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 1e9h_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 0.000 176.081 176.094 -0.022 0.000 1.182 175 V CA 0.000 62.306 62.300 0.009 0.000 1.235 175 V CB 0.000 31.862 31.823 0.064 0.000 1.184 176 P HA 0.460 nan 4.420 nan 0.000 0.269 176 P C 0.163 177.282 177.300 -0.302 0.000 1.857 176 P CA -0.070 62.691 63.100 -0.566 0.000 1.213 176 P CB 0.523 31.768 31.700 -0.758 0.000 1.702 177 D N -0.896 119.418 120.400 -0.142 0.000 2.333 177 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 177 D C 0.390 176.480 176.300 -0.352 0.000 0.984 177 D CA 0.956 54.803 54.000 -0.256 0.000 0.873 177 D CB 0.261 40.849 40.800 -0.353 0.000 0.935 177 D HN 0.319 nan 8.370 nan 0.000 0.521 178 Y N -0.634 119.724 120.300 0.097 0.000 2.500 178 Y HA 0.108 4.658 4.550 -0.000 0.000 0.246 178 Y C 1.723 177.745 175.900 0.203 0.000 1.146 178 Y CA -0.315 57.860 58.100 0.124 0.000 1.230 178 Y CB 0.087 38.603 38.460 0.093 0.000 1.214 178 Y HN -0.083 nan 8.280 nan 0.000 0.526 179 H N 0.699 119.856 119.070 0.146 0.000 2.292 179 H HA -0.179 4.377 4.556 -0.000 0.000 0.292 179 H C 1.798 177.222 175.328 0.160 0.000 1.100 179 H CA 2.171 58.296 56.048 0.129 0.000 1.238 179 H CB 0.070 29.880 29.762 0.081 0.000 1.355 179 H HN 0.155 nan 8.280 nan 0.000 0.484 180 E N 0.224 120.585 120.200 0.268 0.000 2.152 180 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 180 E C 1.856 178.593 176.600 0.228 0.000 0.983 180 E CA 0.759 57.297 56.400 0.230 0.000 0.818 180 E CB -0.192 29.599 29.700 0.152 0.000 0.758 180 E HN 0.544 nan 8.360 nan 0.000 0.467 181 D N 0.287 120.811 120.400 0.207 0.000 2.178 181 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 181 D C 2.065 178.495 176.300 0.217 0.000 0.974 181 D CA 0.643 54.762 54.000 0.198 0.000 0.841 181 D CB -0.011 40.920 40.800 0.219 0.000 0.953 181 D HN 0.247 nan 8.370 nan 0.000 0.478 182 I N 0.035 120.740 120.570 0.225 0.000 2.333 182 I HA -0.207 3.963 4.170 -0.000 0.000 0.246 182 I C 2.386 178.615 176.117 0.186 0.000 1.106 182 I CA 0.680 62.097 61.300 0.194 0.000 1.411 182 I CB -0.227 37.850 38.000 0.128 0.000 1.082 182 I HN -0.000 nan 8.210 nan 0.000 0.420 183 H N 0.936 120.083 119.070 0.129 0.000 2.387 183 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 183 H C 2.195 177.644 175.328 0.203 0.000 1.090 183 H CA 2.231 58.375 56.048 0.160 0.000 1.332 183 H CB -0.099 29.775 29.762 0.187 0.000 1.386 183 H HN 0.081 nan 8.280 nan 0.000 0.516 184 T N -0.447 114.197 114.554 0.150 0.000 2.737 184 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 184 T C 1.514 176.278 174.700 0.107 0.000 1.038 184 T CA 1.349 63.508 62.100 0.098 0.000 1.144 184 T CB -0.604 68.356 68.868 0.153 0.000 0.866 184 T HN 0.417 nan 8.240 nan 0.000 0.434 185 Y N 1.792 122.112 120.300 0.033 0.000 2.224 185 Y HA -0.019 4.531 4.550 0.000 0.000 0.289 185 Y C 1.910 177.820 175.900 0.017 0.000 1.146 185 Y CA 0.952 59.067 58.100 0.026 0.000 1.182 185 Y CB -0.537 37.939 38.460 0.027 0.000 0.983 185 Y HN 0.153 nan 8.280 nan 0.000 0.524 186 L N -0.640 120.530 121.223 -0.089 0.000 2.141 186 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 186 L C 2.582 179.471 176.870 0.032 0.000 1.094 186 L CA 0.903 55.653 54.840 -0.150 0.000 0.763 186 L CB -0.520 41.381 42.059 -0.263 0.000 0.908 186 L HN 0.023 nan 8.230 nan 0.000 0.437 187 R N 0.260 120.792 120.500 0.052 0.000 2.120 187 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 187 R C 2.046 178.339 176.300 -0.011 0.000 1.123 187 R CA 1.180 57.303 56.100 0.038 0.000 0.975 187 R CB -0.266 29.985 30.300 -0.082 0.000 0.866 187 R HN 0.507 nan 8.270 nan 0.000 0.446 188 E N -0.293 119.867 120.200 -0.067 0.000 2.076 188 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 188 E C 1.729 178.257 176.600 -0.119 0.000 0.979 188 E CA 0.592 56.946 56.400 -0.076 0.000 0.807 188 E CB 0.195 29.855 29.700 -0.066 0.000 0.761 188 E HN 0.043 nan 8.360 nan 0.000 0.454 189 M N 1.165 120.622 119.600 -0.239 0.000 2.132 189 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 189 M C 2.216 178.470 176.300 -0.077 0.000 1.065 189 M CA 1.547 56.715 55.300 -0.219 0.000 1.122 189 M CB -1.166 31.201 32.600 -0.388 0.000 1.365 189 M HN 0.245 nan 8.290 nan 0.000 0.411 190 E N 0.258 120.453 120.200 -0.008 0.000 2.209 190 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 190 E C 1.742 178.362 176.600 0.033 0.000 0.993 190 E CA 1.496 57.933 56.400 0.062 0.000 0.819 190 E CB -0.355 29.446 29.700 0.168 0.000 0.745 190 E HN 0.287 nan 8.360 nan 0.000 0.477 191 V N 1.107 121.027 119.914 0.010 0.000 2.535 191 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 191 V C 2.203 178.298 176.094 0.002 0.000 1.045 191 V CA 1.770 64.075 62.300 0.009 0.000 1.058 191 V CB -0.284 31.542 31.823 0.006 0.000 0.689 191 V HN 0.222 nan 8.190 nan 0.000 0.461 192 K N -0.947 119.445 120.400 -0.012 0.000 2.288 192 K HA -0.076 4.244 4.320 -0.000 0.000 0.201 192 K C 1.921 178.517 176.600 -0.005 0.000 1.048 192 K CA 1.297 57.577 56.287 -0.012 0.000 0.956 192 K CB -0.204 32.282 32.500 -0.023 0.000 0.746 192 K HN 0.426 nan 8.250 nan 0.000 0.461 193 C N 0.875 120.174 119.300 -0.002 0.000 2.735 193 C HA 0.083 4.543 4.460 -0.000 0.000 0.271 193 C C 1.011 176.018 174.990 0.028 0.000 1.281 193 C CA -0.721 58.303 59.018 0.011 0.000 1.719 193 C CB -0.424 27.323 27.740 0.012 0.000 2.024 193 C HN 0.347 nan 8.230 nan 0.000 0.566 194 K N 2.952 123.371 120.400 0.031 0.000 2.524 194 K HA 0.054 4.374 4.320 -0.000 0.000 0.279 194 K C -2.020 174.605 176.600 0.042 0.000 0.993 194 K CA -0.132 56.181 56.287 0.043 0.000 1.030 194 K CB 0.388 32.910 32.500 0.037 0.000 0.891 194 K HN 0.219 nan 8.250 nan 0.000 0.488 195 P HA 0.115 nan 4.420 nan 0.000 0.278 195 P C -1.319 176.036 177.300 0.092 0.000 1.266 195 P CA -0.596 62.544 63.100 0.067 0.000 0.807 195 P CB 0.678 32.433 31.700 0.091 0.000 1.094 196 K N 0.543 121.010 120.400 0.112 0.000 2.382 196 K HA 0.097 4.417 4.320 -0.000 0.000 0.286 196 K C 1.293 177.985 176.600 0.154 0.000 1.062 196 K CA -0.263 56.095 56.287 0.118 0.000 1.000 196 K CB -0.079 32.489 32.500 0.113 0.000 0.954 196 K HN 0.084 nan 8.250 nan 0.000 0.470 197 V N 3.359 123.305 119.914 0.054 0.000 2.363 197 V HA -0.249 3.871 4.120 -0.000 0.000 0.254 197 V C 1.358 177.414 176.094 -0.063 0.000 1.074 197 V CA 2.139 64.433 62.300 -0.010 0.000 1.069 197 V CB -0.515 31.276 31.823 -0.054 0.000 0.659 197 V HN 0.958 nan 8.190 nan 0.000 0.455 198 G N -1.423 107.351 108.800 -0.043 0.000 4.959 198 G HA2 0.354 4.314 3.960 -0.000 0.000 0.297 198 G HA3 0.354 4.314 3.960 -0.000 0.000 0.297 198 G C 0.358 175.222 174.900 -0.061 0.000 1.351 198 G CA 0.142 45.182 45.100 -0.100 0.000 1.016 198 G HN 0.539 nan 8.290 nan 0.000 0.592 199 Y N -0.993 119.296 120.300 -0.019 0.000 2.337 199 Y HA 0.173 4.724 4.550 0.000 0.000 0.293 199 Y C 2.213 178.106 175.900 -0.012 0.000 1.123 199 Y CA 0.723 58.813 58.100 -0.017 0.000 1.201 199 Y CB -0.253 38.199 38.460 -0.014 0.000 1.011 199 Y HN 0.243 nan 8.280 nan 0.000 0.545 200 M N 1.963 121.255 119.600 -0.515 0.000 2.080 200 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 200 M C 2.386 178.632 176.300 -0.089 0.000 1.068 200 M CA 1.919 57.047 55.300 -0.287 0.000 1.109 200 M CB -0.637 31.713 32.600 -0.417 0.000 1.342 200 M HN 0.311 nan 8.290 nan 0.000 0.405 201 K N 0.196 120.532 120.400 -0.107 0.000 2.228 201 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 201 K C 1.322 177.912 176.600 -0.017 0.000 1.045 201 K CA 1.563 57.816 56.287 -0.056 0.000 0.931 201 K CB -0.294 32.170 32.500 -0.060 0.000 0.727 201 K HN 0.444 nan 8.250 nan 0.000 0.458 202 K N 0.397 120.803 120.400 0.010 0.000 2.367 202 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 202 K C 0.279 176.906 176.600 0.045 0.000 1.027 202 K CA -0.082 56.223 56.287 0.029 0.000 1.075 202 K CB 0.486 33.010 32.500 0.039 0.000 0.845 202 K HN 0.184 nan 8.250 nan 0.000 0.529 203 Q N 1.724 121.565 119.800 0.068 0.000 2.296 203 Q HA 0.053 4.393 4.340 -0.000 0.000 0.262 203 Q C -1.605 174.420 176.000 0.042 0.000 0.981 203 Q CA -1.116 54.732 55.803 0.076 0.000 0.905 203 Q CB 1.130 29.942 28.738 0.125 0.000 1.186 203 Q HN 0.087 nan 8.270 nan 0.000 0.399 204 P HA -0.097 nan 4.420 nan 0.000 0.222 204 P C 0.409 177.722 177.300 0.023 0.000 1.153 204 P CA 0.967 64.080 63.100 0.021 0.000 0.798 204 P CB 0.654 32.364 31.700 0.016 0.000 0.796 205 D N -0.112 120.307 120.400 0.032 0.000 2.470 205 D HA 0.068 4.708 4.640 -0.000 0.000 0.238 205 D C 1.104 177.427 176.300 0.037 0.000 1.054 205 D CA -0.027 53.992 54.000 0.031 0.000 0.896 205 D CB 0.149 40.968 40.800 0.033 0.000 1.118 205 D HN 0.180 nan 8.370 nan 0.000 0.497 206 I N -0.290 120.312 120.570 0.052 0.000 2.676 206 I HA 0.578 4.748 4.170 -0.000 0.000 0.309 206 I C -0.031 176.116 176.117 0.051 0.000 0.990 206 I CA -0.640 60.696 61.300 0.059 0.000 1.168 206 I CB 1.886 39.938 38.000 0.087 0.000 1.343 206 I HN -0.108 nan 8.210 nan 0.000 0.482 207 T N -0.489 114.092 114.554 0.044 0.000 2.910 207 T HA 0.371 4.721 4.350 -0.000 0.000 0.287 207 T C 0.577 175.295 174.700 0.030 0.000 1.050 207 T CA -0.834 61.280 62.100 0.024 0.000 1.011 207 T CB 1.450 70.327 68.868 0.016 0.000 1.195 207 T HN 0.618 nan 8.240 nan 0.000 0.540 208 N N 0.583 119.286 118.700 0.005 0.000 2.188 208 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 208 N C 2.074 177.613 175.510 0.047 0.000 1.018 208 N CA 1.420 54.477 53.050 0.013 0.000 0.858 208 N CB -0.636 37.843 38.487 -0.013 0.000 0.989 208 N HN 0.657 nan 8.380 nan 0.000 0.426 209 S N 0.865 116.588 115.700 0.038 0.000 2.359 209 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 209 S C 1.974 176.613 174.600 0.064 0.000 1.035 209 S CA 1.072 59.301 58.200 0.049 0.000 1.018 209 S CB -0.077 63.139 63.200 0.027 0.000 0.876 209 S HN 0.222 nan 8.310 nan 0.000 0.448 210 M N 0.546 120.180 119.600 0.057 0.000 2.175 210 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 210 M C 2.470 178.821 176.300 0.085 0.000 1.063 210 M CA 1.546 56.884 55.300 0.062 0.000 1.119 210 M CB -0.369 32.264 32.600 0.055 0.000 1.377 210 M HN 0.353 nan 8.290 nan 0.000 0.415 211 R N 0.864 121.422 120.500 0.096 0.000 2.066 211 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 211 R C 2.201 178.573 176.300 0.121 0.000 1.131 211 R CA 1.639 57.811 56.100 0.119 0.000 0.955 211 R CB -0.323 30.055 30.300 0.129 0.000 0.851 211 R HN 0.318 nan 8.270 nan 0.000 0.432 212 A N 1.460 124.349 122.820 0.116 0.000 1.892 212 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 212 A C 2.203 179.869 177.584 0.137 0.000 1.188 212 A CA 1.794 53.910 52.037 0.131 0.000 0.631 212 A CB -0.653 18.448 19.000 0.169 0.000 0.822 212 A HN 0.420 nan 8.150 nan 0.000 0.447 213 I N -0.920 119.728 120.570 0.131 0.000 2.264 213 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 213 I C 2.413 178.639 176.117 0.181 0.000 1.111 213 I CA 1.179 62.561 61.300 0.137 0.000 1.382 213 I CB -0.303 37.753 38.000 0.093 0.000 1.060 213 I HN 0.403 nan 8.210 nan 0.000 0.418 214 L N 0.432 121.759 121.223 0.173 0.000 2.027 214 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 214 L C 2.350 179.391 176.870 0.284 0.000 1.074 214 L CA 1.802 56.787 54.840 0.242 0.000 0.745 214 L CB -0.403 41.768 42.059 0.186 0.000 0.898 214 L HN -0.032 nan 8.230 nan 0.000 0.433 215 V N -0.258 119.761 119.914 0.176 0.000 2.453 215 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 215 V C 2.335 178.491 176.094 0.103 0.000 1.048 215 V CA 1.657 64.023 62.300 0.111 0.000 1.049 215 V CB -0.780 31.073 31.823 0.050 0.000 0.672 215 V HN 0.506 nan 8.190 nan 0.000 0.457 216 D N -0.760 119.718 120.400 0.131 0.000 2.123 216 D HA -0.268 4.372 4.640 -0.000 0.000 0.196 216 D C 1.878 178.279 176.300 0.169 0.000 0.992 216 D CA 1.625 55.699 54.000 0.123 0.000 0.833 216 D CB -0.224 40.660 40.800 0.140 0.000 0.954 216 D HN 0.567 nan 8.370 nan 0.000 0.455 217 W N 0.795 122.127 121.300 0.054 0.000 2.388 217 W HA 0.014 4.674 4.660 -0.000 0.000 0.294 217 W C 1.907 178.468 176.519 0.071 0.000 1.212 217 W CA 0.949 58.331 57.345 0.062 0.000 1.271 217 W CB -0.455 29.042 29.460 0.063 0.000 1.126 217 W HN -0.010 nan 8.180 nan 0.000 0.535 218 L N 0.010 121.173 121.223 -0.100 0.000 2.201 218 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 218 L C 2.204 178.953 176.870 -0.201 0.000 1.105 218 L CA 0.916 55.580 54.840 -0.294 0.000 0.775 218 L CB -0.996 41.020 42.059 -0.071 0.000 0.913 218 L HN -0.128 nan 8.230 nan 0.000 0.440 219 V N 0.680 120.541 119.914 -0.089 0.000 2.261 219 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 219 V C 2.434 178.497 176.094 -0.052 0.000 1.047 219 V CA 2.231 64.508 62.300 -0.038 0.000 1.015 219 V CB -0.699 31.133 31.823 0.015 0.000 0.642 219 V HN 0.626 nan 8.190 nan 0.000 0.446 220 E N 0.189 120.347 120.200 -0.070 0.000 2.204 220 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 220 E C 2.110 178.645 176.600 -0.108 0.000 0.989 220 E CA 1.325 57.692 56.400 -0.056 0.000 0.824 220 E CB -0.433 29.264 29.700 -0.005 0.000 0.756 220 E HN 0.441 nan 8.360 nan 0.000 0.477 221 V N 1.770 121.519 119.914 -0.274 0.000 2.307 221 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 221 V C 2.505 178.580 176.094 -0.030 0.000 1.045 221 V CA 1.997 64.151 62.300 -0.243 0.000 1.024 221 V CB -0.818 30.630 31.823 -0.625 0.000 0.651 221 V HN 0.525 nan 8.190 nan 0.000 0.449 222 G N -0.761 108.002 108.800 -0.061 0.000 2.443 222 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 222 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 222 G C 1.492 176.428 174.900 0.060 0.000 1.131 222 G CA 0.925 46.041 45.100 0.025 0.000 0.775 222 G HN 0.520 nan 8.290 nan 0.000 0.547 223 E N 0.449 120.666 120.200 0.029 0.000 2.076 223 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 223 E C 2.275 178.879 176.600 0.007 0.000 0.979 223 E CA 1.022 57.438 56.400 0.026 0.000 0.807 223 E CB -0.146 29.563 29.700 0.015 0.000 0.761 223 E HN 0.388 nan 8.360 nan 0.000 0.454 224 E N -1.145 119.053 120.200 -0.003 0.000 2.150 224 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 224 E C 0.761 177.217 176.600 -0.240 0.000 0.985 224 E CA 1.057 57.389 56.400 -0.113 0.000 0.814 224 E CB -0.132 29.492 29.700 -0.127 0.000 0.752 224 E HN 0.395 nan 8.360 nan 0.000 0.466 225 Y N 0.153 120.418 120.300 -0.058 0.000 2.485 225 Y HA 0.294 4.844 4.550 0.000 0.000 0.260 225 Y C -0.188 175.701 175.900 -0.018 0.000 1.173 225 Y CA -0.013 58.056 58.100 -0.052 0.000 1.252 225 Y CB 0.270 38.674 38.460 -0.093 0.000 1.123 225 Y HN -0.156 nan 8.280 nan 0.000 0.524 226 K N 0.469 120.924 120.400 0.091 0.000 3.150 226 K HA -0.194 4.126 4.320 -0.000 0.000 0.267 226 K C -0.795 175.866 176.600 0.103 0.000 1.028 226 K CA 0.213 56.543 56.287 0.072 0.000 0.753 226 K CB -2.094 30.431 32.500 0.043 0.000 1.288 226 K HN 0.316 nan 8.250 nan 0.000 0.473 227 L N 0.797 122.088 121.223 0.114 0.000 2.421 227 L HA 0.225 4.565 4.340 -0.000 0.000 0.263 227 L C 1.227 178.158 176.870 0.102 0.000 1.122 227 L CA -1.024 53.883 54.840 0.111 0.000 0.804 227 L CB 0.584 42.707 42.059 0.108 0.000 1.150 227 L HN 0.149 nan 8.230 nan 0.000 0.457 228 Q N 1.037 120.895 119.800 0.097 0.000 2.421 228 Q HA 0.037 4.377 4.340 -0.000 0.000 0.255 228 Q C 0.577 176.645 176.000 0.113 0.000 1.013 228 Q CA 0.004 55.866 55.803 0.098 0.000 0.895 228 Q CB 0.574 29.359 28.738 0.078 0.000 1.271 228 Q HN 0.453 nan 8.270 nan 0.000 0.460 229 N N 1.427 120.209 118.700 0.137 0.000 2.309 229 N HA -0.171 4.569 4.740 -0.000 0.000 0.182 229 N C 1.347 176.967 175.510 0.183 0.000 1.018 229 N CA 0.761 53.917 53.050 0.177 0.000 0.876 229 N CB 0.152 38.763 38.487 0.206 0.000 0.972 229 N HN 0.531 nan 8.380 nan 0.000 0.434 230 E N 0.656 120.909 120.200 0.088 0.000 2.153 230 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 230 E C 1.351 177.991 176.600 0.066 0.000 0.988 230 E CA 1.311 57.731 56.400 0.035 0.000 0.811 230 E CB -0.319 29.387 29.700 0.010 0.000 0.746 230 E HN 0.228 nan 8.360 nan 0.000 0.466 231 T N 1.016 115.616 114.554 0.076 0.000 2.904 231 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 231 T C 1.747 176.454 174.700 0.012 0.000 1.059 231 T CA 0.824 62.955 62.100 0.052 0.000 1.137 231 T CB -0.179 68.735 68.868 0.078 0.000 0.879 231 T HN 0.164 nan 8.240 nan 0.000 0.467 232 L N 0.200 121.457 121.223 0.056 0.000 2.005 232 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 232 L C 2.488 179.331 176.870 -0.045 0.000 1.072 232 L CA 1.848 56.691 54.840 0.007 0.000 0.744 232 L CB -0.343 41.734 42.059 0.031 0.000 0.895 232 L HN 0.292 nan 8.230 nan 0.000 0.433 233 H N -0.292 118.731 119.070 -0.080 0.000 2.353 233 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 233 H C 2.215 177.426 175.328 -0.195 0.000 1.090 233 H CA 1.784 57.771 56.048 -0.101 0.000 1.327 233 H CB -0.210 29.509 29.762 -0.072 0.000 1.383 233 H HN 0.252 nan 8.280 nan 0.000 0.508 234 L N -0.337 120.796 121.223 -0.150 0.000 1.976 234 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 234 L C 2.778 179.133 176.870 -0.858 0.000 1.071 234 L CA 1.069 55.595 54.840 -0.523 0.000 0.746 234 L CB -0.727 41.024 42.059 -0.513 0.000 0.890 234 L HN 0.359 nan 8.230 nan 0.000 0.432 235 A N -0.120 122.358 122.820 -0.570 0.000 1.915 235 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 235 A C 2.285 179.741 177.584 -0.213 0.000 1.198 235 A CA 2.485 54.302 52.037 -0.367 0.000 0.647 235 A CB -1.136 17.778 19.000 -0.144 0.000 0.825 235 A HN 0.257 nan 8.150 nan 0.000 0.456 236 V N 1.266 121.085 119.914 -0.158 0.000 2.407 236 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 236 V C 2.501 178.575 176.094 -0.034 0.000 1.055 236 V CA 2.082 64.342 62.300 -0.067 0.000 1.049 236 V CB -1.084 30.692 31.823 -0.078 0.000 0.662 236 V HN 0.805 nan 8.190 nan 0.000 0.455 237 N N -0.067 118.576 118.700 -0.095 0.000 2.120 237 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 237 N C 1.962 177.547 175.510 0.125 0.000 1.024 237 N CA 1.770 54.818 53.050 -0.005 0.000 0.852 237 N CB -0.160 38.302 38.487 -0.041 0.000 1.003 237 N HN 0.489 nan 8.380 nan 0.000 0.424 238 Y N 1.428 121.708 120.300 -0.033 0.000 2.200 238 Y HA 0.003 4.553 4.550 0.000 0.000 0.290 238 Y C 2.488 178.380 175.900 -0.013 0.000 1.137 238 Y CA 0.178 58.250 58.100 -0.047 0.000 1.163 238 Y CB -0.830 37.574 38.460 -0.095 0.000 0.988 238 Y HN 0.039 nan 8.280 nan 0.000 0.518 239 I N 0.088 120.748 120.570 0.149 0.000 2.142 239 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 239 I C 1.965 178.126 176.117 0.073 0.000 1.078 239 I CA 1.729 63.090 61.300 0.103 0.000 1.343 239 I CB -0.391 37.658 38.000 0.083 0.000 1.046 239 I HN 0.084 nan 8.210 nan 0.000 0.405 240 D N 0.547 120.983 120.400 0.059 0.000 2.178 240 D HA -0.147 4.492 4.640 -0.000 0.000 0.201 240 D C 2.332 178.541 176.300 -0.152 0.000 0.980 240 D CA 1.114 55.105 54.000 -0.016 0.000 0.842 240 D CB -0.200 40.691 40.800 0.152 0.000 0.948 240 D HN 0.301 nan 8.370 nan 0.000 0.472 241 R N -0.770 119.720 120.500 -0.017 0.000 2.093 241 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 241 R C 2.116 178.376 176.300 -0.066 0.000 1.101 241 R CA 0.354 56.434 56.100 -0.033 0.000 0.979 241 R CB -0.241 30.080 30.300 0.035 0.000 0.877 241 R HN 0.121 nan 8.270 nan 0.000 0.441 242 F N 1.150 121.011 119.950 -0.150 0.000 2.146 242 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 242 F C 1.537 177.211 175.800 -0.210 0.000 1.096 242 F CA 1.307 59.216 58.000 -0.151 0.000 1.275 242 F CB 0.037 38.969 39.000 -0.113 0.000 1.008 242 F HN -0.104 nan 8.300 nan 0.000 0.480 243 L N -0.790 120.302 121.223 -0.218 0.000 2.610 243 L HA -0.050 4.290 4.340 -0.000 0.000 0.232 243 L C 2.030 178.474 176.870 -0.710 0.000 1.149 243 L CA 0.309 54.886 54.840 -0.439 0.000 0.872 243 L CB -0.686 41.103 42.059 -0.450 0.000 0.992 243 L HN 0.061 nan 8.230 nan 0.000 0.447 244 S N -0.586 114.773 115.700 -0.569 0.000 2.470 244 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 244 S C 1.823 176.303 174.600 -0.199 0.000 1.006 244 S CA 1.157 59.146 58.200 -0.352 0.000 0.934 244 S CB 0.179 63.259 63.200 -0.199 0.000 0.778 244 S HN 0.607 nan 8.310 nan 0.000 0.517 245 S N -0.594 114.947 115.700 -0.264 0.000 2.733 245 S HA 0.427 4.897 4.470 -0.000 0.000 0.247 245 S C 0.100 174.532 174.600 -0.280 0.000 1.043 245 S CA -0.499 57.567 58.200 -0.224 0.000 1.066 245 S CB 0.290 63.365 63.200 -0.208 0.000 1.045 245 S HN 0.108 nan 8.310 nan 0.000 0.586 246 M N 3.088 122.462 119.600 -0.378 0.000 2.204 246 M HA 0.444 4.924 4.480 -0.000 0.000 0.293 246 M C -0.760 175.422 176.300 -0.198 0.000 0.994 246 M CA -0.318 54.761 55.300 -0.368 0.000 0.925 246 M CB 1.760 33.911 32.600 -0.749 0.000 1.577 246 M HN 0.297 nan 8.290 nan 0.000 0.439 247 S N 2.401 118.041 115.700 -0.099 0.000 2.523 247 S HA 0.742 5.212 4.470 -0.000 0.000 0.275 247 S C -0.136 174.466 174.600 0.004 0.000 1.281 247 S CA -0.701 57.485 58.200 -0.024 0.000 1.050 247 S CB 1.103 64.298 63.200 -0.007 0.000 0.937 247 S HN 0.492 nan 8.310 nan 0.000 0.492 248 V N 3.691 123.632 119.914 0.045 0.000 2.680 248 V HA 0.417 4.537 4.120 -0.000 0.000 0.309 248 V C 0.027 176.160 176.094 0.065 0.000 1.052 248 V CA -1.020 61.324 62.300 0.073 0.000 0.908 248 V CB 1.640 33.534 31.823 0.117 0.000 1.001 248 V HN 0.894 nan 8.190 nan 0.000 0.431 249 L N 4.032 125.291 121.223 0.061 0.000 2.395 249 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 249 L C 1.968 178.874 176.870 0.060 0.000 1.133 249 L CA -0.415 54.456 54.840 0.053 0.000 0.812 249 L CB 0.854 42.941 42.059 0.047 0.000 1.125 249 L HN 0.827 nan 8.230 nan 0.000 0.452 250 R N 1.681 122.211 120.500 0.050 0.000 2.211 250 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 250 R C 1.328 177.659 176.300 0.052 0.000 1.144 250 R CA 1.483 57.611 56.100 0.048 0.000 0.992 250 R CB -0.623 29.697 30.300 0.033 0.000 0.869 250 R HN 0.826 nan 8.270 nan 0.000 0.462 251 G N 0.415 109.249 108.800 0.058 0.000 2.813 251 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.209 251 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.209 251 G C 1.101 176.094 174.900 0.155 0.000 1.150 251 G CA -0.155 44.989 45.100 0.074 0.000 0.785 251 G HN 0.116 nan 8.290 nan 0.000 0.535 252 K N -0.274 120.202 120.400 0.126 0.000 2.373 252 K HA 0.244 4.564 4.320 -0.000 0.000 0.200 252 K C 1.872 178.507 176.600 0.059 0.000 1.054 252 K CA -0.414 55.940 56.287 0.112 0.000 1.065 252 K CB 0.207 32.748 32.500 0.068 0.000 0.886 252 K HN 0.252 nan 8.250 nan 0.000 0.546 253 L N 2.243 123.513 121.223 0.078 0.000 2.043 253 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 253 L C 2.206 179.106 176.870 0.050 0.000 1.075 253 L CA 1.985 56.866 54.840 0.069 0.000 0.752 253 L CB -0.362 41.744 42.059 0.078 0.000 0.891 253 L HN 0.225 nan 8.230 nan 0.000 0.432 254 Q N -1.336 118.506 119.800 0.070 0.000 2.224 254 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 254 Q C 2.135 178.131 176.000 -0.006 0.000 0.970 254 Q CA 1.336 57.177 55.803 0.062 0.000 0.865 254 Q CB -0.072 28.694 28.738 0.047 0.000 0.922 254 Q HN 0.517 nan 8.270 nan 0.000 0.445 255 L N -0.244 120.828 121.223 -0.252 0.000 2.156 255 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 255 L C 1.946 178.619 176.870 -0.327 0.000 1.095 255 L CA 1.232 55.680 54.840 -0.654 0.000 0.770 255 L CB -0.357 41.100 42.059 -1.004 0.000 0.914 255 L HN -0.034 nan 8.230 nan 0.000 0.439 256 V N -0.162 119.622 119.914 -0.217 0.000 2.379 256 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 256 V C 2.584 178.584 176.094 -0.157 0.000 1.044 256 V CA 1.600 63.747 62.300 -0.255 0.000 1.036 256 V CB -1.426 30.284 31.823 -0.189 0.000 0.664 256 V HN 0.575 nan 8.190 nan 0.000 0.453 257 G N -0.439 108.350 108.800 -0.018 0.000 2.432 257 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 257 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 257 G C 1.666 176.633 174.900 0.112 0.000 1.135 257 G CA 1.525 46.677 45.100 0.087 0.000 0.767 257 G HN 0.478 nan 8.290 nan 0.000 0.550 258 T N 1.471 116.092 114.554 0.112 0.000 2.770 258 T HA 0.104 4.454 4.350 -0.000 0.000 0.263 258 T C 2.849 177.478 174.700 -0.118 0.000 1.039 258 T CA 1.296 63.473 62.100 0.127 0.000 1.142 258 T CB -0.309 68.671 68.868 0.187 0.000 0.868 258 T HN 0.343 nan 8.240 nan 0.000 0.435 259 A N 1.576 124.289 122.820 -0.179 0.000 1.902 259 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 259 A C 2.642 180.088 177.584 -0.230 0.000 1.181 259 A CA 1.795 53.680 52.037 -0.253 0.000 0.623 259 A CB -1.119 17.716 19.000 -0.275 0.000 0.818 259 A HN 0.494 nan 8.150 nan 0.000 0.443 260 A N -1.242 121.485 122.820 -0.155 0.000 1.940 260 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 260 A C 2.149 179.732 177.584 -0.002 0.000 1.176 260 A CA 2.247 54.274 52.037 -0.016 0.000 0.631 260 A CB -0.440 18.573 19.000 0.020 0.000 0.814 260 A HN 0.516 nan 8.150 nan 0.000 0.446 261 M N -0.915 118.631 119.600 -0.090 0.000 2.200 261 M HA 0.024 4.504 4.480 -0.000 0.000 0.265 261 M C 1.818 177.957 176.300 -0.270 0.000 1.066 261 M CA 1.281 56.527 55.300 -0.090 0.000 1.127 261 M CB -0.531 32.088 32.600 0.030 0.000 1.379 261 M HN 0.382 nan 8.290 nan 0.000 0.420 262 L N -0.398 120.425 121.223 -0.666 0.000 2.056 262 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 262 L C 1.935 178.628 176.870 -0.296 0.000 1.078 262 L CA 1.847 56.144 54.840 -0.906 0.000 0.749 262 L CB -0.782 40.676 42.059 -1.001 0.000 0.901 262 L HN 0.375 nan 8.230 nan 0.000 0.433 263 L N -0.482 120.641 121.223 -0.166 0.000 2.093 263 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 263 L C 2.691 179.657 176.870 0.161 0.000 1.085 263 L CA 1.071 55.898 54.840 -0.023 0.000 0.755 263 L CB -0.846 41.159 42.059 -0.090 0.000 0.904 263 L HN 0.404 nan 8.230 nan 0.000 0.435 264 A N -0.467 122.474 122.820 0.201 0.000 1.902 264 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 264 A C 2.480 180.176 177.584 0.186 0.000 1.181 264 A CA 2.134 54.289 52.037 0.197 0.000 0.623 264 A CB -0.551 18.445 19.000 -0.007 0.000 0.818 264 A HN 0.417 nan 8.150 nan 0.000 0.443 265 S N -0.152 115.621 115.700 0.122 0.000 2.368 265 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 265 S C 1.868 176.545 174.600 0.130 0.000 1.029 265 S CA 1.398 59.681 58.200 0.140 0.000 0.988 265 S CB -0.224 63.093 63.200 0.194 0.000 0.838 265 S HN 0.605 nan 8.310 nan 0.000 0.462 266 K N 0.007 120.475 120.400 0.114 0.000 2.209 266 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 266 K C 1.717 178.397 176.600 0.134 0.000 1.048 266 K CA 1.023 57.371 56.287 0.103 0.000 0.940 266 K CB -0.156 32.390 32.500 0.076 0.000 0.729 266 K HN 0.370 nan 8.250 nan 0.000 0.451 267 F N 1.154 121.133 119.950 0.047 0.000 2.188 267 F HA -0.050 4.477 4.527 -0.000 0.000 0.289 267 F C 2.227 178.049 175.800 0.037 0.000 1.082 267 F CA 1.131 59.163 58.000 0.055 0.000 1.282 267 F CB 0.250 39.311 39.000 0.102 0.000 1.060 267 F HN -0.144 nan 8.300 nan 0.000 0.493 268 E N 0.264 120.582 120.200 0.196 0.000 2.276 268 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 268 E C 0.329 176.931 176.600 0.004 0.000 0.983 268 E CA 0.257 56.704 56.400 0.079 0.000 0.861 268 E CB -0.091 29.726 29.700 0.196 0.000 0.817 268 E HN 0.193 nan 8.360 nan 0.000 0.485 269 E N 0.120 120.337 120.200 0.029 0.000 2.349 269 E HA 0.104 4.454 4.350 -0.000 0.000 0.265 269 E C 1.211 177.770 176.600 -0.069 0.000 1.064 269 E CA -0.078 56.328 56.400 0.010 0.000 0.886 269 E CB 1.049 30.792 29.700 0.071 0.000 1.036 269 E HN 0.182 nan 8.360 nan 0.000 0.413 270 I N 0.537 121.021 120.570 -0.142 0.000 2.400 270 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 270 I C 0.160 176.003 176.117 -0.456 0.000 1.109 270 I CA 0.819 61.902 61.300 -0.361 0.000 1.425 270 I CB 0.178 37.851 38.000 -0.544 0.000 1.094 270 I HN 0.328 nan 8.210 nan 0.000 0.425 271 Y N 2.583 122.904 120.300 0.034 0.000 2.805 271 Y HA 0.351 4.901 4.550 -0.000 0.000 0.339 271 Y C -2.291 173.647 175.900 0.064 0.000 1.012 271 Y CA -3.551 54.575 58.100 0.043 0.000 1.262 271 Y CB -0.094 38.389 38.460 0.039 0.000 1.100 271 Y HN -0.027 nan 8.280 nan 0.000 0.559 272 P HA 0.167 nan 4.420 nan 0.000 0.281 272 P C -2.518 174.896 177.300 0.189 0.000 1.252 272 P CA -1.301 61.907 63.100 0.179 0.000 0.778 272 P CB 1.041 32.832 31.700 0.151 0.000 0.895 273 P HA 0.011 nan 4.420 nan 0.000 0.266 273 P C 0.162 177.555 177.300 0.156 0.000 1.195 273 P CA 0.255 63.392 63.100 0.062 0.000 0.768 273 P CB 0.807 32.346 31.700 -0.269 0.000 0.838 274 E N 1.222 121.492 120.200 0.116 0.000 2.392 274 E HA 0.061 4.411 4.350 -0.000 0.000 0.256 274 E C 1.064 177.800 176.600 0.227 0.000 1.145 274 E CA -0.973 55.522 56.400 0.158 0.000 0.929 274 E CB 0.187 29.950 29.700 0.104 0.000 0.998 274 E HN 0.079 nan 8.360 nan 0.000 0.442 275 V N 1.220 121.271 119.914 0.228 0.000 2.313 275 V HA -0.382 3.738 4.120 -0.000 0.000 0.253 275 V C 2.331 178.565 176.094 0.232 0.000 1.070 275 V CA 2.595 65.044 62.300 0.249 0.000 1.057 275 V CB -1.216 30.689 31.823 0.137 0.000 0.653 275 V HN 0.870 nan 8.190 nan 0.000 0.450 276 A N -0.384 122.529 122.820 0.155 0.000 1.933 276 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 276 A C 2.195 179.871 177.584 0.153 0.000 1.175 276 A CA 1.657 53.777 52.037 0.138 0.000 0.628 276 A CB -0.398 18.656 19.000 0.090 0.000 0.814 276 A HN 0.560 nan 8.150 nan 0.000 0.444 277 E N -0.408 119.838 120.200 0.077 0.000 2.077 277 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 277 E C 1.606 178.162 176.600 -0.073 0.000 0.989 277 E CA 1.098 57.489 56.400 -0.016 0.000 0.800 277 E CB -0.555 28.966 29.700 -0.298 0.000 0.746 277 E HN 0.715 nan 8.360 nan 0.000 0.452 278 F N 0.373 120.346 119.950 0.037 0.000 2.407 278 F HA -0.102 4.425 4.527 0.000 0.000 0.299 278 F C 2.338 178.225 175.800 0.145 0.000 1.097 278 F CA 0.460 58.490 58.000 0.051 0.000 1.422 278 F CB -0.256 38.749 39.000 0.008 0.000 1.067 278 F HN -0.146 nan 8.300 nan 0.000 0.539 279 V N -1.299 118.799 119.914 0.308 0.000 2.446 279 V HA -0.265 3.855 4.120 -0.000 0.000 0.244 279 V C 2.030 178.273 176.094 0.249 0.000 1.039 279 V CA 1.398 63.855 62.300 0.262 0.000 1.045 279 V CB -0.963 30.988 31.823 0.213 0.000 0.681 279 V HN 0.318 nan 8.190 nan 0.000 0.459 280 Y N 2.265 122.648 120.300 0.138 0.000 2.114 280 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 280 Y C 2.306 178.304 175.900 0.164 0.000 1.165 280 Y CA 2.268 60.443 58.100 0.125 0.000 1.148 280 Y CB -0.452 38.073 38.460 0.108 0.000 0.972 280 Y HN 0.385 nan 8.280 nan 0.000 0.504 281 I N -1.188 119.450 120.570 0.112 0.000 2.800 281 I HA -0.142 4.028 4.170 -0.000 0.000 0.266 281 I C 1.654 177.904 176.117 0.220 0.000 1.249 281 I CA 1.830 63.216 61.300 0.143 0.000 1.458 281 I CB -0.981 37.202 38.000 0.305 0.000 1.093 281 I HN 0.396 nan 8.210 nan 0.000 0.466 282 T N -2.796 111.846 114.554 0.148 0.000 3.145 282 T HA 0.060 4.410 4.350 -0.000 0.000 0.255 282 T C 0.816 175.479 174.700 -0.061 0.000 1.039 282 T CA 0.003 62.145 62.100 0.071 0.000 0.928 282 T CB -0.524 68.456 68.868 0.187 0.000 1.029 282 T HN 0.445 nan 8.240 nan 0.000 0.554 283 D N 3.021 123.345 120.400 -0.127 0.000 2.706 283 D HA -0.183 4.457 4.640 -0.000 0.000 0.230 283 D C -0.487 175.765 176.300 -0.079 0.000 1.184 283 D CA 1.254 55.161 54.000 -0.154 0.000 0.628 283 D CB -1.782 38.931 40.800 -0.144 0.000 1.019 283 D HN 0.705 nan 8.370 nan 0.000 0.415 284 D N -0.851 119.535 120.400 -0.024 0.000 2.697 284 D HA -0.186 4.454 4.640 -0.000 0.000 0.238 284 D C 0.777 177.018 176.300 -0.098 0.000 1.152 284 D CA 1.162 55.159 54.000 -0.006 0.000 0.666 284 D CB -1.278 39.532 40.800 0.017 0.000 1.037 284 D HN 0.401 nan 8.370 nan 0.000 0.423 285 T N -1.257 113.178 114.554 -0.199 0.000 3.067 285 T HA -0.003 4.347 4.350 -0.000 0.000 0.261 285 T C 0.273 174.532 174.700 -0.736 0.000 1.110 285 T CA 0.842 62.644 62.100 -0.497 0.000 1.113 285 T CB 0.239 68.697 68.868 -0.682 0.000 0.917 285 T HN 0.286 nan 8.240 nan 0.000 0.499 286 Y N 0.359 120.662 120.300 0.005 0.000 2.597 286 Y HA 0.462 5.012 4.550 0.000 0.000 0.340 286 Y C 0.361 176.280 175.900 0.031 0.000 1.097 286 Y CA -1.970 56.139 58.100 0.015 0.000 1.037 286 Y CB 0.891 39.361 38.460 0.017 0.000 1.305 286 Y HN -0.134 nan 8.280 nan 0.000 0.463 287 T N -2.468 112.208 114.554 0.203 0.000 2.902 287 T HA 0.244 4.594 4.350 -0.000 0.000 0.280 287 T C 1.042 175.815 174.700 0.121 0.000 0.992 287 T CA -0.733 61.444 62.100 0.128 0.000 1.015 287 T CB 1.543 70.463 68.868 0.088 0.000 1.044 287 T HN 0.833 nan 8.240 nan 0.000 0.520 288 K N 0.536 120.995 120.400 0.099 0.000 2.103 288 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 288 K C 2.111 178.744 176.600 0.055 0.000 1.048 288 K CA 1.566 57.904 56.287 0.086 0.000 0.930 288 K CB -0.215 32.332 32.500 0.078 0.000 0.716 288 K HN 0.559 nan 8.250 nan 0.000 0.444 289 K N 1.109 121.536 120.400 0.046 0.000 2.032 289 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 289 K C 2.067 178.673 176.600 0.010 0.000 1.048 289 K CA 1.918 58.219 56.287 0.022 0.000 0.927 289 K CB -0.092 32.422 32.500 0.023 0.000 0.712 289 K HN 0.315 nan 8.250 nan 0.000 0.441 290 Q N -0.556 119.261 119.800 0.028 0.000 2.170 290 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 290 Q C 2.010 177.973 176.000 -0.061 0.000 0.976 290 Q CA 1.438 57.239 55.803 -0.004 0.000 0.858 290 Q CB 0.038 28.804 28.738 0.046 0.000 0.907 290 Q HN 0.124 nan 8.270 nan 0.000 0.433 291 V N 0.470 120.366 119.914 -0.031 0.000 2.307 291 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 291 V C 2.035 178.088 176.094 -0.069 0.000 1.045 291 V CA 1.254 63.517 62.300 -0.062 0.000 1.024 291 V CB -0.381 31.445 31.823 0.006 0.000 0.651 291 V HN 0.274 nan 8.190 nan 0.000 0.449 292 L N -0.128 121.076 121.223 -0.032 0.000 2.083 292 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 292 L C 2.572 179.425 176.870 -0.028 0.000 1.083 292 L CA 1.827 56.653 54.840 -0.025 0.000 0.752 292 L CB -0.898 41.155 42.059 -0.009 0.000 0.899 292 L HN 0.263 nan 8.230 nan 0.000 0.433 293 R N -1.859 118.616 120.500 -0.043 0.000 2.090 293 R HA -0.108 4.232 4.340 -0.000 0.000 0.228 293 R C 2.097 178.380 176.300 -0.028 0.000 1.110 293 R CA 1.180 57.257 56.100 -0.039 0.000 0.973 293 R CB -0.430 29.845 30.300 -0.043 0.000 0.869 293 R HN 0.238 nan 8.270 nan 0.000 0.440 294 M N 1.609 121.158 119.600 -0.085 0.000 2.175 294 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 294 M C 1.950 178.146 176.300 -0.172 0.000 1.063 294 M CA 1.600 56.811 55.300 -0.148 0.000 1.119 294 M CB -0.252 32.214 32.600 -0.223 0.000 1.377 294 M HN 0.072 nan 8.290 nan 0.000 0.415 295 E N -1.318 118.800 120.200 -0.136 0.000 2.038 295 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 295 E C 2.018 178.541 176.600 -0.129 0.000 1.000 295 E CA 1.872 58.179 56.400 -0.155 0.000 0.803 295 E CB -0.317 29.318 29.700 -0.108 0.000 0.750 295 E HN 0.680 nan 8.360 nan 0.000 0.448 296 H N -0.196 118.787 119.070 -0.144 0.000 2.319 296 H HA -0.171 4.385 4.556 -0.000 0.000 0.297 296 H C 1.986 177.246 175.328 -0.113 0.000 1.097 296 H CA 1.904 57.883 56.048 -0.114 0.000 1.285 296 H CB -0.233 29.496 29.762 -0.055 0.000 1.368 296 H HN 0.199 nan 8.280 nan 0.000 0.495 297 L N -0.205 121.047 121.223 0.049 0.000 2.017 297 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 297 L C 2.307 179.197 176.870 0.033 0.000 1.073 297 L CA 1.373 56.243 54.840 0.051 0.000 0.745 297 L CB -0.856 41.254 42.059 0.086 0.000 0.894 297 L HN 0.191 nan 8.230 nan 0.000 0.432 298 V N -0.340 119.501 119.914 -0.122 0.000 2.332 298 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 298 V C 2.649 178.616 176.094 -0.211 0.000 1.055 298 V CA 2.002 64.187 62.300 -0.192 0.000 1.038 298 V CB -0.586 30.958 31.823 -0.464 0.000 0.651 298 V HN 0.452 nan 8.190 nan 0.000 0.450 299 L N -0.677 120.327 121.223 -0.366 0.000 2.079 299 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 299 L C 2.638 179.240 176.870 -0.446 0.000 1.081 299 L CA 1.740 56.207 54.840 -0.621 0.000 0.752 299 L CB -0.495 40.981 42.059 -0.970 0.000 0.896 299 L HN 0.307 nan 8.230 nan 0.000 0.433 300 K N -0.624 119.629 120.400 -0.245 0.000 2.001 300 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 300 K C 1.985 178.557 176.600 -0.046 0.000 1.048 300 K CA 1.235 57.466 56.287 -0.093 0.000 0.932 300 K CB -0.251 32.230 32.500 -0.031 0.000 0.715 300 K HN 0.098 nan 8.250 nan 0.000 0.437 301 V N 1.947 121.861 119.914 -0.000 0.000 2.568 301 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 301 V C 1.921 177.996 176.094 -0.032 0.000 1.072 301 V CA 1.490 63.787 62.300 -0.006 0.000 1.084 301 V CB -0.407 31.438 31.823 0.037 0.000 0.676 301 V HN 0.287 nan 8.190 nan 0.000 0.469 302 L N 0.465 121.652 121.223 -0.060 0.000 2.607 302 L HA 0.112 4.452 4.340 -0.000 0.000 0.228 302 L C 1.336 178.157 176.870 -0.081 0.000 1.123 302 L CA 0.693 55.474 54.840 -0.099 0.000 0.890 302 L CB -0.693 41.245 42.059 -0.202 0.000 1.103 302 L HN 0.634 nan 8.230 nan 0.000 0.468 303 T N -3.577 110.949 114.554 -0.047 0.000 3.852 303 T HA -0.341 4.009 4.350 -0.000 0.000 0.361 303 T C 0.441 175.234 174.700 0.155 0.000 0.759 303 T CA 0.688 62.818 62.100 0.050 0.000 1.899 303 T CB -2.685 66.208 68.868 0.041 0.000 1.822 303 T HN 0.351 nan 8.240 nan 0.000 0.778 304 F N -0.936 118.946 119.950 -0.113 0.000 3.006 304 F HA -0.161 4.366 4.527 0.000 0.000 0.289 304 F C 0.501 176.229 175.800 -0.120 0.000 0.772 304 F CA 1.380 59.308 58.000 -0.121 0.000 1.162 304 F CB -1.335 37.615 39.000 -0.082 0.000 1.382 304 F HN 0.530 nan 8.300 nan 0.000 0.406 305 D N 1.856 122.252 120.400 -0.006 0.000 2.494 305 D HA 0.313 4.953 4.640 -0.000 0.000 0.217 305 D C 1.221 177.434 176.300 -0.146 0.000 1.153 305 D CA -0.062 53.919 54.000 -0.031 0.000 0.954 305 D CB 0.343 41.132 40.800 -0.018 0.000 1.034 305 D HN 0.334 nan 8.370 nan 0.000 0.518 306 L N 0.384 121.487 121.223 -0.201 0.000 2.556 306 L HA 0.180 4.520 4.340 -0.000 0.000 0.226 306 L C 1.450 178.021 176.870 -0.498 0.000 1.089 306 L CA 0.069 54.660 54.840 -0.414 0.000 0.864 306 L CB 0.278 42.007 42.059 -0.551 0.000 1.067 306 L HN 0.165 nan 8.230 nan 0.000 0.477 307 A N 1.418 124.053 122.820 -0.307 0.000 3.077 307 A HA 0.551 4.871 4.320 -0.000 0.000 0.255 307 A C 0.715 178.272 177.584 -0.045 0.000 1.728 307 A CA -0.138 51.811 52.037 -0.147 0.000 1.383 307 A CB -0.771 18.337 19.000 0.180 0.000 1.097 307 A HN 0.214 nan 8.150 nan 0.000 0.634 308 A N 1.882 124.665 122.820 -0.063 0.000 2.354 308 A HA 0.669 4.989 4.320 -0.000 0.000 0.269 308 A C -2.573 174.994 177.584 -0.029 0.000 1.109 308 A CA -1.465 50.562 52.037 -0.016 0.000 0.800 308 A CB 0.098 19.122 19.000 0.040 0.000 1.045 308 A HN 0.431 nan 8.150 nan 0.000 0.489 309 P HA 0.398 nan 4.420 nan 0.000 0.274 309 P C -0.082 177.215 177.300 -0.005 0.000 1.231 309 P CA 0.022 63.084 63.100 -0.064 0.000 0.790 309 P CB 1.227 32.912 31.700 -0.026 0.000 0.951 310 T N -2.691 111.831 114.554 -0.052 0.000 2.864 310 T HA 0.288 4.638 4.350 -0.000 0.000 0.289 310 T C 0.892 175.616 174.700 0.039 0.000 1.082 310 T CA -0.696 61.410 62.100 0.010 0.000 1.009 310 T CB 0.479 69.312 68.868 -0.058 0.000 1.234 310 T HN -0.055 nan 8.240 nan 0.000 0.526 311 V N 1.288 121.241 119.914 0.064 0.000 2.490 311 V HA -0.110 4.010 4.120 -0.000 0.000 0.250 311 V C 2.708 178.695 176.094 -0.178 0.000 1.061 311 V CA 2.275 64.601 62.300 0.042 0.000 1.064 311 V CB -1.294 30.587 31.823 0.096 0.000 0.670 311 V HN 0.971 nan 8.190 nan 0.000 0.461 312 N N 0.311 118.747 118.700 -0.440 0.000 2.142 312 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 312 N C 1.910 177.206 175.510 -0.357 0.000 1.023 312 N CA 1.542 54.311 53.050 -0.467 0.000 0.852 312 N CB -0.157 37.972 38.487 -0.598 0.000 0.998 312 N HN 0.530 nan 8.380 nan 0.000 0.424 313 Q N -1.421 118.172 119.800 -0.345 0.000 2.170 313 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 313 Q C 1.325 176.999 176.000 -0.544 0.000 0.976 313 Q CA 1.251 56.804 55.803 -0.416 0.000 0.858 313 Q CB -0.089 28.371 28.738 -0.464 0.000 0.907 313 Q HN 0.425 nan 8.270 nan 0.000 0.433 314 F N -0.074 119.654 119.950 -0.370 0.000 2.149 314 F HA -0.079 4.448 4.527 -0.000 0.000 0.294 314 F C 1.942 177.162 175.800 -0.966 0.000 1.095 314 F CA 0.687 58.331 58.000 -0.593 0.000 1.276 314 F CB -0.360 38.320 39.000 -0.534 0.000 1.023 314 F HN -0.006 nan 8.300 nan 0.000 0.480 315 L N -0.704 120.141 121.223 -0.630 0.000 2.013 315 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 315 L C 2.493 178.566 176.870 -1.328 0.000 1.073 315 L CA 1.853 56.178 54.840 -0.860 0.000 0.753 315 L CB -1.020 40.677 42.059 -0.604 0.000 0.890 315 L HN 0.156 nan 8.230 nan 0.000 0.432 316 T N -1.156 112.857 114.554 -0.901 0.000 2.778 316 T HA -0.252 4.098 4.350 -0.000 0.000 0.269 316 T C 1.867 176.339 174.700 -0.380 0.000 1.050 316 T CA 1.459 63.191 62.100 -0.613 0.000 1.137 316 T CB -0.024 68.669 68.868 -0.292 0.000 0.860 316 T HN 0.396 nan 8.240 nan 0.000 0.468 317 Q N -1.023 118.566 119.800 -0.351 0.000 2.163 317 Q HA -0.022 4.318 4.340 -0.000 0.000 0.198 317 Q C 1.978 178.033 176.000 0.091 0.000 0.954 317 Q CA 0.881 56.623 55.803 -0.103 0.000 0.851 317 Q CB -0.032 28.686 28.738 -0.033 0.000 0.928 317 Q HN 0.554 nan 8.270 nan 0.000 0.459 318 Y N -0.656 119.485 120.300 -0.265 0.000 2.333 318 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 318 Y C 1.918 177.588 175.900 -0.384 0.000 1.144 318 Y CA 0.262 58.124 58.100 -0.396 0.000 1.228 318 Y CB -0.513 37.583 38.460 -0.606 0.000 0.985 318 Y HN 0.116 nan 8.280 nan 0.000 0.542 319 F N -0.329 119.475 119.950 -0.244 0.000 2.216 319 F HA -0.167 4.360 4.527 0.000 0.000 0.300 319 F C 2.144 177.966 175.800 0.036 0.000 1.085 319 F CA 0.475 58.408 58.000 -0.113 0.000 1.326 319 F CB -1.445 37.542 39.000 -0.021 0.000 1.027 319 F HN 0.035 nan 8.300 nan 0.000 0.497 320 L N -0.911 120.454 121.223 0.236 0.000 2.450 320 L HA -0.186 4.154 4.340 -0.000 0.000 0.224 320 L C 1.613 178.487 176.870 0.007 0.000 1.149 320 L CA 0.871 55.780 54.840 0.115 0.000 0.816 320 L CB -0.679 41.428 42.059 0.080 0.000 0.932 320 L HN 0.242 nan 8.230 nan 0.000 0.449 321 H N -0.543 118.580 119.070 0.088 0.000 2.538 321 H HA 0.183 4.739 4.556 -0.000 0.000 0.286 321 H C 0.279 175.685 175.328 0.130 0.000 1.035 321 H CA 0.002 56.087 56.048 0.062 0.000 1.169 321 H CB 0.432 30.180 29.762 -0.023 0.000 1.417 321 H HN 0.399 nan 8.280 nan 0.000 0.567 322 Q N 1.657 121.600 119.800 0.239 0.000 2.290 322 Q HA 0.133 4.473 4.340 -0.000 0.000 0.259 322 Q C -0.578 175.484 176.000 0.103 0.000 0.941 322 Q CA -0.752 55.180 55.803 0.216 0.000 0.912 322 Q CB 1.306 30.201 28.738 0.261 0.000 1.244 322 Q HN 0.152 nan 8.270 nan 0.000 0.441 323 Q N 5.395 125.239 119.800 0.074 0.000 2.456 323 Q HA 0.405 4.745 4.340 -0.000 0.000 0.252 323 Q C -2.496 173.520 176.000 0.026 0.000 1.042 323 Q CA -1.422 54.403 55.803 0.038 0.000 0.766 323 Q CB 0.957 29.711 28.738 0.028 0.000 1.196 323 Q HN 0.418 nan 8.270 nan 0.000 0.504 324 P HA 0.644 nan 4.420 nan 0.000 0.292 324 P C -0.879 176.434 177.300 0.022 0.000 1.304 324 P CA -0.798 62.313 63.100 0.019 0.000 0.848 324 P CB 0.861 32.566 31.700 0.008 0.000 1.260 325 A N 1.114 123.946 122.820 0.020 0.000 2.613 325 A HA 0.038 4.358 4.320 -0.000 0.000 0.230 325 A C 0.507 178.077 177.584 -0.024 0.000 1.051 325 A CA 0.365 52.406 52.037 0.007 0.000 0.754 325 A CB -0.738 18.264 19.000 0.003 0.000 0.979 325 A HN 0.661 nan 8.150 nan 0.000 0.510 326 N N 1.332 119.996 118.700 -0.060 0.000 2.640 326 N HA 0.139 4.879 4.740 -0.000 0.000 0.262 326 N C 0.928 176.340 175.510 -0.162 0.000 1.174 326 N CA 0.076 53.072 53.050 -0.090 0.000 0.791 326 N CB 0.729 39.178 38.487 -0.064 0.000 1.279 326 N HN 0.737 nan 8.380 nan 0.000 0.535 327 C N 2.515 121.696 119.300 -0.198 0.000 2.344 327 C HA -0.222 4.238 4.460 -0.000 0.000 0.267 327 C C 2.307 177.031 174.990 -0.443 0.000 1.124 327 C CA 0.737 59.541 59.018 -0.357 0.000 1.819 327 C CB -0.830 26.633 27.740 -0.462 0.000 2.098 327 C HN 0.641 nan 8.230 nan 0.000 0.442 328 K N 0.789 120.989 120.400 -0.333 0.000 2.057 328 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 328 K C 2.220 178.775 176.600 -0.074 0.000 1.050 328 K CA 1.383 57.561 56.287 -0.182 0.000 0.935 328 K CB -0.400 32.040 32.500 -0.100 0.000 0.715 328 K HN 0.530 nan 8.250 nan 0.000 0.439 329 V N 2.486 122.347 119.914 -0.088 0.000 2.295 329 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 329 V C 2.180 178.257 176.094 -0.029 0.000 1.049 329 V CA 1.796 64.072 62.300 -0.039 0.000 1.024 329 V CB -0.480 31.316 31.823 -0.045 0.000 0.648 329 V HN 0.372 nan 8.190 nan 0.000 0.447 330 E N 0.284 120.336 120.200 -0.245 0.000 2.021 330 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 330 E C 2.360 178.996 176.600 0.060 0.000 1.015 330 E CA 1.813 57.902 56.400 -0.519 0.000 0.824 330 E CB -0.524 28.721 29.700 -0.758 0.000 0.762 330 E HN 0.495 nan 8.360 nan 0.000 0.454 331 S N 1.106 116.888 115.700 0.136 0.000 2.387 331 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 331 S C 1.930 176.696 174.600 0.277 0.000 1.035 331 S CA 1.021 59.431 58.200 0.350 0.000 1.014 331 S CB -0.259 63.222 63.200 0.470 0.000 0.836 331 S HN 0.132 nan 8.310 nan 0.000 0.466 332 L N 1.417 122.749 121.223 0.181 0.000 2.109 332 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 332 L C 2.316 179.266 176.870 0.134 0.000 1.086 332 L CA 1.573 56.507 54.840 0.156 0.000 0.760 332 L CB -0.999 41.130 42.059 0.116 0.000 0.910 332 L HN 0.233 nan 8.230 nan 0.000 0.437 333 A N -0.700 122.249 122.820 0.215 0.000 1.902 333 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 333 A C 2.272 179.968 177.584 0.186 0.000 1.181 333 A CA 2.163 54.372 52.037 0.287 0.000 0.623 333 A CB -0.521 18.868 19.000 0.649 0.000 0.818 333 A HN 0.496 nan 8.150 nan 0.000 0.443 334 M N -2.013 117.730 119.600 0.239 0.000 2.132 334 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 334 M C 2.108 178.320 176.300 -0.147 0.000 1.065 334 M CA 1.681 57.068 55.300 0.145 0.000 1.122 334 M CB -0.434 32.349 32.600 0.304 0.000 1.365 334 M HN 0.548 nan 8.290 nan 0.000 0.411 335 F N 1.585 121.158 119.950 -0.628 0.000 2.069 335 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 335 F C 1.806 177.265 175.800 -0.568 0.000 1.113 335 F CA 1.713 59.015 58.000 -1.162 0.000 1.214 335 F CB -0.562 37.826 39.000 -1.020 0.000 0.978 335 F HN -0.019 nan 8.300 nan 0.000 0.474 336 L N -0.036 120.805 121.223 -0.636 0.000 2.046 336 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 336 L C 2.867 179.459 176.870 -0.464 0.000 1.077 336 L CA 1.320 55.762 54.840 -0.664 0.000 0.747 336 L CB -1.717 40.086 42.059 -0.427 0.000 0.896 336 L HN 0.353 nan 8.230 nan 0.000 0.432 337 G N -0.471 108.175 108.800 -0.256 0.000 2.440 337 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 337 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 337 G C 1.467 176.269 174.900 -0.164 0.000 1.154 337 G CA 0.685 45.703 45.100 -0.137 0.000 0.767 337 G HN 0.392 nan 8.290 nan 0.000 0.552 338 E N -0.229 119.856 120.200 -0.192 0.000 2.153 338 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 338 E C 2.586 178.991 176.600 -0.325 0.000 0.988 338 E CA 0.234 56.498 56.400 -0.225 0.000 0.811 338 E CB -0.149 29.485 29.700 -0.109 0.000 0.746 338 E HN 0.401 nan 8.360 nan 0.000 0.466 339 L N 0.768 121.708 121.223 -0.471 0.000 2.127 339 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 339 L C 2.665 179.291 176.870 -0.406 0.000 1.089 339 L CA 1.296 55.861 54.840 -0.458 0.000 0.757 339 L CB -0.495 41.210 42.059 -0.590 0.000 0.899 339 L HN 0.209 nan 8.230 nan 0.000 0.434 340 S N -0.078 115.307 115.700 -0.525 0.000 2.447 340 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 340 S C 1.884 176.329 174.600 -0.259 0.000 1.006 340 S CA 0.569 58.357 58.200 -0.687 0.000 0.957 340 S CB -0.401 62.267 63.200 -0.887 0.000 0.773 340 S HN 0.411 nan 8.310 nan 0.000 0.507 341 L N 0.673 121.762 121.223 -0.224 0.000 2.131 341 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 341 L C 2.424 179.263 176.870 -0.052 0.000 1.092 341 L CA 0.818 55.572 54.840 -0.144 0.000 0.759 341 L CB -0.684 41.229 42.059 -0.242 0.000 0.903 341 L HN 0.321 nan 8.230 nan 0.000 0.435 342 I N -0.399 120.130 120.570 -0.069 0.000 2.394 342 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 342 I C 0.407 176.577 176.117 0.089 0.000 1.136 342 I CA 1.262 62.556 61.300 -0.010 0.000 1.425 342 I CB -0.709 37.227 38.000 -0.106 0.000 1.079 342 I HN 0.237 nan 8.210 nan 0.000 0.425 343 D N 1.407 121.901 120.400 0.157 0.000 2.477 343 D HA 0.361 5.000 4.640 -0.000 0.000 0.239 343 D C 1.287 177.711 176.300 0.208 0.000 1.102 343 D CA 0.001 54.134 54.000 0.221 0.000 0.901 343 D CB 1.736 42.717 40.800 0.303 0.000 1.026 343 D HN -0.008 nan 8.370 nan 0.000 0.515 344 A N 2.192 125.081 122.820 0.115 0.000 1.958 344 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 344 A C 1.096 178.681 177.584 0.001 0.000 1.178 344 A CA 1.320 53.393 52.037 0.060 0.000 0.642 344 A CB 0.011 18.999 19.000 -0.020 0.000 0.816 344 A HN 0.406 nan 8.150 nan 0.000 0.453 345 D N -1.385 118.999 120.400 -0.027 0.000 2.280 345 D HA 0.334 4.974 4.640 -0.000 0.000 0.236 345 D C -1.976 174.247 176.300 -0.129 0.000 1.082 345 D CA -1.746 52.196 54.000 -0.097 0.000 0.834 345 D CB 1.715 42.463 40.800 -0.086 0.000 1.100 345 D HN 0.120 nan 8.370 nan 0.000 0.486 346 P HA 0.004 nan 4.420 nan 0.000 0.257 346 P C 0.778 177.870 177.300 -0.347 0.000 1.241 346 P CA 0.068 62.956 63.100 -0.353 0.000 0.816 346 P CB 0.208 31.698 31.700 -0.349 0.000 1.150 347 Y N -0.000 120.365 120.300 0.109 0.000 2.465 347 Y HA -0.093 4.457 4.550 -0.000 0.000 0.289 347 Y C 2.072 178.026 175.900 0.090 0.000 1.150 347 Y CA 0.560 58.764 58.100 0.173 0.000 1.293 347 Y CB -1.296 37.234 38.460 0.117 0.000 0.977 347 Y HN -0.091 nan 8.280 nan 0.000 0.556 348 L N 0.660 121.931 121.223 0.080 0.000 2.610 348 L HA -0.071 4.269 4.340 -0.000 0.000 0.232 348 L C 1.920 178.763 176.870 -0.044 0.000 1.149 348 L CA 1.197 56.065 54.840 0.047 0.000 0.872 348 L CB -0.514 41.555 42.059 0.016 0.000 0.992 348 L HN 0.261 nan 8.230 nan 0.000 0.447 349 K N -2.588 117.698 120.400 -0.191 0.000 2.397 349 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 349 K C -0.739 175.567 176.600 -0.491 0.000 1.022 349 K CA -0.160 55.915 56.287 -0.353 0.000 1.141 349 K CB 0.172 32.390 32.500 -0.471 0.000 0.857 349 K HN 0.012 nan 8.250 nan 0.000 0.514 350 Y N 0.934 121.233 120.300 -0.001 0.000 2.485 350 Y HA 0.387 4.937 4.550 -0.000 0.000 0.345 350 Y C 0.031 175.930 175.900 -0.003 0.000 0.998 350 Y CA -1.320 56.772 58.100 -0.013 0.000 1.059 350 Y CB 1.522 39.992 38.460 0.016 0.000 1.234 350 Y HN -0.158 nan 8.280 nan 0.000 0.461 351 L N 5.073 126.373 121.223 0.128 0.000 2.395 351 L HA 0.223 4.563 4.340 -0.000 0.000 0.269 351 L C -1.209 175.688 176.870 0.046 0.000 1.133 351 L CA -1.668 53.209 54.840 0.062 0.000 0.812 351 L CB 1.042 43.111 42.059 0.016 0.000 1.125 351 L HN 0.477 nan 8.230 nan 0.000 0.452 352 P HA -0.201 nan 4.420 nan 0.000 0.216 352 P C 1.396 178.672 177.300 -0.041 0.000 1.150 352 P CA 1.576 64.726 63.100 0.083 0.000 0.843 352 P CB 0.078 31.896 31.700 0.197 0.000 0.787 353 S N -0.972 114.501 115.700 -0.378 0.000 2.402 353 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 353 S C 2.075 176.604 174.600 -0.118 0.000 1.021 353 S CA 1.137 58.875 58.200 -0.770 0.000 0.974 353 S CB -1.602 60.851 63.200 -1.245 0.000 0.800 353 S HN -0.006 nan 8.310 nan 0.000 0.484 354 V N 1.935 121.757 119.914 -0.153 0.000 2.346 354 V HA 0.008 4.128 4.120 -0.000 0.000 0.244 354 V C 2.424 178.402 176.094 -0.192 0.000 1.037 354 V CA 1.443 63.574 62.300 -0.281 0.000 1.029 354 V CB -0.657 30.967 31.823 -0.332 0.000 0.663 354 V HN 0.457 nan 8.190 nan 0.000 0.454 355 I N 0.770 121.275 120.570 -0.108 0.000 2.264 355 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 355 I C 2.652 178.748 176.117 -0.036 0.000 1.111 355 I CA 1.572 62.812 61.300 -0.100 0.000 1.382 355 I CB -0.565 37.414 38.000 -0.035 0.000 1.060 355 I HN 0.299 nan 8.210 nan 0.000 0.418 356 A N 0.836 123.676 122.820 0.033 0.000 1.902 356 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 356 A C 2.442 180.249 177.584 0.372 0.000 1.181 356 A CA 1.972 54.084 52.037 0.127 0.000 0.623 356 A CB -1.384 17.620 19.000 0.007 0.000 0.818 356 A HN 0.470 nan 8.150 nan 0.000 0.443 357 G N -0.682 108.328 108.800 0.350 0.000 2.402 357 G HA2 0.054 4.014 3.960 -0.000 0.000 0.216 357 G HA3 0.054 4.014 3.960 -0.000 0.000 0.216 357 G C 1.760 176.619 174.900 -0.068 0.000 1.162 357 G CA 1.365 46.532 45.100 0.111 0.000 0.777 357 G HN 0.774 nan 8.290 nan 0.000 0.539 358 A N 1.293 124.029 122.820 -0.139 0.000 1.877 358 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 358 A C 2.823 180.439 177.584 0.052 0.000 1.186 358 A CA 2.369 54.337 52.037 -0.115 0.000 0.620 358 A CB -0.878 18.008 19.000 -0.190 0.000 0.822 358 A HN 0.801 nan 8.150 nan 0.000 0.443 359 A N -1.465 121.401 122.820 0.076 0.000 1.933 359 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 359 A C 2.030 179.781 177.584 0.278 0.000 1.175 359 A CA 1.670 53.768 52.037 0.101 0.000 0.628 359 A CB -0.656 18.373 19.000 0.047 0.000 0.814 359 A HN 0.639 nan 8.150 nan 0.000 0.444 360 F N 0.136 120.254 119.950 0.279 0.000 2.146 360 F HA -0.091 4.436 4.527 0.000 0.000 0.298 360 F C 2.154 178.171 175.800 0.361 0.000 1.096 360 F CA 1.870 60.117 58.000 0.413 0.000 1.275 360 F CB -0.775 38.617 39.000 0.654 0.000 1.008 360 F HN 0.516 nan 8.300 nan 0.000 0.480 361 H N -0.395 118.825 119.070 0.250 0.000 2.321 361 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 361 H C 2.075 177.425 175.328 0.037 0.000 1.087 361 H CA 2.288 58.391 56.048 0.091 0.000 1.319 361 H CB -0.558 29.242 29.762 0.064 0.000 1.379 361 H HN 0.269 nan 8.280 nan 0.000 0.501 362 L N 0.352 121.596 121.223 0.036 0.000 2.141 362 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 362 L C 2.347 179.229 176.870 0.021 0.000 1.094 362 L CA 1.756 56.616 54.840 0.034 0.000 0.763 362 L CB -1.246 40.863 42.059 0.085 0.000 0.908 362 L HN 0.453 nan 8.230 nan 0.000 0.437 363 A N -0.758 122.068 122.820 0.010 0.000 1.841 363 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 363 A C 2.178 179.730 177.584 -0.053 0.000 1.195 363 A CA 1.670 53.719 52.037 0.020 0.000 0.611 363 A CB -1.039 18.028 19.000 0.110 0.000 0.835 363 A HN 0.393 nan 8.150 nan 0.000 0.443 364 L N -1.348 119.763 121.223 -0.187 0.000 1.971 364 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 364 L C 2.337 179.120 176.870 -0.144 0.000 1.072 364 L CA 2.630 57.320 54.840 -0.249 0.000 0.758 364 L CB -1.269 40.508 42.059 -0.470 0.000 0.889 364 L HN 0.549 nan 8.230 nan 0.000 0.433 365 Y N 0.186 120.279 120.300 -0.345 0.000 2.114 365 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 365 Y C 2.498 178.322 175.900 -0.128 0.000 1.165 365 Y CA 2.498 60.434 58.100 -0.274 0.000 1.148 365 Y CB -0.940 37.273 38.460 -0.411 0.000 0.972 365 Y HN 0.289 nan 8.280 nan 0.000 0.504 366 T N -0.449 114.042 114.554 -0.104 0.000 2.684 366 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 366 T C 2.063 176.695 174.700 -0.115 0.000 1.036 366 T CA 1.983 64.017 62.100 -0.109 0.000 1.148 366 T CB -0.794 68.139 68.868 0.108 0.000 0.863 366 T HN 0.218 nan 8.240 nan 0.000 0.436 367 V N 1.607 121.479 119.914 -0.071 0.000 2.407 367 V HA -0.069 4.051 4.120 -0.000 0.000 0.245 367 V C 2.730 178.774 176.094 -0.084 0.000 1.041 367 V CA 1.981 64.244 62.300 -0.061 0.000 1.040 367 V CB -0.685 31.114 31.823 -0.041 0.000 0.671 367 V HN 0.747 nan 8.190 nan 0.000 0.455 368 T N -4.531 109.963 114.554 -0.099 0.000 2.959 368 T HA 0.409 4.759 4.350 -0.000 0.000 0.254 368 T C 1.508 176.153 174.700 -0.092 0.000 1.003 368 T CA 1.044 63.094 62.100 -0.083 0.000 0.950 368 T CB 1.130 69.961 68.868 -0.061 0.000 1.090 368 T HN 0.859 nan 8.240 nan 0.000 0.503 369 G N 1.189 109.904 108.800 -0.142 0.000 2.217 369 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 369 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 369 G C 0.009 174.956 174.900 0.079 0.000 0.990 369 G CA 0.125 45.148 45.100 -0.128 0.000 0.627 369 G HN 0.691 nan 8.290 nan 0.000 0.522 370 Q N 0.324 120.146 119.800 0.036 0.000 2.500 370 Q HA 0.668 5.008 4.340 -0.000 0.000 0.215 370 Q C 0.137 176.180 176.000 0.071 0.000 1.062 370 Q CA 0.460 56.295 55.803 0.055 0.000 0.996 370 Q CB 0.909 29.646 28.738 -0.003 0.000 1.239 370 Q HN 0.309 nan 8.270 nan 0.000 0.578 371 S N -0.766 114.995 115.700 0.102 0.000 2.632 371 S HA 0.254 4.724 4.470 -0.000 0.000 0.289 371 S C -1.435 173.353 174.600 0.314 0.000 1.115 371 S CA -0.843 57.499 58.200 0.237 0.000 0.889 371 S CB 0.784 64.183 63.200 0.331 0.000 1.116 371 S HN 0.635 nan 8.310 nan 0.000 0.486 372 W N 5.250 126.754 121.300 0.339 0.000 2.550 372 W HA -0.063 4.597 4.660 -0.000 0.000 0.349 372 W C -2.424 174.149 176.519 0.089 0.000 1.013 372 W CA -0.390 57.056 57.345 0.168 0.000 1.081 372 W CB 0.091 29.595 29.460 0.072 0.000 1.103 372 W HN 0.340 nan 8.180 nan 0.000 0.575 373 P HA -0.144 nan 4.420 nan 0.000 0.268 373 P C 0.407 177.549 177.300 -0.263 0.000 1.205 373 P CA 0.488 63.468 63.100 -0.199 0.000 0.771 373 P CB 0.940 32.552 31.700 -0.147 0.000 0.858 374 E N 3.228 123.367 120.200 -0.101 0.000 2.097 374 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 374 E C 1.714 178.245 176.600 -0.115 0.000 1.000 374 E CA 2.482 58.841 56.400 -0.069 0.000 0.804 374 E CB -0.965 28.724 29.700 -0.018 0.000 0.740 374 E HN 0.460 nan 8.360 nan 0.000 0.454 375 S N -0.163 115.474 115.700 -0.104 0.000 2.419 375 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 375 S C 2.064 176.475 174.600 -0.314 0.000 1.016 375 S CA 1.147 59.306 58.200 -0.067 0.000 0.974 375 S CB -0.443 62.865 63.200 0.179 0.000 0.786 375 S HN 0.353 nan 8.310 nan 0.000 0.492 376 L N 0.345 121.204 121.223 -0.607 0.000 2.341 376 L HA 0.215 4.555 4.340 -0.000 0.000 0.214 376 L C 2.240 178.839 176.870 -0.452 0.000 1.115 376 L CA 0.489 54.795 54.840 -0.890 0.000 0.820 376 L CB -0.365 40.721 42.059 -1.622 0.000 0.944 376 L HN 0.326 nan 8.230 nan 0.000 0.452 377 I N -0.560 119.863 120.570 -0.244 0.000 2.252 377 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 377 I C 2.620 178.718 176.117 -0.032 0.000 1.102 377 I CA 1.076 62.399 61.300 0.038 0.000 1.385 377 I CB -0.305 37.746 38.000 0.085 0.000 1.064 377 I HN 0.194 nan 8.210 nan 0.000 0.414 378 R N 0.943 121.397 120.500 -0.077 0.000 2.073 378 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 378 R C 2.369 178.627 176.300 -0.069 0.000 1.134 378 R CA 1.412 57.481 56.100 -0.051 0.000 0.952 378 R CB -0.339 29.939 30.300 -0.036 0.000 0.850 378 R HN 0.329 nan 8.270 nan 0.000 0.433 379 K N 0.529 120.843 120.400 -0.142 0.000 2.025 379 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 379 K C 1.976 178.484 176.600 -0.152 0.000 1.049 379 K CA 1.954 58.140 56.287 -0.169 0.000 0.933 379 K CB 0.020 32.332 32.500 -0.314 0.000 0.714 379 K HN 0.269 nan 8.250 nan 0.000 0.438 380 T N -3.985 110.460 114.554 -0.182 0.000 3.044 380 T HA 0.202 4.552 4.350 -0.000 0.000 0.255 380 T C 1.405 175.907 174.700 -0.330 0.000 1.073 380 T CA 0.685 62.671 62.100 -0.189 0.000 1.125 380 T CB 0.321 69.055 68.868 -0.225 0.000 0.908 380 T HN 0.425 nan 8.240 nan 0.000 0.480 381 G N 0.619 109.332 108.800 -0.145 0.000 2.157 381 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 381 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 381 G C -0.249 174.674 174.900 0.037 0.000 0.979 381 G CA 0.148 45.204 45.100 -0.073 0.000 0.650 381 G HN 0.588 nan 8.290 nan 0.000 0.529 382 Y N 1.283 121.666 120.300 0.138 0.000 2.376 382 Y HA 0.695 5.245 4.550 -0.000 0.000 0.325 382 Y C 1.101 177.067 175.900 0.110 0.000 1.199 382 Y CA -0.690 57.445 58.100 0.058 0.000 1.206 382 Y CB 1.564 39.990 38.460 -0.056 0.000 1.229 382 Y HN 0.364 nan 8.280 nan 0.000 0.480 383 T N -1.478 113.144 114.554 0.114 0.000 2.888 383 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 383 T C 0.698 175.277 174.700 -0.201 0.000 1.063 383 T CA -0.884 61.239 62.100 0.039 0.000 1.010 383 T CB 0.988 69.884 68.868 0.048 0.000 1.214 383 T HN 0.347 nan 8.240 nan 0.000 0.533 384 L N 0.277 121.394 121.223 -0.177 0.000 2.079 384 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 384 L C 2.677 179.398 176.870 -0.248 0.000 1.081 384 L CA 2.070 56.724 54.840 -0.310 0.000 0.752 384 L CB -1.387 40.522 42.059 -0.250 0.000 0.896 384 L HN 0.893 nan 8.230 nan 0.000 0.433 385 E N 0.407 120.519 120.200 -0.148 0.000 2.110 385 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 385 E C 2.251 178.777 176.600 -0.122 0.000 0.988 385 E CA 1.708 58.041 56.400 -0.111 0.000 0.804 385 E CB 0.008 29.672 29.700 -0.060 0.000 0.745 385 E HN 0.508 nan 8.360 nan 0.000 0.458 386 S N -0.687 114.935 115.700 -0.130 0.000 2.461 386 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 386 S C 1.943 176.389 174.600 -0.257 0.000 1.005 386 S CA 0.614 58.728 58.200 -0.144 0.000 0.942 386 S CB -0.207 62.948 63.200 -0.075 0.000 0.776 386 S HN 0.289 nan 8.310 nan 0.000 0.514 387 L N 0.743 121.761 121.223 -0.341 0.000 2.375 387 L HA 0.225 4.565 4.340 -0.000 0.000 0.215 387 L C 2.565 179.245 176.870 -0.317 0.000 1.108 387 L CA 0.478 55.065 54.840 -0.422 0.000 0.830 387 L CB -0.356 41.351 42.059 -0.587 0.000 0.959 387 L HN 0.272 nan 8.230 nan 0.000 0.457 388 K N 1.175 121.423 120.400 -0.252 0.000 2.052 388 K HA -0.229 4.091 4.320 -0.000 0.000 0.215 388 K C -0.586 175.936 176.600 -0.130 0.000 1.053 388 K CA 2.115 58.293 56.287 -0.182 0.000 0.934 388 K CB -0.824 31.593 32.500 -0.138 0.000 0.717 388 K HN 0.136 nan 8.250 nan 0.000 0.450 389 P HA -0.158 nan 4.420 nan 0.000 0.216 389 P C 1.347 178.605 177.300 -0.070 0.000 1.150 389 P CA 1.086 64.174 63.100 -0.021 0.000 0.837 389 P CB -0.004 31.730 31.700 0.057 0.000 0.786 390 C N -1.507 117.622 119.300 -0.285 0.000 2.486 390 C HA 0.005 4.465 4.460 -0.000 0.000 0.279 390 C C 2.435 177.269 174.990 -0.261 0.000 1.302 390 C CA 0.246 58.910 59.018 -0.590 0.000 1.720 390 C CB -1.936 25.288 27.740 -0.859 0.000 2.030 390 C HN 0.072 nan 8.230 nan 0.000 0.490 391 L N 1.022 122.127 121.223 -0.196 0.000 1.990 391 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 391 L C 2.558 179.440 176.870 0.021 0.000 1.072 391 L CA 2.108 56.895 54.840 -0.090 0.000 0.755 391 L CB -1.324 40.657 42.059 -0.130 0.000 0.889 391 L HN 0.330 nan 8.230 nan 0.000 0.432 392 M N -0.881 118.723 119.600 0.008 0.000 2.088 392 M HA -0.254 4.226 4.480 -0.000 0.000 0.256 392 M C 1.976 178.335 176.300 0.097 0.000 1.071 392 M CA 1.713 57.055 55.300 0.070 0.000 1.097 392 M CB -1.396 31.222 32.600 0.030 0.000 1.315 392 M HN 0.264 nan 8.290 nan 0.000 0.406 393 D N 0.297 120.733 120.400 0.061 0.000 2.084 393 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 393 D C 2.134 178.554 176.300 0.200 0.000 0.990 393 D CA 1.049 55.101 54.000 0.086 0.000 0.826 393 D CB -0.340 40.471 40.800 0.018 0.000 0.971 393 D HN 0.176 nan 8.370 nan 0.000 0.453 394 L N 0.749 122.103 121.223 0.219 0.000 2.079 394 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 394 L C 2.299 179.302 176.870 0.222 0.000 1.081 394 L CA 1.719 56.675 54.840 0.194 0.000 0.752 394 L CB -0.673 41.411 42.059 0.042 0.000 0.896 394 L HN 0.118 nan 8.230 nan 0.000 0.433 395 H N -1.337 117.809 119.070 0.128 0.000 2.387 395 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 395 H C 2.141 177.581 175.328 0.187 0.000 1.090 395 H CA 1.706 57.868 56.048 0.190 0.000 1.332 395 H CB 0.136 29.981 29.762 0.139 0.000 1.386 395 H HN 0.335 nan 8.280 nan 0.000 0.516 396 Q N -0.358 119.494 119.800 0.087 0.000 2.046 396 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 396 Q C 2.387 178.435 176.000 0.080 0.000 0.975 396 Q CA 1.823 57.628 55.803 0.003 0.000 0.836 396 Q CB -0.703 28.054 28.738 0.031 0.000 0.896 396 Q HN 0.496 nan 8.270 nan 0.000 0.428 397 T N 0.903 115.553 114.554 0.161 0.000 2.759 397 T HA -0.178 4.171 4.350 -0.000 0.000 0.269 397 T C 1.533 176.349 174.700 0.194 0.000 1.042 397 T CA 1.300 63.509 62.100 0.181 0.000 1.140 397 T CB -0.387 68.605 68.868 0.207 0.000 0.864 397 T HN 0.252 nan 8.240 nan 0.000 0.455 398 Y N 1.641 121.962 120.300 0.035 0.000 2.181 398 Y HA -0.010 4.540 4.550 0.000 0.000 0.288 398 Y C 1.993 177.931 175.900 0.062 0.000 1.146 398 Y CA 0.663 58.796 58.100 0.055 0.000 1.164 398 Y CB -0.778 37.754 38.460 0.121 0.000 0.982 398 Y HN 0.185 nan 8.280 nan 0.000 0.515 399 L N -0.281 120.962 121.223 0.033 0.000 2.093 399 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 399 L C 2.106 178.970 176.870 -0.009 0.000 1.085 399 L CA 1.490 56.270 54.840 -0.099 0.000 0.755 399 L CB -0.369 41.584 42.059 -0.177 0.000 0.904 399 L HN 0.029 nan 8.230 nan 0.000 0.435 400 K N -0.181 120.249 120.400 0.049 0.000 2.444 400 K HA 0.146 4.466 4.320 -0.000 0.000 0.193 400 K C 2.035 178.716 176.600 0.134 0.000 1.024 400 K CA 0.491 56.822 56.287 0.074 0.000 1.077 400 K CB 0.178 32.721 32.500 0.072 0.000 0.833 400 K HN 0.184 nan 8.250 nan 0.000 0.517 401 A N 2.750 125.672 122.820 0.170 0.000 1.903 401 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 401 A C -0.557 177.145 177.584 0.197 0.000 1.191 401 A CA 1.433 53.597 52.037 0.212 0.000 0.638 401 A CB -1.369 17.809 19.000 0.297 0.000 0.823 401 A HN 0.155 nan 8.150 nan 0.000 0.451 402 P HA -0.077 nan 4.420 nan 0.000 0.225 402 P C 0.898 178.264 177.300 0.110 0.000 1.148 402 P CA 1.156 64.329 63.100 0.122 0.000 0.779 402 P CB 0.056 31.805 31.700 0.082 0.000 0.780 403 Q N -2.875 116.992 119.800 0.111 0.000 2.282 403 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 403 Q C 0.561 176.622 176.000 0.102 0.000 0.878 403 Q CA 0.034 55.888 55.803 0.085 0.000 0.944 403 Q CB -0.493 28.274 28.738 0.049 0.000 1.100 403 Q HN 0.346 nan 8.270 nan 0.000 0.509 404 H N -0.170 118.937 119.070 0.061 0.000 2.848 404 H HA 0.152 4.708 4.556 -0.000 0.000 0.341 404 H C 0.894 176.258 175.328 0.060 0.000 1.060 404 H CA 0.614 56.698 56.048 0.061 0.000 1.444 404 H CB 1.261 31.066 29.762 0.070 0.000 1.446 404 H HN 0.232 nan 8.280 nan 0.000 0.583 405 A N 4.827 127.704 122.820 0.095 0.000 1.978 405 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 405 A C 0.945 178.690 177.584 0.268 0.000 1.170 405 A CA 1.128 53.253 52.037 0.148 0.000 0.636 405 A CB -0.042 18.984 19.000 0.042 0.000 0.810 405 A HN 0.672 nan 8.150 nan 0.000 0.448 406 Q N -0.390 119.713 119.800 0.504 0.000 2.257 406 Q HA 0.474 4.814 4.340 -0.000 0.000 0.255 406 Q C -0.015 176.064 176.000 0.132 0.000 0.920 406 Q CA 0.041 55.981 55.803 0.229 0.000 0.927 406 Q CB 1.439 30.251 28.738 0.124 0.000 1.229 406 Q HN 0.366 nan 8.270 nan 0.000 0.433 407 Q N 0.631 120.500 119.800 0.116 0.000 2.086 407 Q HA 0.215 4.555 4.340 -0.000 0.000 0.220 407 Q C 0.245 176.313 176.000 0.113 0.000 0.792 407 Q CA 0.047 55.917 55.803 0.113 0.000 1.062 407 Q CB 1.032 29.842 28.738 0.120 0.000 1.198 407 Q HN 0.554 nan 8.270 nan 0.000 0.466 408 S N 0.368 116.129 115.700 0.101 0.000 2.428 408 S HA -0.013 4.457 4.470 -0.000 0.000 0.230 408 S C 1.838 176.519 174.600 0.135 0.000 1.014 408 S CA 0.629 58.891 58.200 0.104 0.000 0.957 408 S CB 0.153 63.407 63.200 0.090 0.000 0.784 408 S HN 0.247 nan 8.310 nan 0.000 0.499 409 I N 1.543 122.205 120.570 0.155 0.000 2.233 409 I HA -0.083 4.087 4.170 -0.000 0.000 0.243 409 I C 2.552 178.926 176.117 0.428 0.000 1.093 409 I CA 1.084 62.550 61.300 0.276 0.000 1.380 409 I CB -0.186 37.918 38.000 0.173 0.000 1.067 409 I HN 0.107 nan 8.210 nan 0.000 0.413 410 R N 0.326 121.045 120.500 0.364 0.000 2.083 410 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 410 R C 2.232 178.632 176.300 0.167 0.000 1.137 410 R CA 1.339 57.619 56.100 0.300 0.000 0.951 410 R CB -0.418 30.026 30.300 0.241 0.000 0.851 410 R HN 0.309 nan 8.270 nan 0.000 0.434 411 E N 0.967 121.253 120.200 0.142 0.000 2.049 411 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 411 E C 1.795 178.448 176.600 0.089 0.000 1.007 411 E CA 1.214 57.672 56.400 0.095 0.000 0.809 411 E CB -0.280 29.470 29.700 0.084 0.000 0.749 411 E HN 0.290 nan 8.360 nan 0.000 0.450 412 K N 0.076 120.542 120.400 0.110 0.000 2.020 412 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 412 K C 1.501 178.101 176.600 -0.001 0.000 1.050 412 K CA 1.426 57.745 56.287 0.054 0.000 0.929 412 K CB -0.296 32.231 32.500 0.045 0.000 0.714 412 K HN 0.115 nan 8.250 nan 0.000 0.443 413 Y N 0.837 121.151 120.300 0.022 0.000 2.473 413 Y HA 0.036 4.586 4.550 -0.000 0.000 0.329 413 Y C 1.333 177.197 175.900 -0.059 0.000 1.207 413 Y CA 0.476 58.546 58.100 -0.050 0.000 1.266 413 Y CB 0.229 38.488 38.460 -0.334 0.000 1.091 413 Y HN 0.088 nan 8.280 nan 0.000 0.501 414 K N -0.614 119.824 120.400 0.064 0.000 2.348 414 K HA 0.004 4.324 4.320 -0.000 0.000 0.194 414 K C 0.772 177.389 176.600 0.028 0.000 1.052 414 K CA -0.138 56.168 56.287 0.032 0.000 1.004 414 K CB 0.265 32.780 32.500 0.025 0.000 0.873 414 K HN 0.132 nan 8.250 nan 0.000 0.523 415 N N 1.122 119.840 118.700 0.030 0.000 2.416 415 N HA -0.081 4.659 4.740 -0.000 0.000 0.246 415 N C 0.932 176.398 175.510 -0.073 0.000 1.260 415 N CA 0.475 53.508 53.050 -0.027 0.000 0.897 415 N CB 1.245 39.702 38.487 -0.049 0.000 1.110 415 N HN 0.075 nan 8.380 nan 0.000 0.439 416 S N 2.813 118.439 115.700 -0.122 0.000 2.419 416 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 416 S C 1.705 176.098 174.600 -0.345 0.000 1.016 416 S CA 1.189 59.283 58.200 -0.177 0.000 0.974 416 S CB -0.157 62.955 63.200 -0.146 0.000 0.786 416 S HN 0.756 nan 8.310 nan 0.000 0.492 417 K N 0.220 120.376 120.400 -0.406 0.000 2.218 417 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 417 K C 0.242 176.353 176.600 -0.815 0.000 1.046 417 K CA 1.320 57.226 56.287 -0.635 0.000 0.933 417 K CB -0.211 31.834 32.500 -0.757 0.000 0.728 417 K HN 0.585 nan 8.250 nan 0.000 0.454 418 Y N 0.042 120.217 120.300 -0.209 0.000 2.720 418 Y HA 0.204 4.754 4.550 -0.000 0.000 0.268 418 Y C -0.718 175.263 175.900 0.135 0.000 1.142 418 Y CA -0.732 57.367 58.100 -0.001 0.000 1.193 418 Y CB -0.335 38.116 38.460 -0.015 0.000 1.176 418 Y HN 0.170 nan 8.280 nan 0.000 0.542 419 H N -1.474 117.641 119.070 0.074 0.000 2.690 419 H HA -0.186 4.370 4.556 -0.000 0.000 0.309 419 H C 1.749 177.114 175.328 0.062 0.000 1.138 419 H CA 0.548 56.629 56.048 0.054 0.000 1.142 419 H CB -1.615 28.181 29.762 0.057 0.000 1.410 419 H HN 0.593 nan 8.280 nan 0.000 0.409 420 G N -0.349 108.522 108.800 0.118 0.000 2.420 420 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.305 420 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.305 420 G C 1.476 176.417 174.900 0.068 0.000 0.971 420 G CA 1.431 46.578 45.100 0.079 0.000 0.843 420 G HN 1.202 nan 8.290 nan 0.000 0.512 421 V N -1.433 118.548 119.914 0.112 0.000 2.453 421 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 421 V C 2.778 178.810 176.094 -0.103 0.000 1.068 421 V CA 2.797 65.127 62.300 0.049 0.000 1.070 421 V CB -1.055 30.831 31.823 0.104 0.000 0.664 421 V HN 1.290 nan 8.190 nan 0.000 0.461 422 S N 0.041 115.557 115.700 -0.306 0.000 2.584 422 S HA 0.040 4.510 4.470 -0.000 0.000 0.240 422 S C 1.632 176.138 174.600 -0.156 0.000 0.975 422 S CA 1.571 59.425 58.200 -0.577 0.000 0.949 422 S CB -0.775 62.034 63.200 -0.652 0.000 0.761 422 S HN 0.677 nan 8.310 nan 0.000 0.536 423 L N 0.053 121.242 121.223 -0.056 0.000 2.513 423 L HA 0.364 4.704 4.340 -0.000 0.000 0.222 423 L C 0.718 177.603 176.870 0.024 0.000 1.096 423 L CA -0.072 54.768 54.840 -0.000 0.000 0.857 423 L CB -0.204 41.860 42.059 0.008 0.000 1.026 423 L HN 0.287 nan 8.230 nan 0.000 0.469 424 L N 0.597 121.847 121.223 0.045 0.000 2.483 424 L HA -0.016 4.324 4.340 -0.000 0.000 0.275 424 L C 0.273 177.179 176.870 0.060 0.000 1.220 424 L CA 0.304 55.183 54.840 0.065 0.000 0.833 424 L CB 0.088 42.208 42.059 0.102 0.000 1.102 424 L HN 0.196 nan 8.230 nan 0.000 0.490 425 N N 3.050 121.761 118.700 0.019 0.000 2.422 425 N HA 0.250 4.990 4.740 -0.000 0.000 0.264 425 N C -2.274 173.191 175.510 -0.075 0.000 1.063 425 N CA -1.298 51.730 53.050 -0.038 0.000 0.959 425 N CB 0.913 39.382 38.487 -0.030 0.000 1.087 425 N HN 0.415 nan 8.380 nan 0.000 0.483 426 P HA 0.209 nan 4.420 nan 0.000 0.276 426 P C -2.644 174.619 177.300 -0.063 0.000 1.230 426 P CA -1.026 61.858 63.100 -0.362 0.000 0.776 426 P CB 0.306 31.315 31.700 -1.151 0.000 0.888 427 P HA 0.026 nan 4.420 nan 0.000 0.266 427 P C 1.103 178.534 177.300 0.217 0.000 1.193 427 P CA 0.257 63.432 63.100 0.125 0.000 0.770 427 P CB 0.490 32.284 31.700 0.156 0.000 0.836 428 E N 0.073 120.358 120.200 0.141 0.000 2.077 428 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 428 E C 0.553 177.305 176.600 0.254 0.000 0.989 428 E CA 1.385 57.865 56.400 0.135 0.000 0.800 428 E CB 0.023 29.771 29.700 0.081 0.000 0.746 428 E HN 0.663 nan 8.360 nan 0.000 0.452 429 T N -3.428 111.284 114.554 0.263 0.000 2.841 429 T HA 0.449 4.799 4.350 -0.000 0.000 0.296 429 T C 0.374 175.174 174.700 0.165 0.000 1.166 429 T CA -0.811 61.448 62.100 0.266 0.000 1.007 429 T CB 1.055 70.017 68.868 0.157 0.000 1.253 429 T HN -0.039 nan 8.240 nan 0.000 0.511 430 L N 0.048 121.280 121.223 0.015 0.000 2.693 430 L HA 0.378 4.718 4.340 -0.000 0.000 0.235 430 L C 0.022 176.793 176.870 -0.165 0.000 1.127 430 L CA -0.403 54.347 54.840 -0.151 0.000 0.914 430 L CB -0.597 41.294 42.059 -0.279 0.000 1.193 430 L HN 0.803 nan 8.230 nan 0.000 0.502 431 N N 1.205 119.887 118.700 -0.029 0.000 2.771 431 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 431 N C -0.962 174.511 175.510 -0.060 0.000 1.069 431 N CA 1.042 54.078 53.050 -0.024 0.000 0.688 431 N CB -1.143 37.336 38.487 -0.013 0.000 0.928 431 N HN 0.412 nan 8.380 nan 0.000 0.551 432 L N 0.000 121.194 121.223 -0.049 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 432 L CB 0.000 41.992 42.059 -0.111 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502