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 2uzl_1_B DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITDDT YTKKQVLRME HLVLKVLTFD LAAPTVNQFL TQYFLHQQPA DATA SEQUENCE NCKVESLAMF LGELSLIDAD PYLKYLPSVI AGAAFHLALY TVTGQSWPES DATA SEQUENCE LIRKTGYTLE SLKPCLMDLH QTYLKAPQHA QQSIREKYKN SKYHGVSLLN DATA SEQUENCE PPETLNL 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 177.053 177.300 -0.412 0.000 1.155 176 P CA 0.000 62.828 63.100 -0.454 0.000 0.800 176 P CB 0.000 31.446 31.700 -0.424 0.000 0.726 177 D N -0.973 119.270 120.400 -0.262 0.000 2.264 177 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 177 D C 0.629 176.635 176.300 -0.490 0.000 0.966 177 D CA 1.552 55.325 54.000 -0.379 0.000 0.864 177 D CB 0.108 40.622 40.800 -0.476 0.000 0.933 177 D HN 0.377 nan 8.370 nan 0.000 0.499 178 Y N -0.962 119.346 120.300 0.013 0.000 2.453 178 Y HA 0.105 4.655 4.550 -0.000 0.000 0.247 178 Y C 1.775 177.792 175.900 0.196 0.000 1.124 178 Y CA -0.293 57.865 58.100 0.097 0.000 1.243 178 Y CB 0.052 38.569 38.460 0.094 0.000 1.213 178 Y HN -0.059 nan 8.280 nan 0.000 0.523 179 H N 0.577 119.735 119.070 0.146 0.000 2.357 179 H HA -0.221 4.335 4.556 -0.000 0.000 0.296 179 H C 2.088 177.498 175.328 0.138 0.000 1.108 179 H CA 1.941 58.061 56.048 0.121 0.000 1.273 179 H CB -0.188 29.623 29.762 0.082 0.000 1.367 179 H HN 0.508 nan 8.280 nan 0.000 0.498 180 E N 0.374 120.722 120.200 0.246 0.000 2.072 180 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 180 E C 1.670 178.402 176.600 0.219 0.000 0.982 180 E CA 1.307 57.824 56.400 0.196 0.000 0.803 180 E CB 0.040 29.812 29.700 0.120 0.000 0.755 180 E HN 0.409 nan 8.360 nan 0.000 0.453 181 D N 0.314 120.834 120.400 0.200 0.000 2.144 181 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 181 D C 2.099 178.532 176.300 0.222 0.000 0.984 181 D CA 1.246 55.364 54.000 0.196 0.000 0.834 181 D CB -0.001 40.922 40.800 0.206 0.000 0.955 181 D HN 0.341 nan 8.370 nan 0.000 0.465 182 I N 0.315 121.024 120.570 0.231 0.000 2.193 182 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 182 I C 2.478 178.703 176.117 0.179 0.000 1.084 182 I CA 0.884 62.306 61.300 0.204 0.000 1.365 182 I CB -0.229 37.858 38.000 0.146 0.000 1.064 182 I HN 0.013 nan 8.210 nan 0.000 0.410 183 H N 0.903 120.025 119.070 0.087 0.000 2.265 183 H HA -0.224 4.332 4.556 -0.000 0.000 0.293 183 H C 2.241 177.661 175.328 0.153 0.000 1.089 183 H CA 2.776 58.880 56.048 0.094 0.000 1.244 183 H CB -0.419 29.422 29.762 0.131 0.000 1.355 183 H HN 0.144 nan 8.280 nan 0.000 0.485 184 T N -0.354 114.317 114.554 0.195 0.000 2.653 184 T HA -0.297 4.053 4.350 -0.000 0.000 0.268 184 T C 1.672 176.439 174.700 0.111 0.000 1.035 184 T CA 1.877 64.057 62.100 0.132 0.000 1.154 184 T CB -0.790 68.183 68.868 0.175 0.000 0.862 184 T HN 0.500 nan 8.240 nan 0.000 0.441 185 Y N 1.421 121.737 120.300 0.027 0.000 2.263 185 Y HA 0.097 4.646 4.550 -0.000 0.000 0.292 185 Y C 1.966 177.865 175.900 -0.001 0.000 1.130 185 Y CA 0.720 58.830 58.100 0.017 0.000 1.179 185 Y CB -0.457 38.017 38.460 0.024 0.000 0.998 185 Y HN 0.140 nan 8.280 nan 0.000 0.532 186 L N -0.278 120.846 121.223 -0.164 0.000 2.083 186 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 186 L C 2.592 179.441 176.870 -0.035 0.000 1.083 186 L CA 1.025 55.720 54.840 -0.243 0.000 0.752 186 L CB -0.536 41.287 42.059 -0.394 0.000 0.899 186 L HN 0.084 nan 8.230 nan 0.000 0.433 187 R N 0.449 120.958 120.500 0.016 0.000 2.096 187 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 187 R C 2.056 178.349 176.300 -0.012 0.000 1.127 187 R CA 1.267 57.390 56.100 0.037 0.000 0.968 187 R CB -0.438 29.816 30.300 -0.077 0.000 0.861 187 R HN 0.536 nan 8.270 nan 0.000 0.440 188 E N -0.165 119.997 120.200 -0.065 0.000 2.031 188 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 188 E C 2.000 178.533 176.600 -0.112 0.000 0.994 188 E CA 1.125 57.483 56.400 -0.070 0.000 0.800 188 E CB -0.046 29.616 29.700 -0.063 0.000 0.752 188 E HN 0.078 nan 8.360 nan 0.000 0.447 189 M N 0.873 120.326 119.600 -0.245 0.000 2.132 189 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 189 M C 2.192 178.440 176.300 -0.087 0.000 1.065 189 M CA 1.536 56.700 55.300 -0.227 0.000 1.122 189 M CB -1.137 31.223 32.600 -0.399 0.000 1.365 189 M HN 0.185 nan 8.290 nan 0.000 0.411 190 E N -0.016 120.170 120.200 -0.023 0.000 2.130 190 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 190 E C 1.790 178.405 176.600 0.024 0.000 0.998 190 E CA 1.806 58.233 56.400 0.044 0.000 0.806 190 E CB -0.658 29.121 29.700 0.132 0.000 0.738 190 E HN 0.305 nan 8.360 nan 0.000 0.459 191 V N 1.401 121.321 119.914 0.010 0.000 2.379 191 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 191 V C 2.282 178.379 176.094 0.005 0.000 1.044 191 V CA 2.134 64.441 62.300 0.011 0.000 1.036 191 V CB -0.450 31.380 31.823 0.012 0.000 0.664 191 V HN 0.239 nan 8.190 nan 0.000 0.453 192 K N -0.816 119.580 120.400 -0.007 0.000 2.217 192 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 192 K C 1.946 178.545 176.600 -0.002 0.000 1.051 192 K CA 1.421 57.705 56.287 -0.006 0.000 0.952 192 K CB -0.280 32.212 32.500 -0.014 0.000 0.736 192 K HN 0.422 nan 8.250 nan 0.000 0.453 193 C N 1.941 121.240 119.300 -0.001 0.000 2.673 193 C HA 0.069 4.529 4.460 -0.000 0.000 0.264 193 C C 0.859 175.864 174.990 0.026 0.000 1.304 193 C CA -0.640 58.385 59.018 0.011 0.000 1.727 193 C CB -0.639 27.107 27.740 0.009 0.000 1.932 193 C HN 0.334 nan 8.230 nan 0.000 0.563 194 K N 2.664 123.080 120.400 0.027 0.000 2.382 194 K HA 0.181 4.501 4.320 -0.000 0.000 0.275 194 K C -2.787 173.836 176.600 0.037 0.000 1.009 194 K CA -0.492 55.817 56.287 0.038 0.000 0.970 194 K CB -0.064 32.457 32.500 0.035 0.000 0.934 194 K HN 0.067 nan 8.250 nan 0.000 0.479 195 P HA 0.099 nan 4.420 nan 0.000 0.272 195 P C -0.705 176.645 177.300 0.084 0.000 1.240 195 P CA -0.297 62.843 63.100 0.067 0.000 0.791 195 P CB 0.310 32.086 31.700 0.126 0.000 0.978 196 K N 1.172 121.630 120.400 0.097 0.000 2.447 196 K HA 0.009 4.329 4.320 -0.000 0.000 0.281 196 K C 1.169 177.859 176.600 0.151 0.000 1.031 196 K CA 0.065 56.415 56.287 0.106 0.000 1.019 196 K CB 0.368 32.928 32.500 0.100 0.000 0.918 196 K HN 0.200 nan 8.250 nan 0.000 0.476 197 V N 2.804 122.750 119.914 0.052 0.000 2.490 197 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 197 V C 1.235 177.291 176.094 -0.063 0.000 1.061 197 V CA 2.426 64.721 62.300 -0.009 0.000 1.064 197 V CB -0.190 31.597 31.823 -0.060 0.000 0.670 197 V HN 0.897 nan 8.190 nan 0.000 0.461 198 G N -1.498 107.276 108.800 -0.043 0.000 3.936 198 G HA2 0.094 4.054 3.960 -0.000 0.000 0.296 198 G HA3 0.094 4.054 3.960 -0.000 0.000 0.296 198 G C 0.674 175.524 174.900 -0.083 0.000 1.121 198 G CA 0.363 45.404 45.100 -0.098 0.000 0.899 198 G HN 0.718 nan 8.290 nan 0.000 0.542 199 Y N -1.224 119.063 120.300 -0.022 0.000 2.421 199 Y HA 0.057 4.607 4.550 -0.000 0.000 0.292 199 Y C 2.118 178.011 175.900 -0.011 0.000 1.136 199 Y CA 0.838 58.928 58.100 -0.017 0.000 1.255 199 Y CB -0.157 38.295 38.460 -0.013 0.000 0.991 199 Y HN 0.219 nan 8.280 nan 0.000 0.552 200 M N 1.135 120.426 119.600 -0.515 0.000 2.319 200 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 200 M C 2.028 178.270 176.300 -0.097 0.000 1.068 200 M CA 1.399 56.517 55.300 -0.304 0.000 1.118 200 M CB -0.484 31.869 32.600 -0.413 0.000 1.395 200 M HN 0.278 nan 8.290 nan 0.000 0.435 201 K N -0.431 119.913 120.400 -0.093 0.000 2.288 201 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 201 K C 0.901 177.493 176.600 -0.013 0.000 1.048 201 K CA 0.934 57.190 56.287 -0.051 0.000 0.956 201 K CB 0.169 32.636 32.500 -0.055 0.000 0.746 201 K HN 0.278 nan 8.250 nan 0.000 0.461 202 K N 0.259 120.667 120.400 0.014 0.000 2.372 202 K HA 0.101 4.421 4.320 -0.000 0.000 0.200 202 K C -0.178 176.453 176.600 0.052 0.000 1.022 202 K CA -0.038 56.268 56.287 0.032 0.000 1.125 202 K CB 0.763 33.286 32.500 0.038 0.000 0.855 202 K HN -0.034 nan 8.250 nan 0.000 0.524 203 Q N 1.007 120.847 119.800 0.068 0.000 2.322 203 Q HA 0.126 4.465 4.340 -0.000 0.000 0.256 203 Q C -1.937 174.089 176.000 0.042 0.000 0.960 203 Q CA -1.648 54.200 55.803 0.076 0.000 0.934 203 Q CB 1.349 30.164 28.738 0.128 0.000 1.200 203 Q HN 0.034 nan 8.270 nan 0.000 0.435 204 P HA -0.012 nan 4.420 nan 0.000 0.227 204 P C 0.382 177.695 177.300 0.022 0.000 1.161 204 P CA 0.670 63.782 63.100 0.021 0.000 0.788 204 P CB 0.677 32.387 31.700 0.016 0.000 0.822 205 D N -0.503 119.916 120.400 0.031 0.000 2.525 205 D HA 0.092 4.732 4.640 -0.000 0.000 0.248 205 D C 0.915 177.236 176.300 0.034 0.000 1.000 205 D CA 0.059 54.077 54.000 0.029 0.000 0.923 205 D CB 0.128 40.947 40.800 0.031 0.000 1.101 205 D HN 0.141 nan 8.370 nan 0.000 0.493 206 I N -0.029 120.571 120.570 0.050 0.000 2.577 206 I HA 0.482 4.651 4.170 -0.000 0.000 0.300 206 I C 0.195 176.340 176.117 0.047 0.000 0.990 206 I CA -0.560 60.775 61.300 0.058 0.000 1.283 206 I CB 1.702 39.754 38.000 0.086 0.000 1.411 206 I HN -0.112 nan 8.210 nan 0.000 0.515 207 T N 0.222 114.800 114.554 0.039 0.000 2.910 207 T HA 0.364 4.714 4.350 -0.000 0.000 0.287 207 T C 0.677 175.390 174.700 0.022 0.000 1.050 207 T CA -0.835 61.276 62.100 0.017 0.000 1.011 207 T CB 1.466 70.339 68.868 0.008 0.000 1.195 207 T HN 0.623 nan 8.240 nan 0.000 0.540 208 N N 0.650 119.348 118.700 -0.004 0.000 2.149 208 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 208 N C 2.006 177.538 175.510 0.036 0.000 1.019 208 N CA 1.499 54.551 53.050 0.004 0.000 0.857 208 N CB -0.664 37.810 38.487 -0.022 0.000 0.997 208 N HN 0.656 nan 8.380 nan 0.000 0.426 209 S N 0.438 116.155 115.700 0.028 0.000 2.382 209 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 209 S C 1.957 176.589 174.600 0.053 0.000 1.027 209 S CA 0.788 59.011 58.200 0.038 0.000 0.991 209 S CB -0.021 63.188 63.200 0.015 0.000 0.823 209 S HN 0.216 nan 8.310 nan 0.000 0.469 210 M N 0.550 120.179 119.600 0.048 0.000 2.132 210 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 210 M C 2.521 178.868 176.300 0.077 0.000 1.065 210 M CA 1.432 56.765 55.300 0.055 0.000 1.122 210 M CB -0.408 32.221 32.600 0.049 0.000 1.365 210 M HN 0.308 nan 8.290 nan 0.000 0.411 211 R N 0.621 121.173 120.500 0.087 0.000 2.096 211 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 211 R C 2.069 178.435 176.300 0.110 0.000 1.127 211 R CA 1.513 57.678 56.100 0.109 0.000 0.968 211 R CB -0.188 30.186 30.300 0.122 0.000 0.861 211 R HN 0.353 nan 8.270 nan 0.000 0.440 212 A N 1.243 124.127 122.820 0.106 0.000 1.877 212 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 212 A C 2.155 179.818 177.584 0.132 0.000 1.186 212 A CA 1.348 53.459 52.037 0.123 0.000 0.620 212 A CB -0.473 18.619 19.000 0.155 0.000 0.822 212 A HN 0.341 nan 8.150 nan 0.000 0.443 213 I N -0.768 119.876 120.570 0.123 0.000 2.226 213 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 213 I C 2.452 178.673 176.117 0.173 0.000 1.100 213 I CA 1.333 62.710 61.300 0.128 0.000 1.374 213 I CB -0.251 37.799 38.000 0.084 0.000 1.057 213 I HN 0.432 nan 8.210 nan 0.000 0.413 214 L N 0.322 121.644 121.223 0.165 0.000 2.046 214 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 214 L C 2.355 179.393 176.870 0.280 0.000 1.077 214 L CA 1.760 56.745 54.840 0.242 0.000 0.747 214 L CB -0.353 41.814 42.059 0.180 0.000 0.896 214 L HN -0.037 nan 8.230 nan 0.000 0.432 215 V N -0.208 119.809 119.914 0.173 0.000 2.358 215 V HA -0.282 3.837 4.120 -0.000 0.000 0.246 215 V C 2.272 178.426 176.094 0.101 0.000 1.047 215 V CA 1.914 64.280 62.300 0.109 0.000 1.035 215 V CB -0.806 31.050 31.823 0.055 0.000 0.658 215 V HN 0.563 nan 8.190 nan 0.000 0.452 216 D N -1.080 119.396 120.400 0.126 0.000 2.123 216 D HA -0.279 4.361 4.640 -0.000 0.000 0.196 216 D C 1.873 178.272 176.300 0.165 0.000 0.992 216 D CA 1.648 55.721 54.000 0.122 0.000 0.833 216 D CB -0.215 40.666 40.800 0.135 0.000 0.954 216 D HN 0.531 nan 8.370 nan 0.000 0.455 217 W N 0.915 122.247 121.300 0.053 0.000 2.338 217 W HA -0.138 4.521 4.660 -0.000 0.000 0.304 217 W C 1.706 178.269 176.519 0.073 0.000 1.212 217 W CA 1.359 58.740 57.345 0.061 0.000 1.264 217 W CB -0.491 29.007 29.460 0.062 0.000 1.142 217 W HN 0.057 nan 8.180 nan 0.000 0.512 218 L N -0.325 120.845 121.223 -0.088 0.000 2.141 218 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 218 L C 2.323 179.095 176.870 -0.163 0.000 1.094 218 L CA 1.027 55.712 54.840 -0.259 0.000 0.763 218 L CB -1.259 40.758 42.059 -0.069 0.000 0.908 218 L HN -0.158 nan 8.230 nan 0.000 0.437 219 V N 0.127 120.002 119.914 -0.066 0.000 2.252 219 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 219 V C 2.404 178.470 176.094 -0.046 0.000 1.056 219 V CA 2.125 64.409 62.300 -0.026 0.000 1.022 219 V CB -0.549 31.286 31.823 0.020 0.000 0.641 219 V HN 0.475 nan 8.190 nan 0.000 0.445 220 E N -0.323 119.833 120.200 -0.073 0.000 2.051 220 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 220 E C 2.254 178.766 176.600 -0.147 0.000 0.991 220 E CA 1.577 57.928 56.400 -0.082 0.000 0.799 220 E CB -0.267 29.410 29.700 -0.039 0.000 0.748 220 E HN 0.446 nan 8.360 nan 0.000 0.449 221 V N 0.742 120.473 119.914 -0.306 0.000 2.287 221 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 221 V C 2.331 178.411 176.094 -0.024 0.000 1.053 221 V CA 2.096 64.254 62.300 -0.236 0.000 1.027 221 V CB -0.990 30.528 31.823 -0.508 0.000 0.646 221 V HN 0.453 nan 8.190 nan 0.000 0.447 222 G N -0.926 107.851 108.800 -0.039 0.000 2.432 222 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 222 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 222 G C 1.501 176.421 174.900 0.033 0.000 1.135 222 G CA 0.543 45.664 45.100 0.035 0.000 0.767 222 G HN 0.468 nan 8.290 nan 0.000 0.550 223 E N 0.361 120.558 120.200 -0.004 0.000 2.106 223 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 223 E C 2.357 178.921 176.600 -0.059 0.000 0.984 223 E CA 1.069 57.459 56.400 -0.016 0.000 0.806 223 E CB -0.094 29.596 29.700 -0.016 0.000 0.750 223 E HN 0.490 nan 8.360 nan 0.000 0.458 224 E N -0.066 120.068 120.200 -0.110 0.000 2.072 224 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 224 E C 1.183 177.530 176.600 -0.422 0.000 0.985 224 E CA 1.072 57.313 56.400 -0.264 0.000 0.801 224 E CB -0.224 29.290 29.700 -0.311 0.000 0.750 224 E HN 0.302 nan 8.360 nan 0.000 0.452 225 Y N 0.035 120.298 120.300 -0.062 0.000 2.461 225 Y HA 0.252 4.802 4.550 -0.000 0.000 0.277 225 Y C 0.015 175.900 175.900 -0.025 0.000 1.182 225 Y CA 0.042 58.105 58.100 -0.062 0.000 1.276 225 Y CB 0.292 38.682 38.460 -0.117 0.000 1.087 225 Y HN -0.146 nan 8.280 nan 0.000 0.519 226 K N 0.452 120.885 120.400 0.055 0.000 3.096 226 K HA -0.191 4.129 4.320 -0.000 0.000 0.266 226 K C -0.892 175.761 176.600 0.089 0.000 1.043 226 K CA 0.302 56.620 56.287 0.052 0.000 0.758 226 K CB -1.858 30.660 32.500 0.029 0.000 1.260 226 K HN 0.331 nan 8.250 nan 0.000 0.481 227 L N 0.894 122.180 121.223 0.104 0.000 2.418 227 L HA 0.196 4.535 4.340 -0.000 0.000 0.265 227 L C 1.166 178.099 176.870 0.105 0.000 1.143 227 L CA -0.936 53.971 54.840 0.113 0.000 0.809 227 L CB 0.642 42.775 42.059 0.123 0.000 1.124 227 L HN 0.151 nan 8.230 nan 0.000 0.456 228 Q N 1.474 121.338 119.800 0.107 0.000 2.395 228 Q HA -0.018 4.322 4.340 -0.000 0.000 0.271 228 Q C 0.689 176.770 176.000 0.134 0.000 1.026 228 Q CA 0.081 55.950 55.803 0.111 0.000 0.900 228 Q CB 0.452 29.247 28.738 0.095 0.000 1.266 228 Q HN 0.468 nan 8.270 nan 0.000 0.430 229 N N 1.894 120.693 118.700 0.166 0.000 2.137 229 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 229 N C 1.402 177.065 175.510 0.254 0.000 1.017 229 N CA 1.251 54.436 53.050 0.224 0.000 0.859 229 N CB 0.036 38.684 38.487 0.268 0.000 1.002 229 N HN 0.566 nan 8.380 nan 0.000 0.428 230 E N 0.403 120.689 120.200 0.144 0.000 2.118 230 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 230 E C 1.489 178.157 176.600 0.113 0.000 0.992 230 E CA 1.510 57.966 56.400 0.094 0.000 0.804 230 E CB -0.450 29.279 29.700 0.048 0.000 0.741 230 E HN 0.272 nan 8.360 nan 0.000 0.458 231 T N 1.152 115.771 114.554 0.109 0.000 2.833 231 T HA -0.088 4.261 4.350 -0.000 0.000 0.269 231 T C 1.710 176.431 174.700 0.035 0.000 1.054 231 T CA 1.004 63.155 62.100 0.085 0.000 1.135 231 T CB -0.213 68.720 68.868 0.108 0.000 0.869 231 T HN 0.164 nan 8.240 nan 0.000 0.466 232 L N 0.027 121.286 121.223 0.061 0.000 1.988 232 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 232 L C 2.470 179.299 176.870 -0.069 0.000 1.071 232 L CA 1.897 56.734 54.840 -0.004 0.000 0.744 232 L CB -0.451 41.611 42.059 0.005 0.000 0.893 232 L HN 0.314 nan 8.230 nan 0.000 0.433 233 H N -0.148 118.886 119.070 -0.061 0.000 2.319 233 H HA -0.240 4.316 4.556 -0.000 0.000 0.297 233 H C 2.243 177.463 175.328 -0.181 0.000 1.097 233 H CA 2.277 58.273 56.048 -0.087 0.000 1.285 233 H CB -0.313 29.417 29.762 -0.054 0.000 1.368 233 H HN 0.245 nan 8.280 nan 0.000 0.495 234 L N -0.308 120.840 121.223 -0.125 0.000 1.971 234 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 234 L C 2.823 179.154 176.870 -0.898 0.000 1.072 234 L CA 1.173 55.707 54.840 -0.510 0.000 0.758 234 L CB -0.744 41.042 42.059 -0.454 0.000 0.889 234 L HN 0.376 nan 8.230 nan 0.000 0.433 235 A N -0.285 122.200 122.820 -0.558 0.000 1.917 235 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 235 A C 2.327 179.785 177.584 -0.211 0.000 1.182 235 A CA 2.268 54.094 52.037 -0.351 0.000 0.633 235 A CB -1.028 17.894 19.000 -0.129 0.000 0.819 235 A HN 0.240 nan 8.150 nan 0.000 0.448 236 V N 1.160 120.975 119.914 -0.165 0.000 2.343 236 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 236 V C 2.521 178.586 176.094 -0.047 0.000 1.051 236 V CA 2.126 64.378 62.300 -0.079 0.000 1.036 236 V CB -1.051 30.720 31.823 -0.087 0.000 0.654 236 V HN 0.777 nan 8.190 nan 0.000 0.451 237 N N -0.139 118.500 118.700 -0.101 0.000 2.061 237 N HA -0.244 4.496 4.740 -0.000 0.000 0.193 237 N C 1.970 177.529 175.510 0.082 0.000 1.030 237 N CA 2.117 55.148 53.050 -0.031 0.000 0.856 237 N CB -0.204 38.237 38.487 -0.075 0.000 1.023 237 N HN 0.506 nan 8.380 nan 0.000 0.424 238 Y N 1.295 121.577 120.300 -0.029 0.000 2.181 238 Y HA -0.039 4.510 4.550 -0.000 0.000 0.288 238 Y C 2.506 178.399 175.900 -0.012 0.000 1.146 238 Y CA 0.289 58.364 58.100 -0.041 0.000 1.164 238 Y CB -0.890 37.520 38.460 -0.083 0.000 0.982 238 Y HN 0.063 nan 8.280 nan 0.000 0.515 239 I N 0.082 120.731 120.570 0.133 0.000 2.142 239 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 239 I C 2.022 178.183 176.117 0.073 0.000 1.078 239 I CA 1.733 63.082 61.300 0.083 0.000 1.343 239 I CB -0.398 37.635 38.000 0.056 0.000 1.046 239 I HN 0.091 nan 8.210 nan 0.000 0.405 240 D N 0.629 121.062 120.400 0.055 0.000 2.144 240 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 240 D C 2.372 178.568 176.300 -0.173 0.000 0.984 240 D CA 1.179 55.170 54.000 -0.016 0.000 0.834 240 D CB -0.206 40.679 40.800 0.141 0.000 0.955 240 D HN 0.322 nan 8.370 nan 0.000 0.465 241 R N -0.530 119.951 120.500 -0.031 0.000 2.090 241 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 241 R C 2.223 178.481 176.300 -0.071 0.000 1.110 241 R CA 0.458 56.531 56.100 -0.045 0.000 0.973 241 R CB -0.378 29.938 30.300 0.027 0.000 0.869 241 R HN 0.136 nan 8.270 nan 0.000 0.440 242 F N 1.361 121.224 119.950 -0.145 0.000 2.102 242 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 242 F C 1.711 177.385 175.800 -0.210 0.000 1.105 242 F CA 1.469 59.381 58.000 -0.147 0.000 1.239 242 F CB -0.018 38.917 39.000 -0.107 0.000 0.991 242 F HN -0.102 nan 8.300 nan 0.000 0.474 243 L N -0.900 120.230 121.223 -0.156 0.000 2.478 243 L HA -0.105 4.235 4.340 -0.000 0.000 0.223 243 L C 2.240 178.723 176.870 -0.645 0.000 1.140 243 L CA 0.529 55.152 54.840 -0.361 0.000 0.842 243 L CB -0.661 41.202 42.059 -0.326 0.000 0.953 243 L HN 0.041 nan 8.230 nan 0.000 0.452 244 S N -0.370 114.945 115.700 -0.641 0.000 2.423 244 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 244 S C 1.872 176.346 174.600 -0.210 0.000 1.014 244 S CA 1.519 59.491 58.200 -0.380 0.000 0.965 244 S CB 0.032 63.095 63.200 -0.228 0.000 0.785 244 S HN 0.619 nan 8.310 nan 0.000 0.495 245 S N -0.940 114.597 115.700 -0.272 0.000 2.632 245 S HA 0.417 4.887 4.470 -0.000 0.000 0.237 245 S C 0.142 174.572 174.600 -0.284 0.000 1.037 245 S CA -0.424 57.636 58.200 -0.234 0.000 1.009 245 S CB 0.338 63.405 63.200 -0.221 0.000 0.974 245 S HN 0.123 nan 8.310 nan 0.000 0.544 246 M N 2.221 121.594 119.600 -0.377 0.000 2.197 246 M HA 0.485 4.965 4.480 -0.000 0.000 0.301 246 M C -0.752 175.448 176.300 -0.167 0.000 0.987 246 M CA -0.355 54.720 55.300 -0.374 0.000 0.921 246 M CB 1.357 33.452 32.600 -0.842 0.000 1.569 246 M HN -0.062 nan 8.290 nan 0.000 0.431 247 S N 2.209 117.860 115.700 -0.081 0.000 2.510 247 S HA 0.502 4.972 4.470 -0.000 0.000 0.279 247 S C -0.119 174.498 174.600 0.029 0.000 1.284 247 S CA -0.376 57.819 58.200 -0.008 0.000 1.059 247 S CB 0.368 63.566 63.200 -0.004 0.000 0.901 247 S HN 0.475 nan 8.310 nan 0.000 0.491 248 V N 5.628 125.580 119.914 0.063 0.000 2.588 248 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 248 V C -0.124 176.011 176.094 0.068 0.000 1.042 248 V CA -0.789 61.563 62.300 0.087 0.000 0.877 248 V CB 1.775 33.678 31.823 0.133 0.000 0.996 248 V HN 0.732 nan 8.190 nan 0.000 0.425 249 L N 5.006 126.263 121.223 0.057 0.000 2.426 249 L HA 0.339 4.678 4.340 -0.000 0.000 0.271 249 L C 2.047 178.949 176.870 0.053 0.000 1.169 249 L CA -0.262 54.607 54.840 0.049 0.000 0.836 249 L CB 0.637 42.721 42.059 0.041 0.000 1.112 249 L HN 0.835 nan 8.230 nan 0.000 0.465 250 R N 2.170 122.698 120.500 0.045 0.000 2.153 250 R HA -0.180 4.159 4.340 -0.000 0.000 0.252 250 R C 1.488 177.818 176.300 0.049 0.000 1.158 250 R CA 1.795 57.920 56.100 0.043 0.000 0.975 250 R CB -0.833 29.484 30.300 0.029 0.000 0.871 250 R HN 0.830 nan 8.270 nan 0.000 0.450 251 G N 0.439 109.272 108.800 0.054 0.000 2.679 251 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 251 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 251 G C 1.111 176.109 174.900 0.163 0.000 1.137 251 G CA 0.034 45.179 45.100 0.076 0.000 0.787 251 G HN 0.177 nan 8.290 nan 0.000 0.534 252 K N -0.098 120.371 120.400 0.115 0.000 2.374 252 K HA 0.326 4.646 4.320 -0.000 0.000 0.202 252 K C 1.927 178.521 176.600 -0.010 0.000 1.040 252 K CA -0.435 55.891 56.287 0.065 0.000 1.085 252 K CB 0.184 32.701 32.500 0.028 0.000 0.873 252 K HN 0.258 nan 8.250 nan 0.000 0.539 253 L N 1.279 122.524 121.223 0.037 0.000 2.042 253 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 253 L C 2.507 179.374 176.870 -0.006 0.000 1.076 253 L CA 1.769 56.624 54.840 0.025 0.000 0.749 253 L CB -0.035 42.056 42.059 0.053 0.000 0.893 253 L HN 0.308 nan 8.230 nan 0.000 0.432 254 Q N -0.569 119.242 119.800 0.017 0.000 2.172 254 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 254 Q C 2.229 178.176 176.000 -0.088 0.000 0.964 254 Q CA 1.105 56.913 55.803 0.009 0.000 0.855 254 Q CB -0.015 28.727 28.738 0.006 0.000 0.918 254 Q HN 0.433 nan 8.270 nan 0.000 0.444 255 L N 0.139 121.078 121.223 -0.474 0.000 2.042 255 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 255 L C 2.114 178.756 176.870 -0.380 0.000 1.076 255 L CA 1.504 55.888 54.840 -0.761 0.000 0.749 255 L CB -0.554 40.814 42.059 -1.151 0.000 0.893 255 L HN 0.114 nan 8.230 nan 0.000 0.432 256 V N -0.219 119.514 119.914 -0.302 0.000 2.295 256 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 256 V C 2.619 178.580 176.094 -0.222 0.000 1.049 256 V CA 1.771 63.858 62.300 -0.354 0.000 1.024 256 V CB -1.682 29.928 31.823 -0.355 0.000 0.648 256 V HN 0.615 nan 8.190 nan 0.000 0.447 257 G N -0.440 108.318 108.800 -0.069 0.000 2.450 257 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 257 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 257 G C 1.663 176.608 174.900 0.076 0.000 1.130 257 G CA 1.670 46.804 45.100 0.056 0.000 0.760 257 G HN 0.499 nan 8.290 nan 0.000 0.557 258 T N 1.262 115.858 114.554 0.069 0.000 2.851 258 T HA 0.187 4.537 4.350 -0.000 0.000 0.262 258 T C 2.818 177.387 174.700 -0.219 0.000 1.043 258 T CA 1.122 63.260 62.100 0.064 0.000 1.140 258 T CB -0.249 68.725 68.868 0.178 0.000 0.872 258 T HN 0.340 nan 8.240 nan 0.000 0.446 259 A N 1.360 124.044 122.820 -0.227 0.000 1.969 259 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 259 A C 2.541 179.980 177.584 -0.242 0.000 1.169 259 A CA 1.614 53.487 52.037 -0.274 0.000 0.635 259 A CB -0.856 17.985 19.000 -0.265 0.000 0.810 259 A HN 0.487 nan 8.150 nan 0.000 0.445 260 A N -1.318 121.399 122.820 -0.170 0.000 1.897 260 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 260 A C 2.088 179.673 177.584 0.002 0.000 1.181 260 A CA 1.945 53.971 52.037 -0.017 0.000 0.620 260 A CB -0.419 18.590 19.000 0.015 0.000 0.821 260 A HN 0.426 nan 8.150 nan 0.000 0.443 261 M N -0.594 118.941 119.600 -0.108 0.000 2.117 261 M HA -0.043 4.437 4.480 -0.000 0.000 0.262 261 M C 1.904 178.032 176.300 -0.287 0.000 1.065 261 M CA 1.265 56.497 55.300 -0.113 0.000 1.114 261 M CB -0.878 31.706 32.600 -0.027 0.000 1.361 261 M HN 0.391 nan 8.290 nan 0.000 0.408 262 L N -0.352 120.447 121.223 -0.708 0.000 2.017 262 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 262 L C 2.087 178.835 176.870 -0.203 0.000 1.073 262 L CA 1.865 56.257 54.840 -0.746 0.000 0.745 262 L CB -0.807 40.768 42.059 -0.807 0.000 0.894 262 L HN 0.362 nan 8.230 nan 0.000 0.432 263 L N -0.578 120.574 121.223 -0.118 0.000 2.017 263 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 263 L C 2.725 179.711 176.870 0.193 0.000 1.073 263 L CA 1.322 56.163 54.840 0.002 0.000 0.745 263 L CB -0.987 41.007 42.059 -0.108 0.000 0.894 263 L HN 0.408 nan 8.230 nan 0.000 0.432 264 A N -0.592 122.412 122.820 0.306 0.000 1.883 264 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 264 A C 2.502 180.237 177.584 0.252 0.000 1.186 264 A CA 2.334 54.562 52.037 0.318 0.000 0.624 264 A CB -0.753 18.293 19.000 0.076 0.000 0.822 264 A HN 0.404 nan 8.150 nan 0.000 0.444 265 S N -0.334 115.472 115.700 0.177 0.000 2.356 265 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 265 S C 1.949 176.645 174.600 0.159 0.000 1.032 265 S CA 1.686 59.994 58.200 0.181 0.000 1.005 265 S CB -0.268 63.081 63.200 0.248 0.000 0.867 265 S HN 0.629 nan 8.310 nan 0.000 0.449 266 K N -0.031 120.458 120.400 0.148 0.000 2.147 266 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 266 K C 1.821 178.499 176.600 0.130 0.000 1.049 266 K CA 1.252 57.610 56.287 0.118 0.000 0.936 266 K CB -0.231 32.327 32.500 0.097 0.000 0.722 266 K HN 0.326 nan 8.250 nan 0.000 0.446 267 F N 1.591 121.578 119.950 0.062 0.000 2.098 267 F HA -0.132 4.395 4.527 -0.000 0.000 0.294 267 F C 2.279 178.108 175.800 0.049 0.000 1.107 267 F CA 1.475 59.514 58.000 0.066 0.000 1.234 267 F CB 0.138 39.209 39.000 0.118 0.000 1.002 267 F HN -0.103 nan 8.300 nan 0.000 0.472 268 E N 0.134 120.434 120.200 0.168 0.000 2.276 268 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 268 E C 0.211 176.815 176.600 0.005 0.000 0.983 268 E CA 0.286 56.732 56.400 0.077 0.000 0.861 268 E CB -0.073 29.745 29.700 0.197 0.000 0.817 268 E HN 0.216 nan 8.360 nan 0.000 0.485 269 E N 0.207 120.424 120.200 0.028 0.000 2.277 269 E HA 0.131 4.481 4.350 -0.000 0.000 0.274 269 E C 1.318 177.875 176.600 -0.072 0.000 1.022 269 E CA -0.233 56.175 56.400 0.015 0.000 0.853 269 E CB 1.208 30.954 29.700 0.077 0.000 1.086 269 E HN 0.150 nan 8.360 nan 0.000 0.397 270 I N 1.027 121.520 120.570 -0.128 0.000 2.179 270 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 270 I C 0.284 176.080 176.117 -0.536 0.000 1.088 270 I CA 1.428 62.515 61.300 -0.355 0.000 1.357 270 I CB -0.073 37.672 38.000 -0.426 0.000 1.051 270 I HN 0.370 nan 8.210 nan 0.000 0.409 271 Y N 0.918 121.234 120.300 0.026 0.000 2.646 271 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 271 Y C -2.393 173.533 175.900 0.044 0.000 1.004 271 Y CA -3.079 55.040 58.100 0.031 0.000 1.301 271 Y CB -0.044 38.432 38.460 0.027 0.000 1.093 271 Y HN -0.066 nan 8.280 nan 0.000 0.530 272 P HA 0.190 nan 4.420 nan 0.000 0.271 272 P C -2.458 174.917 177.300 0.124 0.000 1.218 272 P CA -1.216 61.977 63.100 0.154 0.000 0.780 272 P CB 0.376 32.166 31.700 0.149 0.000 0.901 273 P HA 0.058 nan 4.420 nan 0.000 0.270 273 P C -0.186 177.102 177.300 -0.020 0.000 1.223 273 P CA -0.153 62.828 63.100 -0.199 0.000 0.785 273 P CB 0.354 31.515 31.700 -0.899 0.000 0.923 274 E N 0.158 120.334 120.200 -0.041 0.000 2.345 274 E HA 0.136 4.486 4.350 -0.000 0.000 0.259 274 E C 0.523 177.213 176.600 0.151 0.000 1.117 274 E CA -0.879 55.566 56.400 0.074 0.000 0.913 274 E CB 0.371 30.102 29.700 0.051 0.000 1.057 274 E HN 0.015 nan 8.360 nan 0.000 0.432 275 V N 1.392 121.423 119.914 0.195 0.000 2.324 275 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 275 V C 2.397 178.613 176.094 0.204 0.000 1.060 275 V CA 2.455 64.897 62.300 0.236 0.000 1.042 275 V CB -1.238 30.669 31.823 0.140 0.000 0.650 275 V HN 0.881 nan 8.190 nan 0.000 0.450 276 A N 0.217 123.115 122.820 0.131 0.000 1.948 276 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 276 A C 2.202 179.868 177.584 0.136 0.000 1.177 276 A CA 2.113 54.221 52.037 0.119 0.000 0.636 276 A CB -0.421 18.625 19.000 0.076 0.000 0.815 276 A HN 0.723 nan 8.150 nan 0.000 0.449 277 E N -1.427 118.807 120.200 0.056 0.000 2.112 277 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 277 E C 1.686 178.273 176.600 -0.022 0.000 0.979 277 E CA 0.790 57.203 56.400 0.023 0.000 0.814 277 E CB -0.331 29.230 29.700 -0.232 0.000 0.762 277 E HN 0.635 nan 8.360 nan 0.000 0.460 278 F N 1.622 121.578 119.950 0.011 0.000 2.069 278 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 278 F C 2.493 178.389 175.800 0.160 0.000 1.113 278 F CA 0.977 59.008 58.000 0.052 0.000 1.214 278 F CB -0.840 38.168 39.000 0.015 0.000 0.978 278 F HN -0.173 nan 8.300 nan 0.000 0.474 279 V N -0.541 119.566 119.914 0.322 0.000 2.324 279 V HA -0.357 3.763 4.120 -0.000 0.000 0.250 279 V C 2.099 178.343 176.094 0.252 0.000 1.060 279 V CA 2.222 64.681 62.300 0.265 0.000 1.042 279 V CB -1.149 30.799 31.823 0.208 0.000 0.650 279 V HN 0.496 nan 8.190 nan 0.000 0.450 280 Y N 2.158 122.549 120.300 0.152 0.000 2.200 280 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 280 Y C 2.172 178.185 175.900 0.188 0.000 1.137 280 Y CA 1.947 60.131 58.100 0.140 0.000 1.163 280 Y CB -0.392 38.136 38.460 0.113 0.000 0.988 280 Y HN 0.381 nan 8.280 nan 0.000 0.518 281 I N -0.386 120.156 120.570 -0.048 0.000 2.756 281 I HA -0.079 4.091 4.170 -0.000 0.000 0.262 281 I C 2.008 178.285 176.117 0.266 0.000 1.225 281 I CA 1.690 62.992 61.300 0.003 0.000 1.472 281 I CB -1.483 36.675 38.000 0.263 0.000 1.094 281 I HN 0.337 nan 8.210 nan 0.000 0.454 282 T N -3.042 111.660 114.554 0.247 0.000 3.169 282 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 282 T C 0.891 175.570 174.700 -0.034 0.000 1.111 282 T CA 0.351 62.529 62.100 0.130 0.000 1.010 282 T CB -0.672 68.326 68.868 0.216 0.000 0.984 282 T HN 0.408 nan 8.240 nan 0.000 0.537 283 D N 1.825 122.184 120.400 -0.068 0.000 2.772 283 D HA -0.169 4.471 4.640 -0.000 0.000 0.233 283 D C -0.213 176.060 176.300 -0.044 0.000 1.143 283 D CA 1.204 55.153 54.000 -0.085 0.000 0.700 283 D CB -1.841 38.901 40.800 -0.097 0.000 1.076 283 D HN 0.582 nan 8.370 nan 0.000 0.430 284 D N -2.536 117.862 120.400 -0.002 0.000 3.012 284 D HA -0.193 4.447 4.640 -0.000 0.000 0.222 284 D C 1.160 177.400 176.300 -0.100 0.000 1.167 284 D CA 1.340 55.338 54.000 -0.004 0.000 0.854 284 D CB -1.482 39.328 40.800 0.017 0.000 1.107 284 D HN 0.482 nan 8.370 nan 0.000 0.421 285 T N -1.286 113.141 114.554 -0.212 0.000 2.759 285 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 285 T C 0.764 175.057 174.700 -0.677 0.000 1.042 285 T CA 1.384 63.180 62.100 -0.507 0.000 1.140 285 T CB -0.000 68.417 68.868 -0.751 0.000 0.864 285 T HN 0.310 nan 8.240 nan 0.000 0.455 286 Y N 0.308 120.611 120.300 0.005 0.000 2.602 286 Y HA 0.496 5.046 4.550 -0.000 0.000 0.342 286 Y C 0.647 176.566 175.900 0.032 0.000 1.029 286 Y CA -1.805 56.303 58.100 0.013 0.000 1.080 286 Y CB 0.892 39.359 38.460 0.012 0.000 1.284 286 Y HN -0.104 nan 8.280 nan 0.000 0.485 287 T N -2.543 112.126 114.554 0.192 0.000 2.881 287 T HA 0.261 4.611 4.350 -0.000 0.000 0.278 287 T C 1.060 175.834 174.700 0.124 0.000 0.982 287 T CA -0.819 61.356 62.100 0.125 0.000 0.989 287 T CB 1.464 70.383 68.868 0.086 0.000 1.058 287 T HN 0.763 nan 8.240 nan 0.000 0.529 288 K N 0.290 120.750 120.400 0.101 0.000 2.032 288 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 288 K C 2.297 178.935 176.600 0.065 0.000 1.048 288 K CA 1.199 57.540 56.287 0.090 0.000 0.927 288 K CB -0.157 32.391 32.500 0.080 0.000 0.712 288 K HN 0.461 nan 8.250 nan 0.000 0.441 289 K N 0.947 121.379 120.400 0.055 0.000 2.034 289 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 289 K C 2.166 178.782 176.600 0.026 0.000 1.051 289 K CA 1.870 58.179 56.287 0.037 0.000 0.931 289 K CB -0.264 32.257 32.500 0.034 0.000 0.715 289 K HN 0.372 nan 8.250 nan 0.000 0.446 290 Q N -0.028 119.796 119.800 0.041 0.000 2.135 290 Q HA -0.137 4.202 4.340 -0.000 0.000 0.204 290 Q C 2.133 178.115 176.000 -0.030 0.000 0.981 290 Q CA 1.475 57.290 55.803 0.019 0.000 0.856 290 Q CB -0.037 28.748 28.738 0.078 0.000 0.902 290 Q HN 0.107 nan 8.270 nan 0.000 0.425 291 V N 0.957 120.869 119.914 -0.003 0.000 2.307 291 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 291 V C 2.161 178.224 176.094 -0.050 0.000 1.045 291 V CA 1.433 63.708 62.300 -0.042 0.000 1.024 291 V CB -0.510 31.324 31.823 0.018 0.000 0.651 291 V HN 0.362 nan 8.190 nan 0.000 0.449 292 L N -0.580 120.636 121.223 -0.010 0.000 2.131 292 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 292 L C 2.780 179.652 176.870 0.003 0.000 1.092 292 L CA 1.485 56.325 54.840 -0.000 0.000 0.759 292 L CB -0.561 41.513 42.059 0.024 0.000 0.903 292 L HN 0.275 nan 8.230 nan 0.000 0.435 293 R N -0.870 119.621 120.500 -0.015 0.000 2.093 293 R HA -0.095 4.245 4.340 -0.000 0.000 0.224 293 R C 2.193 178.470 176.300 -0.038 0.000 1.101 293 R CA 0.950 57.032 56.100 -0.029 0.000 0.979 293 R CB -0.221 30.052 30.300 -0.044 0.000 0.877 293 R HN 0.180 nan 8.270 nan 0.000 0.441 294 M N 1.536 121.088 119.600 -0.080 0.000 2.159 294 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 294 M C 1.934 178.151 176.300 -0.139 0.000 1.063 294 M CA 1.667 56.886 55.300 -0.135 0.000 1.110 294 M CB -0.261 32.206 32.600 -0.222 0.000 1.374 294 M HN 0.056 nan 8.290 nan 0.000 0.411 295 E N -1.270 118.860 120.200 -0.115 0.000 2.070 295 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 295 E C 2.145 178.687 176.600 -0.098 0.000 1.004 295 E CA 1.634 57.958 56.400 -0.126 0.000 0.805 295 E CB -0.393 29.248 29.700 -0.097 0.000 0.744 295 E HN 0.677 nan 8.360 nan 0.000 0.451 296 H N 0.394 119.389 119.070 -0.124 0.000 2.357 296 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 296 H C 2.198 177.466 175.328 -0.100 0.000 1.082 296 H CA 1.398 57.384 56.048 -0.104 0.000 1.342 296 H CB -0.211 29.524 29.762 -0.045 0.000 1.389 296 H HN 0.240 nan 8.280 nan 0.000 0.511 297 L N 0.551 121.878 121.223 0.173 0.000 1.994 297 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 297 L C 2.796 179.750 176.870 0.140 0.000 1.071 297 L CA 1.328 56.263 54.840 0.158 0.000 0.745 297 L CB -1.063 41.082 42.059 0.144 0.000 0.892 297 L HN 0.097 nan 8.230 nan 0.000 0.431 298 V N -0.388 119.524 119.914 -0.003 0.000 2.287 298 V HA -0.337 3.782 4.120 -0.000 0.000 0.248 298 V C 2.601 178.605 176.094 -0.151 0.000 1.053 298 V CA 2.084 64.352 62.300 -0.053 0.000 1.027 298 V CB -0.626 31.013 31.823 -0.307 0.000 0.646 298 V HN 0.426 nan 8.190 nan 0.000 0.447 299 L N -0.517 120.508 121.223 -0.329 0.000 2.046 299 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 299 L C 2.633 179.170 176.870 -0.555 0.000 1.077 299 L CA 1.748 56.194 54.840 -0.657 0.000 0.747 299 L CB -0.613 40.820 42.059 -1.044 0.000 0.896 299 L HN 0.294 nan 8.230 nan 0.000 0.432 300 K N 0.184 120.413 120.400 -0.286 0.000 1.978 300 K HA -0.192 4.127 4.320 -0.000 0.000 0.214 300 K C 2.026 178.592 176.600 -0.057 0.000 1.049 300 K CA 2.024 58.256 56.287 -0.092 0.000 0.939 300 K CB -0.218 32.314 32.500 0.053 0.000 0.721 300 K HN 0.083 nan 8.250 nan 0.000 0.441 301 V N 1.985 121.887 119.914 -0.020 0.000 2.324 301 V HA -0.249 3.870 4.120 -0.000 0.000 0.250 301 V C 2.168 178.225 176.094 -0.063 0.000 1.060 301 V CA 1.619 63.889 62.300 -0.052 0.000 1.042 301 V CB -0.393 31.374 31.823 -0.093 0.000 0.650 301 V HN 0.337 nan 8.190 nan 0.000 0.450 302 L N 0.908 122.085 121.223 -0.076 0.000 2.599 302 L HA 0.040 4.380 4.340 -0.000 0.000 0.230 302 L C 1.489 178.306 176.870 -0.089 0.000 1.141 302 L CA 0.830 55.607 54.840 -0.104 0.000 0.877 302 L CB -1.253 40.692 42.059 -0.190 0.000 1.009 302 L HN 0.709 nan 8.230 nan 0.000 0.447 303 T N -3.676 110.842 114.554 -0.060 0.000 3.799 303 T HA -0.347 4.003 4.350 -0.000 0.000 0.358 303 T C 0.410 175.216 174.700 0.177 0.000 0.759 303 T CA 0.847 62.982 62.100 0.058 0.000 1.869 303 T CB -2.631 66.272 68.868 0.057 0.000 1.837 303 T HN 0.404 nan 8.240 nan 0.000 0.762 304 F N -1.420 118.468 119.950 -0.105 0.000 2.953 304 F HA -0.131 4.396 4.527 -0.000 0.000 0.292 304 F C 0.454 176.179 175.800 -0.126 0.000 0.747 304 F CA 1.006 58.935 58.000 -0.119 0.000 1.222 304 F CB -1.600 37.352 39.000 -0.080 0.000 1.457 304 F HN 0.469 nan 8.300 nan 0.000 0.383 305 D N 1.799 122.180 120.400 -0.033 0.000 2.564 305 D HA 0.360 5.000 4.640 -0.000 0.000 0.226 305 D C 1.184 177.392 176.300 -0.154 0.000 1.149 305 D CA -0.068 53.905 54.000 -0.046 0.000 0.994 305 D CB 0.321 41.111 40.800 -0.017 0.000 1.029 305 D HN 0.329 nan 8.370 nan 0.000 0.517 306 L N 0.178 121.254 121.223 -0.245 0.000 2.590 306 L HA 0.207 4.547 4.340 -0.000 0.000 0.227 306 L C 1.252 177.830 176.870 -0.486 0.000 1.099 306 L CA 0.104 54.670 54.840 -0.457 0.000 0.872 306 L CB 0.342 42.026 42.059 -0.625 0.000 1.088 306 L HN 0.135 nan 8.230 nan 0.000 0.479 307 A N 1.315 123.904 122.820 -0.385 0.000 3.056 307 A HA 0.603 4.923 4.320 -0.000 0.000 0.274 307 A C 0.442 177.982 177.584 -0.073 0.000 1.661 307 A CA -0.173 51.696 52.037 -0.280 0.000 1.363 307 A CB -0.535 18.517 19.000 0.087 0.000 1.139 307 A HN 0.186 nan 8.150 nan 0.000 0.598 308 A N 2.767 125.548 122.820 -0.065 0.000 2.306 308 A HA 0.755 5.075 4.320 -0.000 0.000 0.314 308 A C -2.693 174.873 177.584 -0.029 0.000 1.164 308 A CA -1.791 50.234 52.037 -0.021 0.000 0.822 308 A CB 0.310 19.323 19.000 0.023 0.000 1.130 308 A HN 0.452 nan 8.150 nan 0.000 0.496 309 P HA 0.296 nan 4.420 nan 0.000 0.269 309 P C -0.009 177.307 177.300 0.027 0.000 1.209 309 P CA 0.246 63.321 63.100 -0.042 0.000 0.776 309 P CB 0.887 32.592 31.700 0.007 0.000 0.876 310 T N -2.328 112.227 114.554 0.002 0.000 2.887 310 T HA 0.291 4.641 4.350 -0.000 0.000 0.292 310 T C 0.926 175.658 174.700 0.052 0.000 1.087 310 T CA -0.741 61.377 62.100 0.031 0.000 1.009 310 T CB 0.591 69.436 68.868 -0.039 0.000 1.203 310 T HN -0.046 nan 8.240 nan 0.000 0.518 311 V N 1.465 121.411 119.914 0.052 0.000 2.332 311 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 311 V C 2.806 178.798 176.094 -0.171 0.000 1.055 311 V CA 2.500 64.811 62.300 0.019 0.000 1.038 311 V CB -1.327 30.545 31.823 0.083 0.000 0.651 311 V HN 1.001 nan 8.190 nan 0.000 0.450 312 N N 0.263 118.676 118.700 -0.477 0.000 2.036 312 N HA -0.262 4.477 4.740 -0.000 0.000 0.195 312 N C 1.921 177.236 175.510 -0.325 0.000 1.037 312 N CA 2.169 54.945 53.050 -0.456 0.000 0.855 312 N CB -0.228 37.909 38.487 -0.583 0.000 1.033 312 N HN 0.568 nan 8.380 nan 0.000 0.423 313 Q N -1.511 118.108 119.800 -0.302 0.000 2.124 313 Q HA -0.107 4.232 4.340 -0.000 0.000 0.202 313 Q C 1.778 177.483 176.000 -0.492 0.000 0.977 313 Q CA 1.370 56.960 55.803 -0.356 0.000 0.850 313 Q CB -0.165 28.347 28.738 -0.376 0.000 0.901 313 Q HN 0.424 nan 8.270 nan 0.000 0.429 314 F N 0.339 120.057 119.950 -0.386 0.000 2.146 314 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 314 F C 2.011 177.203 175.800 -1.014 0.000 1.096 314 F CA 0.928 58.539 58.000 -0.648 0.000 1.275 314 F CB -0.329 38.352 39.000 -0.532 0.000 1.008 314 F HN 0.025 nan 8.300 nan 0.000 0.480 315 L N -0.212 120.669 121.223 -0.570 0.000 2.042 315 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 315 L C 2.699 178.844 176.870 -1.209 0.000 1.076 315 L CA 1.995 56.356 54.840 -0.799 0.000 0.749 315 L CB -1.101 40.619 42.059 -0.566 0.000 0.893 315 L HN 0.333 nan 8.230 nan 0.000 0.432 316 T N -3.324 110.785 114.554 -0.741 0.000 2.746 316 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 316 T C 1.731 176.241 174.700 -0.317 0.000 1.039 316 T CA 1.227 63.041 62.100 -0.476 0.000 1.142 316 T CB -0.361 68.392 68.868 -0.192 0.000 0.866 316 T HN 0.394 nan 8.240 nan 0.000 0.444 317 Q N -0.029 119.573 119.800 -0.331 0.000 2.050 317 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 317 Q C 2.272 178.264 176.000 -0.013 0.000 0.980 317 Q CA 1.633 57.334 55.803 -0.170 0.000 0.840 317 Q CB -0.424 28.216 28.738 -0.164 0.000 0.898 317 Q HN 0.586 nan 8.270 nan 0.000 0.424 318 Y N -0.370 119.781 120.300 -0.249 0.000 2.256 318 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 318 Y C 2.018 177.681 175.900 -0.394 0.000 1.155 318 Y CA 0.301 58.176 58.100 -0.376 0.000 1.203 318 Y CB -0.747 37.410 38.460 -0.505 0.000 0.980 318 Y HN 0.106 nan 8.280 nan 0.000 0.530 319 F N -0.405 119.410 119.950 -0.225 0.000 2.307 319 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 319 F C 2.072 177.900 175.800 0.046 0.000 1.076 319 F CA 0.488 58.415 58.000 -0.121 0.000 1.383 319 F CB -1.368 37.624 39.000 -0.014 0.000 1.055 319 F HN 0.072 nan 8.300 nan 0.000 0.526 320 L N -1.114 120.268 121.223 0.264 0.000 2.465 320 L HA -0.147 4.193 4.340 -0.000 0.000 0.224 320 L C 1.813 178.747 176.870 0.107 0.000 1.145 320 L CA 0.806 55.756 54.840 0.184 0.000 0.834 320 L CB -0.612 41.538 42.059 0.152 0.000 0.944 320 L HN 0.278 nan 8.230 nan 0.000 0.451 321 H N 0.011 119.146 119.070 0.107 0.000 2.551 321 H HA 0.095 4.651 4.556 -0.000 0.000 0.271 321 H C 0.219 175.659 175.328 0.186 0.000 0.984 321 H CA -0.190 55.921 56.048 0.105 0.000 1.164 321 H CB 0.414 30.201 29.762 0.041 0.000 1.437 321 H HN 0.502 nan 8.280 nan 0.000 0.550 322 Q N 2.230 122.240 119.800 0.350 0.000 2.274 322 Q HA 0.159 4.499 4.340 -0.000 0.000 0.256 322 Q C -0.275 175.816 176.000 0.152 0.000 0.927 322 Q CA -0.720 55.263 55.803 0.299 0.000 0.939 322 Q CB 1.077 30.046 28.738 0.385 0.000 1.201 322 Q HN 0.095 nan 8.270 nan 0.000 0.426 323 Q N 3.061 122.923 119.800 0.103 0.000 2.333 323 Q HA 0.506 4.846 4.340 -0.000 0.000 0.268 323 Q C -2.459 173.565 176.000 0.040 0.000 1.007 323 Q CA -1.928 53.909 55.803 0.056 0.000 0.810 323 Q CB 1.025 29.785 28.738 0.036 0.000 1.264 323 Q HN 0.598 nan 8.270 nan 0.000 0.452 324 P HA 0.445 nan 4.420 nan 0.000 0.293 324 P C -0.822 176.500 177.300 0.037 0.000 1.304 324 P CA -0.679 62.438 63.100 0.028 0.000 0.767 324 P CB 0.364 32.072 31.700 0.014 0.000 1.247 325 A N 1.311 124.149 122.820 0.031 0.000 2.484 325 A HA 0.148 4.468 4.320 -0.000 0.000 0.268 325 A C 0.393 177.969 177.584 -0.013 0.000 1.114 325 A CA -0.120 51.931 52.037 0.024 0.000 0.780 325 A CB -1.125 17.888 19.000 0.022 0.000 1.061 325 A HN 0.519 nan 8.150 nan 0.000 0.505 326 N N 2.444 121.127 118.700 -0.027 0.000 2.469 326 N HA 0.169 4.909 4.740 -0.000 0.000 0.253 326 N C 0.596 176.020 175.510 -0.143 0.000 0.970 326 N CA -0.576 52.431 53.050 -0.072 0.000 0.940 326 N CB 1.033 39.492 38.487 -0.046 0.000 1.128 326 N HN 0.487 nan 8.380 nan 0.000 0.503 327 C N 2.976 122.154 119.300 -0.205 0.000 2.446 327 C HA 0.043 4.503 4.460 -0.000 0.000 0.279 327 C C 2.325 177.086 174.990 -0.382 0.000 1.366 327 C CA 0.377 59.217 59.018 -0.297 0.000 1.763 327 C CB -0.337 27.180 27.740 -0.372 0.000 1.929 327 C HN 0.723 nan 8.230 nan 0.000 0.509 328 K N 0.572 120.749 120.400 -0.372 0.000 2.057 328 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 328 K C 1.953 178.529 176.600 -0.040 0.000 1.050 328 K CA 1.123 57.306 56.287 -0.173 0.000 0.935 328 K CB -0.252 32.176 32.500 -0.120 0.000 0.715 328 K HN 0.319 nan 8.250 nan 0.000 0.439 329 V N 1.947 121.827 119.914 -0.057 0.000 2.332 329 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 329 V C 2.025 178.123 176.094 0.008 0.000 1.055 329 V CA 1.792 64.093 62.300 0.002 0.000 1.038 329 V CB -0.406 31.424 31.823 0.010 0.000 0.651 329 V HN 0.354 nan 8.190 nan 0.000 0.450 330 E N -0.011 120.065 120.200 -0.206 0.000 2.031 330 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 330 E C 2.447 179.067 176.600 0.033 0.000 0.994 330 E CA 1.630 57.716 56.400 -0.523 0.000 0.800 330 E CB -0.276 28.967 29.700 -0.762 0.000 0.752 330 E HN 0.492 nan 8.360 nan 0.000 0.447 331 S N 0.997 116.802 115.700 0.175 0.000 2.383 331 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 331 S C 1.895 176.672 174.600 0.295 0.000 1.030 331 S CA 0.717 59.157 58.200 0.401 0.000 1.002 331 S CB -0.168 63.354 63.200 0.537 0.000 0.829 331 S HN 0.115 nan 8.310 nan 0.000 0.467 332 L N 1.619 122.959 121.223 0.194 0.000 2.072 332 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 332 L C 2.324 179.277 176.870 0.139 0.000 1.079 332 L CA 1.683 56.615 54.840 0.153 0.000 0.752 332 L CB -1.022 41.104 42.059 0.111 0.000 0.906 332 L HN 0.236 nan 8.230 nan 0.000 0.436 333 A N -0.664 122.292 122.820 0.227 0.000 1.933 333 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 333 A C 2.217 179.923 177.584 0.203 0.000 1.175 333 A CA 2.007 54.217 52.037 0.288 0.000 0.628 333 A CB -0.490 18.887 19.000 0.629 0.000 0.814 333 A HN 0.516 nan 8.150 nan 0.000 0.444 334 M N -1.896 117.862 119.600 0.264 0.000 2.132 334 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 334 M C 2.214 178.452 176.300 -0.103 0.000 1.065 334 M CA 1.585 56.995 55.300 0.183 0.000 1.122 334 M CB -0.694 32.120 32.600 0.355 0.000 1.365 334 M HN 0.505 nan 8.290 nan 0.000 0.411 335 F N 2.149 121.755 119.950 -0.573 0.000 2.091 335 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 335 F C 1.906 177.370 175.800 -0.560 0.000 1.103 335 F CA 1.669 59.000 58.000 -1.116 0.000 1.228 335 F CB -0.536 37.859 39.000 -1.010 0.000 0.984 335 F HN -0.025 nan 8.300 nan 0.000 0.477 336 L N -0.206 120.658 121.223 -0.598 0.000 2.141 336 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 336 L C 2.762 179.372 176.870 -0.434 0.000 1.094 336 L CA 1.093 55.559 54.840 -0.624 0.000 0.763 336 L CB -1.467 40.342 42.059 -0.416 0.000 0.908 336 L HN 0.359 nan 8.230 nan 0.000 0.437 337 G N -0.689 107.964 108.800 -0.245 0.000 2.421 337 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 337 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 337 G C 1.492 176.315 174.900 -0.128 0.000 1.143 337 G CA 0.338 45.367 45.100 -0.117 0.000 0.784 337 G HN 0.351 nan 8.290 nan 0.000 0.541 338 E N -0.190 119.899 120.200 -0.185 0.000 2.112 338 E HA 0.062 4.412 4.350 -0.000 0.000 0.190 338 E C 2.520 178.927 176.600 -0.321 0.000 0.979 338 E CA 0.088 56.358 56.400 -0.216 0.000 0.814 338 E CB -0.118 29.511 29.700 -0.119 0.000 0.762 338 E HN 0.384 nan 8.360 nan 0.000 0.460 339 L N 0.824 121.763 121.223 -0.473 0.000 2.079 339 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 339 L C 2.611 179.232 176.870 -0.416 0.000 1.081 339 L CA 1.460 56.014 54.840 -0.476 0.000 0.752 339 L CB -0.583 41.101 42.059 -0.625 0.000 0.896 339 L HN 0.242 nan 8.230 nan 0.000 0.433 340 S N -0.345 115.039 115.700 -0.526 0.000 2.447 340 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 340 S C 1.862 176.284 174.600 -0.297 0.000 1.006 340 S CA 0.565 58.315 58.200 -0.751 0.000 0.957 340 S CB -0.464 62.182 63.200 -0.924 0.000 0.773 340 S HN 0.402 nan 8.310 nan 0.000 0.507 341 L N 0.616 121.703 121.223 -0.226 0.000 2.201 341 L HA 0.015 4.355 4.340 -0.000 0.000 0.212 341 L C 2.277 179.116 176.870 -0.053 0.000 1.105 341 L CA 0.682 55.440 54.840 -0.137 0.000 0.775 341 L CB -0.486 41.436 42.059 -0.228 0.000 0.913 341 L HN 0.331 nan 8.230 nan 0.000 0.440 342 I N -0.702 119.829 120.570 -0.066 0.000 2.439 342 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 342 I C 0.335 176.500 176.117 0.081 0.000 1.139 342 I CA 1.139 62.435 61.300 -0.007 0.000 1.438 342 I CB -0.543 37.407 38.000 -0.083 0.000 1.085 342 I HN 0.184 nan 8.210 nan 0.000 0.427 343 D N 1.467 121.950 120.400 0.139 0.000 2.477 343 D HA 0.364 5.004 4.640 -0.000 0.000 0.239 343 D C 1.118 177.542 176.300 0.206 0.000 1.102 343 D CA -0.000 54.127 54.000 0.212 0.000 0.901 343 D CB 1.929 42.910 40.800 0.301 0.000 1.026 343 D HN 0.004 nan 8.370 nan 0.000 0.515 344 A N 2.138 125.019 122.820 0.102 0.000 1.972 344 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 344 A C 1.049 178.613 177.584 -0.032 0.000 1.169 344 A CA 1.043 53.106 52.037 0.044 0.000 0.635 344 A CB 0.097 19.090 19.000 -0.012 0.000 0.810 344 A HN 0.372 nan 8.150 nan 0.000 0.446 345 D N -0.882 119.486 120.400 -0.053 0.000 2.329 345 D HA 0.328 4.968 4.640 -0.000 0.000 0.232 345 D C -2.025 174.202 176.300 -0.121 0.000 1.088 345 D CA -2.009 51.924 54.000 -0.112 0.000 0.835 345 D CB 1.621 42.360 40.800 -0.103 0.000 1.078 345 D HN 0.103 nan 8.370 nan 0.000 0.495 346 P HA 0.036 nan 4.420 nan 0.000 0.257 346 P C 0.653 177.722 177.300 -0.386 0.000 1.241 346 P CA 0.110 62.983 63.100 -0.378 0.000 0.816 346 P CB 0.178 31.619 31.700 -0.431 0.000 1.150 347 Y N -0.341 119.973 120.300 0.023 0.000 2.516 347 Y HA -0.007 4.542 4.550 -0.000 0.000 0.291 347 Y C 2.131 178.038 175.900 0.011 0.000 1.131 347 Y CA 0.352 58.516 58.100 0.107 0.000 1.281 347 Y CB -1.036 37.495 38.460 0.119 0.000 1.013 347 Y HN -0.172 nan 8.280 nan 0.000 0.554 348 L N 0.393 121.645 121.223 0.048 0.000 2.261 348 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 348 L C 1.967 178.777 176.870 -0.100 0.000 1.114 348 L CA 1.513 56.355 54.840 0.003 0.000 0.777 348 L CB -0.712 41.343 42.059 -0.006 0.000 0.910 348 L HN 0.091 nan 8.230 nan 0.000 0.440 349 K N -1.678 118.543 120.400 -0.298 0.000 2.280 349 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 349 K C -0.371 175.967 176.600 -0.438 0.000 1.047 349 K CA 0.830 56.822 56.287 -0.491 0.000 0.942 349 K CB -0.058 31.909 32.500 -0.889 0.000 0.739 349 K HN 0.136 nan 8.250 nan 0.000 0.457 350 Y N 0.200 120.501 120.300 0.002 0.000 2.377 350 Y HA 0.304 4.854 4.550 -0.000 0.000 0.339 350 Y C 0.244 176.139 175.900 -0.009 0.000 1.011 350 Y CA -1.337 56.755 58.100 -0.013 0.000 1.093 350 Y CB 0.812 39.281 38.460 0.015 0.000 1.201 350 Y HN -0.205 nan 8.280 nan 0.000 0.455 351 L N 4.952 126.247 121.223 0.121 0.000 2.467 351 L HA 0.115 4.455 4.340 -0.000 0.000 0.270 351 L C -1.336 175.546 176.870 0.020 0.000 1.205 351 L CA -1.417 53.451 54.840 0.046 0.000 0.828 351 L CB 0.540 42.601 42.059 0.002 0.000 1.101 351 L HN 0.465 nan 8.230 nan 0.000 0.479 352 P HA -0.203 nan 4.420 nan 0.000 0.217 352 P C 1.468 178.678 177.300 -0.151 0.000 1.151 352 P CA 1.551 64.666 63.100 0.025 0.000 0.849 352 P CB 0.133 31.934 31.700 0.168 0.000 0.787 353 S N -1.807 113.591 115.700 -0.504 0.000 2.406 353 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 353 S C 1.932 176.485 174.600 -0.079 0.000 1.020 353 S CA 1.074 58.844 58.200 -0.716 0.000 0.965 353 S CB -1.559 61.067 63.200 -0.956 0.000 0.798 353 S HN -0.033 nan 8.310 nan 0.000 0.488 354 V N 2.368 122.183 119.914 -0.165 0.000 2.283 354 V HA -0.051 4.069 4.120 -0.000 0.000 0.243 354 V C 2.439 178.394 176.094 -0.231 0.000 1.039 354 V CA 1.582 63.697 62.300 -0.308 0.000 1.016 354 V CB -0.772 30.840 31.823 -0.351 0.000 0.650 354 V HN 0.446 nan 8.190 nan 0.000 0.449 355 I N 0.835 121.325 120.570 -0.132 0.000 2.264 355 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 355 I C 2.660 178.749 176.117 -0.047 0.000 1.111 355 I CA 1.604 62.842 61.300 -0.103 0.000 1.382 355 I CB -0.602 37.380 38.000 -0.029 0.000 1.060 355 I HN 0.302 nan 8.210 nan 0.000 0.418 356 A N 0.878 123.717 122.820 0.032 0.000 1.933 356 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 356 A C 2.447 180.229 177.584 0.329 0.000 1.175 356 A CA 1.846 53.983 52.037 0.166 0.000 0.628 356 A CB -1.328 17.754 19.000 0.136 0.000 0.814 356 A HN 0.463 nan 8.150 nan 0.000 0.444 357 G N -0.662 108.243 108.800 0.174 0.000 2.402 357 G HA2 0.065 4.025 3.960 -0.000 0.000 0.216 357 G HA3 0.065 4.025 3.960 -0.000 0.000 0.216 357 G C 1.708 176.368 174.900 -0.399 0.000 1.162 357 G CA 1.273 46.164 45.100 -0.348 0.000 0.777 357 G HN 0.756 nan 8.290 nan 0.000 0.539 358 A N 1.060 123.711 122.820 -0.283 0.000 1.930 358 A HA 0.360 4.680 4.320 -0.000 0.000 0.217 358 A C 2.767 180.334 177.584 -0.029 0.000 1.175 358 A CA 2.061 53.974 52.037 -0.207 0.000 0.627 358 A CB -0.643 18.213 19.000 -0.240 0.000 0.815 358 A HN 0.675 nan 8.150 nan 0.000 0.443 359 A N -1.161 121.671 122.820 0.021 0.000 1.898 359 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 359 A C 2.008 179.739 177.584 0.246 0.000 1.181 359 A CA 1.506 53.590 52.037 0.078 0.000 0.620 359 A CB -0.682 18.350 19.000 0.054 0.000 0.819 359 A HN 0.555 nan 8.150 nan 0.000 0.442 360 F N 0.531 120.604 119.950 0.205 0.000 2.075 360 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 360 F C 2.201 178.178 175.800 0.295 0.000 1.113 360 F CA 2.063 60.272 58.000 0.348 0.000 1.218 360 F CB -1.076 38.246 39.000 0.537 0.000 0.984 360 F HN 0.529 nan 8.300 nan 0.000 0.472 361 H N -0.249 118.900 119.070 0.131 0.000 2.265 361 H HA -0.227 4.329 4.556 -0.000 0.000 0.295 361 H C 2.198 177.539 175.328 0.022 0.000 1.084 361 H CA 2.637 58.697 56.048 0.019 0.000 1.261 361 H CB -0.807 28.934 29.762 -0.035 0.000 1.360 361 H HN 0.273 nan 8.280 nan 0.000 0.487 362 L N 0.533 121.752 121.223 -0.007 0.000 2.043 362 L HA -0.162 4.177 4.340 -0.000 0.000 0.212 362 L C 2.531 179.413 176.870 0.020 0.000 1.075 362 L CA 2.185 57.034 54.840 0.014 0.000 0.752 362 L CB -1.438 40.672 42.059 0.086 0.000 0.891 362 L HN 0.502 nan 8.230 nan 0.000 0.432 363 A N -1.230 121.599 122.820 0.016 0.000 1.902 363 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 363 A C 2.192 179.758 177.584 -0.031 0.000 1.181 363 A CA 1.753 53.809 52.037 0.033 0.000 0.623 363 A CB -0.869 18.202 19.000 0.118 0.000 0.818 363 A HN 0.422 nan 8.150 nan 0.000 0.443 364 L N -1.699 119.435 121.223 -0.149 0.000 1.994 364 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 364 L C 2.284 179.079 176.870 -0.125 0.000 1.071 364 L CA 2.097 56.813 54.840 -0.206 0.000 0.745 364 L CB -1.332 40.491 42.059 -0.394 0.000 0.892 364 L HN 0.542 nan 8.230 nan 0.000 0.431 365 Y N 0.223 120.337 120.300 -0.310 0.000 2.165 365 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 365 Y C 2.511 178.345 175.900 -0.109 0.000 1.155 365 Y CA 2.361 60.311 58.100 -0.251 0.000 1.164 365 Y CB -0.690 37.529 38.460 -0.402 0.000 0.978 365 Y HN 0.227 nan 8.280 nan 0.000 0.513 366 T N -0.746 113.751 114.554 -0.096 0.000 2.746 366 T HA -0.147 4.202 4.350 -0.000 0.000 0.267 366 T C 2.049 176.690 174.700 -0.098 0.000 1.039 366 T CA 1.754 63.811 62.100 -0.072 0.000 1.142 366 T CB -0.664 68.297 68.868 0.155 0.000 0.866 366 T HN 0.187 nan 8.240 nan 0.000 0.444 367 V N 1.555 121.429 119.914 -0.067 0.000 2.446 367 V HA -0.036 4.084 4.120 -0.000 0.000 0.244 367 V C 2.666 178.710 176.094 -0.084 0.000 1.039 367 V CA 1.911 64.177 62.300 -0.055 0.000 1.045 367 V CB -0.557 31.246 31.823 -0.033 0.000 0.681 367 V HN 0.731 nan 8.190 nan 0.000 0.459 368 T N -4.744 109.747 114.554 -0.105 0.000 2.969 368 T HA 0.395 4.745 4.350 -0.000 0.000 0.258 368 T C 1.489 176.125 174.700 -0.107 0.000 0.962 368 T CA 1.077 63.124 62.100 -0.088 0.000 0.903 368 T CB 1.134 69.967 68.868 -0.059 0.000 1.177 368 T HN 0.911 nan 8.240 nan 0.000 0.511 369 G N 1.346 110.040 108.800 -0.178 0.000 2.176 369 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 369 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 369 G C -0.019 174.901 174.900 0.033 0.000 0.979 369 G CA 0.210 45.192 45.100 -0.197 0.000 0.641 369 G HN 0.714 nan 8.290 nan 0.000 0.530 370 Q N 0.191 120.002 119.800 0.018 0.000 2.500 370 Q HA 0.657 4.997 4.340 -0.000 0.000 0.215 370 Q C 0.186 176.248 176.000 0.104 0.000 1.062 370 Q CA 0.408 56.245 55.803 0.056 0.000 0.996 370 Q CB 0.886 29.626 28.738 0.003 0.000 1.239 370 Q HN 0.282 nan 8.270 nan 0.000 0.578 371 S N -0.694 115.083 115.700 0.128 0.000 2.634 371 S HA 0.256 4.726 4.470 -0.000 0.000 0.296 371 S C -1.425 173.364 174.600 0.314 0.000 1.104 371 S CA -0.812 57.546 58.200 0.263 0.000 0.920 371 S CB 0.769 64.162 63.200 0.322 0.000 1.111 371 S HN 0.632 nan 8.310 nan 0.000 0.493 372 W N 4.937 126.432 121.300 0.325 0.000 2.568 372 W HA -0.035 4.625 4.660 -0.000 0.000 0.343 372 W C -2.592 173.974 176.519 0.079 0.000 1.097 372 W CA -0.483 56.946 57.345 0.140 0.000 1.171 372 W CB 0.123 29.609 29.460 0.044 0.000 1.142 372 W HN 0.330 nan 8.180 nan 0.000 0.569 373 P HA 0.045 nan 4.420 nan 0.000 0.276 373 P C 0.211 177.321 177.300 -0.318 0.000 1.244 373 P CA 0.200 63.187 63.100 -0.188 0.000 0.801 373 P CB 0.949 32.599 31.700 -0.084 0.000 1.006 374 E N 0.953 121.062 120.200 -0.152 0.000 2.118 374 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 374 E C 1.875 178.380 176.600 -0.158 0.000 0.992 374 E CA 2.142 58.463 56.400 -0.131 0.000 0.804 374 E CB -0.511 29.157 29.700 -0.054 0.000 0.741 374 E HN 0.496 nan 8.360 nan 0.000 0.458 375 S N -0.199 115.435 115.700 -0.111 0.000 2.400 375 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 375 S C 1.975 176.440 174.600 -0.226 0.000 1.025 375 S CA 0.942 59.120 58.200 -0.036 0.000 0.993 375 S CB -0.326 62.995 63.200 0.201 0.000 0.808 375 S HN 0.219 nan 8.310 nan 0.000 0.478 376 L N 0.418 121.327 121.223 -0.524 0.000 2.162 376 L HA 0.158 4.498 4.340 -0.000 0.000 0.205 376 L C 2.422 178.906 176.870 -0.643 0.000 1.086 376 L CA 0.604 54.923 54.840 -0.869 0.000 0.778 376 L CB -0.487 40.669 42.059 -1.505 0.000 0.928 376 L HN 0.255 nan 8.230 nan 0.000 0.446 377 I N -0.279 119.957 120.570 -0.557 0.000 2.151 377 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 377 I C 2.810 178.872 176.117 -0.091 0.000 1.080 377 I CA 1.497 62.713 61.300 -0.140 0.000 1.339 377 I CB -0.328 37.635 38.000 -0.061 0.000 1.039 377 I HN 0.195 nan 8.210 nan 0.000 0.409 378 R N 0.662 121.086 120.500 -0.126 0.000 2.070 378 R HA -0.206 4.134 4.340 -0.000 0.000 0.233 378 R C 2.418 178.664 176.300 -0.090 0.000 1.137 378 R CA 1.715 57.769 56.100 -0.077 0.000 0.945 378 R CB -0.196 30.072 30.300 -0.054 0.000 0.845 378 R HN 0.274 nan 8.270 nan 0.000 0.430 379 K N -0.103 120.204 120.400 -0.155 0.000 2.002 379 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 379 K C 1.956 178.462 176.600 -0.156 0.000 1.048 379 K CA 2.055 58.232 56.287 -0.184 0.000 0.930 379 K CB -0.136 32.177 32.500 -0.311 0.000 0.714 379 K HN 0.283 nan 8.250 nan 0.000 0.438 380 T N -3.277 111.172 114.554 -0.175 0.000 3.014 380 T HA 0.117 4.467 4.350 -0.000 0.000 0.263 380 T C 1.401 175.880 174.700 -0.367 0.000 1.078 380 T CA 0.834 62.811 62.100 -0.205 0.000 1.135 380 T CB -0.150 68.617 68.868 -0.168 0.000 0.895 380 T HN 0.466 nan 8.240 nan 0.000 0.480 381 G N 0.810 109.519 108.800 -0.151 0.000 2.168 381 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.257 381 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.257 381 G C -0.350 174.596 174.900 0.076 0.000 0.997 381 G CA 0.316 45.383 45.100 -0.055 0.000 0.708 381 G HN 0.620 nan 8.290 nan 0.000 0.520 382 Y N 1.589 121.997 120.300 0.180 0.000 2.342 382 Y HA 0.553 5.103 4.550 -0.000 0.000 0.338 382 Y C 1.258 177.323 175.900 0.276 0.000 0.965 382 Y CA -1.099 57.104 58.100 0.171 0.000 1.159 382 Y CB 0.860 39.394 38.460 0.125 0.000 1.157 382 Y HN 0.293 nan 8.280 nan 0.000 0.486 383 T N -0.270 114.461 114.554 0.296 0.000 2.868 383 T HA 0.149 4.499 4.350 -0.000 0.000 0.292 383 T C 1.260 176.034 174.700 0.123 0.000 1.028 383 T CA -0.741 61.489 62.100 0.217 0.000 1.059 383 T CB 1.048 69.980 68.868 0.107 0.000 0.991 383 T HN 0.524 nan 8.240 nan 0.000 0.531 384 L N 0.745 122.040 121.223 0.120 0.000 2.013 384 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 384 L C 2.636 179.401 176.870 -0.176 0.000 1.073 384 L CA 2.081 56.854 54.840 -0.111 0.000 0.753 384 L CB -1.305 40.700 42.059 -0.090 0.000 0.890 384 L HN 0.956 nan 8.230 nan 0.000 0.432 385 E N -0.326 119.819 120.200 -0.091 0.000 2.065 385 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 385 E C 2.364 178.896 176.600 -0.113 0.000 1.016 385 E CA 1.963 58.308 56.400 -0.091 0.000 0.818 385 E CB -0.486 29.188 29.700 -0.044 0.000 0.749 385 E HN 0.695 nan 8.360 nan 0.000 0.453 386 S N -0.366 115.278 115.700 -0.092 0.000 2.419 386 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 386 S C 1.931 176.389 174.600 -0.237 0.000 1.019 386 S CA 1.231 59.359 58.200 -0.120 0.000 0.982 386 S CB -0.428 62.739 63.200 -0.055 0.000 0.789 386 S HN 0.350 nan 8.310 nan 0.000 0.490 387 L N 0.435 121.473 121.223 -0.308 0.000 2.509 387 L HA 0.193 4.533 4.340 -0.000 0.000 0.222 387 L C 2.683 179.351 176.870 -0.337 0.000 1.123 387 L CA 0.398 54.987 54.840 -0.419 0.000 0.856 387 L CB -0.334 41.375 42.059 -0.583 0.000 0.985 387 L HN 0.330 nan 8.230 nan 0.000 0.456 388 K N 1.167 121.417 120.400 -0.250 0.000 2.009 388 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 388 K C -0.455 176.053 176.600 -0.152 0.000 1.049 388 K CA 1.643 57.817 56.287 -0.189 0.000 0.929 388 K CB -0.763 31.654 32.500 -0.139 0.000 0.714 388 K HN 0.162 nan 8.250 nan 0.000 0.440 389 P HA -0.181 nan 4.420 nan 0.000 0.216 389 P C 1.630 178.834 177.300 -0.161 0.000 1.153 389 P CA 1.129 64.188 63.100 -0.069 0.000 0.858 389 P CB -0.105 31.607 31.700 0.020 0.000 0.789 390 C N -1.534 117.503 119.300 -0.438 0.000 2.457 390 C HA 0.017 4.477 4.460 -0.000 0.000 0.278 390 C C 2.441 177.245 174.990 -0.310 0.000 1.309 390 C CA 0.247 58.805 59.018 -0.766 0.000 1.735 390 C CB -2.000 25.071 27.740 -1.115 0.000 1.992 390 C HN 0.067 nan 8.230 nan 0.000 0.493 391 L N 0.597 121.681 121.223 -0.231 0.000 2.093 391 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 391 L C 2.347 179.222 176.870 0.009 0.000 1.085 391 L CA 1.898 56.678 54.840 -0.101 0.000 0.755 391 L CB -0.989 40.981 42.059 -0.147 0.000 0.904 391 L HN 0.213 nan 8.230 nan 0.000 0.435 392 M N -0.666 118.927 119.600 -0.011 0.000 2.065 392 M HA -0.214 4.266 4.480 -0.000 0.000 0.259 392 M C 1.968 178.320 176.300 0.087 0.000 1.069 392 M CA 1.547 56.879 55.300 0.053 0.000 1.110 392 M CB -1.175 31.434 32.600 0.015 0.000 1.328 392 M HN 0.189 nan 8.290 nan 0.000 0.405 393 D N -0.409 120.021 120.400 0.050 0.000 2.092 393 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 393 D C 2.058 178.472 176.300 0.191 0.000 0.994 393 D CA 1.104 55.147 54.000 0.071 0.000 0.828 393 D CB -0.400 40.399 40.800 -0.001 0.000 0.963 393 D HN 0.212 nan 8.370 nan 0.000 0.450 394 L N 0.157 121.513 121.223 0.222 0.000 2.141 394 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 394 L C 2.157 179.167 176.870 0.234 0.000 1.094 394 L CA 1.509 56.480 54.840 0.218 0.000 0.763 394 L CB -0.470 41.636 42.059 0.077 0.000 0.908 394 L HN 0.091 nan 8.230 nan 0.000 0.437 395 H N -1.105 118.046 119.070 0.134 0.000 2.321 395 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 395 H C 2.133 177.560 175.328 0.166 0.000 1.087 395 H CA 1.843 57.997 56.048 0.177 0.000 1.319 395 H CB 0.101 29.935 29.762 0.120 0.000 1.379 395 H HN 0.290 nan 8.280 nan 0.000 0.501 396 Q N -0.136 119.680 119.800 0.026 0.000 2.030 396 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 396 Q C 2.459 178.492 176.000 0.055 0.000 0.986 396 Q CA 2.043 57.829 55.803 -0.029 0.000 0.843 396 Q CB -0.997 27.748 28.738 0.011 0.000 0.904 396 Q HN 0.517 nan 8.270 nan 0.000 0.420 397 T N 1.050 115.689 114.554 0.142 0.000 2.665 397 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 397 T C 1.571 176.369 174.700 0.164 0.000 1.035 397 T CA 1.563 63.761 62.100 0.163 0.000 1.151 397 T CB -0.479 68.512 68.868 0.206 0.000 0.862 397 T HN 0.250 nan 8.240 nan 0.000 0.438 398 Y N 1.690 122.000 120.300 0.016 0.000 2.097 398 Y HA -0.080 4.470 4.550 -0.000 0.000 0.282 398 Y C 2.172 178.102 175.900 0.051 0.000 1.152 398 Y CA 0.748 58.874 58.100 0.044 0.000 1.136 398 Y CB -0.993 37.530 38.460 0.105 0.000 0.975 398 Y HN 0.175 nan 8.280 nan 0.000 0.498 399 L N -0.088 121.148 121.223 0.023 0.000 2.012 399 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 399 L C 2.215 179.082 176.870 -0.005 0.000 1.073 399 L CA 1.649 56.430 54.840 -0.099 0.000 0.748 399 L CB -0.473 41.460 42.059 -0.210 0.000 0.891 399 L HN 0.033 nan 8.230 nan 0.000 0.431 400 K N -0.009 120.417 120.400 0.045 0.000 2.487 400 K HA 0.101 4.420 4.320 -0.000 0.000 0.192 400 K C 1.918 178.602 176.600 0.140 0.000 1.027 400 K CA 0.767 57.102 56.287 0.080 0.000 1.054 400 K CB -0.131 32.421 32.500 0.087 0.000 0.824 400 K HN 0.223 nan 8.250 nan 0.000 0.510 401 A N 2.374 125.292 122.820 0.163 0.000 1.940 401 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 401 A C -0.617 177.082 177.584 0.192 0.000 1.176 401 A CA 1.228 53.380 52.037 0.192 0.000 0.631 401 A CB -1.167 17.989 19.000 0.260 0.000 0.814 401 A HN 0.187 nan 8.150 nan 0.000 0.446 402 P HA 0.011 nan 4.420 nan 0.000 0.231 402 P C 0.876 178.242 177.300 0.110 0.000 1.168 402 P CA 0.840 64.015 63.100 0.126 0.000 0.779 402 P CB 0.146 31.901 31.700 0.092 0.000 0.844 403 Q N -2.067 117.798 119.800 0.109 0.000 2.408 403 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 403 Q C 0.889 176.948 176.000 0.098 0.000 0.919 403 Q CA 0.269 56.122 55.803 0.082 0.000 0.932 403 Q CB -0.699 28.070 28.738 0.052 0.000 1.058 403 Q HN 0.390 nan 8.270 nan 0.000 0.517 404 H N -0.515 118.587 119.070 0.054 0.000 2.790 404 H HA 0.145 4.700 4.556 -0.000 0.000 0.358 404 H C 0.733 176.091 175.328 0.051 0.000 1.103 404 H CA 0.661 56.741 56.048 0.052 0.000 1.426 404 H CB 1.268 31.066 29.762 0.060 0.000 1.424 404 H HN 0.196 nan 8.280 nan 0.000 0.599 405 A N 4.317 127.129 122.820 -0.013 0.000 2.015 405 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 405 A C 0.878 178.590 177.584 0.214 0.000 1.163 405 A CA 0.793 52.874 52.037 0.074 0.000 0.646 405 A CB 0.065 19.052 19.000 -0.022 0.000 0.806 405 A HN 0.662 nan 8.150 nan 0.000 0.448 406 Q N -0.220 119.863 119.800 0.473 0.000 2.303 406 Q HA 0.447 4.787 4.340 -0.000 0.000 0.257 406 Q C 0.076 176.185 176.000 0.181 0.000 0.941 406 Q CA -0.032 55.938 55.803 0.279 0.000 0.931 406 Q CB 1.463 30.340 28.738 0.230 0.000 1.215 406 Q HN 0.291 nan 8.270 nan 0.000 0.437 407 Q N 0.492 120.372 119.800 0.135 0.000 2.164 407 Q HA 0.217 4.557 4.340 -0.000 0.000 0.226 407 Q C 0.575 176.643 176.000 0.114 0.000 0.813 407 Q CA 0.107 55.983 55.803 0.121 0.000 0.978 407 Q CB 1.018 29.827 28.738 0.118 0.000 1.149 407 Q HN 0.543 nan 8.270 nan 0.000 0.489 408 S N 0.803 116.565 115.700 0.103 0.000 2.383 408 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 408 S C 1.937 176.615 174.600 0.131 0.000 1.026 408 S CA 0.761 59.022 58.200 0.101 0.000 0.981 408 S CB 0.015 63.267 63.200 0.087 0.000 0.818 408 S HN 0.324 nan 8.310 nan 0.000 0.472 409 I N 1.311 121.969 120.570 0.147 0.000 2.179 409 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 409 I C 2.669 179.030 176.117 0.407 0.000 1.088 409 I CA 1.212 62.668 61.300 0.260 0.000 1.357 409 I CB -0.327 37.754 38.000 0.134 0.000 1.051 409 I HN 0.158 nan 8.210 nan 0.000 0.409 410 R N 0.495 121.204 120.500 0.349 0.000 2.105 410 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 410 R C 2.240 178.634 176.300 0.157 0.000 1.135 410 R CA 1.266 57.538 56.100 0.286 0.000 0.967 410 R CB -0.249 30.191 30.300 0.232 0.000 0.861 410 R HN 0.366 nan 8.270 nan 0.000 0.442 411 E N 0.665 120.947 120.200 0.137 0.000 2.072 411 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 411 E C 1.772 178.416 176.600 0.074 0.000 0.985 411 E CA 1.040 57.493 56.400 0.088 0.000 0.801 411 E CB -0.175 29.570 29.700 0.074 0.000 0.750 411 E HN 0.312 nan 8.360 nan 0.000 0.452 412 K N 0.023 120.476 120.400 0.088 0.000 2.063 412 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 412 K C 1.289 177.833 176.600 -0.094 0.000 1.048 412 K CA 1.195 57.482 56.287 -0.000 0.000 0.928 412 K CB -0.179 32.309 32.500 -0.020 0.000 0.713 412 K HN 0.107 nan 8.250 nan 0.000 0.442 413 Y N 0.587 120.861 120.300 -0.044 0.000 2.470 413 Y HA 0.149 4.699 4.550 -0.000 0.000 0.284 413 Y C 1.402 177.249 175.900 -0.088 0.000 1.188 413 Y CA 0.171 58.182 58.100 -0.149 0.000 1.269 413 Y CB 0.533 38.770 38.460 -0.372 0.000 1.094 413 Y HN 0.015 nan 8.280 nan 0.000 0.518 414 K N -0.196 120.235 120.400 0.051 0.000 2.314 414 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 414 K C 0.211 176.833 176.600 0.038 0.000 1.045 414 K CA 0.052 56.357 56.287 0.031 0.000 0.988 414 K CB 0.165 32.679 32.500 0.023 0.000 0.783 414 K HN 0.189 nan 8.250 nan 0.000 0.484 415 N N 0.578 119.308 118.700 0.051 0.000 2.415 415 N HA -0.072 4.668 4.740 -0.000 0.000 0.248 415 N C 0.957 176.444 175.510 -0.038 0.000 1.271 415 N CA 0.250 53.303 53.050 0.005 0.000 0.913 415 N CB 1.290 39.773 38.487 -0.007 0.000 1.129 415 N HN 0.037 nan 8.380 nan 0.000 0.444 416 S N 1.005 116.651 115.700 -0.090 0.000 2.442 416 S HA -0.217 4.253 4.470 -0.000 0.000 0.236 416 S C 1.462 175.888 174.600 -0.290 0.000 1.007 416 S CA 1.262 59.378 58.200 -0.139 0.000 0.965 416 S CB -0.195 62.938 63.200 -0.110 0.000 0.773 416 S HN 0.729 nan 8.310 nan 0.000 0.504 417 K N -0.194 119.995 120.400 -0.350 0.000 2.283 417 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 417 K C 0.634 176.802 176.600 -0.720 0.000 1.048 417 K CA 1.117 57.074 56.287 -0.550 0.000 0.948 417 K CB -0.445 31.701 32.500 -0.590 0.000 0.742 417 K HN 0.499 nan 8.250 nan 0.000 0.458 418 Y N 0.610 120.756 120.300 -0.256 0.000 2.607 418 Y HA 0.225 4.775 4.550 -0.000 0.000 0.266 418 Y C -0.522 175.399 175.900 0.034 0.000 1.178 418 Y CA -0.644 57.413 58.100 -0.071 0.000 1.226 418 Y CB -0.404 38.051 38.460 -0.009 0.000 1.144 418 Y HN 0.236 nan 8.280 nan 0.000 0.528 419 H N -1.873 117.254 119.070 0.096 0.000 3.010 419 H HA -0.188 4.368 4.556 -0.000 0.000 0.272 419 H C 1.706 177.069 175.328 0.058 0.000 1.151 419 H CA 0.669 56.753 56.048 0.061 0.000 1.159 419 H CB -1.609 28.187 29.762 0.057 0.000 1.295 419 H HN 0.497 nan 8.280 nan 0.000 0.344 420 G N -0.118 108.751 108.800 0.115 0.000 2.305 420 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 420 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 420 G C 1.160 176.088 174.900 0.047 0.000 1.036 420 G CA 1.100 46.242 45.100 0.069 0.000 0.887 420 G HN 1.189 nan 8.290 nan 0.000 0.505 421 V N -1.858 118.097 119.914 0.069 0.000 2.913 421 V HA -0.024 4.096 4.120 -0.000 0.000 0.260 421 V C 2.562 178.542 176.094 -0.190 0.000 1.098 421 V CA 2.383 64.684 62.300 0.001 0.000 1.121 421 V CB -0.347 31.516 31.823 0.067 0.000 0.714 421 V HN 1.191 nan 8.190 nan 0.000 0.487 422 S N 0.017 115.490 115.700 -0.378 0.000 2.561 422 S HA 0.156 4.626 4.470 -0.000 0.000 0.225 422 S C 1.614 176.122 174.600 -0.154 0.000 0.977 422 S CA 0.974 58.815 58.200 -0.599 0.000 0.926 422 S CB -0.509 62.226 63.200 -0.776 0.000 0.769 422 S HN 0.607 nan 8.310 nan 0.000 0.533 423 L N 0.417 121.598 121.223 -0.069 0.000 2.477 423 L HA 0.375 4.715 4.340 -0.000 0.000 0.220 423 L C 0.720 177.600 176.870 0.017 0.000 1.106 423 L CA -0.029 54.807 54.840 -0.007 0.000 0.851 423 L CB -0.211 41.849 42.059 0.001 0.000 0.994 423 L HN 0.247 nan 8.230 nan 0.000 0.462 424 L N 0.917 122.159 121.223 0.032 0.000 2.461 424 L HA 0.027 4.367 4.340 -0.000 0.000 0.272 424 L C 0.327 177.228 176.870 0.051 0.000 1.197 424 L CA -0.100 54.772 54.840 0.054 0.000 0.836 424 L CB 0.157 42.270 42.059 0.090 0.000 1.105 424 L HN 0.213 nan 8.230 nan 0.000 0.477 425 N N 3.669 122.375 118.700 0.010 0.000 2.470 425 N HA 0.194 4.934 4.740 -0.000 0.000 0.268 425 N C -2.213 173.231 175.510 -0.110 0.000 1.136 425 N CA -0.999 52.023 53.050 -0.047 0.000 0.961 425 N CB 0.539 39.004 38.487 -0.037 0.000 1.067 425 N HN 0.354 nan 8.380 nan 0.000 0.468 426 P HA 0.131 nan 4.420 nan 0.000 0.269 426 P C -2.491 174.723 177.300 -0.144 0.000 1.215 426 P CA -0.822 61.939 63.100 -0.564 0.000 0.780 426 P CB -0.338 30.738 31.700 -1.040 0.000 0.898 427 P HA 0.147 nan 4.420 nan 0.000 0.275 427 P C 0.525 177.935 177.300 0.184 0.000 1.227 427 P CA 0.033 63.177 63.100 0.074 0.000 0.781 427 P CB 1.090 32.859 31.700 0.115 0.000 0.906 428 E N 0.171 120.451 120.200 0.133 0.000 2.158 428 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 428 E C 0.718 177.467 176.600 0.249 0.000 0.982 428 E CA 1.008 57.503 56.400 0.158 0.000 0.823 428 E CB 0.127 29.873 29.700 0.077 0.000 0.766 428 E HN 0.444 nan 8.360 nan 0.000 0.468 429 T N -0.942 113.715 114.554 0.171 0.000 2.906 429 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 429 T C 0.306 175.017 174.700 0.019 0.000 1.075 429 T CA -0.682 61.487 62.100 0.116 0.000 1.005 429 T CB 1.454 70.377 68.868 0.092 0.000 1.136 429 T HN -0.049 nan 8.240 nan 0.000 0.498 430 L N 1.920 123.068 121.223 -0.125 0.000 2.515 430 L HA 0.343 4.683 4.340 -0.000 0.000 0.223 430 L C 0.320 177.035 176.870 -0.259 0.000 1.079 430 L CA 0.064 54.748 54.840 -0.259 0.000 0.857 430 L CB -0.245 41.623 42.059 -0.317 0.000 1.050 430 L HN 0.821 nan 8.230 nan 0.000 0.476 431 N N 0.645 119.281 118.700 -0.107 0.000 2.753 431 N HA -0.136 4.603 4.740 -0.000 0.000 0.252 431 N C -1.013 174.440 175.510 -0.095 0.000 1.071 431 N CA 0.404 53.411 53.050 -0.073 0.000 0.690 431 N CB -1.361 37.103 38.487 -0.037 0.000 0.906 431 N HN 0.188 nan 8.380 nan 0.000 0.552 432 L N 0.000 121.172 121.223 -0.085 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 432 L CB 0.000 41.987 42.059 -0.119 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502