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_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.074 176.094 -0.033 0.000 1.182 175 V CA 0.000 62.304 62.300 0.007 0.000 1.235 175 V CB 0.000 31.868 31.823 0.075 0.000 1.184 176 P HA 0.106 nan 4.420 nan 0.000 0.269 176 P C 0.610 177.804 177.300 -0.175 0.000 1.601 176 P CA 0.228 62.965 63.100 -0.605 0.000 0.831 176 P CB 0.392 31.646 31.700 -0.744 0.000 1.688 177 D N 0.209 120.555 120.400 -0.090 0.000 2.092 177 D HA -0.177 4.464 4.640 0.000 0.000 0.193 177 D C 1.096 177.168 176.300 -0.380 0.000 0.994 177 D CA 1.683 55.512 54.000 -0.286 0.000 0.828 177 D CB -0.174 40.358 40.800 -0.446 0.000 0.963 177 D HN 0.389 nan 8.370 nan 0.000 0.450 178 Y N -0.481 119.898 120.300 0.131 0.000 2.462 178 Y HA 0.060 4.610 4.550 0.000 0.000 0.261 178 Y C 1.977 177.979 175.900 0.169 0.000 1.146 178 Y CA -0.123 58.048 58.100 0.119 0.000 1.283 178 Y CB -0.264 38.240 38.460 0.073 0.000 1.090 178 Y HN 0.015 nan 8.280 nan 0.000 0.526 179 H N 0.788 119.941 119.070 0.137 0.000 2.337 179 H HA -0.222 4.334 4.556 0.000 0.000 0.288 179 H C 1.798 177.205 175.328 0.132 0.000 1.117 179 H CA 2.240 58.355 56.048 0.112 0.000 1.205 179 H CB 0.047 29.854 29.762 0.075 0.000 1.353 179 H HN 0.227 nan 8.280 nan 0.000 0.480 180 E N -0.020 120.325 120.200 0.241 0.000 2.170 180 E HA -0.076 4.274 4.350 0.000 0.000 0.191 180 E C 1.873 178.603 176.600 0.215 0.000 0.981 180 E CA 0.573 57.098 56.400 0.208 0.000 0.830 180 E CB -0.075 29.708 29.700 0.138 0.000 0.775 180 E HN 0.612 nan 8.360 nan 0.000 0.470 181 D N 1.089 121.606 120.400 0.194 0.000 2.097 181 D HA -0.134 4.506 4.640 0.000 0.000 0.195 181 D C 2.073 178.489 176.300 0.193 0.000 0.989 181 D CA 0.738 54.848 54.000 0.185 0.000 0.827 181 D CB 0.043 40.972 40.800 0.217 0.000 0.966 181 D HN 0.153 nan 8.370 nan 0.000 0.456 182 I N 0.941 121.625 120.570 0.190 0.000 2.099 182 I HA -0.298 3.872 4.170 0.000 0.000 0.239 182 I C 2.558 178.764 176.117 0.148 0.000 1.066 182 I CA 1.400 62.790 61.300 0.149 0.000 1.324 182 I CB -1.119 36.926 38.000 0.075 0.000 1.037 182 I HN 0.093 nan 8.210 nan 0.000 0.401 183 H N 1.070 120.182 119.070 0.069 0.000 2.353 183 H HA -0.171 4.385 4.556 0.000 0.000 0.298 183 H C 2.255 177.663 175.328 0.133 0.000 1.103 183 H CA 2.603 58.697 56.048 0.076 0.000 1.293 183 H CB -0.111 29.720 29.762 0.114 0.000 1.372 183 H HN 0.170 nan 8.280 nan 0.000 0.501 184 T N -0.258 114.403 114.554 0.179 0.000 2.821 184 T HA -0.166 4.184 4.350 0.000 0.000 0.267 184 T C 1.496 176.270 174.700 0.123 0.000 1.046 184 T CA 1.308 63.488 62.100 0.133 0.000 1.139 184 T CB -0.540 68.427 68.868 0.165 0.000 0.871 184 T HN 0.388 nan 8.240 nan 0.000 0.454 185 Y N 1.938 122.246 120.300 0.013 0.000 2.133 185 Y HA -0.026 4.524 4.550 0.000 0.000 0.287 185 Y C 2.015 177.901 175.900 -0.024 0.000 1.134 185 Y CA 0.858 58.958 58.100 -0.000 0.000 1.133 185 Y CB -0.763 37.696 38.460 -0.002 0.000 0.987 185 Y HN 0.107 nan 8.280 nan 0.000 0.502 186 L N -0.283 120.855 121.223 -0.141 0.000 2.051 186 L HA -0.327 4.013 4.340 0.000 0.000 0.214 186 L C 2.717 179.517 176.870 -0.116 0.000 1.076 186 L CA 1.522 56.201 54.840 -0.269 0.000 0.758 186 L CB -0.610 41.193 42.059 -0.427 0.000 0.890 186 L HN 0.158 nan 8.230 nan 0.000 0.433 187 R N 0.569 121.050 120.500 -0.031 0.000 2.073 187 R HA -0.182 4.158 4.340 0.000 0.000 0.234 187 R C 2.151 178.450 176.300 -0.001 0.000 1.134 187 R CA 1.924 58.053 56.100 0.048 0.000 0.952 187 R CB -0.571 29.735 30.300 0.010 0.000 0.850 187 R HN 0.672 nan 8.270 nan 0.000 0.433 188 E N -0.271 119.901 120.200 -0.046 0.000 2.106 188 E HA -0.134 4.216 4.350 0.000 0.000 0.192 188 E C 1.825 178.365 176.600 -0.100 0.000 0.984 188 E CA 0.857 57.233 56.400 -0.041 0.000 0.806 188 E CB -0.167 29.535 29.700 0.002 0.000 0.750 188 E HN 0.075 nan 8.360 nan 0.000 0.458 189 M N 1.366 120.821 119.600 -0.242 0.000 2.156 189 M HA -0.107 4.373 4.480 0.000 0.000 0.264 189 M C 2.367 178.600 176.300 -0.112 0.000 1.067 189 M CA 1.693 56.841 55.300 -0.253 0.000 1.131 189 M CB -0.965 31.335 32.600 -0.499 0.000 1.368 189 M HN 0.316 nan 8.290 nan 0.000 0.416 190 E N 0.466 120.633 120.200 -0.054 0.000 2.233 190 E HA -0.167 4.184 4.350 0.000 0.000 0.199 190 E C 1.483 178.098 176.600 0.025 0.000 1.004 190 E CA 1.436 57.860 56.400 0.040 0.000 0.819 190 E CB 0.051 29.852 29.700 0.169 0.000 0.738 190 E HN 0.322 nan 8.360 nan 0.000 0.478 191 V N 0.377 120.295 119.914 0.007 0.000 3.235 191 V HA -0.032 4.088 4.120 0.000 0.000 0.259 191 V C 1.930 178.026 176.094 0.002 0.000 1.133 191 V CA 1.259 63.566 62.300 0.011 0.000 1.128 191 V CB -0.075 31.758 31.823 0.016 0.000 0.757 191 V HN 0.183 nan 8.190 nan 0.000 0.469 192 K N -0.699 119.693 120.400 -0.014 0.000 2.168 192 K HA 0.046 4.366 4.320 0.000 0.000 0.201 192 K C 1.567 178.160 176.600 -0.011 0.000 1.049 192 K CA 1.008 57.286 56.287 -0.014 0.000 0.974 192 K CB -0.105 32.380 32.500 -0.024 0.000 0.792 192 K HN 0.322 nan 8.250 nan 0.000 0.463 193 C N 2.490 121.781 119.300 -0.015 0.000 2.454 193 C HA 0.130 4.590 4.460 0.000 0.000 0.321 193 C C 0.539 175.535 174.990 0.010 0.000 1.299 193 C CA -0.580 58.434 59.018 -0.005 0.000 1.683 193 C CB -1.683 26.050 27.740 -0.011 0.000 1.772 193 C HN 0.201 nan 8.230 nan 0.000 0.596 194 K N 2.073 122.480 120.400 0.012 0.000 2.258 194 K HA 0.424 4.744 4.320 0.000 0.000 0.284 194 K C -2.364 174.251 176.600 0.024 0.000 1.051 194 K CA -1.039 55.262 56.287 0.024 0.000 0.923 194 K CB 0.201 32.716 32.500 0.024 0.000 1.046 194 K HN -0.012 nan 8.250 nan 0.000 0.474 195 P HA -0.035 nan 4.420 nan 0.000 0.272 195 P C -1.326 176.014 177.300 0.065 0.000 1.243 195 P CA -0.213 62.915 63.100 0.047 0.000 0.803 195 P CB 0.340 32.099 31.700 0.097 0.000 0.974 196 K N 0.465 120.922 120.400 0.095 0.000 2.262 196 K HA 0.172 4.492 4.320 0.000 0.000 0.282 196 K C 0.898 177.592 176.600 0.157 0.000 1.066 196 K CA -0.374 55.974 56.287 0.102 0.000 0.901 196 K CB 0.137 32.687 32.500 0.082 0.000 1.089 196 K HN 0.066 nan 8.250 nan 0.000 0.476 197 V N 3.738 123.691 119.914 0.065 0.000 2.242 197 V HA -0.291 3.829 4.120 0.000 0.000 0.257 197 V C 1.481 177.554 176.094 -0.035 0.000 1.073 197 V CA 2.389 64.694 62.300 0.008 0.000 1.058 197 V CB -0.527 31.279 31.823 -0.030 0.000 0.664 197 V HN 1.025 nan 8.190 nan 0.000 0.451 198 G N -1.806 106.981 108.800 -0.022 0.000 4.291 198 G HA2 0.241 4.201 3.960 0.000 0.000 0.304 198 G HA3 0.241 4.201 3.960 0.000 0.000 0.304 198 G C 0.578 175.451 174.900 -0.045 0.000 1.264 198 G CA 0.261 45.316 45.100 -0.075 0.000 1.039 198 G HN 0.639 nan 8.290 nan 0.000 0.578 199 Y N -0.654 119.633 120.300 -0.021 0.000 2.224 199 Y HA -0.055 4.495 4.550 0.000 0.000 0.289 199 Y C 2.244 178.138 175.900 -0.010 0.000 1.146 199 Y CA 1.381 59.471 58.100 -0.016 0.000 1.182 199 Y CB -0.311 38.142 38.460 -0.012 0.000 0.983 199 Y HN 0.238 nan 8.280 nan 0.000 0.524 200 M N 1.613 120.866 119.600 -0.578 0.000 2.279 200 M HA -0.139 4.342 4.480 0.000 0.000 0.264 200 M C 2.229 178.460 176.300 -0.115 0.000 1.062 200 M CA 1.693 56.793 55.300 -0.334 0.000 1.099 200 M CB -0.571 31.739 32.600 -0.484 0.000 1.394 200 M HN 0.392 nan 8.290 nan 0.000 0.426 201 K N -0.345 119.986 120.400 -0.114 0.000 2.280 201 K HA -0.159 4.161 4.320 0.000 0.000 0.202 201 K C 1.120 177.709 176.600 -0.017 0.000 1.047 201 K CA 1.033 57.284 56.287 -0.060 0.000 0.942 201 K CB 0.075 32.539 32.500 -0.060 0.000 0.739 201 K HN 0.317 nan 8.250 nan 0.000 0.457 202 K N 0.282 120.690 120.400 0.013 0.000 2.352 202 K HA 0.068 4.388 4.320 0.000 0.000 0.194 202 K C 0.247 176.875 176.600 0.047 0.000 1.038 202 K CA 0.095 56.401 56.287 0.033 0.000 1.023 202 K CB 0.490 33.019 32.500 0.047 0.000 0.840 202 K HN 0.134 nan 8.250 nan 0.000 0.519 203 Q N 2.340 122.183 119.800 0.071 0.000 2.307 203 Q HA 0.058 4.398 4.340 0.000 0.000 0.261 203 Q C -1.562 174.464 176.000 0.043 0.000 1.051 203 Q CA -1.207 54.643 55.803 0.079 0.000 0.911 203 Q CB 0.968 29.782 28.738 0.128 0.000 1.227 203 Q HN 0.071 nan 8.270 nan 0.000 0.418 204 P HA -0.106 nan 4.420 nan 0.000 0.223 204 P C 0.311 177.624 177.300 0.022 0.000 1.151 204 P CA 1.059 64.172 63.100 0.022 0.000 0.787 204 P CB 0.592 32.302 31.700 0.017 0.000 0.788 205 D N -0.615 119.803 120.400 0.031 0.000 2.500 205 D HA 0.150 4.790 4.640 0.000 0.000 0.217 205 D C 0.787 177.107 176.300 0.033 0.000 1.159 205 D CA -0.263 53.754 54.000 0.028 0.000 0.828 205 D CB 0.215 41.032 40.800 0.029 0.000 1.039 205 D HN 0.181 nan 8.370 nan 0.000 0.512 206 I N -2.277 118.319 120.570 0.043 0.000 3.108 206 I HA 0.734 4.904 4.170 0.000 0.000 0.312 206 I C -0.377 175.761 176.117 0.035 0.000 1.095 206 I CA -0.821 60.508 61.300 0.048 0.000 1.000 206 I CB 2.140 40.187 38.000 0.077 0.000 1.229 206 I HN -0.121 nan 8.210 nan 0.000 0.454 207 T N -1.826 112.746 114.554 0.029 0.000 2.787 207 T HA 0.358 4.708 4.350 0.000 0.000 0.297 207 T C 0.211 174.914 174.700 0.004 0.000 1.221 207 T CA -0.809 61.294 62.100 0.004 0.000 1.006 207 T CB 1.450 70.317 68.868 -0.003 0.000 1.328 207 T HN 0.619 nan 8.240 nan 0.000 0.509 208 N N 0.513 119.199 118.700 -0.022 0.000 2.381 208 N HA -0.046 4.694 4.740 0.000 0.000 0.182 208 N C 1.839 177.360 175.510 0.019 0.000 1.025 208 N CA 1.179 54.221 53.050 -0.015 0.000 0.888 208 N CB -0.333 38.129 38.487 -0.041 0.000 0.965 208 N HN 0.614 nan 8.380 nan 0.000 0.438 209 S N 0.730 116.439 115.700 0.015 0.000 2.371 209 S HA 0.036 4.507 4.470 0.000 0.000 0.224 209 S C 1.909 176.534 174.600 0.041 0.000 1.029 209 S CA 0.570 58.786 58.200 0.026 0.000 0.978 209 S CB 0.035 63.241 63.200 0.010 0.000 0.833 209 S HN 0.174 nan 8.310 nan 0.000 0.466 210 M N 0.843 120.464 119.600 0.036 0.000 2.159 210 M HA -0.052 4.428 4.480 0.000 0.000 0.263 210 M C 2.507 178.844 176.300 0.062 0.000 1.063 210 M CA 1.431 56.757 55.300 0.042 0.000 1.110 210 M CB -0.530 32.093 32.600 0.038 0.000 1.374 210 M HN 0.314 nan 8.290 nan 0.000 0.411 211 R N 1.020 121.562 120.500 0.071 0.000 2.081 211 R HA -0.122 4.218 4.340 0.000 0.000 0.235 211 R C 2.205 178.557 176.300 0.086 0.000 1.131 211 R CA 1.666 57.820 56.100 0.090 0.000 0.960 211 R CB -0.256 30.103 30.300 0.098 0.000 0.856 211 R HN 0.357 nan 8.270 nan 0.000 0.436 212 A N 1.074 123.942 122.820 0.081 0.000 1.933 212 A HA -0.124 4.197 4.320 0.000 0.000 0.218 212 A C 2.153 179.794 177.584 0.095 0.000 1.175 212 A CA 1.304 53.394 52.037 0.088 0.000 0.628 212 A CB -0.435 18.642 19.000 0.129 0.000 0.814 212 A HN 0.371 nan 8.150 nan 0.000 0.444 213 I N -0.911 119.716 120.570 0.095 0.000 2.226 213 I HA -0.227 3.943 4.170 0.000 0.000 0.245 213 I C 2.447 178.649 176.117 0.141 0.000 1.100 213 I CA 1.246 62.606 61.300 0.099 0.000 1.374 213 I CB -0.249 37.788 38.000 0.061 0.000 1.057 213 I HN 0.429 nan 8.210 nan 0.000 0.413 214 L N 0.525 121.830 121.223 0.136 0.000 1.994 214 L HA -0.164 4.176 4.340 0.000 0.000 0.208 214 L C 2.402 179.419 176.870 0.246 0.000 1.071 214 L CA 1.860 56.825 54.840 0.209 0.000 0.745 214 L CB -0.483 41.671 42.059 0.159 0.000 0.892 214 L HN -0.027 nan 8.230 nan 0.000 0.431 215 V N 0.237 120.234 119.914 0.137 0.000 2.407 215 V HA -0.296 3.824 4.120 0.000 0.000 0.248 215 V C 2.440 178.568 176.094 0.055 0.000 1.055 215 V CA 2.038 64.380 62.300 0.069 0.000 1.049 215 V CB -0.984 30.844 31.823 0.009 0.000 0.662 215 V HN 0.649 nan 8.190 nan 0.000 0.455 216 D N -1.225 119.225 120.400 0.082 0.000 2.144 216 D HA -0.242 4.398 4.640 0.000 0.000 0.200 216 D C 2.000 178.384 176.300 0.141 0.000 0.978 216 D CA 1.325 55.366 54.000 0.069 0.000 0.833 216 D CB 0.001 40.845 40.800 0.073 0.000 0.961 216 D HN 0.611 nan 8.370 nan 0.000 0.470 217 W N 1.518 122.830 121.300 0.020 0.000 2.402 217 W HA -0.010 4.651 4.660 0.000 0.000 0.286 217 W C 1.980 178.528 176.519 0.048 0.000 1.221 217 W CA 0.729 58.097 57.345 0.038 0.000 1.257 217 W CB -0.407 29.078 29.460 0.042 0.000 1.120 217 W HN -0.061 nan 8.180 nan 0.000 0.551 218 L N -0.240 120.953 121.223 -0.051 0.000 2.291 218 L HA -0.153 4.187 4.340 0.000 0.000 0.214 218 L C 2.084 178.852 176.870 -0.169 0.000 1.120 218 L CA 0.529 55.235 54.840 -0.224 0.000 0.799 218 L CB -0.897 41.118 42.059 -0.074 0.000 0.925 218 L HN -0.169 nan 8.230 nan 0.000 0.446 219 V N -0.309 119.552 119.914 -0.088 0.000 2.379 219 V HA -0.198 3.922 4.120 0.000 0.000 0.245 219 V C 2.312 178.388 176.094 -0.030 0.000 1.044 219 V CA 1.444 63.719 62.300 -0.042 0.000 1.036 219 V CB -0.306 31.506 31.823 -0.017 0.000 0.664 219 V HN 0.419 nan 8.190 nan 0.000 0.453 220 E N 0.151 120.318 120.200 -0.055 0.000 2.012 220 E HA -0.213 4.137 4.350 0.000 0.000 0.197 220 E C 2.308 178.859 176.600 -0.081 0.000 1.007 220 E CA 1.816 58.193 56.400 -0.038 0.000 0.816 220 E CB -0.412 29.276 29.700 -0.021 0.000 0.762 220 E HN 0.371 nan 8.360 nan 0.000 0.451 221 V N 1.115 120.882 119.914 -0.246 0.000 2.277 221 V HA -0.311 3.809 4.120 0.000 0.000 0.253 221 V C 2.376 178.467 176.094 -0.005 0.000 1.067 221 V CA 2.185 64.370 62.300 -0.192 0.000 1.047 221 V CB -1.175 30.336 31.823 -0.520 0.000 0.649 221 V HN 0.514 nan 8.190 nan 0.000 0.447 222 G N -0.909 107.867 108.800 -0.040 0.000 2.450 222 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 222 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 222 G C 1.468 176.413 174.900 0.075 0.000 1.130 222 G CA 0.849 45.971 45.100 0.036 0.000 0.760 222 G HN 0.531 nan 8.290 nan 0.000 0.557 223 E N 0.395 120.629 120.200 0.057 0.000 2.042 223 E HA -0.025 4.325 4.350 0.000 0.000 0.189 223 E C 2.300 178.907 176.600 0.012 0.000 0.974 223 E CA 0.920 57.352 56.400 0.052 0.000 0.806 223 E CB -0.542 29.192 29.700 0.056 0.000 0.769 223 E HN 0.431 nan 8.360 nan 0.000 0.451 224 E N 0.371 120.568 120.200 -0.006 0.000 2.136 224 E HA -0.217 4.133 4.350 0.000 0.000 0.202 224 E C 1.205 177.623 176.600 -0.304 0.000 1.019 224 E CA 1.494 57.817 56.400 -0.129 0.000 0.819 224 E CB -0.270 29.378 29.700 -0.086 0.000 0.739 224 E HN 0.322 nan 8.360 nan 0.000 0.458 225 Y N -0.713 119.557 120.300 -0.051 0.000 2.458 225 Y HA 0.313 4.863 4.550 0.000 0.000 0.256 225 Y C 0.215 176.107 175.900 -0.013 0.000 1.159 225 Y CA 0.255 58.327 58.100 -0.048 0.000 1.261 225 Y CB 0.442 38.845 38.460 -0.094 0.000 1.119 225 Y HN -0.099 nan 8.280 nan 0.000 0.524 226 K N -0.083 120.373 120.400 0.094 0.000 3.160 226 K HA -0.201 4.119 4.320 0.000 0.000 0.280 226 K C -0.658 176.006 176.600 0.106 0.000 1.154 226 K CA 0.328 56.662 56.287 0.078 0.000 0.822 226 K CB -2.212 30.317 32.500 0.049 0.000 1.239 226 K HN 0.281 nan 8.250 nan 0.000 0.489 227 L N 1.877 123.175 121.223 0.125 0.000 2.453 227 L HA 0.036 4.376 4.340 0.000 0.000 0.272 227 L C 1.312 178.246 176.870 0.107 0.000 1.182 227 L CA -0.338 54.573 54.840 0.118 0.000 0.858 227 L CB 0.258 42.385 42.059 0.114 0.000 1.120 227 L HN 0.128 nan 8.230 nan 0.000 0.474 228 Q N 2.087 121.948 119.800 0.101 0.000 2.394 228 Q HA -0.106 4.234 4.340 0.000 0.000 0.303 228 Q C 0.695 176.763 176.000 0.113 0.000 1.117 228 Q CA 0.287 56.150 55.803 0.099 0.000 0.966 228 Q CB 0.252 29.037 28.738 0.079 0.000 1.275 228 Q HN 0.515 nan 8.270 nan 0.000 0.429 229 N N 1.297 120.077 118.700 0.133 0.000 2.166 229 N HA -0.188 4.553 4.740 0.000 0.000 0.186 229 N C 1.386 177.014 175.510 0.198 0.000 1.019 229 N CA 1.239 54.393 53.050 0.174 0.000 0.856 229 N CB -0.009 38.594 38.487 0.195 0.000 0.993 229 N HN 0.541 nan 8.380 nan 0.000 0.426 230 E N 0.311 120.579 120.200 0.113 0.000 2.097 230 E HA -0.163 4.188 4.350 0.000 0.000 0.196 230 E C 1.464 178.112 176.600 0.079 0.000 1.000 230 E CA 1.721 58.162 56.400 0.067 0.000 0.804 230 E CB -0.610 29.106 29.700 0.026 0.000 0.740 230 E HN 0.316 nan 8.360 nan 0.000 0.454 231 T N 1.835 116.437 114.554 0.081 0.000 2.652 231 T HA -0.190 4.160 4.350 0.000 0.000 0.267 231 T C 1.800 176.503 174.700 0.004 0.000 1.039 231 T CA 1.363 63.497 62.100 0.057 0.000 1.153 231 T CB -0.550 68.368 68.868 0.083 0.000 0.863 231 T HN 0.222 nan 8.240 nan 0.000 0.428 232 L N 0.370 121.607 121.223 0.023 0.000 2.013 232 L HA -0.264 4.076 4.340 0.000 0.000 0.212 232 L C 2.433 179.231 176.870 -0.121 0.000 1.073 232 L CA 2.231 57.041 54.840 -0.050 0.000 0.753 232 L CB -0.583 41.444 42.059 -0.053 0.000 0.890 232 L HN 0.402 nan 8.230 nan 0.000 0.432 233 H N -0.429 118.583 119.070 -0.096 0.000 2.357 233 H HA -0.130 4.426 4.556 0.000 0.000 0.301 233 H C 2.295 177.491 175.328 -0.221 0.000 1.082 233 H CA 1.725 57.699 56.048 -0.124 0.000 1.342 233 H CB -0.145 29.560 29.762 -0.094 0.000 1.389 233 H HN 0.279 nan 8.280 nan 0.000 0.511 234 L N -0.241 120.879 121.223 -0.172 0.000 2.083 234 L HA -0.203 4.137 4.340 0.000 0.000 0.209 234 L C 2.662 178.965 176.870 -0.945 0.000 1.083 234 L CA 0.922 55.437 54.840 -0.542 0.000 0.752 234 L CB -0.482 41.286 42.059 -0.484 0.000 0.899 234 L HN 0.365 nan 8.230 nan 0.000 0.433 235 A N -0.501 122.002 122.820 -0.529 0.000 1.902 235 A HA -0.154 4.166 4.320 0.000 0.000 0.217 235 A C 2.294 179.746 177.584 -0.220 0.000 1.181 235 A CA 1.769 53.598 52.037 -0.347 0.000 0.623 235 A CB -0.766 18.155 19.000 -0.131 0.000 0.818 235 A HN 0.213 nan 8.150 nan 0.000 0.443 236 V N 1.284 121.088 119.914 -0.182 0.000 2.427 236 V HA -0.244 3.876 4.120 0.000 0.000 0.248 236 V C 2.532 178.587 176.094 -0.064 0.000 1.051 236 V CA 2.023 64.269 62.300 -0.091 0.000 1.048 236 V CB -0.964 30.802 31.823 -0.096 0.000 0.666 236 V HN 0.773 nan 8.190 nan 0.000 0.456 237 N N -0.040 118.579 118.700 -0.135 0.000 2.084 237 N HA -0.218 4.522 4.740 0.000 0.000 0.190 237 N C 1.986 177.529 175.510 0.054 0.000 1.030 237 N CA 1.863 54.877 53.050 -0.059 0.000 0.849 237 N CB -0.216 38.206 38.487 -0.108 0.000 1.012 237 N HN 0.460 nan 8.380 nan 0.000 0.423 238 Y N 1.726 121.996 120.300 -0.049 0.000 2.128 238 Y HA -0.074 4.476 4.550 0.000 0.000 0.284 238 Y C 2.590 178.475 175.900 -0.024 0.000 1.154 238 Y CA 0.449 58.515 58.100 -0.058 0.000 1.149 238 Y CB -0.958 37.444 38.460 -0.096 0.000 0.976 238 Y HN 0.064 nan 8.280 nan 0.000 0.505 239 I N -0.175 120.471 120.570 0.127 0.000 2.264 239 I HA -0.294 3.876 4.170 0.000 0.000 0.248 239 I C 1.884 178.033 176.117 0.054 0.000 1.111 239 I CA 1.635 62.980 61.300 0.075 0.000 1.382 239 I CB -0.386 37.645 38.000 0.051 0.000 1.060 239 I HN 0.177 nan 8.210 nan 0.000 0.418 240 D N 0.727 121.145 120.400 0.031 0.000 2.149 240 D HA -0.097 4.543 4.640 0.000 0.000 0.201 240 D C 2.360 178.531 176.300 -0.214 0.000 0.972 240 D CA 1.045 55.004 54.000 -0.068 0.000 0.835 240 D CB -0.082 40.771 40.800 0.089 0.000 0.966 240 D HN 0.295 nan 8.370 nan 0.000 0.476 241 R N -0.358 120.107 120.500 -0.059 0.000 2.092 241 R HA -0.054 4.286 4.340 0.000 0.000 0.231 241 R C 2.196 178.434 176.300 -0.103 0.000 1.119 241 R CA 0.534 56.589 56.100 -0.075 0.000 0.970 241 R CB -0.348 29.951 30.300 -0.001 0.000 0.864 241 R HN 0.136 nan 8.270 nan 0.000 0.440 242 F N 1.271 121.125 119.950 -0.160 0.000 2.075 242 F HA -0.143 4.384 4.527 0.000 0.000 0.297 242 F C 1.745 177.420 175.800 -0.209 0.000 1.113 242 F CA 1.495 59.402 58.000 -0.154 0.000 1.218 242 F CB -0.085 38.846 39.000 -0.114 0.000 0.984 242 F HN -0.108 nan 8.300 nan 0.000 0.472 243 L N -0.683 120.491 121.223 -0.082 0.000 2.362 243 L HA -0.161 4.179 4.340 0.000 0.000 0.219 243 L C 2.258 178.780 176.870 -0.580 0.000 1.134 243 L CA 0.830 55.502 54.840 -0.280 0.000 0.807 243 L CB -0.782 41.109 42.059 -0.279 0.000 0.927 243 L HN 0.078 nan 8.230 nan 0.000 0.447 244 S N -0.623 114.687 115.700 -0.651 0.000 2.474 244 S HA -0.103 4.367 4.470 0.000 0.000 0.235 244 S C 1.879 176.345 174.600 -0.222 0.000 0.997 244 S CA 1.376 59.311 58.200 -0.441 0.000 0.949 244 S CB -0.003 63.035 63.200 -0.269 0.000 0.766 244 S HN 0.673 nan 8.310 nan 0.000 0.517 245 S N -1.274 114.262 115.700 -0.273 0.000 2.648 245 S HA 0.366 4.836 4.470 0.000 0.000 0.270 245 S C 0.176 174.608 174.600 -0.280 0.000 1.080 245 S CA -0.468 57.593 58.200 -0.232 0.000 1.159 245 S CB 0.232 63.294 63.200 -0.230 0.000 1.091 245 S HN 0.112 nan 8.310 nan 0.000 0.605 246 M N 3.046 122.402 119.600 -0.408 0.000 2.101 246 M HA 0.473 4.953 4.480 0.000 0.000 0.340 246 M C -0.166 176.041 176.300 -0.156 0.000 1.057 246 M CA -0.246 54.816 55.300 -0.397 0.000 0.984 246 M CB 0.997 33.044 32.600 -0.922 0.000 1.560 246 M HN 0.282 nan 8.290 nan 0.000 0.435 247 S N 3.466 119.120 115.700 -0.076 0.000 2.510 247 S HA 0.493 4.963 4.470 0.000 0.000 0.279 247 S C -0.459 174.164 174.600 0.038 0.000 1.284 247 S CA -0.409 57.790 58.200 -0.002 0.000 1.059 247 S CB 0.129 63.327 63.200 -0.003 0.000 0.901 247 S HN 0.504 nan 8.310 nan 0.000 0.491 248 V N 6.458 126.417 119.914 0.074 0.000 2.789 248 V HA 0.461 4.581 4.120 0.000 0.000 0.311 248 V C -0.069 176.068 176.094 0.072 0.000 1.073 248 V CA -0.929 61.427 62.300 0.093 0.000 0.921 248 V CB 1.887 33.795 31.823 0.141 0.000 1.009 248 V HN 0.831 nan 8.190 nan 0.000 0.426 249 L N 3.563 124.822 121.223 0.060 0.000 2.418 249 L HA 0.423 4.763 4.340 0.000 0.000 0.265 249 L C 1.824 178.726 176.870 0.054 0.000 1.143 249 L CA -0.488 54.382 54.840 0.050 0.000 0.809 249 L CB 1.034 43.118 42.059 0.042 0.000 1.124 249 L HN 0.855 nan 8.230 nan 0.000 0.456 250 R N 1.298 121.825 120.500 0.046 0.000 2.152 250 R HA -0.099 4.241 4.340 0.000 0.000 0.232 250 R C 1.576 177.906 176.300 0.049 0.000 1.117 250 R CA 1.423 57.549 56.100 0.044 0.000 0.981 250 R CB -0.701 29.616 30.300 0.029 0.000 0.870 250 R HN 0.803 nan 8.270 nan 0.000 0.451 251 G N 0.699 109.531 108.800 0.053 0.000 2.498 251 G HA2 -0.148 3.812 3.960 0.000 0.000 0.219 251 G HA3 -0.148 3.812 3.960 0.000 0.000 0.219 251 G C 1.180 176.174 174.900 0.156 0.000 1.119 251 G CA 0.311 45.454 45.100 0.072 0.000 0.766 251 G HN 0.200 nan 8.290 nan 0.000 0.552 252 K N -0.498 119.972 120.400 0.116 0.000 2.373 252 K HA 0.245 4.565 4.320 0.000 0.000 0.200 252 K C 1.901 178.512 176.600 0.019 0.000 1.054 252 K CA -0.437 55.898 56.287 0.080 0.000 1.065 252 K CB 0.239 32.748 32.500 0.015 0.000 0.886 252 K HN 0.262 nan 8.250 nan 0.000 0.546 253 L N 2.296 123.552 121.223 0.055 0.000 2.051 253 L HA -0.208 4.132 4.340 0.000 0.000 0.214 253 L C 2.282 179.171 176.870 0.032 0.000 1.076 253 L CA 2.001 56.866 54.840 0.042 0.000 0.758 253 L CB -0.391 41.702 42.059 0.058 0.000 0.890 253 L HN 0.236 nan 8.230 nan 0.000 0.433 254 Q N -1.502 118.344 119.800 0.076 0.000 2.297 254 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 254 Q C 2.069 178.109 176.000 0.067 0.000 0.962 254 Q CA 1.075 56.934 55.803 0.092 0.000 0.879 254 Q CB -0.061 28.704 28.738 0.044 0.000 0.947 254 Q HN 0.522 nan 8.270 nan 0.000 0.462 255 L N -0.451 120.637 121.223 -0.226 0.000 2.109 255 L HA -0.076 4.264 4.340 0.000 0.000 0.207 255 L C 1.921 178.601 176.870 -0.318 0.000 1.086 255 L CA 1.214 55.676 54.840 -0.631 0.000 0.760 255 L CB -0.422 40.994 42.059 -1.071 0.000 0.910 255 L HN 0.021 nan 8.230 nan 0.000 0.437 256 V N 0.077 119.841 119.914 -0.250 0.000 2.270 256 V HA -0.164 3.956 4.120 0.000 0.000 0.245 256 V C 2.634 178.623 176.094 -0.174 0.000 1.043 256 V CA 1.756 63.869 62.300 -0.312 0.000 1.014 256 V CB -1.553 30.076 31.823 -0.323 0.000 0.645 256 V HN 0.584 nan 8.190 nan 0.000 0.447 257 G N -0.386 108.398 108.800 -0.027 0.000 2.469 257 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 257 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 257 G C 1.677 176.656 174.900 0.132 0.000 1.136 257 G CA 1.758 46.914 45.100 0.095 0.000 0.759 257 G HN 0.492 nan 8.290 nan 0.000 0.562 258 T N 1.511 116.164 114.554 0.165 0.000 2.770 258 T HA 0.106 4.456 4.350 0.000 0.000 0.263 258 T C 2.836 177.509 174.700 -0.046 0.000 1.039 258 T CA 1.359 63.569 62.100 0.183 0.000 1.142 258 T CB -0.379 68.650 68.868 0.268 0.000 0.868 258 T HN 0.372 nan 8.240 nan 0.000 0.435 259 A N 1.501 124.244 122.820 -0.127 0.000 1.940 259 A HA 0.129 4.449 4.320 0.000 0.000 0.219 259 A C 2.607 180.073 177.584 -0.197 0.000 1.176 259 A CA 1.822 53.733 52.037 -0.210 0.000 0.631 259 A CB -1.022 17.830 19.000 -0.246 0.000 0.814 259 A HN 0.507 nan 8.150 nan 0.000 0.446 260 A N -1.271 121.475 122.820 -0.124 0.000 1.898 260 A HA -0.074 4.246 4.320 0.000 0.000 0.216 260 A C 2.132 179.727 177.584 0.019 0.000 1.181 260 A CA 2.100 54.135 52.037 -0.003 0.000 0.620 260 A CB -0.437 18.579 19.000 0.028 0.000 0.819 260 A HN 0.481 nan 8.150 nan 0.000 0.442 261 M N -0.855 118.721 119.600 -0.039 0.000 2.229 261 M HA -0.019 4.461 4.480 0.000 0.000 0.264 261 M C 1.812 178.000 176.300 -0.187 0.000 1.063 261 M CA 1.175 56.467 55.300 -0.013 0.000 1.114 261 M CB -0.619 32.053 32.600 0.120 0.000 1.387 261 M HN 0.378 nan 8.290 nan 0.000 0.420 262 L N -0.416 120.458 121.223 -0.582 0.000 2.005 262 L HA -0.125 4.215 4.340 0.000 0.000 0.207 262 L C 2.037 178.714 176.870 -0.321 0.000 1.072 262 L CA 1.881 56.163 54.840 -0.929 0.000 0.744 262 L CB -0.831 40.673 42.059 -0.925 0.000 0.895 262 L HN 0.360 nan 8.230 nan 0.000 0.433 263 L N -0.584 120.536 121.223 -0.172 0.000 2.017 263 L HA -0.197 4.143 4.340 0.000 0.000 0.208 263 L C 2.691 179.652 176.870 0.152 0.000 1.073 263 L CA 1.301 56.117 54.840 -0.040 0.000 0.745 263 L CB -0.944 41.032 42.059 -0.137 0.000 0.894 263 L HN 0.388 nan 8.230 nan 0.000 0.432 264 A N -0.656 122.316 122.820 0.252 0.000 1.908 264 A HA -0.223 4.097 4.320 0.000 0.000 0.218 264 A C 2.495 180.209 177.584 0.217 0.000 1.181 264 A CA 2.281 54.476 52.037 0.264 0.000 0.627 264 A CB -0.636 18.399 19.000 0.057 0.000 0.818 264 A HN 0.415 nan 8.150 nan 0.000 0.445 265 S N -0.242 115.543 115.700 0.142 0.000 2.345 265 S HA -0.129 4.341 4.470 0.000 0.000 0.220 265 S C 1.926 176.611 174.600 0.140 0.000 1.031 265 S CA 1.485 59.777 58.200 0.155 0.000 0.996 265 S CB -0.272 63.056 63.200 0.213 0.000 0.882 265 S HN 0.623 nan 8.310 nan 0.000 0.445 266 K N 0.087 120.551 120.400 0.107 0.000 2.152 266 K HA -0.093 4.227 4.320 0.000 0.000 0.206 266 K C 1.812 178.488 176.600 0.128 0.000 1.048 266 K CA 1.236 57.580 56.287 0.095 0.000 0.933 266 K CB -0.238 32.300 32.500 0.062 0.000 0.721 266 K HN 0.350 nan 8.250 nan 0.000 0.447 267 F N 1.519 121.495 119.950 0.043 0.000 2.149 267 F HA -0.110 4.417 4.527 0.000 0.000 0.294 267 F C 2.361 178.184 175.800 0.037 0.000 1.095 267 F CA 1.335 59.365 58.000 0.051 0.000 1.276 267 F CB 0.190 39.248 39.000 0.096 0.000 1.023 267 F HN -0.112 nan 8.300 nan 0.000 0.480 268 E N 0.285 120.637 120.200 0.254 0.000 2.166 268 E HA -0.007 4.344 4.350 0.000 0.000 0.192 268 E C 0.470 177.081 176.600 0.018 0.000 0.967 268 E CA 0.314 56.788 56.400 0.124 0.000 0.840 268 E CB -0.158 29.671 29.700 0.216 0.000 0.795 268 E HN 0.213 nan 8.360 nan 0.000 0.470 269 E N 0.297 120.521 120.200 0.041 0.000 2.390 269 E HA 0.049 4.399 4.350 0.000 0.000 0.261 269 E C 1.260 177.816 176.600 -0.074 0.000 1.076 269 E CA 0.021 56.428 56.400 0.011 0.000 0.905 269 E CB 0.885 30.631 29.700 0.075 0.000 0.984 269 E HN 0.228 nan 8.360 nan 0.000 0.427 270 I N 0.408 120.878 120.570 -0.168 0.000 2.584 270 I HA -0.136 4.034 4.170 0.000 0.000 0.255 270 I C 0.041 175.853 176.117 -0.508 0.000 1.145 270 I CA 0.789 61.844 61.300 -0.409 0.000 1.462 270 I CB 0.210 37.840 38.000 -0.617 0.000 1.102 270 I HN 0.317 nan 8.210 nan 0.000 0.433 271 Y N 2.221 122.545 120.300 0.039 0.000 2.594 271 Y HA 0.363 4.913 4.550 0.000 0.000 0.338 271 Y C -2.352 173.590 175.900 0.071 0.000 1.019 271 Y CA -3.494 54.635 58.100 0.048 0.000 1.306 271 Y CB 0.105 38.590 38.460 0.042 0.000 1.094 271 Y HN -0.059 nan 8.280 nan 0.000 0.534 272 P HA 0.289 nan 4.420 nan 0.000 0.279 272 P C -2.613 174.813 177.300 0.209 0.000 1.239 272 P CA -1.398 61.822 63.100 0.200 0.000 0.789 272 P CB 1.331 33.134 31.700 0.171 0.000 0.933 273 P HA 0.082 nan 4.420 nan 0.000 0.270 273 P C -0.023 177.394 177.300 0.195 0.000 1.223 273 P CA -0.057 63.081 63.100 0.063 0.000 0.785 273 P CB 0.376 31.856 31.700 -0.366 0.000 0.923 274 E N 0.168 120.437 120.200 0.116 0.000 2.319 274 E HA 0.115 4.465 4.350 0.000 0.000 0.268 274 E C 0.559 177.309 176.600 0.249 0.000 1.050 274 E CA -0.793 55.707 56.400 0.166 0.000 0.878 274 E CB 0.538 30.296 29.700 0.097 0.000 1.066 274 E HN 0.029 nan 8.360 nan 0.000 0.406 275 V N 1.990 122.061 119.914 0.263 0.000 2.363 275 V HA -0.392 3.728 4.120 0.000 0.000 0.254 275 V C 2.426 178.663 176.094 0.238 0.000 1.074 275 V CA 2.534 65.007 62.300 0.288 0.000 1.069 275 V CB -1.306 30.607 31.823 0.150 0.000 0.659 275 V HN 0.888 nan 8.190 nan 0.000 0.455 276 A N -0.135 122.774 122.820 0.150 0.000 1.917 276 A HA -0.258 4.062 4.320 0.000 0.000 0.219 276 A C 2.215 179.873 177.584 0.125 0.000 1.182 276 A CA 2.020 54.128 52.037 0.119 0.000 0.633 276 A CB -0.434 18.607 19.000 0.068 0.000 0.819 276 A HN 0.572 nan 8.150 nan 0.000 0.448 277 E N -0.576 119.645 120.200 0.035 0.000 2.072 277 E HA -0.134 4.216 4.350 0.000 0.000 0.191 277 E C 1.674 178.206 176.600 -0.114 0.000 0.985 277 E CA 0.958 57.312 56.400 -0.077 0.000 0.801 277 E CB -0.628 28.820 29.700 -0.419 0.000 0.750 277 E HN 0.691 nan 8.360 nan 0.000 0.452 278 F N 0.569 120.520 119.950 0.001 0.000 2.269 278 F HA -0.136 4.391 4.527 0.000 0.000 0.301 278 F C 2.343 178.228 175.800 0.141 0.000 1.082 278 F CA 0.575 58.593 58.000 0.029 0.000 1.360 278 F CB -0.381 38.618 39.000 -0.001 0.000 1.041 278 F HN -0.133 nan 8.300 nan 0.000 0.512 279 V N -1.467 118.626 119.914 0.297 0.000 2.379 279 V HA -0.255 3.865 4.120 0.000 0.000 0.243 279 V C 2.011 178.260 176.094 0.259 0.000 1.035 279 V CA 1.319 63.779 62.300 0.267 0.000 1.035 279 V CB -0.857 31.095 31.823 0.216 0.000 0.673 279 V HN 0.288 nan 8.190 nan 0.000 0.457 280 Y N 2.056 122.432 120.300 0.126 0.000 2.030 280 Y HA -0.339 4.212 4.550 0.000 0.000 0.272 280 Y C 2.366 178.362 175.900 0.160 0.000 1.185 280 Y CA 2.595 60.766 58.100 0.118 0.000 1.120 280 Y CB -0.557 37.965 38.460 0.103 0.000 0.955 280 Y HN 0.390 nan 8.280 nan 0.000 0.495 281 I N -1.400 119.283 120.570 0.188 0.000 2.623 281 I HA -0.194 3.977 4.170 0.000 0.000 0.261 281 I C 1.751 178.064 176.117 0.327 0.000 1.204 281 I CA 1.962 63.396 61.300 0.222 0.000 1.444 281 I CB -1.068 37.115 38.000 0.304 0.000 1.094 281 I HN 0.420 nan 8.210 nan 0.000 0.451 282 T N -2.950 111.746 114.554 0.236 0.000 3.144 282 T HA 0.137 4.488 4.350 0.000 0.000 0.249 282 T C 0.417 175.075 174.700 -0.070 0.000 1.089 282 T CA 0.134 62.294 62.100 0.100 0.000 0.989 282 T CB -0.801 68.179 68.868 0.187 0.000 0.992 282 T HN 0.448 nan 8.240 nan 0.000 0.540 283 D N 2.423 122.765 120.400 -0.096 0.000 2.735 283 D HA -0.136 4.505 4.640 0.000 0.000 0.235 283 D C -0.614 175.622 176.300 -0.107 0.000 1.175 283 D CA 0.821 54.735 54.000 -0.144 0.000 0.683 283 D CB -1.479 39.234 40.800 -0.144 0.000 1.008 283 D HN 0.450 nan 8.370 nan 0.000 0.416 284 D N -0.485 119.886 120.400 -0.049 0.000 2.779 284 D HA -0.213 4.427 4.640 0.000 0.000 0.223 284 D C 0.878 177.115 176.300 -0.106 0.000 1.227 284 D CA 1.377 55.361 54.000 -0.027 0.000 0.653 284 D CB -0.516 40.285 40.800 0.003 0.000 0.973 284 D HN 0.439 nan 8.370 nan 0.000 0.402 285 T N -1.195 113.229 114.554 -0.217 0.000 3.023 285 T HA 0.021 4.371 4.350 0.000 0.000 0.249 285 T C 0.307 174.680 174.700 -0.545 0.000 1.050 285 T CA 0.528 62.355 62.100 -0.455 0.000 1.088 285 T CB 0.422 68.856 68.868 -0.725 0.000 0.946 285 T HN 0.186 nan 8.240 nan 0.000 0.480 286 Y N 1.023 121.325 120.300 0.004 0.000 2.633 286 Y HA 0.570 5.120 4.550 0.000 0.000 0.339 286 Y C 0.517 176.437 175.900 0.033 0.000 1.045 286 Y CA -1.939 56.170 58.100 0.015 0.000 1.098 286 Y CB 0.951 39.423 38.460 0.020 0.000 1.296 286 Y HN -0.104 nan 8.280 nan 0.000 0.494 287 T N -2.917 111.764 114.554 0.212 0.000 2.950 287 T HA 0.359 4.709 4.350 0.000 0.000 0.288 287 T C 0.891 175.664 174.700 0.123 0.000 1.035 287 T CA -0.873 61.307 62.100 0.133 0.000 1.028 287 T CB 1.944 70.867 68.868 0.092 0.000 1.109 287 T HN 0.688 nan 8.240 nan 0.000 0.514 288 K N 0.605 121.066 120.400 0.102 0.000 2.001 288 K HA -0.213 4.107 4.320 0.000 0.000 0.214 288 K C 2.240 178.876 176.600 0.061 0.000 1.050 288 K CA 2.042 58.382 56.287 0.089 0.000 0.934 288 K CB -0.306 32.242 32.500 0.079 0.000 0.718 288 K HN 0.698 nan 8.250 nan 0.000 0.443 289 K N 0.686 121.116 120.400 0.050 0.000 2.127 289 K HA -0.248 4.072 4.320 0.000 0.000 0.208 289 K C 2.104 178.714 176.600 0.018 0.000 1.047 289 K CA 1.990 58.295 56.287 0.029 0.000 0.927 289 K CB -0.022 32.494 32.500 0.027 0.000 0.716 289 K HN 0.268 nan 8.250 nan 0.000 0.450 290 Q N -0.447 119.371 119.800 0.030 0.000 2.046 290 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 290 Q C 2.109 178.083 176.000 -0.043 0.000 0.975 290 Q CA 1.661 57.464 55.803 -0.000 0.000 0.836 290 Q CB 0.022 28.783 28.738 0.037 0.000 0.896 290 Q HN 0.143 nan 8.270 nan 0.000 0.428 291 V N 1.004 120.911 119.914 -0.011 0.000 2.255 291 V HA -0.284 3.836 4.120 0.000 0.000 0.247 291 V C 2.193 178.258 176.094 -0.049 0.000 1.051 291 V CA 1.429 63.708 62.300 -0.036 0.000 1.018 291 V CB -0.561 31.284 31.823 0.037 0.000 0.641 291 V HN 0.356 nan 8.190 nan 0.000 0.445 292 L N -0.165 121.050 121.223 -0.014 0.000 2.012 292 L HA -0.164 4.176 4.340 0.000 0.000 0.210 292 L C 2.626 179.491 176.870 -0.008 0.000 1.073 292 L CA 1.908 56.742 54.840 -0.009 0.000 0.748 292 L CB -1.614 40.453 42.059 0.014 0.000 0.891 292 L HN 0.356 nan 8.230 nan 0.000 0.431 293 R N -1.109 119.378 120.500 -0.021 0.000 2.081 293 R HA -0.203 4.137 4.340 0.000 0.000 0.235 293 R C 2.145 178.432 176.300 -0.021 0.000 1.131 293 R CA 1.444 57.528 56.100 -0.027 0.000 0.960 293 R CB -0.500 29.776 30.300 -0.040 0.000 0.856 293 R HN 0.261 nan 8.270 nan 0.000 0.436 294 M N 1.432 120.990 119.600 -0.071 0.000 2.159 294 M HA -0.146 4.334 4.480 0.000 0.000 0.263 294 M C 1.989 178.212 176.300 -0.129 0.000 1.063 294 M CA 1.643 56.870 55.300 -0.123 0.000 1.110 294 M CB -0.304 32.172 32.600 -0.205 0.000 1.374 294 M HN 0.092 nan 8.290 nan 0.000 0.411 295 E N -1.344 118.790 120.200 -0.110 0.000 2.070 295 E HA -0.333 4.017 4.350 0.000 0.000 0.197 295 E C 2.003 178.536 176.600 -0.111 0.000 1.004 295 E CA 2.035 58.356 56.400 -0.131 0.000 0.805 295 E CB -0.342 29.298 29.700 -0.100 0.000 0.744 295 E HN 0.778 nan 8.360 nan 0.000 0.451 296 H N -0.655 118.340 119.070 -0.125 0.000 2.357 296 H HA -0.114 4.442 4.556 0.000 0.000 0.301 296 H C 2.023 177.288 175.328 -0.105 0.000 1.082 296 H CA 1.554 57.538 56.048 -0.106 0.000 1.342 296 H CB -0.009 29.723 29.762 -0.050 0.000 1.389 296 H HN 0.207 nan 8.280 nan 0.000 0.511 297 L N -0.015 121.268 121.223 0.100 0.000 2.083 297 L HA -0.104 4.237 4.340 0.000 0.000 0.209 297 L C 2.080 179.016 176.870 0.109 0.000 1.083 297 L CA 1.145 56.050 54.840 0.107 0.000 0.752 297 L CB -0.596 41.537 42.059 0.123 0.000 0.899 297 L HN 0.203 nan 8.230 nan 0.000 0.433 298 V N -0.608 119.291 119.914 -0.025 0.000 2.427 298 V HA -0.264 3.856 4.120 0.000 0.000 0.248 298 V C 2.554 178.542 176.094 -0.177 0.000 1.051 298 V CA 1.716 63.983 62.300 -0.054 0.000 1.048 298 V CB -0.410 31.241 31.823 -0.287 0.000 0.666 298 V HN 0.413 nan 8.190 nan 0.000 0.456 299 L N -0.691 120.320 121.223 -0.353 0.000 2.056 299 L HA -0.178 4.162 4.340 0.000 0.000 0.207 299 L C 2.626 179.156 176.870 -0.568 0.000 1.078 299 L CA 1.665 56.095 54.840 -0.683 0.000 0.749 299 L CB -0.469 40.986 42.059 -1.007 0.000 0.901 299 L HN 0.271 nan 8.230 nan 0.000 0.433 300 K N -0.485 119.733 120.400 -0.303 0.000 1.984 300 K HA -0.133 4.187 4.320 0.000 0.000 0.209 300 K C 2.008 178.551 176.600 -0.095 0.000 1.046 300 K CA 1.299 57.506 56.287 -0.133 0.000 0.934 300 K CB -0.325 32.167 32.500 -0.014 0.000 0.717 300 K HN 0.067 nan 8.250 nan 0.000 0.438 301 V N 1.974 121.850 119.914 -0.063 0.000 2.453 301 V HA -0.226 3.894 4.120 0.000 0.000 0.252 301 V C 1.935 177.969 176.094 -0.100 0.000 1.068 301 V CA 1.603 63.848 62.300 -0.092 0.000 1.070 301 V CB -0.404 31.340 31.823 -0.132 0.000 0.664 301 V HN 0.291 nan 8.190 nan 0.000 0.461 302 L N 0.526 121.681 121.223 -0.114 0.000 2.611 302 L HA 0.110 4.450 4.340 0.000 0.000 0.229 302 L C 1.392 178.193 176.870 -0.116 0.000 1.137 302 L CA 0.685 55.447 54.840 -0.131 0.000 0.901 302 L CB -0.744 41.191 42.059 -0.207 0.000 1.098 302 L HN 0.626 nan 8.230 nan 0.000 0.456 303 T N -3.834 110.665 114.554 -0.090 0.000 3.799 303 T HA -0.360 3.990 4.350 0.000 0.000 0.358 303 T C 0.492 175.265 174.700 0.121 0.000 0.759 303 T CA 0.906 63.015 62.100 0.015 0.000 1.869 303 T CB -2.492 66.392 68.868 0.028 0.000 1.837 303 T HN 0.375 nan 8.240 nan 0.000 0.762 304 F N -0.947 118.938 119.950 -0.108 0.000 2.794 304 F HA -0.156 4.371 4.527 0.000 0.000 0.335 304 F C 0.548 176.279 175.800 -0.114 0.000 0.653 304 F CA 1.240 59.169 58.000 -0.117 0.000 1.266 304 F CB -1.512 37.440 39.000 -0.081 0.000 1.666 304 F HN 0.539 nan 8.300 nan 0.000 0.314 305 D N 2.195 122.591 120.400 -0.007 0.000 2.435 305 D HA 0.301 4.941 4.640 0.000 0.000 0.230 305 D C 1.251 177.471 176.300 -0.133 0.000 1.215 305 D CA -0.026 53.960 54.000 -0.024 0.000 0.947 305 D CB 0.501 41.293 40.800 -0.013 0.000 1.048 305 D HN 0.335 nan 8.370 nan 0.000 0.512 306 L N 0.632 121.743 121.223 -0.186 0.000 2.609 306 L HA 0.155 4.495 4.340 0.000 0.000 0.230 306 L C 1.467 178.084 176.870 -0.421 0.000 1.087 306 L CA 0.076 54.687 54.840 -0.382 0.000 0.874 306 L CB 0.250 41.955 42.059 -0.590 0.000 1.114 306 L HN 0.189 nan 8.230 nan 0.000 0.488 307 A N 1.593 124.237 122.820 -0.294 0.000 3.052 307 A HA 0.512 4.832 4.320 0.000 0.000 0.266 307 A C 0.664 178.208 177.584 -0.066 0.000 1.855 307 A CA -0.021 51.928 52.037 -0.145 0.000 1.473 307 A CB -0.838 18.257 19.000 0.158 0.000 1.038 307 A HN 0.227 nan 8.150 nan 0.000 0.619 308 A N 2.384 125.150 122.820 -0.090 0.000 2.310 308 A HA 0.701 5.021 4.320 0.000 0.000 0.299 308 A C -2.659 174.878 177.584 -0.078 0.000 1.147 308 A CA -1.682 50.321 52.037 -0.057 0.000 0.818 308 A CB 0.238 19.228 19.000 -0.017 0.000 1.096 308 A HN 0.437 nan 8.150 nan 0.000 0.495 309 P HA 0.373 nan 4.420 nan 0.000 0.275 309 P C -0.234 177.042 177.300 -0.040 0.000 1.227 309 P CA 0.122 63.150 63.100 -0.120 0.000 0.781 309 P CB 1.212 32.859 31.700 -0.089 0.000 0.906 310 T N -1.978 112.524 114.554 -0.086 0.000 2.896 310 T HA 0.265 4.615 4.350 0.000 0.000 0.297 310 T C 0.905 175.616 174.700 0.020 0.000 1.108 310 T CA -0.722 61.365 62.100 -0.021 0.000 1.004 310 T CB 0.657 69.472 68.868 -0.089 0.000 1.159 310 T HN -0.054 nan 8.240 nan 0.000 0.499 311 V N 1.707 121.636 119.914 0.025 0.000 2.317 311 V HA -0.216 3.904 4.120 0.000 0.000 0.251 311 V C 2.763 178.745 176.094 -0.187 0.000 1.065 311 V CA 2.723 65.026 62.300 0.006 0.000 1.049 311 V CB -1.173 30.653 31.823 0.005 0.000 0.651 311 V HN 1.034 nan 8.190 nan 0.000 0.450 312 N N -0.490 117.916 118.700 -0.491 0.000 2.289 312 N HA -0.201 4.539 4.740 0.000 0.000 0.184 312 N C 1.860 177.148 175.510 -0.370 0.000 1.016 312 N CA 1.333 54.086 53.050 -0.495 0.000 0.872 312 N CB -0.097 38.014 38.487 -0.626 0.000 0.973 312 N HN 0.579 nan 8.380 nan 0.000 0.433 313 Q N -1.581 118.016 119.800 -0.338 0.000 2.245 313 Q HA -0.007 4.334 4.340 0.000 0.000 0.201 313 Q C 1.043 176.729 176.000 -0.524 0.000 0.955 313 Q CA 0.900 56.460 55.803 -0.405 0.000 0.870 313 Q CB 0.050 28.521 28.738 -0.445 0.000 0.945 313 Q HN 0.422 nan 8.270 nan 0.000 0.461 314 F N 0.009 119.716 119.950 -0.405 0.000 2.179 314 F HA -0.063 4.464 4.527 0.000 0.000 0.292 314 F C 1.892 177.158 175.800 -0.889 0.000 1.089 314 F CA 0.685 58.310 58.000 -0.624 0.000 1.295 314 F CB -0.277 38.424 39.000 -0.498 0.000 1.041 314 F HN -0.024 nan 8.300 nan 0.000 0.487 315 L N -0.655 120.289 121.223 -0.464 0.000 2.013 315 L HA -0.300 4.040 4.340 0.000 0.000 0.212 315 L C 2.399 178.623 176.870 -1.078 0.000 1.073 315 L CA 1.825 56.265 54.840 -0.666 0.000 0.753 315 L CB -1.362 40.313 42.059 -0.641 0.000 0.890 315 L HN 0.160 nan 8.230 nan 0.000 0.432 316 T N -0.870 113.204 114.554 -0.801 0.000 2.720 316 T HA -0.248 4.102 4.350 0.000 0.000 0.268 316 T C 1.931 176.436 174.700 -0.326 0.000 1.037 316 T CA 1.540 63.311 62.100 -0.548 0.000 1.144 316 T CB -0.134 68.536 68.868 -0.331 0.000 0.864 316 T HN 0.415 nan 8.240 nan 0.000 0.444 317 Q N -0.499 119.086 119.800 -0.358 0.000 2.016 317 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 317 Q C 2.251 178.150 176.000 -0.169 0.000 0.978 317 Q CA 1.481 57.147 55.803 -0.228 0.000 0.833 317 Q CB -0.334 28.274 28.738 -0.216 0.000 0.895 317 Q HN 0.557 nan 8.270 nan 0.000 0.427 318 Y N -0.142 119.983 120.300 -0.292 0.000 2.151 318 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 318 Y C 2.116 177.789 175.900 -0.378 0.000 1.166 318 Y CA 0.436 58.241 58.100 -0.493 0.000 1.163 318 Y CB -0.913 37.213 38.460 -0.557 0.000 0.974 318 Y HN 0.105 nan 8.280 nan 0.000 0.511 319 F N -0.301 119.515 119.950 -0.222 0.000 2.184 319 F HA -0.252 4.275 4.527 0.000 0.000 0.301 319 F C 2.273 178.104 175.800 0.052 0.000 1.076 319 F CA 0.614 58.590 58.000 -0.041 0.000 1.295 319 F CB -1.384 37.639 39.000 0.038 0.000 1.026 319 F HN 0.100 nan 8.300 nan 0.000 0.494 320 L N -0.956 120.404 121.223 0.227 0.000 2.187 320 L HA -0.222 4.118 4.340 0.000 0.000 0.213 320 L C 1.006 178.088 176.870 0.353 0.000 1.100 320 L CA 1.205 56.199 54.840 0.258 0.000 0.765 320 L CB -0.743 41.476 42.059 0.267 0.000 0.904 320 L HN 0.243 nan 8.230 nan 0.000 0.437 321 H N -0.223 118.911 119.070 0.107 0.000 2.672 321 H HA 0.195 4.751 4.556 0.000 0.000 0.262 321 H C 0.076 175.492 175.328 0.146 0.000 1.577 321 H CA -0.391 55.704 56.048 0.079 0.000 1.183 321 H CB 0.084 29.851 29.762 0.008 0.000 1.546 321 H HN 0.302 nan 8.280 nan 0.000 0.502 322 Q N 1.756 121.708 119.800 0.254 0.000 2.316 322 Q HA 0.168 4.509 4.340 0.000 0.000 0.264 322 Q C -0.656 175.408 176.000 0.107 0.000 0.987 322 Q CA -0.770 55.151 55.803 0.196 0.000 0.852 322 Q CB 2.394 31.231 28.738 0.165 0.000 1.287 322 Q HN 0.359 nan 8.270 nan 0.000 0.448 323 Q N 3.953 123.795 119.800 0.071 0.000 2.616 323 Q HA 0.383 4.724 4.340 0.000 0.000 0.250 323 Q C -2.491 173.522 176.000 0.020 0.000 0.991 323 Q CA -1.383 54.442 55.803 0.037 0.000 0.707 323 Q CB 1.017 29.767 28.738 0.021 0.000 1.247 323 Q HN 0.401 nan 8.270 nan 0.000 0.491 324 P HA 0.605 nan 4.420 nan 0.000 0.290 324 P C -0.928 176.391 177.300 0.030 0.000 1.283 324 P CA -0.745 62.372 63.100 0.027 0.000 0.869 324 P CB 1.318 33.030 31.700 0.020 0.000 1.100 325 A N 2.209 125.055 122.820 0.042 0.000 2.573 325 A HA -0.133 4.187 4.320 0.000 0.000 0.266 325 A C 0.617 178.206 177.584 0.007 0.000 1.007 325 A CA 0.433 52.491 52.037 0.035 0.000 0.878 325 A CB -1.267 17.761 19.000 0.047 0.000 0.886 325 A HN 0.725 nan 8.150 nan 0.000 0.507 326 N N 2.292 120.978 118.700 -0.024 0.000 2.422 326 N HA 0.209 4.949 4.740 0.000 0.000 0.266 326 N C 1.263 176.726 175.510 -0.079 0.000 1.007 326 N CA -0.287 52.739 53.050 -0.040 0.000 0.941 326 N CB 0.664 39.118 38.487 -0.054 0.000 1.115 326 N HN 0.753 nan 8.380 nan 0.000 0.492 327 C N 3.149 122.425 119.300 -0.039 0.000 2.409 327 C HA -0.058 4.402 4.460 0.000 0.000 0.284 327 C C 1.585 176.350 174.990 -0.375 0.000 1.354 327 C CA 0.489 59.452 59.018 -0.093 0.000 1.787 327 C CB -1.160 26.685 27.740 0.175 0.000 1.900 327 C HN 0.781 nan 8.230 nan 0.000 0.520 328 K N 0.383 120.661 120.400 -0.204 0.000 2.436 328 K HA 0.284 4.604 4.320 0.000 0.000 0.198 328 K C 1.696 178.227 176.600 -0.115 0.000 1.174 328 K CA 0.193 56.367 56.287 -0.189 0.000 0.951 328 K CB -0.268 32.210 32.500 -0.036 0.000 1.040 328 K HN 0.251 nan 8.250 nan 0.000 0.536 329 V N 2.827 122.671 119.914 -0.117 0.000 2.332 329 V HA -0.273 3.847 4.120 0.000 0.000 0.248 329 V C 2.061 178.066 176.094 -0.147 0.000 1.055 329 V CA 2.026 64.257 62.300 -0.116 0.000 1.038 329 V CB -0.377 31.361 31.823 -0.143 0.000 0.651 329 V HN 0.331 nan 8.190 nan 0.000 0.450 330 E N -0.177 119.837 120.200 -0.310 0.000 2.012 330 E HA -0.206 4.144 4.350 0.000 0.000 0.197 330 E C 2.418 178.985 176.600 -0.054 0.000 1.007 330 E CA 1.756 57.800 56.400 -0.593 0.000 0.816 330 E CB -0.337 28.957 29.700 -0.677 0.000 0.762 330 E HN 0.498 nan 8.360 nan 0.000 0.451 331 S N 0.960 116.643 115.700 -0.029 0.000 2.372 331 S HA -0.218 4.252 4.470 0.000 0.000 0.227 331 S C 1.916 176.655 174.600 0.232 0.000 1.044 331 S CA 1.185 59.454 58.200 0.115 0.000 1.050 331 S CB -0.380 62.840 63.200 0.032 0.000 0.901 331 S HN 0.159 nan 8.310 nan 0.000 0.447 332 L N 1.906 123.202 121.223 0.122 0.000 2.012 332 L HA -0.066 4.274 4.340 0.000 0.000 0.210 332 L C 2.395 179.371 176.870 0.177 0.000 1.073 332 L CA 2.070 56.969 54.840 0.099 0.000 0.748 332 L CB -1.263 40.807 42.059 0.017 0.000 0.891 332 L HN 0.252 nan 8.230 nan 0.000 0.431 333 A N -0.601 122.357 122.820 0.231 0.000 1.917 333 A HA -0.280 4.040 4.320 0.000 0.000 0.219 333 A C 2.277 180.037 177.584 0.294 0.000 1.182 333 A CA 2.355 54.592 52.037 0.333 0.000 0.633 333 A CB -0.586 18.789 19.000 0.625 0.000 0.819 333 A HN 0.555 nan 8.150 nan 0.000 0.448 334 M N -2.033 117.784 119.600 0.362 0.000 2.082 334 M HA -0.170 4.310 4.480 0.000 0.000 0.258 334 M C 2.234 178.580 176.300 0.076 0.000 1.071 334 M CA 2.220 57.688 55.300 0.280 0.000 1.103 334 M CB -0.915 31.905 32.600 0.367 0.000 1.307 334 M HN 0.557 nan 8.290 nan 0.000 0.409 335 F N 1.553 121.348 119.950 -0.257 0.000 2.045 335 F HA -0.309 4.218 4.527 0.000 0.000 0.297 335 F C 2.030 177.551 175.800 -0.465 0.000 1.114 335 F CA 1.984 59.483 58.000 -0.834 0.000 1.207 335 F CB -0.561 38.013 39.000 -0.709 0.000 0.964 335 F HN -0.010 nan 8.300 nan 0.000 0.486 336 L N 0.058 121.153 121.223 -0.214 0.000 1.994 336 L HA -0.151 4.190 4.340 0.000 0.000 0.208 336 L C 2.916 179.615 176.870 -0.286 0.000 1.071 336 L CA 1.608 56.270 54.840 -0.297 0.000 0.745 336 L CB -1.619 40.384 42.059 -0.093 0.000 0.892 336 L HN 0.371 nan 8.230 nan 0.000 0.431 337 G N -0.732 107.997 108.800 -0.119 0.000 2.446 337 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 337 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 337 G C 1.483 176.320 174.900 -0.105 0.000 1.168 337 G CA 0.920 45.982 45.100 -0.063 0.000 0.771 337 G HN 0.463 nan 8.290 nan 0.000 0.551 338 E N -0.203 119.918 120.200 -0.132 0.000 2.265 338 E HA 0.010 4.360 4.350 0.000 0.000 0.196 338 E C 2.376 178.738 176.600 -0.396 0.000 0.996 338 E CA 0.252 56.517 56.400 -0.226 0.000 0.832 338 E CB -0.166 29.413 29.700 -0.203 0.000 0.756 338 E HN 0.465 nan 8.360 nan 0.000 0.491 339 L N 0.466 121.369 121.223 -0.532 0.000 2.240 339 L HA -0.081 4.259 4.340 0.000 0.000 0.211 339 L C 2.449 179.013 176.870 -0.510 0.000 1.106 339 L CA 1.050 55.548 54.840 -0.571 0.000 0.793 339 L CB -0.210 41.428 42.059 -0.701 0.000 0.927 339 L HN 0.226 nan 8.230 nan 0.000 0.446 340 S N -0.540 114.806 115.700 -0.591 0.000 2.555 340 S HA -0.045 4.425 4.470 0.000 0.000 0.230 340 S C 1.739 176.116 174.600 -0.372 0.000 0.978 340 S CA 0.391 58.078 58.200 -0.855 0.000 0.934 340 S CB -0.329 62.299 63.200 -0.954 0.000 0.766 340 S HN 0.390 nan 8.310 nan 0.000 0.533 341 L N 0.569 121.628 121.223 -0.273 0.000 2.179 341 L HA 0.052 4.392 4.340 0.000 0.000 0.208 341 L C 2.320 179.125 176.870 -0.108 0.000 1.096 341 L CA 0.597 55.335 54.840 -0.170 0.000 0.779 341 L CB -0.513 41.398 42.059 -0.247 0.000 0.922 341 L HN 0.296 nan 8.230 nan 0.000 0.443 342 I N -0.493 119.990 120.570 -0.145 0.000 2.315 342 I HA -0.162 4.008 4.170 0.000 0.000 0.248 342 I C 0.422 176.552 176.117 0.023 0.000 1.117 342 I CA 1.243 62.495 61.300 -0.080 0.000 1.404 342 I CB -0.777 37.110 38.000 -0.188 0.000 1.071 342 I HN 0.223 nan 8.210 nan 0.000 0.419 343 D N 1.835 122.268 120.400 0.054 0.000 2.485 343 D HA 0.351 4.991 4.640 0.000 0.000 0.221 343 D C 1.278 177.674 176.300 0.159 0.000 1.112 343 D CA 0.040 54.133 54.000 0.155 0.000 0.911 343 D CB 1.810 42.769 40.800 0.264 0.000 1.019 343 D HN 0.036 nan 8.370 nan 0.000 0.516 344 A N 2.364 125.229 122.820 0.076 0.000 1.948 344 A HA -0.171 4.149 4.320 0.000 0.000 0.220 344 A C 1.106 178.685 177.584 -0.010 0.000 1.177 344 A CA 1.184 53.237 52.037 0.027 0.000 0.636 344 A CB 0.077 19.049 19.000 -0.047 0.000 0.815 344 A HN 0.371 nan 8.150 nan 0.000 0.449 345 D N -1.342 119.053 120.400 -0.008 0.000 2.329 345 D HA 0.330 4.970 4.640 0.000 0.000 0.232 345 D C -1.837 174.447 176.300 -0.027 0.000 1.088 345 D CA -1.782 52.181 54.000 -0.062 0.000 0.835 345 D CB 1.784 42.547 40.800 -0.062 0.000 1.078 345 D HN 0.127 nan 8.370 nan 0.000 0.495 346 P HA -0.018 nan 4.420 nan 0.000 0.244 346 P C 1.051 178.068 177.300 -0.471 0.000 1.191 346 P CA 0.106 62.985 63.100 -0.369 0.000 0.829 346 P CB 0.335 31.765 31.700 -0.451 0.000 1.008 347 Y N 0.339 120.566 120.300 -0.121 0.000 2.387 347 Y HA -0.178 4.372 4.550 0.000 0.000 0.280 347 Y C 2.077 177.907 175.900 -0.116 0.000 1.196 347 Y CA 0.750 58.807 58.100 -0.072 0.000 1.322 347 Y CB -1.500 36.970 38.460 0.016 0.000 0.970 347 Y HN -0.061 nan 8.280 nan 0.000 0.564 348 L N 0.004 121.193 121.223 -0.057 0.000 2.610 348 L HA -0.043 4.297 4.340 0.000 0.000 0.232 348 L C 1.549 178.335 176.870 -0.140 0.000 1.149 348 L CA 1.224 56.039 54.840 -0.042 0.000 0.872 348 L CB -0.347 41.695 42.059 -0.029 0.000 0.992 348 L HN 0.102 nan 8.230 nan 0.000 0.447 349 K N -1.628 118.557 120.400 -0.359 0.000 2.367 349 K HA 0.107 4.427 4.320 0.000 0.000 0.194 349 K C -0.650 175.718 176.600 -0.386 0.000 1.027 349 K CA 0.140 56.155 56.287 -0.454 0.000 1.075 349 K CB 0.390 32.472 32.500 -0.695 0.000 0.845 349 K HN 0.062 nan 8.250 nan 0.000 0.529 350 Y N 0.849 121.120 120.300 -0.049 0.000 2.429 350 Y HA 0.332 4.882 4.550 0.000 0.000 0.342 350 Y C 0.496 176.371 175.900 -0.041 0.000 1.004 350 Y CA -1.628 56.434 58.100 -0.063 0.000 1.075 350 Y CB 0.777 39.193 38.460 -0.073 0.000 1.214 350 Y HN -0.221 nan 8.280 nan 0.000 0.455 351 L N 4.206 125.485 121.223 0.093 0.000 2.476 351 L HA 0.107 4.447 4.340 0.000 0.000 0.264 351 L C -1.371 175.491 176.870 -0.014 0.000 1.224 351 L CA -1.367 53.485 54.840 0.019 0.000 0.821 351 L CB 0.392 42.435 42.059 -0.026 0.000 1.101 351 L HN 0.454 nan 8.230 nan 0.000 0.488 352 P HA -0.124 nan 4.420 nan 0.000 0.221 352 P C 1.446 178.590 177.300 -0.261 0.000 1.150 352 P CA 1.052 64.151 63.100 -0.001 0.000 0.800 352 P CB 0.197 32.004 31.700 0.178 0.000 0.787 353 S N -1.683 113.583 115.700 -0.724 0.000 2.414 353 S HA -0.064 4.406 4.470 0.000 0.000 0.227 353 S C 1.906 176.287 174.600 -0.365 0.000 1.022 353 S CA 0.937 58.454 58.200 -1.139 0.000 0.958 353 S CB -1.521 60.895 63.200 -1.307 0.000 0.797 353 S HN -0.061 nan 8.310 nan 0.000 0.493 354 V N 2.430 122.122 119.914 -0.369 0.000 2.255 354 V HA -0.052 4.068 4.120 0.000 0.000 0.243 354 V C 2.515 178.435 176.094 -0.291 0.000 1.038 354 V CA 1.703 63.716 62.300 -0.478 0.000 1.008 354 V CB -0.779 30.744 31.823 -0.501 0.000 0.645 354 V HN 0.459 nan 8.190 nan 0.000 0.449 355 I N 0.763 121.248 120.570 -0.141 0.000 2.185 355 I HA -0.337 3.833 4.170 0.000 0.000 0.246 355 I C 2.681 178.800 176.117 0.004 0.000 1.088 355 I CA 1.776 63.067 61.300 -0.014 0.000 1.347 355 I CB -0.651 37.416 38.000 0.112 0.000 1.041 355 I HN 0.337 nan 8.210 nan 0.000 0.415 356 A N 0.868 123.700 122.820 0.020 0.000 1.933 356 A HA -0.135 4.185 4.320 0.000 0.000 0.218 356 A C 2.430 180.191 177.584 0.295 0.000 1.175 356 A CA 1.979 54.105 52.037 0.147 0.000 0.628 356 A CB -1.332 17.749 19.000 0.134 0.000 0.814 356 A HN 0.484 nan 8.150 nan 0.000 0.444 357 G N -0.609 108.281 108.800 0.150 0.000 2.414 357 G HA2 0.047 4.007 3.960 0.000 0.000 0.215 357 G HA3 0.047 4.007 3.960 0.000 0.000 0.215 357 G C 1.800 176.628 174.900 -0.119 0.000 1.188 357 G CA 1.431 46.445 45.100 -0.143 0.000 0.783 357 G HN 0.787 nan 8.290 nan 0.000 0.537 358 A N 1.444 124.153 122.820 -0.186 0.000 1.873 358 A HA 0.108 4.428 4.320 0.000 0.000 0.218 358 A C 2.863 180.501 177.584 0.090 0.000 1.193 358 A CA 2.747 54.717 52.037 -0.111 0.000 0.629 358 A CB -1.080 17.831 19.000 -0.150 0.000 0.826 358 A HN 0.956 nan 8.150 nan 0.000 0.447 359 A N -1.298 121.602 122.820 0.133 0.000 1.892 359 A HA -0.164 4.156 4.320 0.000 0.000 0.218 359 A C 2.066 179.851 177.584 0.334 0.000 1.188 359 A CA 1.971 54.125 52.037 0.196 0.000 0.631 359 A CB -0.813 18.295 19.000 0.181 0.000 0.822 359 A HN 0.710 nan 8.150 nan 0.000 0.447 360 F N -0.020 120.096 119.950 0.277 0.000 2.102 360 F HA -0.170 4.357 4.527 0.000 0.000 0.298 360 F C 2.148 178.146 175.800 0.330 0.000 1.105 360 F CA 2.075 60.304 58.000 0.383 0.000 1.239 360 F CB -0.906 38.422 39.000 0.546 0.000 0.991 360 F HN 0.550 nan 8.300 nan 0.000 0.474 361 H N -0.793 118.396 119.070 0.199 0.000 2.256 361 H HA -0.187 4.369 4.556 0.000 0.000 0.299 361 H C 2.260 177.618 175.328 0.051 0.000 1.071 361 H CA 2.138 58.228 56.048 0.069 0.000 1.280 361 H CB -0.498 29.296 29.762 0.052 0.000 1.370 361 H HN 0.217 nan 8.280 nan 0.000 0.490 362 L N 0.729 122.169 121.223 0.360 0.000 2.103 362 L HA -0.245 4.095 4.340 0.000 0.000 0.215 362 L C 2.474 179.504 176.870 0.267 0.000 1.080 362 L CA 1.950 56.993 54.840 0.337 0.000 0.764 362 L CB -1.241 40.978 42.059 0.267 0.000 0.890 362 L HN 0.543 nan 8.230 nan 0.000 0.435 363 A N -0.389 122.520 122.820 0.148 0.000 1.828 363 A HA -0.194 4.126 4.320 0.000 0.000 0.215 363 A C 2.239 179.828 177.584 0.007 0.000 1.203 363 A CA 1.942 54.023 52.037 0.074 0.000 0.614 363 A CB -1.172 17.871 19.000 0.071 0.000 0.844 363 A HN 0.576 nan 8.150 nan 0.000 0.445 364 L N -2.548 118.589 121.223 -0.144 0.000 2.043 364 L HA -0.222 4.118 4.340 0.000 0.000 0.212 364 L C 2.501 179.336 176.870 -0.059 0.000 1.075 364 L CA 2.750 57.483 54.840 -0.177 0.000 0.752 364 L CB -0.997 40.842 42.059 -0.367 0.000 0.891 364 L HN 0.425 nan 8.230 nan 0.000 0.432 365 Y N 2.084 122.285 120.300 -0.165 0.000 2.014 365 Y HA -0.311 4.239 4.550 0.000 0.000 0.270 365 Y C 2.756 178.657 175.900 0.001 0.000 1.145 365 Y CA 2.662 60.714 58.100 -0.081 0.000 1.106 365 Y CB -1.076 37.395 38.460 0.017 0.000 0.968 365 Y HN 0.240 nan 8.280 nan 0.000 0.484 366 T N -0.375 114.261 114.554 0.136 0.000 2.649 366 T HA -0.237 4.113 4.350 0.000 0.000 0.268 366 T C 1.936 176.627 174.700 -0.016 0.000 1.036 366 T CA 2.231 64.374 62.100 0.072 0.000 1.157 366 T CB -0.835 68.181 68.868 0.247 0.000 0.861 366 T HN 0.260 nan 8.240 nan 0.000 0.445 367 V N 0.887 120.795 119.914 -0.010 0.000 3.052 367 V HA 0.008 4.128 4.120 0.000 0.000 0.254 367 V C 2.506 178.566 176.094 -0.057 0.000 1.100 367 V CA 1.708 63.992 62.300 -0.027 0.000 1.112 367 V CB -0.307 31.505 31.823 -0.019 0.000 0.738 367 V HN 0.788 nan 8.190 nan 0.000 0.469 368 T N -4.926 109.578 114.554 -0.083 0.000 3.176 368 T HA 0.420 4.770 4.350 0.000 0.000 0.259 368 T C 1.500 176.131 174.700 -0.115 0.000 0.978 368 T CA 1.220 63.270 62.100 -0.083 0.000 1.050 368 T CB 1.194 70.021 68.868 -0.069 0.000 1.136 368 T HN 0.807 nan 8.240 nan 0.000 0.465 369 G N 1.235 109.946 108.800 -0.149 0.000 2.205 369 G HA2 -0.120 3.840 3.960 0.000 0.000 0.180 369 G HA3 -0.120 3.840 3.960 0.000 0.000 0.180 369 G C -0.068 174.842 174.900 0.016 0.000 1.004 369 G CA -0.039 44.949 45.100 -0.187 0.000 0.670 369 G HN 0.761 nan 8.290 nan 0.000 0.496 370 Q N 0.441 120.241 119.800 -0.000 0.000 2.407 370 Q HA 0.731 5.071 4.340 0.000 0.000 0.214 370 Q C 0.049 176.027 176.000 -0.037 0.000 1.043 370 Q CA 0.204 56.005 55.803 -0.003 0.000 0.983 370 Q CB 1.004 29.709 28.738 -0.055 0.000 1.211 370 Q HN 0.222 nan 8.270 nan 0.000 0.564 371 S N -0.821 114.834 115.700 -0.076 0.000 2.667 371 S HA 0.248 4.719 4.470 0.000 0.000 0.292 371 S C -1.435 173.149 174.600 -0.027 0.000 1.126 371 S CA -0.860 57.223 58.200 -0.196 0.000 0.881 371 S CB 0.803 64.063 63.200 0.100 0.000 1.132 371 S HN 0.662 nan 8.310 nan 0.000 0.492 372 W N 4.128 125.385 121.300 -0.072 0.000 2.784 372 W HA -0.021 4.639 4.660 0.000 0.000 0.397 372 W C -2.624 173.954 176.519 0.098 0.000 1.158 372 W CA -0.591 56.819 57.345 0.109 0.000 1.220 372 W CB -0.617 28.985 29.460 0.236 0.000 1.310 372 W HN 0.341 nan 8.180 nan 0.000 0.596 373 P HA -0.228 nan 4.420 nan 0.000 0.268 373 P C 0.637 177.683 177.300 -0.424 0.000 1.189 373 P CA 0.835 63.755 63.100 -0.300 0.000 0.771 373 P CB 0.625 32.210 31.700 -0.193 0.000 0.822 374 E N 1.541 121.614 120.200 -0.211 0.000 2.216 374 E HA -0.126 4.224 4.350 0.000 0.000 0.192 374 E C 1.559 178.065 176.600 -0.156 0.000 0.988 374 E CA 1.627 57.937 56.400 -0.151 0.000 0.834 374 E CB -0.513 29.141 29.700 -0.076 0.000 0.772 374 E HN 0.416 nan 8.360 nan 0.000 0.479 375 S N 0.167 115.770 115.700 -0.161 0.000 2.368 375 S HA -0.099 4.372 4.470 0.000 0.000 0.224 375 S C 2.048 176.610 174.600 -0.063 0.000 1.029 375 S CA 0.988 59.110 58.200 -0.130 0.000 0.988 375 S CB -0.550 62.506 63.200 -0.241 0.000 0.838 375 S HN 0.309 nan 8.310 nan 0.000 0.462 376 L N 0.691 121.795 121.223 -0.198 0.000 2.217 376 L HA 0.079 4.419 4.340 0.000 0.000 0.211 376 L C 2.436 179.153 176.870 -0.255 0.000 1.107 376 L CA 0.833 55.437 54.840 -0.393 0.000 0.783 376 L CB -0.551 40.803 42.059 -1.176 0.000 0.919 376 L HN 0.315 nan 8.230 nan 0.000 0.442 377 I N -0.480 119.936 120.570 -0.255 0.000 2.202 377 I HA -0.263 3.907 4.170 0.000 0.000 0.242 377 I C 2.640 178.778 176.117 0.035 0.000 1.091 377 I CA 1.117 62.449 61.300 0.054 0.000 1.368 377 I CB -0.300 37.732 38.000 0.054 0.000 1.058 377 I HN 0.181 nan 8.210 nan 0.000 0.410 378 R N 1.079 121.569 120.500 -0.018 0.000 2.328 378 R HA -0.157 4.183 4.340 0.000 0.000 0.207 378 R C 2.094 178.394 176.300 0.000 0.000 1.056 378 R CA 1.001 57.097 56.100 -0.007 0.000 1.016 378 R CB 0.078 30.363 30.300 -0.026 0.000 0.872 378 R HN 0.319 nan 8.270 nan 0.000 0.471 379 K N -1.016 119.384 120.400 -0.000 0.000 2.240 379 K HA -0.021 4.299 4.320 0.000 0.000 0.202 379 K C 1.781 178.385 176.600 0.007 0.000 1.053 379 K CA 1.276 57.557 56.287 -0.010 0.000 0.973 379 K CB 0.218 32.708 32.500 -0.017 0.000 0.924 379 K HN 0.143 nan 8.250 nan 0.000 0.477 380 T N -3.107 111.472 114.554 0.042 0.000 3.009 380 T HA 0.170 4.520 4.350 0.000 0.000 0.258 380 T C 1.333 175.827 174.700 -0.344 0.000 1.063 380 T CA 0.883 62.967 62.100 -0.026 0.000 1.139 380 T CB 0.148 69.087 68.868 0.118 0.000 0.890 380 T HN 0.411 nan 8.240 nan 0.000 0.471 381 G N 0.642 109.365 108.800 -0.128 0.000 2.132 381 G HA2 -0.178 3.782 3.960 0.000 0.000 0.228 381 G HA3 -0.178 3.782 3.960 0.000 0.000 0.228 381 G C -0.403 174.486 174.900 -0.018 0.000 1.000 381 G CA 0.016 45.060 45.100 -0.093 0.000 0.693 381 G HN 0.592 nan 8.290 nan 0.000 0.515 382 Y N 1.176 121.601 120.300 0.208 0.000 2.341 382 Y HA 0.672 5.222 4.550 0.000 0.000 0.337 382 Y C 1.010 177.031 175.900 0.200 0.000 1.014 382 Y CA -0.899 57.270 58.100 0.116 0.000 1.111 382 Y CB 1.663 40.107 38.460 -0.027 0.000 1.194 382 Y HN 0.360 nan 8.280 nan 0.000 0.462 383 T N -0.213 114.477 114.554 0.226 0.000 2.949 383 T HA 0.441 4.791 4.350 0.000 0.000 0.287 383 T C 0.893 175.578 174.700 -0.025 0.000 1.034 383 T CA -0.933 61.269 62.100 0.170 0.000 1.018 383 T CB 0.964 69.905 68.868 0.122 0.000 1.135 383 T HN 0.514 nan 8.240 nan 0.000 0.532 384 L N 0.078 121.304 121.223 0.005 0.000 2.362 384 L HA 0.005 4.345 4.340 0.000 0.000 0.219 384 L C 2.657 179.450 176.870 -0.129 0.000 1.134 384 L CA 1.178 55.946 54.840 -0.120 0.000 0.807 384 L CB -0.920 41.107 42.059 -0.053 0.000 0.927 384 L HN 0.792 nan 8.230 nan 0.000 0.447 385 E N 1.033 121.195 120.200 -0.063 0.000 2.033 385 E HA -0.136 4.214 4.350 0.000 0.000 0.189 385 E C 2.279 178.826 176.600 -0.088 0.000 0.979 385 E CA 1.637 58.001 56.400 -0.060 0.000 0.802 385 E CB 0.192 29.882 29.700 -0.017 0.000 0.763 385 E HN 0.485 nan 8.360 nan 0.000 0.449 386 S N 0.553 116.208 115.700 -0.075 0.000 2.402 386 S HA -0.023 4.447 4.470 0.000 0.000 0.229 386 S C 2.063 176.526 174.600 -0.229 0.000 1.021 386 S CA 0.557 58.696 58.200 -0.103 0.000 0.974 386 S CB -0.320 62.869 63.200 -0.019 0.000 0.800 386 S HN 0.231 nan 8.310 nan 0.000 0.484 387 L N 0.524 121.576 121.223 -0.285 0.000 2.599 387 L HA 0.207 4.547 4.340 0.000 0.000 0.230 387 L C 2.320 178.978 176.870 -0.354 0.000 1.141 387 L CA 0.452 55.050 54.840 -0.403 0.000 0.877 387 L CB -0.362 41.394 42.059 -0.505 0.000 1.009 387 L HN 0.356 nan 8.230 nan 0.000 0.447 388 K N 0.749 120.989 120.400 -0.267 0.000 2.007 388 K HA -0.106 4.214 4.320 0.000 0.000 0.206 388 K C -0.353 176.118 176.600 -0.215 0.000 1.047 388 K CA 1.092 57.242 56.287 -0.228 0.000 0.937 388 K CB -0.736 31.665 32.500 -0.166 0.000 0.718 388 K HN 0.142 nan 8.250 nan 0.000 0.438 389 P HA -0.282 nan 4.420 nan 0.000 0.217 389 P C 1.468 178.630 177.300 -0.231 0.000 1.158 389 P CA 1.271 64.278 63.100 -0.156 0.000 0.887 389 P CB -0.017 31.615 31.700 -0.113 0.000 0.792 390 C N -1.621 117.339 119.300 -0.566 0.000 2.450 390 C HA -0.026 4.434 4.460 0.000 0.000 0.279 390 C C 2.442 177.271 174.990 -0.269 0.000 1.335 390 C CA 0.204 58.772 59.018 -0.751 0.000 1.749 390 C CB -2.085 24.926 27.740 -1.215 0.000 1.963 390 C HN 0.074 nan 8.230 nan 0.000 0.501 391 L N 1.986 123.054 121.223 -0.257 0.000 1.955 391 L HA -0.166 4.174 4.340 0.000 0.000 0.213 391 L C 2.652 179.497 176.870 -0.041 0.000 1.072 391 L CA 2.935 57.677 54.840 -0.164 0.000 0.755 391 L CB -1.364 40.542 42.059 -0.254 0.000 0.888 391 L HN 0.481 nan 8.230 nan 0.000 0.432 392 M N -2.310 117.263 119.600 -0.046 0.000 2.117 392 M HA -0.194 4.287 4.480 0.000 0.000 0.262 392 M C 1.786 178.152 176.300 0.111 0.000 1.065 392 M CA 1.814 57.145 55.300 0.051 0.000 1.114 392 M CB -1.121 31.488 32.600 0.014 0.000 1.361 392 M HN 0.134 nan 8.290 nan 0.000 0.408 393 D N 1.332 121.769 120.400 0.062 0.000 2.116 393 D HA -0.143 4.497 4.640 0.000 0.000 0.193 393 D C 2.105 178.532 176.300 0.211 0.000 0.998 393 D CA 1.365 55.411 54.000 0.077 0.000 0.836 393 D CB -0.222 40.575 40.800 -0.006 0.000 0.951 393 D HN 0.264 nan 8.370 nan 0.000 0.449 394 L N 0.463 121.844 121.223 0.264 0.000 2.046 394 L HA -0.172 4.168 4.340 0.000 0.000 0.208 394 L C 2.280 179.332 176.870 0.304 0.000 1.077 394 L CA 1.821 56.864 54.840 0.339 0.000 0.747 394 L CB -0.906 41.300 42.059 0.245 0.000 0.896 394 L HN 0.098 nan 8.230 nan 0.000 0.432 395 H N -1.049 118.120 119.070 0.165 0.000 2.352 395 H HA -0.206 4.350 4.556 0.000 0.000 0.299 395 H C 2.246 177.681 175.328 0.178 0.000 1.097 395 H CA 2.160 58.320 56.048 0.186 0.000 1.311 395 H CB 0.008 29.830 29.762 0.099 0.000 1.377 395 H HN 0.383 nan 8.280 nan 0.000 0.504 396 Q N -0.533 119.337 119.800 0.116 0.000 2.124 396 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 396 Q C 2.263 178.311 176.000 0.080 0.000 0.977 396 Q CA 2.139 57.964 55.803 0.038 0.000 0.850 396 Q CB -0.399 28.382 28.738 0.072 0.000 0.901 396 Q HN 0.494 nan 8.270 nan 0.000 0.429 397 T N -0.335 114.324 114.554 0.174 0.000 2.857 397 T HA -0.113 4.237 4.350 0.000 0.000 0.266 397 T C 1.142 175.964 174.700 0.204 0.000 1.048 397 T CA 1.042 63.258 62.100 0.193 0.000 1.139 397 T CB -0.455 68.553 68.868 0.234 0.000 0.874 397 T HN 0.352 nan 8.240 nan 0.000 0.455 398 Y N 2.076 122.411 120.300 0.057 0.000 2.165 398 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 398 Y C 1.900 177.837 175.900 0.061 0.000 1.155 398 Y CA 0.779 58.938 58.100 0.099 0.000 1.164 398 Y CB -0.933 37.614 38.460 0.144 0.000 0.978 398 Y HN 0.171 nan 8.280 nan 0.000 0.513 399 L N 0.021 121.232 121.223 -0.021 0.000 1.961 399 L HA -0.258 4.082 4.340 0.000 0.000 0.210 399 L C 2.552 179.415 176.870 -0.011 0.000 1.072 399 L CA 1.957 56.711 54.840 -0.143 0.000 0.749 399 L CB -0.656 41.276 42.059 -0.211 0.000 0.889 399 L HN -0.043 nan 8.230 nan 0.000 0.432 400 K N -0.126 120.295 120.400 0.034 0.000 2.281 400 K HA -0.167 4.153 4.320 0.000 0.000 0.203 400 K C 2.125 178.798 176.600 0.121 0.000 1.046 400 K CA 0.877 57.203 56.287 0.065 0.000 0.938 400 K CB -0.274 32.266 32.500 0.066 0.000 0.737 400 K HN 0.338 nan 8.250 nan 0.000 0.458 401 A N 2.047 124.967 122.820 0.168 0.000 1.916 401 A HA -0.231 4.089 4.320 0.000 0.000 0.224 401 A C -0.547 177.145 177.584 0.181 0.000 1.366 401 A CA 2.169 54.322 52.037 0.194 0.000 0.692 401 A CB -1.879 17.283 19.000 0.271 0.000 0.841 401 A HN 0.233 nan 8.150 nan 0.000 0.480 402 P HA -0.100 nan 4.420 nan 0.000 0.221 402 P C 1.126 178.487 177.300 0.101 0.000 1.145 402 P CA 1.412 64.582 63.100 0.117 0.000 0.795 402 P CB -0.005 31.747 31.700 0.086 0.000 0.775 403 Q N -2.653 117.204 119.800 0.097 0.000 2.402 403 Q HA 0.001 4.341 4.340 0.000 0.000 0.206 403 Q C 0.854 176.900 176.000 0.078 0.000 0.919 403 Q CA 0.373 56.216 55.803 0.067 0.000 0.923 403 Q CB -0.901 27.859 28.738 0.036 0.000 1.048 403 Q HN 0.378 nan 8.270 nan 0.000 0.515 404 H N 0.012 119.103 119.070 0.036 0.000 2.928 404 H HA 0.092 4.648 4.556 0.000 0.000 0.338 404 H C 0.906 176.251 175.328 0.029 0.000 1.047 404 H CA 0.654 56.720 56.048 0.029 0.000 1.435 404 H CB 1.049 30.826 29.762 0.026 0.000 1.428 404 H HN 0.203 nan 8.280 nan 0.000 0.590 405 A N 5.486 128.399 122.820 0.155 0.000 2.024 405 A HA -0.133 4.187 4.320 0.000 0.000 0.220 405 A C 0.779 178.518 177.584 0.258 0.000 1.164 405 A CA 0.981 53.121 52.037 0.172 0.000 0.643 405 A CB 0.001 19.035 19.000 0.057 0.000 0.806 405 A HN 0.675 nan 8.150 nan 0.000 0.451 406 Q N 0.002 120.062 119.800 0.432 0.000 2.303 406 Q HA 0.380 4.721 4.340 0.000 0.000 0.257 406 Q C -0.496 175.532 176.000 0.046 0.000 0.941 406 Q CA -0.229 55.654 55.803 0.133 0.000 0.931 406 Q CB 1.313 30.054 28.738 0.006 0.000 1.215 406 Q HN 0.426 nan 8.270 nan 0.000 0.437 407 Q N 0.632 120.471 119.800 0.066 0.000 2.171 407 Q HA 0.188 4.529 4.340 0.000 0.000 0.218 407 Q C 0.886 176.928 176.000 0.069 0.000 0.822 407 Q CA -0.008 55.835 55.803 0.068 0.000 0.987 407 Q CB 0.868 29.659 28.738 0.088 0.000 1.144 407 Q HN 0.493 nan 8.270 nan 0.000 0.494 408 S N 0.908 116.642 115.700 0.056 0.000 2.382 408 S HA -0.048 4.423 4.470 0.000 0.000 0.228 408 S C 1.922 176.575 174.600 0.088 0.000 1.027 408 S CA 0.825 59.069 58.200 0.073 0.000 0.991 408 S CB 0.004 63.243 63.200 0.065 0.000 0.823 408 S HN 0.353 nan 8.310 nan 0.000 0.469 409 I N 1.166 121.757 120.570 0.034 0.000 2.142 409 I HA -0.202 3.968 4.170 0.000 0.000 0.240 409 I C 2.635 178.867 176.117 0.192 0.000 1.078 409 I CA 1.271 62.594 61.300 0.038 0.000 1.343 409 I CB -0.338 37.542 38.000 -0.200 0.000 1.046 409 I HN 0.184 nan 8.210 nan 0.000 0.405 410 R N 0.617 121.237 120.500 0.199 0.000 2.105 410 R HA -0.150 4.190 4.340 0.000 0.000 0.239 410 R C 1.988 178.453 176.300 0.273 0.000 1.135 410 R CA 1.058 57.355 56.100 0.329 0.000 0.967 410 R CB -0.227 30.232 30.300 0.266 0.000 0.861 410 R HN 0.334 nan 8.270 nan 0.000 0.442 411 E N 0.570 120.894 120.200 0.206 0.000 2.418 411 E HA -0.152 4.198 4.350 0.000 0.000 0.197 411 E C 1.485 178.213 176.600 0.214 0.000 1.026 411 E CA 0.764 57.269 56.400 0.176 0.000 0.862 411 E CB 0.108 29.885 29.700 0.129 0.000 0.799 411 E HN 0.356 nan 8.360 nan 0.000 0.518 412 K N -0.241 120.346 120.400 0.312 0.000 2.099 412 K HA -0.047 4.273 4.320 0.000 0.000 0.203 412 K C 1.120 178.012 176.600 0.487 0.000 1.047 412 K CA 0.478 56.993 56.287 0.380 0.000 0.963 412 K CB 0.091 32.867 32.500 0.459 0.000 0.759 412 K HN -0.008 nan 8.250 nan 0.000 0.451 413 Y N 1.310 121.804 120.300 0.324 0.000 2.529 413 Y HA 0.152 4.702 4.550 0.000 0.000 0.290 413 Y C 0.769 176.801 175.900 0.220 0.000 1.177 413 Y CA 0.432 58.746 58.100 0.357 0.000 1.305 413 Y CB 0.324 38.929 38.460 0.243 0.000 1.047 413 Y HN -0.079 nan 8.280 nan 0.000 0.522 414 K N 0.826 121.398 120.400 0.287 0.000 2.596 414 K HA 0.028 4.348 4.320 0.000 0.000 0.211 414 K C 0.300 176.972 176.600 0.120 0.000 1.046 414 K CA -0.131 56.257 56.287 0.168 0.000 1.202 414 K CB -0.088 32.493 32.500 0.136 0.000 0.925 414 K HN 0.147 nan 8.250 nan 0.000 0.486 415 N N -0.164 118.609 118.700 0.122 0.000 2.432 415 N HA 0.043 4.783 4.740 0.000 0.000 0.292 415 N C 0.883 176.394 175.510 0.002 0.000 1.193 415 N CA -0.026 53.043 53.050 0.032 0.000 0.878 415 N CB 1.717 40.192 38.487 -0.020 0.000 1.252 415 N HN -0.021 nan 8.380 nan 0.000 0.520 416 S N 2.148 117.817 115.700 -0.051 0.000 2.359 416 S HA -0.220 4.250 4.470 0.000 0.000 0.224 416 S C 1.740 176.276 174.600 -0.107 0.000 1.035 416 S CA 1.430 59.578 58.200 -0.087 0.000 1.018 416 S CB -0.371 62.767 63.200 -0.104 0.000 0.876 416 S HN 0.772 nan 8.310 nan 0.000 0.448 417 K N 0.330 120.623 120.400 -0.178 0.000 2.144 417 K HA -0.193 4.127 4.320 0.000 0.000 0.209 417 K C 0.881 177.369 176.600 -0.187 0.000 1.047 417 K CA 1.802 57.917 56.287 -0.286 0.000 0.927 417 K CB -0.308 31.860 32.500 -0.554 0.000 0.716 417 K HN 0.567 nan 8.250 nan 0.000 0.454 418 Y N -0.636 119.724 120.300 0.099 0.000 2.555 418 Y HA 0.182 4.732 4.550 0.000 0.000 0.259 418 Y C -0.463 175.610 175.900 0.288 0.000 1.179 418 Y CA -0.346 57.807 58.100 0.089 0.000 1.230 418 Y CB 0.104 38.414 38.460 -0.251 0.000 1.146 418 Y HN 0.184 nan 8.280 nan 0.000 0.526 419 H N -1.528 117.593 119.070 0.084 0.000 2.886 419 H HA -0.124 4.432 4.556 0.000 0.000 0.294 419 H C 1.697 177.067 175.328 0.069 0.000 1.246 419 H CA 0.114 56.199 56.048 0.062 0.000 1.142 419 H CB -1.793 28.005 29.762 0.061 0.000 1.358 419 H HN 0.454 nan 8.280 nan 0.000 0.406 420 G N -0.072 108.840 108.800 0.187 0.000 2.420 420 G HA2 -0.323 3.637 3.960 0.000 0.000 0.305 420 G HA3 -0.323 3.637 3.960 0.000 0.000 0.305 420 G C 1.361 176.320 174.900 0.099 0.000 0.971 420 G CA 1.465 46.645 45.100 0.133 0.000 0.843 420 G HN 1.343 nan 8.290 nan 0.000 0.512 421 V N -1.482 118.503 119.914 0.118 0.000 3.330 421 V HA 0.015 4.135 4.120 0.000 0.000 0.273 421 V C 2.251 178.228 176.094 -0.194 0.000 1.179 421 V CA 2.309 64.615 62.300 0.010 0.000 1.174 421 V CB -0.416 31.428 31.823 0.034 0.000 0.794 421 V HN 1.090 nan 8.190 nan 0.000 0.527 422 S N -0.801 114.780 115.700 -0.199 0.000 2.575 422 S HA 0.269 4.740 4.470 0.000 0.000 0.215 422 S C 1.428 175.948 174.600 -0.133 0.000 0.966 422 S CA 0.522 58.456 58.200 -0.444 0.000 0.911 422 S CB -0.144 62.950 63.200 -0.177 0.000 0.780 422 S HN 0.589 nan 8.310 nan 0.000 0.514 423 L N 0.708 121.907 121.223 -0.040 0.000 2.463 423 L HA 0.377 4.717 4.340 0.000 0.000 0.219 423 L C 0.956 177.831 176.870 0.007 0.000 1.088 423 L CA -0.031 54.814 54.840 0.008 0.000 0.849 423 L CB -0.294 41.782 42.059 0.027 0.000 1.012 423 L HN 0.232 nan 8.230 nan 0.000 0.468 424 L N 0.236 121.462 121.223 0.005 0.000 2.453 424 L HA -0.085 4.255 4.340 0.000 0.000 0.274 424 L C -0.053 176.827 176.870 0.017 0.000 1.270 424 L CA 0.246 55.100 54.840 0.024 0.000 0.822 424 L CB -0.128 41.958 42.059 0.046 0.000 1.091 424 L HN 0.157 nan 8.230 nan 0.000 0.546 425 N N 0.805 119.506 118.700 0.002 0.000 2.425 425 N HA 0.273 5.013 4.740 0.000 0.000 0.268 425 N C -2.408 173.033 175.510 -0.115 0.000 0.991 425 N CA -1.105 51.910 53.050 -0.058 0.000 0.931 425 N CB 0.867 39.331 38.487 -0.039 0.000 1.130 425 N HN 0.323 nan 8.380 nan 0.000 0.493 426 P HA 0.120 nan 4.420 nan 0.000 0.270 426 P C -2.571 174.661 177.300 -0.113 0.000 1.242 426 P CA -1.051 61.703 63.100 -0.577 0.000 0.768 426 P CB 0.022 31.071 31.700 -1.085 0.000 0.820 427 P HA -0.118 nan 4.420 nan 0.000 0.253 427 P C 1.151 178.601 177.300 0.250 0.000 1.159 427 P CA 0.520 63.737 63.100 0.195 0.000 0.779 427 P CB 0.475 32.374 31.700 0.333 0.000 0.745 428 E N 3.232 123.509 120.200 0.128 0.000 2.187 428 E HA -0.198 4.152 4.350 0.000 0.000 0.199 428 E C 0.207 176.941 176.600 0.223 0.000 1.004 428 E CA 1.155 57.627 56.400 0.121 0.000 0.813 428 E CB -0.159 29.578 29.700 0.062 0.000 0.736 428 E HN 0.555 nan 8.360 nan 0.000 0.468 429 T N -3.162 111.517 114.554 0.208 0.000 2.896 429 T HA 0.508 4.858 4.350 0.000 0.000 0.297 429 T C 0.528 175.260 174.700 0.053 0.000 1.108 429 T CA -0.946 61.239 62.100 0.142 0.000 1.004 429 T CB 1.628 70.553 68.868 0.094 0.000 1.159 429 T HN 0.099 nan 8.240 nan 0.000 0.499 430 L N -0.052 121.081 121.223 -0.150 0.000 2.701 430 L HA 0.363 4.703 4.340 0.000 0.000 0.238 430 L C 0.116 176.857 176.870 -0.215 0.000 1.106 430 L CA -0.370 54.290 54.840 -0.300 0.000 0.898 430 L CB -0.263 41.463 42.059 -0.554 0.000 1.188 430 L HN 0.805 nan 8.230 nan 0.000 0.508 431 N N 1.297 119.945 118.700 -0.087 0.000 2.608 431 N HA -0.175 4.565 4.740 0.000 0.000 0.273 431 N C -1.023 174.434 175.510 -0.088 0.000 1.133 431 N CA 0.548 53.572 53.050 -0.044 0.000 0.726 431 N CB -0.776 37.730 38.487 0.031 0.000 0.890 431 N HN 0.140 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.162 121.223 -0.101 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.777 54.840 -0.106 0.000 0.813 432 L CB 0.000 41.962 42.059 -0.162 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502