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 3p8h_1_B DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYXXXXFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPLG 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.472 176.519 -0.078 0.000 1.175 206 W CA 0.000 57.297 57.345 -0.079 0.000 1.226 206 W CB 0.000 29.376 29.460 -0.139 0.000 1.126 207 S N 2.009 117.286 115.700 -0.705 0.000 2.607 207 S HA 0.463 4.934 4.470 0.001 0.000 0.273 207 S C -0.291 173.663 174.600 -1.076 0.000 1.148 207 S CA -0.863 57.001 58.200 -0.560 0.000 0.833 207 S CB 1.501 64.585 63.200 -0.194 0.000 1.130 207 S HN 0.679 nan 8.310 nan 0.000 0.470 208 W N 0.919 121.956 121.300 -0.439 0.000 2.407 208 W HA 0.077 4.738 4.660 0.002 0.000 0.305 208 W C 2.566 178.996 176.519 -0.149 0.000 1.196 208 W CA 1.321 58.533 57.345 -0.222 0.000 1.311 208 W CB -0.090 29.398 29.460 0.047 0.000 1.135 208 W HN 0.953 nan 8.180 nan 0.000 0.514 209 E N 0.521 120.796 120.200 0.125 0.000 2.065 209 E HA -0.315 4.036 4.350 0.001 0.000 0.201 209 E C 2.244 178.832 176.600 -0.020 0.000 1.016 209 E CA 2.396 58.829 56.400 0.054 0.000 0.818 209 E CB -0.342 29.375 29.700 0.028 0.000 0.749 209 E HN 0.279 nan 8.360 nan 0.000 0.453 210 S N -0.549 115.080 115.700 -0.119 0.000 2.357 210 S HA -0.194 4.277 4.470 0.001 0.000 0.221 210 S C 2.108 176.630 174.600 -0.130 0.000 1.031 210 S CA 1.084 59.201 58.200 -0.139 0.000 0.982 210 S CB -0.830 62.258 63.200 -0.186 0.000 0.853 210 S HN 0.496 nan 8.310 nan 0.000 0.458 211 Y N 2.205 122.274 120.300 -0.385 0.000 2.274 211 Y HA 0.095 4.645 4.550 0.001 0.000 0.290 211 Y C 1.980 177.860 175.900 -0.035 0.000 1.145 211 Y CA 1.112 59.057 58.100 -0.259 0.000 1.203 211 Y CB -0.376 37.821 38.460 -0.439 0.000 0.984 211 Y HN 0.235 nan 8.280 nan 0.000 0.533 212 L N -0.288 120.941 121.223 0.010 0.000 2.056 212 L HA -0.209 4.132 4.340 0.001 0.000 0.207 212 L C 2.342 179.173 176.870 -0.065 0.000 1.078 212 L CA 1.761 56.609 54.840 0.013 0.000 0.749 212 L CB -0.490 41.652 42.059 0.138 0.000 0.901 212 L HN 0.233 nan 8.230 nan 0.000 0.433 213 E N 0.295 120.464 120.200 -0.052 0.000 2.023 213 E HA -0.272 4.079 4.350 0.001 0.000 0.196 213 E C 1.935 178.488 176.600 -0.079 0.000 1.003 213 E CA 1.707 58.076 56.400 -0.052 0.000 0.809 213 E CB -0.082 29.596 29.700 -0.037 0.000 0.755 213 E HN 0.589 nan 8.360 nan 0.000 0.449 214 E N 0.389 120.527 120.200 -0.103 0.000 2.333 214 E HA -0.205 4.145 4.350 0.001 0.000 0.198 214 E C 1.461 177.977 176.600 -0.139 0.000 1.007 214 E CA 0.825 57.165 56.400 -0.099 0.000 0.845 214 E CB 0.006 29.664 29.700 -0.070 0.000 0.766 214 E HN 0.195 nan 8.360 nan 0.000 0.507 215 Q N -0.076 119.590 119.800 -0.223 0.000 2.247 215 Q HA 0.062 4.402 4.340 0.001 0.000 0.211 215 Q C 0.265 176.199 176.000 -0.110 0.000 0.861 215 Q CA 0.800 56.475 55.803 -0.214 0.000 0.949 215 Q CB 0.985 29.473 28.738 -0.417 0.000 1.115 215 Q HN 0.414 nan 8.270 nan 0.000 0.507 216 K N 0.594 120.945 120.400 -0.083 0.000 3.730 216 K HA -0.037 4.284 4.320 0.001 0.000 0.276 216 K C -0.144 176.444 176.600 -0.021 0.000 0.904 216 K CA 1.010 57.273 56.287 -0.039 0.000 0.741 216 K CB -2.536 29.949 32.500 -0.026 0.000 1.542 216 K HN 0.503 nan 8.250 nan 0.000 0.446 217 A N -0.056 122.756 122.820 -0.015 0.000 2.527 217 A HA 0.948 5.269 4.320 0.001 0.000 0.293 217 A C 0.052 177.669 177.584 0.056 0.000 1.117 217 A CA -0.455 51.597 52.037 0.026 0.000 0.723 217 A CB 1.146 20.169 19.000 0.038 0.000 1.313 217 A HN 1.529 nan 8.150 nan 0.000 0.411 218 I N -0.903 119.709 120.570 0.070 0.000 2.607 218 I HA 0.735 4.905 4.170 0.001 0.000 0.305 218 I C 0.382 176.553 176.117 0.090 0.000 0.995 218 I CA -0.591 60.749 61.300 0.067 0.000 1.148 218 I CB 1.953 39.978 38.000 0.042 0.000 1.323 218 I HN 0.650 nan 8.210 nan 0.000 0.461 219 T N 1.279 115.862 114.554 0.048 0.000 2.922 219 T HA 0.680 5.030 4.350 0.001 0.000 0.285 219 T C 0.281 175.003 174.700 0.036 0.000 1.005 219 T CA -0.730 61.373 62.100 0.004 0.000 1.061 219 T CB 1.433 70.203 68.868 -0.163 0.000 1.007 219 T HN 0.909 nan 8.240 nan 0.000 0.502 220 A N 3.396 126.275 122.820 0.098 0.000 2.548 220 A HA 0.453 4.774 4.320 0.001 0.000 0.247 220 A C -2.204 175.444 177.584 0.107 0.000 1.067 220 A CA -1.035 51.070 52.037 0.113 0.000 0.757 220 A CB -0.987 18.197 19.000 0.307 0.000 0.996 220 A HN 0.709 nan 8.150 nan 0.000 0.504 221 P HA 0.151 nan 4.420 nan 0.000 0.271 221 P C 1.087 178.466 177.300 0.131 0.000 1.216 221 P CA -0.383 62.736 63.100 0.032 0.000 0.771 221 P CB 0.767 32.450 31.700 -0.027 0.000 0.864 222 V N 2.160 122.162 119.914 0.147 0.000 2.527 222 V HA -0.281 3.840 4.120 0.001 0.000 0.255 222 V C 1.982 178.203 176.094 0.211 0.000 1.081 222 V CA 2.640 65.059 62.300 0.199 0.000 1.092 222 V CB -1.488 30.393 31.823 0.098 0.000 0.673 222 V HN 0.721 nan 8.190 nan 0.000 0.470 223 S N -1.068 114.694 115.700 0.104 0.000 2.562 223 S HA 0.074 4.545 4.470 0.001 0.000 0.221 223 S C 1.520 176.115 174.600 -0.009 0.000 0.975 223 S CA 0.309 58.544 58.200 0.058 0.000 0.918 223 S CB -0.101 63.112 63.200 0.021 0.000 0.772 223 S HN 0.389 nan 8.310 nan 0.000 0.531 224 L N 0.342 121.497 121.223 -0.113 0.000 2.492 224 L HA 0.472 4.813 4.340 0.001 0.000 0.223 224 L C 0.037 176.684 176.870 -0.371 0.000 1.132 224 L CA 0.535 55.112 54.840 -0.439 0.000 0.850 224 L CB -0.675 40.774 42.059 -1.016 0.000 0.966 224 L HN 0.275 nan 8.230 nan 0.000 0.454 225 F N -0.818 119.143 119.950 0.019 0.000 2.403 225 F HA 0.344 4.872 4.527 0.001 0.000 0.326 225 F C 0.988 176.851 175.800 0.105 0.000 1.081 225 F CA -0.965 57.122 58.000 0.145 0.000 1.041 225 F CB 0.446 39.534 39.000 0.147 0.000 1.234 225 F HN -0.148 nan 8.300 nan 0.000 0.503 226 Q N 1.153 121.143 119.800 0.315 0.000 2.432 226 Q HA -0.015 4.326 4.340 0.001 0.000 0.264 226 Q C 0.422 176.548 176.000 0.209 0.000 1.035 226 Q CA -0.004 55.926 55.803 0.212 0.000 0.908 226 Q CB 0.534 29.377 28.738 0.175 0.000 1.280 226 Q HN 0.623 nan 8.270 nan 0.000 0.455 227 D N 0.923 121.418 120.400 0.158 0.000 2.106 227 D HA -0.191 4.450 4.640 0.001 0.000 0.191 227 D C 1.890 178.278 176.300 0.146 0.000 0.997 227 D CA 2.230 56.314 54.000 0.140 0.000 0.834 227 D CB -0.225 40.644 40.800 0.115 0.000 0.956 227 D HN 0.655 nan 8.370 nan 0.000 0.448 228 S N 0.099 115.887 115.700 0.147 0.000 2.399 228 S HA -0.225 4.245 4.470 0.001 0.000 0.231 228 S C 1.884 176.613 174.600 0.216 0.000 1.022 228 S CA 0.963 59.263 58.200 0.168 0.000 0.983 228 S CB -0.502 62.782 63.200 0.140 0.000 0.803 228 S HN 0.309 nan 8.310 nan 0.000 0.480 229 Q N 0.836 120.748 119.800 0.187 0.000 2.224 229 Q HA 0.149 4.490 4.340 0.001 0.000 0.203 229 Q C 2.402 178.486 176.000 0.140 0.000 0.970 229 Q CA 1.323 57.217 55.803 0.152 0.000 0.865 229 Q CB -0.341 28.483 28.738 0.144 0.000 0.922 229 Q HN 0.807 nan 8.270 nan 0.000 0.445 230 A N 0.232 123.143 122.820 0.152 0.000 1.956 230 A HA 0.069 4.390 4.320 0.001 0.000 0.212 230 A C 1.018 178.717 177.584 0.191 0.000 1.188 230 A CA -0.195 51.925 52.037 0.138 0.000 0.675 230 A CB -0.023 19.044 19.000 0.112 0.000 0.845 230 A HN 0.206 nan 8.150 nan 0.000 0.455 231 V N 2.778 122.762 119.914 0.117 0.000 2.506 231 V HA 0.125 4.246 4.120 0.001 0.000 0.296 231 V C 1.373 177.330 176.094 -0.228 0.000 1.004 231 V CA 1.600 63.858 62.300 -0.069 0.000 1.150 231 V CB 0.481 32.204 31.823 -0.166 0.000 0.911 231 V HN 0.655 nan 8.190 nan 0.000 0.476 232 T N 2.607 116.996 114.554 -0.275 0.000 2.985 232 T HA 0.077 4.428 4.350 0.001 0.000 0.254 232 T C 1.378 175.848 174.700 -0.382 0.000 1.021 232 T CA 0.698 62.541 62.100 -0.428 0.000 0.957 232 T CB -0.311 68.371 68.868 -0.309 0.000 1.047 232 T HN 0.913 nan 8.240 nan 0.000 0.511 233 H N 0.537 119.467 119.070 -0.234 0.000 2.548 233 H HA 0.212 4.768 4.556 0.001 0.000 0.268 233 H C -0.340 174.885 175.328 -0.171 0.000 0.975 233 H CA -0.173 55.773 56.048 -0.169 0.000 1.195 233 H CB -0.282 29.423 29.762 -0.096 0.000 1.397 233 H HN 0.189 nan 8.280 nan 0.000 0.572 234 N N 2.434 120.889 118.700 -0.409 0.000 2.470 234 N HA 0.078 4.819 4.740 0.001 0.000 0.268 234 N C -0.426 174.994 175.510 -0.149 0.000 1.136 234 N CA -0.077 52.842 53.050 -0.218 0.000 0.961 234 N CB 1.477 39.846 38.487 -0.196 0.000 1.067 234 N HN 0.203 nan 8.380 nan 0.000 0.468 235 K N 1.214 121.616 120.400 0.002 0.000 2.298 235 K HA 0.115 4.436 4.320 0.001 0.000 0.280 235 K C 0.196 176.894 176.600 0.163 0.000 1.032 235 K CA -0.404 55.913 56.287 0.050 0.000 0.958 235 K CB 0.330 32.846 32.500 0.027 0.000 0.978 235 K HN 0.343 nan 8.250 nan 0.000 0.472 236 N N 1.739 120.566 118.700 0.211 0.000 2.416 236 N HA 0.050 4.791 4.740 0.001 0.000 0.265 236 N C 0.388 175.943 175.510 0.075 0.000 1.195 236 N CA 0.139 53.308 53.050 0.200 0.000 0.943 236 N CB 1.001 39.607 38.487 0.197 0.000 1.115 236 N HN 0.714 nan 8.380 nan 0.000 0.481 237 G N 2.739 111.513 108.800 -0.042 0.000 3.088 237 G HA2 0.055 4.016 3.960 0.001 0.000 0.217 237 G HA3 0.055 4.016 3.960 0.001 0.000 0.217 237 G C 0.089 174.835 174.900 -0.256 0.000 1.159 237 G CA -0.259 44.744 45.100 -0.161 0.000 0.760 237 G HN 0.468 nan 8.290 nan 0.000 0.550 238 F N 1.828 121.707 119.950 -0.119 0.000 2.456 238 F HA 0.408 4.936 4.527 0.001 0.000 0.358 238 F C 0.705 176.454 175.800 -0.085 0.000 1.095 238 F CA -0.135 57.784 58.000 -0.135 0.000 1.216 238 F CB 1.160 40.051 39.000 -0.182 0.000 1.125 238 F HN -0.239 nan 8.300 nan 0.000 0.549 239 K N 3.867 124.324 120.400 0.095 0.000 2.340 239 K HA 0.480 4.801 4.320 0.001 0.000 0.244 239 K C -0.667 175.956 176.600 0.039 0.000 0.973 239 K CA -0.978 55.337 56.287 0.046 0.000 0.828 239 K CB 2.090 34.599 32.500 0.015 0.000 1.226 239 K HN 0.503 nan 8.250 nan 0.000 0.437 240 L N 1.076 122.306 121.223 0.011 0.000 2.578 240 L HA -0.023 4.318 4.340 0.001 0.000 0.279 240 L C 1.469 178.343 176.870 0.007 0.000 1.227 240 L CA 1.254 56.089 54.840 -0.008 0.000 0.900 240 L CB -0.383 41.664 42.059 -0.020 0.000 1.144 240 L HN 1.101 nan 8.230 nan 0.000 0.496 241 G N 2.388 111.193 108.800 0.009 0.000 2.284 241 G HA2 -0.283 3.678 3.960 0.001 0.000 0.230 241 G HA3 -0.283 3.678 3.960 0.001 0.000 0.230 241 G C 0.386 175.327 174.900 0.069 0.000 1.021 241 G CA -0.213 44.905 45.100 0.030 0.000 0.619 241 G HN 0.475 nan 8.290 nan 0.000 0.510 242 M N 1.393 121.039 119.600 0.077 0.000 2.251 242 M HA 0.239 4.720 4.480 0.001 0.000 0.343 242 M C 0.605 177.003 176.300 0.164 0.000 1.245 242 M CA 0.965 56.335 55.300 0.116 0.000 1.061 242 M CB 0.400 33.079 32.600 0.132 0.000 1.723 242 M HN 0.151 nan 8.290 nan 0.000 0.449 243 K N 4.179 124.702 120.400 0.206 0.000 2.156 243 K HA 0.841 5.162 4.320 0.001 0.000 0.254 243 K C -0.847 175.913 176.600 0.266 0.000 0.950 243 K CA -0.699 55.772 56.287 0.306 0.000 0.849 243 K CB 1.749 34.553 32.500 0.505 0.000 1.100 243 K HN 0.603 nan 8.250 nan 0.000 0.434 244 L N -2.124 119.297 121.223 0.329 0.000 2.816 244 L HA 0.567 4.908 4.340 0.001 0.000 0.262 244 L C -1.334 175.733 176.870 0.327 0.000 1.106 244 L CA -1.207 53.785 54.840 0.253 0.000 0.973 244 L CB 1.526 43.806 42.059 0.369 0.000 1.570 244 L HN 0.430 nan 8.230 nan 0.000 0.379 245 E N -0.874 119.458 120.200 0.219 0.000 2.238 245 E HA 0.787 5.138 4.350 0.001 0.000 0.267 245 E C -0.828 175.873 176.600 0.169 0.000 0.887 245 E CA -0.750 55.822 56.400 0.287 0.000 0.769 245 E CB 2.325 32.265 29.700 0.400 0.000 1.187 245 E HN 0.975 nan 8.360 nan 0.000 0.416 246 G N 1.278 110.233 108.800 0.259 0.000 2.601 246 G HA2 0.393 4.354 3.960 0.001 0.000 0.291 246 G HA3 0.393 4.354 3.960 0.001 0.000 0.291 246 G C -0.943 174.108 174.900 0.252 0.000 1.456 246 G CA -0.965 44.242 45.100 0.178 0.000 0.804 246 G HN 0.606 nan 8.290 nan 0.000 0.499 247 I N -0.854 119.758 120.570 0.070 0.000 2.696 247 I HA 0.483 4.654 4.170 0.001 0.000 0.284 247 I C -0.494 175.624 176.117 0.002 0.000 1.129 247 I CA -0.438 60.829 61.300 -0.054 0.000 1.410 247 I CB 1.341 39.251 38.000 -0.151 0.000 1.399 247 I HN 0.291 nan 8.210 nan 0.000 0.579 248 D N 7.285 127.750 120.400 0.108 0.000 2.339 248 D HA 0.240 4.880 4.640 0.001 0.000 0.256 248 D C -1.750 174.458 176.300 -0.153 0.000 1.214 248 D CA -2.400 51.624 54.000 0.039 0.000 0.877 248 D CB 1.487 42.349 40.800 0.104 0.000 1.111 248 D HN 0.345 nan 8.370 nan 0.000 0.478 249 P HA -0.147 nan 4.420 nan 0.000 0.219 249 P C 1.028 178.205 177.300 -0.205 0.000 1.146 249 P CA 0.952 63.867 63.100 -0.308 0.000 0.808 249 P CB 0.357 31.792 31.700 -0.441 0.000 0.779 250 Q N -1.606 118.054 119.800 -0.234 0.000 2.172 250 Q HA -0.061 4.279 4.340 0.001 0.000 0.200 250 Q C 0.386 176.079 176.000 -0.511 0.000 0.964 250 Q CA 1.223 56.828 55.803 -0.330 0.000 0.855 250 Q CB -0.188 28.352 28.738 -0.329 0.000 0.918 250 Q HN 0.398 nan 8.270 nan 0.000 0.444 251 H N -1.286 117.727 119.070 -0.096 0.000 2.569 251 H HA 0.229 4.785 4.556 0.001 0.000 0.247 251 H C -2.076 173.254 175.328 0.004 0.000 1.346 251 H CA -1.820 54.206 56.048 -0.037 0.000 1.502 251 H CB 1.409 31.157 29.762 -0.023 0.000 1.512 251 H HN 0.075 nan 8.280 nan 0.000 0.502 252 P HA -0.102 nan 4.420 nan 0.000 0.236 252 P C 1.276 178.692 177.300 0.194 0.000 1.172 252 P CA 0.929 64.135 63.100 0.176 0.000 0.759 252 P CB 0.298 32.121 31.700 0.205 0.000 0.843 253 S N -3.769 111.976 115.700 0.074 0.000 2.539 253 S HA 0.297 4.768 4.470 0.001 0.000 0.221 253 S C 0.540 175.117 174.600 -0.038 0.000 0.987 253 S CA -0.279 57.931 58.200 0.018 0.000 0.929 253 S CB -0.361 62.828 63.200 -0.018 0.000 0.832 253 S HN -0.042 nan 8.310 nan 0.000 0.492 254 M N 1.469 121.013 119.600 -0.093 0.000 2.578 254 M HA 0.543 5.024 4.480 0.001 0.000 0.321 254 M C -1.675 174.503 176.300 -0.204 0.000 1.182 254 M CA -0.684 54.574 55.300 -0.071 0.000 0.965 254 M CB 1.984 34.625 32.600 0.069 0.000 1.694 254 M HN 0.185 nan 8.290 nan 0.000 0.461 255 Y N 1.062 121.386 120.300 0.039 0.000 2.425 255 Y HA 0.628 5.179 4.550 0.001 0.000 0.344 255 Y C -1.054 174.761 175.900 -0.142 0.000 0.969 255 Y CA -0.557 57.611 58.100 0.113 0.000 1.052 255 Y CB 1.456 40.018 38.460 0.170 0.000 1.215 255 Y HN 0.465 nan 8.280 nan 0.000 0.451 256 F N 2.391 122.468 119.950 0.212 0.000 2.593 256 F HA 0.523 5.051 4.527 0.001 0.000 0.320 256 F C -0.444 175.408 175.800 0.086 0.000 1.060 256 F CA -1.278 56.797 58.000 0.127 0.000 0.940 256 F CB 1.282 40.476 39.000 0.323 0.000 1.268 256 F HN 0.153 nan 8.300 nan 0.000 0.475 257 I N 3.762 124.429 120.570 0.162 0.000 2.517 257 I HA 0.149 4.320 4.170 0.001 0.000 0.285 257 I C -0.131 176.115 176.117 0.214 0.000 1.106 257 I CA 0.224 61.615 61.300 0.152 0.000 1.402 257 I CB -0.345 37.589 38.000 -0.111 0.000 1.399 257 I HN 0.360 nan 8.210 nan 0.000 0.535 258 L N 6.031 127.378 121.223 0.207 0.000 2.319 258 L HA 0.630 4.971 4.340 0.001 0.000 0.267 258 L C 0.018 176.958 176.870 0.117 0.000 1.011 258 L CA -0.522 54.348 54.840 0.049 0.000 0.818 258 L CB 2.301 44.309 42.059 -0.086 0.000 1.316 258 L HN 0.506 nan 8.230 nan 0.000 0.432 259 T N 0.311 114.893 114.554 0.046 0.000 2.916 259 T HA 0.302 4.653 4.350 0.001 0.000 0.298 259 T C -0.461 174.215 174.700 -0.039 0.000 1.031 259 T CA -0.489 61.663 62.100 0.086 0.000 0.993 259 T CB 2.161 71.131 68.868 0.171 0.000 1.045 259 T HN 0.168 nan 8.240 nan 0.000 0.454 260 V N 3.173 123.059 119.914 -0.045 0.000 2.434 260 V HA 0.224 4.345 4.120 0.001 0.000 0.281 260 V C 1.286 177.305 176.094 -0.125 0.000 1.005 260 V CA 0.471 62.695 62.300 -0.126 0.000 1.089 260 V CB -0.030 31.763 31.823 -0.049 0.000 0.978 260 V HN 1.163 nan 8.190 nan 0.000 0.474 261 A N 4.419 127.114 122.820 -0.209 0.000 2.014 261 A HA 0.268 4.589 4.320 0.001 0.000 0.210 261 A C 0.847 178.307 177.584 -0.207 0.000 1.188 261 A CA 0.402 52.318 52.037 -0.202 0.000 0.731 261 A CB 0.264 19.126 19.000 -0.229 0.000 0.858 261 A HN 0.748 nan 8.150 nan 0.000 0.464 262 E N -1.278 118.752 120.200 -0.284 0.000 2.392 262 E HA 0.543 4.894 4.350 0.001 0.000 0.279 262 E C -2.102 174.380 176.600 -0.197 0.000 0.964 262 E CA -0.524 55.745 56.400 -0.218 0.000 0.777 262 E CB 2.344 31.900 29.700 -0.240 0.000 1.249 262 E HN -0.023 nan 8.360 nan 0.000 0.449 263 V N 2.104 121.995 119.914 -0.039 0.000 2.656 263 V HA 0.513 4.634 4.120 0.001 0.000 0.307 263 V C -0.937 175.245 176.094 0.147 0.000 1.051 263 V CA -0.738 61.592 62.300 0.049 0.000 0.893 263 V CB 1.584 33.430 31.823 0.038 0.000 0.999 263 V HN 0.809 nan 8.190 nan 0.000 0.426 264 C N 4.743 124.193 119.300 0.250 0.000 2.522 264 C HA 0.730 5.191 4.460 0.001 0.000 0.344 264 C C 1.038 176.137 174.990 0.183 0.000 1.104 264 C CA 0.521 59.629 59.018 0.151 0.000 1.317 264 C CB -0.211 27.572 27.740 0.072 0.000 1.896 264 C HN 1.610 nan 8.230 nan 0.000 0.443 265 G N 4.743 113.599 108.800 0.093 0.000 2.596 265 G HA2 -0.368 3.593 3.960 0.001 0.000 0.304 265 G HA3 -0.368 3.593 3.960 0.001 0.000 0.304 265 G C 0.316 175.297 174.900 0.134 0.000 1.189 265 G CA 1.308 46.457 45.100 0.081 0.000 0.986 265 G HN 1.285 nan 8.290 nan 0.000 0.548 266 Y N 3.708 123.960 120.300 -0.080 0.000 2.458 266 Y HA 0.475 5.026 4.550 0.001 0.000 0.256 266 Y C 1.741 177.705 175.900 0.106 0.000 1.159 266 Y CA 0.268 58.339 58.100 -0.048 0.000 1.261 266 Y CB 0.126 38.457 38.460 -0.215 0.000 1.119 266 Y HN 0.434 nan 8.280 nan 0.000 0.524 267 R N 0.666 121.292 120.500 0.210 0.000 2.691 267 R HA 0.728 5.069 4.340 0.001 0.000 0.259 267 R C -1.287 175.159 176.300 0.244 0.000 1.048 267 R CA -0.955 55.292 56.100 0.246 0.000 1.086 267 R CB 1.593 32.141 30.300 0.413 0.000 1.166 267 R HN 0.166 nan 8.270 nan 0.000 0.526 268 L N -2.312 119.014 121.223 0.172 0.000 2.506 268 L HA 0.642 4.983 4.340 0.001 0.000 0.257 268 L C -0.959 175.608 176.870 -0.506 0.000 0.964 268 L CA -1.193 53.565 54.840 -0.136 0.000 0.836 268 L CB 2.205 44.067 42.059 -0.327 0.000 1.384 268 L HN 0.502 nan 8.230 nan 0.000 0.410 269 R N 2.345 122.237 120.500 -1.014 0.000 2.294 269 R HA 0.786 5.126 4.340 0.001 0.000 0.319 269 R C -1.651 174.150 176.300 -0.832 0.000 0.984 269 R CA -0.500 54.793 56.100 -1.346 0.000 0.861 269 R CB 1.224 30.447 30.300 -1.795 0.000 1.104 269 R HN 0.828 nan 8.270 nan 0.000 0.451 270 L N 3.528 124.202 121.223 -0.916 0.000 2.334 270 L HA 0.428 4.768 4.340 0.001 0.000 0.276 270 L C -0.573 175.920 176.870 -0.628 0.000 1.014 270 L CA -1.064 53.281 54.840 -0.824 0.000 0.815 270 L CB 1.745 43.078 42.059 -1.209 0.000 1.268 270 L HN 0.710 nan 8.230 nan 0.000 0.428 271 H N 1.861 120.664 119.070 -0.445 0.000 2.529 271 H HA 0.435 4.992 4.556 0.001 0.000 0.348 271 H C -1.168 174.080 175.328 -0.134 0.000 1.079 271 H CA -0.589 55.335 56.048 -0.208 0.000 1.198 271 H CB 1.098 30.804 29.762 -0.093 0.000 1.521 271 H HN 0.250 nan 8.280 nan 0.000 0.514 272 F N 3.147 122.835 119.950 -0.436 0.000 2.506 272 F HA 0.095 4.623 4.527 0.001 0.000 0.371 272 F C 0.485 176.112 175.800 -0.290 0.000 1.078 272 F CA -0.057 57.800 58.000 -0.238 0.000 1.195 272 F CB 0.252 39.134 39.000 -0.197 0.000 1.099 272 F HN 0.587 nan 8.300 nan 0.000 0.548 273 D N 2.150 122.662 120.400 0.187 0.000 2.417 273 D HA 0.354 4.995 4.640 0.001 0.000 0.250 273 D C 1.097 177.501 176.300 0.174 0.000 1.166 273 D CA 1.331 55.467 54.000 0.227 0.000 0.881 273 D CB 1.038 42.001 40.800 0.273 0.000 1.164 273 D HN 0.771 nan 8.370 nan 0.000 0.467 274 G N 1.234 110.116 108.800 0.137 0.000 2.241 274 G HA2 -0.284 3.676 3.960 0.001 0.000 0.244 274 G HA3 -0.284 3.676 3.960 0.001 0.000 0.244 274 G C 0.099 174.886 174.900 -0.189 0.000 0.998 274 G CA 0.047 45.114 45.100 -0.056 0.000 0.621 274 G HN 0.460 nan 8.290 nan 0.000 0.519 275 Y N 0.791 121.151 120.300 0.100 0.000 2.593 275 Y HA 0.732 5.283 4.550 0.001 0.000 0.330 275 Y C 1.143 177.139 175.900 0.160 0.000 1.223 275 Y CA -0.154 58.005 58.100 0.098 0.000 1.350 275 Y CB 0.713 39.198 38.460 0.041 0.000 1.499 275 Y HN 0.193 nan 8.280 nan 0.000 0.554 276 S N 0.935 116.853 115.700 0.363 0.000 2.580 276 S HA 0.012 4.483 4.470 0.001 0.000 0.274 276 S C 1.057 175.801 174.600 0.240 0.000 1.329 276 S CA -0.623 57.708 58.200 0.218 0.000 1.036 276 S CB 0.488 63.717 63.200 0.048 0.000 0.919 276 S HN 0.752 nan 8.310 nan 0.000 0.515 277 E N 2.538 122.882 120.200 0.239 0.000 2.463 277 E HA -0.146 4.205 4.350 0.001 0.000 0.201 277 E C 1.886 178.546 176.600 0.100 0.000 1.045 277 E CA 1.264 57.801 56.400 0.227 0.000 0.872 277 E CB -1.259 28.497 29.700 0.094 0.000 0.797 277 E HN 0.764 nan 8.360 nan 0.000 0.538 278 C N 0.069 119.349 119.300 -0.032 0.000 2.456 278 C HA 0.114 4.575 4.460 0.001 0.000 0.279 278 C C 2.018 176.933 174.990 -0.125 0.000 1.427 278 C CA 0.089 59.032 59.018 -0.125 0.000 1.778 278 C CB -1.245 26.360 27.740 -0.226 0.000 1.842 278 C HN 0.291 nan 8.230 nan 0.000 0.531 279 H N 0.662 119.811 119.070 0.131 0.000 2.539 279 H HA 0.216 4.772 4.556 0.001 0.000 0.269 279 H C -0.247 175.302 175.328 0.368 0.000 0.980 279 H CA 0.282 56.432 56.048 0.170 0.000 1.152 279 H CB -0.421 29.338 29.762 -0.005 0.000 1.407 279 H HN 0.536 nan 8.280 nan 0.000 0.564 280 D N 1.519 122.110 120.400 0.317 0.000 2.449 280 D HA 0.107 4.748 4.640 0.001 0.000 0.236 280 D C 0.435 176.854 176.300 0.198 0.000 1.149 280 D CA 0.561 54.652 54.000 0.152 0.000 0.878 280 D CB 0.418 41.217 40.800 -0.002 0.000 1.198 280 D HN 0.218 nan 8.370 nan 0.000 0.446 281 F N -1.587 118.297 119.950 -0.110 0.000 2.645 281 F HA 0.687 5.215 4.527 0.001 0.000 0.310 281 F C -1.567 174.141 175.800 -0.154 0.000 1.102 281 F CA -1.506 56.470 58.000 -0.040 0.000 0.952 281 F CB 0.902 39.909 39.000 0.013 0.000 1.326 281 F HN 0.143 nan 8.300 nan 0.000 0.456 282 W N 2.381 123.742 121.300 0.101 0.000 2.469 282 W HA 0.714 5.374 4.660 0.001 0.000 0.320 282 W C -0.699 175.851 176.519 0.052 0.000 1.086 282 W CA -0.776 56.561 57.345 -0.013 0.000 1.211 282 W CB 1.901 31.376 29.460 0.025 0.000 1.298 282 W HN 0.579 nan 8.180 nan 0.000 0.525 283 V N 0.303 120.312 119.914 0.158 0.000 3.130 283 V HA 0.589 4.710 4.120 0.001 0.000 0.310 283 V C -0.426 175.684 176.094 0.027 0.000 1.158 283 V CA -1.376 60.972 62.300 0.080 0.000 1.029 283 V CB 1.632 33.436 31.823 -0.031 0.000 1.057 283 V HN 0.536 nan 8.190 nan 0.000 0.436 284 N N 0.931 119.630 118.700 -0.002 0.000 2.483 284 N HA 0.472 5.213 4.740 0.001 0.000 0.269 284 N C 1.176 176.502 175.510 -0.307 0.000 1.209 284 N CA 0.229 53.234 53.050 -0.075 0.000 0.969 284 N CB 1.759 40.284 38.487 0.063 0.000 1.173 284 N HN 1.044 nan 8.380 nan 0.000 0.475 285 A N 1.279 123.736 122.820 -0.605 0.000 2.019 285 A HA -0.188 4.133 4.320 0.001 0.000 0.219 285 A C 1.183 178.590 177.584 -0.296 0.000 1.164 285 A CA 1.288 53.005 52.037 -0.533 0.000 0.644 285 A CB -0.511 18.083 19.000 -0.675 0.000 0.805 285 A HN 0.777 nan 8.150 nan 0.000 0.449 286 N N -0.198 118.337 118.700 -0.276 0.000 2.295 286 N HA 0.059 4.800 4.740 0.001 0.000 0.221 286 N C 0.084 175.582 175.510 -0.020 0.000 1.129 286 N CA 0.509 53.553 53.050 -0.010 0.000 0.836 286 N CB -0.534 38.066 38.487 0.187 0.000 1.040 286 N HN 0.143 nan 8.380 nan 0.000 0.494 287 S N 1.565 117.208 115.700 -0.094 0.000 2.549 287 S HA 0.170 4.641 4.470 0.001 0.000 0.286 287 S C -1.528 172.994 174.600 -0.130 0.000 1.314 287 S CA -0.900 57.233 58.200 -0.111 0.000 1.062 287 S CB 0.764 63.874 63.200 -0.149 0.000 0.865 287 S HN 0.185 nan 8.310 nan 0.000 0.498 288 P HA 0.216 nan 4.420 nan 0.000 0.255 288 P C -0.193 176.872 177.300 -0.391 0.000 1.248 288 P CA 0.225 63.208 63.100 -0.195 0.000 0.807 288 P CB 0.110 31.724 31.700 -0.143 0.000 1.150 289 D N 0.294 120.450 120.400 -0.407 0.000 2.342 289 D HA 0.151 4.792 4.640 0.001 0.000 0.221 289 D C 0.958 176.955 176.300 -0.504 0.000 1.101 289 D CA 0.205 53.918 54.000 -0.479 0.000 0.837 289 D CB 0.536 41.128 40.800 -0.347 0.000 0.938 289 D HN 0.363 nan 8.370 nan 0.000 0.508 290 I N -2.552 117.639 120.570 -0.632 0.000 2.828 290 I HA 0.524 4.695 4.170 0.001 0.000 0.302 290 I C -0.867 174.764 176.117 -0.809 0.000 1.101 290 I CA -0.797 60.213 61.300 -0.483 0.000 1.031 290 I CB 2.632 40.586 38.000 -0.076 0.000 1.231 290 I HN -0.265 nan 8.210 nan 0.000 0.427 291 H N 2.053 120.873 119.070 -0.416 0.000 3.012 291 H HA 0.496 5.053 4.556 0.001 0.000 0.367 291 H C -2.838 171.760 175.328 -1.216 0.000 1.211 291 H CA -1.668 53.765 56.048 -1.025 0.000 1.139 291 H CB 2.436 31.350 29.762 -1.412 0.000 1.838 291 H HN 0.442 nan 8.280 nan 0.000 0.550 292 P HA 0.153 nan 4.420 nan 0.000 0.274 292 P C -0.281 176.794 177.300 -0.375 0.000 1.231 292 P CA -0.445 62.114 63.100 -0.901 0.000 0.790 292 P CB 0.604 31.942 31.700 -0.603 0.000 0.951 293 A N 1.760 124.309 122.820 -0.452 0.000 2.580 293 A HA 0.340 4.661 4.320 0.001 0.000 0.244 293 A C 1.487 178.738 177.584 -0.554 0.000 1.045 293 A CA 1.048 52.573 52.037 -0.854 0.000 0.761 293 A CB -1.754 16.338 19.000 -1.513 0.000 0.962 293 A HN 0.919 nan 8.150 nan 0.000 0.512 294 G N 1.225 109.850 108.800 -0.291 0.000 2.179 294 G HA2 -0.308 3.652 3.960 0.001 0.000 0.220 294 G HA3 -0.308 3.652 3.960 0.001 0.000 0.220 294 G C 0.682 175.543 174.900 -0.064 0.000 0.990 294 G CA 0.844 45.880 45.100 -0.108 0.000 0.646 294 G HN 1.428 nan 8.290 nan 0.000 0.517 295 W N 1.621 122.839 121.300 -0.136 0.000 2.453 295 W HA 0.168 4.829 4.660 0.001 0.000 0.289 295 W C 2.262 178.701 176.519 -0.133 0.000 1.215 295 W CA 2.212 59.458 57.345 -0.166 0.000 1.297 295 W CB -0.373 28.965 29.460 -0.204 0.000 1.113 295 W HN 0.463 nan 8.180 nan 0.000 0.551 296 F N 1.278 121.260 119.950 0.054 0.000 2.126 296 F HA -0.159 4.369 4.527 0.001 0.000 0.299 296 F C 1.845 177.521 175.800 -0.206 0.000 1.096 296 F CA 2.201 60.095 58.000 -0.176 0.000 1.255 296 F CB -1.258 37.768 39.000 0.044 0.000 0.997 296 F HN -0.019 nan 8.300 nan 0.000 0.479 297 E N 0.457 120.032 120.200 -1.041 0.000 2.150 297 E HA -0.138 4.213 4.350 0.001 0.000 0.193 297 E C 1.914 178.277 176.600 -0.395 0.000 0.985 297 E CA 1.258 57.231 56.400 -0.712 0.000 0.814 297 E CB -0.108 29.169 29.700 -0.705 0.000 0.752 297 E HN 0.529 nan 8.360 nan 0.000 0.466 298 K N -0.436 119.727 120.400 -0.395 0.000 2.365 298 K HA -0.002 4.319 4.320 0.001 0.000 0.197 298 K C 1.452 177.849 176.600 -0.339 0.000 1.042 298 K CA 1.338 57.447 56.287 -0.295 0.000 0.987 298 K CB 0.502 32.864 32.500 -0.230 0.000 0.779 298 K HN 0.111 nan 8.250 nan 0.000 0.484 299 T N -3.880 110.382 114.554 -0.486 0.000 3.111 299 T HA 0.243 4.593 4.350 0.001 0.000 0.284 299 T C 0.898 175.263 174.700 -0.558 0.000 0.983 299 T CA 0.074 61.866 62.100 -0.513 0.000 0.900 299 T CB 0.933 69.315 68.868 -0.810 0.000 1.132 299 T HN 0.177 nan 8.240 nan 0.000 0.531 300 G N 1.471 109.998 108.800 -0.456 0.000 2.212 300 G HA2 -0.189 3.771 3.960 0.001 0.000 0.255 300 G HA3 -0.189 3.771 3.960 0.001 0.000 0.255 300 G C -0.404 174.175 174.900 -0.535 0.000 1.062 300 G CA -0.056 44.792 45.100 -0.420 0.000 0.815 300 G HN 0.809 nan 8.290 nan 0.000 0.497 301 H N -0.486 118.456 119.070 -0.213 0.000 2.529 301 H HA 0.599 5.156 4.556 0.001 0.000 0.348 301 H C 0.363 175.719 175.328 0.046 0.000 1.152 301 H CA -0.647 55.315 56.048 -0.143 0.000 1.202 301 H CB 1.224 30.695 29.762 -0.485 0.000 1.562 301 H HN 0.179 nan 8.280 nan 0.000 0.515 302 K N 1.817 122.326 120.400 0.181 0.000 2.249 302 K HA 0.232 4.553 4.320 0.001 0.000 0.280 302 K C -0.849 175.717 176.600 -0.055 0.000 1.033 302 K CA -0.559 55.769 56.287 0.068 0.000 0.946 302 K CB 0.993 33.519 32.500 0.044 0.000 1.005 302 K HN 0.232 nan 8.250 nan 0.000 0.469 303 L N 3.330 124.320 121.223 -0.388 0.000 2.295 303 L HA 0.150 4.491 4.340 0.001 0.000 0.285 303 L C -0.706 175.825 176.870 -0.566 0.000 1.035 303 L CA -0.249 54.183 54.840 -0.679 0.000 0.806 303 L CB 1.382 42.533 42.059 -1.514 0.000 1.214 303 L HN 0.457 nan 8.230 nan 0.000 0.426 304 Q N 6.735 126.147 119.800 -0.647 0.000 2.314 304 Q HA 0.363 4.704 4.340 0.001 0.000 0.257 304 Q C -2.278 173.356 176.000 -0.609 0.000 0.975 304 Q CA -1.851 53.531 55.803 -0.702 0.000 0.933 304 Q CB 0.887 28.837 28.738 -1.314 0.000 1.195 304 Q HN 0.439 nan 8.270 nan 0.000 0.426 305 P HA 0.249 nan 4.420 nan 0.000 0.274 305 P C -2.516 174.609 177.300 -0.293 0.000 1.256 305 P CA -1.548 61.188 63.100 -0.605 0.000 0.795 305 P CB -0.325 31.140 31.700 -0.391 0.000 1.038 306 P HA 0.103 nan 4.420 nan 0.000 0.269 306 P C -0.040 177.229 177.300 -0.051 0.000 1.215 306 P CA -0.036 62.997 63.100 -0.111 0.000 0.780 306 P CB 0.195 31.803 31.700 -0.153 0.000 0.898 307 K N 1.641 121.844 120.400 -0.329 0.000 2.504 307 K HA 0.136 4.457 4.320 0.001 0.000 0.278 307 K C 1.185 177.744 176.600 -0.069 0.000 1.025 307 K CA 1.336 57.401 56.287 -0.369 0.000 1.093 307 K CB -0.818 31.197 32.500 -0.809 0.000 0.873 307 K HN 0.781 nan 8.250 nan 0.000 0.483 308 G N 2.792 111.590 108.800 -0.003 0.000 2.259 308 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 308 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 308 G C -0.277 174.638 174.900 0.025 0.000 1.001 308 G CA -0.146 44.962 45.100 0.014 0.000 0.627 308 G HN 0.564 nan 8.290 nan 0.000 0.501 315 S N 4.236 119.372 115.700 -0.940 0.000 2.566 315 S HA 0.302 4.773 4.470 0.001 0.000 0.273 315 S C -0.455 173.714 174.600 -0.719 0.000 1.157 315 S CA -0.569 57.328 58.200 -0.505 0.000 0.938 315 S CB 0.678 63.778 63.200 -0.167 0.000 1.087 315 S HN 0.839 nan 8.310 nan 0.000 0.474 316 W N 2.785 123.931 121.300 -0.258 0.000 2.381 316 W HA -0.075 4.586 4.660 0.001 0.000 0.301 316 W C 2.788 179.312 176.519 0.008 0.000 1.205 316 W CA 1.551 58.871 57.345 -0.042 0.000 1.285 316 W CB -0.161 29.388 29.460 0.147 0.000 1.133 316 W HN 0.922 nan 8.180 nan 0.000 0.521 317 S N -0.316 115.529 115.700 0.242 0.000 2.382 317 S HA -0.331 4.139 4.470 0.001 0.000 0.228 317 S C 1.740 176.404 174.600 0.108 0.000 1.027 317 S CA 1.564 59.858 58.200 0.157 0.000 0.991 317 S CB -0.826 62.434 63.200 0.099 0.000 0.823 317 S HN 0.517 nan 8.310 nan 0.000 0.469 318 Q N -0.499 119.333 119.800 0.052 0.000 2.083 318 Q HA -0.130 4.210 4.340 0.001 0.000 0.198 318 Q C 2.030 178.086 176.000 0.094 0.000 0.969 318 Q CA 1.172 57.001 55.803 0.042 0.000 0.838 318 Q CB -0.361 28.377 28.738 0.001 0.000 0.900 318 Q HN 0.653 nan 8.270 nan 0.000 0.436 319 Y N 0.810 121.043 120.300 -0.111 0.000 2.200 319 Y HA -0.136 4.415 4.550 0.001 0.000 0.290 319 Y C 1.666 177.618 175.900 0.087 0.000 1.137 319 Y CA 1.372 59.432 58.100 -0.065 0.000 1.163 319 Y CB -0.047 38.234 38.460 -0.297 0.000 0.988 319 Y HN 0.124 nan 8.280 nan 0.000 0.518 320 L N -0.810 120.518 121.223 0.175 0.000 2.217 320 L HA -0.134 4.207 4.340 0.001 0.000 0.211 320 L C 2.518 179.413 176.870 0.042 0.000 1.107 320 L CA 0.865 55.774 54.840 0.115 0.000 0.783 320 L CB -0.437 41.749 42.059 0.212 0.000 0.919 320 L HN 0.078 nan 8.230 nan 0.000 0.442 321 R N -0.313 120.218 120.500 0.051 0.000 2.075 321 R HA -0.084 4.256 4.340 0.001 0.000 0.232 321 R C 2.494 178.798 176.300 0.008 0.000 1.126 321 R CA 1.647 57.766 56.100 0.032 0.000 0.963 321 R CB -0.153 30.170 30.300 0.040 0.000 0.858 321 R HN 0.279 nan 8.270 nan 0.000 0.435 322 S N -0.239 115.460 115.700 -0.001 0.000 2.395 322 S HA -0.094 4.377 4.470 0.001 0.000 0.225 322 S C 2.002 176.568 174.600 -0.056 0.000 1.027 322 S CA 1.675 59.870 58.200 -0.009 0.000 0.965 322 S CB -0.094 63.129 63.200 0.038 0.000 0.812 322 S HN 0.541 nan 8.310 nan 0.000 0.482 323 T N -0.724 113.743 114.554 -0.146 0.000 3.043 323 T HA 0.108 4.459 4.350 0.001 0.000 0.263 323 T C 0.721 175.378 174.700 -0.072 0.000 1.094 323 T CA 0.045 62.050 62.100 -0.159 0.000 1.127 323 T CB -0.201 68.466 68.868 -0.336 0.000 0.905 323 T HN 0.123 nan 8.240 nan 0.000 0.490 324 R N 0.700 121.174 120.500 -0.043 0.000 3.741 324 R HA -0.108 4.233 4.340 0.001 0.000 0.292 324 R C 0.276 176.577 176.300 0.001 0.000 1.176 324 R CA 0.762 56.856 56.100 -0.010 0.000 0.794 324 R CB -2.756 27.541 30.300 -0.005 0.000 1.213 324 R HN 0.780 nan 8.270 nan 0.000 0.494 325 A N 0.587 123.408 122.820 0.003 0.000 2.264 325 A HA 0.488 4.809 4.320 0.001 0.000 0.304 325 A C 0.302 177.925 177.584 0.066 0.000 1.100 325 A CA -0.405 51.653 52.037 0.035 0.000 0.839 325 A CB 0.941 19.968 19.000 0.045 0.000 1.121 325 A HN 0.254 nan 8.150 nan 0.000 0.496 326 Q N 0.787 120.626 119.800 0.064 0.000 2.257 326 Q HA 0.552 4.892 4.340 0.001 0.000 0.255 326 Q C -0.203 175.840 176.000 0.071 0.000 0.920 326 Q CA -0.652 55.184 55.803 0.056 0.000 0.927 326 Q CB 1.298 30.055 28.738 0.033 0.000 1.229 326 Q HN 0.917 nan 8.270 nan 0.000 0.433 327 A N 2.926 125.768 122.820 0.037 0.000 2.477 327 A HA 0.464 4.785 4.320 0.001 0.000 0.246 327 A C 0.055 177.643 177.584 0.007 0.000 1.078 327 A CA 0.248 52.272 52.037 -0.023 0.000 0.770 327 A CB 0.202 19.095 19.000 -0.178 0.000 1.011 327 A HN 0.874 nan 8.150 nan 0.000 0.494 328 A N 5.052 127.919 122.820 0.079 0.000 2.561 328 A HA 0.440 4.760 4.320 0.001 0.000 0.251 328 A C -2.047 175.574 177.584 0.061 0.000 1.062 328 A CA -0.677 51.415 52.037 0.091 0.000 0.761 328 A CB -0.808 18.374 19.000 0.303 0.000 0.986 328 A HN 0.652 nan 8.150 nan 0.000 0.510 329 P HA 0.013 nan 4.420 nan 0.000 0.267 329 P C 0.633 177.853 177.300 -0.133 0.000 1.201 329 P CA 0.037 63.025 63.100 -0.187 0.000 0.775 329 P CB 0.507 31.964 31.700 -0.404 0.000 0.854 330 K N 1.309 121.677 120.400 -0.054 0.000 2.057 330 K HA -0.211 4.110 4.320 0.001 0.000 0.207 330 K C 1.814 178.494 176.600 0.132 0.000 1.049 330 K CA 1.901 58.247 56.287 0.098 0.000 0.931 330 K CB -0.597 31.956 32.500 0.089 0.000 0.714 330 K HN 0.705 nan 8.250 nan 0.000 0.440 331 H N -0.101 119.027 119.070 0.098 0.000 2.560 331 H HA -0.014 4.543 4.556 0.001 0.000 0.283 331 H C 1.451 176.771 175.328 -0.013 0.000 1.028 331 H CA 0.765 56.844 56.048 0.052 0.000 1.221 331 H CB -0.503 29.265 29.762 0.010 0.000 1.363 331 H HN 0.112 nan 8.280 nan 0.000 0.594 332 L N -0.747 120.298 121.223 -0.296 0.000 2.395 332 L HA 0.103 4.444 4.340 0.001 0.000 0.218 332 L C -0.014 176.603 176.870 -0.421 0.000 1.130 332 L CA 0.047 54.589 54.840 -0.498 0.000 0.826 332 L CB -0.079 41.290 42.059 -1.150 0.000 0.941 332 L HN 0.155 nan 8.230 nan 0.000 0.451 333 F N -0.914 119.012 119.950 -0.040 0.000 2.408 333 F HA 0.142 4.670 4.527 0.001 0.000 0.344 333 F C 1.222 177.050 175.800 0.047 0.000 1.112 333 F CA -0.680 57.337 58.000 0.029 0.000 1.096 333 F CB 1.111 40.113 39.000 0.004 0.000 1.129 333 F HN -0.294 nan 8.300 nan 0.000 0.486 334 V N -0.704 119.320 119.914 0.183 0.000 3.041 334 V HA 0.007 4.127 4.120 0.001 0.000 0.260 334 V C 0.577 176.764 176.094 0.155 0.000 1.105 334 V CA 0.924 63.311 62.300 0.145 0.000 1.125 334 V CB -0.253 31.631 31.823 0.102 0.000 0.730 334 V HN 0.602 nan 8.190 nan 0.000 0.479 335 S N 0.117 115.917 115.700 0.167 0.000 2.756 335 S HA 0.585 5.056 4.470 0.001 0.000 0.303 335 S C -0.278 174.402 174.600 0.132 0.000 1.135 335 S CA -0.504 57.781 58.200 0.141 0.000 1.066 335 S CB 1.435 64.691 63.200 0.094 0.000 1.008 335 S HN 0.569 nan 8.310 nan 0.000 0.482 336 Q N 2.342 122.196 119.800 0.089 0.000 2.023 336 Q HA 0.303 4.643 4.340 0.001 0.000 0.221 336 Q C -0.104 175.894 176.000 -0.003 0.000 0.806 336 Q CA -0.252 55.559 55.803 0.014 0.000 1.052 336 Q CB 0.939 29.709 28.738 0.054 0.000 1.229 336 Q HN 0.753 nan 8.270 nan 0.000 0.440 337 S N -0.258 115.509 115.700 0.111 0.000 3.698 337 S HA -0.229 4.242 4.470 0.001 0.000 0.338 337 S C 0.232 174.781 174.600 -0.085 0.000 1.089 337 S CA 1.293 59.533 58.200 0.067 0.000 0.991 337 S CB -1.493 61.761 63.200 0.091 0.000 0.909 337 S HN 0.671 nan 8.310 nan 0.000 0.485 338 H N 0.255 119.415 119.070 0.150 0.000 2.481 338 H HA 0.192 4.749 4.556 0.001 0.000 0.291 338 H C 1.456 176.845 175.328 0.101 0.000 1.009 338 H CA 0.493 56.607 56.048 0.110 0.000 1.282 338 H CB 0.345 30.168 29.762 0.102 0.000 1.457 338 H HN 0.533 nan 8.280 nan 0.000 0.525 339 S N 2.656 118.489 115.700 0.222 0.000 2.600 339 S HA 0.127 4.598 4.470 0.001 0.000 0.265 339 S C -2.340 172.345 174.600 0.142 0.000 1.325 339 S CA -1.403 56.895 58.200 0.163 0.000 1.002 339 S CB 0.411 63.699 63.200 0.147 0.000 0.921 339 S HN 0.091 nan 8.310 nan 0.000 0.554 340 P HA 0.254 nan 4.420 nan 0.000 0.264 340 P C -2.533 174.845 177.300 0.131 0.000 1.193 340 P CA -0.878 62.293 63.100 0.119 0.000 0.763 340 P CB -0.891 30.873 31.700 0.107 0.000 0.810 341 P HA 0.141 nan 4.420 nan 0.000 0.271 341 P C -2.303 175.100 177.300 0.171 0.000 1.233 341 P CA -1.212 61.981 63.100 0.155 0.000 0.789 341 P CB -1.097 30.688 31.700 0.141 0.000 0.951 342 P HA 0.164 nan 4.420 nan 0.000 0.277 342 P C -0.478 176.979 177.300 0.262 0.000 1.354 342 P CA -0.064 63.172 63.100 0.226 0.000 0.891 342 P CB -0.071 31.788 31.700 0.265 0.000 1.058 343 L N 2.867 124.240 121.223 0.251 0.000 2.601 343 L HA 0.111 4.451 4.340 0.001 0.000 0.277 343 L C 1.845 178.849 176.870 0.223 0.000 1.219 343 L CA 1.475 56.478 54.840 0.271 0.000 0.915 343 L CB -0.814 41.434 42.059 0.315 0.000 1.160 343 L HN 0.761 nan 8.230 nan 0.000 0.494 344 G N 2.605 111.466 108.800 0.101 0.000 2.299 344 G HA2 -0.300 3.661 3.960 0.001 0.000 0.237 344 G HA3 -0.300 3.661 3.960 0.001 0.000 0.237 344 G C 0.129 174.744 174.900 -0.475 0.000 1.027 344 G CA -0.444 44.456 45.100 -0.333 0.000 0.619 344 G HN 0.393 nan 8.290 nan 0.000 0.513 345 F N 2.986 122.737 119.950 -0.332 0.000 2.413 345 F HA 0.575 5.103 4.527 0.001 0.000 0.359 345 F C 0.725 176.376 175.800 -0.249 0.000 1.122 345 F CA -0.251 57.484 58.000 -0.442 0.000 1.160 345 F CB 1.134 39.695 39.000 -0.731 0.000 1.146 345 F HN -0.019 nan 8.300 nan 0.000 0.514 346 Q N 2.216 121.946 119.800 -0.116 0.000 2.301 346 Q HA 0.407 4.748 4.340 0.001 0.000 0.267 346 Q C -0.456 175.519 176.000 -0.041 0.000 1.035 346 Q CA -1.073 54.701 55.803 -0.048 0.000 0.856 346 Q CB 2.615 31.319 28.738 -0.057 0.000 1.337 346 Q HN 0.293 nan 8.270 nan 0.000 0.450 347 V N 1.310 121.220 119.914 -0.006 0.000 2.557 347 V HA 0.219 4.340 4.120 0.001 0.000 0.301 347 V C 1.355 177.438 176.094 -0.019 0.000 1.026 347 V CA 1.904 64.202 62.300 -0.004 0.000 1.137 347 V CB 0.033 31.858 31.823 0.003 0.000 0.917 347 V HN 1.097 nan 8.190 nan 0.000 0.484 348 G N 4.154 112.947 108.800 -0.012 0.000 2.195 348 G HA2 -0.216 3.744 3.960 0.001 0.000 0.224 348 G HA3 -0.216 3.744 3.960 0.001 0.000 0.224 348 G C 0.119 175.010 174.900 -0.014 0.000 0.990 348 G CA -0.005 45.091 45.100 -0.006 0.000 0.639 348 G HN 0.534 nan 8.290 nan 0.000 0.514 349 M N 1.219 120.790 119.600 -0.048 0.000 2.242 349 M HA 0.405 4.886 4.480 0.001 0.000 0.344 349 M C 0.517 176.797 176.300 -0.033 0.000 1.140 349 M CA 0.046 55.298 55.300 -0.080 0.000 1.160 349 M CB 0.752 33.245 32.600 -0.179 0.000 1.491 349 M HN -0.065 nan 8.290 nan 0.000 0.459 350 K N 3.391 123.781 120.400 -0.017 0.000 2.095 350 K HA 0.860 5.181 4.320 0.001 0.000 0.252 350 K C -0.645 175.943 176.600 -0.021 0.000 0.977 350 K CA -0.553 55.781 56.287 0.079 0.000 0.900 350 K CB 1.626 34.271 32.500 0.242 0.000 1.060 350 K HN 0.754 nan 8.250 nan 0.000 0.449 351 L N -2.816 118.472 121.223 0.107 0.000 3.064 351 L HA 0.494 4.835 4.340 0.001 0.000 0.282 351 L C -1.305 175.726 176.870 0.267 0.000 1.045 351 L CA -1.085 53.821 54.840 0.109 0.000 0.986 351 L CB 1.715 43.914 42.059 0.234 0.000 1.571 351 L HN 0.410 nan 8.230 nan 0.000 0.377 352 E N 0.512 120.847 120.200 0.224 0.000 2.176 352 E HA 0.763 5.114 4.350 0.001 0.000 0.267 352 E C -1.060 175.659 176.600 0.197 0.000 0.893 352 E CA -0.887 55.685 56.400 0.286 0.000 0.761 352 E CB 2.243 32.150 29.700 0.346 0.000 1.133 352 E HN 0.808 nan 8.360 nan 0.000 0.409 353 A N 2.369 125.331 122.820 0.238 0.000 2.449 353 A HA 0.471 4.791 4.320 0.001 0.000 0.302 353 A C -0.530 177.309 177.584 0.426 0.000 1.048 353 A CA -0.729 51.475 52.037 0.278 0.000 0.708 353 A CB 1.258 20.356 19.000 0.163 0.000 1.274 353 A HN 0.385 nan 8.150 nan 0.000 0.410 354 V N 2.328 122.471 119.914 0.383 0.000 2.529 354 V HA 0.040 4.161 4.120 0.001 0.000 0.292 354 V C 0.485 176.758 176.094 0.298 0.000 1.028 354 V CA 0.040 62.519 62.300 0.298 0.000 1.074 354 V CB 0.683 32.681 31.823 0.292 0.000 0.958 354 V HN 0.874 nan 8.190 nan 0.000 0.481 355 D N 4.281 124.683 120.400 0.004 0.000 2.367 355 D HA 0.050 4.691 4.640 0.001 0.000 0.255 355 D C 1.282 177.481 176.300 -0.169 0.000 1.300 355 D CA 0.038 53.855 54.000 -0.305 0.000 0.959 355 D CB 0.317 40.770 40.800 -0.579 0.000 1.064 355 D HN 0.407 nan 8.370 nan 0.000 0.509 356 R N 2.653 123.076 120.500 -0.128 0.000 2.249 356 R HA -0.038 4.303 4.340 0.001 0.000 0.230 356 R C 1.803 178.003 176.300 -0.167 0.000 1.121 356 R CA 1.185 57.123 56.100 -0.268 0.000 0.997 356 R CB 0.039 30.009 30.300 -0.549 0.000 0.867 356 R HN 0.519 nan 8.270 nan 0.000 0.465 357 M N -0.438 119.098 119.600 -0.108 0.000 2.502 357 M HA 0.043 4.524 4.480 0.001 0.000 0.243 357 M C -0.281 175.960 176.300 -0.098 0.000 1.130 357 M CA 0.585 55.846 55.300 -0.065 0.000 1.055 357 M CB 0.702 33.326 32.600 0.041 0.000 1.457 357 M HN -0.041 nan 8.290 nan 0.000 0.488 358 N N -0.229 118.379 118.700 -0.153 0.000 2.711 358 N HA 0.199 4.940 4.740 0.001 0.000 0.263 358 N C -2.411 173.025 175.510 -0.122 0.000 1.667 358 N CA -0.751 52.210 53.050 -0.149 0.000 0.785 358 N CB 0.780 39.139 38.487 -0.214 0.000 1.231 358 N HN -0.098 nan 8.380 nan 0.000 0.503 359 P HA -0.127 nan 4.420 nan 0.000 0.227 359 P C 1.366 178.658 177.300 -0.014 0.000 1.145 359 P CA 1.148 64.224 63.100 -0.040 0.000 0.769 359 P CB 0.185 31.863 31.700 -0.036 0.000 0.769 360 S N -1.849 113.828 115.700 -0.039 0.000 2.453 360 S HA -0.004 4.466 4.470 0.001 0.000 0.231 360 S C 0.749 175.339 174.600 -0.016 0.000 1.005 360 S CA 0.372 58.558 58.200 -0.024 0.000 0.949 360 S CB -0.804 62.372 63.200 -0.040 0.000 0.774 360 S HN 0.080 nan 8.310 nan 0.000 0.510 361 L N 2.055 123.250 121.223 -0.048 0.000 2.309 361 L HA 0.586 4.927 4.340 0.001 0.000 0.282 361 L C -0.810 176.067 176.870 0.012 0.000 1.036 361 L CA -0.932 53.877 54.840 -0.053 0.000 0.806 361 L CB 1.839 43.804 42.059 -0.155 0.000 1.220 361 L HN -0.037 nan 8.230 nan 0.000 0.429 362 V N 1.693 121.649 119.914 0.070 0.000 2.435 362 V HA 0.436 4.557 4.120 0.001 0.000 0.290 362 V C -0.202 175.957 176.094 0.108 0.000 1.030 362 V CA -0.414 61.979 62.300 0.156 0.000 0.881 362 V CB 1.553 33.537 31.823 0.269 0.000 0.983 362 V HN 0.875 nan 8.190 nan 0.000 0.445 363 C N 3.482 122.885 119.300 0.172 0.000 2.779 363 C HA 0.604 5.065 4.460 0.001 0.000 0.314 363 C C 0.187 175.284 174.990 0.178 0.000 1.231 363 C CA -1.021 58.071 59.018 0.123 0.000 1.652 363 C CB 1.767 29.583 27.740 0.127 0.000 2.198 363 C HN 0.586 nan 8.230 nan 0.000 0.483 364 V N 2.529 122.440 119.914 -0.005 0.000 2.485 364 V HA 0.468 4.588 4.120 0.001 0.000 0.287 364 V C 0.645 176.814 176.094 0.124 0.000 1.022 364 V CA 0.784 63.080 62.300 -0.006 0.000 1.067 364 V CB 0.141 31.635 31.823 -0.548 0.000 0.967 364 V HN 1.108 nan 8.190 nan 0.000 0.479 365 A N 4.749 127.677 122.820 0.179 0.000 2.530 365 A HA 0.949 5.270 4.320 0.001 0.000 0.288 365 A C -0.472 177.161 177.584 0.083 0.000 1.172 365 A CA -0.596 51.416 52.037 -0.042 0.000 0.733 365 A CB 2.123 20.894 19.000 -0.381 0.000 1.320 365 A HN 0.663 nan 8.150 nan 0.000 0.419 366 S N -1.082 114.615 115.700 -0.005 0.000 2.599 366 S HA 0.600 5.071 4.470 0.001 0.000 0.287 366 S C -0.938 173.663 174.600 0.003 0.000 1.105 366 S CA -0.524 57.713 58.200 0.061 0.000 0.899 366 S CB 1.771 65.051 63.200 0.133 0.000 1.100 366 S HN 0.742 nan 8.310 nan 0.000 0.482 367 V N 2.640 122.556 119.914 0.003 0.000 2.432 367 V HA 0.334 4.455 4.120 0.001 0.000 0.271 367 V C 1.138 177.233 176.094 0.003 0.000 1.046 367 V CA -0.016 62.281 62.300 -0.005 0.000 0.945 367 V CB 0.645 32.443 31.823 -0.042 0.000 0.992 367 V HN 1.162 nan 8.190 nan 0.000 0.471 368 T N -0.935 113.607 114.554 -0.020 0.000 3.040 368 T HA 0.287 4.638 4.350 0.001 0.000 0.266 368 T C -0.031 174.668 174.700 -0.003 0.000 1.005 368 T CA -0.203 61.883 62.100 -0.023 0.000 0.906 368 T CB 0.228 69.057 68.868 -0.064 0.000 1.082 368 T HN 0.555 nan 8.240 nan 0.000 0.531 369 D N 0.105 120.509 120.400 0.008 0.000 2.745 369 D HA 0.435 5.076 4.640 0.001 0.000 0.221 369 D C -1.836 174.596 176.300 0.220 0.000 1.237 369 D CA -0.322 53.760 54.000 0.136 0.000 0.781 369 D CB 2.490 43.373 40.800 0.138 0.000 1.575 369 D HN 0.019 nan 8.370 nan 0.000 0.482 370 V N 2.549 122.677 119.914 0.357 0.000 2.569 370 V HA 0.590 4.710 4.120 0.001 0.000 0.301 370 V C -0.575 175.790 176.094 0.452 0.000 1.044 370 V CA -0.646 61.884 62.300 0.384 0.000 0.874 370 V CB 1.956 33.927 31.823 0.248 0.000 1.002 370 V HN 0.432 nan 8.190 nan 0.000 0.424 371 V N 4.140 124.351 119.914 0.495 0.000 2.567 371 V HA 0.479 4.600 4.120 0.001 0.000 0.298 371 V C 0.140 176.404 176.094 0.283 0.000 1.047 371 V CA -0.527 62.019 62.300 0.411 0.000 0.880 371 V CB 1.290 33.374 31.823 0.435 0.000 1.009 371 V HN 0.988 nan 8.190 nan 0.000 0.429 372 D N 3.314 123.850 120.400 0.226 0.000 3.574 372 D HA -0.269 4.372 4.640 0.001 0.000 0.153 372 D C 1.564 177.968 176.300 0.174 0.000 0.965 372 D CA 2.152 56.258 54.000 0.177 0.000 1.047 372 D CB -0.705 40.184 40.800 0.150 0.000 0.492 372 D HN 0.829 nan 8.370 nan 0.000 0.492 373 S N 0.959 116.743 115.700 0.141 0.000 2.631 373 S HA 0.161 4.632 4.470 0.001 0.000 0.217 373 S C 0.855 175.523 174.600 0.114 0.000 0.958 373 S CA 0.251 58.527 58.200 0.127 0.000 0.920 373 S CB 0.314 63.572 63.200 0.097 0.000 0.776 373 S HN 0.292 nan 8.310 nan 0.000 0.517 374 R N 0.537 121.126 120.500 0.149 0.000 2.854 374 R HA 0.720 5.061 4.340 0.001 0.000 0.271 374 R C -1.164 175.319 176.300 0.306 0.000 0.996 374 R CA -0.873 55.291 56.100 0.107 0.000 0.961 374 R CB 1.264 31.631 30.300 0.112 0.000 1.182 374 R HN 0.386 nan 8.270 nan 0.000 0.479 375 F N -0.926 119.131 119.950 0.179 0.000 2.613 375 F HA 0.584 5.112 4.527 0.001 0.000 0.314 375 F C -1.284 174.413 175.800 -0.170 0.000 1.075 375 F CA -1.630 56.403 58.000 0.056 0.000 0.945 375 F CB 0.942 39.887 39.000 -0.092 0.000 1.310 375 F HN 0.223 nan 8.300 nan 0.000 0.467 376 L N 2.916 123.955 121.223 -0.307 0.000 2.272 376 L HA 0.661 5.002 4.340 0.001 0.000 0.289 376 L C -1.006 175.683 176.870 -0.302 0.000 1.032 376 L CA -0.640 53.759 54.840 -0.734 0.000 0.810 376 L CB 1.329 42.671 42.059 -1.194 0.000 1.205 376 L HN 0.616 nan 8.230 nan 0.000 0.422 377 V N 5.384 125.066 119.914 -0.387 0.000 2.461 377 V HA 0.280 4.401 4.120 0.001 0.000 0.275 377 V C -0.514 175.296 176.094 -0.473 0.000 1.047 377 V CA -0.420 61.627 62.300 -0.421 0.000 0.955 377 V CB 0.824 32.245 31.823 -0.670 0.000 0.988 377 V HN 0.855 nan 8.190 nan 0.000 0.471 378 H N 4.524 123.325 119.070 -0.449 0.000 2.572 378 H HA 0.582 5.139 4.556 0.001 0.000 0.359 378 H C -1.271 173.842 175.328 -0.360 0.000 1.134 378 H CA -1.052 54.817 56.048 -0.299 0.000 1.187 378 H CB 1.341 31.046 29.762 -0.095 0.000 1.597 378 H HN 0.435 nan 8.280 nan 0.000 0.524 379 F N 2.890 122.490 119.950 -0.583 0.000 2.391 379 F HA 0.194 4.722 4.527 0.001 0.000 0.359 379 F C 0.136 175.692 175.800 -0.408 0.000 1.122 379 F CA -0.809 56.992 58.000 -0.331 0.000 1.120 379 F CB 0.519 39.419 39.000 -0.168 0.000 1.142 379 F HN 0.528 nan 8.300 nan 0.000 0.483 380 D N 2.853 123.259 120.400 0.010 0.000 2.533 380 D HA -0.012 4.629 4.640 0.001 0.000 0.236 380 D C 0.759 177.122 176.300 0.104 0.000 1.137 380 D CA 0.801 54.869 54.000 0.112 0.000 0.867 380 D CB 0.138 41.071 40.800 0.221 0.000 1.170 380 D HN 0.718 nan 8.370 nan 0.000 0.474 381 N N -0.739 118.015 118.700 0.090 0.000 2.951 381 N HA -0.222 4.518 4.740 0.001 0.000 0.218 381 N C -0.540 174.864 175.510 -0.177 0.000 0.858 381 N CA 0.992 53.998 53.050 -0.073 0.000 1.050 381 N CB -0.752 37.605 38.487 -0.216 0.000 1.012 381 N HN 0.472 nan 8.380 nan 0.000 0.611 382 W N 2.890 124.226 121.300 0.061 0.000 2.253 382 W HA 0.251 4.912 4.660 0.001 0.000 0.348 382 W C 0.880 177.554 176.519 0.257 0.000 1.229 382 W CA -0.457 56.951 57.345 0.105 0.000 1.335 382 W CB 0.258 29.710 29.460 -0.013 0.000 1.165 382 W HN 0.022 nan 8.180 nan 0.000 0.631 383 D N 0.345 121.089 120.400 0.573 0.000 2.411 383 D HA -0.078 4.563 4.640 0.001 0.000 0.251 383 D C 0.789 177.401 176.300 0.521 0.000 1.201 383 D CA -0.103 54.172 54.000 0.458 0.000 0.996 383 D CB 0.568 41.555 40.800 0.311 0.000 1.101 383 D HN 0.581 nan 8.370 nan 0.000 0.504 384 D N -1.184 119.445 120.400 0.382 0.000 2.363 384 D HA -0.145 4.496 4.640 0.001 0.000 0.226 384 D C 1.430 177.851 176.300 0.203 0.000 1.020 384 D CA 0.786 54.991 54.000 0.341 0.000 0.892 384 D CB -0.629 40.294 40.800 0.206 0.000 0.900 384 D HN 0.486 nan 8.370 nan 0.000 0.531 385 T N -2.339 112.241 114.554 0.043 0.000 2.977 385 T HA -0.165 4.186 4.350 0.001 0.000 0.271 385 T C 1.431 175.961 174.700 -0.283 0.000 1.105 385 T CA 0.678 62.625 62.100 -0.256 0.000 1.116 385 T CB -0.698 67.893 68.868 -0.462 0.000 0.878 385 T HN 0.166 nan 8.240 nan 0.000 0.509 386 Y N 1.212 121.587 120.300 0.125 0.000 2.500 386 Y HA 0.297 4.848 4.550 0.001 0.000 0.270 386 Y C 0.692 176.809 175.900 0.361 0.000 1.134 386 Y CA -1.266 56.915 58.100 0.136 0.000 1.293 386 Y CB -0.241 38.191 38.460 -0.046 0.000 1.063 386 Y HN 0.176 nan 8.280 nan 0.000 0.534 387 D N 0.637 121.278 120.400 0.402 0.000 2.423 387 D HA 0.087 4.728 4.640 0.001 0.000 0.238 387 D C -0.569 175.844 176.300 0.189 0.000 1.142 387 D CA 0.756 54.878 54.000 0.204 0.000 0.884 387 D CB 0.225 41.088 40.800 0.105 0.000 1.199 387 D HN 0.294 nan 8.370 nan 0.000 0.438 388 Y N -2.197 118.118 120.300 0.025 0.000 2.552 388 Y HA 0.532 5.082 4.550 0.001 0.000 0.337 388 Y C -1.464 174.390 175.900 -0.077 0.000 1.094 388 Y CA -1.669 56.441 58.100 0.017 0.000 1.028 388 Y CB 0.359 38.844 38.460 0.041 0.000 1.321 388 Y HN 0.228 nan 8.280 nan 0.000 0.456 389 W N 2.568 123.918 121.300 0.083 0.000 2.261 389 W HA 0.592 5.253 4.660 0.001 0.000 0.323 389 W C -0.050 176.408 176.519 -0.102 0.000 1.243 389 W CA 0.124 57.433 57.345 -0.060 0.000 1.210 389 W CB 1.373 30.800 29.460 -0.055 0.000 1.149 389 W HN 1.004 nan 8.180 nan 0.000 0.562 390 C N 0.404 119.589 119.300 -0.193 0.000 3.316 390 C HA 0.723 5.184 4.460 0.001 0.000 0.360 390 C C -0.488 174.052 174.990 -0.750 0.000 1.560 390 C CA -0.976 57.844 59.018 -0.329 0.000 1.229 390 C CB 1.168 28.812 27.740 -0.159 0.000 1.823 390 C HN 0.676 nan 8.230 nan 0.000 0.440 391 D N -0.401 119.715 120.400 -0.473 0.000 2.494 391 D HA 0.565 5.206 4.640 0.001 0.000 0.259 391 D C -2.433 173.708 176.300 -0.265 0.000 1.109 391 D CA -2.008 51.763 54.000 -0.381 0.000 1.040 391 D CB 0.009 40.735 40.800 -0.122 0.000 1.175 391 D HN 0.254 nan 8.370 nan 0.000 0.584 392 P HA -0.030 nan 4.420 nan 0.000 0.226 392 P C 1.010 178.359 177.300 0.082 0.000 1.153 392 P CA 1.319 64.416 63.100 -0.005 0.000 0.777 392 P CB 0.059 31.835 31.700 0.127 0.000 0.794 393 S N -2.685 113.038 115.700 0.038 0.000 2.528 393 S HA 0.059 4.530 4.470 0.001 0.000 0.219 393 S C 1.098 175.682 174.600 -0.026 0.000 0.985 393 S CA -0.264 57.958 58.200 0.036 0.000 0.914 393 S CB -0.970 62.248 63.200 0.029 0.000 0.776 393 S HN 0.026 nan 8.310 nan 0.000 0.526 394 S N 3.860 119.542 115.700 -0.030 0.000 2.593 394 S HA 0.086 4.557 4.470 0.001 0.000 0.300 394 S C -1.131 173.374 174.600 -0.159 0.000 1.267 394 S CA -0.812 57.355 58.200 -0.055 0.000 1.065 394 S CB 0.613 63.842 63.200 0.049 0.000 0.807 394 S HN 0.310 nan 8.310 nan 0.000 0.499 395 P HA -0.016 nan 4.420 nan 0.000 0.230 395 P C 0.130 177.097 177.300 -0.555 0.000 1.158 395 P CA 0.985 63.755 63.100 -0.549 0.000 0.769 395 P CB -0.103 31.075 31.700 -0.871 0.000 0.807 396 Y N 0.457 120.664 120.300 -0.155 0.000 2.466 396 Y HA 0.229 4.780 4.550 0.002 0.000 0.272 396 Y C 1.571 177.360 175.900 -0.184 0.000 1.169 396 Y CA -0.436 57.596 58.100 -0.113 0.000 1.285 396 Y CB -0.319 38.133 38.460 -0.014 0.000 1.078 396 Y HN -0.028 nan 8.280 nan 0.000 0.523 397 I N -2.725 117.690 120.570 -0.259 0.000 2.646 397 I HA 0.615 4.786 4.170 0.001 0.000 0.299 397 I C -0.749 174.944 176.117 -0.706 0.000 1.036 397 I CA -0.888 60.305 61.300 -0.179 0.000 1.074 397 I CB 2.342 40.511 38.000 0.283 0.000 1.258 397 I HN -0.142 nan 8.210 nan 0.000 0.430 398 H N 2.306 121.209 119.070 -0.277 0.000 3.016 398 H HA 0.489 5.046 4.556 0.001 0.000 0.362 398 H C -2.803 171.989 175.328 -0.894 0.000 1.233 398 H CA -1.569 53.980 56.048 -0.832 0.000 1.124 398 H CB 2.375 31.423 29.762 -1.190 0.000 1.850 398 H HN 0.430 nan 8.280 nan 0.000 0.549 399 P HA -0.011 nan 4.420 nan 0.000 0.272 399 P C 0.199 177.348 177.300 -0.251 0.000 1.230 399 P CA -0.379 62.306 63.100 -0.690 0.000 0.788 399 P CB 0.887 32.258 31.700 -0.548 0.000 0.949 400 V N 1.921 121.627 119.914 -0.346 0.000 2.583 400 V HA 0.118 4.238 4.120 0.001 0.000 0.302 400 V C 1.814 177.713 176.094 -0.325 0.000 1.033 400 V CA 2.357 64.270 62.300 -0.645 0.000 1.194 400 V CB -0.877 30.294 31.823 -1.086 0.000 0.879 400 V HN 1.105 nan 8.190 nan 0.000 0.482 401 G N 4.471 113.224 108.800 -0.078 0.000 2.179 401 G HA2 -0.310 3.651 3.960 0.001 0.000 0.220 401 G HA3 -0.310 3.651 3.960 0.001 0.000 0.220 401 G C 0.483 175.464 174.900 0.135 0.000 0.990 401 G CA 0.506 45.660 45.100 0.090 0.000 0.646 401 G HN 0.899 nan 8.290 nan 0.000 0.517 402 W N 0.612 121.891 121.300 -0.036 0.000 2.358 402 W HA -0.009 4.652 4.660 0.001 0.000 0.303 402 W C 2.436 178.922 176.519 -0.056 0.000 1.208 402 W CA 2.386 59.682 57.345 -0.082 0.000 1.274 402 W CB -0.502 28.876 29.460 -0.137 0.000 1.138 402 W HN 0.305 nan 8.180 nan 0.000 0.515 403 C N 0.099 119.535 119.300 0.227 0.000 2.413 403 C HA -0.216 4.245 4.460 0.001 0.000 0.277 403 C C 2.743 177.662 174.990 -0.118 0.000 1.265 403 C CA 1.630 60.657 59.018 0.014 0.000 1.752 403 C CB -1.284 26.575 27.740 0.197 0.000 1.998 403 C HN 0.490 nan 8.230 nan 0.000 0.489 404 Q N 0.616 120.407 119.800 -0.015 0.000 2.046 404 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 404 Q C 2.123 178.057 176.000 -0.110 0.000 0.975 404 Q CA 1.376 57.166 55.803 -0.023 0.000 0.836 404 Q CB -0.085 28.687 28.738 0.057 0.000 0.896 404 Q HN 0.639 nan 8.270 nan 0.000 0.428 405 K N -0.153 120.153 120.400 -0.156 0.000 2.362 405 K HA -0.100 4.221 4.320 0.001 0.000 0.200 405 K C 1.594 178.012 176.600 -0.303 0.000 1.046 405 K CA 0.737 56.907 56.287 -0.195 0.000 0.952 405 K CB 0.219 32.613 32.500 -0.177 0.000 0.753 405 K HN 0.196 nan 8.250 nan 0.000 0.466 406 Q N -0.699 118.821 119.800 -0.465 0.000 2.282 406 Q HA 0.101 4.442 4.340 0.001 0.000 0.206 406 Q C 0.832 176.633 176.000 -0.331 0.000 0.878 406 Q CA 0.488 55.974 55.803 -0.529 0.000 0.944 406 Q CB 1.354 29.473 28.738 -1.032 0.000 1.100 406 Q HN 0.462 nan 8.270 nan 0.000 0.509 407 G N 1.913 110.576 108.800 -0.228 0.000 2.168 407 G HA2 -0.309 3.651 3.960 0.001 0.000 0.257 407 G HA3 -0.309 3.651 3.960 0.001 0.000 0.257 407 G C 0.048 174.873 174.900 -0.126 0.000 0.997 407 G CA 0.571 45.585 45.100 -0.143 0.000 0.708 407 G HN 0.238 nan 8.290 nan 0.000 0.520 408 K N 0.871 121.175 120.400 -0.159 0.000 2.098 408 K HA 0.519 4.839 4.320 0.001 0.000 0.258 408 K C -2.068 174.512 176.600 -0.034 0.000 0.973 408 K CA -1.746 54.486 56.287 -0.093 0.000 0.898 408 K CB 1.659 34.097 32.500 -0.103 0.000 1.057 408 K HN 0.082 nan 8.250 nan 0.000 0.447 409 P HA 0.160 nan 4.420 nan 0.000 0.277 409 P C -1.281 176.027 177.300 0.013 0.000 1.240 409 P CA -0.594 62.505 63.100 -0.003 0.000 0.798 409 P CB 0.727 32.420 31.700 -0.012 0.000 0.979 410 L N 1.569 122.783 121.223 -0.014 0.000 2.362 410 L HA 0.438 4.779 4.340 0.001 0.000 0.275 410 L C -0.448 176.335 176.870 -0.145 0.000 0.998 410 L CA -0.083 54.731 54.840 -0.044 0.000 0.820 410 L CB 1.690 43.723 42.059 -0.043 0.000 1.270 410 L HN 0.245 nan 8.230 nan 0.000 0.415 411 T N 7.154 121.619 114.554 -0.149 0.000 2.723 411 T HA 0.369 4.720 4.350 0.001 0.000 0.297 411 T C -2.408 172.087 174.700 -0.342 0.000 0.925 411 T CA -0.804 61.185 62.100 -0.186 0.000 1.030 411 T CB 0.366 69.153 68.868 -0.136 0.000 0.905 411 T HN 0.491 nan 8.240 nan 0.000 0.502 412 P HA 0.261 nan 4.420 nan 0.000 0.274 412 P C -2.736 174.322 177.300 -0.404 0.000 1.260 412 P CA -1.762 60.828 63.100 -0.849 0.000 0.793 412 P CB -0.485 30.759 31.700 -0.760 0.000 1.048 413 P HA 0.052 nan 4.420 nan 0.000 0.266 413 P C 0.087 177.308 177.300 -0.131 0.000 1.195 413 P CA 0.253 63.260 63.100 -0.155 0.000 0.768 413 P CB 0.085 31.706 31.700 -0.132 0.000 0.838 414 Q N 2.562 122.096 119.800 -0.443 0.000 2.310 414 Q HA -0.117 4.224 4.340 0.001 0.000 0.315 414 Q C -0.049 175.750 176.000 -0.335 0.000 1.081 414 Q CA 0.542 55.913 55.803 -0.721 0.000 0.981 414 Q CB -0.244 27.435 28.738 -1.765 0.000 1.184 414 Q HN 0.459 nan 8.270 nan 0.000 0.389 415 D N 1.987 122.263 120.400 -0.206 0.000 2.737 415 D HA -0.286 4.355 4.640 0.001 0.000 0.233 415 D C -0.909 175.373 176.300 -0.030 0.000 1.155 415 D CA 0.860 54.796 54.000 -0.106 0.000 0.667 415 D CB -1.744 38.977 40.800 -0.132 0.000 1.060 415 D HN 0.497 nan 8.370 nan 0.000 0.427 416 Y N 1.368 121.609 120.300 -0.099 0.000 2.544 416 Y HA 0.241 4.792 4.550 0.002 0.000 0.330 416 Y C -1.671 174.222 175.900 -0.012 0.000 1.136 416 Y CA -1.843 56.235 58.100 -0.037 0.000 1.417 416 Y CB 0.677 39.115 38.460 -0.035 0.000 1.229 416 Y HN -0.106 nan 8.280 nan 0.000 0.532 417 P HA 0.000 nan 4.420 nan 0.000 0.262 417 P C -0.691 176.491 177.300 -0.197 0.000 1.199 417 P CA 0.430 63.348 63.100 -0.303 0.000 0.763 417 P CB 0.439 31.933 31.700 -0.343 0.000 0.790 418 D N 3.786 124.162 120.400 -0.040 0.000 3.241 418 D HA -0.099 4.542 4.640 0.001 0.000 0.248 418 D C -1.618 174.765 176.300 0.139 0.000 1.093 418 D CA -0.005 54.017 54.000 0.035 0.000 0.940 418 D CB -0.916 39.894 40.800 0.018 0.000 0.980 418 D HN 0.203 nan 8.370 nan 0.000 0.421 419 P HA -0.068 nan 4.420 nan 0.000 0.218 419 P C 1.006 178.378 177.300 0.120 0.000 1.149 419 P CA 1.158 64.347 63.100 0.149 0.000 0.817 419 P CB 0.218 31.961 31.700 0.073 0.000 0.785 420 D N -1.871 118.580 120.400 0.085 0.000 2.348 420 D HA -0.025 4.616 4.640 0.001 0.000 0.211 420 D C 1.206 177.556 176.300 0.083 0.000 0.998 420 D CA 0.429 54.469 54.000 0.067 0.000 0.873 420 D CB -0.402 40.421 40.800 0.038 0.000 0.925 420 D HN -0.045 nan 8.370 nan 0.000 0.524 421 N N 0.059 118.822 118.700 0.104 0.000 2.322 421 N HA -0.024 4.717 4.740 0.001 0.000 0.194 421 N C -0.197 175.377 175.510 0.105 0.000 1.126 421 N CA -0.170 52.933 53.050 0.089 0.000 0.845 421 N CB 0.047 38.575 38.487 0.068 0.000 0.976 421 N HN 0.215 nan 8.380 nan 0.000 0.475 422 F N 2.126 122.075 119.950 -0.001 0.000 2.612 422 F HA -0.056 4.472 4.527 0.001 0.000 0.389 422 F C 0.389 176.108 175.800 -0.136 0.000 1.055 422 F CA -0.178 57.743 58.000 -0.131 0.000 1.232 422 F CB 0.406 39.178 39.000 -0.378 0.000 1.044 422 F HN -0.024 nan 8.300 nan 0.000 0.560 423 C N 7.878 126.590 119.300 -0.979 0.000 2.446 423 C HA 0.275 4.736 4.460 0.001 0.000 0.329 423 C C 0.954 175.513 174.990 -0.719 0.000 1.166 423 C CA -1.144 57.547 59.018 -0.545 0.000 1.341 423 C CB -0.519 27.098 27.740 -0.205 0.000 1.970 423 C HN 1.155 nan 8.230 nan 0.000 0.452 424 W N 2.119 123.188 121.300 -0.385 0.000 2.333 424 W HA -0.097 4.564 4.660 0.002 0.000 0.316 424 W C 2.325 178.806 176.519 -0.063 0.000 1.215 424 W CA 1.900 59.173 57.345 -0.120 0.000 1.278 424 W CB 0.078 29.595 29.460 0.094 0.000 1.154 424 W HN 0.861 nan 8.180 nan 0.000 0.486 425 E N 0.474 120.801 120.200 0.212 0.000 2.097 425 E HA -0.299 4.051 4.350 0.001 0.000 0.196 425 E C 2.221 178.869 176.600 0.080 0.000 1.000 425 E CA 1.264 57.736 56.400 0.119 0.000 0.804 425 E CB -0.154 29.588 29.700 0.070 0.000 0.740 425 E HN 0.025 nan 8.360 nan 0.000 0.454 426 K N -0.111 120.306 120.400 0.027 0.000 2.062 426 K HA -0.146 4.175 4.320 0.001 0.000 0.205 426 K C 2.093 178.735 176.600 0.070 0.000 1.051 426 K CA 0.960 57.261 56.287 0.024 0.000 0.941 426 K CB -0.449 32.045 32.500 -0.009 0.000 0.719 426 K HN 0.220 nan 8.250 nan 0.000 0.440 427 Y N 1.277 121.511 120.300 -0.109 0.000 2.200 427 Y HA -0.199 4.352 4.550 0.001 0.000 0.290 427 Y C 1.915 177.888 175.900 0.122 0.000 1.137 427 Y CA 0.996 59.077 58.100 -0.032 0.000 1.163 427 Y CB -0.233 38.077 38.460 -0.250 0.000 0.988 427 Y HN -0.063 nan 8.280 nan 0.000 0.518 428 L N 0.758 122.102 121.223 0.202 0.000 2.042 428 L HA -0.227 4.114 4.340 0.001 0.000 0.210 428 L C 2.498 179.371 176.870 0.004 0.000 1.076 428 L CA 2.051 56.955 54.840 0.107 0.000 0.749 428 L CB -1.246 40.905 42.059 0.153 0.000 0.893 428 L HN 0.351 nan 8.230 nan 0.000 0.432 429 E N -0.423 119.789 120.200 0.019 0.000 2.047 429 E HA -0.237 4.114 4.350 0.001 0.000 0.191 429 E C 1.989 178.577 176.600 -0.019 0.000 0.987 429 E CA 1.127 57.528 56.400 0.002 0.000 0.799 429 E CB 0.031 29.740 29.700 0.015 0.000 0.752 429 E HN 0.694 nan 8.360 nan 0.000 0.449 430 E N -0.258 119.930 120.200 -0.021 0.000 2.338 430 E HA -0.135 4.215 4.350 0.001 0.000 0.197 430 E C 1.465 178.022 176.600 -0.072 0.000 1.007 430 E CA 1.556 57.942 56.400 -0.023 0.000 0.849 430 E CB -0.121 29.596 29.700 0.028 0.000 0.774 430 E HN 0.208 nan 8.360 nan 0.000 0.506 431 T N -3.527 110.941 114.554 -0.143 0.000 3.054 431 T HA 0.351 4.702 4.350 0.001 0.000 0.255 431 T C 1.420 176.067 174.700 -0.088 0.000 1.035 431 T CA 0.067 62.069 62.100 -0.164 0.000 0.941 431 T CB 0.533 69.196 68.868 -0.341 0.000 1.026 431 T HN 0.344 nan 8.240 nan 0.000 0.533 432 G N 1.393 110.157 108.800 -0.060 0.000 2.283 432 G HA2 0.007 3.968 3.960 0.001 0.000 0.280 432 G HA3 0.007 3.968 3.960 0.001 0.000 0.280 432 G C 0.202 175.082 174.900 -0.034 0.000 1.029 432 G CA 0.081 45.159 45.100 -0.036 0.000 0.840 432 G HN 1.194 nan 8.290 nan 0.000 0.505 433 A N -0.846 121.952 122.820 -0.037 0.000 2.330 433 A HA 0.934 5.255 4.320 0.001 0.000 0.329 433 A C 0.350 177.921 177.584 -0.021 0.000 1.135 433 A CA 0.264 52.286 52.037 -0.025 0.000 0.817 433 A CB 1.522 20.515 19.000 -0.011 0.000 1.269 433 A HN 0.898 nan 8.150 nan 0.000 0.469 434 S N -0.088 115.588 115.700 -0.039 0.000 2.578 434 S HA 0.674 5.145 4.470 0.001 0.000 0.301 434 S C 0.205 174.740 174.600 -0.107 0.000 1.091 434 S CA -0.152 58.008 58.200 -0.066 0.000 1.032 434 S CB 1.656 64.812 63.200 -0.073 0.000 1.064 434 S HN 1.308 nan 8.310 nan 0.000 0.508 435 A N 1.866 124.596 122.820 -0.151 0.000 2.440 435 A HA 0.443 4.764 4.320 0.001 0.000 0.251 435 A C 0.178 177.618 177.584 -0.240 0.000 1.089 435 A CA -0.423 51.479 52.037 -0.224 0.000 0.779 435 A CB -0.174 18.671 19.000 -0.259 0.000 1.022 435 A HN 0.677 nan 8.150 nan 0.000 0.492 436 V N 4.977 124.719 119.914 -0.286 0.000 2.644 436 V HA 0.047 4.168 4.120 0.001 0.000 0.305 436 V C -1.836 174.014 176.094 -0.406 0.000 1.053 436 V CA -0.433 61.571 62.300 -0.493 0.000 1.186 436 V CB -0.011 31.371 31.823 -0.735 0.000 0.895 436 V HN 0.800 nan 8.190 nan 0.000 0.490 437 P HA 0.159 nan 4.420 nan 0.000 0.271 437 P C 1.059 178.069 177.300 -0.483 0.000 1.218 437 P CA -0.092 62.676 63.100 -0.554 0.000 0.780 437 P CB 0.453 31.644 31.700 -0.849 0.000 0.901 438 T N 1.055 115.507 114.554 -0.170 0.000 2.737 438 T HA -0.163 4.188 4.350 0.001 0.000 0.269 438 T C 1.258 176.037 174.700 0.132 0.000 1.040 438 T CA 1.418 63.542 62.100 0.040 0.000 1.142 438 T CB -0.546 68.356 68.868 0.058 0.000 0.861 438 T HN 0.651 nan 8.240 nan 0.000 0.456 439 W N 1.261 122.630 121.300 0.115 0.000 2.825 439 W HA 0.404 5.065 4.660 0.002 0.000 0.243 439 W C 1.873 178.445 176.519 0.089 0.000 1.293 439 W CA 0.277 57.680 57.345 0.097 0.000 1.403 439 W CB -0.642 28.847 29.460 0.048 0.000 1.134 439 W HN 0.240 nan 8.180 nan 0.000 0.666 440 A N 1.074 123.627 122.820 -0.444 0.000 1.975 440 A HA 0.079 4.400 4.320 0.001 0.000 0.215 440 A C 0.500 178.060 177.584 -0.039 0.000 1.170 440 A CA 0.117 51.880 52.037 -0.457 0.000 0.656 440 A CB -1.109 17.168 19.000 -1.205 0.000 0.821 440 A HN 0.146 nan 8.150 nan 0.000 0.449 441 F N 1.903 121.872 119.950 0.032 0.000 2.502 441 F HA 0.241 4.768 4.527 0.001 0.000 0.371 441 F C 0.724 176.615 175.800 0.151 0.000 1.083 441 F CA 0.026 58.120 58.000 0.156 0.000 1.174 441 F CB 0.572 39.616 39.000 0.072 0.000 1.096 441 F HN -0.069 nan 8.300 nan 0.000 0.545 442 K N 2.487 123.057 120.400 0.284 0.000 2.106 442 K HA 0.574 4.894 4.320 0.001 0.000 0.246 442 K C -0.695 176.005 176.600 0.166 0.000 0.987 442 K CA -0.854 55.559 56.287 0.210 0.000 0.904 442 K CB 1.886 34.492 32.500 0.175 0.000 1.071 442 K HN 0.244 nan 8.250 nan 0.000 0.453 443 V N 1.663 121.662 119.914 0.141 0.000 2.406 443 V HA 0.340 4.461 4.120 0.001 0.000 0.272 443 V C 0.567 176.718 176.094 0.096 0.000 1.043 443 V CA -0.796 61.575 62.300 0.118 0.000 0.915 443 V CB 0.748 32.642 31.823 0.119 0.000 0.988 443 V HN 0.531 nan 8.190 nan 0.000 0.466 444 R N 6.437 126.980 120.500 0.072 0.000 2.221 444 R HA 0.402 4.743 4.340 0.001 0.000 0.327 444 R C -2.300 174.101 176.300 0.168 0.000 1.033 444 R CA -1.622 54.522 56.100 0.073 0.000 0.887 444 R CB 1.192 31.460 30.300 -0.053 0.000 1.057 444 R HN 0.561 nan 8.270 nan 0.000 0.455 445 P HA 0.155 nan 4.420 nan 0.000 0.269 445 P C -2.627 174.765 177.300 0.153 0.000 1.209 445 P CA -1.196 61.976 63.100 0.121 0.000 0.776 445 P CB 0.228 31.977 31.700 0.081 0.000 0.876 446 P HA 0.130 nan 4.420 nan 0.000 0.274 446 P C -0.183 177.087 177.300 -0.051 0.000 1.231 446 P CA -0.032 63.005 63.100 -0.105 0.000 0.790 446 P CB 0.042 31.584 31.700 -0.263 0.000 0.951 447 H N -1.896 117.218 119.070 0.073 0.000 2.671 447 H HA 0.361 4.918 4.556 0.002 0.000 0.372 447 H C 0.095 175.437 175.328 0.023 0.000 1.227 447 H CA -0.388 55.715 56.048 0.092 0.000 1.426 447 H CB 0.003 29.920 29.762 0.258 0.000 1.480 447 H HN 0.134 nan 8.280 nan 0.000 0.611 448 S N 0.884 116.661 115.700 0.128 0.000 2.574 448 S HA 0.172 4.643 4.470 0.001 0.000 0.242 448 S C -0.597 173.994 174.600 -0.014 0.000 0.982 448 S CA -0.560 57.640 58.200 0.001 0.000 0.977 448 S CB -0.552 62.584 63.200 -0.108 0.000 0.814 448 S HN 0.401 nan 8.310 nan 0.000 0.464 449 F N 2.295 122.391 119.950 0.243 0.000 2.504 449 F HA 0.300 4.828 4.527 0.001 0.000 0.369 449 F C 0.369 176.219 175.800 0.083 0.000 1.082 449 F CA -0.313 57.700 58.000 0.021 0.000 1.216 449 F CB 0.270 39.121 39.000 -0.249 0.000 1.108 449 F HN 0.034 nan 8.300 nan 0.000 0.554 450 L N 3.961 125.290 121.223 0.177 0.000 2.325 450 L HA 0.490 4.830 4.340 0.001 0.000 0.278 450 L C -0.438 176.492 176.870 0.101 0.000 1.023 450 L CA -1.399 53.511 54.840 0.117 0.000 0.811 450 L CB 1.456 43.550 42.059 0.059 0.000 1.249 450 L HN 0.214 nan 8.230 nan 0.000 0.431 451 V N 2.827 122.785 119.914 0.074 0.000 2.843 451 V HA -0.123 3.998 4.120 0.001 0.000 0.305 451 V C 0.786 176.909 176.094 0.048 0.000 1.120 451 V CA 0.604 62.930 62.300 0.044 0.000 1.254 451 V CB -0.016 31.825 31.823 0.030 0.000 0.901 451 V HN 1.039 nan 8.190 nan 0.000 0.503 452 N N 0.185 118.913 118.700 0.047 0.000 2.980 452 N HA -0.195 4.546 4.740 0.001 0.000 0.219 452 N C 0.083 175.652 175.510 0.097 0.000 0.883 452 N CA 1.319 54.410 53.050 0.069 0.000 1.018 452 N CB -1.078 37.443 38.487 0.056 0.000 1.041 452 N HN 0.743 nan 8.380 nan 0.000 0.592 453 M N 1.254 120.914 119.600 0.100 0.000 2.248 453 M HA 0.016 4.497 4.480 0.001 0.000 0.345 453 M C 0.497 176.895 176.300 0.163 0.000 1.243 453 M CA 1.107 56.484 55.300 0.129 0.000 1.090 453 M CB 0.508 33.198 32.600 0.150 0.000 1.683 453 M HN -0.092 nan 8.290 nan 0.000 0.450 454 K N 4.645 125.160 120.400 0.192 0.000 2.156 454 K HA 0.810 5.131 4.320 0.001 0.000 0.254 454 K C -0.890 175.817 176.600 0.178 0.000 0.950 454 K CA -0.696 55.751 56.287 0.267 0.000 0.849 454 K CB 1.634 34.413 32.500 0.464 0.000 1.100 454 K HN 0.639 nan 8.250 nan 0.000 0.434 455 L N -2.022 119.348 121.223 0.245 0.000 2.816 455 L HA 0.555 4.895 4.340 0.001 0.000 0.262 455 L C -1.410 175.638 176.870 0.297 0.000 1.106 455 L CA -1.167 53.788 54.840 0.193 0.000 0.973 455 L CB 1.671 43.914 42.059 0.308 0.000 1.570 455 L HN 0.456 nan 8.230 nan 0.000 0.379 456 E N 0.298 120.623 120.200 0.209 0.000 2.195 456 E HA 0.785 5.136 4.350 0.001 0.000 0.271 456 E C -1.065 175.600 176.600 0.109 0.000 0.923 456 E CA -0.937 55.605 56.400 0.237 0.000 0.790 456 E CB 2.288 32.153 29.700 0.274 0.000 1.155 456 E HN 0.800 nan 8.360 nan 0.000 0.402 457 A N 1.942 124.855 122.820 0.154 0.000 2.520 457 A HA 0.449 4.770 4.320 0.001 0.000 0.298 457 A C -0.877 176.810 177.584 0.172 0.000 1.051 457 A CA -0.679 51.441 52.037 0.138 0.000 0.690 457 A CB 1.336 20.444 19.000 0.180 0.000 1.281 457 A HN 0.371 nan 8.150 nan 0.000 0.402 458 V N 2.312 122.271 119.914 0.076 0.000 2.508 458 V HA 0.102 4.223 4.120 0.001 0.000 0.281 458 V C 0.531 176.654 176.094 0.048 0.000 1.041 458 V CA 0.076 62.372 62.300 -0.007 0.000 1.016 458 V CB 0.884 32.679 31.823 -0.045 0.000 0.984 458 V HN 0.980 nan 8.190 nan 0.000 0.478 459 D N 3.765 124.069 120.400 -0.160 0.000 2.423 459 D HA 0.087 4.727 4.640 0.001 0.000 0.238 459 D C 1.212 177.399 176.300 -0.187 0.000 1.142 459 D CA 0.216 54.036 54.000 -0.301 0.000 0.884 459 D CB 0.703 41.157 40.800 -0.576 0.000 1.199 459 D HN 0.407 nan 8.370 nan 0.000 0.438 460 R N 2.067 122.460 120.500 -0.178 0.000 2.156 460 R HA 0.047 4.388 4.340 0.001 0.000 0.207 460 R C 1.988 178.197 176.300 -0.151 0.000 1.040 460 R CA 0.195 56.158 56.100 -0.227 0.000 1.013 460 R CB 0.006 30.071 30.300 -0.391 0.000 0.931 460 R HN 0.445 nan 8.270 nan 0.000 0.465 461 R N 0.745 121.160 120.500 -0.142 0.000 2.115 461 R HA -0.027 4.314 4.340 0.001 0.000 0.226 461 R C 0.271 176.504 176.300 -0.112 0.000 1.100 461 R CA 1.109 57.148 56.100 -0.100 0.000 0.980 461 R CB 0.164 30.412 30.300 -0.086 0.000 0.875 461 R HN -0.058 nan 8.270 nan 0.000 0.445 462 N N 0.149 118.745 118.700 -0.175 0.000 2.762 462 N HA 0.210 4.951 4.740 0.001 0.000 0.252 462 N C -2.389 173.007 175.510 -0.189 0.000 1.269 462 N CA -2.189 50.769 53.050 -0.153 0.000 0.799 462 N CB 1.801 40.177 38.487 -0.185 0.000 1.173 462 N HN -0.059 nan 8.380 nan 0.000 0.516 463 P HA -0.043 nan 4.420 nan 0.000 0.229 463 P C 0.772 177.759 177.300 -0.522 0.000 1.150 463 P CA 0.658 63.644 63.100 -0.189 0.000 0.765 463 P CB 0.305 32.020 31.700 0.026 0.000 0.783 464 A N -1.541 120.939 122.820 -0.568 0.000 2.119 464 A HA 0.021 4.342 4.320 0.001 0.000 0.216 464 A C 0.831 178.154 177.584 -0.434 0.000 1.152 464 A CA 0.740 52.275 52.037 -0.836 0.000 0.708 464 A CB -0.641 18.113 19.000 -0.410 0.000 0.805 464 A HN 0.073 nan 8.150 nan 0.000 0.460 465 L N 0.282 121.324 121.223 -0.302 0.000 2.312 465 L HA 0.476 4.817 4.340 0.001 0.000 0.281 465 L C -0.164 176.591 176.870 -0.193 0.000 1.070 465 L CA -0.362 54.354 54.840 -0.207 0.000 0.805 465 L CB 1.170 43.060 42.059 -0.282 0.000 1.174 465 L HN 0.195 nan 8.230 nan 0.000 0.434 466 I N 3.597 124.110 120.570 -0.095 0.000 2.404 466 I HA 0.493 4.664 4.170 0.001 0.000 0.293 466 I C 0.058 176.099 176.117 -0.127 0.000 0.992 466 I CA -0.718 60.516 61.300 -0.110 0.000 1.149 466 I CB 1.398 39.342 38.000 -0.094 0.000 1.315 466 I HN 0.532 nan 8.210 nan 0.000 0.446 467 R N 3.876 124.291 120.500 -0.142 0.000 2.873 467 R HA 0.629 4.970 4.340 0.001 0.000 0.264 467 R C -1.052 175.279 176.300 0.052 0.000 1.026 467 R CA -1.093 54.909 56.100 -0.164 0.000 1.002 467 R CB 2.177 32.211 30.300 -0.444 0.000 1.174 467 R HN 0.262 nan 8.270 nan 0.000 0.488 468 V N 1.608 121.513 119.914 -0.015 0.000 2.585 468 V HA 0.277 4.398 4.120 0.001 0.000 0.296 468 V C 0.238 176.487 176.094 0.258 0.000 1.035 468 V CA 0.432 62.799 62.300 0.112 0.000 1.084 468 V CB 0.893 32.583 31.823 -0.221 0.000 0.953 468 V HN 0.904 nan 8.190 nan 0.000 0.483 469 A N 4.469 127.490 122.820 0.335 0.000 2.469 469 A HA 0.886 5.207 4.320 0.001 0.000 0.299 469 A C -0.467 177.241 177.584 0.208 0.000 1.098 469 A CA -0.552 51.608 52.037 0.205 0.000 0.737 469 A CB 2.085 21.134 19.000 0.083 0.000 1.312 469 A HN 0.676 nan 8.150 nan 0.000 0.414 470 S N -0.580 115.185 115.700 0.108 0.000 2.568 470 S HA 0.539 5.010 4.470 0.001 0.000 0.293 470 S C -0.669 173.922 174.600 -0.015 0.000 1.089 470 S CA -0.493 57.781 58.200 0.124 0.000 0.945 470 S CB 1.774 65.100 63.200 0.210 0.000 1.077 470 S HN 0.700 nan 8.310 nan 0.000 0.485 471 V N 3.135 123.037 119.914 -0.020 0.000 2.370 471 V HA 0.125 4.245 4.120 0.001 0.000 0.257 471 V C 1.351 177.385 176.094 -0.100 0.000 1.064 471 V CA 0.143 62.374 62.300 -0.114 0.000 0.975 471 V CB 0.456 32.243 31.823 -0.059 0.000 1.067 471 V HN 0.947 nan 8.190 nan 0.000 0.485 472 E N 3.421 123.510 120.200 -0.185 0.000 2.152 472 E HA -0.051 4.299 4.350 0.001 0.000 0.192 472 E C 0.551 177.047 176.600 -0.172 0.000 0.983 472 E CA 1.107 57.410 56.400 -0.161 0.000 0.818 472 E CB 0.277 29.860 29.700 -0.195 0.000 0.758 472 E HN 0.806 nan 8.360 nan 0.000 0.467 473 D N -1.699 118.549 120.400 -0.252 0.000 2.639 473 D HA 0.291 4.932 4.640 0.001 0.000 0.271 473 D C -1.653 174.625 176.300 -0.037 0.000 1.254 473 D CA -0.215 53.707 54.000 -0.129 0.000 0.810 473 D CB 1.893 42.610 40.800 -0.138 0.000 1.351 473 D HN -0.075 nan 8.370 nan 0.000 0.427 474 V N -1.552 118.481 119.914 0.198 0.000 2.841 474 V HA 0.804 4.925 4.120 0.001 0.000 0.310 474 V C -0.229 176.089 176.094 0.373 0.000 1.090 474 V CA -0.570 61.924 62.300 0.324 0.000 0.930 474 V CB 1.895 33.886 31.823 0.280 0.000 1.014 474 V HN 0.570 nan 8.190 nan 0.000 0.425 475 E N 1.414 121.845 120.200 0.385 0.000 2.672 475 E HA 0.392 4.743 4.350 0.001 0.000 0.235 475 E C -0.017 176.559 176.600 -0.039 0.000 0.906 475 E CA -0.573 55.899 56.400 0.119 0.000 0.973 475 E CB 1.199 30.910 29.700 0.017 0.000 1.478 475 E HN 0.808 nan 8.360 nan 0.000 0.430 476 D N -0.275 119.997 120.400 -0.213 0.000 2.162 476 D HA -0.067 4.574 4.640 0.001 0.000 0.203 476 D C 0.858 176.793 176.300 -0.608 0.000 0.967 476 D CA 1.218 54.899 54.000 -0.532 0.000 0.840 476 D CB 0.278 40.670 40.800 -0.681 0.000 0.972 476 D HN 0.310 nan 8.370 nan 0.000 0.482 477 H N -0.661 118.455 119.070 0.077 0.000 3.233 477 H HA 0.347 4.904 4.556 0.001 0.000 0.263 477 H C 0.063 175.571 175.328 0.299 0.000 1.168 477 H CA -0.025 56.137 56.048 0.191 0.000 1.159 477 H CB 1.298 31.072 29.762 0.019 0.000 1.593 477 H HN -0.026 nan 8.280 nan 0.000 0.580 478 R N 0.888 121.646 120.500 0.431 0.000 2.795 478 R HA 0.586 4.926 4.340 0.001 0.000 0.275 478 R C -0.400 176.136 176.300 0.395 0.000 0.981 478 R CA -0.761 55.568 56.100 0.382 0.000 0.917 478 R CB 2.830 33.385 30.300 0.426 0.000 1.202 478 R HN 0.047 nan 8.270 nan 0.000 0.469 479 I N -2.373 118.247 120.570 0.084 0.000 2.846 479 I HA 0.577 4.748 4.170 0.001 0.000 0.307 479 I C -0.881 174.967 176.117 -0.449 0.000 1.053 479 I CA -1.030 60.168 61.300 -0.171 0.000 1.050 479 I CB 2.235 39.939 38.000 -0.493 0.000 1.239 479 I HN 0.350 nan 8.210 nan 0.000 0.439 480 K N 4.480 124.351 120.400 -0.882 0.000 2.213 480 K HA 0.492 4.813 4.320 0.001 0.000 0.270 480 K C -0.941 175.164 176.600 -0.825 0.000 1.002 480 K CA -0.744 54.807 56.287 -1.226 0.000 0.868 480 K CB 1.106 32.655 32.500 -1.584 0.000 1.093 480 K HN 0.521 nan 8.250 nan 0.000 0.454 481 I N 4.017 123.980 120.570 -1.011 0.000 2.365 481 I HA 0.122 4.293 4.170 0.001 0.000 0.291 481 I C -0.038 175.610 176.117 -0.781 0.000 1.004 481 I CA -0.346 60.363 61.300 -0.985 0.000 1.311 481 I CB 0.865 37.975 38.000 -1.484 0.000 1.401 481 I HN 0.690 nan 8.210 nan 0.000 0.491 482 H N 6.152 124.867 119.070 -0.591 0.000 2.529 482 H HA 0.453 5.009 4.556 0.001 0.000 0.348 482 H C -1.347 173.789 175.328 -0.319 0.000 1.079 482 H CA -0.572 55.224 56.048 -0.421 0.000 1.198 482 H CB 1.128 30.758 29.762 -0.221 0.000 1.521 482 H HN 0.232 nan 8.280 nan 0.000 0.514 483 F N 3.460 123.026 119.950 -0.639 0.000 2.377 483 F HA 0.157 4.685 4.527 0.001 0.000 0.360 483 F C 0.097 175.627 175.800 -0.450 0.000 1.147 483 F CA -0.897 56.856 58.000 -0.412 0.000 1.170 483 F CB -0.307 38.489 39.000 -0.339 0.000 1.339 483 F HN 0.574 nan 8.300 nan 0.000 0.552 484 D N 2.314 122.687 120.400 -0.046 0.000 2.772 484 D HA 0.218 4.859 4.640 0.001 0.000 0.227 484 D C 1.347 177.693 176.300 0.077 0.000 1.114 484 D CA 1.798 55.852 54.000 0.091 0.000 0.832 484 D CB 0.312 41.237 40.800 0.208 0.000 1.154 484 D HN 0.864 nan 8.370 nan 0.000 0.514 485 G N 0.956 109.804 108.800 0.080 0.000 2.195 485 G HA2 -0.275 3.686 3.960 0.001 0.000 0.246 485 G HA3 -0.275 3.686 3.960 0.001 0.000 0.246 485 G C -0.044 174.722 174.900 -0.223 0.000 0.984 485 G CA -0.166 44.888 45.100 -0.077 0.000 0.633 485 G HN 0.437 nan 8.290 nan 0.000 0.525 486 W N 0.789 122.044 121.300 -0.074 0.000 2.497 486 W HA 0.727 5.387 4.660 0.001 0.000 0.359 486 W C 1.019 177.606 176.519 0.113 0.000 1.131 486 W CA -0.180 57.148 57.345 -0.027 0.000 1.280 486 W CB 0.990 30.374 29.460 -0.127 0.000 1.319 486 W HN 0.240 nan 8.180 nan 0.000 0.626 487 S N 0.420 116.420 115.700 0.501 0.000 2.558 487 S HA -0.123 4.347 4.470 0.001 0.000 0.291 487 S C 0.812 175.675 174.600 0.438 0.000 1.306 487 S CA 0.120 58.581 58.200 0.436 0.000 1.056 487 S CB 0.190 63.642 63.200 0.420 0.000 0.836 487 S HN 0.550 nan 8.310 nan 0.000 0.504 488 H N 3.018 122.294 119.070 0.344 0.000 2.561 488 H HA 0.101 4.658 4.556 0.001 0.000 0.278 488 H C 2.015 177.455 175.328 0.187 0.000 1.014 488 H CA 1.136 57.347 56.048 0.272 0.000 1.211 488 H CB -0.200 29.605 29.762 0.070 0.000 1.365 488 H HN 0.745 nan 8.280 nan 0.000 0.594 489 G N -0.747 108.189 108.800 0.228 0.000 2.471 489 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 489 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 489 G C 0.722 175.618 174.900 -0.007 0.000 1.125 489 G CA 0.353 45.488 45.100 0.058 0.000 0.775 489 G HN 0.430 nan 8.290 nan 0.000 0.548 490 Y N 1.030 121.428 120.300 0.165 0.000 2.529 490 Y HA 0.150 4.701 4.550 0.001 0.000 0.290 490 Y C 0.473 176.479 175.900 0.177 0.000 1.177 490 Y CA -0.685 57.514 58.100 0.166 0.000 1.305 490 Y CB 0.104 38.677 38.460 0.188 0.000 1.047 490 Y HN 0.042 nan 8.280 nan 0.000 0.522 491 D N 0.909 121.441 120.400 0.219 0.000 2.414 491 D HA 0.203 4.844 4.640 0.001 0.000 0.242 491 D C -0.374 175.956 176.300 0.050 0.000 1.129 491 D CA 0.452 54.463 54.000 0.018 0.000 0.885 491 D CB 0.394 41.188 40.800 -0.010 0.000 1.198 491 D HN 0.141 nan 8.370 nan 0.000 0.437 492 F N -1.295 118.519 119.950 -0.227 0.000 2.626 492 F HA 0.658 5.186 4.527 0.001 0.000 0.311 492 F C -1.238 174.397 175.800 -0.274 0.000 1.088 492 F CA -1.573 56.330 58.000 -0.161 0.000 0.949 492 F CB 0.749 39.689 39.000 -0.099 0.000 1.322 492 F HN 0.151 nan 8.300 nan 0.000 0.461 493 W N 3.022 124.341 121.300 0.031 0.000 2.313 493 W HA 0.732 5.393 4.660 0.001 0.000 0.328 493 W C -0.584 175.964 176.519 0.048 0.000 1.197 493 W CA -0.527 56.795 57.345 -0.038 0.000 1.235 493 W CB 1.486 30.949 29.460 0.004 0.000 1.158 493 W HN 0.631 nan 8.180 nan 0.000 0.578 494 I N 2.063 122.763 120.570 0.217 0.000 2.841 494 I HA 0.137 4.308 4.170 0.001 0.000 0.298 494 I C -1.012 175.180 176.117 0.125 0.000 1.304 494 I CA -0.828 60.543 61.300 0.119 0.000 1.019 494 I CB 1.553 39.548 38.000 -0.007 0.000 1.282 494 I HN 0.210 nan 8.210 nan 0.000 0.432 495 D N 5.025 125.523 120.400 0.164 0.000 2.372 495 D HA 0.214 4.855 4.640 0.001 0.000 0.243 495 D C 0.793 177.159 176.300 0.111 0.000 1.121 495 D CA 0.204 54.322 54.000 0.196 0.000 0.898 495 D CB 1.888 42.832 40.800 0.240 0.000 1.202 495 D HN 0.644 nan 8.370 nan 0.000 0.428 496 A N 2.233 125.108 122.820 0.093 0.000 2.125 496 A HA -0.174 4.147 4.320 0.001 0.000 0.219 496 A C 1.219 178.841 177.584 0.063 0.000 1.156 496 A CA 1.163 53.181 52.037 -0.032 0.000 0.671 496 A CB -0.154 18.860 19.000 0.024 0.000 0.794 496 A HN 0.567 nan 8.150 nan 0.000 0.459 497 D N -1.813 118.659 120.400 0.120 0.000 2.340 497 D HA -0.032 4.609 4.640 0.001 0.000 0.217 497 D C 0.514 176.867 176.300 0.089 0.000 1.081 497 D CA -0.326 53.740 54.000 0.111 0.000 0.842 497 D CB -0.826 40.032 40.800 0.097 0.000 0.934 497 D HN 0.470 nan 8.370 nan 0.000 0.511 498 H N 2.259 121.333 119.070 0.006 0.000 2.886 498 H HA 0.043 4.600 4.556 0.001 0.000 0.329 498 H C -1.418 173.869 175.328 -0.068 0.000 1.044 498 H CA -0.932 55.104 56.048 -0.020 0.000 1.456 498 H CB 1.588 31.339 29.762 -0.019 0.000 1.464 498 H HN -0.087 nan 8.280 nan 0.000 0.573 499 P HA -0.079 nan 4.420 nan 0.000 0.231 499 P C 0.118 177.350 177.300 -0.114 0.000 1.158 499 P CA 0.827 63.864 63.100 -0.106 0.000 0.763 499 P CB 0.418 32.043 31.700 -0.125 0.000 0.805 500 D N 0.000 120.475 120.400 0.125 0.000 2.463 500 D HA 0.184 4.824 4.640 0.001 0.000 0.224 500 D C 0.821 176.910 176.300 -0.351 0.000 1.174 500 D CA -0.017 53.932 54.000 -0.085 0.000 0.829 500 D CB 0.150 41.028 40.800 0.130 0.000 0.993 500 D HN 0.358 nan 8.370 nan 0.000 0.497 501 I N -2.520 117.736 120.570 -0.522 0.000 2.646 501 I HA 0.548 4.718 4.170 0.001 0.000 0.299 501 I C -0.529 175.053 176.117 -0.892 0.000 1.036 501 I CA -0.702 60.305 61.300 -0.488 0.000 1.074 501 I CB 2.387 40.299 38.000 -0.148 0.000 1.258 501 I HN -0.231 nan 8.210 nan 0.000 0.430 502 H N 2.057 120.855 119.070 -0.453 0.000 3.037 502 H HA 0.465 5.022 4.556 0.001 0.000 0.355 502 H C -2.855 171.929 175.328 -0.907 0.000 1.263 502 H CA -1.519 53.956 56.048 -0.954 0.000 1.129 502 H CB 2.321 31.294 29.762 -1.314 0.000 1.861 502 H HN 0.442 nan 8.280 nan 0.000 0.546 503 P HA 0.167 nan 4.420 nan 0.000 0.274 503 P C -0.209 176.984 177.300 -0.178 0.000 1.231 503 P CA -0.382 62.435 63.100 -0.471 0.000 0.790 503 P CB 0.662 32.154 31.700 -0.346 0.000 0.951 504 A N 1.769 124.416 122.820 -0.288 0.000 2.587 504 A HA 0.348 4.669 4.320 0.001 0.000 0.235 504 A C 1.520 178.934 177.584 -0.284 0.000 1.044 504 A CA 1.137 52.806 52.037 -0.614 0.000 0.754 504 A CB -1.578 16.487 19.000 -1.558 0.000 0.968 504 A HN 0.908 nan 8.150 nan 0.000 0.509 505 G N 0.864 109.648 108.800 -0.027 0.000 2.254 505 G HA2 -0.326 3.635 3.960 0.001 0.000 0.225 505 G HA3 -0.326 3.635 3.960 0.001 0.000 0.225 505 G C 0.898 175.895 174.900 0.161 0.000 1.003 505 G CA 0.909 46.076 45.100 0.113 0.000 0.622 505 G HN 1.179 nan 8.290 nan 0.000 0.507 506 W N 1.022 122.306 121.300 -0.028 0.000 2.354 506 W HA -0.064 4.597 4.660 0.001 0.000 0.315 506 W C 2.683 179.167 176.519 -0.060 0.000 1.206 506 W CA 2.917 60.206 57.345 -0.093 0.000 1.290 506 W CB -0.692 28.667 29.460 -0.168 0.000 1.152 506 W HN 0.368 nan 8.180 nan 0.000 0.489 507 C N -0.576 118.908 119.300 0.307 0.000 2.413 507 C HA -0.236 4.225 4.460 0.001 0.000 0.276 507 C C 3.124 178.140 174.990 0.044 0.000 1.236 507 C CA 1.782 60.894 59.018 0.157 0.000 1.735 507 C CB -1.612 26.290 27.740 0.270 0.000 2.031 507 C HN 0.535 nan 8.230 nan 0.000 0.474 508 S N 0.272 116.042 115.700 0.117 0.000 2.353 508 S HA -0.215 4.256 4.470 0.001 0.000 0.222 508 S C 1.843 176.435 174.600 -0.013 0.000 1.035 508 S CA 1.821 60.072 58.200 0.085 0.000 1.025 508 S CB -0.232 63.065 63.200 0.162 0.000 0.902 508 S HN 0.675 nan 8.310 nan 0.000 0.440 509 K N 0.084 120.444 120.400 -0.068 0.000 2.217 509 K HA -0.001 4.320 4.320 0.001 0.000 0.202 509 K C 2.113 178.584 176.600 -0.215 0.000 1.051 509 K CA 1.521 57.735 56.287 -0.123 0.000 0.952 509 K CB -0.196 32.232 32.500 -0.120 0.000 0.736 509 K HN 0.674 nan 8.250 nan 0.000 0.453 510 T N -2.992 111.349 114.554 -0.354 0.000 3.081 510 T HA 0.166 4.517 4.350 0.001 0.000 0.250 510 T C 1.138 175.704 174.700 -0.223 0.000 1.100 510 T CA 0.215 62.060 62.100 -0.424 0.000 1.038 510 T CB 0.438 68.799 68.868 -0.846 0.000 0.962 510 T HN 0.243 nan 8.240 nan 0.000 0.516 511 G N 1.594 110.313 108.800 -0.135 0.000 2.291 511 G HA2 -0.203 3.758 3.960 0.001 0.000 0.271 511 G HA3 -0.203 3.758 3.960 0.001 0.000 0.271 511 G C -0.313 174.582 174.900 -0.007 0.000 1.099 511 G CA -0.014 45.054 45.100 -0.054 0.000 0.919 511 G HN 0.872 nan 8.290 nan 0.000 0.496 512 H N 0.155 119.167 119.070 -0.097 0.000 2.589 512 H HA 0.537 5.094 4.556 0.001 0.000 0.351 512 H C -2.577 172.736 175.328 -0.026 0.000 1.074 512 H CA -1.760 54.254 56.048 -0.056 0.000 1.203 512 H CB 2.422 32.153 29.762 -0.051 0.000 1.558 512 H HN 0.095 nan 8.280 nan 0.000 0.522 513 P HA 0.011 nan 4.420 nan 0.000 0.266 513 P C -0.682 176.713 177.300 0.157 0.000 1.195 513 P CA -0.247 62.865 63.100 0.020 0.000 0.768 513 P CB 0.641 32.276 31.700 -0.110 0.000 0.838 514 L N 3.384 124.637 121.223 0.049 0.000 2.322 514 L HA 0.317 4.657 4.340 0.001 0.000 0.281 514 L C -0.411 176.348 176.870 -0.184 0.000 1.014 514 L CA -0.405 54.426 54.840 -0.015 0.000 0.815 514 L CB 1.275 43.342 42.059 0.013 0.000 1.247 514 L HN 0.199 nan 8.230 nan 0.000 0.421 515 Q N 6.559 126.229 119.800 -0.217 0.000 2.295 515 Q HA 0.363 4.704 4.340 0.001 0.000 0.259 515 Q C -2.289 173.412 176.000 -0.500 0.000 0.976 515 Q CA -1.805 53.818 55.803 -0.300 0.000 0.923 515 Q CB 0.744 29.340 28.738 -0.236 0.000 1.185 515 Q HN 0.473 nan 8.270 nan 0.000 0.410 516 P HA 0.256 nan 4.420 nan 0.000 0.274 516 P C -2.445 174.474 177.300 -0.636 0.000 1.256 516 P CA -1.598 60.809 63.100 -1.154 0.000 0.795 516 P CB -0.408 30.436 31.700 -1.426 0.000 1.038 517 P HA 0.010 nan 4.420 nan 0.000 0.266 517 P C -0.144 176.980 177.300 -0.294 0.000 1.186 517 P CA 0.192 63.115 63.100 -0.295 0.000 0.767 517 P CB 0.078 31.658 31.700 -0.200 0.000 0.820 518 L N 3.000 123.981 121.223 -0.402 0.000 2.410 518 L HA 0.398 4.738 4.340 0.001 0.000 0.273 518 L C 0.957 177.617 176.870 -0.350 0.000 1.152 518 L CA 0.446 54.954 54.840 -0.554 0.000 0.855 518 L CB -0.091 41.224 42.059 -1.241 0.000 1.129 518 L HN 0.465 nan 8.230 nan 0.000 0.463 519 G N 0.000 108.648 108.800 -0.254 0.000 5.446 519 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 519 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 519 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 519 G HN 0.000 nan 8.290 nan 0.000 0.925