312 N HN 0.588 nan 8.380 nan 0.000 0.426 313 Q N -1.551 118.086 119.800 -0.272 0.000 2.170 313 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 313 Q C 1.322 177.042 176.000 -0.466 0.000 0.976 313 Q CA 1.188 56.793 55.803 -0.330 0.000 0.858 313 Q CB -0.081 28.448 28.738 -0.349 0.000 0.907 313 Q HN 0.472 nan 8.270 nan 0.000 0.433 314 F N -0.046 119.680 119.950 -0.375 0.000 2.220 314 F HA -0.045 4.482 4.527 -0.000 0.000 0.290 314 F C 1.987 177.176 175.800 -1.018 0.000 1.080 314 F CA 0.516 58.154 58.000 -0.604 0.000 1.318 314 F CB -0.266 38.413 39.000 -0.535 0.000 1.063 314 F HN -0.029 nan 8.300 nan 0.000 0.498 315 L N -0.446 120.371 121.223 -0.676 0.000 1.997 315 L HA -0.335 4.005 4.340 -0.000 0.000 0.216 315 L C 2.438 178.579 176.870 -1.214 0.000 1.074 315 L CA 1.999 56.284 54.840 -0.925 0.000 0.763 315 L CB -1.125 40.511 42.059 -0.705 0.000 0.890 315 L HN 0.151 nan 8.230 nan 0.000 0.434 316 T N -1.044 113.032 114.554 -0.797 0.000 2.760 316 T HA -0.280 4.070 4.350 -0.000 0.000 0.269 316 T C 1.841 176.350 174.700 -0.320 0.000 1.047 316 T CA 1.557 63.359 62.100 -0.497 0.000 1.139 316 T CB -0.095 68.614 68.868 -0.264 0.000 0.855 316 T HN 0.424 nan 8.240 nan 0.000 0.471 317 Q N -1.106 118.500 119.800 -0.325 0.000 2.123 317 Q HA -0.008 4.332 4.340 -0.000 0.000 0.196 317 Q C 2.123 178.138 176.000 0.025 0.000 0.958 317 Q CA 0.811 56.533 55.803 -0.135 0.000 0.841 317 Q CB -0.097 28.591 28.738 -0.083 0.000 0.915 317 Q HN 0.515 nan 8.270 nan 0.000 0.455 318 Y N 0.195 120.316 120.300 -0.299 0.000 2.081 318 Y HA -0.237 4.312 4.550 -0.000 0.000 0.280 318 Y C 2.110 177.794 175.900 -0.361 0.000 1.163 318 Y CA 0.546 58.359 58.100 -0.478 0.000 1.135 318 Y CB -1.035 36.995 38.460 -0.717 0.000 0.970 318 Y HN 0.112 nan 8.280 nan 0.000 0.498 319 F N -0.154 119.647 119.950 -0.247 0.000 2.257 319 F HA -0.244 4.283 4.527 -0.000 0.000 0.302 319 F C 2.123 177.963 175.800 0.066 0.000 1.056 319 F CA 0.615 58.578 58.000 -0.062 0.000 1.353 319 F CB -1.511 37.514 39.000 0.043 0.000 1.064 319 F HN 0.091 nan 8.300 nan 0.000 0.520 320 L N -1.057 120.327 121.223 0.269 0.000 2.622 320 L HA -0.123 4.217 4.340 -0.000 0.000 0.233 320 L C 1.225 178.167 176.870 0.120 0.000 1.156 320 L CA 0.645 55.598 54.840 0.189 0.000 0.866 320 L CB -0.581 41.565 42.059 0.144 0.000 0.980 320 L HN 0.249 nan 8.230 nan 0.000 0.448 321 H N -0.504 118.599 119.070 0.054 0.000 2.469 321 H HA 0.248 4.804 4.556 -0.000 0.000 0.286 321 H C -0.016 175.389 175.328 0.129 0.000 1.106 321 H CA -0.214 55.856 56.048 0.036 0.000 1.055 321 H CB 0.571 30.289 29.762 -0.073 0.000 1.618 321 H HN 0.425 nan 8.280 nan 0.000 0.559 322 Q N 1.319 121.275 119.800 0.259 0.000 2.235 322 Q HA 0.249 4.589 4.340 -0.000 0.000 0.250 322 Q C -0.369 175.698 176.000 0.111 0.000 0.909 322 Q CA -0.447 55.494 55.803 0.231 0.000 0.910 322 Q CB 1.977 30.852 28.738 0.228 0.000 1.223 322 Q HN 0.095 nan 8.270 nan 0.000 0.432 323 Q N 2.944 122.793 119.800 0.081 0.000 2.695 323 Q HA 0.340 4.680 4.340 -0.000 0.000 0.246 323 Q C -2.551 173.465 176.000 0.027 0.000 0.961 323 Q CA -1.448 54.379 55.803 0.041 0.000 0.708 323 Q CB 1.022 29.777 28.738 0.029 0.000 1.282 323 Q HN 0.447 nan 8.270 nan 0.000 0.482 324 P HA 0.679 nan 4.420 nan 0.000 0.292 324 P C -0.978 176.338 177.300 0.027 0.000 1.304 324 P CA -0.817 62.296 63.100 0.021 0.000 0.848 324 P CB 0.882 32.587 31.700 0.009 0.000 1.260 325 A N 1.295 124.132 122.820 0.028 0.000 2.540 325 A HA 0.170 4.489 4.320 -0.000 0.000 0.239 325 A C 0.413 177.983 177.584 -0.023 0.000 1.061 325 A CA 0.072 52.121 52.037 0.020 0.000 0.758 325 A CB -0.774 18.240 19.000 0.024 0.000 0.991 325 A HN 0.615 nan 8.150 nan 0.000 0.502 326 N N 1.848 120.515 118.700 -0.056 0.000 2.540 326 N HA 0.129 4.869 4.740 -0.000 0.000 0.275 326 N C 0.802 176.214 175.510 -0.163 0.000 1.053 326 N CA -0.049 52.944 53.050 -0.095 0.000 0.876 326 N CB 1.342 39.782 38.487 -0.079 0.000 1.284 326 N HN 0.731 nan 8.380 nan 0.000 0.518 327 C N 3.048 122.222 119.300 -0.210 0.000 2.410 327 C HA 0.055 4.515 4.460 -0.000 0.000 0.281 327 C C 2.073 176.837 174.990 -0.377 0.000 1.318 327 C CA 0.330 59.151 59.018 -0.328 0.000 1.776 327 C CB -0.499 26.958 27.740 -0.472 0.000 1.942 327 C HN 0.641 nan 8.230 nan 0.000 0.508 328 K N 0.966 121.192 120.400 -0.290 0.000 2.103 328 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 328 K C 2.126 178.679 176.600 -0.079 0.000 1.052 328 K CA 1.243 57.440 56.287 -0.151 0.000 0.945 328 K CB -0.106 32.343 32.500 -0.086 0.000 0.722 328 K HN 0.523 nan 8.250 nan 0.000 0.443 329 V N 1.771 121.615 119.914 -0.116 0.000 2.453 329 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 329 V C 1.980 177.989 176.094 -0.142 0.000 1.048 329 V CA 1.585 63.824 62.300 -0.102 0.000 1.049 329 V CB -0.362 31.386 31.823 -0.125 0.000 0.672 329 V HN 0.323 nan 8.190 nan 0.000 0.457 330 E N 0.578 120.581 120.200 -0.329 0.000 2.012 330 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 330 E C 2.410 178.973 176.600 -0.062 0.000 1.007 330 E CA 1.806 57.801 56.400 -0.676 0.000 0.816 330 E CB -0.358 28.929 29.700 -0.689 0.000 0.762 330 E HN 0.509 nan 8.360 nan 0.000 0.451 331 S N 1.238 116.999 115.700 0.101 0.000 2.383 331 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 331 S C 1.960 176.749 174.600 0.316 0.000 1.030 331 S CA 0.830 59.242 58.200 0.352 0.000 1.002 331 S CB -0.265 63.217 63.200 0.470 0.000 0.829 331 S HN 0.140 nan 8.310 nan 0.000 0.467 332 L N 2.161 123.496 121.223 0.186 0.000 1.994 332 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 332 L C 2.404 179.355 176.870 0.135 0.000 1.071 332 L CA 1.976 56.908 54.840 0.154 0.000 0.745 332 L CB -1.259 40.852 42.059 0.085 0.000 0.892 332 L HN 0.230 nan 8.230 nan 0.000 0.431 333 A N -0.282 122.648 122.820 0.183 0.000 1.903 333 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 333 A C 2.264 179.971 177.584 0.205 0.000 1.191 333 A CA 2.574 54.777 52.037 0.276 0.000 0.638 333 A CB -0.644 18.743 19.000 0.646 0.000 0.823 333 A HN 0.582 nan 8.150 nan 0.000 0.451 334 M N -2.053 117.717 119.600 0.285 0.000 2.080 334 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 334 M C 2.246 178.460 176.300 -0.143 0.000 1.068 334 M CA 1.778 57.181 55.300 0.171 0.000 1.109 334 M CB -0.984 31.825 32.600 0.348 0.000 1.342 334 M HN 0.520 nan 8.290 nan 0.000 0.405 335 F N 2.019 121.651 119.950 -0.531 0.000 2.063 335 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 335 F C 2.040 177.503 175.800 -0.561 0.000 1.109 335 F CA 1.790 59.166 58.000 -1.041 0.000 1.212 335 F CB -0.712 37.846 39.000 -0.737 0.000 0.973 335 F HN -0.009 nan 8.300 nan 0.000 0.480 336 L N -0.240 120.595 121.223 -0.646 0.000 2.056 336 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 336 L C 2.857 179.460 176.870 -0.445 0.000 1.078 336 L CA 1.264 55.721 54.840 -0.638 0.000 0.749 336 L CB -1.663 40.139 42.059 -0.428 0.000 0.901 336 L HN 0.363 nan 8.230 nan 0.000 0.433 337 G N -0.397 108.248 108.800 -0.259 0.000 2.440 337 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 337 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 337 G C 1.449 176.261 174.900 -0.146 0.000 1.154 337 G CA 0.664 45.671 45.100 -0.155 0.000 0.767 337 G HN 0.394 nan 8.290 nan 0.000 0.552 338 E N -0.064 120.030 120.200 -0.177 0.000 2.110 338 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 338 E C 2.619 179.024 176.600 -0.324 0.000 0.988 338 E CA 0.396 56.665 56.400 -0.218 0.000 0.804 338 E CB -0.186 29.391 29.700 -0.204 0.000 0.745 338 E HN 0.409 nan 8.360 nan 0.000 0.458 339 L N 1.012 121.954 121.223 -0.469 0.000 2.127 339 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 339 L C 2.688 179.350 176.870 -0.346 0.000 1.089 339 L CA 1.338 55.912 54.840 -0.443 0.000 0.757 339 L CB -0.579 41.142 42.059 -0.564 0.000 0.899 339 L HN 0.195 nan 8.230 nan 0.000 0.434 340 S N -0.267 115.165 115.700 -0.445 0.000 2.474 340 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 340 S C 1.857 176.330 174.600 -0.211 0.000 0.997 340 S CA 0.581 58.418 58.200 -0.605 0.000 0.949 340 S CB -0.394 62.282 63.200 -0.873 0.000 0.766 340 S HN 0.404 nan 8.310 nan 0.000 0.517 341 L N 0.505 121.620 121.223 -0.180 0.000 2.109 341 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 341 L C 2.390 179.232 176.870 -0.047 0.000 1.086 341 L CA 0.655 55.429 54.840 -0.111 0.000 0.760 341 L CB -0.524 41.411 42.059 -0.207 0.000 0.910 341 L HN 0.299 nan 8.230 nan 0.000 0.437 342 I N -0.522 120.004 120.570 -0.074 0.000 2.226 342 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 342 I C 0.591 176.738 176.117 0.050 0.000 1.100 342 I CA 1.306 62.583 61.300 -0.038 0.000 1.374 342 I CB -0.835 37.075 38.000 -0.150 0.000 1.057 342 I HN 0.198 nan 8.210 nan 0.000 0.413 343 D N 1.162 121.629 120.400 0.112 0.000 2.443 343 D HA 0.355 4.995 4.640 -0.000 0.000 0.221 343 D C 1.136 177.536 176.300 0.167 0.000 1.097 343 D CA 0.055 54.158 54.000 0.173 0.000 0.865 343 D CB 1.928 42.875 40.800 0.245 0.000 1.034 343 D HN 0.038 nan 8.370 nan 0.000 0.511 344 A N 2.686 125.551 122.820 0.074 0.000 1.933 344 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 344 A C 1.045 178.604 177.584 -0.043 0.000 1.175 344 A CA 1.106 53.149 52.037 0.010 0.000 0.628 344 A CB 0.088 19.035 19.000 -0.087 0.000 0.814 344 A HN 0.405 nan 8.150 nan 0.000 0.444 345 D N -1.130 119.237 120.400 -0.054 0.000 2.280 345 D HA 0.343 4.983 4.640 -0.000 0.000 0.236 345 D C -1.970 174.266 176.300 -0.106 0.000 1.082 345 D CA -2.033 51.903 54.000 -0.107 0.000 0.834 345 D CB 1.698 42.443 40.800 -0.091 0.000 1.100 345 D HN 0.105 nan 8.370 nan 0.000 0.486 346 P HA 0.033 nan 4.420 nan 0.000 0.264 346 P C 0.491 177.569 177.300 -0.370 0.000 1.259 346 P CA 0.089 62.972 63.100 -0.361 0.000 0.841 346 P CB 0.199 31.650 31.700 -0.414 0.000 1.232 347 Y N -0.389 119.967 120.300 0.093 0.000 2.583 347 Y HA 0.055 4.605 4.550 -0.000 0.000 0.293 347 Y C 2.085 178.012 175.900 0.046 0.000 1.157 347 Y CA 0.158 58.364 58.100 0.175 0.000 1.315 347 Y CB -0.927 37.632 38.460 0.164 0.000 1.021 347 Y HN -0.110 nan 8.280 nan 0.000 0.536 348 L N 1.244 122.495 121.223 0.046 0.000 2.551 348 L HA -0.096 4.244 4.340 -0.000 0.000 0.228 348 L C 2.031 178.859 176.870 -0.071 0.000 1.153 348 L CA 1.323 56.168 54.840 0.009 0.000 0.851 348 L CB -0.427 41.602 42.059 -0.049 0.000 0.959 348 L HN 0.234 nan 8.230 nan 0.000 0.451 349 K N -2.769 117.489 120.400 -0.237 0.000 2.358 349 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 349 K C -0.622 175.751 176.600 -0.379 0.000 1.030 349 K CA -0.264 55.814 56.287 -0.349 0.000 1.097 349 K CB 0.131 32.330 32.500 -0.503 0.000 0.862 349 K HN 0.043 nan 8.250 nan 0.000 0.534 350 Y N 1.727 122.038 120.300 0.018 0.000 2.342 350 Y HA 0.354 4.904 4.550 -0.000 0.000 0.334 350 Y C 0.422 176.320 175.900 -0.002 0.000 1.067 350 Y CA -1.312 56.790 58.100 0.003 0.000 1.128 350 Y CB 1.193 39.686 38.460 0.055 0.000 1.200 350 Y HN -0.139 nan 8.280 nan 0.000 0.464 351 L N 5.478 126.774 121.223 0.122 0.000 2.452 351 L HA 0.143 4.483 4.340 -0.000 0.000 0.267 351 L C -1.347 175.534 176.870 0.018 0.000 1.188 351 L CA -1.518 53.352 54.840 0.050 0.000 0.821 351 L CB 0.725 42.794 42.059 0.017 0.000 1.102 351 L HN 0.463 nan 8.230 nan 0.000 0.470 352 P HA -0.225 nan 4.420 nan 0.000 0.216 352 P C 1.525 178.745 177.300 -0.134 0.000 1.154 352 P CA 1.689 64.794 63.100 0.009 0.000 0.865 352 P CB 0.126 31.896 31.700 0.118 0.000 0.789 353 S N -1.631 113.830 115.700 -0.398 0.000 2.399 353 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 353 S C 1.953 176.497 174.600 -0.092 0.000 1.022 353 S CA 1.366 59.222 58.200 -0.573 0.000 0.983 353 S CB -1.643 61.107 63.200 -0.749 0.000 0.803 353 S HN -0.027 nan 8.310 nan 0.000 0.480 354 V N 2.346 122.136 119.914 -0.206 0.000 2.283 354 V HA -0.037 4.083 4.120 -0.000 0.000 0.243 354 V C 2.462 178.410 176.094 -0.243 0.000 1.039 354 V CA 1.507 63.571 62.300 -0.393 0.000 1.016 354 V CB -0.714 30.897 31.823 -0.353 0.000 0.650 354 V HN 0.472 nan 8.190 nan 0.000 0.449 355 I N 0.876 121.363 120.570 -0.139 0.000 2.226 355 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 355 I C 2.675 178.757 176.117 -0.058 0.000 1.100 355 I CA 1.608 62.836 61.300 -0.120 0.000 1.374 355 I CB -0.695 37.262 38.000 -0.072 0.000 1.057 355 I HN 0.305 nan 8.210 nan 0.000 0.413 356 A N 1.050 123.863 122.820 -0.010 0.000 1.972 356 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 356 A C 2.414 180.208 177.584 0.349 0.000 1.169 356 A CA 1.795 53.871 52.037 0.065 0.000 0.635 356 A CB -1.185 17.759 19.000 -0.093 0.000 0.810 356 A HN 0.478 nan 8.150 nan 0.000 0.446 357 G N -0.698 108.291 108.800 0.315 0.000 2.394 357 G HA2 0.105 4.065 3.960 -0.000 0.000 0.215 357 G HA3 0.105 4.065 3.960 -0.000 0.000 0.215 357 G C 1.714 176.606 174.900 -0.013 0.000 1.165 357 G CA 1.188 46.371 45.100 0.138 0.000 0.784 357 G HN 0.709 nan 8.290 nan 0.000 0.535 358 A N 1.362 124.126 122.820 -0.094 0.000 1.855 358 A HA 0.306 4.626 4.320 -0.000 0.000 0.215 358 A C 2.840 180.461 177.584 0.061 0.000 1.191 358 A CA 2.234 54.226 52.037 -0.074 0.000 0.613 358 A CB -0.965 17.938 19.000 -0.161 0.000 0.829 358 A HN 0.765 nan 8.150 nan 0.000 0.442 359 A N -1.039 121.819 122.820 0.064 0.000 1.892 359 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 359 A C 2.079 179.816 177.584 0.255 0.000 1.188 359 A CA 1.899 53.989 52.037 0.089 0.000 0.631 359 A CB -0.813 18.218 19.000 0.050 0.000 0.822 359 A HN 0.673 nan 8.150 nan 0.000 0.447 360 F N 0.157 120.266 119.950 0.265 0.000 2.075 360 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 360 F C 2.256 178.264 175.800 0.346 0.000 1.113 360 F CA 2.266 60.511 58.000 0.408 0.000 1.218 360 F CB -0.895 38.484 39.000 0.631 0.000 0.984 360 F HN 0.524 nan 8.300 nan 0.000 0.472 361 H N -0.036 119.197 119.070 0.271 0.000 2.265 361 H HA -0.215 4.341 4.556 -0.000 0.000 0.295 361 H C 2.116 177.470 175.328 0.044 0.000 1.084 361 H CA 2.521 58.640 56.048 0.118 0.000 1.261 361 H CB -0.871 28.958 29.762 0.111 0.000 1.360 361 H HN 0.290 nan 8.280 nan 0.000 0.487 362 L N 0.425 121.572 121.223 -0.127 0.000 2.127 362 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 362 L C 2.319 179.167 176.870 -0.036 0.000 1.089 362 L CA 2.005 56.780 54.840 -0.108 0.000 0.757 362 L CB -1.370 40.716 42.059 0.045 0.000 0.899 362 L HN 0.477 nan 8.230 nan 0.000 0.434 363 A N -0.800 121.992 122.820 -0.047 0.000 1.854 363 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 363 A C 2.198 179.723 177.584 -0.098 0.000 1.192 363 A CA 1.445 53.463 52.037 -0.031 0.000 0.611 363 A CB -1.038 17.976 19.000 0.022 0.000 0.832 363 A HN 0.416 nan 8.150 nan 0.000 0.442 364 L N -1.409 119.666 121.223 -0.247 0.000 2.021 364 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 364 L C 2.314 179.099 176.870 -0.142 0.000 1.074 364 L CA 2.574 57.253 54.840 -0.269 0.000 0.760 364 L CB -0.937 40.870 42.059 -0.419 0.000 0.889 364 L HN 0.544 nan 8.230 nan 0.000 0.433 365 Y N -0.079 120.046 120.300 -0.292 0.000 2.114 365 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 365 Y C 2.553 178.393 175.900 -0.099 0.000 1.143 365 Y CA 2.455 60.424 58.100 -0.218 0.000 1.135 365 Y CB -0.770 37.472 38.460 -0.363 0.000 0.980 365 Y HN 0.203 nan 8.280 nan 0.000 0.499 366 T N -0.682 113.897 114.554 0.042 0.000 2.778 366 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 366 T C 1.850 176.533 174.700 -0.029 0.000 1.050 366 T CA 1.703 63.838 62.100 0.057 0.000 1.137 366 T CB -0.506 68.509 68.868 0.245 0.000 0.860 366 T HN 0.223 nan 8.240 nan 0.000 0.468 367 V N 0.817 120.698 119.914 -0.054 0.000 2.922 367 V HA 0.069 4.189 4.120 -0.000 0.000 0.242 367 V C 2.309 178.346 176.094 -0.095 0.000 1.094 367 V CA 1.561 63.826 62.300 -0.058 0.000 1.106 367 V CB 0.191 31.987 31.823 -0.046 0.000 0.799 367 V HN 0.647 nan 8.190 nan 0.000 0.474 368 T N -3.556 110.923 114.554 -0.126 0.000 3.170 368 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 368 T C 1.471 176.078 174.700 -0.156 0.000 0.992 368 T CA 0.871 62.900 62.100 -0.118 0.000 0.909 368 T CB 0.773 69.591 68.868 -0.083 0.000 1.133 368 T HN 0.783 nan 8.240 nan 0.000 0.530 369 G N 1.680 110.306 108.800 -0.291 0.000 2.270 369 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.268 369 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.268 369 G C 0.067 174.886 174.900 -0.136 0.000 0.982 369 G CA 0.720 45.581 45.100 -0.398 0.000 0.628 369 G HN 0.731 nan 8.290 nan 0.000 0.544 370 Q N 0.298 120.073 119.800 -0.042 0.000 2.382 370 Q HA 0.632 4.972 4.340 -0.000 0.000 0.229 370 Q C 0.186 176.294 176.000 0.181 0.000 1.006 370 Q CA 0.282 56.124 55.803 0.065 0.000 0.916 370 Q CB 1.054 29.804 28.738 0.020 0.000 1.235 370 Q HN 0.288 nan 8.270 nan 0.000 0.512 371 S N -0.389 115.458 115.700 0.245 0.000 2.726 371 S HA 0.285 4.754 4.470 -0.000 0.000 0.308 371 S C -1.253 173.600 174.600 0.421 0.000 1.115 371 S CA -0.848 57.613 58.200 0.436 0.000 0.965 371 S CB 0.687 64.147 63.200 0.433 0.000 1.145 371 S HN 0.646 nan 8.310 nan 0.000 0.532 372 W N 5.640 127.152 121.300 0.353 0.000 2.603 372 W HA 0.006 4.666 4.660 -0.000 0.000 0.349 372 W C -2.483 174.112 176.519 0.126 0.000 1.291 372 W CA -0.832 56.627 57.345 0.189 0.000 1.277 372 W CB -0.035 29.434 29.460 0.014 0.000 1.292 372 W HN 0.329 nan 8.180 nan 0.000 0.578 373 P HA -0.142 nan 4.420 nan 0.000 0.266 373 P C 0.361 177.456 177.300 -0.341 0.000 1.195 373 P CA 0.521 63.506 63.100 -0.192 0.000 0.768 373 P CB 1.003 32.643 31.700 -0.101 0.000 0.838 374 E N 2.895 123.013 120.200 -0.135 0.000 2.118 374 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 374 E C 1.820 178.351 176.600 -0.115 0.000 0.992 374 E CA 2.172 58.517 56.400 -0.091 0.000 0.804 374 E CB -0.695 28.991 29.700 -0.023 0.000 0.741 374 E HN 0.478 nan 8.360 nan 0.000 0.458 375 S N -0.612 115.036 115.700 -0.088 0.000 2.447 375 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 375 S C 1.944 176.475 174.600 -0.115 0.000 1.006 375 S CA 0.757 58.956 58.200 -0.001 0.000 0.957 375 S CB -0.280 63.001 63.200 0.135 0.000 0.773 375 S HN 0.340 nan 8.310 nan 0.000 0.507 376 L N 0.344 121.293 121.223 -0.456 0.000 2.375 376 L HA 0.263 4.603 4.340 -0.000 0.000 0.215 376 L C 2.241 178.826 176.870 -0.475 0.000 1.108 376 L CA 0.454 54.780 54.840 -0.857 0.000 0.830 376 L CB -0.271 40.788 42.059 -1.666 0.000 0.959 376 L HN 0.325 nan 8.230 nan 0.000 0.457 377 I N -0.551 119.852 120.570 -0.279 0.000 2.353 377 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 377 I C 2.555 178.670 176.117 -0.003 0.000 1.119 377 I CA 1.057 62.387 61.300 0.050 0.000 1.417 377 I CB -0.269 37.791 38.000 0.099 0.000 1.078 377 I HN 0.203 nan 8.210 nan 0.000 0.421 378 R N 0.971 121.441 120.500 -0.049 0.000 2.066 378 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 378 R C 2.370 178.648 176.300 -0.037 0.000 1.131 378 R CA 1.397 57.483 56.100 -0.023 0.000 0.955 378 R CB -0.274 30.020 30.300 -0.011 0.000 0.851 378 R HN 0.253 nan 8.270 nan 0.000 0.432 379 K N 0.199 120.545 120.400 -0.090 0.000 1.965 379 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 379 K C 2.113 178.632 176.600 -0.135 0.000 1.046 379 K CA 2.203 58.412 56.287 -0.130 0.000 0.944 379 K CB -0.206 32.127 32.500 -0.279 0.000 0.726 379 K HN 0.306 nan 8.250 nan 0.000 0.441 380 T N -3.404 111.042 114.554 -0.180 0.000 2.942 380 T HA 0.118 4.467 4.350 -0.000 0.000 0.265 380 T C 1.560 176.104 174.700 -0.260 0.000 1.062 380 T CA 1.174 63.167 62.100 -0.177 0.000 1.139 380 T CB -0.107 68.672 68.868 -0.148 0.000 0.883 380 T HN 0.554 nan 8.240 nan 0.000 0.468 381 G N 0.268 109.017 108.800 -0.085 0.000 2.225 381 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 381 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 381 G C -0.094 174.855 174.900 0.082 0.000 0.988 381 G CA 0.186 45.271 45.100 -0.026 0.000 0.625 381 G HN 0.596 nan 8.290 nan 0.000 0.527 382 Y N 2.205 122.601 120.300 0.160 0.000 2.336 382 Y HA 0.546 5.096 4.550 -0.000 0.000 0.331 382 Y C 1.345 177.315 175.900 0.117 0.000 1.211 382 Y CA -0.189 57.947 58.100 0.060 0.000 1.346 382 Y CB 0.972 39.390 38.460 -0.070 0.000 1.271 382 Y HN 0.340 nan 8.280 nan 0.000 0.538 383 T N -0.962 113.658 114.554 0.110 0.000 2.926 383 T HA 0.328 4.678 4.350 -0.000 0.000 0.289 383 T C 0.661 175.218 174.700 -0.238 0.000 1.054 383 T CA -0.884 61.239 62.100 0.038 0.000 1.015 383 T CB 1.306 70.210 68.868 0.060 0.000 1.167 383 T HN 0.312 nan 8.240 nan 0.000 0.526 384 L N 0.615 121.723 121.223 -0.192 0.000 2.127 384 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 384 L C 2.494 179.213 176.870 -0.252 0.000 1.089 384 L CA 1.754 56.395 54.840 -0.331 0.000 0.757 384 L CB -1.184 40.715 42.059 -0.266 0.000 0.899 384 L HN 0.701 nan 8.230 nan 0.000 0.434 385 E N -1.162 118.950 120.200 -0.147 0.000 2.208 385 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 385 E C 2.226 178.754 176.600 -0.119 0.000 0.988 385 E CA 0.931 57.262 56.400 -0.114 0.000 0.828 385 E CB -0.016 29.646 29.700 -0.063 0.000 0.763 385 E HN 0.435 nan 8.360 nan 0.000 0.478 386 S N 0.828 116.451 115.700 -0.129 0.000 2.406 386 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 386 S C 1.994 176.447 174.600 -0.245 0.000 1.020 386 S CA 0.495 58.615 58.200 -0.133 0.000 0.965 386 S CB 0.002 63.157 63.200 -0.075 0.000 0.798 386 S HN 0.200 nan 8.310 nan 0.000 0.488 387 L N 0.846 121.868 121.223 -0.336 0.000 2.509 387 L HA 0.128 4.468 4.340 -0.000 0.000 0.222 387 L C 2.190 178.882 176.870 -0.296 0.000 1.123 387 L CA 0.339 54.937 54.840 -0.403 0.000 0.856 387 L CB -0.305 41.417 42.059 -0.562 0.000 0.985 387 L HN 0.186 nan 8.230 nan 0.000 0.456 388 K N 0.858 121.124 120.400 -0.224 0.000 2.015 388 K HA -0.212 4.108 4.320 -0.000 0.000 0.216 388 K C -0.265 176.255 176.600 -0.133 0.000 1.052 388 K CA 1.974 58.163 56.287 -0.163 0.000 0.937 388 K CB -1.276 31.153 32.500 -0.119 0.000 0.719 388 K HN 0.210 nan 8.250 nan 0.000 0.446 389 P HA -0.259 nan 4.420 nan 0.000 0.216 389 P C 1.690 178.915 177.300 -0.125 0.000 1.167 389 P CA 1.358 64.434 63.100 -0.040 0.000 0.914 389 P CB -0.129 31.600 31.700 0.048 0.000 0.793 390 C N -1.383 117.691 119.300 -0.377 0.000 2.429 390 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 390 C C 2.522 177.333 174.990 -0.299 0.000 1.262 390 C CA 0.576 59.148 59.018 -0.743 0.000 1.733 390 C CB -2.078 25.097 27.740 -0.941 0.000 2.010 390 C HN 0.088 nan 8.230 nan 0.000 0.483 391 L N 0.842 121.938 121.223 -0.212 0.000 2.079 391 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 391 L C 2.500 179.366 176.870 -0.008 0.000 1.081 391 L CA 1.967 56.749 54.840 -0.096 0.000 0.752 391 L CB -1.033 40.955 42.059 -0.119 0.000 0.896 391 L HN 0.341 nan 8.230 nan 0.000 0.433 392 M N -1.131 118.456 119.600 -0.022 0.000 2.086 392 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 392 M C 1.922 178.277 176.300 0.092 0.000 1.067 392 M CA 1.522 56.846 55.300 0.040 0.000 1.116 392 M CB -1.253 31.354 32.600 0.011 0.000 1.348 392 M HN 0.207 nan 8.290 nan 0.000 0.407 393 D N 0.521 120.953 120.400 0.053 0.000 2.084 393 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 393 D C 2.089 178.523 176.300 0.225 0.000 0.990 393 D CA 1.005 55.055 54.000 0.084 0.000 0.826 393 D CB -0.396 40.396 40.800 -0.014 0.000 0.971 393 D HN 0.153 nan 8.370 nan 0.000 0.453 394 L N 0.560 121.928 121.223 0.242 0.000 2.079 394 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 394 L C 2.230 179.240 176.870 0.232 0.000 1.081 394 L CA 1.739 56.704 54.840 0.209 0.000 0.752 394 L CB -0.659 41.431 42.059 0.052 0.000 0.896 394 L HN 0.107 nan 8.230 nan 0.000 0.433 395 H N -1.209 117.934 119.070 0.120 0.000 2.293 395 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 395 H C 2.203 177.619 175.328 0.147 0.000 1.082 395 H CA 1.897 58.035 56.048 0.149 0.000 1.308 395 H CB 0.048 29.863 29.762 0.088 0.000 1.375 395 H HN 0.292 nan 8.280 nan 0.000 0.495 396 Q N -0.293 119.567 119.800 0.100 0.000 2.096 396 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 396 Q C 2.408 178.443 176.000 0.059 0.000 0.982 396 Q CA 1.930 57.737 55.803 0.007 0.000 0.850 396 Q CB -0.790 27.971 28.738 0.038 0.000 0.901 396 Q HN 0.528 nan 8.270 nan 0.000 0.422 397 T N 0.732 115.374 114.554 0.146 0.000 2.720 397 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 397 T C 1.526 176.337 174.700 0.185 0.000 1.037 397 T CA 1.325 63.529 62.100 0.174 0.000 1.144 397 T CB -0.397 68.598 68.868 0.212 0.000 0.864 397 T HN 0.260 nan 8.240 nan 0.000 0.444 398 Y N 1.677 121.989 120.300 0.019 0.000 2.145 398 Y HA -0.006 4.544 4.550 -0.000 0.000 0.286 398 Y C 2.071 177.985 175.900 0.024 0.000 1.145 398 Y CA 0.575 58.698 58.100 0.037 0.000 1.148 398 Y CB -0.911 37.595 38.460 0.076 0.000 0.981 398 Y HN 0.171 nan 8.280 nan 0.000 0.507 399 L N -0.313 120.890 121.223 -0.033 0.000 2.017 399 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 399 L C 2.123 178.967 176.870 -0.044 0.000 1.073 399 L CA 1.874 56.618 54.840 -0.160 0.000 0.745 399 L CB -0.406 41.498 42.059 -0.258 0.000 0.894 399 L HN 0.004 nan 8.230 nan 0.000 0.432 400 K N -0.391 120.020 120.400 0.018 0.000 2.487 400 K HA 0.095 4.415 4.320 -0.000 0.000 0.192 400 K C 1.887 178.551 176.600 0.107 0.000 1.027 400 K CA 0.578 56.893 56.287 0.046 0.000 1.054 400 K CB -0.012 32.515 32.500 0.045 0.000 0.824 400 K HN 0.221 nan 8.250 nan 0.000 0.510 401 A N 1.870 124.780 122.820 0.150 0.000 1.903 401 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 401 A C -0.563 177.135 177.584 0.189 0.000 1.191 401 A CA 1.559 53.720 52.037 0.207 0.000 0.638 401 A CB -1.478 17.697 19.000 0.293 0.000 0.823 401 A HN 0.183 nan 8.150 nan 0.000 0.451 402 P HA -0.134 nan 4.420 nan 0.000 0.221 402 P C 0.645 178.007 177.300 0.103 0.000 1.145 402 P CA 1.355 64.523 63.100 0.115 0.000 0.795 402 P CB 0.031 31.776 31.700 0.075 0.000 0.775 403 Q N -1.317 118.539 119.800 0.095 0.000 2.263 403 Q HA 0.093 4.433 4.340 -0.000 0.000 0.337 403 Q C -0.450 175.596 176.000 0.077 0.000 0.906 403 Q CA -0.245 55.601 55.803 0.071 0.000 1.124 403 Q CB -0.536 28.222 28.738 0.033 0.000 1.255 403 Q HN 0.305 nan 8.270 nan 0.000 0.435 404 H N 0.524 119.627 119.070 0.055 0.000 2.487 404 H HA 0.416 4.972 4.556 -0.000 0.000 0.333 404 H C 0.702 176.061 175.328 0.052 0.000 1.114 404 H CA 0.634 56.713 56.048 0.053 0.000 1.310 404 H CB 1.898 31.697 29.762 0.060 0.000 1.462 404 H HN 0.251 nan 8.280 nan 0.000 0.516 405 A N 4.726 127.615 122.820 0.115 0.000 1.903 405 A HA -0.220 4.099 4.320 -0.000 0.000 0.219 405 A C 0.946 178.690 177.584 0.267 0.000 1.191 405 A CA 1.367 53.506 52.037 0.169 0.000 0.638 405 A CB -0.290 18.768 19.000 0.097 0.000 0.823 405 A HN 0.706 nan 8.150 nan 0.000 0.451 406 Q N -0.847 119.220 119.800 0.445 0.000 2.259 406 Q HA 0.469 4.808 4.340 -0.000 0.000 0.249 406 Q C 0.231 176.301 176.000 0.118 0.000 0.914 406 Q CA 0.139 56.050 55.803 0.180 0.000 0.904 406 Q CB 1.165 29.935 28.738 0.053 0.000 1.213 406 Q HN 0.435 nan 8.270 nan 0.000 0.428 407 Q N 0.291 120.152 119.800 0.101 0.000 2.073 407 Q HA 0.198 4.538 4.340 -0.000 0.000 0.215 407 Q C 0.596 176.661 176.000 0.110 0.000 0.776 407 Q CA 0.060 55.929 55.803 0.109 0.000 1.008 407 Q CB 0.900 29.706 28.738 0.114 0.000 1.196 407 Q HN 0.568 nan 8.270 nan 0.000 0.458 408 S N 0.922 116.678 115.700 0.094 0.000 2.382 408 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 408 S C 1.916 176.596 174.600 0.133 0.000 1.027 408 S CA 0.968 59.227 58.200 0.099 0.000 0.991 408 S CB 0.001 63.248 63.200 0.080 0.000 0.823 408 S HN 0.338 nan 8.310 nan 0.000 0.469 409 I N 0.756 121.413 120.570 0.145 0.000 2.286 409 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 409 I C 2.735 179.122 176.117 0.451 0.000 1.104 409 I CA 0.961 62.417 61.300 0.261 0.000 1.397 409 I CB -0.232 37.827 38.000 0.099 0.000 1.072 409 I HN 0.151 nan 8.210 nan 0.000 0.417 410 R N 0.872 121.602 120.500 0.383 0.000 2.070 410 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 410 R C 2.205 178.621 176.300 0.193 0.000 1.138 410 R CA 1.515 57.821 56.100 0.343 0.000 0.936 410 R CB -0.138 30.318 30.300 0.259 0.000 0.839 410 R HN 0.300 nan 8.270 nan 0.000 0.429 411 E N 0.555 120.849 120.200 0.156 0.000 2.333 411 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 411 E C 1.611 178.274 176.600 0.105 0.000 1.007 411 E CA 0.987 57.451 56.400 0.107 0.000 0.845 411 E CB -0.090 29.663 29.700 0.088 0.000 0.766 411 E HN 0.401 nan 8.360 nan 0.000 0.507 412 K N 0.187 120.675 120.400 0.147 0.000 2.137 412 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 412 K C 1.034 177.655 176.600 0.035 0.000 1.052 412 K CA 0.478 56.822 56.287 0.094 0.000 0.961 412 K CB 0.003 32.559 32.500 0.092 0.000 0.741 412 K HN 0.011 nan 8.250 nan 0.000 0.452 413 Y N 1.393 121.723 120.300 0.050 0.000 2.470 413 Y HA 0.148 4.698 4.550 -0.000 0.000 0.302 413 Y C 1.242 177.135 175.900 -0.013 0.000 1.194 413 Y CA 0.299 58.404 58.100 0.008 0.000 1.271 413 Y CB 0.425 38.792 38.460 -0.156 0.000 1.092 413 Y HN 0.019 nan 8.280 nan 0.000 0.513 414 K N -0.195 120.251 120.400 0.077 0.000 2.323 414 K HA -0.026 4.294 4.320 -0.000 0.000 0.197 414 K C 0.751 177.367 176.600 0.027 0.000 1.043 414 K CA -0.019 56.289 56.287 0.035 0.000 0.997 414 K CB 0.156 32.673 32.500 0.028 0.000 0.807 414 K HN 0.225 nan 8.250 nan 0.000 0.497 415 N N 1.104 119.826 118.700 0.036 0.000 2.441 415 N HA -0.075 4.665 4.740 -0.000 0.000 0.251 415 N C 0.922 176.372 175.510 -0.099 0.000 1.242 415 N CA 0.150 53.181 53.050 -0.032 0.000 0.898 415 N CB 1.032 39.486 38.487 -0.055 0.000 1.100 415 N HN 0.051 nan 8.380 nan 0.000 0.443 416 S N 3.216 118.827 115.700 -0.148 0.000 2.402 416 S HA -0.240 4.230 4.470 -0.000 0.000 0.233 416 S C 1.716 176.070 174.600 -0.410 0.000 1.030 416 S CA 1.225 59.292 58.200 -0.221 0.000 1.003 416 S CB -0.215 62.878 63.200 -0.179 0.000 0.813 416 S HN 0.780 nan 8.310 nan 0.000 0.477 417 K N 0.544 120.673 120.400 -0.452 0.000 2.160 417 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 417 K C 0.335 176.450 176.600 -0.809 0.000 1.047 417 K CA 1.406 57.282 56.287 -0.685 0.000 0.930 417 K CB -0.210 31.773 32.500 -0.860 0.000 0.720 417 K HN 0.588 nan 8.250 nan 0.000 0.450 418 Y N -0.276 119.908 120.300 -0.193 0.000 2.720 418 Y HA 0.215 4.765 4.550 -0.000 0.000 0.268 418 Y C -0.630 175.345 175.900 0.125 0.000 1.142 418 Y CA -0.603 57.503 58.100 0.011 0.000 1.193 418 Y CB -0.237 38.157 38.460 -0.111 0.000 1.176 418 Y HN 0.177 nan 8.280 nan 0.000 0.542 419 H N -1.232 117.872 119.070 0.058 0.000 2.822 419 H HA -0.190 4.366 4.556 -0.000 0.000 0.295 419 H C 1.753 177.110 175.328 0.049 0.000 1.151 419 H CA 0.748 56.822 56.048 0.042 0.000 1.151 419 H CB -1.485 28.305 29.762 0.047 0.000 1.343 419 H HN 0.597 nan 8.280 nan 0.000 0.382 420 G N -0.240 108.617 108.800 0.095 0.000 2.361 420 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.294 420 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.294 420 G C 1.222 176.149 174.900 0.045 0.000 1.004 420 G CA 1.170 46.306 45.100 0.060 0.000 0.870 420 G HN 1.135 nan 8.290 nan 0.000 0.510 421 V N -1.707 118.253 119.914 0.077 0.000 2.913 421 V HA -0.048 4.072 4.120 -0.000 0.000 0.260 421 V C 2.611 178.589 176.094 -0.194 0.000 1.098 421 V CA 2.313 64.619 62.300 0.010 0.000 1.121 421 V CB -0.467 31.407 31.823 0.086 0.000 0.714 421 V HN 1.106 nan 8.190 nan 0.000 0.487 422 S N 0.442 115.911 115.700 -0.386 0.000 2.515 422 S HA 0.073 4.543 4.470 -0.000 0.000 0.231 422 S C 1.655 176.128 174.600 -0.212 0.000 0.987 422 S CA 1.246 59.019 58.200 -0.711 0.000 0.936 422 S CB -0.633 62.143 63.200 -0.706 0.000 0.766 422 S HN 0.610 nan 8.310 nan 0.000 0.528 423 L N 0.506 121.674 121.223 -0.092 0.000 2.509 423 L HA 0.343 4.683 4.340 -0.000 0.000 0.222 423 L C 0.748 177.626 176.870 0.014 0.000 1.123 423 L CA 0.027 54.857 54.840 -0.017 0.000 0.856 423 L CB -0.293 41.763 42.059 -0.005 0.000 0.985 423 L HN 0.251 nan 8.230 nan 0.000 0.456 424 L N 0.508 121.752 121.223 0.034 0.000 2.461 424 L HA 0.010 4.350 4.340 -0.000 0.000 0.272 424 L C 0.026 176.944 176.870 0.080 0.000 1.197 424 L CA 0.121 55.005 54.840 0.073 0.000 0.836 424 L CB 0.307 42.436 42.059 0.116 0.000 1.105 424 L HN 0.159 nan 8.230 nan 0.000 0.477 425 N N 3.438 122.157 118.700 0.032 0.000 2.434 425 N HA 0.259 4.999 4.740 -0.000 0.000 0.272 425 N C -2.318 173.135 175.510 -0.095 0.000 1.040 425 N CA -1.072 51.953 53.050 -0.042 0.000 0.956 425 N CB 0.831 39.297 38.487 -0.035 0.000 1.108 425 N HN 0.384 nan 8.380 nan 0.000 0.481 426 P HA 0.148 nan 4.420 nan 0.000 0.269 426 P C -2.627 174.603 177.300 -0.118 0.000 1.215 426 P CA -0.952 61.806 63.100 -0.570 0.000 0.780 426 P CB 0.019 30.930 31.700 -1.314 0.000 0.898 427 P HA 0.041 nan 4.420 nan 0.000 0.271 427 P C 0.900 178.355 177.300 0.259 0.000 1.216 427 P CA 0.057 63.295 63.100 0.230 0.000 0.771 427 P CB 0.316 32.236 31.700 0.367 0.000 0.864 428 E N 0.976 121.273 120.200 0.161 0.000 2.208 428 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 428 E C -0.027 176.715 176.600 0.238 0.000 0.988 428 E CA 0.744 57.223 56.400 0.132 0.000 0.828 428 E CB -0.254 29.490 29.700 0.072 0.000 0.763 428 E HN 0.441 nan 8.360 nan 0.000 0.478 429 T N -1.863 112.823 114.554 0.220 0.000 2.843 429 T HA 0.453 4.802 4.350 -0.000 0.000 0.302 429 T C 0.416 175.102 174.700 -0.024 0.000 1.232 429 T CA -0.864 61.315 62.100 0.132 0.000 1.009 429 T CB 1.426 70.344 68.868 0.083 0.000 1.254 429 T HN 0.030 nan 8.240 nan 0.000 0.504 430 L N -0.044 121.060 121.223 -0.199 0.000 2.575 430 L HA 0.337 4.677 4.340 -0.000 0.000 0.228 430 L C 0.072 176.778 176.870 -0.272 0.000 1.075 430 L CA -0.212 54.407 54.840 -0.367 0.000 0.867 430 L CB -0.322 41.467 42.059 -0.451 0.000 1.097 430 L HN 0.865 nan 8.230 nan 0.000 0.485 431 N N 1.049 119.677 118.700 -0.121 0.000 2.648 431 N HA -0.154 4.586 4.740 -0.000 0.000 0.265 431 N C -0.724 174.735 175.510 -0.084 0.000 1.100 431 N CA 0.048 53.060 53.050 -0.063 0.000 0.715 431 N CB -1.110 37.374 38.487 -0.005 0.000 0.881 431 N HN 0.207 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.169 121.223 -0.090 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 432 L CB 0.000 41.984 42.059 -0.126 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502