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 3gvu_1_A DATA FIRST_RESID 269 DATA SEQUENCE GTENLYFQSM DKWEMERTDI TMKHKLGGGQ YGEVYVGVWK KYSLTVAVKT DATA SEQUENCE LKEDTMEVEE FLKEAAVMKE IKHPNLVQLL GVCTLEPPFY IVTEYMPYGN DATA SEQUENCE LLDYLRECNR EEVTAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG DATA SEQUENCE ENHVVKVADF GLSRXXXGDT YTAXXXXKFP IKWTAPESLA YNTFSIKSDV DATA SEQUENCE WAFGVLLWEI ATYGMSPYPG IDLSQVYDLL EKGYRMEQPE GCPPKVYELM DATA SEQUENCE RACWKWSPAD RPSFAETHQA FETMFHDS 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 269 G HA2 0.000 nan 3.960 nan 0.000 0.244 269 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 269 G C 0.000 174.961 174.900 0.101 0.000 0.946 269 G CA 0.000 45.140 45.100 0.067 0.000 0.502 270 T N 1.211 115.834 114.554 0.115 0.000 2.685 270 T HA -0.116 4.229 4.350 -0.008 0.000 0.268 270 T C 2.074 176.922 174.700 0.247 0.000 1.034 270 T CA 2.140 64.349 62.100 0.180 0.000 1.149 270 T CB -0.231 68.701 68.868 0.108 0.000 0.860 270 T HN 0.333 nan 8.240 nan 0.000 0.449 271 E N 1.015 121.331 120.200 0.195 0.000 2.051 271 E HA -0.098 4.247 4.350 -0.008 0.000 0.192 271 E C 2.311 179.096 176.600 0.308 0.000 0.991 271 E CA 0.984 57.547 56.400 0.271 0.000 0.799 271 E CB -0.412 29.384 29.700 0.160 0.000 0.748 271 E HN 0.415 nan 8.360 nan 0.000 0.449 272 N N 0.804 119.617 118.700 0.188 0.000 2.188 272 N HA -0.125 4.610 4.740 -0.008 0.000 0.184 272 N C 1.827 177.397 175.510 0.101 0.000 1.018 272 N CA 0.303 53.437 53.050 0.140 0.000 0.858 272 N CB -0.454 38.086 38.487 0.089 0.000 0.989 272 N HN 0.129 nan 8.380 nan 0.000 0.426 273 L N 0.323 121.602 121.223 0.093 0.000 1.970 273 L HA -0.181 4.154 4.340 -0.008 0.000 0.212 273 L C 1.642 178.446 176.870 -0.110 0.000 1.071 273 L CA 1.916 56.756 54.840 -0.000 0.000 0.751 273 L CB -1.134 40.943 42.059 0.029 0.000 0.889 273 L HN 0.145 nan 8.230 nan 0.000 0.432 274 Y N -1.432 118.818 120.300 -0.084 0.000 2.314 274 Y HA -0.082 4.463 4.550 -0.008 0.000 0.293 274 Y C 0.671 176.143 175.900 -0.713 0.000 1.129 274 Y CA 0.568 58.464 58.100 -0.340 0.000 1.201 274 Y CB -0.037 38.237 38.460 -0.311 0.000 0.999 274 Y HN 0.049 nan 8.280 nan 0.000 0.541 275 F N 0.146 120.173 119.950 0.129 0.000 2.443 275 F HA 0.313 4.834 4.527 -0.009 0.000 0.369 275 F C 0.821 176.648 175.800 0.045 0.000 1.090 275 F CA -0.789 57.255 58.000 0.074 0.000 1.129 275 F CB 0.883 39.925 39.000 0.071 0.000 1.367 275 F HN -0.099 nan 8.300 nan 0.000 0.465 276 Q N 1.074 120.925 119.800 0.086 0.000 2.424 276 Q HA 0.106 4.441 4.340 -0.008 0.000 0.204 276 Q C 0.187 176.228 176.000 0.068 0.000 0.933 276 Q CA 0.351 56.183 55.803 0.048 0.000 0.929 276 Q CB 0.585 29.316 28.738 -0.011 0.000 1.037 276 Q HN 0.586 nan 8.270 nan 0.000 0.511 277 S N -0.895 114.865 115.700 0.100 0.000 2.579 277 S HA 0.483 4.948 4.470 -0.008 0.000 0.290 277 S C -0.695 173.975 174.600 0.117 0.000 1.123 277 S CA -0.891 57.359 58.200 0.084 0.000 0.894 277 S CB 1.316 64.546 63.200 0.050 0.000 1.095 277 S HN 0.069 nan 8.310 nan 0.000 0.450 278 M N 1.464 121.123 119.600 0.099 0.000 7.319 278 M HA -0.016 4.459 4.480 -0.008 0.000 0.107 278 M C -0.691 175.679 176.300 0.116 0.000 0.480 278 M CA 1.735 57.096 55.300 0.103 0.000 1.311 278 M CB -2.228 30.434 32.600 0.104 0.000 0.421 278 M HN 1.218 nan 8.290 nan 0.000 0.580 279 D N 0.302 120.777 120.400 0.125 0.000 2.497 279 D HA 0.527 5.162 4.640 -0.008 0.000 0.243 279 D C -0.446 175.902 176.300 0.081 0.000 1.039 279 D CA -0.664 53.400 54.000 0.106 0.000 1.052 279 D CB 0.640 41.532 40.800 0.153 0.000 1.344 279 D HN 0.604 nan 8.370 nan 0.000 0.553 280 K N -0.253 120.111 120.400 -0.060 0.000 2.790 280 K HA 0.126 4.442 4.320 -0.008 0.000 0.229 280 K C -0.054 176.376 176.600 -0.284 0.000 1.040 280 K CA -0.108 56.084 56.287 -0.158 0.000 1.211 280 K CB -0.158 32.144 32.500 -0.329 0.000 1.002 280 K HN 0.452 nan 8.250 nan 0.000 0.479 281 W N 0.885 122.206 121.300 0.035 0.000 2.907 281 W HA 0.090 4.743 4.660 -0.012 0.000 0.271 281 W C 0.704 177.249 176.519 0.043 0.000 1.253 281 W CA -0.526 56.841 57.345 0.037 0.000 1.501 281 W CB 0.552 30.020 29.460 0.015 0.000 1.047 281 W HN 0.059 nan 8.180 nan 0.000 0.610 282 E N 2.376 122.724 120.200 0.247 0.000 2.360 282 E HA 0.175 4.520 4.350 -0.008 0.000 0.269 282 E C 0.042 176.726 176.600 0.140 0.000 1.022 282 E CA 0.307 56.810 56.400 0.172 0.000 0.887 282 E CB 0.253 30.037 29.700 0.140 0.000 0.990 282 E HN 0.101 nan 8.360 nan 0.000 0.426 283 M N 1.114 120.772 119.600 0.097 0.000 2.593 283 M HA 0.537 5.012 4.480 -0.008 0.000 0.290 283 M C -0.704 175.614 176.300 0.029 0.000 1.244 283 M CA -0.901 54.439 55.300 0.067 0.000 0.857 283 M CB 1.873 34.468 32.600 -0.008 0.000 1.738 283 M HN 0.192 nan 8.290 nan 0.000 0.461 284 E N 1.379 121.599 120.200 0.032 0.000 2.338 284 E HA 0.144 4.490 4.350 -0.008 0.000 0.272 284 E C 0.757 177.335 176.600 -0.036 0.000 1.029 284 E CA -0.215 56.185 56.400 0.000 0.000 0.872 284 E CB 1.356 31.070 29.700 0.023 0.000 1.015 284 E HN 0.715 nan 8.360 nan 0.000 0.417 285 R N 1.400 121.837 120.500 -0.105 0.000 2.120 285 R HA -0.133 4.202 4.340 -0.008 0.000 0.234 285 R C 1.563 177.859 176.300 -0.007 0.000 1.123 285 R CA 1.908 57.913 56.100 -0.158 0.000 0.975 285 R CB -0.711 29.345 30.300 -0.407 0.000 0.866 285 R HN 0.474 nan 8.270 nan 0.000 0.446 286 T N -1.688 112.860 114.554 -0.009 0.000 3.113 286 T HA -0.017 4.328 4.350 -0.008 0.000 0.263 286 T C 0.865 175.599 174.700 0.057 0.000 1.143 286 T CA 0.805 62.919 62.100 0.024 0.000 1.090 286 T CB -0.090 68.784 68.868 0.011 0.000 0.922 286 T HN 0.149 nan 8.240 nan 0.000 0.521 287 D N 1.171 121.610 120.400 0.064 0.000 2.218 287 D HA 0.019 4.655 4.640 -0.008 0.000 0.204 287 D C 0.499 176.878 176.300 0.131 0.000 0.976 287 D CA 0.687 54.762 54.000 0.124 0.000 0.853 287 D CB -0.016 40.846 40.800 0.103 0.000 0.939 287 D HN 0.403 nan 8.370 nan 0.000 0.481 288 I N 1.117 121.729 120.570 0.071 0.000 2.339 288 I HA 0.119 4.285 4.170 -0.008 0.000 0.290 288 I C 0.095 176.257 176.117 0.074 0.000 0.994 288 I CA -0.251 61.092 61.300 0.072 0.000 1.191 288 I CB 1.360 39.384 38.000 0.040 0.000 1.343 288 I HN -0.348 nan 8.210 nan 0.000 0.458 289 T N 7.122 121.715 114.554 0.064 0.000 2.739 289 T HA 0.341 4.686 4.350 -0.008 0.000 0.298 289 T C 0.590 175.290 174.700 -0.001 0.000 0.929 289 T CA -0.508 61.612 62.100 0.034 0.000 1.014 289 T CB 0.274 69.163 68.868 0.035 0.000 0.914 289 T HN 0.256 nan 8.240 nan 0.000 0.509 290 M N 3.860 123.446 119.600 -0.024 0.000 2.217 290 M HA 0.266 4.742 4.480 -0.008 0.000 0.354 290 M C 1.006 177.283 176.300 -0.038 0.000 1.225 290 M CA -0.083 55.173 55.300 -0.073 0.000 1.137 290 M CB 1.033 33.542 32.600 -0.152 0.000 1.576 290 M HN 0.473 nan 8.290 nan 0.000 0.461 291 K N 1.771 122.149 120.400 -0.036 0.000 2.274 291 K HA 0.169 4.484 4.320 -0.008 0.000 0.219 291 K C 0.219 176.878 176.600 0.098 0.000 1.058 291 K CA 0.907 57.188 56.287 -0.010 0.000 0.920 291 K CB 0.263 32.710 32.500 -0.089 0.000 1.124 291 K HN 0.896 nan 8.250 nan 0.000 0.464 292 H N -1.069 118.072 119.070 0.117 0.000 3.042 292 H HA 0.406 4.957 4.556 -0.008 0.000 0.346 292 H C -1.024 174.400 175.328 0.160 0.000 1.294 292 H CA -0.973 55.163 56.048 0.147 0.000 1.141 292 H CB 0.977 30.779 29.762 0.065 0.000 1.872 292 H HN -0.172 nan 8.280 nan 0.000 0.541 293 K N 1.209 121.786 120.400 0.296 0.000 2.485 293 K HA 0.144 4.459 4.320 -0.008 0.000 0.277 293 K C -0.750 175.926 176.600 0.126 0.000 0.990 293 K CA -0.456 55.749 56.287 -0.137 0.000 0.994 293 K CB 0.327 32.672 32.500 -0.258 0.000 0.906 293 K HN 0.468 nan 8.250 nan 0.000 0.488 294 L N 3.609 124.806 121.223 -0.043 0.000 2.276 294 L HA 0.280 4.615 4.340 -0.008 0.000 0.286 294 L C 0.905 177.884 176.870 0.182 0.000 1.061 294 L CA 1.244 56.147 54.840 0.106 0.000 0.807 294 L CB 0.642 42.705 42.059 0.005 0.000 1.177 294 L HN 0.954 nan 8.230 nan 0.000 0.429 295 G N 2.994 111.913 108.800 0.198 0.000 2.143 295 G HA2 -0.140 3.816 3.960 -0.008 0.000 0.249 295 G HA3 -0.140 3.816 3.960 -0.008 0.000 0.249 295 G C 0.926 175.805 174.900 -0.035 0.000 0.981 295 G CA 0.262 45.424 45.100 0.105 0.000 0.665 295 G HN 1.687 nan 8.290 nan 0.000 0.528 296 G N -0.886 107.908 108.800 -0.010 0.000 2.321 296 G HA2 0.254 4.210 3.960 -0.008 0.000 0.287 296 G HA3 0.254 4.210 3.960 -0.008 0.000 0.287 296 G C 1.907 176.772 174.900 -0.058 0.000 1.018 296 G CA 1.210 46.289 45.100 -0.036 0.000 0.855 296 G HN 2.632 nan 8.290 nan 0.000 0.507 297 G N -1.281 107.475 108.800 -0.075 0.000 2.238 297 G HA2 -0.223 3.733 3.960 -0.008 0.000 0.217 297 G HA3 -0.223 3.733 3.960 -0.008 0.000 0.217 297 G C 1.147 175.983 174.900 -0.107 0.000 0.996 297 G CA 1.077 46.132 45.100 -0.075 0.000 0.632 297 G HN 1.745 nan 8.290 nan 0.000 0.503 298 Q N -0.419 119.258 119.800 -0.204 0.000 2.364 298 Q HA 0.100 4.435 4.340 -0.008 0.000 0.207 298 Q C 1.612 177.363 176.000 -0.415 0.000 0.970 298 Q CA 1.521 57.131 55.803 -0.323 0.000 0.888 298 Q CB -0.226 28.248 28.738 -0.439 0.000 0.951 298 Q HN 0.623 nan 8.270 nan 0.000 0.469 299 Y N 0.172 120.384 120.300 -0.146 0.000 2.507 299 Y HA 0.406 4.951 4.550 -0.008 0.000 0.254 299 Y C 1.339 177.172 175.900 -0.113 0.000 1.171 299 Y CA 0.079 58.048 58.100 -0.219 0.000 1.238 299 Y CB 0.807 39.022 38.460 -0.409 0.000 1.148 299 Y HN 0.328 nan 8.280 nan 0.000 0.525 300 G N 0.654 109.469 108.800 0.026 0.000 2.512 300 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.254 300 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.254 300 G C -0.183 174.710 174.900 -0.012 0.000 1.199 300 G CA -0.432 44.682 45.100 0.023 0.000 0.941 300 G HN 0.128 nan 8.290 nan 0.000 0.569 301 E N 0.937 121.159 120.200 0.038 0.000 2.148 301 E HA 0.421 4.767 4.350 -0.008 0.000 0.308 301 E C -0.099 176.535 176.600 0.057 0.000 1.278 301 E CA 0.157 56.590 56.400 0.055 0.000 1.368 301 E CB 0.385 30.198 29.700 0.189 0.000 1.229 301 E HN 0.494 nan 8.360 nan 0.000 0.494 302 V N 2.485 122.303 119.914 -0.159 0.000 2.540 302 V HA 0.385 4.501 4.120 -0.008 0.000 0.302 302 V C -0.709 175.190 176.094 -0.325 0.000 1.035 302 V CA -0.818 61.420 62.300 -0.103 0.000 0.873 302 V CB 1.072 32.837 31.823 -0.097 0.000 0.992 302 V HN 0.306 nan 8.190 nan 0.000 0.428 303 Y N 2.123 122.375 120.300 -0.081 0.000 2.499 303 Y HA 0.619 5.173 4.550 0.007 0.000 0.347 303 Y C 0.097 175.902 175.900 -0.158 0.000 0.987 303 Y CA -1.005 57.030 58.100 -0.108 0.000 1.044 303 Y CB 2.151 40.534 38.460 -0.128 0.000 1.245 303 Y HN 0.444 nan 8.280 nan 0.000 0.461 304 V N 2.573 122.425 119.914 -0.104 0.000 2.583 304 V HA 0.821 4.936 4.120 -0.008 0.000 0.287 304 V C 0.019 176.018 176.094 -0.159 0.000 1.051 304 V CA 0.354 62.532 62.300 -0.204 0.000 1.010 304 V CB 0.470 32.036 31.823 -0.428 0.000 0.988 304 V HN 0.881 nan 8.190 nan 0.000 0.478 305 G N 4.448 113.173 108.800 -0.124 0.000 2.733 305 G HA2 0.637 4.592 3.960 -0.008 0.000 0.288 305 G HA3 0.637 4.592 3.960 -0.008 0.000 0.288 305 G C -1.652 173.224 174.900 -0.039 0.000 1.373 305 G CA -0.618 44.435 45.100 -0.078 0.000 0.895 305 G HN 0.802 nan 8.290 nan 0.000 0.479 306 V N 0.651 120.576 119.914 0.019 0.000 2.378 306 V HA 0.309 4.424 4.120 -0.008 0.000 0.288 306 V C -0.946 175.273 176.094 0.210 0.000 1.016 306 V CA -0.836 61.517 62.300 0.088 0.000 0.840 306 V CB 1.630 33.484 31.823 0.052 0.000 0.994 306 V HN 0.693 nan 8.190 nan 0.000 0.431 307 W N 5.587 126.920 121.300 0.055 0.000 2.585 307 W HA 0.304 4.958 4.660 -0.011 0.000 0.337 307 W C 1.046 177.615 176.519 0.082 0.000 1.226 307 W CA -0.970 56.436 57.345 0.102 0.000 1.463 307 W CB 0.392 29.957 29.460 0.175 0.000 1.458 307 W HN 0.671 nan 8.180 nan 0.000 0.458 308 K N 3.411 124.047 120.400 0.392 0.000 2.057 308 K HA -0.191 4.124 4.320 -0.008 0.000 0.207 308 K C 1.902 178.490 176.600 -0.019 0.000 1.049 308 K CA 1.524 57.896 56.287 0.141 0.000 0.931 308 K CB 0.199 32.765 32.500 0.109 0.000 0.714 308 K HN 0.315 nan 8.250 nan 0.000 0.440 309 K N -0.226 120.094 120.400 -0.132 0.000 2.152 309 K HA -0.158 4.157 4.320 -0.008 0.000 0.206 309 K C 1.158 177.342 176.600 -0.694 0.000 1.048 309 K CA 1.447 57.449 56.287 -0.475 0.000 0.933 309 K CB 0.002 32.081 32.500 -0.701 0.000 0.721 309 K HN 0.218 nan 8.250 nan 0.000 0.447 310 Y N -0.163 119.938 120.300 -0.332 0.000 2.507 310 Y HA 0.190 4.736 4.550 -0.006 0.000 0.254 310 Y C 0.386 176.202 175.900 -0.140 0.000 1.171 310 Y CA -0.454 57.470 58.100 -0.292 0.000 1.238 310 Y CB 0.436 38.603 38.460 -0.488 0.000 1.148 310 Y HN -0.156 nan 8.280 nan 0.000 0.525 311 S N 1.041 116.752 115.700 0.018 0.000 3.549 311 S HA -0.220 4.245 4.470 -0.008 0.000 0.366 311 S C -0.359 174.282 174.600 0.069 0.000 1.012 311 S CA 0.447 58.672 58.200 0.042 0.000 1.141 311 S CB -1.498 61.713 63.200 0.017 0.000 0.910 311 S HN 0.369 nan 8.310 nan 0.000 0.471 312 L N 1.838 123.135 121.223 0.122 0.000 2.305 312 L HA 0.513 4.848 4.340 -0.008 0.000 0.284 312 L C 0.283 177.243 176.870 0.149 0.000 1.013 312 L CA 0.105 55.023 54.840 0.132 0.000 0.819 312 L CB 1.427 43.575 42.059 0.148 0.000 1.227 312 L HN 0.134 nan 8.230 nan 0.000 0.417 313 T N 4.890 119.483 114.554 0.066 0.000 2.888 313 T HA 0.489 4.834 4.350 -0.008 0.000 0.301 313 T C -0.076 174.668 174.700 0.073 0.000 1.001 313 T CA 0.130 62.216 62.100 -0.024 0.000 1.147 313 T CB 0.518 69.257 68.868 -0.216 0.000 0.931 313 T HN 0.605 nan 8.240 nan 0.000 0.541 314 V N -0.316 119.631 119.914 0.055 0.000 3.130 314 V HA 0.996 5.112 4.120 -0.008 0.000 0.310 314 V C -0.578 175.560 176.094 0.073 0.000 1.158 314 V CA -1.650 60.724 62.300 0.123 0.000 1.029 314 V CB 1.763 33.668 31.823 0.136 0.000 1.057 314 V HN 0.994 nan 8.190 nan 0.000 0.436 315 A N 1.507 124.378 122.820 0.086 0.000 2.317 315 A HA 0.884 5.200 4.320 -0.008 0.000 0.327 315 A C -0.658 176.913 177.584 -0.022 0.000 1.178 315 A CA -0.660 51.395 52.037 0.030 0.000 0.817 315 A CB 1.404 20.410 19.000 0.010 0.000 1.189 315 A HN 1.531 nan 8.150 nan 0.000 0.489 316 V N 2.835 122.721 119.914 -0.047 0.000 2.443 316 V HA 0.361 4.477 4.120 -0.008 0.000 0.293 316 V C -0.017 176.069 176.094 -0.013 0.000 1.021 316 V CA -0.723 61.513 62.300 -0.107 0.000 0.848 316 V CB 1.458 33.082 31.823 -0.332 0.000 0.998 316 V HN 0.934 nan 8.190 nan 0.000 0.424 317 K N 2.457 122.886 120.400 0.048 0.000 2.201 317 K HA 0.637 4.952 4.320 -0.008 0.000 0.278 317 K C -0.358 176.440 176.600 0.330 0.000 1.027 317 K CA -0.080 56.314 56.287 0.178 0.000 0.909 317 K CB 1.478 34.075 32.500 0.161 0.000 1.062 317 K HN 0.787 nan 8.250 nan 0.000 0.465 318 T N 3.148 117.898 114.554 0.327 0.000 2.916 318 T HA 0.583 4.928 4.350 -0.008 0.000 0.292 318 T C -1.880 172.890 174.700 0.116 0.000 1.064 318 T CA -0.819 61.437 62.100 0.260 0.000 1.011 318 T CB 0.970 69.931 68.868 0.155 0.000 1.152 318 T HN 0.427 nan 8.240 nan 0.000 0.510 319 L N 4.183 125.306 121.223 -0.165 0.000 2.482 319 L HA 0.517 4.852 4.340 -0.008 0.000 0.269 319 L C 0.040 176.764 176.870 -0.244 0.000 0.967 319 L CA -0.635 54.042 54.840 -0.273 0.000 0.851 319 L CB 1.383 43.030 42.059 -0.687 0.000 1.242 319 L HN 0.781 nan 8.230 nan 0.000 0.404 320 K N 2.103 122.421 120.400 -0.136 0.000 2.159 320 K HA 0.310 4.626 4.320 -0.008 0.000 0.242 320 K C 0.738 177.216 176.600 -0.203 0.000 1.043 320 K CA 0.468 56.670 56.287 -0.142 0.000 0.856 320 K CB 0.231 32.690 32.500 -0.069 0.000 1.072 320 K HN 0.576 nan 8.250 nan 0.000 0.514 321 E N 0.059 120.151 120.200 -0.180 0.000 2.150 321 E HA -0.081 4.264 4.350 -0.008 0.000 0.193 321 E C 0.946 177.475 176.600 -0.119 0.000 0.985 321 E CA 1.982 58.272 56.400 -0.184 0.000 0.814 321 E CB -0.904 28.709 29.700 -0.145 0.000 0.752 321 E HN 0.825 nan 8.360 nan 0.000 0.466 322 D N 0.473 120.825 120.400 -0.081 0.000 2.432 322 D HA 0.516 5.151 4.640 -0.008 0.000 0.265 322 D C 0.118 176.400 176.300 -0.030 0.000 1.160 322 D CA 0.139 54.111 54.000 -0.046 0.000 0.911 322 D CB 0.368 41.147 40.800 -0.034 0.000 1.052 322 D HN 0.470 nan 8.370 nan 0.000 0.508 323 T N -3.399 111.141 114.554 -0.023 0.000 2.812 323 T HA 0.557 4.902 4.350 -0.008 0.000 0.294 323 T C 0.662 175.371 174.700 0.014 0.000 1.159 323 T CA -0.673 61.426 62.100 -0.001 0.000 1.008 323 T CB 1.578 70.448 68.868 0.002 0.000 1.289 323 T HN 0.130 nan 8.240 nan 0.000 0.514 324 M N 0.787 120.401 119.600 0.023 0.000 2.494 324 M HA 0.163 4.639 4.480 -0.008 0.000 0.232 324 M C 0.616 176.943 176.300 0.045 0.000 1.137 324 M CA 0.299 55.617 55.300 0.030 0.000 1.012 324 M CB -0.084 32.531 32.600 0.025 0.000 1.567 324 M HN 0.762 nan 8.290 nan 0.000 0.486 325 E N -0.517 119.718 120.200 0.060 0.000 2.609 325 E HA 0.133 4.478 4.350 -0.008 0.000 0.208 325 E C 1.068 177.748 176.600 0.133 0.000 1.013 325 E CA -0.159 56.293 56.400 0.087 0.000 1.093 325 E CB 0.105 29.862 29.700 0.095 0.000 1.129 325 E HN 0.130 nan 8.360 nan 0.000 0.450 326 V N 1.140 121.125 119.914 0.118 0.000 2.295 326 V HA -0.291 3.824 4.120 -0.008 0.000 0.246 326 V C 2.444 178.621 176.094 0.138 0.000 1.049 326 V CA 2.383 64.779 62.300 0.161 0.000 1.024 326 V CB -0.392 31.528 31.823 0.161 0.000 0.648 326 V HN 0.404 nan 8.190 nan 0.000 0.447 327 E N -0.054 120.198 120.200 0.086 0.000 2.058 327 E HA -0.246 4.099 4.350 -0.008 0.000 0.194 327 E C 2.258 178.890 176.600 0.054 0.000 0.997 327 E CA 1.430 57.861 56.400 0.051 0.000 0.801 327 E CB -0.039 29.680 29.700 0.033 0.000 0.746 327 E HN 0.530 nan 8.360 nan 0.000 0.450 328 E N 0.003 120.244 120.200 0.068 0.000 2.110 328 E HA -0.189 4.156 4.350 -0.008 0.000 0.193 328 E C 1.842 178.476 176.600 0.056 0.000 0.988 328 E CA 0.756 57.182 56.400 0.043 0.000 0.804 328 E CB -0.425 29.297 29.700 0.037 0.000 0.745 328 E HN 0.354 nan 8.360 nan 0.000 0.458 329 F N 1.246 121.189 119.950 -0.012 0.000 2.102 329 F HA -0.154 4.369 4.527 -0.007 0.000 0.298 329 F C 2.210 177.972 175.800 -0.065 0.000 1.105 329 F CA 1.159 59.154 58.000 -0.009 0.000 1.239 329 F CB -0.100 38.937 39.000 0.062 0.000 0.991 329 F HN -0.071 nan 8.300 nan 0.000 0.474 330 L N -0.095 121.208 121.223 0.135 0.000 2.131 330 L HA -0.218 4.117 4.340 -0.008 0.000 0.210 330 L C 2.341 179.161 176.870 -0.084 0.000 1.092 330 L CA 1.359 56.186 54.840 -0.022 0.000 0.759 330 L CB -0.648 41.369 42.059 -0.069 0.000 0.903 330 L HN 0.111 nan 8.230 nan 0.000 0.435 331 K N -0.043 120.317 120.400 -0.067 0.000 2.062 331 K HA -0.206 4.110 4.320 -0.008 0.000 0.205 331 K C 2.016 178.534 176.600 -0.136 0.000 1.051 331 K CA 1.204 57.443 56.287 -0.080 0.000 0.941 331 K CB -0.034 32.435 32.500 -0.052 0.000 0.719 331 K HN 0.282 nan 8.250 nan 0.000 0.440 332 E N 0.947 121.036 120.200 -0.186 0.000 2.058 332 E HA -0.218 4.127 4.350 -0.008 0.000 0.194 332 E C 1.913 178.330 176.600 -0.304 0.000 0.997 332 E CA 1.198 57.441 56.400 -0.262 0.000 0.801 332 E CB -0.049 29.452 29.700 -0.331 0.000 0.746 332 E HN 0.297 nan 8.360 nan 0.000 0.450 333 A N 1.134 123.758 122.820 -0.328 0.000 1.902 333 A HA -0.110 4.205 4.320 -0.008 0.000 0.217 333 A C 2.398 179.816 177.584 -0.277 0.000 1.181 333 A CA 1.880 53.730 52.037 -0.311 0.000 0.623 333 A CB -0.793 18.062 19.000 -0.242 0.000 0.818 333 A HN 0.438 nan 8.150 nan 0.000 0.443 334 A N -0.695 122.005 122.820 -0.200 0.000 1.898 334 A HA 0.021 4.336 4.320 -0.008 0.000 0.216 334 A C 2.223 179.715 177.584 -0.154 0.000 1.181 334 A CA 1.710 53.657 52.037 -0.151 0.000 0.620 334 A CB -0.875 18.075 19.000 -0.084 0.000 0.819 334 A HN 0.374 nan 8.150 nan 0.000 0.442 335 V N -0.045 119.771 119.914 -0.164 0.000 2.343 335 V HA -0.294 3.821 4.120 -0.008 0.000 0.247 335 V C 2.605 178.531 176.094 -0.279 0.000 1.051 335 V CA 2.217 64.408 62.300 -0.181 0.000 1.036 335 V CB -0.646 31.044 31.823 -0.222 0.000 0.654 335 V HN 0.582 nan 8.190 nan 0.000 0.451 336 M N -0.848 118.558 119.600 -0.322 0.000 2.296 336 M HA -0.139 4.336 4.480 -0.008 0.000 0.265 336 M C 2.066 178.112 176.300 -0.424 0.000 1.064 336 M CA 1.498 56.582 55.300 -0.360 0.000 1.109 336 M CB -0.393 31.987 32.600 -0.367 0.000 1.396 336 M HN 0.225 nan 8.290 nan 0.000 0.430 337 K N 0.309 120.413 120.400 -0.494 0.000 2.362 337 K HA -0.101 4.214 4.320 -0.008 0.000 0.200 337 K C 1.285 177.807 176.600 -0.129 0.000 1.046 337 K CA 0.841 56.790 56.287 -0.564 0.000 0.952 337 K CB 0.006 32.183 32.500 -0.539 0.000 0.753 337 K HN 0.456 nan 8.250 nan 0.000 0.466 338 E N 0.683 120.835 120.200 -0.079 0.000 2.472 338 E HA 0.075 4.420 4.350 -0.008 0.000 0.196 338 E C 0.414 177.078 176.600 0.107 0.000 1.033 338 E CA 0.109 56.546 56.400 0.063 0.000 0.886 338 E CB 0.297 30.078 29.700 0.135 0.000 0.944 338 E HN 0.342 nan 8.360 nan 0.000 0.492 339 I N -1.711 118.872 120.570 0.022 0.000 2.608 339 I HA 0.561 4.727 4.170 -0.008 0.000 0.295 339 I C -0.829 175.337 176.117 0.081 0.000 1.049 339 I CA -1.123 60.257 61.300 0.132 0.000 1.063 339 I CB 2.060 40.058 38.000 -0.002 0.000 1.248 339 I HN -0.289 nan 8.210 nan 0.000 0.424 340 K N 4.596 125.048 120.400 0.086 0.000 2.589 340 K HA 0.446 4.761 4.320 -0.008 0.000 0.253 340 K C -1.945 174.475 176.600 -0.300 0.000 0.974 340 K CA -0.539 55.717 56.287 -0.052 0.000 0.835 340 K CB 1.548 34.073 32.500 0.042 0.000 1.272 340 K HN 0.938 nan 8.250 nan 0.000 0.444 341 H N 4.426 123.259 119.070 -0.395 0.000 3.094 341 H HA 0.196 4.747 4.556 -0.008 0.000 0.346 341 H C -2.436 172.734 175.328 -0.265 0.000 1.238 341 H CA -1.315 54.437 56.048 -0.494 0.000 1.209 341 H CB 2.403 31.682 29.762 -0.805 0.000 1.911 341 H HN 0.383 nan 8.280 nan 0.000 0.540 342 P HA -0.051 nan 4.420 nan 0.000 0.222 342 P C -0.044 177.209 177.300 -0.077 0.000 1.147 342 P CA 1.141 64.083 63.100 -0.264 0.000 0.790 342 P CB 0.308 31.821 31.700 -0.312 0.000 0.780 343 N N -0.970 117.824 118.700 0.156 0.000 2.328 343 N HA 0.235 4.970 4.740 -0.008 0.000 0.247 343 N C -0.297 175.231 175.510 0.030 0.000 1.165 343 N CA -0.118 52.993 53.050 0.101 0.000 0.873 343 N CB 0.214 38.761 38.487 0.100 0.000 1.125 343 N HN 0.084 nan 8.380 nan 0.000 0.513 344 L N 0.633 121.863 121.223 0.012 0.000 2.362 344 L HA 0.439 4.774 4.340 -0.008 0.000 0.275 344 L C -0.040 176.799 176.870 -0.053 0.000 0.998 344 L CA -1.158 53.649 54.840 -0.055 0.000 0.820 344 L CB 2.125 44.130 42.059 -0.090 0.000 1.270 344 L HN -0.083 nan 8.230 nan 0.000 0.415 345 V N 3.175 123.055 119.914 -0.056 0.000 2.644 345 V HA -0.072 4.043 4.120 -0.008 0.000 0.305 345 V C 0.082 176.150 176.094 -0.042 0.000 1.053 345 V CA 0.246 62.522 62.300 -0.040 0.000 1.186 345 V CB 1.274 33.081 31.823 -0.026 0.000 0.895 345 V HN 0.851 nan 8.190 nan 0.000 0.490 346 Q N 5.165 124.956 119.800 -0.015 0.000 2.278 346 Q HA 0.405 4.740 4.340 -0.008 0.000 0.257 346 Q C -0.761 175.252 176.000 0.022 0.000 0.928 346 Q CA -0.438 55.368 55.803 0.004 0.000 0.932 346 Q CB 1.428 30.187 28.738 0.034 0.000 1.221 346 Q HN 0.811 nan 8.270 nan 0.000 0.434 347 L N 4.878 126.091 121.223 -0.018 0.000 2.499 347 L HA 0.058 4.394 4.340 -0.008 0.000 0.273 347 L C -0.289 176.699 176.870 0.197 0.000 1.195 347 L CA 0.988 55.803 54.840 -0.040 0.000 0.882 347 L CB 0.293 42.150 42.059 -0.337 0.000 1.133 347 L HN 0.988 nan 8.230 nan 0.000 0.483 348 L N 4.033 125.381 121.223 0.209 0.000 2.577 348 L HA 0.512 4.848 4.340 -0.008 0.000 0.225 348 L C 0.920 178.004 176.870 0.356 0.000 1.053 348 L CA 0.387 55.428 54.840 0.335 0.000 0.866 348 L CB 0.109 42.342 42.059 0.290 0.000 1.132 348 L HN 0.830 nan 8.230 nan 0.000 0.486 349 G N -0.288 108.640 108.800 0.214 0.000 2.349 349 G HA2 0.463 4.418 3.960 -0.008 0.000 0.294 349 G HA3 0.463 4.418 3.960 -0.008 0.000 0.294 349 G C -1.921 173.048 174.900 0.116 0.000 1.380 349 G CA 0.050 45.297 45.100 0.245 0.000 0.811 349 G HN -0.120 nan 8.290 nan 0.000 0.519 350 V N -3.612 116.388 119.914 0.143 0.000 3.007 350 V HA 0.806 4.921 4.120 -0.008 0.000 0.311 350 V C -0.539 175.634 176.094 0.132 0.000 1.120 350 V CA -1.142 61.233 62.300 0.125 0.000 0.980 350 V CB 1.464 33.330 31.823 0.072 0.000 1.033 350 V HN 1.196 nan 8.190 nan 0.000 0.429 351 C N 2.712 122.112 119.300 0.168 0.000 2.291 351 C HA 0.725 5.180 4.460 -0.008 0.000 0.322 351 C C 1.205 176.314 174.990 0.198 0.000 1.205 351 C CA 0.364 59.438 59.018 0.093 0.000 1.495 351 C CB 0.021 27.687 27.740 -0.123 0.000 2.127 351 C HN 1.124 nan 8.230 nan 0.000 0.452 352 T N -1.227 113.406 114.554 0.132 0.000 3.170 352 T HA 0.066 4.411 4.350 -0.008 0.000 0.288 352 T C 0.970 175.705 174.700 0.059 0.000 0.992 352 T CA -0.002 62.098 62.100 0.000 0.000 0.909 352 T CB -0.120 68.678 68.868 -0.118 0.000 1.133 352 T HN 0.342 nan 8.240 nan 0.000 0.530 353 L N 1.381 122.701 121.223 0.162 0.000 2.095 353 L HA 0.517 4.852 4.340 -0.008 0.000 0.204 353 L C 0.386 177.391 176.870 0.225 0.000 1.080 353 L CA 1.445 56.367 54.840 0.136 0.000 0.759 353 L CB -0.236 41.867 42.059 0.073 0.000 0.914 353 L HN 0.390 nan 8.230 nan 0.000 0.439 354 E N -1.081 119.278 120.200 0.266 0.000 2.392 354 E HA 0.350 4.695 4.350 -0.008 0.000 0.279 354 E C -2.601 173.843 176.600 -0.260 0.000 0.964 354 E CA -1.975 54.480 56.400 0.091 0.000 0.777 354 E CB 1.976 31.659 29.700 -0.028 0.000 1.249 354 E HN -0.125 nan 8.360 nan 0.000 0.449 355 P HA 0.217 nan 4.420 nan 0.000 0.276 355 P C -2.548 174.462 177.300 -0.483 0.000 1.244 355 P CA -1.489 61.012 63.100 -0.998 0.000 0.801 355 P CB -0.229 30.925 31.700 -0.910 0.000 1.006 356 P HA 0.251 nan 4.420 nan 0.000 0.281 356 P C -0.731 176.335 177.300 -0.390 0.000 1.252 356 P CA -0.072 62.767 63.100 -0.435 0.000 0.778 356 P CB 0.243 31.837 31.700 -0.176 0.000 0.895 357 F N 2.213 122.043 119.950 -0.199 0.000 2.410 357 F HA 0.280 4.803 4.527 -0.005 0.000 0.334 357 F C 0.745 176.669 175.800 0.206 0.000 1.134 357 F CA 0.286 58.212 58.000 -0.123 0.000 1.227 357 F CB 0.105 38.958 39.000 -0.244 0.000 1.194 357 F HN 0.245 nan 8.300 nan 0.000 0.571 358 Y N 1.820 122.326 120.300 0.343 0.000 2.485 358 Y HA 0.615 5.155 4.550 -0.017 0.000 0.345 358 Y C -0.196 175.902 175.900 0.329 0.000 0.998 358 Y CA -2.135 56.148 58.100 0.305 0.000 1.059 358 Y CB 1.685 40.217 38.460 0.120 0.000 1.234 358 Y HN 0.310 nan 8.280 nan 0.000 0.461 359 I N 3.118 123.916 120.570 0.380 0.000 2.418 359 I HA 0.425 4.590 4.170 -0.008 0.000 0.287 359 I C -1.008 175.131 176.117 0.038 0.000 1.008 359 I CA -0.902 60.453 61.300 0.091 0.000 1.104 359 I CB 1.768 39.687 38.000 -0.135 0.000 1.264 359 I HN 0.136 nan 8.210 nan 0.000 0.438 360 V N 4.989 124.909 119.914 0.011 0.000 2.398 360 V HA 0.550 4.665 4.120 -0.008 0.000 0.286 360 V C 0.330 176.422 176.094 -0.004 0.000 1.026 360 V CA -0.370 61.916 62.300 -0.024 0.000 0.868 360 V CB 1.598 33.371 31.823 -0.084 0.000 0.982 360 V HN 0.878 nan 8.190 nan 0.000 0.443 361 T N 0.800 115.361 114.554 0.011 0.000 2.910 361 T HA 0.613 4.959 4.350 -0.008 0.000 0.287 361 T C -0.197 174.551 174.700 0.080 0.000 1.050 361 T CA -0.858 61.263 62.100 0.036 0.000 1.011 361 T CB 1.758 70.629 68.868 0.005 0.000 1.195 361 T HN 0.823 nan 8.240 nan 0.000 0.540 362 E N 0.341 120.595 120.200 0.089 0.000 2.438 362 E HA 0.060 4.405 4.350 -0.008 0.000 0.261 362 E C -1.128 175.538 176.600 0.110 0.000 1.103 362 E CA -0.707 55.760 56.400 0.111 0.000 0.959 362 E CB 0.192 29.936 29.700 0.074 0.000 0.958 362 E HN 0.666 nan 8.360 nan 0.000 0.447 363 Y N 2.464 122.770 120.300 0.010 0.000 2.320 363 Y HA 0.282 4.829 4.550 -0.005 0.000 0.334 363 Y C -0.657 175.237 175.900 -0.010 0.000 1.055 363 Y CA -1.142 56.946 58.100 -0.019 0.000 1.143 363 Y CB 1.165 39.615 38.460 -0.018 0.000 1.193 363 Y HN 0.423 nan 8.280 nan 0.000 0.477 364 M N 9.270 128.488 119.600 -0.637 0.000 2.047 364 M HA 0.250 4.726 4.480 -0.008 0.000 0.342 364 M C -1.986 173.930 176.300 -0.640 0.000 1.058 364 M CA -2.395 52.643 55.300 -0.437 0.000 0.991 364 M CB 1.228 33.688 32.600 -0.232 0.000 1.474 364 M HN 0.518 nan 8.290 nan 0.000 0.419 365 P HA -0.099 nan 4.420 nan 0.000 0.222 365 P C 0.564 177.662 177.300 -0.337 0.000 1.147 365 P CA 1.418 64.316 63.100 -0.337 0.000 0.790 365 P CB 0.022 31.662 31.700 -0.102 0.000 0.780 366 Y N -0.472 119.746 120.300 -0.135 0.000 2.493 366 Y HA 0.364 4.910 4.550 -0.007 0.000 0.275 366 Y C 1.855 177.746 175.900 -0.016 0.000 1.183 366 Y CA 0.462 58.540 58.100 -0.038 0.000 1.258 366 Y CB -0.377 38.017 38.460 -0.110 0.000 1.108 366 Y HN 0.023 nan 8.280 nan 0.000 0.521 367 G N 1.531 110.325 108.800 -0.010 0.000 2.601 367 G HA2 -0.380 3.576 3.960 -0.008 0.000 0.252 367 G HA3 -0.380 3.576 3.960 -0.008 0.000 0.252 367 G C -0.242 174.726 174.900 0.113 0.000 1.294 367 G CA -0.184 44.940 45.100 0.040 0.000 0.912 367 G HN 0.630 nan 8.290 nan 0.000 0.574 368 N N -0.333 118.501 118.700 0.222 0.000 2.525 368 N HA 0.435 5.170 4.740 -0.008 0.000 0.271 368 N C 1.284 176.933 175.510 0.232 0.000 1.194 368 N CA 0.062 53.271 53.050 0.265 0.000 0.964 368 N CB 1.242 39.964 38.487 0.391 0.000 1.126 368 N HN 0.949 nan 8.380 nan 0.000 0.452 369 L N 1.783 123.120 121.223 0.190 0.000 2.083 369 L HA -0.016 4.320 4.340 -0.008 0.000 0.209 369 L C 1.708 178.720 176.870 0.236 0.000 1.083 369 L CA 1.345 56.296 54.840 0.184 0.000 0.752 369 L CB -0.906 41.218 42.059 0.108 0.000 0.899 369 L HN 0.823 nan 8.230 nan 0.000 0.433 370 L N -0.449 120.899 121.223 0.207 0.000 1.994 370 L HA -0.213 4.123 4.340 -0.008 0.000 0.208 370 L C 2.072 179.061 176.870 0.199 0.000 1.071 370 L CA 2.020 56.979 54.840 0.198 0.000 0.745 370 L CB -1.002 41.167 42.059 0.182 0.000 0.892 370 L HN 0.304 nan 8.230 nan 0.000 0.431 371 D N -1.766 118.754 120.400 0.201 0.000 2.144 371 D HA -0.237 4.398 4.640 -0.008 0.000 0.200 371 D C 2.012 178.438 176.300 0.211 0.000 0.978 371 D CA 1.443 55.551 54.000 0.179 0.000 0.833 371 D CB -0.312 40.585 40.800 0.161 0.000 0.961 371 D HN 0.475 nan 8.370 nan 0.000 0.470 372 Y N 1.520 121.902 120.300 0.137 0.000 2.128 372 Y HA -0.200 4.345 4.550 -0.008 0.000 0.284 372 Y C 2.213 178.197 175.900 0.140 0.000 1.154 372 Y CA 1.403 59.591 58.100 0.147 0.000 1.149 372 Y CB -0.467 38.081 38.460 0.147 0.000 0.976 372 Y HN -0.097 nan 8.280 nan 0.000 0.505 373 L N -0.146 121.202 121.223 0.207 0.000 2.012 373 L HA -0.274 4.061 4.340 -0.008 0.000 0.210 373 L C 2.631 179.567 176.870 0.109 0.000 1.073 373 L CA 1.853 56.782 54.840 0.148 0.000 0.748 373 L CB -0.559 41.605 42.059 0.176 0.000 0.891 373 L HN 0.141 nan 8.230 nan 0.000 0.431 374 R N -0.094 120.469 120.500 0.104 0.000 2.120 374 R HA -0.161 4.174 4.340 -0.008 0.000 0.234 374 R C 1.759 178.066 176.300 0.012 0.000 1.123 374 R CA 1.396 57.539 56.100 0.072 0.000 0.975 374 R CB -0.148 30.204 30.300 0.087 0.000 0.866 374 R HN 0.454 nan 8.270 nan 0.000 0.446 375 E N -0.362 119.833 120.200 -0.008 0.000 2.476 375 E HA 0.015 4.360 4.350 -0.008 0.000 0.199 375 E C 0.419 176.965 176.600 -0.090 0.000 1.021 375 E CA -0.196 56.189 56.400 -0.026 0.000 0.907 375 E CB 0.431 30.145 29.700 0.023 0.000 0.974 375 E HN 0.358 nan 8.360 nan 0.000 0.489 376 C N -0.068 119.117 119.300 -0.192 0.000 2.580 376 C HA 0.587 5.043 4.460 -0.008 0.000 0.371 376 C C 0.786 175.676 174.990 -0.167 0.000 1.308 376 C CA -0.563 58.288 59.018 -0.279 0.000 2.428 376 C CB -0.607 26.797 27.740 -0.560 0.000 2.529 376 C HN 0.399 nan 8.230 nan 0.000 0.657 377 N N 1.013 119.641 118.700 -0.119 0.000 2.408 377 N HA 0.317 5.052 4.740 -0.008 0.000 0.257 377 N C 0.734 176.192 175.510 -0.087 0.000 1.064 377 N CA -0.529 52.472 53.050 -0.082 0.000 0.952 377 N CB -0.075 38.396 38.487 -0.026 0.000 1.093 377 N HN 0.833 nan 8.380 nan 0.000 0.490 378 R N 0.627 121.040 120.500 -0.145 0.000 2.307 378 R HA 0.001 4.336 4.340 -0.008 0.000 0.199 378 R C 2.300 178.564 176.300 -0.059 0.000 1.000 378 R CA 1.091 57.097 56.100 -0.156 0.000 1.023 378 R CB 0.033 30.112 30.300 -0.369 0.000 0.908 378 R HN 0.818 nan 8.270 nan 0.000 0.473 379 E N 1.786 121.961 120.200 -0.041 0.000 2.152 379 E HA -0.203 4.143 4.350 -0.008 0.000 0.192 379 E C 1.665 178.276 176.600 0.019 0.000 0.983 379 E CA 1.276 57.670 56.400 -0.010 0.000 0.818 379 E CB -0.262 29.433 29.700 -0.008 0.000 0.758 379 E HN 0.588 nan 8.360 nan 0.000 0.467 380 E N -0.381 119.838 120.200 0.033 0.000 2.102 380 E HA -0.009 4.337 4.350 -0.008 0.000 0.190 380 E C 0.362 177.004 176.600 0.070 0.000 0.971 380 E CA 0.737 57.182 56.400 0.076 0.000 0.821 380 E CB 0.466 30.232 29.700 0.111 0.000 0.777 380 E HN 0.319 nan 8.360 nan 0.000 0.460 381 V N 3.890 123.841 119.914 0.062 0.000 2.162 381 V HA 0.085 4.200 4.120 -0.008 0.000 0.255 381 V C 0.514 176.679 176.094 0.118 0.000 1.304 381 V CA 0.100 62.442 62.300 0.069 0.000 1.198 381 V CB -0.458 31.449 31.823 0.140 0.000 1.333 381 V HN 0.291 nan 8.190 nan 0.000 0.493 382 T N 0.665 115.246 114.554 0.046 0.000 2.771 382 T HA 0.530 4.876 4.350 -0.008 0.000 0.290 382 T C 1.647 176.372 174.700 0.043 0.000 1.005 382 T CA 0.121 62.255 62.100 0.057 0.000 0.944 382 T CB 1.396 70.280 68.868 0.028 0.000 1.147 382 T HN 0.409 nan 8.240 nan 0.000 0.534 383 A N -0.115 122.728 122.820 0.038 0.000 1.908 383 A HA -0.038 4.278 4.320 -0.008 0.000 0.218 383 A C 2.474 180.068 177.584 0.016 0.000 1.181 383 A CA 1.855 53.903 52.037 0.017 0.000 0.627 383 A CB -1.397 17.614 19.000 0.019 0.000 0.818 383 A HN 0.826 nan 8.150 nan 0.000 0.445 384 V N -0.222 119.711 119.914 0.030 0.000 2.407 384 V HA -0.184 3.931 4.120 -0.008 0.000 0.248 384 V C 2.407 178.527 176.094 0.044 0.000 1.055 384 V CA 2.297 64.636 62.300 0.065 0.000 1.049 384 V CB -0.331 31.543 31.823 0.085 0.000 0.662 384 V HN 0.343 nan 8.190 nan 0.000 0.455 385 V N 0.096 119.993 119.914 -0.027 0.000 2.358 385 V HA -0.230 3.885 4.120 -0.008 0.000 0.246 385 V C 2.386 178.451 176.094 -0.048 0.000 1.047 385 V CA 2.212 64.455 62.300 -0.095 0.000 1.035 385 V CB -0.591 31.030 31.823 -0.336 0.000 0.658 385 V HN 0.508 nan 8.190 nan 0.000 0.452 386 L N -0.617 120.564 121.223 -0.071 0.000 2.079 386 L HA -0.195 4.140 4.340 -0.008 0.000 0.210 386 L C 2.459 179.268 176.870 -0.102 0.000 1.081 386 L CA 1.272 56.042 54.840 -0.117 0.000 0.752 386 L CB -0.637 41.314 42.059 -0.180 0.000 0.896 386 L HN 0.351 nan 8.230 nan 0.000 0.433 387 L N -1.147 120.053 121.223 -0.037 0.000 2.056 387 L HA -0.237 4.098 4.340 -0.008 0.000 0.207 387 L C 2.491 179.328 176.870 -0.055 0.000 1.078 387 L CA 1.686 56.505 54.840 -0.034 0.000 0.749 387 L CB -0.760 41.353 42.059 0.090 0.000 0.901 387 L HN 0.164 nan 8.230 nan 0.000 0.433 388 Y N -0.086 120.139 120.300 -0.125 0.000 2.145 388 Y HA -0.241 4.305 4.550 -0.008 0.000 0.286 388 Y C 2.380 178.196 175.900 -0.139 0.000 1.145 388 Y CA 2.082 60.105 58.100 -0.128 0.000 1.148 388 Y CB -0.434 37.973 38.460 -0.088 0.000 0.981 388 Y HN 0.212 nan 8.280 nan 0.000 0.507 389 M N -0.477 118.999 119.600 -0.206 0.000 2.086 389 M HA -0.213 4.263 4.480 -0.008 0.000 0.261 389 M C 2.464 178.614 176.300 -0.251 0.000 1.067 389 M CA 1.855 56.987 55.300 -0.280 0.000 1.116 389 M CB -0.614 31.889 32.600 -0.162 0.000 1.348 389 M HN 0.378 nan 8.290 nan 0.000 0.407 390 A N -0.013 122.635 122.820 -0.286 0.000 1.902 390 A HA -0.154 4.161 4.320 -0.008 0.000 0.217 390 A C 2.173 179.453 177.584 -0.506 0.000 1.181 390 A CA 2.275 54.081 52.037 -0.386 0.000 0.623 390 A CB -1.207 17.411 19.000 -0.638 0.000 0.818 390 A HN 0.483 nan 8.150 nan 0.000 0.443 391 T N 0.172 114.372 114.554 -0.590 0.000 2.720 391 T HA -0.208 4.137 4.350 -0.008 0.000 0.268 391 T C 2.049 176.710 174.700 -0.066 0.000 1.037 391 T CA 1.802 63.700 62.100 -0.337 0.000 1.144 391 T CB -0.318 68.440 68.868 -0.183 0.000 0.864 391 T HN 0.634 nan 8.240 nan 0.000 0.444 392 Q N 0.197 119.910 119.800 -0.145 0.000 2.084 392 Q HA -0.009 4.326 4.340 -0.008 0.000 0.202 392 Q C 2.382 178.354 176.000 -0.046 0.000 0.978 392 Q CA 1.224 56.967 55.803 -0.100 0.000 0.844 392 Q CB -0.392 28.175 28.738 -0.285 0.000 0.898 392 Q HN 0.523 nan 8.270 nan 0.000 0.426 393 I N 0.711 121.252 120.570 -0.049 0.000 2.226 393 I HA -0.271 3.894 4.170 -0.008 0.000 0.245 393 I C 2.589 178.655 176.117 -0.086 0.000 1.100 393 I CA 1.305 62.602 61.300 -0.005 0.000 1.374 393 I CB -0.356 37.741 38.000 0.162 0.000 1.057 393 I HN 0.227 nan 8.210 nan 0.000 0.413 394 S N -0.838 114.837 115.700 -0.043 0.000 2.423 394 S HA -0.168 4.298 4.470 -0.008 0.000 0.231 394 S C 2.112 176.680 174.600 -0.053 0.000 1.014 394 S CA 1.418 59.532 58.200 -0.144 0.000 0.965 394 S CB -0.378 62.912 63.200 0.151 0.000 0.785 394 S HN 0.379 nan 8.310 nan 0.000 0.495 395 S N 1.624 117.364 115.700 0.066 0.000 2.371 395 S HA 0.115 4.580 4.470 -0.008 0.000 0.224 395 S C 2.191 176.599 174.600 -0.319 0.000 1.029 395 S CA 1.046 59.196 58.200 -0.083 0.000 0.978 395 S CB -0.926 62.341 63.200 0.113 0.000 0.833 395 S HN 0.786 nan 8.310 nan 0.000 0.466 396 A N 1.985 124.583 122.820 -0.370 0.000 1.883 396 A HA -0.111 4.205 4.320 -0.008 0.000 0.217 396 A C 2.213 179.537 177.584 -0.433 0.000 1.186 396 A CA 1.852 53.541 52.037 -0.580 0.000 0.624 396 A CB -0.604 18.216 19.000 -0.299 0.000 0.822 396 A HN 0.539 nan 8.150 nan 0.000 0.444 397 M N -0.862 118.434 119.600 -0.506 0.000 2.254 397 M HA -0.060 4.415 4.480 -0.008 0.000 0.265 397 M C 1.968 177.960 176.300 -0.514 0.000 1.066 397 M CA 1.485 56.322 55.300 -0.771 0.000 1.123 397 M CB -1.367 30.148 32.600 -1.808 0.000 1.388 397 M HN 0.702 nan 8.290 nan 0.000 0.425 398 E N -0.252 119.771 120.200 -0.294 0.000 2.085 398 E HA -0.261 4.085 4.350 -0.008 0.000 0.194 398 E C 2.077 178.656 176.600 -0.035 0.000 0.994 398 E CA 1.382 57.752 56.400 -0.051 0.000 0.801 398 E CB -0.237 29.425 29.700 -0.063 0.000 0.743 398 E HN 0.498 nan 8.360 nan 0.000 0.453 399 Y N 1.127 121.291 120.300 -0.227 0.000 2.145 399 Y HA -0.217 4.328 4.550 -0.008 0.000 0.286 399 Y C 1.968 177.830 175.900 -0.065 0.000 1.145 399 Y CA 1.729 59.738 58.100 -0.152 0.000 1.148 399 Y CB -0.243 38.043 38.460 -0.290 0.000 0.981 399 Y HN 0.025 nan 8.280 nan 0.000 0.507 400 L N 0.307 121.498 121.223 -0.054 0.000 1.989 400 L HA -0.255 4.080 4.340 -0.008 0.000 0.211 400 L C 2.612 179.486 176.870 0.007 0.000 1.071 400 L CA 2.053 56.887 54.840 -0.011 0.000 0.749 400 L CB -0.780 41.293 42.059 0.024 0.000 0.890 400 L HN 0.333 nan 8.230 nan 0.000 0.431 401 E N 0.663 120.876 120.200 0.022 0.000 2.097 401 E HA -0.327 4.018 4.350 -0.008 0.000 0.196 401 E C 2.227 178.820 176.600 -0.013 0.000 1.000 401 E CA 1.827 58.268 56.400 0.068 0.000 0.804 401 E CB 0.003 29.805 29.700 0.170 0.000 0.740 401 E HN 0.303 nan 8.360 nan 0.000 0.454 402 K N 0.004 120.366 120.400 -0.064 0.000 2.155 402 K HA -0.083 4.232 4.320 -0.008 0.000 0.203 402 K C 1.425 177.934 176.600 -0.151 0.000 1.052 402 K CA 0.933 57.164 56.287 -0.093 0.000 0.948 402 K CB 0.225 32.669 32.500 -0.093 0.000 0.728 402 K HN -0.068 nan 8.250 nan 0.000 0.448 403 K N 0.977 121.245 120.400 -0.221 0.000 2.417 403 K HA 0.053 4.368 4.320 -0.008 0.000 0.196 403 K C -0.164 176.248 176.600 -0.313 0.000 1.023 403 K CA 0.064 56.208 56.287 -0.238 0.000 1.122 403 K CB 0.263 32.622 32.500 -0.235 0.000 0.850 403 K HN 0.205 nan 8.250 nan 0.000 0.521 404 N N 0.406 118.975 118.700 -0.219 0.000 2.747 404 N HA -0.182 4.553 4.740 -0.008 0.000 0.249 404 N C -0.814 174.497 175.510 -0.332 0.000 1.107 404 N CA 0.840 53.745 53.050 -0.242 0.000 0.707 404 N CB -1.740 36.583 38.487 -0.273 0.000 1.054 404 N HN 0.101 nan 8.380 nan 0.000 0.555 405 F N 0.337 120.246 119.950 -0.069 0.000 2.440 405 F HA 0.644 5.167 4.527 -0.007 0.000 0.328 405 F C 1.113 176.908 175.800 -0.009 0.000 1.070 405 F CA -0.640 57.328 58.000 -0.054 0.000 1.011 405 F CB 1.060 40.013 39.000 -0.079 0.000 1.226 405 F HN -0.157 nan 8.300 nan 0.000 0.491 406 I N 1.793 122.501 120.570 0.229 0.000 2.530 406 I HA 0.201 4.367 4.170 -0.008 0.000 0.297 406 I C 0.832 177.029 176.117 0.133 0.000 1.011 406 I CA -0.532 60.874 61.300 0.178 0.000 1.107 406 I CB 1.836 39.925 38.000 0.149 0.000 1.285 406 I HN 0.653 nan 8.210 nan 0.000 0.436 407 H N 5.416 124.527 119.070 0.068 0.000 2.294 407 H HA 0.126 4.678 4.556 -0.008 0.000 0.306 407 H C 1.122 176.440 175.328 -0.016 0.000 1.065 407 H CA 1.872 57.923 56.048 0.004 0.000 1.343 407 H CB 0.473 30.239 29.762 0.006 0.000 1.396 407 H HN 0.623 nan 8.280 nan 0.000 0.506 408 R N -0.790 119.867 120.500 0.262 0.000 3.653 408 R HA -0.160 4.176 4.340 -0.008 0.000 0.485 408 R C -0.632 175.770 176.300 0.171 0.000 0.840 408 R CA 1.198 57.364 56.100 0.110 0.000 1.409 408 R CB -1.226 28.945 30.300 -0.216 0.000 2.089 408 R HN 0.386 nan 8.270 nan 0.000 0.482 409 D N 0.103 120.754 120.400 0.417 0.000 3.216 409 D HA 0.135 4.770 4.640 -0.008 0.000 0.348 409 D C -1.191 175.162 176.300 0.087 0.000 1.407 409 D CA -0.355 53.799 54.000 0.257 0.000 0.744 409 D CB 0.314 41.228 40.800 0.189 0.000 1.264 409 D HN 0.041 nan 8.370 nan 0.000 0.543 410 L N 1.603 122.786 121.223 -0.067 0.000 2.410 410 L HA 0.698 5.033 4.340 -0.008 0.000 0.273 410 L C -0.383 176.459 176.870 -0.048 0.000 1.152 410 L CA 0.379 55.051 54.840 -0.279 0.000 0.855 410 L CB 0.707 42.679 42.059 -0.144 0.000 1.129 410 L HN 0.266 nan 8.230 nan 0.000 0.463 411 A N 3.615 126.371 122.820 -0.107 0.000 2.581 411 A HA 0.615 4.930 4.320 -0.008 0.000 0.294 411 A C 0.379 177.953 177.584 -0.017 0.000 1.035 411 A CA -0.151 51.822 52.037 -0.107 0.000 0.684 411 A CB -0.065 18.517 19.000 -0.696 0.000 1.282 411 A HN 1.098 nan 8.150 nan 0.000 0.417 412 A N 1.074 123.963 122.820 0.114 0.000 1.948 412 A HA -0.183 4.132 4.320 -0.008 0.000 0.220 412 A C 1.943 179.590 177.584 0.105 0.000 1.177 412 A CA 2.232 54.341 52.037 0.119 0.000 0.636 412 A CB -0.671 18.439 19.000 0.183 0.000 0.815 412 A HN 1.315 nan 8.150 nan 0.000 0.449 413 R N -0.898 119.646 120.500 0.074 0.000 2.241 413 R HA -0.065 4.271 4.340 -0.008 0.000 0.224 413 R C 0.316 176.769 176.300 0.257 0.000 1.101 413 R CA 1.647 57.832 56.100 0.142 0.000 0.995 413 R CB -0.476 29.859 30.300 0.059 0.000 0.870 413 R HN 0.361 nan 8.270 nan 0.000 0.463 414 N N -0.208 118.516 118.700 0.041 0.000 2.235 414 N HA 0.133 4.868 4.740 -0.008 0.000 0.209 414 N C -0.895 174.475 175.510 -0.233 0.000 1.122 414 N CA -0.149 52.752 53.050 -0.249 0.000 0.845 414 N CB 0.567 38.883 38.487 -0.286 0.000 1.004 414 N HN 0.161 nan 8.380 nan 0.000 0.499 415 C N 0.555 119.853 119.300 -0.004 0.000 2.397 415 C HA 0.613 5.068 4.460 -0.008 0.000 0.343 415 C C 0.270 175.326 174.990 0.109 0.000 1.188 415 C CA -0.935 58.091 59.018 0.012 0.000 1.992 415 C CB 0.782 28.524 27.740 0.003 0.000 2.358 415 C HN 0.194 nan 8.230 nan 0.000 0.518 416 L N 1.654 122.910 121.223 0.056 0.000 2.341 416 L HA 0.788 5.123 4.340 -0.008 0.000 0.267 416 L C -0.828 176.014 176.870 -0.046 0.000 1.009 416 L CA -0.634 54.234 54.840 0.045 0.000 0.819 416 L CB 1.706 43.789 42.059 0.040 0.000 1.323 416 L HN 0.329 nan 8.230 nan 0.000 0.425 417 V N 0.782 120.647 119.914 -0.082 0.000 2.448 417 V HA 0.715 4.830 4.120 -0.008 0.000 0.295 417 V C 0.403 176.442 176.094 -0.091 0.000 1.025 417 V CA -0.393 61.800 62.300 -0.178 0.000 0.859 417 V CB 1.430 32.993 31.823 -0.432 0.000 0.988 417 V HN 0.902 nan 8.190 nan 0.000 0.431 418 G N 2.413 111.158 108.800 -0.091 0.000 2.795 418 G HA2 0.560 4.515 3.960 -0.008 0.000 0.267 418 G HA3 0.560 4.515 3.960 -0.008 0.000 0.267 418 G C -0.467 174.441 174.900 0.013 0.000 1.362 418 G CA -0.528 44.572 45.100 -0.000 0.000 1.048 418 G HN 0.526 nan 8.290 nan 0.000 0.547 419 E N -0.070 120.173 120.200 0.071 0.000 2.418 419 E HA 0.008 4.353 4.350 -0.008 0.000 0.261 419 E C 0.200 176.743 176.600 -0.095 0.000 1.070 419 E CA 0.383 56.804 56.400 0.034 0.000 0.931 419 E CB 0.220 29.963 29.700 0.072 0.000 0.954 419 E HN 0.547 nan 8.360 nan 0.000 0.439 420 N N 1.046 119.622 118.700 -0.207 0.000 2.754 420 N HA -0.245 4.490 4.740 -0.008 0.000 0.248 420 N C -0.668 174.768 175.510 -0.122 0.000 1.093 420 N CA 0.858 53.773 53.050 -0.225 0.000 0.699 420 N CB -1.622 36.832 38.487 -0.056 0.000 1.016 420 N HN 0.668 nan 8.380 nan 0.000 0.552 421 H N -4.324 114.715 119.070 -0.051 0.000 2.958 421 H HA -0.161 4.391 4.556 -0.008 0.000 0.274 421 H C -0.239 175.026 175.328 -0.104 0.000 1.184 421 H CA 0.585 56.608 56.048 -0.041 0.000 1.143 421 H CB -1.506 28.358 29.762 0.169 0.000 1.297 421 H HN 0.141 nan 8.280 nan 0.000 0.356 422 V N 1.537 121.433 119.914 -0.031 0.000 2.521 422 V HA 0.166 4.281 4.120 -0.008 0.000 0.286 422 V C 0.764 176.756 176.094 -0.170 0.000 1.034 422 V CA 0.136 62.368 62.300 -0.113 0.000 1.045 422 V CB 1.319 33.112 31.823 -0.050 0.000 0.974 422 V HN 0.140 nan 8.190 nan 0.000 0.480 423 V N 6.176 125.958 119.914 -0.220 0.000 2.604 423 V HA 0.555 4.670 4.120 -0.008 0.000 0.305 423 V C -0.127 175.893 176.094 -0.124 0.000 1.043 423 V CA -0.974 61.223 62.300 -0.172 0.000 0.888 423 V CB 2.024 33.735 31.823 -0.187 0.000 0.995 423 V HN 0.850 nan 8.190 nan 0.000 0.429 424 K N 2.720 123.069 120.400 -0.085 0.000 2.422 424 K HA 0.644 4.959 4.320 -0.008 0.000 0.251 424 K C -1.291 175.273 176.600 -0.060 0.000 0.933 424 K CA -0.862 55.386 56.287 -0.064 0.000 0.798 424 K CB 2.757 35.226 32.500 -0.052 0.000 1.238 424 K HN 0.383 nan 8.250 nan 0.000 0.428 425 V N 2.312 122.184 119.914 -0.070 0.000 2.572 425 V HA 0.306 4.421 4.120 -0.008 0.000 0.291 425 V C 0.240 176.285 176.094 -0.082 0.000 1.039 425 V CA 0.135 62.388 62.300 -0.078 0.000 1.055 425 V CB 0.838 32.613 31.823 -0.081 0.000 0.969 425 V HN 0.962 nan 8.190 nan 0.000 0.482 426 A N 3.953 126.689 122.820 -0.140 0.000 2.443 426 A HA 0.855 5.170 4.320 -0.008 0.000 0.278 426 A C -1.020 176.386 177.584 -0.297 0.000 1.252 426 A CA -0.512 51.378 52.037 -0.245 0.000 0.816 426 A CB 1.852 20.663 19.000 -0.315 0.000 1.369 426 A HN 0.676 nan 8.150 nan 0.000 0.446 427 D N -0.951 119.194 120.400 -0.425 0.000 2.365 427 D HA 0.442 5.077 4.640 -0.008 0.000 0.235 427 D C -0.953 175.200 176.300 -0.244 0.000 1.368 427 D CA -0.335 53.439 54.000 -0.377 0.000 1.001 427 D CB 0.353 40.905 40.800 -0.414 0.000 1.364 427 D HN 0.133 nan 8.370 nan 0.000 0.577 428 F N 1.674 121.637 119.950 0.023 0.000 2.789 428 F HA 0.296 4.819 4.527 -0.007 0.000 0.300 428 F C 2.118 177.915 175.800 -0.005 0.000 1.132 428 F CA 0.242 58.262 58.000 0.034 0.000 1.404 428 F CB -0.252 38.833 39.000 0.141 0.000 1.114 428 F HN 0.621 nan 8.300 nan 0.000 0.584 429 G N 1.917 110.759 108.800 0.071 0.000 2.295 429 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.287 429 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.287 429 G C 0.453 175.328 174.900 -0.042 0.000 1.055 429 G CA 0.492 45.579 45.100 -0.021 0.000 0.922 429 G HN 0.580 nan 8.290 nan 0.000 0.503 430 L N -2.723 118.456 121.223 -0.073 0.000 3.154 430 L HA 0.564 4.899 4.340 -0.008 0.000 0.266 430 L C 1.467 178.005 176.870 -0.552 0.000 1.300 430 L CA 0.321 55.071 54.840 -0.150 0.000 1.028 430 L CB -0.052 42.022 42.059 0.024 0.000 1.412 430 L HN 0.024 nan 8.230 nan 0.000 0.564 431 S N 1.128 116.369 115.700 -0.765 0.000 2.406 431 S HA -0.239 4.226 4.470 -0.008 0.000 0.242 431 S C 1.375 175.706 174.600 -0.448 0.000 1.079 431 S CA 2.682 60.337 58.200 -0.907 0.000 1.133 431 S CB -0.482 62.494 63.200 -0.374 0.000 1.005 431 S HN 0.878 nan 8.310 nan 0.000 0.443 437 D N 0.380 120.836 120.400 0.094 0.000 2.525 437 D HA 0.146 4.781 4.640 -0.008 0.000 0.229 437 D C 1.127 177.491 176.300 0.106 0.000 1.202 437 D CA 0.523 54.582 54.000 0.098 0.000 0.828 437 D CB 0.556 41.404 40.800 0.079 0.000 1.008 437 D HN 0.225 nan 8.370 nan 0.000 0.493 438 T N -0.151 114.452 114.554 0.082 0.000 2.668 438 T HA -0.109 4.236 4.350 -0.008 0.000 0.262 438 T C 0.270 174.882 174.700 -0.147 0.000 1.045 438 T CA 1.030 63.108 62.100 -0.038 0.000 1.152 438 T CB -0.303 68.436 68.868 -0.216 0.000 0.864 438 T HN 0.266 nan 8.240 nan 0.000 0.419 439 Y N 2.006 122.383 120.300 0.129 0.000 2.331 439 Y HA 0.501 5.047 4.550 -0.007 0.000 0.338 439 Y C 0.563 176.540 175.900 0.128 0.000 0.992 439 Y CA -1.047 57.139 58.100 0.143 0.000 1.121 439 Y CB 1.260 39.785 38.460 0.109 0.000 1.184 439 Y HN 0.091 nan 8.280 nan 0.000 0.469 440 T N -0.596 114.121 114.554 0.272 0.000 2.896 440 T HA 0.823 5.168 4.350 -0.008 0.000 0.297 440 T C 0.153 174.930 174.700 0.128 0.000 1.108 440 T CA -1.048 61.149 62.100 0.163 0.000 1.004 440 T CB 1.453 70.380 68.868 0.099 0.000 1.159 440 T HN 0.821 nan 8.240 nan 0.000 0.499 447 F N 2.680 122.784 119.950 0.256 0.000 2.532 447 F HA 0.651 5.173 4.527 -0.008 0.000 0.321 447 F C -2.080 173.889 175.800 0.281 0.000 1.089 447 F CA -2.987 55.197 58.000 0.306 0.000 0.926 447 F CB 2.717 41.850 39.000 0.221 0.000 1.168 447 F HN 0.265 nan 8.300 nan 0.000 0.459 448 P HA 0.148 nan 4.420 nan 0.000 0.266 448 P C 0.927 178.435 177.300 0.347 0.000 1.586 448 P CA -0.095 63.065 63.100 0.100 0.000 1.088 448 P CB 0.251 31.779 31.700 -0.287 0.000 1.584 449 I N 2.699 123.437 120.570 0.280 0.000 2.194 449 I HA -0.243 3.922 4.170 -0.008 0.000 0.246 449 I C 1.839 178.063 176.117 0.178 0.000 1.093 449 I CA 1.743 63.169 61.300 0.211 0.000 1.355 449 I CB -1.120 36.941 38.000 0.100 0.000 1.046 449 I HN 0.311 nan 8.210 nan 0.000 0.413 450 K N -0.977 119.539 120.400 0.194 0.000 2.365 450 K HA -0.133 4.182 4.320 -0.008 0.000 0.199 450 K C 1.754 178.360 176.600 0.011 0.000 1.045 450 K CA 0.802 57.089 56.287 0.000 0.000 0.962 450 K CB -0.024 32.352 32.500 -0.206 0.000 0.759 450 K HN 0.416 nan 8.250 nan 0.000 0.469 451 W N 1.219 122.642 121.300 0.205 0.000 3.220 451 W HA 0.121 4.777 4.660 -0.006 0.000 0.328 451 W C -0.161 176.553 176.519 0.325 0.000 1.205 451 W CA -0.091 57.425 57.345 0.284 0.000 1.773 451 W CB 0.449 30.030 29.460 0.202 0.000 1.086 451 W HN -0.183 nan 8.180 nan 0.000 0.622 452 T N 1.483 116.251 114.554 0.357 0.000 2.767 452 T HA 0.492 4.838 4.350 -0.008 0.000 0.288 452 T C 0.456 174.952 174.700 -0.339 0.000 0.963 452 T CA -0.344 61.834 62.100 0.131 0.000 1.019 452 T CB 1.881 70.871 68.868 0.203 0.000 0.923 452 T HN -0.017 nan 8.240 nan 0.000 0.468 453 A N 5.491 127.948 122.820 -0.604 0.000 2.507 453 A HA 0.316 4.632 4.320 -0.008 0.000 0.235 453 A C -1.052 176.019 177.584 -0.856 0.000 1.070 453 A CA -1.022 50.281 52.037 -1.224 0.000 0.768 453 A CB -0.175 18.434 19.000 -0.652 0.000 1.011 453 A HN 0.518 nan 8.150 nan 0.000 0.502 454 P HA -0.214 nan 4.420 nan 0.000 0.215 454 P C 1.370 178.455 177.300 -0.357 0.000 1.153 454 P CA 1.704 64.440 63.100 -0.606 0.000 0.853 454 P CB 0.035 30.968 31.700 -1.278 0.000 0.788 455 E N -0.129 119.801 120.200 -0.450 0.000 2.150 455 E HA -0.107 4.238 4.350 -0.008 0.000 0.193 455 E C 1.587 178.068 176.600 -0.199 0.000 0.985 455 E CA 1.486 57.770 56.400 -0.193 0.000 0.814 455 E CB -1.161 28.437 29.700 -0.171 0.000 0.752 455 E HN 0.181 nan 8.360 nan 0.000 0.466 456 S N 1.410 116.885 115.700 -0.376 0.000 2.371 456 S HA 0.037 4.502 4.470 -0.008 0.000 0.224 456 S C 2.220 176.718 174.600 -0.170 0.000 1.029 456 S CA 0.791 58.667 58.200 -0.540 0.000 0.978 456 S CB -0.294 62.304 63.200 -1.003 0.000 0.833 456 S HN 0.173 nan 8.310 nan 0.000 0.466 457 L N 1.151 122.297 121.223 -0.130 0.000 2.017 457 L HA -0.135 4.200 4.340 -0.008 0.000 0.208 457 L C 2.757 179.441 176.870 -0.309 0.000 1.073 457 L CA 1.445 56.216 54.840 -0.116 0.000 0.745 457 L CB -0.595 41.399 42.059 -0.109 0.000 0.894 457 L HN 0.359 nan 8.230 nan 0.000 0.432 458 A N -1.718 120.849 122.820 -0.421 0.000 1.975 458 A HA -0.079 4.237 4.320 -0.008 0.000 0.215 458 A C 1.413 178.526 177.584 -0.784 0.000 1.170 458 A CA 0.992 52.581 52.037 -0.745 0.000 0.656 458 A CB -0.181 18.263 19.000 -0.928 0.000 0.821 458 A HN 0.457 nan 8.150 nan 0.000 0.449 459 Y N -2.433 117.805 120.300 -0.102 0.000 2.563 459 Y HA 0.256 4.801 4.550 -0.008 0.000 0.250 459 Y C 0.764 176.654 175.900 -0.016 0.000 1.126 459 Y CA -0.533 57.533 58.100 -0.058 0.000 1.231 459 Y CB 0.223 38.650 38.460 -0.055 0.000 1.288 459 Y HN 0.348 nan 8.280 nan 0.000 0.537 460 N N 0.648 119.407 118.700 0.097 0.000 2.741 460 N HA -0.163 4.572 4.740 -0.008 0.000 0.250 460 N C -1.001 174.597 175.510 0.146 0.000 1.115 460 N CA 1.211 54.391 53.050 0.216 0.000 0.724 460 N CB -1.261 37.401 38.487 0.292 0.000 1.090 460 N HN 0.168 nan 8.380 nan 0.000 0.558 461 T N 0.871 115.402 114.554 -0.040 0.000 2.743 461 T HA 0.501 4.846 4.350 -0.008 0.000 0.293 461 T C 0.005 174.558 174.700 -0.245 0.000 0.945 461 T CA -0.052 62.030 62.100 -0.031 0.000 1.030 461 T CB 0.314 69.165 68.868 -0.028 0.000 0.912 461 T HN 0.127 nan 8.240 nan 0.000 0.483 462 F N 2.075 122.044 119.950 0.032 0.000 2.508 462 F HA 0.656 5.178 4.527 -0.007 0.000 0.325 462 F C 0.768 176.590 175.800 0.036 0.000 1.090 462 F CA -0.610 57.405 58.000 0.026 0.000 0.945 462 F CB 2.061 41.066 39.000 0.009 0.000 1.156 462 F HN 0.666 nan 8.300 nan 0.000 0.463 463 S N 1.766 117.591 115.700 0.207 0.000 2.688 463 S HA 0.398 4.864 4.470 -0.008 0.000 0.275 463 S C 0.185 174.892 174.600 0.178 0.000 1.175 463 S CA -0.737 57.552 58.200 0.150 0.000 0.818 463 S CB 1.063 64.312 63.200 0.083 0.000 1.157 463 S HN 0.543 nan 8.310 nan 0.000 0.482 464 I N 1.449 122.113 120.570 0.156 0.000 2.335 464 I HA -0.079 4.087 4.170 -0.008 0.000 0.251 464 I C 1.993 178.211 176.117 0.168 0.000 1.129 464 I CA 1.685 63.110 61.300 0.208 0.000 1.402 464 I CB -0.376 37.735 38.000 0.186 0.000 1.069 464 I HN 0.602 nan 8.210 nan 0.000 0.424 465 K N 0.290 120.746 120.400 0.094 0.000 2.148 465 K HA -0.038 4.277 4.320 -0.008 0.000 0.204 465 K C 2.314 178.993 176.600 0.132 0.000 1.050 465 K CA 1.459 57.781 56.287 0.058 0.000 0.942 465 K CB -0.824 31.694 32.500 0.029 0.000 0.724 465 K HN 0.571 nan 8.250 nan 0.000 0.446 466 S N 1.039 116.827 115.700 0.147 0.000 2.428 466 S HA -0.099 4.366 4.470 -0.008 0.000 0.230 466 S C 1.452 176.253 174.600 0.335 0.000 1.014 466 S CA 0.916 59.227 58.200 0.186 0.000 0.957 466 S CB -0.102 63.131 63.200 0.055 0.000 0.784 466 S HN 0.115 nan 8.310 nan 0.000 0.499 467 D N 1.780 122.392 120.400 0.354 0.000 2.144 467 D HA -0.030 4.606 4.640 -0.008 0.000 0.199 467 D C 2.098 178.719 176.300 0.534 0.000 0.984 467 D CA 0.931 55.209 54.000 0.464 0.000 0.834 467 D CB -0.514 40.598 40.800 0.521 0.000 0.955 467 D HN 0.326 nan 8.370 nan 0.000 0.465 468 V N 0.947 121.025 119.914 0.274 0.000 2.343 468 V HA -0.210 3.906 4.120 -0.008 0.000 0.247 468 V C 2.197 178.474 176.094 0.306 0.000 1.051 468 V CA 1.322 63.637 62.300 0.024 0.000 1.036 468 V CB -0.486 31.144 31.823 -0.322 0.000 0.654 468 V HN 0.387 nan 8.190 nan 0.000 0.451 469 W N 1.244 122.665 121.300 0.202 0.000 2.317 469 W HA -0.297 4.358 4.660 -0.008 0.000 0.318 469 W C 2.527 179.302 176.519 0.426 0.000 1.227 469 W CA 2.751 60.290 57.345 0.323 0.000 1.269 469 W CB -0.642 28.953 29.460 0.225 0.000 1.155 469 W HN 0.299 nan 8.180 nan 0.000 0.484 470 A N 0.094 123.351 122.820 0.728 0.000 1.940 470 A HA -0.259 4.056 4.320 -0.008 0.000 0.219 470 A C 1.932 179.842 177.584 0.544 0.000 1.176 470 A CA 1.735 54.169 52.037 0.661 0.000 0.631 470 A CB -1.630 17.711 19.000 0.568 0.000 0.814 470 A HN 0.389 nan 8.150 nan 0.000 0.446 471 F N 1.275 121.456 119.950 0.385 0.000 2.161 471 F HA -0.064 4.458 4.527 -0.008 0.000 0.300 471 F C 2.269 178.202 175.800 0.221 0.000 1.089 471 F CA 1.363 59.558 58.000 0.324 0.000 1.282 471 F CB -0.686 38.582 39.000 0.447 0.000 1.010 471 F HN 0.202 nan 8.300 nan 0.000 0.485 472 G N -0.073 108.785 108.800 0.096 0.000 2.440 472 G HA2 -0.234 3.722 3.960 -0.008 0.000 0.218 472 G HA3 -0.234 3.722 3.960 -0.008 0.000 0.218 472 G C 1.724 176.657 174.900 0.055 0.000 1.154 472 G CA 1.326 46.264 45.100 -0.270 0.000 0.767 472 G HN 0.344 nan 8.290 nan 0.000 0.552 473 V N 0.805 120.958 119.914 0.397 0.000 2.358 473 V HA -0.094 4.021 4.120 -0.008 0.000 0.246 473 V C 2.679 178.923 176.094 0.249 0.000 1.047 473 V CA 1.486 63.959 62.300 0.289 0.000 1.035 473 V CB -0.518 31.278 31.823 -0.044 0.000 0.658 473 V HN 0.382 nan 8.190 nan 0.000 0.452 474 L N -0.431 120.935 121.223 0.238 0.000 2.043 474 L HA -0.222 4.114 4.340 -0.008 0.000 0.212 474 L C 2.384 179.230 176.870 -0.040 0.000 1.075 474 L CA 1.770 56.702 54.840 0.153 0.000 0.752 474 L CB -0.244 41.853 42.059 0.062 0.000 0.891 474 L HN 0.349 nan 8.230 nan 0.000 0.432 475 L N -1.087 119.977 121.223 -0.265 0.000 2.083 475 L HA -0.224 4.112 4.340 -0.008 0.000 0.209 475 L C 2.040 178.893 176.870 -0.029 0.000 1.083 475 L CA 1.850 56.539 54.840 -0.251 0.000 0.752 475 L CB -0.828 41.015 42.059 -0.360 0.000 0.899 475 L HN 0.461 nan 8.230 nan 0.000 0.433 476 W N 0.769 122.013 121.300 -0.094 0.000 2.358 476 W HA -0.178 4.476 4.660 -0.008 0.000 0.303 476 W C 2.322 178.829 176.519 -0.020 0.000 1.208 476 W CA 1.978 59.313 57.345 -0.016 0.000 1.274 476 W CB 0.036 29.548 29.460 0.088 0.000 1.138 476 W HN 0.226 nan 8.180 nan 0.000 0.515 477 E N 0.202 120.603 120.200 0.335 0.000 2.058 477 E HA -0.291 4.055 4.350 -0.008 0.000 0.194 477 E C 2.078 178.660 176.600 -0.030 0.000 0.997 477 E CA 2.032 58.554 56.400 0.204 0.000 0.801 477 E CB -0.619 29.265 29.700 0.307 0.000 0.746 477 E HN 0.366 nan 8.360 nan 0.000 0.450 478 I N 1.205 121.735 120.570 -0.067 0.000 2.127 478 I HA -0.306 3.859 4.170 -0.008 0.000 0.241 478 I C 2.563 178.477 176.117 -0.339 0.000 1.075 478 I CA 1.185 62.375 61.300 -0.183 0.000 1.334 478 I CB -0.338 37.562 38.000 -0.166 0.000 1.040 478 I HN 0.093 nan 8.210 nan 0.000 0.405 479 A N 0.119 122.759 122.820 -0.301 0.000 2.024 479 A HA -0.200 4.116 4.320 -0.008 0.000 0.220 479 A C 2.135 179.475 177.584 -0.407 0.000 1.164 479 A CA 2.210 54.039 52.037 -0.346 0.000 0.643 479 A CB -0.960 17.873 19.000 -0.278 0.000 0.806 479 A HN 0.559 nan 8.150 nan 0.000 0.451 480 T N -6.630 107.641 114.554 -0.472 0.000 3.134 480 T HA 0.284 4.629 4.350 -0.008 0.000 0.260 480 T C 0.192 174.851 174.700 -0.069 0.000 1.027 480 T CA -0.010 61.857 62.100 -0.388 0.000 0.913 480 T CB -0.725 67.665 68.868 -0.797 0.000 1.046 480 T HN 0.480 nan 8.240 nan 0.000 0.553 481 Y N 1.358 121.569 120.300 -0.147 0.000 3.168 481 Y HA -0.121 4.424 4.550 -0.008 0.000 0.207 481 Y C 1.404 177.288 175.900 -0.027 0.000 1.280 481 Y CA 0.888 58.945 58.100 -0.072 0.000 1.235 481 Y CB -2.042 36.372 38.460 -0.076 0.000 1.370 481 Y HN 0.746 nan 8.280 nan 0.000 0.537 482 G N -0.655 108.198 108.800 0.087 0.000 2.142 482 G HA2 -0.319 3.637 3.960 -0.008 0.000 0.225 482 G HA3 -0.319 3.637 3.960 -0.008 0.000 0.225 482 G C 0.235 175.234 174.900 0.166 0.000 1.015 482 G CA -0.050 45.139 45.100 0.148 0.000 0.716 482 G HN 0.427 nan 8.290 nan 0.000 0.508 483 M N 0.991 120.664 119.600 0.123 0.000 2.248 483 M HA 0.279 4.755 4.480 -0.008 0.000 0.337 483 M C 1.336 177.870 176.300 0.391 0.000 1.121 483 M CA 0.290 55.711 55.300 0.203 0.000 1.155 483 M CB 0.909 33.576 32.600 0.111 0.000 1.514 483 M HN 0.335 nan 8.290 nan 0.000 0.452 484 S N 4.006 119.897 115.700 0.318 0.000 2.498 484 S HA 0.236 4.701 4.470 -0.008 0.000 0.281 484 S C -2.278 172.445 174.600 0.204 0.000 1.265 484 S CA -1.429 56.936 58.200 0.276 0.000 1.071 484 S CB 0.223 63.545 63.200 0.202 0.000 0.894 484 S HN 0.302 nan 8.310 nan 0.000 0.491 485 P HA 0.145 nan 4.420 nan 0.000 0.271 485 P C -0.711 176.365 177.300 -0.373 0.000 1.233 485 P CA -0.062 62.651 63.100 -0.646 0.000 0.789 485 P CB -0.111 31.060 31.700 -0.882 0.000 0.951 486 Y N -2.520 117.453 120.300 -0.545 0.000 3.001 486 Y HA -0.174 4.371 4.550 -0.008 0.000 0.199 486 Y C -1.581 174.252 175.900 -0.110 0.000 1.320 486 Y CA -0.351 57.591 58.100 -0.264 0.000 0.974 486 Y CB -2.386 35.944 38.460 -0.217 0.000 1.291 486 Y HN 0.346 nan 8.280 nan 0.000 0.465 487 P HA 0.309 nan 4.420 nan 0.000 0.275 487 P C 1.110 178.458 177.300 0.080 0.000 1.227 487 P CA 1.104 64.259 63.100 0.091 0.000 0.781 487 P CB 1.620 33.408 31.700 0.147 0.000 0.906 488 G N 1.881 110.716 108.800 0.058 0.000 2.143 488 G HA2 -0.206 3.750 3.960 -0.008 0.000 0.249 488 G HA3 -0.206 3.750 3.960 -0.008 0.000 0.249 488 G C -0.096 174.804 174.900 -0.001 0.000 0.981 488 G CA -0.111 45.008 45.100 0.032 0.000 0.665 488 G HN 0.525 nan 8.290 nan 0.000 0.528 489 I N 0.478 121.050 120.570 0.004 0.000 2.533 489 I HA 0.316 4.481 4.170 -0.008 0.000 0.290 489 I C -0.637 175.460 176.117 -0.032 0.000 1.056 489 I CA -1.029 60.248 61.300 -0.039 0.000 1.057 489 I CB 1.886 39.859 38.000 -0.044 0.000 1.240 489 I HN -0.015 nan 8.210 nan 0.000 0.423 490 D N 4.084 124.453 120.400 -0.052 0.000 2.345 490 D HA 0.067 4.702 4.640 -0.008 0.000 0.247 490 D C 0.721 176.985 176.300 -0.060 0.000 1.108 490 D CA -0.122 53.853 54.000 -0.041 0.000 0.894 490 D CB 1.665 42.442 40.800 -0.039 0.000 1.203 490 D HN 0.393 nan 8.370 nan 0.000 0.430 491 L N 3.783 124.981 121.223 -0.041 0.000 2.046 491 L HA -0.204 4.131 4.340 -0.008 0.000 0.208 491 L C 2.365 179.199 176.870 -0.059 0.000 1.077 491 L CA 2.090 56.899 54.840 -0.052 0.000 0.747 491 L CB -0.833 41.218 42.059 -0.013 0.000 0.896 491 L HN 0.562 nan 8.230 nan 0.000 0.432 492 S N -1.816 113.858 115.700 -0.043 0.000 2.500 492 S HA -0.190 4.275 4.470 -0.008 0.000 0.239 492 S C 1.601 176.175 174.600 -0.042 0.000 0.989 492 S CA 1.042 59.218 58.200 -0.040 0.000 0.951 492 S CB -0.475 62.705 63.200 -0.033 0.000 0.759 492 S HN 0.703 nan 8.310 nan 0.000 0.523 493 Q N -0.038 119.725 119.800 -0.063 0.000 2.282 493 Q HA 0.297 4.632 4.340 -0.008 0.000 0.206 493 Q C 1.655 177.600 176.000 -0.091 0.000 0.878 493 Q CA 0.019 55.780 55.803 -0.069 0.000 0.944 493 Q CB 0.229 28.913 28.738 -0.089 0.000 1.100 493 Q HN 0.420 nan 8.270 nan 0.000 0.509 494 V N 0.242 120.081 119.914 -0.125 0.000 2.307 494 V HA -0.284 3.832 4.120 -0.008 0.000 0.245 494 V C 1.824 177.851 176.094 -0.110 0.000 1.045 494 V CA 1.928 64.095 62.300 -0.222 0.000 1.024 494 V CB -0.490 31.103 31.823 -0.384 0.000 0.651 494 V HN 0.424 nan 8.190 nan 0.000 0.449 495 Y N 1.371 121.598 120.300 -0.123 0.000 2.145 495 Y HA -0.249 4.296 4.550 -0.008 0.000 0.286 495 Y C 2.400 178.305 175.900 0.008 0.000 1.145 495 Y CA 2.097 60.166 58.100 -0.051 0.000 1.148 495 Y CB -0.321 38.100 38.460 -0.065 0.000 0.981 495 Y HN 0.321 nan 8.280 nan 0.000 0.507 496 D N 0.286 120.738 120.400 0.086 0.000 2.123 496 D HA -0.207 4.428 4.640 -0.008 0.000 0.196 496 D C 2.300 178.552 176.300 -0.080 0.000 0.992 496 D CA 1.594 55.597 54.000 0.005 0.000 0.833 496 D CB -0.441 40.377 40.800 0.030 0.000 0.954 496 D HN 0.413 nan 8.370 nan 0.000 0.455 497 L N 0.113 121.296 121.223 -0.067 0.000 2.027 497 L HA -0.125 4.210 4.340 -0.008 0.000 0.206 497 L C 2.550 179.450 176.870 0.049 0.000 1.074 497 L CA 0.636 55.459 54.840 -0.028 0.000 0.745 497 L CB -0.305 41.701 42.059 -0.088 0.000 0.898 497 L HN 0.037 nan 8.230 nan 0.000 0.433 498 L N -0.469 120.777 121.223 0.037 0.000 2.079 498 L HA -0.248 4.087 4.340 -0.008 0.000 0.210 498 L C 2.582 179.459 176.870 0.010 0.000 1.081 498 L CA 1.368 56.286 54.840 0.130 0.000 0.752 498 L CB -0.516 41.652 42.059 0.182 0.000 0.896 498 L HN 0.356 nan 8.230 nan 0.000 0.433 499 E N 0.608 120.657 120.200 -0.251 0.000 2.106 499 E HA -0.269 4.076 4.350 -0.008 0.000 0.192 499 E C 2.034 178.353 176.600 -0.468 0.000 0.984 499 E CA 1.079 57.075 56.400 -0.673 0.000 0.806 499 E CB 0.186 29.535 29.700 -0.585 0.000 0.750 499 E HN 0.175 nan 8.360 nan 0.000 0.458 500 K N -1.004 119.261 120.400 -0.225 0.000 2.432 500 K HA -0.009 4.306 4.320 -0.008 0.000 0.196 500 K C 0.868 177.417 176.600 -0.084 0.000 1.038 500 K CA 1.012 57.215 56.287 -0.140 0.000 0.986 500 K CB 0.327 32.785 32.500 -0.071 0.000 0.782 500 K HN 0.282 nan 8.250 nan 0.000 0.485 501 G N -1.059 107.713 108.800 -0.047 0.000 2.192 501 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.193 501 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.193 501 G C -0.352 174.597 174.900 0.081 0.000 0.999 501 G CA -0.068 45.040 45.100 0.014 0.000 0.659 501 G HN 0.306 nan 8.290 nan 0.000 0.503 502 Y N 3.074 123.379 120.300 0.008 0.000 2.610 502 Y HA 0.553 5.098 4.550 -0.008 0.000 0.332 502 Y C 0.554 176.488 175.900 0.058 0.000 1.201 502 Y CA 0.107 58.227 58.100 0.033 0.000 1.465 502 Y CB 0.480 38.952 38.460 0.019 0.000 1.283 502 Y HN 0.215 nan 8.280 nan 0.000 0.563 503 R N 5.924 125.925 120.500 -0.833 0.000 2.771 503 R HA 0.340 4.675 4.340 -0.008 0.000 0.274 503 R C -0.736 175.005 176.300 -0.931 0.000 0.987 503 R CA -1.215 54.489 56.100 -0.660 0.000 0.908 503 R CB 1.739 31.944 30.300 -0.158 0.000 1.213 503 R HN 0.857 nan 8.270 nan 0.000 0.468 504 M N 1.971 121.150 119.600 -0.700 0.000 2.246 504 M HA -0.011 4.464 4.480 -0.008 0.000 0.327 504 M C 0.632 176.958 176.300 0.043 0.000 1.090 504 M CA 0.774 55.817 55.300 -0.429 0.000 1.087 504 M CB 0.310 32.438 32.600 -0.786 0.000 1.587 504 M HN 0.162 nan 8.290 nan 0.000 0.444 505 E N 1.812 122.077 120.200 0.107 0.000 2.371 505 E HA 0.042 4.388 4.350 -0.008 0.000 0.257 505 E C -0.485 176.118 176.600 0.005 0.000 1.134 505 E CA -0.275 56.180 56.400 0.092 0.000 0.919 505 E CB 0.398 30.135 29.700 0.063 0.000 1.025 505 E HN 0.514 nan 8.360 nan 0.000 0.438 506 Q N 2.066 121.515 119.800 -0.585 0.000 2.255 506 Q HA 0.063 4.399 4.340 -0.008 0.000 0.280 506 Q C -2.106 173.721 176.000 -0.288 0.000 1.068 506 Q CA -1.241 54.030 55.803 -0.885 0.000 0.911 506 Q CB 0.247 28.346 28.738 -1.065 0.000 1.157 506 Q HN 0.057 nan 8.270 nan 0.000 0.380 507 P HA -0.079 nan 4.420 nan 0.000 0.270 507 P C -0.909 176.294 177.300 -0.161 0.000 1.223 507 P CA -0.085 62.892 63.100 -0.204 0.000 0.785 507 P CB 0.449 31.918 31.700 -0.385 0.000 0.923 508 E N 0.963 121.091 120.200 -0.120 0.000 2.529 508 E HA 0.060 4.405 4.350 -0.008 0.000 0.259 508 E C 1.091 177.646 176.600 -0.075 0.000 0.966 508 E CA 1.070 57.420 56.400 -0.082 0.000 0.937 508 E CB -0.485 29.181 29.700 -0.056 0.000 0.923 508 E HN 0.772 nan 8.360 nan 0.000 0.468 509 G N 3.294 112.058 108.800 -0.060 0.000 2.189 509 G HA2 -0.338 3.618 3.960 -0.008 0.000 0.267 509 G HA3 -0.338 3.618 3.960 -0.008 0.000 0.267 509 G C 0.313 175.184 174.900 -0.048 0.000 0.975 509 G CA 0.176 45.252 45.100 -0.041 0.000 0.644 509 G HN 0.708 nan 8.290 nan 0.000 0.537 510 C N 2.498 121.753 119.300 -0.075 0.000 2.566 510 C HA 0.595 5.050 4.460 -0.008 0.000 0.393 510 C C -1.209 173.764 174.990 -0.028 0.000 1.309 510 C CA -1.904 57.076 59.018 -0.063 0.000 1.801 510 C CB -0.002 27.686 27.740 -0.087 0.000 2.493 510 C HN 0.371 nan 8.230 nan 0.000 0.575 511 P HA 0.150 nan 4.420 nan 0.000 0.268 511 P C -1.785 175.537 177.300 0.036 0.000 1.205 511 P CA -0.891 62.217 63.100 0.013 0.000 0.771 511 P CB 0.320 32.034 31.700 0.024 0.000 0.858 512 P HA -0.203 nan 4.420 nan 0.000 0.218 512 P C 1.006 178.344 177.300 0.064 0.000 1.148 512 P CA 1.739 64.877 63.100 0.064 0.000 0.822 512 P CB 0.052 31.776 31.700 0.039 0.000 0.784 513 K N -0.246 120.173 120.400 0.032 0.000 2.097 513 K HA -0.027 4.288 4.320 -0.008 0.000 0.205 513 K C 2.171 178.765 176.600 -0.009 0.000 1.050 513 K CA 0.780 57.070 56.287 0.005 0.000 0.938 513 K CB -1.361 31.144 32.500 0.009 0.000 0.718 513 K HN 0.130 nan 8.250 nan 0.000 0.442 514 V N 0.462 120.396 119.914 0.034 0.000 2.307 514 V HA -0.232 3.883 4.120 -0.008 0.000 0.245 514 V C 2.210 178.311 176.094 0.011 0.000 1.045 514 V CA 1.499 63.824 62.300 0.042 0.000 1.024 514 V CB -0.649 31.224 31.823 0.083 0.000 0.651 514 V HN 0.141 nan 8.190 nan 0.000 0.449 515 Y N 1.200 121.449 120.300 -0.086 0.000 2.224 515 Y HA -0.236 4.309 4.550 -0.008 0.000 0.289 515 Y C 2.643 178.453 175.900 -0.150 0.000 1.146 515 Y CA 2.024 60.056 58.100 -0.112 0.000 1.182 515 Y CB -0.250 38.175 38.460 -0.059 0.000 0.983 515 Y HN 0.426 nan 8.280 nan 0.000 0.524 516 E N -0.466 119.651 120.200 -0.138 0.000 2.085 516 E HA -0.253 4.092 4.350 -0.008 0.000 0.194 516 E C 2.110 178.533 176.600 -0.295 0.000 0.994 516 E CA 1.456 57.726 56.400 -0.217 0.000 0.801 516 E CB -0.400 29.238 29.700 -0.103 0.000 0.743 516 E HN 0.452 nan 8.360 nan 0.000 0.453 517 L N 0.486 121.549 121.223 -0.267 0.000 2.056 517 L HA -0.085 4.251 4.340 -0.008 0.000 0.207 517 L C 2.303 178.924 176.870 -0.415 0.000 1.078 517 L CA 1.594 56.254 54.840 -0.300 0.000 0.749 517 L CB -0.394 41.485 42.059 -0.299 0.000 0.901 517 L HN 0.258 nan 8.230 nan 0.000 0.433 518 M N -1.055 118.229 119.600 -0.526 0.000 2.073 518 M HA -0.238 4.237 4.480 -0.008 0.000 0.258 518 M C 2.306 177.863 176.300 -1.239 0.000 1.070 518 M CA 1.674 56.402 55.300 -0.952 0.000 1.103 518 M CB -0.315 31.712 32.600 -0.955 0.000 1.321 518 M HN 0.193 nan 8.290 nan 0.000 0.405 519 R N -0.180 119.776 120.500 -0.908 0.000 2.120 519 R HA -0.049 4.287 4.340 -0.008 0.000 0.234 519 R C 2.115 178.195 176.300 -0.366 0.000 1.123 519 R CA 1.539 57.281 56.100 -0.596 0.000 0.975 519 R CB -1.095 28.868 30.300 -0.562 0.000 0.866 519 R HN 0.445 nan 8.270 nan 0.000 0.446 520 A N 0.320 122.929 122.820 -0.351 0.000 1.930 520 A HA -0.136 4.179 4.320 -0.008 0.000 0.217 520 A C 2.497 179.956 177.584 -0.208 0.000 1.175 520 A CA 1.311 53.216 52.037 -0.219 0.000 0.627 520 A CB -0.711 18.172 19.000 -0.194 0.000 0.815 520 A HN 0.383 nan 8.150 nan 0.000 0.443 521 C N -2.210 116.881 119.300 -0.347 0.000 2.419 521 C HA -0.089 4.366 4.460 -0.008 0.000 0.281 521 C C 1.442 176.313 174.990 -0.199 0.000 1.336 521 C CA -0.078 58.767 59.018 -0.290 0.000 1.770 521 C CB -1.434 26.074 27.740 -0.386 0.000 1.929 521 C HN 0.815 nan 8.230 nan 0.000 0.509 522 W N 1.519 122.562 121.300 -0.429 0.000 3.194 522 W HA 0.288 4.943 4.660 -0.008 0.000 0.408 522 W C 0.596 177.036 176.519 -0.133 0.000 1.072 522 W CA -1.058 55.846 57.345 -0.735 0.000 1.953 522 W CB -0.877 28.028 29.460 -0.924 0.000 1.091 522 W HN 0.306 nan 8.180 nan 0.000 0.699 523 K N 0.580 121.099 120.400 0.198 0.000 2.436 523 K HA -0.122 4.193 4.320 -0.008 0.000 0.275 523 K C 1.244 178.102 176.600 0.430 0.000 0.999 523 K CA -0.156 56.286 56.287 0.258 0.000 0.980 523 K CB 1.134 33.720 32.500 0.144 0.000 0.919 523 K HN 0.142 nan 8.250 nan 0.000 0.484 524 W N 2.882 124.321 121.300 0.232 0.000 2.355 524 W HA -0.119 4.537 4.660 -0.007 0.000 0.309 524 W C -0.190 176.418 176.519 0.148 0.000 1.206 524 W CA 1.041 58.510 57.345 0.206 0.000 1.284 524 W CB 0.243 29.766 29.460 0.104 0.000 1.145 524 W HN 0.303 nan 8.180 nan 0.000 0.502 525 S N 2.092 117.917 115.700 0.209 0.000 2.489 525 S HA 0.093 4.558 4.470 -0.008 0.000 0.277 525 S C -1.158 173.466 174.600 0.041 0.000 1.230 525 S CA -1.115 57.129 58.200 0.072 0.000 1.053 525 S CB 1.512 64.803 63.200 0.152 0.000 0.955 525 S HN 0.025 nan 8.310 nan 0.000 0.488 526 P HA -0.154 nan 4.420 nan 0.000 0.216 526 P C 1.170 178.480 177.300 0.017 0.000 1.150 526 P CA 1.101 64.204 63.100 0.006 0.000 0.843 526 P CB 0.043 31.728 31.700 -0.026 0.000 0.787 527 A N 0.235 123.064 122.820 0.015 0.000 2.019 527 A HA -0.168 4.148 4.320 -0.008 0.000 0.219 527 A C 1.802 179.394 177.584 0.013 0.000 1.164 527 A CA 1.751 53.795 52.037 0.011 0.000 0.644 527 A CB -1.049 17.959 19.000 0.013 0.000 0.805 527 A HN 0.108 nan 8.150 nan 0.000 0.449 528 D N -0.418 120.001 120.400 0.032 0.000 2.347 528 D HA 0.030 4.665 4.640 -0.008 0.000 0.213 528 D C 0.578 176.884 176.300 0.010 0.000 0.985 528 D CA 0.255 54.272 54.000 0.028 0.000 0.879 528 D CB -0.026 40.808 40.800 0.056 0.000 0.919 528 D HN 0.440 nan 8.370 nan 0.000 0.526 529 R N 1.804 122.311 120.500 0.011 0.000 2.490 529 R HA 0.233 4.568 4.340 -0.008 0.000 0.280 529 R C -2.144 174.111 176.300 -0.075 0.000 1.077 529 R CA -1.293 54.793 56.100 -0.023 0.000 1.065 529 R CB 0.272 30.576 30.300 0.007 0.000 1.003 529 R HN 0.017 nan 8.270 nan 0.000 0.470 530 P HA -0.027 nan 4.420 nan 0.000 0.272 530 P C -0.449 176.736 177.300 -0.191 0.000 1.240 530 P CA -0.308 62.712 63.100 -0.134 0.000 0.791 530 P CB 0.709 32.319 31.700 -0.150 0.000 0.978 531 S N -0.008 115.603 115.700 -0.148 0.000 2.624 531 S HA 0.199 4.664 4.470 -0.008 0.000 0.263 531 S C 1.034 175.510 174.600 -0.206 0.000 1.287 531 S CA -0.267 57.838 58.200 -0.157 0.000 0.990 531 S CB -0.213 62.959 63.200 -0.047 0.000 0.950 531 S HN 0.230 nan 8.310 nan 0.000 0.561 532 F N 0.712 120.634 119.950 -0.047 0.000 2.234 532 F HA 0.111 4.634 4.527 -0.007 0.000 0.299 532 F C 2.747 178.528 175.800 -0.031 0.000 1.087 532 F CA 0.943 58.894 58.000 -0.082 0.000 1.340 532 F CB -1.224 37.714 39.000 -0.104 0.000 1.031 532 F HN 0.767 nan 8.300 nan 0.000 0.500 533 A N 0.143 123.050 122.820 0.145 0.000 1.883 533 A HA -0.245 4.070 4.320 -0.008 0.000 0.217 533 A C 2.145 179.788 177.584 0.097 0.000 1.186 533 A CA 2.061 54.161 52.037 0.104 0.000 0.624 533 A CB -0.841 18.195 19.000 0.060 0.000 0.822 533 A HN 0.432 nan 8.150 nan 0.000 0.444 534 E N -1.113 119.106 120.200 0.033 0.000 2.110 534 E HA -0.119 4.226 4.350 -0.008 0.000 0.193 534 E C 2.091 178.672 176.600 -0.031 0.000 0.988 534 E CA 1.523 57.918 56.400 -0.008 0.000 0.804 534 E CB -0.290 29.381 29.700 -0.049 0.000 0.745 534 E HN 0.603 nan 8.360 nan 0.000 0.458 535 T N -0.322 114.210 114.554 -0.036 0.000 2.737 535 T HA -0.187 4.158 4.350 -0.008 0.000 0.265 535 T C 1.706 176.403 174.700 -0.005 0.000 1.038 535 T CA 1.634 63.674 62.100 -0.100 0.000 1.144 535 T CB -0.334 68.487 68.868 -0.077 0.000 0.866 535 T HN 0.309 nan 8.240 nan 0.000 0.434 536 H N 0.641 119.768 119.070 0.094 0.000 2.387 536 H HA -0.065 4.486 4.556 -0.008 0.000 0.299 536 H C 2.442 177.856 175.328 0.143 0.000 1.090 536 H CA 1.818 57.986 56.048 0.200 0.000 1.332 536 H CB -0.082 29.765 29.762 0.141 0.000 1.386 536 H HN 0.173 nan 8.280 nan 0.000 0.516 537 Q N 0.451 120.337 119.800 0.143 0.000 2.096 537 Q HA -0.108 4.227 4.340 -0.008 0.000 0.204 537 Q C 2.363 178.357 176.000 -0.010 0.000 0.982 537 Q CA 1.906 57.745 55.803 0.060 0.000 0.850 537 Q CB -0.665 28.104 28.738 0.052 0.000 0.901 537 Q HN 0.569 nan 8.270 nan 0.000 0.422 538 A N -0.643 122.125 122.820 -0.086 0.000 1.902 538 A HA -0.134 4.181 4.320 -0.008 0.000 0.217 538 A C 1.837 179.351 177.584 -0.117 0.000 1.181 538 A CA 1.484 53.425 52.037 -0.160 0.000 0.623 538 A CB -0.901 17.915 19.000 -0.306 0.000 0.818 538 A HN 0.466 nan 8.150 nan 0.000 0.443 539 F N 0.279 120.226 119.950 -0.005 0.000 2.186 539 F HA -0.077 4.446 4.527 -0.008 0.000 0.299 539 F C 2.389 178.191 175.800 0.002 0.000 1.090 539 F CA 1.434 59.435 58.000 0.001 0.000 1.307 539 F CB -0.597 38.390 39.000 -0.022 0.000 1.019 539 F HN 0.322 nan 8.300 nan 0.000 0.489 540 E N -0.486 119.782 120.200 0.113 0.000 2.077 540 E HA -0.165 4.180 4.350 -0.008 0.000 0.193 540 E C 2.091 178.790 176.600 0.165 0.000 0.989 540 E CA 1.791 58.244 56.400 0.088 0.000 0.800 540 E CB -0.339 29.370 29.700 0.016 0.000 0.746 540 E HN 0.307 nan 8.360 nan 0.000 0.452 541 T N 1.011 115.634 114.554 0.114 0.000 2.833 541 T HA -0.121 4.224 4.350 -0.008 0.000 0.269 541 T C 1.783 176.589 174.700 0.178 0.000 1.054 541 T CA 1.007 63.179 62.100 0.120 0.000 1.135 541 T CB -0.085 68.809 68.868 0.043 0.000 0.869 541 T HN 0.138 nan 8.240 nan 0.000 0.466 542 M N -0.201 119.501 119.600 0.170 0.000 2.374 542 M HA 0.101 4.577 4.480 -0.008 0.000 0.264 542 M C 1.789 178.203 176.300 0.189 0.000 1.067 542 M CA 1.182 56.581 55.300 0.164 0.000 1.103 542 M CB -0.286 32.425 32.600 0.184 0.000 1.402 542 M HN 0.199 nan 8.290 nan 0.000 0.444 543 F N -0.435 119.570 119.950 0.092 0.000 2.335 543 F HA -0.114 4.408 4.527 -0.007 0.000 0.296 543 F C 2.433 178.272 175.800 0.066 0.000 1.091 543 F CA 1.415 59.454 58.000 0.065 0.000 1.399 543 F CB -0.096 38.940 39.000 0.060 0.000 1.067 543 F HN 0.165 nan 8.300 nan 0.000 0.520 544 H N 0.233 119.387 119.070 0.140 0.000 2.270 544 H HA -0.063 4.488 4.556 -0.008 0.000 0.299 544 H C 2.224 177.533 175.328 -0.031 0.000 1.077 544 H CA 2.773 58.849 56.048 0.046 0.000 1.294 544 H CB -0.931 28.872 29.762 0.069 0.000 1.371 544 H HN 0.328 nan 8.280 nan 0.000 0.491 545 D N 0.596 120.989 120.400 -0.013 0.000 2.092 545 D HA -0.024 4.612 4.640 -0.008 0.000 0.193 545 D C 1.607 177.813 176.300 -0.156 0.000 0.994 545 D CA 1.934 55.884 54.000 -0.083 0.000 0.828 545 D CB -0.930 39.910 40.800 0.066 0.000 0.963 545 D HN 0.845 nan 8.370 nan 0.000 0.450 546 S N 0.000 115.620 115.700 -0.133 0.000 2.498 546 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 546 S CA 0.000 58.111 58.200 -0.148 0.000 1.107 546 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 546 S HN 0.000 nan 8.310 nan 0.000 0.517