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 1fin_1_B DATA FIRST_RESID 173 DATA SEQUENCE NEVPDYHEDI HTYLREMEVK CKPKVGYMKK QPDITNSMRA ILVDWLVEVG DATA SEQUENCE EEYKLQNETL HLAVNYIDRF LSSMSVLRGK LQLVGTAAML LASKFEEIYP DATA SEQUENCE PEVAEFVYIT DDTYTKKQVL RMEHLVLKVL TFDLAAPTVN QFLTQYFLHQ DATA SEQUENCE QPANCKVESL AMFLGELSLI DADPYLKYLP SVIAGAAFHL ALYTVTGQSW DATA SEQUENCE PESLIRKTGY TLESLKPCLM DLHQTYLKAP QHAQQSIREK YKNSKYHGVS DATA SEQUENCE LLNPPETLNL 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 173 N HA 0.000 nan 4.740 nan 0.000 0.220 173 N C 0.000 175.553 175.510 0.072 0.000 1.280 173 N CA 0.000 53.090 53.050 0.067 0.000 0.885 173 N CB 0.000 38.513 38.487 0.044 0.000 1.341 174 E N 1.488 121.710 120.200 0.037 0.000 2.432 174 E HA -0.101 4.249 4.350 -0.000 0.000 0.207 174 E C -0.466 176.134 176.600 -0.001 0.000 1.204 174 E CA 0.664 57.068 56.400 0.007 0.000 0.971 174 E CB -0.553 29.142 29.700 -0.009 0.000 0.953 174 E HN 0.141 nan 8.360 nan 0.000 0.660 175 V N 2.933 122.865 119.914 0.029 0.000 2.259 175 V HA 0.035 4.155 4.120 -0.000 0.000 0.267 175 V C -1.127 174.944 176.094 -0.037 0.000 1.051 175 V CA -1.169 61.131 62.300 0.000 0.000 0.830 175 V CB 1.388 33.229 31.823 0.029 0.000 1.080 175 V HN 0.052 nan 8.190 nan 0.000 0.467 176 P HA -0.274 nan 4.420 nan 0.000 0.222 176 P C 0.887 178.134 177.300 -0.088 0.000 1.152 176 P CA 1.639 64.694 63.100 -0.074 0.000 0.838 176 P CB 0.366 32.016 31.700 -0.084 0.000 0.771 177 D N -1.171 119.094 120.400 -0.226 0.000 2.203 177 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 177 D C 1.184 177.188 176.300 -0.495 0.000 0.997 177 D CA 1.355 55.085 54.000 -0.449 0.000 0.863 177 D CB -0.820 39.537 40.800 -0.737 0.000 0.928 177 D HN 0.436 nan 8.370 nan 0.000 0.458 178 Y N -1.777 118.566 120.300 0.071 0.000 2.481 178 Y HA 0.221 4.771 4.550 -0.000 0.000 0.247 178 Y C 1.559 177.540 175.900 0.135 0.000 1.151 178 Y CA -0.402 57.747 58.100 0.082 0.000 1.238 178 Y CB -0.232 38.262 38.460 0.056 0.000 1.179 178 Y HN -0.008 nan 8.280 nan 0.000 0.524 179 H N 1.064 120.213 119.070 0.132 0.000 2.319 179 H HA -0.167 4.389 4.556 -0.000 0.000 0.297 179 H C 2.122 177.540 175.328 0.149 0.000 1.097 179 H CA 2.334 58.454 56.048 0.120 0.000 1.285 179 H CB 0.265 30.072 29.762 0.075 0.000 1.368 179 H HN 0.430 nan 8.280 nan 0.000 0.495 180 E N -0.348 119.950 120.200 0.162 0.000 2.017 180 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 180 E C 1.756 178.443 176.600 0.144 0.000 0.997 180 E CA 1.271 57.749 56.400 0.129 0.000 0.804 180 E CB 0.058 29.831 29.700 0.122 0.000 0.757 180 E HN 0.505 nan 8.360 nan 0.000 0.448 181 D N 0.727 121.217 120.400 0.151 0.000 2.157 181 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 181 D C 2.001 178.384 176.300 0.139 0.000 1.004 181 D CA 1.204 55.291 54.000 0.145 0.000 0.854 181 D CB -0.386 40.524 40.800 0.183 0.000 0.936 181 D HN 0.305 nan 8.370 nan 0.000 0.446 182 I N 0.175 120.827 120.570 0.137 0.000 2.226 182 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 182 I C 2.479 178.646 176.117 0.084 0.000 1.100 182 I CA 1.045 62.412 61.300 0.112 0.000 1.374 182 I CB -0.535 37.518 38.000 0.088 0.000 1.057 182 I HN 0.223 nan 8.210 nan 0.000 0.413 183 H N 1.197 120.236 119.070 -0.052 0.000 2.321 183 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 183 H C 2.151 177.515 175.328 0.061 0.000 1.087 183 H CA 2.184 58.200 56.048 -0.053 0.000 1.319 183 H CB 0.180 29.900 29.762 -0.071 0.000 1.379 183 H HN 0.204 nan 8.280 nan 0.000 0.501 184 T N 0.524 115.073 114.554 -0.008 0.000 2.720 184 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 184 T C 1.739 176.455 174.700 0.026 0.000 1.037 184 T CA 1.590 63.671 62.100 -0.032 0.000 1.144 184 T CB -0.756 68.151 68.868 0.066 0.000 0.864 184 T HN 0.418 nan 8.240 nan 0.000 0.444 185 Y N 1.573 121.848 120.300 -0.042 0.000 2.224 185 Y HA 0.008 4.558 4.550 -0.000 0.000 0.289 185 Y C 1.946 177.824 175.900 -0.036 0.000 1.146 185 Y CA 0.750 58.834 58.100 -0.028 0.000 1.182 185 Y CB -0.533 37.915 38.460 -0.020 0.000 0.983 185 Y HN 0.155 nan 8.280 nan 0.000 0.524 186 L N -0.629 120.517 121.223 -0.127 0.000 2.093 186 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 186 L C 2.612 179.489 176.870 0.012 0.000 1.085 186 L CA 0.940 55.654 54.840 -0.211 0.000 0.755 186 L CB -0.459 41.346 42.059 -0.423 0.000 0.904 186 L HN 0.038 nan 8.230 nan 0.000 0.435 187 R N 0.502 121.025 120.500 0.038 0.000 2.120 187 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 187 R C 2.013 178.311 176.300 -0.002 0.000 1.123 187 R CA 1.266 57.404 56.100 0.062 0.000 0.975 187 R CB -0.375 29.856 30.300 -0.115 0.000 0.866 187 R HN 0.563 nan 8.270 nan 0.000 0.446 188 E N -0.239 119.920 120.200 -0.068 0.000 2.028 188 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 188 E C 1.994 178.521 176.600 -0.122 0.000 0.984 188 E CA 0.768 57.122 56.400 -0.077 0.000 0.800 188 E CB -0.096 29.565 29.700 -0.065 0.000 0.758 188 E HN 0.060 nan 8.360 nan 0.000 0.448 189 M N 1.285 120.728 119.600 -0.262 0.000 2.202 189 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 189 M C 2.240 178.489 176.300 -0.085 0.000 1.063 189 M CA 1.547 56.706 55.300 -0.237 0.000 1.097 189 M CB -1.065 31.293 32.600 -0.402 0.000 1.382 189 M HN 0.217 nan 8.290 nan 0.000 0.413 190 E N -0.115 120.075 120.200 -0.017 0.000 2.153 190 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 190 E C 1.853 178.475 176.600 0.037 0.000 0.988 190 E CA 1.536 57.974 56.400 0.063 0.000 0.811 190 E CB -0.493 29.313 29.700 0.177 0.000 0.746 190 E HN 0.277 nan 8.360 nan 0.000 0.466 191 V N 1.254 121.178 119.914 0.016 0.000 2.453 191 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 191 V C 2.125 178.222 176.094 0.005 0.000 1.048 191 V CA 2.074 64.382 62.300 0.013 0.000 1.049 191 V CB -0.327 31.501 31.823 0.009 0.000 0.672 191 V HN 0.262 nan 8.190 nan 0.000 0.457 192 K N -1.260 119.134 120.400 -0.008 0.000 2.305 192 K HA -0.027 4.293 4.320 -0.000 0.000 0.199 192 K C 1.958 178.555 176.600 -0.005 0.000 1.047 192 K CA 1.030 57.311 56.287 -0.010 0.000 0.976 192 K CB -0.207 32.281 32.500 -0.019 0.000 0.765 192 K HN 0.402 nan 8.250 nan 0.000 0.474 193 C N 1.411 120.712 119.300 0.001 0.000 2.495 193 C HA 0.108 4.568 4.460 -0.000 0.000 0.275 193 C C 0.848 175.854 174.990 0.027 0.000 1.392 193 C CA -0.517 58.508 59.018 0.013 0.000 1.766 193 C CB -0.359 27.394 27.740 0.022 0.000 1.933 193 C HN 0.308 nan 8.230 nan 0.000 0.519 194 K N 2.142 122.560 120.400 0.030 0.000 2.510 194 K HA -0.056 4.264 4.320 -0.000 0.000 0.272 194 K C -2.098 174.524 176.600 0.038 0.000 1.025 194 K CA 0.486 56.796 56.287 0.039 0.000 1.134 194 K CB 0.230 32.748 32.500 0.030 0.000 0.827 194 K HN 0.339 nan 8.250 nan 0.000 0.485 195 P HA 0.272 nan 4.420 nan 0.000 0.284 195 P C -1.028 176.329 177.300 0.094 0.000 1.287 195 P CA -0.770 62.364 63.100 0.057 0.000 0.824 195 P CB 0.703 32.448 31.700 0.075 0.000 1.180 196 K N 0.069 120.541 120.400 0.121 0.000 2.402 196 K HA 0.086 4.406 4.320 -0.000 0.000 0.285 196 K C 1.247 177.969 176.600 0.204 0.000 1.054 196 K CA 0.236 56.613 56.287 0.150 0.000 1.001 196 K CB -0.666 31.930 32.500 0.160 0.000 0.946 196 K HN 0.075 nan 8.250 nan 0.000 0.473 197 V N 2.514 122.476 119.914 0.079 0.000 2.282 197 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 197 V C 1.588 177.655 176.094 -0.045 0.000 1.057 197 V CA 2.376 64.683 62.300 0.011 0.000 1.032 197 V CB -0.479 31.318 31.823 -0.044 0.000 0.645 197 V HN 0.950 nan 8.190 nan 0.000 0.447 198 G N -1.457 107.326 108.800 -0.027 0.000 3.609 198 G HA2 0.064 4.024 3.960 -0.000 0.000 0.280 198 G HA3 0.064 4.024 3.960 -0.000 0.000 0.280 198 G C 0.866 175.740 174.900 -0.044 0.000 1.155 198 G CA 0.246 45.302 45.100 -0.073 0.000 0.876 198 G HN 0.688 nan 8.290 nan 0.000 0.535 199 Y N -1.079 119.212 120.300 -0.015 0.000 2.352 199 Y HA 0.050 4.600 4.550 -0.000 0.000 0.292 199 Y C 2.195 178.092 175.900 -0.005 0.000 1.136 199 Y CA 1.117 59.211 58.100 -0.010 0.000 1.227 199 Y CB -0.202 38.255 38.460 -0.005 0.000 0.991 199 Y HN 0.203 nan 8.280 nan 0.000 0.545 200 M N 1.932 121.218 119.600 -0.524 0.000 2.319 200 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 200 M C 2.193 178.432 176.300 -0.101 0.000 1.068 200 M CA 1.965 57.083 55.300 -0.304 0.000 1.118 200 M CB -0.285 32.057 32.600 -0.430 0.000 1.395 200 M HN 0.430 nan 8.290 nan 0.000 0.435 201 K N -0.235 120.106 120.400 -0.099 0.000 2.057 201 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 201 K C 1.268 177.860 176.600 -0.013 0.000 1.049 201 K CA 1.647 57.903 56.287 -0.052 0.000 0.931 201 K CB -0.523 31.946 32.500 -0.052 0.000 0.714 201 K HN 0.258 nan 8.250 nan 0.000 0.440 202 K N 0.670 121.077 120.400 0.012 0.000 2.522 202 K HA 0.015 4.335 4.320 -0.000 0.000 0.194 202 K C -0.060 176.572 176.600 0.053 0.000 1.026 202 K CA -0.037 56.269 56.287 0.032 0.000 1.119 202 K CB 0.215 32.739 32.500 0.040 0.000 0.856 202 K HN 0.203 nan 8.250 nan 0.000 0.513 203 Q N 0.961 120.799 119.800 0.063 0.000 2.307 203 Q HA 0.144 4.484 4.340 -0.000 0.000 0.262 203 Q C -1.812 174.217 176.000 0.048 0.000 0.961 203 Q CA -2.090 53.761 55.803 0.080 0.000 0.882 203 Q CB 1.304 30.127 28.738 0.142 0.000 1.264 203 Q HN -0.144 nan 8.270 nan 0.000 0.446 204 P HA -0.123 nan 4.420 nan 0.000 0.208 204 P C 0.046 177.362 177.300 0.027 0.000 1.200 204 P CA 1.139 64.256 63.100 0.027 0.000 0.924 204 P CB 0.393 32.108 31.700 0.024 0.000 0.774 205 D N -0.072 120.347 120.400 0.032 0.000 2.149 205 D HA 0.005 4.645 4.640 -0.000 0.000 0.206 205 D C 1.135 177.455 176.300 0.033 0.000 0.967 205 D CA 0.170 54.187 54.000 0.029 0.000 0.848 205 D CB -0.651 40.167 40.800 0.030 0.000 0.998 205 D HN 0.221 nan 8.370 nan 0.000 0.474 206 I N -1.415 119.185 120.570 0.049 0.000 2.882 206 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 206 I C 0.390 176.535 176.117 0.046 0.000 1.139 206 I CA -0.110 61.222 61.300 0.055 0.000 1.379 206 I CB 1.243 39.291 38.000 0.080 0.000 1.410 206 I HN -0.248 nan 8.210 nan 0.000 0.594 207 T N 2.095 116.672 114.554 0.038 0.000 2.883 207 T HA 0.367 4.716 4.350 -0.000 0.000 0.296 207 T C 0.656 175.367 174.700 0.018 0.000 1.117 207 T CA -0.543 61.567 62.100 0.017 0.000 1.006 207 T CB 1.344 70.216 68.868 0.007 0.000 1.191 207 T HN 0.833 nan 8.240 nan 0.000 0.508 208 N N 0.534 119.229 118.700 -0.009 0.000 2.132 208 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 208 N C 2.008 177.535 175.510 0.029 0.000 1.015 208 N CA 1.580 54.628 53.050 -0.004 0.000 0.864 208 N CB 0.028 38.498 38.487 -0.028 0.000 1.006 208 N HN 0.534 nan 8.380 nan 0.000 0.430 209 S N 0.706 116.420 115.700 0.022 0.000 2.371 209 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 209 S C 1.940 176.565 174.600 0.043 0.000 1.029 209 S CA 0.708 58.927 58.200 0.032 0.000 0.978 209 S CB -0.125 63.082 63.200 0.012 0.000 0.833 209 S HN 0.217 nan 8.310 nan 0.000 0.466 210 M N 0.884 120.506 119.600 0.037 0.000 2.159 210 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 210 M C 2.657 178.992 176.300 0.060 0.000 1.063 210 M CA 1.583 56.906 55.300 0.039 0.000 1.110 210 M CB -0.604 32.018 32.600 0.036 0.000 1.374 210 M HN 0.414 nan 8.290 nan 0.000 0.411 211 R N 0.844 121.388 120.500 0.073 0.000 2.073 211 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 211 R C 2.275 178.634 176.300 0.099 0.000 1.134 211 R CA 1.693 57.850 56.100 0.096 0.000 0.952 211 R CB -0.306 30.059 30.300 0.108 0.000 0.850 211 R HN 0.344 nan 8.270 nan 0.000 0.433 212 A N 1.237 124.114 122.820 0.096 0.000 1.892 212 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 212 A C 2.173 179.829 177.584 0.120 0.000 1.188 212 A CA 1.760 53.866 52.037 0.114 0.000 0.631 212 A CB -0.605 18.484 19.000 0.149 0.000 0.822 212 A HN 0.397 nan 8.150 nan 0.000 0.447 213 I N -0.918 119.715 120.570 0.105 0.000 2.361 213 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 213 I C 2.391 178.594 176.117 0.144 0.000 1.133 213 I CA 1.158 62.522 61.300 0.107 0.000 1.413 213 I CB -0.244 37.793 38.000 0.062 0.000 1.073 213 I HN 0.436 nan 8.210 nan 0.000 0.424 214 L N 0.178 121.482 121.223 0.135 0.000 2.027 214 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 214 L C 2.409 179.452 176.870 0.288 0.000 1.074 214 L CA 1.683 56.646 54.840 0.204 0.000 0.745 214 L CB -0.326 41.820 42.059 0.144 0.000 0.898 214 L HN -0.049 nan 8.230 nan 0.000 0.433 215 V N 0.071 120.092 119.914 0.178 0.000 2.343 215 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 215 V C 2.297 178.461 176.094 0.117 0.000 1.051 215 V CA 2.028 64.401 62.300 0.123 0.000 1.036 215 V CB -0.879 30.978 31.823 0.056 0.000 0.654 215 V HN 0.612 nan 8.190 nan 0.000 0.451 216 D N -1.046 119.432 120.400 0.131 0.000 2.123 216 D HA -0.295 4.345 4.640 -0.000 0.000 0.196 216 D C 1.899 178.305 176.300 0.177 0.000 0.992 216 D CA 1.777 55.849 54.000 0.121 0.000 0.833 216 D CB -0.260 40.618 40.800 0.130 0.000 0.954 216 D HN 0.569 nan 8.370 nan 0.000 0.455 217 W N 0.755 122.080 121.300 0.042 0.000 2.374 217 W HA -0.063 4.597 4.660 0.000 0.000 0.288 217 W C 1.586 178.139 176.519 0.056 0.000 1.218 217 W CA 0.999 58.374 57.345 0.049 0.000 1.245 217 W CB -0.259 29.232 29.460 0.051 0.000 1.126 217 W HN 0.044 nan 8.180 nan 0.000 0.545 218 L N -0.174 121.045 121.223 -0.006 0.000 2.093 218 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 218 L C 2.276 179.040 176.870 -0.177 0.000 1.085 218 L CA 1.096 55.798 54.840 -0.230 0.000 0.755 218 L CB -1.080 40.964 42.059 -0.025 0.000 0.904 218 L HN -0.127 nan 8.230 nan 0.000 0.435 219 V N -0.311 119.564 119.914 -0.066 0.000 2.287 219 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 219 V C 2.500 178.568 176.094 -0.044 0.000 1.053 219 V CA 1.639 63.923 62.300 -0.026 0.000 1.027 219 V CB -0.503 31.330 31.823 0.016 0.000 0.646 219 V HN 0.441 nan 8.190 nan 0.000 0.447 220 E N 0.340 120.500 120.200 -0.067 0.000 2.012 220 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 220 E C 2.363 178.891 176.600 -0.121 0.000 1.007 220 E CA 1.742 58.103 56.400 -0.066 0.000 0.816 220 E CB -0.785 28.884 29.700 -0.052 0.000 0.762 220 E HN 0.469 nan 8.360 nan 0.000 0.451 221 V N 1.406 121.149 119.914 -0.286 0.000 2.277 221 V HA -0.315 3.805 4.120 -0.000 0.000 0.253 221 V C 2.470 178.526 176.094 -0.063 0.000 1.067 221 V CA 2.287 64.429 62.300 -0.263 0.000 1.047 221 V CB -1.425 30.032 31.823 -0.610 0.000 0.649 221 V HN 0.424 nan 8.190 nan 0.000 0.447 222 G N -0.647 108.107 108.800 -0.077 0.000 2.446 222 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 222 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 222 G C 1.442 176.356 174.900 0.024 0.000 1.168 222 G CA 0.843 45.941 45.100 -0.003 0.000 0.771 222 G HN 0.511 nan 8.290 nan 0.000 0.551 223 E N 0.610 120.813 120.200 0.004 0.000 2.049 223 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 223 E C 2.351 178.930 176.600 -0.035 0.000 1.007 223 E CA 1.520 57.920 56.400 0.001 0.000 0.809 223 E CB -0.467 29.235 29.700 0.004 0.000 0.749 223 E HN 0.548 nan 8.360 nan 0.000 0.450 224 E N 0.226 120.388 120.200 -0.064 0.000 2.130 224 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 224 E C 1.245 177.645 176.600 -0.334 0.000 0.998 224 E CA 1.290 57.580 56.400 -0.183 0.000 0.806 224 E CB -0.314 29.274 29.700 -0.186 0.000 0.738 224 E HN 0.362 nan 8.360 nan 0.000 0.459 225 Y N -0.390 119.845 120.300 -0.108 0.000 2.485 225 Y HA 0.305 4.855 4.550 -0.000 0.000 0.260 225 Y C 0.019 175.865 175.900 -0.089 0.000 1.173 225 Y CA -0.049 57.981 58.100 -0.117 0.000 1.252 225 Y CB 0.486 38.843 38.460 -0.172 0.000 1.123 225 Y HN -0.169 nan 8.280 nan 0.000 0.524 226 K N 0.038 120.453 120.400 0.025 0.000 3.071 226 K HA -0.188 4.132 4.320 -0.000 0.000 0.265 226 K C -0.922 175.693 176.600 0.026 0.000 1.060 226 K CA 0.463 56.757 56.287 0.012 0.000 0.767 226 K CB -2.265 30.230 32.500 -0.009 0.000 1.241 226 K HN 0.337 nan 8.250 nan 0.000 0.486 227 L N 0.477 121.726 121.223 0.043 0.000 2.439 227 L HA 0.284 4.624 4.340 -0.000 0.000 0.259 227 L C 1.220 178.121 176.870 0.052 0.000 1.129 227 L CA -1.129 53.734 54.840 0.037 0.000 0.803 227 L CB 0.533 42.617 42.059 0.042 0.000 1.161 227 L HN 0.055 nan 8.230 nan 0.000 0.462 228 Q N 0.714 120.546 119.800 0.054 0.000 2.492 228 Q HA 0.070 4.410 4.340 -0.000 0.000 0.238 228 Q C 0.465 176.526 176.000 0.101 0.000 1.045 228 Q CA -0.172 55.675 55.803 0.073 0.000 0.934 228 Q CB 0.263 29.038 28.738 0.062 0.000 1.276 228 Q HN 0.458 nan 8.270 nan 0.000 0.521 229 N N 1.012 119.789 118.700 0.128 0.000 2.244 229 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 229 N C 1.457 177.077 175.510 0.184 0.000 1.016 229 N CA 1.024 54.182 53.050 0.180 0.000 0.866 229 N CB 0.047 38.654 38.487 0.199 0.000 0.980 229 N HN 0.584 nan 8.380 nan 0.000 0.430 230 E N 0.369 120.613 120.200 0.074 0.000 2.110 230 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 230 E C 1.466 178.117 176.600 0.086 0.000 0.988 230 E CA 1.441 57.863 56.400 0.037 0.000 0.804 230 E CB -0.387 29.328 29.700 0.025 0.000 0.745 230 E HN 0.182 nan 8.360 nan 0.000 0.458 231 T N 1.248 115.853 114.554 0.084 0.000 2.803 231 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 231 T C 1.667 176.382 174.700 0.026 0.000 1.052 231 T CA 1.104 63.241 62.100 0.061 0.000 1.136 231 T CB -0.226 68.681 68.868 0.065 0.000 0.864 231 T HN 0.182 nan 8.240 nan 0.000 0.467 232 L N -0.140 121.125 121.223 0.071 0.000 2.023 232 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 232 L C 2.456 179.314 176.870 -0.020 0.000 1.073 232 L CA 1.848 56.706 54.840 0.030 0.000 0.745 232 L CB -0.376 41.723 42.059 0.068 0.000 0.900 232 L HN 0.303 nan 8.230 nan 0.000 0.435 233 H N -0.193 118.836 119.070 -0.068 0.000 2.319 233 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 233 H C 2.243 177.467 175.328 -0.173 0.000 1.092 233 H CA 1.942 57.939 56.048 -0.084 0.000 1.302 233 H CB -0.308 29.425 29.762 -0.048 0.000 1.373 233 H HN 0.224 nan 8.280 nan 0.000 0.497 234 L N -0.294 120.862 121.223 -0.111 0.000 1.970 234 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 234 L C 2.755 179.148 176.870 -0.795 0.000 1.071 234 L CA 1.170 55.725 54.840 -0.474 0.000 0.751 234 L CB -0.722 41.056 42.059 -0.468 0.000 0.889 234 L HN 0.363 nan 8.230 nan 0.000 0.432 235 A N -0.517 121.986 122.820 -0.529 0.000 1.958 235 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 235 A C 2.322 179.776 177.584 -0.217 0.000 1.178 235 A CA 2.172 53.982 52.037 -0.378 0.000 0.642 235 A CB -0.950 17.964 19.000 -0.142 0.000 0.816 235 A HN 0.255 nan 8.150 nan 0.000 0.453 236 V N 1.453 121.269 119.914 -0.163 0.000 2.307 236 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 236 V C 2.613 178.686 176.094 -0.034 0.000 1.045 236 V CA 2.101 64.358 62.300 -0.071 0.000 1.024 236 V CB -0.940 30.834 31.823 -0.082 0.000 0.651 236 V HN 0.870 nan 8.190 nan 0.000 0.449 237 N N 0.080 118.733 118.700 -0.077 0.000 2.104 237 N HA -0.256 4.484 4.740 -0.000 0.000 0.190 237 N C 1.944 177.536 175.510 0.138 0.000 1.024 237 N CA 2.055 55.115 53.050 0.017 0.000 0.853 237 N CB -0.333 38.154 38.487 0.000 0.000 1.008 237 N HN 0.479 nan 8.380 nan 0.000 0.424 238 Y N 1.173 121.462 120.300 -0.018 0.000 2.207 238 Y HA -0.051 4.499 4.550 -0.000 0.000 0.287 238 Y C 2.564 178.466 175.900 0.002 0.000 1.156 238 Y CA 0.239 58.322 58.100 -0.028 0.000 1.182 238 Y CB -0.877 37.542 38.460 -0.067 0.000 0.979 238 Y HN 0.056 nan 8.280 nan 0.000 0.521 239 I N 0.088 120.745 120.570 0.145 0.000 2.163 239 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 239 I C 1.944 178.112 176.117 0.085 0.000 1.081 239 I CA 1.658 63.016 61.300 0.096 0.000 1.353 239 I CB -0.349 37.693 38.000 0.070 0.000 1.054 239 I HN 0.040 nan 8.210 nan 0.000 0.407 240 D N 0.324 120.772 120.400 0.079 0.000 2.263 240 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 240 D C 2.323 178.543 176.300 -0.134 0.000 0.971 240 D CA 0.980 54.999 54.000 0.033 0.000 0.867 240 D CB -0.117 40.792 40.800 0.181 0.000 0.929 240 D HN 0.311 nan 8.370 nan 0.000 0.492 241 R N -0.715 119.775 120.500 -0.016 0.000 2.066 241 R HA 0.020 4.360 4.340 -0.000 0.000 0.224 241 R C 2.148 178.405 176.300 -0.072 0.000 1.122 241 R CA 0.306 56.382 56.100 -0.039 0.000 0.974 241 R CB -0.365 29.956 30.300 0.035 0.000 0.871 241 R HN 0.104 nan 8.270 nan 0.000 0.435 242 F N 1.570 121.439 119.950 -0.135 0.000 2.126 242 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 242 F C 1.693 177.371 175.800 -0.202 0.000 1.096 242 F CA 1.435 59.352 58.000 -0.139 0.000 1.255 242 F CB -0.045 38.898 39.000 -0.095 0.000 0.997 242 F HN -0.069 nan 8.300 nan 0.000 0.479 243 L N -0.602 120.571 121.223 -0.083 0.000 2.376 243 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 243 L C 1.979 178.448 176.870 -0.669 0.000 1.133 243 L CA 0.857 55.496 54.840 -0.335 0.000 0.816 243 L CB -0.680 41.168 42.059 -0.352 0.000 0.933 243 L HN 0.054 nan 8.230 nan 0.000 0.449 244 S N -0.828 114.461 115.700 -0.685 0.000 2.607 244 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 244 S C 1.328 175.800 174.600 -0.214 0.000 0.969 244 S CA 0.853 58.799 58.200 -0.422 0.000 0.927 244 S CB -0.017 63.048 63.200 -0.226 0.000 0.772 244 S HN 0.582 nan 8.310 nan 0.000 0.533 245 S N -0.143 115.393 115.700 -0.272 0.000 3.051 245 S HA 0.422 4.892 4.470 -0.000 0.000 0.250 245 S C -0.227 174.192 174.600 -0.301 0.000 0.906 245 S CA -0.613 57.444 58.200 -0.237 0.000 1.234 245 S CB 0.148 63.215 63.200 -0.222 0.000 1.175 245 S HN 0.124 nan 8.310 nan 0.000 0.635 246 M N 1.632 121.034 119.600 -0.329 0.000 2.284 246 M HA 0.427 4.907 4.480 -0.000 0.000 0.281 246 M C -1.005 175.216 176.300 -0.131 0.000 1.083 246 M CA -0.156 54.955 55.300 -0.315 0.000 0.965 246 M CB 1.802 33.988 32.600 -0.690 0.000 1.717 246 M HN 0.071 nan 8.290 nan 0.000 0.479 247 S N 1.969 117.635 115.700 -0.057 0.000 2.523 247 S HA 0.616 5.086 4.470 -0.000 0.000 0.275 247 S C -0.275 174.351 174.600 0.043 0.000 1.281 247 S CA -0.398 57.805 58.200 0.005 0.000 1.050 247 S CB 0.556 63.759 63.200 0.006 0.000 0.937 247 S HN 0.442 nan 8.310 nan 0.000 0.492 248 V N 5.155 125.114 119.914 0.075 0.000 2.656 248 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 248 V C -0.655 175.481 176.094 0.070 0.000 1.051 248 V CA -0.932 61.424 62.300 0.094 0.000 0.893 248 V CB 1.810 33.715 31.823 0.137 0.000 0.999 248 V HN 0.586 nan 8.190 nan 0.000 0.426 249 L N 5.100 126.358 121.223 0.057 0.000 2.305 249 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 249 L C 1.824 178.723 176.870 0.049 0.000 1.085 249 L CA 0.087 54.955 54.840 0.047 0.000 0.813 249 L CB 0.985 43.068 42.059 0.040 0.000 1.157 249 L HN 0.810 nan 8.230 nan 0.000 0.436 250 R N 2.440 122.965 120.500 0.042 0.000 2.198 250 R HA -0.205 4.135 4.340 -0.000 0.000 0.258 250 R C 1.265 177.589 176.300 0.039 0.000 1.173 250 R CA 1.812 57.934 56.100 0.037 0.000 0.991 250 R CB -0.837 29.478 30.300 0.025 0.000 0.879 250 R HN 0.741 nan 8.270 nan 0.000 0.460 251 G N -0.174 108.655 108.800 0.047 0.000 2.920 251 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.208 251 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.208 251 G C 0.961 175.948 174.900 0.146 0.000 1.159 251 G CA -0.124 45.018 45.100 0.071 0.000 0.784 251 G HN 0.138 nan 8.290 nan 0.000 0.535 252 K N -0.237 120.218 120.400 0.092 0.000 2.402 252 K HA 0.236 4.556 4.320 -0.000 0.000 0.203 252 K C 1.777 178.368 176.600 -0.015 0.000 1.077 252 K CA -0.425 55.883 56.287 0.034 0.000 1.051 252 K CB 0.297 32.802 32.500 0.010 0.000 0.907 252 K HN 0.262 nan 8.250 nan 0.000 0.554 253 L N 2.038 123.280 121.223 0.031 0.000 2.127 253 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 253 L C 2.118 178.987 176.870 -0.002 0.000 1.089 253 L CA 1.964 56.817 54.840 0.021 0.000 0.757 253 L CB -0.333 41.751 42.059 0.041 0.000 0.899 253 L HN 0.217 nan 8.230 nan 0.000 0.434 254 Q N -1.546 118.273 119.800 0.031 0.000 2.245 254 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 254 Q C 2.090 178.084 176.000 -0.010 0.000 0.955 254 Q CA 0.871 56.697 55.803 0.037 0.000 0.870 254 Q CB -0.011 28.751 28.738 0.041 0.000 0.945 254 Q HN 0.483 nan 8.270 nan 0.000 0.461 255 L N 0.111 121.112 121.223 -0.369 0.000 2.046 255 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 255 L C 2.071 178.737 176.870 -0.341 0.000 1.077 255 L CA 1.462 55.871 54.840 -0.719 0.000 0.747 255 L CB -0.776 40.697 42.059 -0.976 0.000 0.896 255 L HN 0.037 nan 8.230 nan 0.000 0.432 256 V N -0.035 119.706 119.914 -0.288 0.000 2.343 256 V HA -0.190 3.929 4.120 -0.000 0.000 0.247 256 V C 2.612 178.591 176.094 -0.192 0.000 1.051 256 V CA 1.686 63.780 62.300 -0.343 0.000 1.036 256 V CB -1.518 30.078 31.823 -0.378 0.000 0.654 256 V HN 0.608 nan 8.190 nan 0.000 0.451 257 G N -0.343 108.434 108.800 -0.038 0.000 2.418 257 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 257 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 257 G C 1.689 176.691 174.900 0.171 0.000 1.158 257 G CA 1.530 46.698 45.100 0.113 0.000 0.771 257 G HN 0.479 nan 8.290 nan 0.000 0.545 258 T N 1.586 116.262 114.554 0.203 0.000 2.821 258 T HA 0.064 4.414 4.350 -0.000 0.000 0.267 258 T C 2.765 177.458 174.700 -0.011 0.000 1.046 258 T CA 1.393 63.640 62.100 0.246 0.000 1.139 258 T CB -0.265 68.786 68.868 0.306 0.000 0.871 258 T HN 0.364 nan 8.240 nan 0.000 0.454 259 A N 1.311 124.058 122.820 -0.121 0.000 1.929 259 A HA 0.321 4.641 4.320 -0.000 0.000 0.216 259 A C 2.628 180.103 177.584 -0.182 0.000 1.176 259 A CA 1.499 53.406 52.037 -0.217 0.000 0.628 259 A CB -0.972 17.878 19.000 -0.250 0.000 0.816 259 A HN 0.485 nan 8.150 nan 0.000 0.444 260 A N -0.872 121.884 122.820 -0.107 0.000 1.877 260 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 260 A C 2.158 179.751 177.584 0.015 0.000 1.186 260 A CA 2.207 54.253 52.037 0.015 0.000 0.620 260 A CB -0.494 18.522 19.000 0.026 0.000 0.822 260 A HN 0.474 nan 8.150 nan 0.000 0.443 261 M N -0.726 118.866 119.600 -0.013 0.000 2.117 261 M HA -0.081 4.399 4.480 -0.000 0.000 0.262 261 M C 1.889 178.098 176.300 -0.152 0.000 1.065 261 M CA 1.508 56.819 55.300 0.019 0.000 1.114 261 M CB -0.631 32.088 32.600 0.198 0.000 1.361 261 M HN 0.408 nan 8.290 nan 0.000 0.408 262 L N -0.354 120.525 121.223 -0.573 0.000 2.046 262 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 262 L C 2.013 178.688 176.870 -0.325 0.000 1.077 262 L CA 1.897 56.185 54.840 -0.919 0.000 0.747 262 L CB -0.935 40.461 42.059 -1.105 0.000 0.896 262 L HN 0.396 nan 8.230 nan 0.000 0.432 263 L N -0.382 120.742 121.223 -0.165 0.000 2.017 263 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 263 L C 2.695 179.664 176.870 0.165 0.000 1.073 263 L CA 1.311 56.146 54.840 -0.008 0.000 0.745 263 L CB -0.901 41.148 42.059 -0.018 0.000 0.894 263 L HN 0.397 nan 8.230 nan 0.000 0.432 264 A N -0.949 121.994 122.820 0.206 0.000 1.978 264 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 264 A C 2.472 180.156 177.584 0.167 0.000 1.170 264 A CA 2.112 54.260 52.037 0.185 0.000 0.636 264 A CB -0.513 18.463 19.000 -0.040 0.000 0.810 264 A HN 0.406 nan 8.150 nan 0.000 0.448 265 S N -0.450 115.307 115.700 0.095 0.000 2.371 265 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 265 S C 1.938 176.588 174.600 0.083 0.000 1.029 265 S CA 1.307 59.558 58.200 0.085 0.000 0.978 265 S CB -0.167 63.093 63.200 0.100 0.000 0.833 265 S HN 0.618 nan 8.310 nan 0.000 0.466 266 K N 0.158 120.606 120.400 0.080 0.000 2.057 266 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 266 K C 1.854 178.536 176.600 0.136 0.000 1.049 266 K CA 1.209 57.550 56.287 0.089 0.000 0.931 266 K CB -0.261 32.281 32.500 0.070 0.000 0.714 266 K HN 0.336 nan 8.250 nan 0.000 0.440 267 F N 2.051 122.039 119.950 0.064 0.000 2.074 267 F HA -0.164 4.363 4.527 -0.000 0.000 0.293 267 F C 2.452 178.293 175.800 0.068 0.000 1.116 267 F CA 1.644 59.694 58.000 0.083 0.000 1.212 267 F CB -0.061 39.019 39.000 0.133 0.000 0.998 267 F HN -0.089 nan 8.300 nan 0.000 0.471 268 E N 0.470 120.771 120.200 0.168 0.000 2.086 268 E HA -0.051 4.298 4.350 -0.000 0.000 0.190 268 E C 0.572 177.177 176.600 0.007 0.000 0.975 268 E CA 0.499 56.936 56.400 0.062 0.000 0.813 268 E CB -0.311 29.497 29.700 0.181 0.000 0.768 268 E HN 0.246 nan 8.360 nan 0.000 0.457 269 E N 0.409 120.627 120.200 0.030 0.000 2.404 269 E HA -0.045 4.305 4.350 -0.000 0.000 0.261 269 E C 1.302 177.909 176.600 0.013 0.000 1.074 269 E CA -0.148 56.255 56.400 0.005 0.000 0.917 269 E CB 0.627 30.314 29.700 -0.023 0.000 0.965 269 E HN 0.125 nan 8.360 nan 0.000 0.433 270 I N 1.403 121.996 120.570 0.038 0.000 2.286 270 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 270 I C 0.643 176.892 176.117 0.219 0.000 1.115 270 I CA 1.391 62.762 61.300 0.117 0.000 1.392 270 I CB -0.450 37.664 38.000 0.189 0.000 1.065 270 I HN 0.463 nan 8.210 nan 0.000 0.418 271 Y N -0.433 119.881 120.300 0.023 0.000 2.299 271 Y HA 0.572 5.122 4.550 -0.000 0.000 0.318 271 Y C -3.066 172.865 175.900 0.052 0.000 1.205 271 Y CA -2.736 55.382 58.100 0.031 0.000 1.106 271 Y CB -0.328 38.148 38.460 0.026 0.000 1.246 271 Y HN -0.153 nan 8.280 nan 0.000 0.415 272 P HA 0.377 nan 4.420 nan 0.000 0.274 272 P C -2.667 174.619 177.300 -0.023 0.000 1.256 272 P CA -1.225 61.855 63.100 -0.034 0.000 0.795 272 P CB 0.663 32.394 31.700 0.051 0.000 1.038 273 P HA 0.148 nan 4.420 nan 0.000 0.274 273 P C -0.244 177.160 177.300 0.173 0.000 1.231 273 P CA -0.136 62.979 63.100 0.025 0.000 0.790 273 P CB 0.266 31.821 31.700 -0.242 0.000 0.951 274 E N 0.581 120.855 120.200 0.123 0.000 2.366 274 E HA 0.073 4.423 4.350 -0.000 0.000 0.266 274 E C 0.505 177.244 176.600 0.231 0.000 1.051 274 E CA -0.723 55.767 56.400 0.149 0.000 0.884 274 E CB 0.415 30.179 29.700 0.106 0.000 1.006 274 E HN 0.020 nan 8.360 nan 0.000 0.417 275 V N 2.458 122.490 119.914 0.198 0.000 2.439 275 V HA -0.383 3.737 4.120 -0.000 0.000 0.253 275 V C 2.325 178.557 176.094 0.231 0.000 1.074 275 V CA 2.460 64.889 62.300 0.215 0.000 1.076 275 V CB -1.158 30.717 31.823 0.086 0.000 0.664 275 V HN 0.886 nan 8.190 nan 0.000 0.461 276 A N -0.161 122.755 122.820 0.159 0.000 1.883 276 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 276 A C 2.203 179.879 177.584 0.153 0.000 1.186 276 A CA 1.853 53.973 52.037 0.138 0.000 0.624 276 A CB -0.440 18.614 19.000 0.090 0.000 0.822 276 A HN 0.536 nan 8.150 nan 0.000 0.444 277 E N -0.382 119.862 120.200 0.073 0.000 2.085 277 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 277 E C 1.694 178.241 176.600 -0.087 0.000 0.994 277 E CA 1.156 57.525 56.400 -0.051 0.000 0.801 277 E CB -0.645 28.809 29.700 -0.410 0.000 0.743 277 E HN 0.718 nan 8.360 nan 0.000 0.453 278 F N 0.447 120.401 119.950 0.006 0.000 2.234 278 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 278 F C 2.426 178.318 175.800 0.154 0.000 1.087 278 F CA 0.694 58.721 58.000 0.045 0.000 1.340 278 F CB -0.417 38.580 39.000 -0.006 0.000 1.031 278 F HN -0.132 nan 8.300 nan 0.000 0.500 279 V N -1.375 118.722 119.914 0.305 0.000 2.591 279 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 279 V C 1.951 178.183 176.094 0.230 0.000 1.053 279 V CA 1.384 63.837 62.300 0.254 0.000 1.068 279 V CB -0.945 31.000 31.823 0.204 0.000 0.689 279 V HN 0.348 nan 8.190 nan 0.000 0.462 280 Y N 2.157 122.528 120.300 0.118 0.000 2.114 280 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 280 Y C 2.303 178.280 175.900 0.129 0.000 1.143 280 Y CA 2.250 60.411 58.100 0.103 0.000 1.135 280 Y CB -0.347 38.169 38.460 0.094 0.000 0.980 280 Y HN 0.357 nan 8.280 nan 0.000 0.499 281 I N -0.957 119.765 120.570 0.254 0.000 2.800 281 I HA -0.169 4.001 4.170 -0.000 0.000 0.266 281 I C 1.793 178.080 176.117 0.283 0.000 1.249 281 I CA 1.773 63.217 61.300 0.240 0.000 1.458 281 I CB -1.056 37.096 38.000 0.253 0.000 1.093 281 I HN 0.360 nan 8.210 nan 0.000 0.466 282 T N -3.290 111.378 114.554 0.191 0.000 3.144 282 T HA 0.091 4.441 4.350 -0.000 0.000 0.249 282 T C 0.569 175.222 174.700 -0.077 0.000 1.089 282 T CA 0.072 62.229 62.100 0.094 0.000 0.989 282 T CB -0.441 68.514 68.868 0.144 0.000 0.992 282 T HN 0.437 nan 8.240 nan 0.000 0.540 283 D N 1.943 122.274 120.400 -0.115 0.000 2.837 283 D HA -0.149 4.491 4.640 -0.000 0.000 0.230 283 D C -0.075 176.144 176.300 -0.135 0.000 1.152 283 D CA 1.207 55.107 54.000 -0.167 0.000 0.736 283 D CB -1.678 39.039 40.800 -0.140 0.000 1.084 283 D HN 0.545 nan 8.370 nan 0.000 0.429 284 D N -2.425 117.919 120.400 -0.093 0.000 3.039 284 D HA -0.232 4.408 4.640 -0.000 0.000 0.222 284 D C 1.497 177.727 176.300 -0.118 0.000 1.179 284 D CA 1.626 55.595 54.000 -0.052 0.000 0.880 284 D CB -1.762 39.023 40.800 -0.026 0.000 1.115 284 D HN 0.623 nan 8.370 nan 0.000 0.416 285 T N -2.902 111.495 114.554 -0.262 0.000 2.977 285 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 285 T C 0.662 175.053 174.700 -0.515 0.000 1.105 285 T CA 1.047 62.867 62.100 -0.467 0.000 1.116 285 T CB -0.027 68.400 68.868 -0.735 0.000 0.878 285 T HN 0.260 nan 8.240 nan 0.000 0.509 286 Y N 0.320 120.624 120.300 0.006 0.000 2.570 286 Y HA 0.609 5.159 4.550 -0.000 0.000 0.345 286 Y C 0.606 176.523 175.900 0.029 0.000 1.014 286 Y CA -1.511 56.598 58.100 0.014 0.000 1.063 286 Y CB 1.419 39.889 38.460 0.017 0.000 1.272 286 Y HN -0.121 nan 8.280 nan 0.000 0.477 287 T N 0.172 114.848 114.554 0.204 0.000 2.912 287 T HA 0.193 4.543 4.350 -0.000 0.000 0.280 287 T C 1.104 175.870 174.700 0.111 0.000 0.989 287 T CA -0.891 61.283 62.100 0.123 0.000 0.995 287 T CB 1.402 70.323 68.868 0.088 0.000 1.077 287 T HN 0.660 nan 8.240 nan 0.000 0.531 288 K N 1.283 121.735 120.400 0.087 0.000 2.026 288 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 288 K C 2.143 178.763 176.600 0.034 0.000 1.048 288 K CA 1.711 58.040 56.287 0.069 0.000 0.929 288 K CB -0.124 32.414 32.500 0.063 0.000 0.713 288 K HN 0.523 nan 8.250 nan 0.000 0.439 289 K N 0.262 120.681 120.400 0.032 0.000 2.147 289 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 289 K C 2.082 178.680 176.600 -0.004 0.000 1.049 289 K CA 1.675 57.969 56.287 0.013 0.000 0.936 289 K CB 0.001 32.517 32.500 0.027 0.000 0.722 289 K HN 0.311 nan 8.250 nan 0.000 0.446 290 Q N -0.133 119.673 119.800 0.010 0.000 2.172 290 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 290 Q C 2.022 177.978 176.000 -0.074 0.000 0.964 290 Q CA 1.238 57.029 55.803 -0.019 0.000 0.855 290 Q CB 0.257 29.003 28.738 0.014 0.000 0.918 290 Q HN 0.169 nan 8.270 nan 0.000 0.444 291 V N 0.540 120.425 119.914 -0.048 0.000 2.379 291 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 291 V C 2.006 178.017 176.094 -0.138 0.000 1.044 291 V CA 1.070 63.320 62.300 -0.083 0.000 1.036 291 V CB -0.289 31.529 31.823 -0.008 0.000 0.664 291 V HN 0.299 nan 8.190 nan 0.000 0.453 292 L N -0.146 120.999 121.223 -0.130 0.000 2.056 292 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 292 L C 2.543 179.225 176.870 -0.313 0.000 1.078 292 L CA 1.772 56.477 54.840 -0.226 0.000 0.749 292 L CB -1.255 40.697 42.059 -0.178 0.000 0.901 292 L HN 0.257 nan 8.230 nan 0.000 0.433 293 R N -1.463 118.941 120.500 -0.159 0.000 2.092 293 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 293 R C 2.115 178.379 176.300 -0.060 0.000 1.119 293 R CA 1.424 57.489 56.100 -0.059 0.000 0.970 293 R CB -0.349 29.958 30.300 0.011 0.000 0.864 293 R HN 0.198 nan 8.270 nan 0.000 0.440 294 M N 1.086 120.617 119.600 -0.115 0.000 2.229 294 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 294 M C 1.897 178.097 176.300 -0.167 0.000 1.063 294 M CA 1.657 56.872 55.300 -0.141 0.000 1.114 294 M CB -0.078 32.394 32.600 -0.214 0.000 1.387 294 M HN 0.074 nan 8.290 nan 0.000 0.420 295 E N -1.092 118.984 120.200 -0.207 0.000 2.051 295 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 295 E C 1.870 178.379 176.600 -0.152 0.000 0.991 295 E CA 1.486 57.750 56.400 -0.228 0.000 0.799 295 E CB -0.170 29.361 29.700 -0.282 0.000 0.748 295 E HN 0.610 nan 8.360 nan 0.000 0.449 296 H N 0.174 119.195 119.070 -0.083 0.000 2.353 296 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 296 H C 2.178 177.475 175.328 -0.052 0.000 1.090 296 H CA 1.316 57.330 56.048 -0.057 0.000 1.327 296 H CB -0.454 29.301 29.762 -0.013 0.000 1.383 296 H HN 0.220 nan 8.280 nan 0.000 0.508 297 L N 0.472 121.753 121.223 0.097 0.000 2.017 297 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 297 L C 2.432 179.393 176.870 0.152 0.000 1.073 297 L CA 1.129 56.038 54.840 0.115 0.000 0.745 297 L CB -0.775 41.370 42.059 0.143 0.000 0.894 297 L HN -0.011 nan 8.230 nan 0.000 0.432 298 V N -0.446 119.506 119.914 0.063 0.000 2.295 298 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 298 V C 2.616 178.660 176.094 -0.082 0.000 1.049 298 V CA 2.010 64.340 62.300 0.050 0.000 1.024 298 V CB -0.572 31.126 31.823 -0.209 0.000 0.648 298 V HN 0.431 nan 8.190 nan 0.000 0.447 299 L N -0.286 120.804 121.223 -0.221 0.000 2.043 299 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 299 L C 2.630 179.327 176.870 -0.289 0.000 1.075 299 L CA 2.115 56.676 54.840 -0.466 0.000 0.752 299 L CB -0.546 41.126 42.059 -0.645 0.000 0.891 299 L HN 0.352 nan 8.230 nan 0.000 0.432 300 K N -0.119 120.224 120.400 -0.094 0.000 2.001 300 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 300 K C 1.986 178.570 176.600 -0.027 0.000 1.048 300 K CA 1.504 57.785 56.287 -0.011 0.000 0.932 300 K CB -0.005 32.507 32.500 0.021 0.000 0.715 300 K HN 0.070 nan 8.250 nan 0.000 0.437 301 V N 1.815 121.716 119.914 -0.022 0.000 2.392 301 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 301 V C 2.100 178.150 176.094 -0.073 0.000 1.059 301 V CA 1.540 63.798 62.300 -0.070 0.000 1.051 301 V CB -0.349 31.385 31.823 -0.148 0.000 0.658 301 V HN 0.329 nan 8.190 nan 0.000 0.455 302 L N 0.427 121.601 121.223 -0.081 0.000 2.558 302 L HA 0.084 4.424 4.340 -0.000 0.000 0.225 302 L C 1.245 178.055 176.870 -0.099 0.000 1.128 302 L CA 0.800 55.569 54.840 -0.119 0.000 0.868 302 L CB -0.809 41.115 42.059 -0.224 0.000 1.006 302 L HN 0.650 nan 8.230 nan 0.000 0.454 303 T N -3.485 111.031 114.554 -0.063 0.000 3.803 303 T HA -0.318 4.032 4.350 -0.000 0.000 0.376 303 T C 0.367 175.143 174.700 0.126 0.000 0.761 303 T CA 0.474 62.600 62.100 0.043 0.000 1.962 303 T CB -2.816 66.075 68.868 0.039 0.000 1.780 303 T HN 0.303 nan 8.240 nan 0.000 0.771 304 F N -0.969 118.934 119.950 -0.078 0.000 3.079 304 F HA -0.175 4.352 4.527 -0.000 0.000 0.285 304 F C 0.707 176.448 175.800 -0.099 0.000 0.819 304 F CA 1.494 59.445 58.000 -0.081 0.000 1.067 304 F CB -1.231 37.748 39.000 -0.035 0.000 1.263 304 F HN 0.541 nan 8.300 nan 0.000 0.458 305 D N 1.592 121.970 120.400 -0.036 0.000 2.631 305 D HA 0.263 4.903 4.640 -0.000 0.000 0.227 305 D C 1.372 177.560 176.300 -0.187 0.000 1.146 305 D CA -0.012 53.953 54.000 -0.059 0.000 1.009 305 D CB 0.015 40.791 40.800 -0.040 0.000 1.057 305 D HN 0.346 nan 8.370 nan 0.000 0.509 306 L N 0.065 121.134 121.223 -0.257 0.000 2.416 306 L HA 0.148 4.488 4.340 -0.000 0.000 0.216 306 L C 1.572 178.109 176.870 -0.555 0.000 1.098 306 L CA 0.140 54.696 54.840 -0.473 0.000 0.840 306 L CB 0.077 41.802 42.059 -0.557 0.000 0.981 306 L HN 0.111 nan 8.230 nan 0.000 0.462 307 A N 1.401 123.960 122.820 -0.436 0.000 3.029 307 A HA 0.511 4.831 4.320 -0.000 0.000 0.251 307 A C 0.809 178.342 177.584 -0.087 0.000 1.749 307 A CA -0.108 51.755 52.037 -0.290 0.000 1.386 307 A CB -0.862 18.219 19.000 0.135 0.000 1.043 307 A HN 0.233 nan 8.150 nan 0.000 0.638 308 A N 1.617 124.388 122.820 -0.082 0.000 2.371 308 A HA 0.638 4.958 4.320 -0.000 0.000 0.257 308 A C -2.521 175.057 177.584 -0.011 0.000 1.089 308 A CA -1.413 50.617 52.037 -0.012 0.000 0.794 308 A CB -0.000 19.031 19.000 0.052 0.000 1.029 308 A HN 0.410 nan 8.150 nan 0.000 0.488 309 P HA 0.366 nan 4.420 nan 0.000 0.279 309 P C -0.070 177.265 177.300 0.059 0.000 1.239 309 P CA 0.073 63.159 63.100 -0.023 0.000 0.789 309 P CB 1.210 32.926 31.700 0.027 0.000 0.933 310 T N -2.142 112.436 114.554 0.040 0.000 2.864 310 T HA 0.324 4.674 4.350 -0.000 0.000 0.289 310 T C 0.988 175.786 174.700 0.163 0.000 1.082 310 T CA -0.687 61.476 62.100 0.104 0.000 1.009 310 T CB 0.423 69.312 68.868 0.035 0.000 1.234 310 T HN -0.055 nan 8.240 nan 0.000 0.526 311 V N 1.205 121.228 119.914 0.182 0.000 2.295 311 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 311 V C 2.798 178.882 176.094 -0.018 0.000 1.049 311 V CA 2.336 64.726 62.300 0.149 0.000 1.024 311 V CB -1.360 30.570 31.823 0.179 0.000 0.648 311 V HN 0.951 nan 8.190 nan 0.000 0.447 312 N N 0.157 118.710 118.700 -0.244 0.000 2.037 312 N HA -0.252 4.488 4.740 -0.000 0.000 0.196 312 N C 1.952 177.327 175.510 -0.225 0.000 1.034 312 N CA 2.009 54.871 53.050 -0.313 0.000 0.861 312 N CB -0.239 37.932 38.487 -0.526 0.000 1.039 312 N HN 0.545 nan 8.380 nan 0.000 0.427 313 Q N -1.518 118.157 119.800 -0.208 0.000 2.135 313 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 313 Q C 1.671 177.441 176.000 -0.384 0.000 0.981 313 Q CA 1.310 56.957 55.803 -0.261 0.000 0.856 313 Q CB -0.166 28.400 28.738 -0.286 0.000 0.902 313 Q HN 0.434 nan 8.270 nan 0.000 0.425 314 F N 0.197 119.960 119.950 -0.312 0.000 2.259 314 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 314 F C 1.980 177.196 175.800 -0.973 0.000 1.088 314 F CA 0.716 58.377 58.000 -0.566 0.000 1.358 314 F CB -0.157 38.585 39.000 -0.429 0.000 1.040 314 F HN 0.023 nan 8.300 nan 0.000 0.505 315 L N -0.685 120.234 121.223 -0.507 0.000 2.012 315 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 315 L C 2.406 178.631 176.870 -1.076 0.000 1.073 315 L CA 1.838 56.226 54.840 -0.754 0.000 0.748 315 L CB -1.059 40.666 42.059 -0.557 0.000 0.891 315 L HN 0.115 nan 8.230 nan 0.000 0.431 316 T N -1.325 112.860 114.554 -0.615 0.000 2.699 316 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 316 T C 1.789 176.404 174.700 -0.141 0.000 1.036 316 T CA 1.674 63.604 62.100 -0.284 0.000 1.147 316 T CB -0.173 68.628 68.868 -0.112 0.000 0.862 316 T HN 0.225 nan 8.240 nan 0.000 0.446 317 Q N -0.305 119.362 119.800 -0.221 0.000 2.084 317 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 317 Q C 1.829 177.881 176.000 0.086 0.000 0.978 317 Q CA 1.591 57.355 55.803 -0.064 0.000 0.844 317 Q CB -0.340 28.239 28.738 -0.266 0.000 0.898 317 Q HN 0.619 nan 8.270 nan 0.000 0.426 318 Y N -1.137 119.058 120.300 -0.176 0.000 2.220 318 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 318 Y C 1.892 177.698 175.900 -0.157 0.000 1.129 318 Y CA 0.346 58.250 58.100 -0.327 0.000 1.161 318 Y CB -0.919 37.167 38.460 -0.623 0.000 0.997 318 Y HN 0.097 nan 8.280 nan 0.000 0.522 319 F N 0.067 120.029 119.950 0.020 0.000 2.225 319 F HA -0.222 4.305 4.527 -0.000 0.000 0.302 319 F C 2.021 177.893 175.800 0.120 0.000 1.068 319 F CA 0.593 58.651 58.000 0.098 0.000 1.327 319 F CB -1.409 37.677 39.000 0.143 0.000 1.043 319 F HN 0.072 nan 8.300 nan 0.000 0.506 320 L N -0.837 120.578 121.223 0.320 0.000 2.633 320 L HA -0.158 4.182 4.340 -0.000 0.000 0.235 320 L C 1.304 178.165 176.870 -0.015 0.000 1.163 320 L CA 0.927 55.845 54.840 0.131 0.000 0.859 320 L CB -0.736 41.346 42.059 0.038 0.000 0.973 320 L HN 0.323 nan 8.230 nan 0.000 0.451 321 H N -0.929 118.185 119.070 0.074 0.000 2.528 321 H HA 0.222 4.778 4.556 -0.000 0.000 0.282 321 H C 0.226 175.605 175.328 0.084 0.000 1.097 321 H CA -0.201 55.865 56.048 0.030 0.000 1.121 321 H CB 0.744 30.469 29.762 -0.061 0.000 1.590 321 H HN 0.397 nan 8.280 nan 0.000 0.553 322 Q N 1.641 121.573 119.800 0.221 0.000 2.296 322 Q HA 0.103 4.443 4.340 -0.000 0.000 0.262 322 Q C -0.460 175.609 176.000 0.115 0.000 0.981 322 Q CA 0.031 55.968 55.803 0.223 0.000 0.905 322 Q CB 0.917 29.796 28.738 0.235 0.000 1.186 322 Q HN 0.330 nan 8.270 nan 0.000 0.399 323 Q N 3.526 123.387 119.800 0.103 0.000 2.571 323 Q HA 0.341 4.681 4.340 -0.000 0.000 0.243 323 Q C -2.127 173.902 176.000 0.049 0.000 1.055 323 Q CA -1.059 54.778 55.803 0.057 0.000 0.815 323 Q CB 0.978 29.745 28.738 0.048 0.000 1.151 323 Q HN 0.446 nan 8.270 nan 0.000 0.519 324 P HA 0.641 nan 4.420 nan 0.000 0.309 324 P C -0.962 176.363 177.300 0.043 0.000 1.302 324 P CA -0.956 62.164 63.100 0.033 0.000 0.835 324 P CB 0.908 32.617 31.700 0.014 0.000 1.324 325 A N 1.001 123.842 122.820 0.034 0.000 2.520 325 A HA 0.248 4.568 4.320 -0.000 0.000 0.235 325 A C 0.363 177.949 177.584 0.003 0.000 1.065 325 A CA 0.128 52.182 52.037 0.029 0.000 0.764 325 A CB -0.623 18.388 19.000 0.018 0.000 1.002 325 A HN 0.658 nan 8.150 nan 0.000 0.502 326 N N 0.841 119.532 118.700 -0.016 0.000 2.533 326 N HA 0.112 4.852 4.740 -0.000 0.000 0.289 326 N C 0.313 175.792 175.510 -0.051 0.000 1.103 326 N CA -0.003 53.026 53.050 -0.033 0.000 0.877 326 N CB 1.473 39.946 38.487 -0.023 0.000 1.419 326 N HN 0.771 nan 8.380 nan 0.000 0.517 327 C N 2.877 122.156 119.300 -0.035 0.000 2.472 327 C HA 0.210 4.670 4.460 -0.000 0.000 0.278 327 C C 2.038 177.129 174.990 0.168 0.000 1.447 327 C CA 0.062 59.108 59.018 0.047 0.000 1.773 327 C CB -0.661 27.162 27.740 0.137 0.000 1.793 327 C HN 0.674 nan 8.230 nan 0.000 0.544 328 K N 0.905 121.331 120.400 0.043 0.000 2.137 328 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 328 K C 2.057 178.730 176.600 0.122 0.000 1.052 328 K CA 0.964 57.333 56.287 0.137 0.000 0.961 328 K CB 0.014 32.494 32.500 -0.034 0.000 0.741 328 K HN 0.445 nan 8.250 nan 0.000 0.452 329 V N 2.139 122.076 119.914 0.038 0.000 2.295 329 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 329 V C 1.939 178.066 176.094 0.054 0.000 1.049 329 V CA 1.864 64.180 62.300 0.025 0.000 1.024 329 V CB -0.381 31.430 31.823 -0.020 0.000 0.648 329 V HN 0.387 nan 8.190 nan 0.000 0.447 330 E N 0.146 120.291 120.200 -0.092 0.000 2.049 330 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 330 E C 2.383 179.089 176.600 0.178 0.000 1.007 330 E CA 1.788 58.045 56.400 -0.239 0.000 0.809 330 E CB -0.376 28.968 29.700 -0.593 0.000 0.749 330 E HN 0.503 nan 8.360 nan 0.000 0.450 331 S N 1.015 116.854 115.700 0.232 0.000 2.374 331 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 331 S C 1.919 176.751 174.600 0.386 0.000 1.037 331 S CA 0.999 59.425 58.200 0.378 0.000 1.024 331 S CB -0.274 63.130 63.200 0.339 0.000 0.861 331 S HN 0.131 nan 8.310 nan 0.000 0.456 332 L N 1.695 123.080 121.223 0.270 0.000 2.027 332 L HA 0.039 4.379 4.340 -0.000 0.000 0.206 332 L C 2.397 179.379 176.870 0.187 0.000 1.074 332 L CA 1.926 56.892 54.840 0.211 0.000 0.745 332 L CB -1.122 41.023 42.059 0.144 0.000 0.898 332 L HN 0.253 nan 8.230 nan 0.000 0.433 333 A N -1.015 121.956 122.820 0.251 0.000 1.972 333 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 333 A C 2.168 179.903 177.584 0.252 0.000 1.169 333 A CA 1.907 54.125 52.037 0.302 0.000 0.635 333 A CB -0.486 18.872 19.000 0.597 0.000 0.810 333 A HN 0.484 nan 8.150 nan 0.000 0.446 334 M N -1.908 117.880 119.600 0.314 0.000 2.254 334 M HA -0.002 4.478 4.480 -0.000 0.000 0.265 334 M C 2.079 178.347 176.300 -0.052 0.000 1.066 334 M CA 1.035 56.483 55.300 0.247 0.000 1.123 334 M CB -1.102 31.755 32.600 0.428 0.000 1.388 334 M HN 0.554 nan 8.290 nan 0.000 0.425 335 F N 1.794 121.501 119.950 -0.404 0.000 2.113 335 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 335 F C 1.982 177.463 175.800 -0.533 0.000 1.103 335 F CA 1.443 58.891 58.000 -0.920 0.000 1.248 335 F CB -0.513 38.068 39.000 -0.698 0.000 0.999 335 F HN -0.027 nan 8.300 nan 0.000 0.475 336 L N -0.160 120.732 121.223 -0.551 0.000 2.056 336 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 336 L C 2.814 179.413 176.870 -0.450 0.000 1.078 336 L CA 1.281 55.771 54.840 -0.583 0.000 0.749 336 L CB -1.688 40.153 42.059 -0.364 0.000 0.901 336 L HN 0.324 nan 8.230 nan 0.000 0.433 337 G N -0.346 108.300 108.800 -0.257 0.000 2.418 337 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 337 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 337 G C 1.487 176.259 174.900 -0.212 0.000 1.158 337 G CA 0.791 45.796 45.100 -0.158 0.000 0.771 337 G HN 0.409 nan 8.290 nan 0.000 0.545 338 E N -0.271 119.779 120.200 -0.249 0.000 2.204 338 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 338 E C 2.453 178.810 176.600 -0.406 0.000 0.989 338 E CA 0.219 56.442 56.400 -0.295 0.000 0.824 338 E CB -0.142 29.412 29.700 -0.245 0.000 0.756 338 E HN 0.424 nan 8.360 nan 0.000 0.477 339 L N 0.461 121.354 121.223 -0.550 0.000 2.156 339 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 339 L C 2.634 179.235 176.870 -0.447 0.000 1.095 339 L CA 1.220 55.737 54.840 -0.539 0.000 0.770 339 L CB -0.494 41.148 42.059 -0.695 0.000 0.914 339 L HN 0.269 nan 8.230 nan 0.000 0.439 340 S N 0.269 115.630 115.700 -0.565 0.000 2.419 340 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 340 S C 1.890 176.295 174.600 -0.325 0.000 1.019 340 S CA 0.891 58.617 58.200 -0.789 0.000 0.982 340 S CB -0.668 61.902 63.200 -1.050 0.000 0.789 340 S HN 0.415 nan 8.310 nan 0.000 0.490 341 L N 0.533 121.596 121.223 -0.268 0.000 2.265 341 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 341 L C 2.284 179.110 176.870 -0.074 0.000 1.117 341 L CA 0.744 55.484 54.840 -0.167 0.000 0.782 341 L CB -0.606 41.301 42.059 -0.254 0.000 0.914 341 L HN 0.357 nan 8.230 nan 0.000 0.441 342 I N -0.764 119.754 120.570 -0.088 0.000 2.716 342 I HA -0.061 4.109 4.170 -0.000 0.000 0.259 342 I C 0.157 176.314 176.117 0.067 0.000 1.172 342 I CA 0.890 62.171 61.300 -0.032 0.000 1.478 342 I CB -0.441 37.476 38.000 -0.139 0.000 1.104 342 I HN 0.164 nan 8.210 nan 0.000 0.439 343 D N 1.634 122.115 120.400 0.136 0.000 2.485 343 D HA 0.362 5.002 4.640 -0.000 0.000 0.229 343 D C 1.208 177.615 176.300 0.179 0.000 1.101 343 D CA -0.036 54.083 54.000 0.198 0.000 0.906 343 D CB 1.695 42.659 40.800 0.273 0.000 1.019 343 D HN -0.003 nan 8.370 nan 0.000 0.516 344 A N 2.364 125.241 122.820 0.094 0.000 1.972 344 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 344 A C 1.556 179.127 177.584 -0.022 0.000 1.169 344 A CA 1.113 53.176 52.037 0.043 0.000 0.635 344 A CB -0.103 18.888 19.000 -0.015 0.000 0.810 344 A HN 0.339 nan 8.150 nan 0.000 0.446 345 D N -0.019 120.370 120.400 -0.018 0.000 2.565 345 D HA -0.226 4.414 4.640 -0.000 0.000 0.189 345 D C -0.411 175.817 176.300 -0.120 0.000 1.052 345 D CA 2.411 56.379 54.000 -0.052 0.000 0.889 345 D CB -1.236 39.563 40.800 -0.001 0.000 0.911 345 D HN 0.559 nan 8.370 nan 0.000 0.464 346 P HA 0.105 nan 4.420 nan 0.000 0.411 346 P C 1.160 178.226 177.300 -0.389 0.000 1.133 346 P CA 0.198 63.088 63.100 -0.350 0.000 1.549 346 P CB 0.292 31.674 31.700 -0.529 0.000 1.380 347 Y N 0.591 120.948 120.300 0.095 0.000 2.181 347 Y HA -0.080 4.470 4.550 -0.000 0.000 0.288 347 Y C 2.237 178.205 175.900 0.113 0.000 1.146 347 Y CA 0.684 58.870 58.100 0.144 0.000 1.164 347 Y CB -1.494 37.013 38.460 0.079 0.000 0.982 347 Y HN -0.186 nan 8.280 nan 0.000 0.515 348 L N 1.051 122.343 121.223 0.115 0.000 2.351 348 L HA -0.209 4.131 4.340 -0.000 0.000 0.220 348 L C 2.070 178.936 176.870 -0.006 0.000 1.127 348 L CA 1.624 56.504 54.840 0.068 0.000 0.786 348 L CB -0.937 41.134 42.059 0.020 0.000 0.914 348 L HN 0.352 nan 8.230 nan 0.000 0.443 349 K N -2.430 117.895 120.400 -0.126 0.000 2.417 349 K HA -0.016 4.304 4.320 -0.000 0.000 0.196 349 K C -0.674 175.659 176.600 -0.444 0.000 1.023 349 K CA -0.040 56.056 56.287 -0.318 0.000 1.122 349 K CB 0.103 32.323 32.500 -0.466 0.000 0.850 349 K HN 0.100 nan 8.250 nan 0.000 0.521 350 Y N 0.767 121.072 120.300 0.010 0.000 2.462 350 Y HA 0.366 4.916 4.550 -0.000 0.000 0.346 350 Y C 0.116 176.015 175.900 -0.002 0.000 0.976 350 Y CA -1.160 56.937 58.100 -0.005 0.000 1.044 350 Y CB 1.583 40.058 38.460 0.025 0.000 1.230 350 Y HN -0.187 nan 8.280 nan 0.000 0.455 351 L N 4.637 125.942 121.223 0.137 0.000 2.452 351 L HA 0.148 4.488 4.340 -0.000 0.000 0.267 351 L C -1.443 175.446 176.870 0.032 0.000 1.188 351 L CA -1.443 53.432 54.840 0.059 0.000 0.821 351 L CB 0.720 42.789 42.059 0.017 0.000 1.102 351 L HN 0.467 nan 8.230 nan 0.000 0.470 352 P HA -0.159 nan 4.420 nan 0.000 0.216 352 P C 1.491 178.695 177.300 -0.159 0.000 1.150 352 P CA 1.293 64.412 63.100 0.032 0.000 0.837 352 P CB 0.132 31.942 31.700 0.182 0.000 0.786 353 S N -1.648 113.734 115.700 -0.531 0.000 2.442 353 S HA -0.086 4.384 4.470 -0.000 0.000 0.236 353 S C 1.889 176.488 174.600 -0.001 0.000 1.007 353 S CA 1.144 58.928 58.200 -0.693 0.000 0.965 353 S CB -1.521 61.234 63.200 -0.741 0.000 0.773 353 S HN -0.019 nan 8.310 nan 0.000 0.504 354 V N 1.768 121.631 119.914 -0.086 0.000 2.426 354 V HA 0.087 4.207 4.120 -0.000 0.000 0.242 354 V C 2.337 178.324 176.094 -0.179 0.000 1.036 354 V CA 1.073 63.246 62.300 -0.213 0.000 1.044 354 V CB -0.596 31.077 31.823 -0.249 0.000 0.688 354 V HN 0.438 nan 8.190 nan 0.000 0.462 355 I N 0.834 121.339 120.570 -0.109 0.000 2.361 355 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 355 I C 2.622 178.717 176.117 -0.036 0.000 1.133 355 I CA 1.391 62.618 61.300 -0.121 0.000 1.413 355 I CB -0.488 37.465 38.000 -0.079 0.000 1.073 355 I HN 0.297 nan 8.210 nan 0.000 0.424 356 A N 0.946 123.805 122.820 0.065 0.000 1.898 356 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 356 A C 2.456 180.274 177.584 0.391 0.000 1.181 356 A CA 1.681 53.855 52.037 0.228 0.000 0.620 356 A CB -1.309 17.835 19.000 0.240 0.000 0.819 356 A HN 0.430 nan 8.150 nan 0.000 0.442 357 G N -0.442 108.509 108.800 0.252 0.000 2.418 357 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.217 357 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.217 357 G C 1.717 176.465 174.900 -0.253 0.000 1.158 357 G CA 1.494 46.485 45.100 -0.181 0.000 0.771 357 G HN 0.764 nan 8.290 nan 0.000 0.545 358 A N 1.138 123.844 122.820 -0.190 0.000 1.872 358 A HA 0.371 4.691 4.320 -0.000 0.000 0.214 358 A C 2.831 180.437 177.584 0.037 0.000 1.187 358 A CA 2.076 54.030 52.037 -0.139 0.000 0.614 358 A CB -0.848 18.033 19.000 -0.198 0.000 0.826 358 A HN 0.779 nan 8.150 nan 0.000 0.442 359 A N -1.190 121.669 122.820 0.066 0.000 1.940 359 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 359 A C 2.044 179.781 177.584 0.254 0.000 1.176 359 A CA 1.728 53.827 52.037 0.102 0.000 0.631 359 A CB -0.718 18.329 19.000 0.078 0.000 0.814 359 A HN 0.672 nan 8.150 nan 0.000 0.446 360 F N -0.047 120.057 119.950 0.256 0.000 2.146 360 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 360 F C 2.182 178.202 175.800 0.366 0.000 1.096 360 F CA 2.127 60.366 58.000 0.399 0.000 1.275 360 F CB -0.532 38.819 39.000 0.586 0.000 1.008 360 F HN 0.518 nan 8.300 nan 0.000 0.480 361 H N -0.801 118.377 119.070 0.180 0.000 2.395 361 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 361 H C 2.043 177.387 175.328 0.027 0.000 1.070 361 H CA 1.768 57.857 56.048 0.069 0.000 1.356 361 H CB -0.274 29.527 29.762 0.066 0.000 1.401 361 H HN 0.284 nan 8.280 nan 0.000 0.524 362 L N 0.735 122.009 121.223 0.085 0.000 2.005 362 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 362 L C 2.521 179.434 176.870 0.071 0.000 1.072 362 L CA 2.027 56.922 54.840 0.091 0.000 0.744 362 L CB -1.567 40.572 42.059 0.134 0.000 0.895 362 L HN 0.425 nan 8.230 nan 0.000 0.433 363 A N -0.638 122.203 122.820 0.035 0.000 1.883 363 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 363 A C 2.311 179.877 177.584 -0.030 0.000 1.186 363 A CA 2.179 54.237 52.037 0.034 0.000 0.624 363 A CB -1.150 17.893 19.000 0.072 0.000 0.822 363 A HN 0.487 nan 8.150 nan 0.000 0.444 364 L N -1.909 119.211 121.223 -0.172 0.000 2.012 364 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 364 L C 2.367 179.169 176.870 -0.114 0.000 1.073 364 L CA 2.472 57.176 54.840 -0.226 0.000 0.748 364 L CB -0.719 41.058 42.059 -0.470 0.000 0.891 364 L HN 0.524 nan 8.230 nan 0.000 0.431 365 Y N -0.080 120.048 120.300 -0.287 0.000 2.163 365 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 365 Y C 2.473 178.310 175.900 -0.104 0.000 1.136 365 Y CA 2.249 60.205 58.100 -0.240 0.000 1.147 365 Y CB -0.785 37.451 38.460 -0.373 0.000 0.987 365 Y HN 0.206 nan 8.280 nan 0.000 0.509 366 T N -0.451 114.095 114.554 -0.013 0.000 2.652 366 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 366 T C 2.053 176.712 174.700 -0.067 0.000 1.039 366 T CA 1.925 64.011 62.100 -0.023 0.000 1.153 366 T CB -0.790 68.189 68.868 0.184 0.000 0.863 366 T HN 0.192 nan 8.240 nan 0.000 0.428 367 V N 1.389 121.283 119.914 -0.033 0.000 2.302 367 V HA -0.065 4.055 4.120 -0.000 0.000 0.243 367 V C 2.731 178.784 176.094 -0.068 0.000 1.036 367 V CA 2.031 64.309 62.300 -0.035 0.000 1.020 367 V CB -0.526 31.294 31.823 -0.005 0.000 0.657 367 V HN 0.712 nan 8.190 nan 0.000 0.453 368 T N -3.019 111.487 114.554 -0.081 0.000 3.054 368 T HA 0.320 4.670 4.350 -0.000 0.000 0.255 368 T C 1.464 176.106 174.700 -0.097 0.000 1.035 368 T CA 0.914 62.970 62.100 -0.073 0.000 0.941 368 T CB 0.653 69.493 68.868 -0.046 0.000 1.026 368 T HN 0.885 nan 8.240 nan 0.000 0.533 369 G N 1.114 109.806 108.800 -0.179 0.000 2.205 369 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.269 369 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.269 369 G C -0.016 174.853 174.900 -0.052 0.000 0.977 369 G CA 0.788 45.728 45.100 -0.266 0.000 0.652 369 G HN 0.909 nan 8.290 nan 0.000 0.539 370 Q N 0.425 120.232 119.800 0.011 0.000 2.199 370 Q HA 0.774 5.114 4.340 -0.000 0.000 0.232 370 Q C 0.312 176.384 176.000 0.121 0.000 0.969 370 Q CA -0.024 55.828 55.803 0.082 0.000 0.925 370 Q CB 1.196 29.961 28.738 0.045 0.000 1.198 370 Q HN 0.245 nan 8.270 nan 0.000 0.494 371 S N 0.382 116.179 115.700 0.162 0.000 2.689 371 S HA 0.334 4.804 4.470 -0.000 0.000 0.306 371 S C -1.351 173.471 174.600 0.370 0.000 1.104 371 S CA -0.742 57.614 58.200 0.259 0.000 0.973 371 S CB 0.462 63.883 63.200 0.367 0.000 1.121 371 S HN 0.715 nan 8.310 nan 0.000 0.523 372 W N 5.697 127.245 121.300 0.413 0.000 2.761 372 W HA -0.015 4.645 4.660 -0.000 0.000 0.375 372 W C -2.408 174.220 176.519 0.181 0.000 1.271 372 W CA -0.879 56.644 57.345 0.296 0.000 1.281 372 W CB -0.174 29.399 29.460 0.188 0.000 1.373 372 W HN 0.338 nan 8.180 nan 0.000 0.587 373 P HA -0.189 nan 4.420 nan 0.000 0.265 373 P C 0.388 177.534 177.300 -0.258 0.000 1.187 373 P CA 0.656 63.685 63.100 -0.118 0.000 0.766 373 P CB 0.808 32.463 31.700 -0.075 0.000 0.820 374 E N 2.611 122.750 120.200 -0.102 0.000 2.265 374 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 374 E C 1.730 178.259 176.600 -0.118 0.000 0.996 374 E CA 1.858 58.211 56.400 -0.079 0.000 0.832 374 E CB -0.614 29.077 29.700 -0.015 0.000 0.756 374 E HN 0.473 nan 8.360 nan 0.000 0.491 375 S N -0.589 115.039 115.700 -0.120 0.000 2.414 375 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 375 S C 2.009 176.450 174.600 -0.266 0.000 1.022 375 S CA 0.627 58.782 58.200 -0.075 0.000 0.958 375 S CB -0.315 62.944 63.200 0.098 0.000 0.797 375 S HN 0.326 nan 8.310 nan 0.000 0.493 376 L N 0.469 121.364 121.223 -0.546 0.000 2.179 376 L HA 0.166 4.506 4.340 -0.000 0.000 0.208 376 L C 2.398 178.899 176.870 -0.614 0.000 1.096 376 L CA 0.685 54.977 54.840 -0.914 0.000 0.779 376 L CB -0.406 40.643 42.059 -1.682 0.000 0.922 376 L HN 0.323 nan 8.230 nan 0.000 0.443 377 I N -0.260 120.050 120.570 -0.432 0.000 2.142 377 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 377 I C 2.687 178.779 176.117 -0.040 0.000 1.078 377 I CA 1.385 62.659 61.300 -0.044 0.000 1.343 377 I CB -0.310 37.704 38.000 0.024 0.000 1.046 377 I HN 0.213 nan 8.210 nan 0.000 0.405 378 R N 0.720 121.174 120.500 -0.077 0.000 2.081 378 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 378 R C 2.339 178.605 176.300 -0.057 0.000 1.131 378 R CA 1.229 57.305 56.100 -0.040 0.000 0.960 378 R CB -0.397 29.888 30.300 -0.025 0.000 0.856 378 R HN 0.352 nan 8.270 nan 0.000 0.436 379 K N 0.887 121.208 120.400 -0.131 0.000 2.025 379 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 379 K C 1.948 178.485 176.600 -0.105 0.000 1.049 379 K CA 2.006 58.203 56.287 -0.150 0.000 0.933 379 K CB -0.014 32.283 32.500 -0.338 0.000 0.714 379 K HN 0.279 nan 8.250 nan 0.000 0.438 380 T N -4.071 110.392 114.554 -0.152 0.000 3.037 380 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 380 T C 1.419 175.957 174.700 -0.270 0.000 1.073 380 T CA 0.737 62.736 62.100 -0.169 0.000 1.091 380 T CB 0.377 69.075 68.868 -0.283 0.000 0.935 380 T HN 0.445 nan 8.240 nan 0.000 0.488 381 G N 0.597 109.341 108.800 -0.093 0.000 2.199 381 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 381 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 381 G C -0.198 174.785 174.900 0.140 0.000 0.982 381 G CA 0.108 45.208 45.100 -0.000 0.000 0.632 381 G HN 0.578 nan 8.290 nan 0.000 0.529 382 Y N 2.133 122.533 120.300 0.167 0.000 2.309 382 Y HA 0.562 5.112 4.550 -0.000 0.000 0.327 382 Y C 1.273 177.297 175.900 0.207 0.000 1.172 382 Y CA -0.596 57.580 58.100 0.128 0.000 1.280 382 Y CB 0.934 39.423 38.460 0.049 0.000 1.234 382 Y HN 0.317 nan 8.280 nan 0.000 0.512 383 T N -0.232 114.463 114.554 0.235 0.000 2.940 383 T HA 0.301 4.651 4.350 -0.000 0.000 0.288 383 T C 0.801 175.486 174.700 -0.025 0.000 1.033 383 T CA -0.892 61.306 62.100 0.164 0.000 1.033 383 T CB 1.443 70.367 68.868 0.093 0.000 1.079 383 T HN 0.395 nan 8.240 nan 0.000 0.496 384 L N 0.695 121.894 121.223 -0.041 0.000 2.079 384 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 384 L C 2.497 179.233 176.870 -0.223 0.000 1.081 384 L CA 1.858 56.549 54.840 -0.249 0.000 0.752 384 L CB -1.435 40.508 42.059 -0.193 0.000 0.896 384 L HN 0.968 nan 8.230 nan 0.000 0.433 385 E N -0.482 119.649 120.200 -0.116 0.000 2.038 385 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 385 E C 2.216 178.744 176.600 -0.121 0.000 1.000 385 E CA 1.851 58.194 56.400 -0.096 0.000 0.803 385 E CB -0.254 29.420 29.700 -0.044 0.000 0.750 385 E HN 0.569 nan 8.360 nan 0.000 0.448 386 S N 0.257 115.888 115.700 -0.114 0.000 2.374 386 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 386 S C 1.976 176.422 174.600 -0.255 0.000 1.037 386 S CA 1.545 59.654 58.200 -0.152 0.000 1.024 386 S CB -0.456 62.670 63.200 -0.124 0.000 0.861 386 S HN 0.294 nan 8.310 nan 0.000 0.456 387 L N 1.036 122.054 121.223 -0.342 0.000 2.492 387 L HA 0.145 4.485 4.340 -0.000 0.000 0.223 387 L C 2.316 179.004 176.870 -0.303 0.000 1.132 387 L CA 0.450 55.044 54.840 -0.409 0.000 0.850 387 L CB -0.456 41.254 42.059 -0.582 0.000 0.966 387 L HN 0.203 nan 8.230 nan 0.000 0.454 388 K N 1.136 121.393 120.400 -0.238 0.000 2.032 388 K HA -0.223 4.097 4.320 -0.000 0.000 0.218 388 K C -0.443 176.086 176.600 -0.120 0.000 1.054 388 K CA 2.216 58.401 56.287 -0.170 0.000 0.941 388 K CB -0.895 31.529 32.500 -0.126 0.000 0.720 388 K HN 0.152 nan 8.250 nan 0.000 0.449 389 P HA -0.196 nan 4.420 nan 0.000 0.215 389 P C 1.514 178.790 177.300 -0.041 0.000 1.157 389 P CA 1.237 64.332 63.100 -0.009 0.000 0.874 389 P CB -0.079 31.658 31.700 0.062 0.000 0.790 390 C N -1.591 117.570 119.300 -0.231 0.000 2.457 390 C HA -0.003 4.457 4.460 -0.000 0.000 0.278 390 C C 2.465 177.295 174.990 -0.266 0.000 1.309 390 C CA 0.230 58.898 59.018 -0.583 0.000 1.735 390 C CB -2.025 25.188 27.740 -0.878 0.000 1.992 390 C HN 0.066 nan 8.230 nan 0.000 0.493 391 L N 0.595 121.699 121.223 -0.199 0.000 1.989 391 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 391 L C 2.427 179.300 176.870 0.004 0.000 1.071 391 L CA 2.122 56.898 54.840 -0.106 0.000 0.749 391 L CB -1.207 40.757 42.059 -0.158 0.000 0.890 391 L HN 0.248 nan 8.230 nan 0.000 0.431 392 M N -0.640 118.959 119.600 -0.002 0.000 2.149 392 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 392 M C 1.830 178.184 176.300 0.091 0.000 1.064 392 M CA 1.582 56.920 55.300 0.064 0.000 1.102 392 M CB -0.597 32.021 32.600 0.030 0.000 1.369 392 M HN 0.231 nan 8.290 nan 0.000 0.408 393 D N -0.790 119.640 120.400 0.051 0.000 2.103 393 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 393 D C 1.928 178.334 176.300 0.178 0.000 0.978 393 D CA 0.950 54.993 54.000 0.071 0.000 0.829 393 D CB -0.333 40.470 40.800 0.005 0.000 0.981 393 D HN 0.205 nan 8.370 nan 0.000 0.464 394 L N 1.023 122.352 121.223 0.176 0.000 2.046 394 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 394 L C 2.236 179.230 176.870 0.207 0.000 1.077 394 L CA 1.754 56.689 54.840 0.159 0.000 0.747 394 L CB -0.962 41.112 42.059 0.026 0.000 0.896 394 L HN 0.216 nan 8.230 nan 0.000 0.432 395 H N -1.445 117.700 119.070 0.125 0.000 2.290 395 H HA -0.241 4.315 4.556 -0.000 0.000 0.298 395 H C 2.090 177.518 175.328 0.165 0.000 1.087 395 H CA 1.794 57.951 56.048 0.182 0.000 1.291 395 H CB 0.360 30.197 29.762 0.126 0.000 1.369 395 H HN 0.317 nan 8.280 nan 0.000 0.492 396 Q N 0.163 119.950 119.800 -0.020 0.000 2.226 396 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 396 Q C 2.112 178.116 176.000 0.007 0.000 0.975 396 Q CA 1.922 57.672 55.803 -0.089 0.000 0.866 396 Q CB -0.124 28.604 28.738 -0.018 0.000 0.915 396 Q HN 0.466 nan 8.270 nan 0.000 0.440 397 T N -0.552 114.062 114.554 0.100 0.000 2.851 397 T HA -0.104 4.246 4.350 -0.000 0.000 0.262 397 T C 1.189 175.976 174.700 0.144 0.000 1.043 397 T CA 0.992 63.170 62.100 0.129 0.000 1.140 397 T CB -0.457 68.497 68.868 0.144 0.000 0.872 397 T HN 0.293 nan 8.240 nan 0.000 0.446 398 Y N 2.333 122.631 120.300 -0.003 0.000 2.089 398 Y HA -0.048 4.502 4.550 -0.000 0.000 0.282 398 Y C 2.053 177.977 175.900 0.039 0.000 1.139 398 Y CA 0.722 58.846 58.100 0.040 0.000 1.123 398 Y CB -1.061 37.470 38.460 0.118 0.000 0.980 398 Y HN 0.133 nan 8.280 nan 0.000 0.493 399 L N -0.087 121.128 121.223 -0.014 0.000 1.990 399 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 399 L C 2.246 179.108 176.870 -0.014 0.000 1.072 399 L CA 2.031 56.794 54.840 -0.128 0.000 0.755 399 L CB -0.628 41.283 42.059 -0.247 0.000 0.889 399 L HN -0.022 nan 8.230 nan 0.000 0.432 400 K N 0.134 120.546 120.400 0.020 0.000 2.504 400 K HA 0.014 4.334 4.320 -0.000 0.000 0.195 400 K C 1.946 178.616 176.600 0.117 0.000 1.036 400 K CA 0.753 57.075 56.287 0.058 0.000 0.984 400 K CB -0.438 32.099 32.500 0.061 0.000 0.788 400 K HN 0.280 nan 8.250 nan 0.000 0.488 401 A N 1.555 124.464 122.820 0.148 0.000 1.927 401 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 401 A C -0.530 177.164 177.584 0.183 0.000 1.185 401 A CA 1.468 53.615 52.037 0.183 0.000 0.639 401 A CB -1.385 17.762 19.000 0.246 0.000 0.820 401 A HN 0.209 nan 8.150 nan 0.000 0.451 402 P HA -0.055 nan 4.420 nan 0.000 0.223 402 P C 1.080 178.445 177.300 0.107 0.000 1.151 402 P CA 1.039 64.213 63.100 0.123 0.000 0.787 402 P CB 0.071 31.825 31.700 0.090 0.000 0.788 403 Q N -2.405 117.455 119.800 0.101 0.000 2.424 403 Q HA 0.013 4.353 4.340 -0.000 0.000 0.204 403 Q C 0.512 176.564 176.000 0.087 0.000 0.933 403 Q CA 0.222 56.069 55.803 0.074 0.000 0.929 403 Q CB -1.057 27.706 28.738 0.042 0.000 1.037 403 Q HN 0.421 nan 8.270 nan 0.000 0.511 404 H N -0.787 118.310 119.070 0.046 0.000 2.972 404 H HA 0.100 4.656 4.556 -0.000 0.000 0.343 404 H C 1.073 176.426 175.328 0.042 0.000 1.054 404 H CA 0.434 56.507 56.048 0.042 0.000 1.412 404 H CB 0.964 30.753 29.762 0.046 0.000 1.385 404 H HN 0.211 nan 8.280 nan 0.000 0.600 405 A N 3.572 126.325 122.820 -0.113 0.000 2.067 405 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 405 A C 0.703 178.413 177.584 0.211 0.000 1.158 405 A CA 0.972 53.025 52.037 0.027 0.000 0.661 405 A CB 0.007 18.957 19.000 -0.083 0.000 0.801 405 A HN 0.726 nan 8.150 nan 0.000 0.452 406 Q N -1.605 118.511 119.800 0.526 0.000 2.293 406 Q HA 0.571 4.911 4.340 -0.000 0.000 0.261 406 Q C 0.025 176.131 176.000 0.176 0.000 0.960 406 Q CA -0.106 55.866 55.803 0.281 0.000 0.882 406 Q CB 1.737 30.599 28.738 0.206 0.000 1.275 406 Q HN 0.292 nan 8.270 nan 0.000 0.445 407 Q N -0.153 119.723 119.800 0.127 0.000 2.211 407 Q HA 0.266 4.606 4.340 -0.000 0.000 0.242 407 Q C 1.057 177.121 176.000 0.107 0.000 0.825 407 Q CA 0.273 56.145 55.803 0.114 0.000 0.951 407 Q CB 0.738 29.544 28.738 0.113 0.000 1.130 407 Q HN 0.697 nan 8.270 nan 0.000 0.496 408 S N 0.247 116.004 115.700 0.096 0.000 2.392 408 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 408 S C 1.580 176.251 174.600 0.118 0.000 1.041 408 S CA 1.378 59.635 58.200 0.095 0.000 1.026 408 S CB -0.194 63.055 63.200 0.082 0.000 0.845 408 S HN 0.424 nan 8.310 nan 0.000 0.465 409 I N 0.282 120.922 120.570 0.117 0.000 2.286 409 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 409 I C 2.698 179.035 176.117 0.367 0.000 1.104 409 I CA 0.926 62.340 61.300 0.190 0.000 1.397 409 I CB -0.264 37.750 38.000 0.024 0.000 1.072 409 I HN 0.159 nan 8.210 nan 0.000 0.417 410 R N 0.595 121.293 120.500 0.331 0.000 2.081 410 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 410 R C 2.254 178.655 176.300 0.168 0.000 1.131 410 R CA 1.246 57.534 56.100 0.312 0.000 0.960 410 R CB -0.141 30.311 30.300 0.254 0.000 0.856 410 R HN 0.310 nan 8.270 nan 0.000 0.436 411 E N 0.566 120.852 120.200 0.144 0.000 2.110 411 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 411 E C 1.815 178.474 176.600 0.098 0.000 0.988 411 E CA 1.040 57.500 56.400 0.100 0.000 0.804 411 E CB -0.069 29.682 29.700 0.085 0.000 0.745 411 E HN 0.318 nan 8.360 nan 0.000 0.458 412 K N -0.006 120.477 120.400 0.139 0.000 2.103 412 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 412 K C 1.198 177.813 176.600 0.025 0.000 1.052 412 K CA 0.902 57.249 56.287 0.102 0.000 0.945 412 K CB -0.087 32.487 32.500 0.124 0.000 0.722 412 K HN 0.074 nan 8.250 nan 0.000 0.443 413 Y N 1.592 121.854 120.300 -0.063 0.000 2.462 413 Y HA 0.085 4.635 4.550 -0.000 0.000 0.293 413 Y C 0.666 176.494 175.900 -0.121 0.000 1.195 413 Y CA 0.334 58.332 58.100 -0.169 0.000 1.276 413 Y CB 0.340 38.556 38.460 -0.405 0.000 1.082 413 Y HN 0.127 nan 8.280 nan 0.000 0.514 414 K N -0.716 119.700 120.400 0.028 0.000 2.576 414 K HA 0.138 4.458 4.320 -0.000 0.000 0.209 414 K C -0.124 176.490 176.600 0.024 0.000 1.049 414 K CA -0.229 56.064 56.287 0.010 0.000 1.140 414 K CB 0.179 32.684 32.500 0.008 0.000 0.871 414 K HN 0.020 nan 8.250 nan 0.000 0.479 415 N N 0.663 119.384 118.700 0.036 0.000 2.443 415 N HA 0.065 4.805 4.740 -0.000 0.000 0.293 415 N C 0.455 175.944 175.510 -0.036 0.000 1.159 415 N CA -0.196 52.856 53.050 0.003 0.000 0.904 415 N CB 1.836 40.321 38.487 -0.002 0.000 1.214 415 N HN 0.127 nan 8.380 nan 0.000 0.513 416 S N 2.159 117.827 115.700 -0.054 0.000 2.374 416 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 416 S C 1.670 176.164 174.600 -0.177 0.000 1.037 416 S CA 1.395 59.560 58.200 -0.059 0.000 1.024 416 S CB -0.323 62.850 63.200 -0.044 0.000 0.861 416 S HN 0.778 nan 8.310 nan 0.000 0.456 417 K N 0.865 121.091 120.400 -0.291 0.000 2.173 417 K HA -0.167 4.152 4.320 -0.000 0.000 0.207 417 K C 0.523 176.583 176.600 -0.900 0.000 1.046 417 K CA 1.438 57.379 56.287 -0.576 0.000 0.929 417 K CB -0.241 31.844 32.500 -0.691 0.000 0.720 417 K HN 0.500 nan 8.250 nan 0.000 0.453 418 Y N 0.150 120.222 120.300 -0.381 0.000 2.720 418 Y HA 0.207 4.757 4.550 -0.000 0.000 0.277 418 Y C -0.452 175.268 175.900 -0.299 0.000 1.144 418 Y CA -0.558 57.288 58.100 -0.423 0.000 1.221 418 Y CB 0.066 38.265 38.460 -0.436 0.000 1.163 418 Y HN 0.154 nan 8.280 nan 0.000 0.537 419 H N -1.408 117.679 119.070 0.027 0.000 2.776 419 H HA -0.201 4.355 4.556 -0.000 0.000 0.300 419 H C 1.712 177.059 175.328 0.033 0.000 1.161 419 H CA 0.593 56.655 56.048 0.023 0.000 1.147 419 H CB -1.731 28.049 29.762 0.029 0.000 1.366 419 H HN 0.630 nan 8.280 nan 0.000 0.397 420 G N -0.052 108.802 108.800 0.090 0.000 2.402 420 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.300 420 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.300 420 G C 1.414 176.327 174.900 0.022 0.000 0.987 420 G CA 1.761 46.889 45.100 0.047 0.000 0.881 420 G HN 0.984 nan 8.290 nan 0.000 0.512 421 V N -1.734 118.205 119.914 0.041 0.000 2.546 421 V HA -0.213 3.907 4.120 -0.000 0.000 0.254 421 V C 2.746 178.718 176.094 -0.203 0.000 1.076 421 V CA 2.678 64.974 62.300 -0.008 0.000 1.087 421 V CB -1.063 30.799 31.823 0.065 0.000 0.674 421 V HN 1.024 nan 8.190 nan 0.000 0.470 422 S N 1.244 116.684 115.700 -0.433 0.000 2.442 422 S HA -0.001 4.469 4.470 -0.000 0.000 0.236 422 S C 1.699 176.205 174.600 -0.157 0.000 1.007 422 S CA 1.726 59.527 58.200 -0.664 0.000 0.965 422 S CB -0.725 62.094 63.200 -0.636 0.000 0.773 422 S HN 0.646 nan 8.310 nan 0.000 0.504 423 L N 0.302 121.486 121.223 -0.066 0.000 2.446 423 L HA 0.394 4.734 4.340 -0.000 0.000 0.219 423 L C 0.938 177.827 176.870 0.032 0.000 1.116 423 L CA -0.071 54.772 54.840 0.004 0.000 0.844 423 L CB -0.364 41.699 42.059 0.007 0.000 0.970 423 L HN 0.260 nan 8.230 nan 0.000 0.457 424 L N 1.724 122.976 121.223 0.048 0.000 2.513 424 L HA 0.018 4.358 4.340 -0.000 0.000 0.272 424 L C 0.073 177.001 176.870 0.096 0.000 1.187 424 L CA 0.036 54.924 54.840 0.080 0.000 0.895 424 L CB 0.202 42.328 42.059 0.112 0.000 1.147 424 L HN 0.172 nan 8.230 nan 0.000 0.483 425 N N 6.552 125.272 118.700 0.034 0.000 2.497 425 N HA 0.215 4.955 4.740 -0.000 0.000 0.268 425 N C -2.353 173.105 175.510 -0.087 0.000 1.171 425 N CA -0.958 52.074 53.050 -0.029 0.000 0.948 425 N CB 0.522 38.993 38.487 -0.025 0.000 1.069 425 N HN 0.367 nan 8.380 nan 0.000 0.460 426 P HA 0.305 nan 4.420 nan 0.000 0.279 426 P C -2.537 174.693 177.300 -0.116 0.000 1.239 426 P CA -1.176 61.640 63.100 -0.475 0.000 0.789 426 P CB 0.292 31.349 31.700 -1.073 0.000 0.933 427 P HA 0.027 nan 4.420 nan 0.000 0.270 427 P C 0.624 178.022 177.300 0.163 0.000 1.227 427 P CA 0.180 63.320 63.100 0.066 0.000 0.788 427 P CB 0.300 32.060 31.700 0.099 0.000 0.926 428 E N -1.009 119.265 120.200 0.124 0.000 2.476 428 E HA 0.138 4.488 4.350 -0.000 0.000 0.196 428 E C -0.370 176.346 176.600 0.192 0.000 1.029 428 E CA -0.313 56.182 56.400 0.157 0.000 0.896 428 E CB -0.064 29.680 29.700 0.074 0.000 1.012 428 E HN 0.421 nan 8.360 nan 0.000 0.475 429 T N -2.170 112.468 114.554 0.139 0.000 3.193 429 T HA 0.313 4.663 4.350 -0.000 0.000 0.332 429 T C 0.219 174.937 174.700 0.030 0.000 1.208 429 T CA -0.869 61.282 62.100 0.086 0.000 1.080 429 T CB 0.931 69.850 68.868 0.086 0.000 1.180 429 T HN 0.079 nan 8.240 nan 0.000 0.469 430 L N 1.646 122.812 121.223 -0.095 0.000 2.558 430 L HA 0.221 4.561 4.340 -0.000 0.000 0.225 430 L C 1.109 177.865 176.870 -0.190 0.000 1.128 430 L CA -0.094 54.623 54.840 -0.205 0.000 0.868 430 L CB -0.637 41.273 42.059 -0.248 0.000 1.006 430 L HN 0.833 nan 8.230 nan 0.000 0.454 431 N N 0.479 119.159 118.700 -0.034 0.000 2.681 431 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 431 N C 0.533 176.013 175.510 -0.050 0.000 1.133 431 N CA 0.506 53.559 53.050 0.005 0.000 0.732 431 N CB -1.211 37.341 38.487 0.109 0.000 1.107 431 N HN 0.354 nan 8.380 nan 0.000 0.559 432 L N 0.000 121.169 121.223 -0.089 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.779 54.840 -0.102 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