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 3dk3_1_A DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LKXXXXEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVSAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT FTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDPSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQESSI 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 233 D HA 0.000 nan 4.640 nan 0.000 0.175 233 D C 0.000 176.326 176.300 0.044 0.000 2.045 233 D CA 0.000 54.052 54.000 0.087 0.000 0.868 233 D CB 0.000 40.898 40.800 0.163 0.000 0.688 234 K N -0.602 119.758 120.400 -0.068 0.000 2.360 234 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 234 K C 0.989 177.470 176.600 -0.197 0.000 1.046 234 K CA 0.827 56.997 56.287 -0.196 0.000 0.945 234 K CB -0.271 32.005 32.500 -0.372 0.000 0.750 234 K HN 0.456 nan 8.250 nan 0.000 0.464 235 W N 1.846 123.184 121.300 0.064 0.000 2.523 235 W HA 0.090 4.750 4.660 0.000 0.000 0.278 235 W C 0.551 177.108 176.519 0.064 0.000 1.236 235 W CA -0.521 56.863 57.345 0.066 0.000 1.306 235 W CB 0.102 29.591 29.460 0.048 0.000 1.101 235 W HN 0.046 nan 8.180 nan 0.000 0.577 236 E N 1.323 121.677 120.200 0.257 0.000 2.417 236 E HA 0.120 4.470 4.350 -0.000 0.000 0.261 236 E C -0.337 176.341 176.600 0.130 0.000 1.000 236 E CA 0.774 57.277 56.400 0.172 0.000 0.919 236 E CB 0.183 29.960 29.700 0.129 0.000 0.955 236 E HN -0.038 nan 8.360 nan 0.000 0.455 237 M N 2.708 122.368 119.600 0.099 0.000 2.644 237 M HA 0.312 4.792 4.480 -0.000 0.000 0.304 237 M C -0.460 175.850 176.300 0.017 0.000 1.215 237 M CA -1.096 54.239 55.300 0.059 0.000 0.871 237 M CB 1.853 34.450 32.600 -0.005 0.000 1.740 237 M HN 0.328 nan 8.290 nan 0.000 0.464 238 E N 1.543 121.749 120.200 0.010 0.000 2.360 238 E HA 0.072 4.422 4.350 -0.000 0.000 0.269 238 E C 0.417 176.975 176.600 -0.070 0.000 1.022 238 E CA 0.100 56.486 56.400 -0.024 0.000 0.887 238 E CB 1.049 30.751 29.700 0.002 0.000 0.990 238 E HN 0.561 nan 8.360 nan 0.000 0.426 239 R N 2.055 122.470 120.500 -0.142 0.000 2.096 239 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 239 R C 1.633 177.884 176.300 -0.081 0.000 1.127 239 R CA 1.984 57.934 56.100 -0.249 0.000 0.968 239 R CB -0.139 29.884 30.300 -0.461 0.000 0.861 239 R HN 0.570 nan 8.270 nan 0.000 0.440 240 T N -2.022 112.497 114.554 -0.059 0.000 3.113 240 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 240 T C 0.923 175.635 174.700 0.020 0.000 1.143 240 T CA 0.928 63.020 62.100 -0.013 0.000 1.090 240 T CB -0.079 68.778 68.868 -0.019 0.000 0.922 240 T HN 0.157 nan 8.240 nan 0.000 0.521 241 D N 0.924 121.332 120.400 0.014 0.000 2.264 241 D HA 0.070 4.710 4.640 -0.000 0.000 0.208 241 D C 0.425 176.741 176.300 0.028 0.000 0.966 241 D CA 0.598 54.626 54.000 0.047 0.000 0.864 241 D CB 0.008 40.812 40.800 0.006 0.000 0.933 241 D HN 0.409 nan 8.370 nan 0.000 0.499 242 I N 0.818 121.388 120.570 0.000 0.000 2.404 242 I HA 0.164 4.334 4.170 -0.000 0.000 0.293 242 I C 0.048 176.196 176.117 0.052 0.000 0.992 242 I CA -0.290 61.019 61.300 0.016 0.000 1.149 242 I CB 1.645 39.644 38.000 -0.000 0.000 1.315 242 I HN -0.337 nan 8.210 nan 0.000 0.446 243 T N 6.684 121.262 114.554 0.040 0.000 2.744 243 T HA 0.423 4.773 4.350 -0.000 0.000 0.291 243 T C 0.443 175.129 174.700 -0.023 0.000 0.957 243 T CA -0.595 61.512 62.100 0.012 0.000 1.002 243 T CB 0.794 69.670 68.868 0.014 0.000 0.919 243 T HN 0.261 nan 8.240 nan 0.000 0.468 244 M N 3.666 123.232 119.600 -0.058 0.000 2.211 244 M HA 0.370 4.850 4.480 -0.000 0.000 0.356 244 M C 0.500 176.741 176.300 -0.098 0.000 1.216 244 M CA 0.037 55.271 55.300 -0.111 0.000 1.134 244 M CB 0.780 33.252 32.600 -0.213 0.000 1.564 244 M HN 0.583 nan 8.290 nan 0.000 0.463 245 K N 1.095 121.463 120.400 -0.053 0.000 2.066 245 K HA 0.425 4.745 4.320 -0.000 0.000 0.261 245 K C -0.426 176.162 176.600 -0.021 0.000 0.992 245 K CA -0.753 55.483 56.287 -0.086 0.000 1.309 245 K CB 0.448 32.931 32.500 -0.027 0.000 2.459 245 K HN 0.541 nan 8.250 nan 0.000 0.942 246 H N 0.781 119.946 119.070 0.157 0.000 2.505 246 H HA 0.157 4.713 4.556 -0.000 0.000 0.355 246 H C -0.483 174.945 175.328 0.167 0.000 1.179 246 H CA -0.261 55.900 56.048 0.189 0.000 1.343 246 H CB 0.946 30.765 29.762 0.095 0.000 1.501 246 H HN 0.144 nan 8.280 nan 0.000 0.569 247 K N 1.801 122.269 120.400 0.113 0.000 2.484 247 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 247 K C -0.748 175.829 176.600 -0.038 0.000 1.013 247 K CA -0.375 55.717 56.287 -0.325 0.000 1.029 247 K CB 0.187 32.447 32.500 -0.399 0.000 0.902 247 K HN 0.335 nan 8.250 nan 0.000 0.481 248 L N 1.123 122.349 121.223 0.005 0.000 2.416 248 L HA 0.572 4.912 4.340 -0.000 0.000 0.262 248 L C 0.920 177.878 176.870 0.147 0.000 1.093 248 L CA 0.053 54.977 54.840 0.139 0.000 0.801 248 L CB 0.582 42.788 42.059 0.244 0.000 1.191 248 L HN 0.770 nan 8.230 nan 0.000 0.459 249 G N -0.565 108.340 108.800 0.174 0.000 2.203 249 G HA2 0.065 4.025 3.960 -0.000 0.000 0.263 249 G HA3 0.065 4.025 3.960 -0.000 0.000 0.263 249 G C 1.032 175.952 174.900 0.033 0.000 1.012 249 G CA 0.642 45.844 45.100 0.170 0.000 0.749 249 G HN 2.202 nan 8.290 nan 0.000 0.512 250 G N -1.384 107.431 108.800 0.025 0.000 2.166 250 G HA2 0.221 4.181 3.960 -0.000 0.000 0.260 250 G HA3 0.221 4.181 3.960 -0.000 0.000 0.260 250 G C 1.894 176.769 174.900 -0.043 0.000 0.986 250 G CA 0.953 46.045 45.100 -0.014 0.000 0.683 250 G HN 2.632 nan 8.290 nan 0.000 0.527 251 G N -0.886 107.885 108.800 -0.048 0.000 2.157 251 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 251 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 251 G C 1.160 176.003 174.900 -0.096 0.000 0.979 251 G CA 1.320 46.378 45.100 -0.069 0.000 0.650 251 G HN 1.835 nan 8.290 nan 0.000 0.529 252 Q N -0.819 118.865 119.800 -0.193 0.000 2.291 252 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 252 Q C 1.742 177.512 176.000 -0.383 0.000 0.970 252 Q CA 1.462 57.063 55.803 -0.336 0.000 0.876 252 Q CB -0.268 28.174 28.738 -0.493 0.000 0.935 252 Q HN 0.661 nan 8.270 nan 0.000 0.455 253 Y N 0.577 120.876 120.300 -0.001 0.000 2.468 253 Y HA 0.360 4.910 4.550 -0.000 0.000 0.268 253 Y C 1.389 177.293 175.900 0.007 0.000 1.177 253 Y CA -0.038 58.075 58.100 0.023 0.000 1.265 253 Y CB 0.778 39.275 38.460 0.061 0.000 1.103 253 Y HN 0.364 nan 8.280 nan 0.000 0.522 254 G N 0.676 109.517 108.800 0.070 0.000 2.496 254 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.243 254 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.243 254 G C -0.209 174.695 174.900 0.006 0.000 1.176 254 G CA -0.484 44.637 45.100 0.036 0.000 0.940 254 G HN 0.160 nan 8.290 nan 0.000 0.573 255 E N 1.101 121.326 120.200 0.041 0.000 2.346 255 E HA 0.380 4.730 4.350 -0.000 0.000 0.317 255 E C 0.003 176.670 176.600 0.113 0.000 1.404 255 E CA 0.207 56.663 56.400 0.094 0.000 1.534 255 E CB 0.191 30.014 29.700 0.204 0.000 1.309 255 E HN 0.497 nan 8.360 nan 0.000 0.499 256 V N 2.315 122.205 119.914 -0.040 0.000 2.409 256 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 256 V C -0.624 175.427 176.094 -0.071 0.000 1.020 256 V CA -0.816 61.524 62.300 0.066 0.000 0.848 256 V CB 0.630 32.547 31.823 0.157 0.000 0.990 256 V HN 0.239 nan 8.190 nan 0.000 0.430 257 Y N 1.398 121.743 120.300 0.075 0.000 2.485 257 Y HA 0.463 5.013 4.550 -0.000 0.000 0.345 257 Y C 0.430 176.389 175.900 0.098 0.000 0.998 257 Y CA -0.937 57.204 58.100 0.068 0.000 1.059 257 Y CB 1.591 40.042 38.460 -0.015 0.000 1.234 257 Y HN 0.651 nan 8.280 nan 0.000 0.461 258 E N 0.975 121.329 120.200 0.256 0.000 2.373 258 E HA 0.496 4.846 4.350 -0.000 0.000 0.267 258 E C -0.329 176.309 176.600 0.063 0.000 1.032 258 E CA -0.044 56.439 56.400 0.138 0.000 0.889 258 E CB 0.582 30.301 29.700 0.033 0.000 0.984 258 E HN 0.881 nan 8.360 nan 0.000 0.425 259 G N 1.458 110.258 108.800 -0.000 0.000 2.695 259 G HA2 0.481 4.441 3.960 -0.000 0.000 0.290 259 G HA3 0.481 4.441 3.960 -0.000 0.000 0.290 259 G C -1.498 173.402 174.900 -0.001 0.000 1.410 259 G CA -0.602 44.492 45.100 -0.010 0.000 0.844 259 G HN 0.431 nan 8.290 nan 0.000 0.478 260 V N 0.638 120.572 119.914 0.033 0.000 2.409 260 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 260 V C -0.924 175.290 176.094 0.199 0.000 1.020 260 V CA -0.855 61.499 62.300 0.091 0.000 0.848 260 V CB 1.787 33.646 31.823 0.059 0.000 0.990 260 V HN 0.692 nan 8.190 nan 0.000 0.430 261 W N 5.389 126.730 121.300 0.068 0.000 2.422 261 W HA 0.382 5.042 4.660 0.000 0.000 0.349 261 W C 1.024 177.605 176.519 0.103 0.000 1.062 261 W CA -1.326 56.090 57.345 0.119 0.000 1.497 261 W CB 0.508 30.081 29.460 0.189 0.000 1.407 261 W HN 0.699 nan 8.180 nan 0.000 0.393 262 K N 2.921 123.565 120.400 0.407 0.000 2.063 262 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 262 K C 2.059 178.710 176.600 0.085 0.000 1.048 262 K CA 1.724 58.127 56.287 0.193 0.000 0.928 262 K CB 0.044 32.626 32.500 0.137 0.000 0.713 262 K HN 0.307 nan 8.250 nan 0.000 0.442 263 K N 0.357 120.790 120.400 0.055 0.000 2.074 263 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 263 K C 1.274 177.587 176.600 -0.479 0.000 1.048 263 K CA 1.694 57.812 56.287 -0.281 0.000 0.926 263 K CB -0.033 32.189 32.500 -0.463 0.000 0.713 263 K HN 0.238 nan 8.250 nan 0.000 0.444 264 Y N 0.140 120.285 120.300 -0.259 0.000 2.458 264 Y HA 0.187 4.737 4.550 -0.000 0.000 0.256 264 Y C 0.525 176.359 175.900 -0.111 0.000 1.159 264 Y CA -0.075 57.874 58.100 -0.252 0.000 1.261 264 Y CB 0.713 38.906 38.460 -0.445 0.000 1.119 264 Y HN -0.069 nan 8.280 nan 0.000 0.524 265 S N 1.157 116.895 115.700 0.062 0.000 3.614 265 S HA -0.213 4.257 4.470 -0.000 0.000 0.360 265 S C -0.470 174.179 174.600 0.081 0.000 1.023 265 S CA 0.419 58.657 58.200 0.064 0.000 1.114 265 S CB -1.571 61.646 63.200 0.028 0.000 0.907 265 S HN 0.364 nan 8.310 nan 0.000 0.470 266 L N 1.461 122.766 121.223 0.137 0.000 2.333 266 L HA 0.570 4.910 4.340 -0.000 0.000 0.280 266 L C 0.232 177.184 176.870 0.136 0.000 1.004 266 L CA 0.067 54.983 54.840 0.127 0.000 0.820 266 L CB 1.656 43.793 42.059 0.129 0.000 1.247 266 L HN 0.117 nan 8.230 nan 0.000 0.416 267 T N 4.912 119.494 114.554 0.046 0.000 2.834 267 T HA 0.494 4.844 4.350 -0.000 0.000 0.298 267 T C -0.086 174.653 174.700 0.064 0.000 0.966 267 T CA 0.066 62.135 62.100 -0.051 0.000 1.141 267 T CB 0.406 69.113 68.868 -0.269 0.000 0.905 267 T HN 0.588 nan 8.240 nan 0.000 0.535 268 V N 0.206 120.174 119.914 0.089 0.000 3.141 268 V HA 1.009 5.129 4.120 -0.000 0.000 0.312 268 V C -0.422 175.825 176.094 0.254 0.000 1.157 268 V CA -1.650 60.777 62.300 0.213 0.000 1.041 268 V CB 1.739 33.690 31.823 0.214 0.000 1.071 268 V HN 0.944 nan 8.190 nan 0.000 0.441 269 A N 1.329 124.324 122.820 0.290 0.000 2.317 269 A HA 0.875 5.195 4.320 -0.000 0.000 0.327 269 A C -0.677 177.014 177.584 0.179 0.000 1.178 269 A CA -0.659 51.544 52.037 0.276 0.000 0.817 269 A CB 1.412 20.546 19.000 0.224 0.000 1.189 269 A HN 1.462 nan 8.150 nan 0.000 0.489 270 V N 2.913 122.916 119.914 0.148 0.000 2.482 270 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 270 V C -0.035 176.113 176.094 0.091 0.000 1.026 270 V CA -0.697 61.624 62.300 0.036 0.000 0.856 270 V CB 1.499 33.184 31.823 -0.230 0.000 1.001 270 V HN 0.940 nan 8.190 nan 0.000 0.424 271 K N 2.604 123.054 120.400 0.083 0.000 2.258 271 K HA 0.613 4.933 4.320 -0.000 0.000 0.284 271 K C -0.205 176.535 176.600 0.233 0.000 1.051 271 K CA 0.008 56.304 56.287 0.016 0.000 0.923 271 K CB 1.358 33.522 32.500 -0.562 0.000 1.046 271 K HN 0.790 nan 8.250 nan 0.000 0.474 272 T N 2.879 117.575 114.554 0.237 0.000 2.858 272 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 272 T C -1.797 172.898 174.700 -0.008 0.000 1.052 272 T CA -0.808 61.386 62.100 0.156 0.000 1.009 272 T CB 0.855 69.753 68.868 0.049 0.000 1.241 272 T HN 0.418 nan 8.240 nan 0.000 0.542 273 L N 1.648 122.738 121.223 -0.223 0.000 2.457 273 L HA 0.803 5.143 4.340 -0.000 0.000 0.266 273 L C -0.294 176.498 176.870 -0.131 0.000 0.979 273 L CA 0.057 54.756 54.840 -0.234 0.000 0.857 273 L CB 0.511 42.266 42.059 -0.507 0.000 1.213 273 L HN 0.903 nan 8.230 nan 0.000 0.418 280 V N 3.157 123.095 119.914 0.039 0.000 2.255 280 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 280 V C 2.009 178.114 176.094 0.019 0.000 1.051 280 V CA 2.017 64.339 62.300 0.037 0.000 1.018 280 V CB -0.266 31.588 31.823 0.051 0.000 0.641 280 V HN 0.561 nan 8.190 nan 0.000 0.445 281 E N -0.024 120.179 120.200 0.004 0.000 2.150 281 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 281 E C 2.159 178.755 176.600 -0.007 0.000 0.985 281 E CA 1.057 57.448 56.400 -0.015 0.000 0.814 281 E CB -0.225 29.467 29.700 -0.014 0.000 0.752 281 E HN 0.713 nan 8.360 nan 0.000 0.466 282 E N 0.050 120.259 120.200 0.015 0.000 2.072 282 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 282 E C 1.885 178.488 176.600 0.005 0.000 0.985 282 E CA 0.640 57.042 56.400 0.003 0.000 0.801 282 E CB -0.262 29.444 29.700 0.010 0.000 0.750 282 E HN 0.164 nan 8.360 nan 0.000 0.452 283 F N 1.396 121.288 119.950 -0.098 0.000 2.095 283 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 283 F C 1.918 177.627 175.800 -0.151 0.000 1.104 283 F CA 1.370 59.299 58.000 -0.119 0.000 1.232 283 F CB 0.005 38.950 39.000 -0.092 0.000 0.987 283 F HN -0.081 nan 8.300 nan 0.000 0.475 284 L N -0.013 121.228 121.223 0.030 0.000 2.217 284 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 284 L C 2.434 179.226 176.870 -0.130 0.000 1.107 284 L CA 1.238 56.020 54.840 -0.097 0.000 0.783 284 L CB -0.660 41.301 42.059 -0.163 0.000 0.919 284 L HN 0.114 nan 8.230 nan 0.000 0.442 285 K N 0.545 120.881 120.400 -0.106 0.000 2.057 285 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 285 K C 1.906 178.425 176.600 -0.134 0.000 1.050 285 K CA 1.174 57.402 56.287 -0.098 0.000 0.935 285 K CB 0.098 32.557 32.500 -0.068 0.000 0.715 285 K HN 0.307 nan 8.250 nan 0.000 0.439 286 E N 0.134 120.222 120.200 -0.187 0.000 2.058 286 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 286 E C 1.984 178.436 176.600 -0.247 0.000 0.997 286 E CA 1.241 57.506 56.400 -0.224 0.000 0.801 286 E CB -0.170 29.342 29.700 -0.313 0.000 0.746 286 E HN 0.425 nan 8.360 nan 0.000 0.450 287 A N 1.503 124.136 122.820 -0.312 0.000 1.908 287 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 287 A C 2.395 179.841 177.584 -0.230 0.000 1.181 287 A CA 1.838 53.713 52.037 -0.270 0.000 0.627 287 A CB -0.611 18.252 19.000 -0.228 0.000 0.818 287 A HN 0.305 nan 8.150 nan 0.000 0.445 288 A N -0.689 122.028 122.820 -0.172 0.000 1.898 288 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 288 A C 2.228 179.736 177.584 -0.126 0.000 1.181 288 A CA 1.740 53.700 52.037 -0.128 0.000 0.620 288 A CB -0.905 18.050 19.000 -0.075 0.000 0.819 288 A HN 0.390 nan 8.150 nan 0.000 0.442 289 V N 0.073 119.917 119.914 -0.116 0.000 2.358 289 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 289 V C 2.623 178.591 176.094 -0.209 0.000 1.047 289 V CA 1.873 64.117 62.300 -0.095 0.000 1.035 289 V CB -0.645 31.135 31.823 -0.072 0.000 0.658 289 V HN 0.507 nan 8.190 nan 0.000 0.452 290 M N -0.414 119.029 119.600 -0.261 0.000 2.279 290 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 290 M C 2.086 178.133 176.300 -0.421 0.000 1.062 290 M CA 1.581 56.686 55.300 -0.325 0.000 1.099 290 M CB -0.942 31.480 32.600 -0.296 0.000 1.394 290 M HN 0.365 nan 8.290 nan 0.000 0.426 291 K N 0.154 120.263 120.400 -0.484 0.000 2.280 291 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 291 K C 1.444 177.940 176.600 -0.174 0.000 1.047 291 K CA 0.991 56.901 56.287 -0.627 0.000 0.942 291 K CB -0.022 32.148 32.500 -0.550 0.000 0.739 291 K HN 0.484 nan 8.250 nan 0.000 0.457 292 E N 0.205 120.350 120.200 -0.091 0.000 2.472 292 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 292 E C -0.192 176.446 176.600 0.063 0.000 1.033 292 E CA -0.045 56.388 56.400 0.056 0.000 0.886 292 E CB 0.453 30.239 29.700 0.142 0.000 0.944 292 E HN 0.089 nan 8.360 nan 0.000 0.492 293 I N 2.027 122.558 120.570 -0.065 0.000 2.337 293 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 293 I C 0.006 176.117 176.117 -0.010 0.000 1.046 293 I CA 0.007 61.282 61.300 -0.042 0.000 1.324 293 I CB 0.638 38.510 38.000 -0.214 0.000 1.409 293 I HN -0.120 nan 8.210 nan 0.000 0.494 294 K N 6.676 127.089 120.400 0.022 0.000 2.705 294 K HA 0.317 4.637 4.320 -0.000 0.000 0.238 294 K C -1.382 175.039 176.600 -0.298 0.000 0.996 294 K CA -0.424 55.826 56.287 -0.063 0.000 1.007 294 K CB 1.045 33.577 32.500 0.054 0.000 1.206 294 K HN 0.679 nan 8.250 nan 0.000 0.488 295 H N 4.097 122.889 119.070 -0.464 0.000 3.029 295 H HA 0.205 4.761 4.556 0.000 0.000 0.358 295 H C -2.268 172.870 175.328 -0.317 0.000 1.129 295 H CA -1.496 54.218 56.048 -0.557 0.000 1.230 295 H CB 2.440 31.633 29.762 -0.950 0.000 1.827 295 H HN 0.295 nan 8.280 nan 0.000 0.530 296 P HA -0.105 nan 4.420 nan 0.000 0.218 296 P C -0.009 177.210 177.300 -0.136 0.000 1.146 296 P CA 1.260 64.185 63.100 -0.292 0.000 0.813 296 P CB 0.384 31.881 31.700 -0.338 0.000 0.778 297 N N -1.148 117.586 118.700 0.055 0.000 2.275 297 N HA 0.244 4.984 4.740 -0.000 0.000 0.236 297 N C -0.246 175.238 175.510 -0.044 0.000 1.154 297 N CA -0.127 52.935 53.050 0.021 0.000 0.866 297 N CB 0.234 38.738 38.487 0.029 0.000 1.093 297 N HN 0.092 nan 8.380 nan 0.000 0.515 298 L N 0.843 122.027 121.223 -0.065 0.000 2.362 298 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 298 L C -0.246 176.526 176.870 -0.163 0.000 0.998 298 L CA -1.181 53.572 54.840 -0.145 0.000 0.820 298 L CB 2.278 44.229 42.059 -0.180 0.000 1.270 298 L HN -0.143 nan 8.230 nan 0.000 0.415 299 V N 2.510 122.303 119.914 -0.202 0.000 2.584 299 V HA -0.104 4.016 4.120 -0.000 0.000 0.303 299 V C 0.368 176.342 176.094 -0.201 0.000 1.035 299 V CA 0.208 62.376 62.300 -0.220 0.000 1.172 299 V CB 0.639 32.275 31.823 -0.311 0.000 0.896 299 V HN 0.719 nan 8.190 nan 0.000 0.486 300 Q N 4.234 123.954 119.800 -0.134 0.000 2.267 300 Q HA 0.383 4.723 4.340 -0.000 0.000 0.255 300 Q C -0.733 175.234 176.000 -0.056 0.000 0.923 300 Q CA -0.377 55.379 55.803 -0.079 0.000 0.925 300 Q CB 1.306 30.032 28.738 -0.020 0.000 1.195 300 Q HN 0.653 nan 8.270 nan 0.000 0.417 301 L N 4.818 125.991 121.223 -0.083 0.000 2.453 301 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 301 L C -0.256 176.731 176.870 0.194 0.000 1.182 301 L CA 0.802 55.594 54.840 -0.080 0.000 0.858 301 L CB 0.405 42.226 42.059 -0.397 0.000 1.120 301 L HN 0.979 nan 8.230 nan 0.000 0.474 302 L N 3.896 125.270 121.223 0.252 0.000 2.609 302 L HA 0.524 4.864 4.340 -0.000 0.000 0.230 302 L C 0.852 178.024 176.870 0.504 0.000 1.064 302 L CA 0.343 55.440 54.840 0.428 0.000 0.873 302 L CB 0.113 42.420 42.059 0.412 0.000 1.139 302 L HN 0.827 nan 8.230 nan 0.000 0.490 303 G N -0.068 108.938 108.800 0.343 0.000 2.328 303 G HA2 0.450 4.410 3.960 -0.000 0.000 0.295 303 G HA3 0.450 4.410 3.960 -0.000 0.000 0.295 303 G C -1.872 173.129 174.900 0.169 0.000 1.413 303 G CA -0.024 45.273 45.100 0.329 0.000 0.817 303 G HN -0.123 nan 8.290 nan 0.000 0.546 304 V N -3.664 116.359 119.914 0.182 0.000 3.007 304 V HA 0.809 4.929 4.120 -0.000 0.000 0.311 304 V C -0.483 175.706 176.094 0.158 0.000 1.120 304 V CA -1.148 61.243 62.300 0.152 0.000 0.980 304 V CB 1.512 33.394 31.823 0.098 0.000 1.033 304 V HN 1.271 nan 8.190 nan 0.000 0.429 305 C N 2.547 121.965 119.300 0.198 0.000 2.335 305 C HA 0.691 5.151 4.460 -0.000 0.000 0.318 305 C C 1.222 176.384 174.990 0.287 0.000 1.150 305 C CA 0.347 59.450 59.018 0.142 0.000 1.466 305 C CB -0.104 27.609 27.740 -0.045 0.000 2.024 305 C HN 1.105 nan 8.230 nan 0.000 0.429 306 T N -1.747 112.959 114.554 0.252 0.000 3.091 306 T HA 0.037 4.387 4.350 -0.000 0.000 0.277 306 T C 1.577 176.457 174.700 0.300 0.000 0.996 306 T CA -0.142 62.115 62.100 0.261 0.000 0.897 306 T CB 0.040 68.944 68.868 0.059 0.000 1.109 306 T HN 0.378 nan 8.240 nan 0.000 0.534 307 R N 1.833 122.490 120.500 0.261 0.000 2.052 307 R HA 0.231 4.571 4.340 -0.000 0.000 0.226 307 R C 1.139 177.584 176.300 0.242 0.000 1.145 307 R CA 1.472 57.684 56.100 0.187 0.000 0.952 307 R CB -0.589 29.762 30.300 0.084 0.000 0.847 307 R HN 0.894 nan 8.270 nan 0.000 0.431 308 E N -1.130 119.139 120.200 0.116 0.000 2.366 308 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 308 E C -3.221 172.992 176.600 -0.646 0.000 0.923 308 E CA -2.719 53.601 56.400 -0.133 0.000 0.761 308 E CB 1.270 30.902 29.700 -0.112 0.000 1.231 308 E HN 0.192 nan 8.360 nan 0.000 0.443 309 P HA 0.300 nan 4.420 nan 0.000 0.269 309 P C -2.322 174.632 177.300 -0.576 0.000 1.209 309 P CA -0.839 61.607 63.100 -1.090 0.000 0.776 309 P CB -0.355 30.913 31.700 -0.720 0.000 0.876 310 P HA 0.260 nan 4.420 nan 0.000 0.280 310 P C -0.864 176.126 177.300 -0.518 0.000 1.244 310 P CA -0.149 62.661 63.100 -0.484 0.000 0.784 310 P CB 0.316 31.884 31.700 -0.220 0.000 0.913 311 F N 1.664 121.499 119.950 -0.191 0.000 2.399 311 F HA 0.347 4.874 4.527 -0.000 0.000 0.342 311 F C 0.611 176.558 175.800 0.245 0.000 1.106 311 F CA -0.110 57.834 58.000 -0.093 0.000 1.196 311 F CB 0.693 39.567 39.000 -0.210 0.000 1.163 311 F HN 0.246 nan 8.300 nan 0.000 0.547 312 Y N 2.963 123.470 120.300 0.346 0.000 2.446 312 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 312 Y C -0.296 175.786 175.900 0.303 0.000 0.984 312 Y CA -1.295 56.979 58.100 0.289 0.000 1.058 312 Y CB 2.178 40.701 38.460 0.106 0.000 1.220 312 Y HN 0.277 nan 8.280 nan 0.000 0.455 313 I N 5.068 125.842 120.570 0.340 0.000 2.410 313 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 313 I C -0.908 175.297 176.117 0.146 0.000 1.009 313 I CA -0.452 60.920 61.300 0.121 0.000 1.111 313 I CB 1.472 39.410 38.000 -0.103 0.000 1.262 313 I HN 0.388 nan 8.210 nan 0.000 0.443 314 I N 6.046 126.684 120.570 0.112 0.000 2.339 314 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 314 I C 0.431 176.606 176.117 0.097 0.000 0.994 314 I CA -0.172 61.176 61.300 0.079 0.000 1.191 314 I CB 1.692 39.681 38.000 -0.018 0.000 1.343 314 I HN 0.576 nan 8.210 nan 0.000 0.458 315 T N 1.379 115.997 114.554 0.106 0.000 2.907 315 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 315 T C -0.361 174.396 174.700 0.096 0.000 1.066 315 T CA -1.007 61.126 62.100 0.055 0.000 1.012 315 T CB 1.561 70.383 68.868 -0.078 0.000 1.184 315 T HN 0.647 nan 8.240 nan 0.000 0.522 316 E N 0.627 120.864 120.200 0.062 0.000 2.415 316 E HA 0.210 4.560 4.350 -0.000 0.000 0.262 316 E C -1.182 175.476 176.600 0.096 0.000 1.038 316 E CA -0.714 55.739 56.400 0.089 0.000 0.921 316 E CB 0.298 30.017 29.700 0.033 0.000 0.950 316 E HN 0.529 nan 8.360 nan 0.000 0.438 317 F N 2.949 122.901 119.950 0.004 0.000 2.408 317 F HA 0.252 4.779 4.527 -0.000 0.000 0.344 317 F C -0.341 175.445 175.800 -0.024 0.000 1.112 317 F CA -1.077 56.918 58.000 -0.008 0.000 1.096 317 F CB 1.126 40.136 39.000 0.016 0.000 1.129 317 F HN 0.372 nan 8.300 nan 0.000 0.486 318 M N 6.266 125.518 119.600 -0.580 0.000 2.069 318 M HA 0.133 4.613 4.480 -0.000 0.000 0.349 318 M C 1.299 177.341 176.300 -0.429 0.000 1.194 318 M CA -0.248 54.830 55.300 -0.370 0.000 1.081 318 M CB 0.404 32.810 32.600 -0.322 0.000 1.500 318 M HN 0.771 nan 8.290 nan 0.000 0.438 319 T N -0.492 114.009 114.554 -0.089 0.000 2.833 319 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 319 T C 1.169 175.771 174.700 -0.163 0.000 1.054 319 T CA 1.477 63.575 62.100 -0.003 0.000 1.135 319 T CB -0.379 68.465 68.868 -0.040 0.000 0.869 319 T HN 0.587 nan 8.240 nan 0.000 0.466 320 Y N 2.116 122.392 120.300 -0.040 0.000 2.461 320 Y HA 0.447 4.997 4.550 -0.000 0.000 0.277 320 Y C 1.939 177.841 175.900 0.003 0.000 1.182 320 Y CA -0.162 57.945 58.100 0.012 0.000 1.276 320 Y CB -0.264 38.179 38.460 -0.028 0.000 1.087 320 Y HN 0.616 nan 8.280 nan 0.000 0.519 321 G N 1.403 110.205 108.800 0.002 0.000 2.539 321 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.256 321 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.256 321 G C -0.312 174.592 174.900 0.007 0.000 1.233 321 G CA -0.154 44.941 45.100 -0.010 0.000 0.936 321 G HN 0.556 nan 8.290 nan 0.000 0.571 322 N N -0.081 118.668 118.700 0.083 0.000 2.493 322 N HA 0.511 5.251 4.740 -0.000 0.000 0.275 322 N C 1.173 176.751 175.510 0.113 0.000 1.186 322 N CA -0.064 53.038 53.050 0.086 0.000 0.978 322 N CB 1.227 39.812 38.487 0.163 0.000 1.184 322 N HN 0.955 nan 8.380 nan 0.000 0.487 323 L N 0.718 121.985 121.223 0.075 0.000 2.131 323 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 323 L C 1.715 178.684 176.870 0.166 0.000 1.092 323 L CA 1.235 56.139 54.840 0.106 0.000 0.759 323 L CB -0.903 41.173 42.059 0.029 0.000 0.903 323 L HN 0.772 nan 8.230 nan 0.000 0.435 324 L N -0.502 120.806 121.223 0.141 0.000 1.976 324 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 324 L C 2.109 179.073 176.870 0.156 0.000 1.071 324 L CA 2.044 56.973 54.840 0.149 0.000 0.746 324 L CB -0.963 41.180 42.059 0.140 0.000 0.890 324 L HN 0.304 nan 8.230 nan 0.000 0.432 325 D N -1.700 118.794 120.400 0.157 0.000 2.144 325 D HA -0.247 4.393 4.640 -0.000 0.000 0.199 325 D C 2.031 178.439 176.300 0.180 0.000 0.984 325 D CA 1.488 55.578 54.000 0.151 0.000 0.834 325 D CB -0.273 40.614 40.800 0.144 0.000 0.955 325 D HN 0.468 nan 8.370 nan 0.000 0.465 326 Y N 1.459 121.817 120.300 0.097 0.000 2.145 326 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 326 Y C 2.263 178.228 175.900 0.108 0.000 1.145 326 Y CA 1.275 59.437 58.100 0.103 0.000 1.148 326 Y CB -0.360 38.152 38.460 0.086 0.000 0.981 326 Y HN -0.101 nan 8.280 nan 0.000 0.507 327 L N -0.463 120.861 121.223 0.168 0.000 2.093 327 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 327 L C 2.535 179.483 176.870 0.130 0.000 1.085 327 L CA 1.373 56.295 54.840 0.137 0.000 0.755 327 L CB -0.438 41.698 42.059 0.129 0.000 0.904 327 L HN 0.121 nan 8.230 nan 0.000 0.435 328 R N -0.035 120.525 120.500 0.100 0.000 2.115 328 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 328 R C 1.612 177.923 176.300 0.019 0.000 1.111 328 R CA 1.129 57.273 56.100 0.073 0.000 0.976 328 R CB -0.038 30.311 30.300 0.082 0.000 0.870 328 R HN 0.428 nan 8.270 nan 0.000 0.445 329 E N -0.173 120.023 120.200 -0.007 0.000 2.481 329 E HA 0.016 4.366 4.350 -0.000 0.000 0.198 329 E C 0.444 176.987 176.600 -0.095 0.000 1.027 329 E CA -0.247 56.135 56.400 -0.031 0.000 0.900 329 E CB 0.416 30.121 29.700 0.009 0.000 0.993 329 E HN 0.347 nan 8.360 nan 0.000 0.482 330 C N 0.810 120.010 119.300 -0.167 0.000 2.649 330 C HA 0.299 4.759 4.460 -0.000 0.000 0.377 330 C C 0.659 175.566 174.990 -0.137 0.000 1.321 330 C CA -1.345 57.528 59.018 -0.242 0.000 2.368 330 C CB 0.191 27.720 27.740 -0.351 0.000 2.597 330 C HN 0.144 nan 8.230 nan 0.000 0.678 331 N N 1.065 119.702 118.700 -0.105 0.000 2.402 331 N HA 0.178 4.918 4.740 -0.000 0.000 0.252 331 N C 1.082 176.553 175.510 -0.065 0.000 1.118 331 N CA -0.000 53.009 53.050 -0.068 0.000 0.945 331 N CB 0.200 38.672 38.487 -0.024 0.000 1.147 331 N HN 0.693 nan 8.380 nan 0.000 0.495 332 R N 1.828 122.253 120.500 -0.125 0.000 2.237 332 R HA -0.038 4.302 4.340 -0.000 0.000 0.219 332 R C 1.033 177.298 176.300 -0.058 0.000 1.080 332 R CA 0.734 56.740 56.100 -0.157 0.000 0.995 332 R CB 0.261 30.329 30.300 -0.386 0.000 0.875 332 R HN 0.624 nan 8.270 nan 0.000 0.462 333 Q N 0.367 120.142 119.800 -0.042 0.000 2.172 333 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 333 Q C 1.737 177.746 176.000 0.016 0.000 0.964 333 Q CA 1.164 56.959 55.803 -0.012 0.000 0.855 333 Q CB 0.122 28.852 28.738 -0.014 0.000 0.918 333 Q HN 0.493 nan 8.270 nan 0.000 0.444 334 E N 0.205 120.423 120.200 0.031 0.000 2.060 334 E HA -0.035 4.315 4.350 -0.000 0.000 0.189 334 E C 0.069 176.699 176.600 0.050 0.000 0.974 334 E CA 0.340 56.785 56.400 0.074 0.000 0.808 334 E CB 0.599 30.369 29.700 0.116 0.000 0.768 334 E HN -0.014 nan 8.360 nan 0.000 0.453 335 V N 3.587 123.527 119.914 0.043 0.000 2.153 335 V HA 0.071 4.191 4.120 -0.000 0.000 0.250 335 V C 0.294 176.450 176.094 0.104 0.000 1.334 335 V CA -0.126 62.179 62.300 0.008 0.000 1.249 335 V CB -0.270 31.609 31.823 0.093 0.000 1.371 335 V HN 0.232 nan 8.190 nan 0.000 0.498 336 S N 2.975 118.700 115.700 0.042 0.000 2.666 336 S HA 0.666 5.136 4.470 -0.000 0.000 0.279 336 S C 1.631 176.279 174.600 0.080 0.000 1.149 336 S CA -0.016 58.233 58.200 0.081 0.000 1.020 336 S CB 1.496 64.722 63.200 0.043 0.000 1.127 336 S HN 0.587 nan 8.310 nan 0.000 0.537 337 A N 0.107 122.976 122.820 0.081 0.000 1.908 337 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 337 A C 2.225 179.859 177.584 0.082 0.000 1.181 337 A CA 1.764 53.841 52.037 0.068 0.000 0.627 337 A CB -1.352 17.685 19.000 0.061 0.000 0.818 337 A HN 0.928 nan 8.150 nan 0.000 0.445 338 V N -0.282 119.690 119.914 0.096 0.000 2.515 338 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 338 V C 2.392 178.617 176.094 0.218 0.000 1.058 338 V CA 2.176 64.580 62.300 0.174 0.000 1.064 338 V CB -0.264 31.635 31.823 0.128 0.000 0.675 338 V HN 0.344 nan 8.190 nan 0.000 0.461 339 V N 0.088 120.056 119.914 0.090 0.000 2.427 339 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 339 V C 2.369 178.471 176.094 0.014 0.000 1.051 339 V CA 2.095 64.410 62.300 0.024 0.000 1.048 339 V CB -0.545 31.146 31.823 -0.220 0.000 0.666 339 V HN 0.488 nan 8.190 nan 0.000 0.456 340 L N -0.695 120.512 121.223 -0.026 0.000 2.046 340 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 340 L C 2.432 179.268 176.870 -0.056 0.000 1.077 340 L CA 1.520 56.303 54.840 -0.095 0.000 0.747 340 L CB -0.604 41.361 42.059 -0.156 0.000 0.896 340 L HN 0.305 nan 8.230 nan 0.000 0.432 341 L N -1.545 119.720 121.223 0.069 0.000 2.083 341 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 341 L C 2.668 179.546 176.870 0.013 0.000 1.083 341 L CA 1.128 56.064 54.840 0.161 0.000 0.752 341 L CB -0.627 41.638 42.059 0.343 0.000 0.899 341 L HN 0.201 nan 8.230 nan 0.000 0.433 342 Y N 0.670 120.815 120.300 -0.258 0.000 2.181 342 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 342 Y C 2.483 178.155 175.900 -0.380 0.000 1.146 342 Y CA 1.505 59.211 58.100 -0.656 0.000 1.164 342 Y CB -0.263 37.872 38.460 -0.542 0.000 0.982 342 Y HN 0.078 nan 8.280 nan 0.000 0.515 343 M N -0.606 118.802 119.600 -0.320 0.000 2.132 343 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 343 M C 2.478 178.585 176.300 -0.322 0.000 1.065 343 M CA 1.637 56.727 55.300 -0.351 0.000 1.122 343 M CB -0.602 31.868 32.600 -0.217 0.000 1.365 343 M HN 0.320 nan 8.290 nan 0.000 0.411 344 A N 0.171 122.783 122.820 -0.347 0.000 1.933 344 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 344 A C 2.213 179.575 177.584 -0.369 0.000 1.175 344 A CA 2.201 53.939 52.037 -0.497 0.000 0.628 344 A CB -1.153 17.247 19.000 -1.000 0.000 0.814 344 A HN 0.474 nan 8.150 nan 0.000 0.444 345 T N 0.037 114.429 114.554 -0.271 0.000 2.746 345 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 345 T C 2.065 176.755 174.700 -0.016 0.000 1.039 345 T CA 1.713 63.776 62.100 -0.063 0.000 1.142 345 T CB -0.267 68.552 68.868 -0.081 0.000 0.866 345 T HN 0.633 nan 8.240 nan 0.000 0.444 346 Q N 0.253 119.929 119.800 -0.207 0.000 2.050 346 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 346 Q C 2.394 178.327 176.000 -0.112 0.000 0.980 346 Q CA 1.292 56.980 55.803 -0.192 0.000 0.840 346 Q CB -0.388 28.125 28.738 -0.375 0.000 0.898 346 Q HN 0.515 nan 8.270 nan 0.000 0.424 347 I N 0.764 121.271 120.570 -0.105 0.000 2.226 347 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 347 I C 2.610 178.686 176.117 -0.068 0.000 1.100 347 I CA 1.360 62.632 61.300 -0.047 0.000 1.374 347 I CB -0.407 37.625 38.000 0.052 0.000 1.057 347 I HN 0.219 nan 8.210 nan 0.000 0.413 348 S N -0.664 115.030 115.700 -0.010 0.000 2.402 348 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 348 S C 2.127 176.637 174.600 -0.150 0.000 1.021 348 S CA 1.344 59.442 58.200 -0.170 0.000 0.974 348 S CB -0.494 62.695 63.200 -0.017 0.000 0.800 348 S HN 0.409 nan 8.310 nan 0.000 0.484 349 S N 2.015 117.664 115.700 -0.086 0.000 2.356 349 S HA 0.005 4.475 4.470 -0.000 0.000 0.223 349 S C 2.179 176.545 174.600 -0.388 0.000 1.032 349 S CA 1.269 59.279 58.200 -0.317 0.000 1.005 349 S CB -0.986 62.157 63.200 -0.094 0.000 0.867 349 S HN 0.799 nan 8.310 nan 0.000 0.449 350 A N 1.752 124.327 122.820 -0.409 0.000 1.902 350 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 350 A C 2.231 179.537 177.584 -0.463 0.000 1.181 350 A CA 1.772 53.437 52.037 -0.620 0.000 0.623 350 A CB -0.588 18.199 19.000 -0.355 0.000 0.818 350 A HN 0.551 nan 8.150 nan 0.000 0.443 351 M N -0.682 118.606 119.600 -0.520 0.000 2.254 351 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 351 M C 1.934 177.888 176.300 -0.578 0.000 1.066 351 M CA 1.390 56.205 55.300 -0.809 0.000 1.123 351 M CB -1.324 30.246 32.600 -1.716 0.000 1.388 351 M HN 0.686 nan 8.290 nan 0.000 0.425 352 E N -0.549 119.453 120.200 -0.330 0.000 2.106 352 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 352 E C 2.032 178.595 176.600 -0.061 0.000 0.984 352 E CA 1.040 57.387 56.400 -0.089 0.000 0.806 352 E CB -0.132 29.516 29.700 -0.087 0.000 0.750 352 E HN 0.497 nan 8.360 nan 0.000 0.458 353 Y N 1.166 121.306 120.300 -0.266 0.000 2.145 353 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 353 Y C 1.923 177.776 175.900 -0.079 0.000 1.145 353 Y CA 1.637 59.623 58.100 -0.191 0.000 1.148 353 Y CB -0.177 38.044 38.460 -0.399 0.000 0.981 353 Y HN 0.009 nan 8.280 nan 0.000 0.507 354 L N 0.109 121.296 121.223 -0.060 0.000 2.083 354 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 354 L C 2.524 179.398 176.870 0.007 0.000 1.083 354 L CA 1.860 56.705 54.840 0.008 0.000 0.752 354 L CB -0.670 41.407 42.059 0.032 0.000 0.899 354 L HN 0.309 nan 8.230 nan 0.000 0.433 355 E N 0.738 120.938 120.200 0.000 0.000 2.077 355 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 355 E C 2.256 178.846 176.600 -0.016 0.000 0.989 355 E CA 1.335 57.768 56.400 0.055 0.000 0.800 355 E CB 0.112 29.904 29.700 0.152 0.000 0.746 355 E HN 0.298 nan 8.360 nan 0.000 0.452 356 K N 0.132 120.492 120.400 -0.067 0.000 2.062 356 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 356 K C 1.398 177.906 176.600 -0.154 0.000 1.051 356 K CA 0.927 57.156 56.287 -0.097 0.000 0.941 356 K CB 0.230 32.672 32.500 -0.096 0.000 0.719 356 K HN -0.091 nan 8.250 nan 0.000 0.440 357 K N 1.202 121.464 120.400 -0.231 0.000 2.437 357 K HA 0.063 4.383 4.320 -0.000 0.000 0.198 357 K C -0.317 176.076 176.600 -0.345 0.000 1.024 357 K CA 0.038 56.181 56.287 -0.240 0.000 1.148 357 K CB 0.191 32.537 32.500 -0.257 0.000 0.860 357 K HN 0.248 nan 8.250 nan 0.000 0.515 358 N N 0.599 119.143 118.700 -0.260 0.000 2.746 358 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 358 N C -0.973 174.234 175.510 -0.506 0.000 1.055 358 N CA 0.896 53.758 53.050 -0.314 0.000 0.699 358 N CB -1.712 36.582 38.487 -0.321 0.000 0.919 358 N HN 0.135 nan 8.380 nan 0.000 0.548 359 F N 0.232 120.136 119.950 -0.078 0.000 2.538 359 F HA 0.660 5.187 4.527 -0.000 0.000 0.325 359 F C 0.721 176.506 175.800 -0.025 0.000 1.066 359 F CA -0.913 57.047 58.000 -0.065 0.000 0.946 359 F CB 1.911 40.862 39.000 -0.081 0.000 1.199 359 F HN -0.031 nan 8.300 nan 0.000 0.473 360 I N 2.174 122.857 120.570 0.187 0.000 2.509 360 I HA 0.258 4.427 4.170 -0.000 0.000 0.293 360 I C 0.153 176.336 176.117 0.109 0.000 1.020 360 I CA -0.354 61.032 61.300 0.143 0.000 1.088 360 I CB 1.552 39.613 38.000 0.102 0.000 1.267 360 I HN 0.731 nan 8.210 nan 0.000 0.430 361 H N 6.737 125.841 119.070 0.058 0.000 2.344 361 H HA 0.202 4.758 4.556 -0.000 0.000 0.307 361 H C 0.877 176.213 175.328 0.012 0.000 1.057 361 H CA 1.659 57.718 56.048 0.019 0.000 1.373 361 H CB 0.554 30.329 29.762 0.021 0.000 1.421 361 H HN 0.718 nan 8.280 nan 0.000 0.532 362 R N -0.583 120.084 120.500 0.279 0.000 3.840 362 R HA -0.163 4.177 4.340 -0.000 0.000 0.464 362 R C -0.576 175.871 176.300 0.245 0.000 0.986 362 R CA 1.211 57.417 56.100 0.176 0.000 1.305 362 R CB -1.324 28.896 30.300 -0.134 0.000 1.950 362 R HN 0.335 nan 8.270 nan 0.000 0.526 363 D N 0.189 120.860 120.400 0.452 0.000 3.007 363 D HA 0.134 4.774 4.640 -0.000 0.000 0.363 363 D C -1.110 175.299 176.300 0.181 0.000 1.474 363 D CA -0.365 53.819 54.000 0.308 0.000 0.767 363 D CB 0.301 41.230 40.800 0.215 0.000 1.227 363 D HN -0.008 nan 8.370 nan 0.000 0.471 364 L N 1.671 122.923 121.223 0.049 0.000 2.418 364 L HA 0.606 4.946 4.340 -0.000 0.000 0.274 364 L C -0.237 176.651 176.870 0.030 0.000 1.135 364 L CA 0.386 55.137 54.840 -0.148 0.000 0.870 364 L CB 0.324 42.364 42.059 -0.031 0.000 1.154 364 L HN 0.242 nan 8.230 nan 0.000 0.462 365 A N 3.786 126.575 122.820 -0.051 0.000 2.566 365 A HA 0.682 5.002 4.320 -0.000 0.000 0.290 365 A C 0.432 178.022 177.584 0.009 0.000 1.071 365 A CA -0.122 51.888 52.037 -0.046 0.000 0.658 365 A CB 0.172 18.827 19.000 -0.575 0.000 1.285 365 A HN 0.908 nan 8.150 nan 0.000 0.427 366 A N 0.467 123.353 122.820 0.111 0.000 1.972 366 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 366 A C 1.939 179.559 177.584 0.060 0.000 1.169 366 A CA 1.997 54.089 52.037 0.091 0.000 0.635 366 A CB -0.627 18.466 19.000 0.155 0.000 0.810 366 A HN 1.080 nan 8.150 nan 0.000 0.446 367 R N -0.862 119.655 120.500 0.030 0.000 2.193 367 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 367 R C 0.202 176.581 176.300 0.132 0.000 1.110 367 R CA 1.519 57.650 56.100 0.052 0.000 0.988 367 R CB -0.408 29.868 30.300 -0.040 0.000 0.871 367 R HN 0.334 nan 8.270 nan 0.000 0.458 368 N N 0.095 118.833 118.700 0.064 0.000 2.238 368 N HA 0.133 4.873 4.740 -0.000 0.000 0.222 368 N C -0.968 174.538 175.510 -0.007 0.000 1.133 368 N CA -0.120 52.978 53.050 0.081 0.000 0.854 368 N CB 0.675 39.225 38.487 0.105 0.000 1.041 368 N HN 0.141 nan 8.380 nan 0.000 0.510 369 C N 1.010 120.297 119.300 -0.021 0.000 2.411 369 C HA 0.620 5.080 4.460 -0.000 0.000 0.330 369 C C 0.173 175.117 174.990 -0.077 0.000 1.224 369 C CA -0.867 58.110 59.018 -0.068 0.000 1.770 369 C CB 0.818 28.517 27.740 -0.067 0.000 2.297 369 C HN 0.186 nan 8.230 nan 0.000 0.507 370 L N 2.656 123.801 121.223 -0.131 0.000 2.354 370 L HA 0.789 5.129 4.340 -0.000 0.000 0.269 370 L C -0.700 176.065 176.870 -0.174 0.000 1.005 370 L CA -0.616 54.131 54.840 -0.155 0.000 0.819 370 L CB 1.641 43.569 42.059 -0.218 0.000 1.311 370 L HN 0.333 nan 8.230 nan 0.000 0.423 371 V N 0.974 120.781 119.914 -0.180 0.000 2.459 371 V HA 0.745 4.865 4.120 -0.000 0.000 0.295 371 V C 0.470 176.490 176.094 -0.123 0.000 1.029 371 V CA -0.389 61.760 62.300 -0.252 0.000 0.874 371 V CB 1.397 32.899 31.823 -0.535 0.000 0.985 371 V HN 0.905 nan 8.190 nan 0.000 0.438 372 G N 2.579 111.311 108.800 -0.115 0.000 2.938 372 G HA2 0.621 4.581 3.960 -0.000 0.000 0.258 372 G HA3 0.621 4.581 3.960 -0.000 0.000 0.258 372 G C -0.673 174.243 174.900 0.026 0.000 1.356 372 G CA -0.630 44.491 45.100 0.035 0.000 1.052 372 G HN 0.623 nan 8.290 nan 0.000 0.550 373 E N 0.647 120.922 120.200 0.125 0.000 2.415 373 E HA 0.148 4.498 4.350 -0.000 0.000 0.262 373 E C 0.134 176.666 176.600 -0.115 0.000 1.038 373 E CA 0.251 56.681 56.400 0.051 0.000 0.921 373 E CB 0.226 30.003 29.700 0.129 0.000 0.950 373 E HN 0.428 nan 8.360 nan 0.000 0.438 374 N N 2.632 121.181 118.700 -0.253 0.000 2.754 374 N HA -0.242 4.497 4.740 -0.000 0.000 0.248 374 N C -0.899 174.523 175.510 -0.146 0.000 1.093 374 N CA 1.184 54.083 53.050 -0.253 0.000 0.699 374 N CB -1.861 36.597 38.487 -0.049 0.000 1.016 374 N HN 0.798 nan 8.380 nan 0.000 0.552 375 H N -3.660 115.377 119.070 -0.055 0.000 2.899 375 H HA -0.201 4.355 4.556 -0.000 0.000 0.282 375 H C 0.512 175.784 175.328 -0.093 0.000 1.198 375 H CA 0.806 56.821 56.048 -0.055 0.000 1.140 375 H CB -1.293 28.558 29.762 0.147 0.000 1.317 375 H HN 0.390 nan 8.280 nan 0.000 0.375 376 L N 1.238 122.428 121.223 -0.056 0.000 2.462 376 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 376 L C -0.143 176.612 176.870 -0.192 0.000 1.166 376 L CA 0.002 54.772 54.840 -0.117 0.000 0.880 376 L CB 0.660 42.676 42.059 -0.071 0.000 1.142 376 L HN 0.117 nan 8.230 nan 0.000 0.473 377 V N 5.810 125.583 119.914 -0.235 0.000 2.448 377 V HA 0.534 4.653 4.120 -0.000 0.000 0.295 377 V C -0.154 175.828 176.094 -0.186 0.000 1.025 377 V CA -0.847 61.322 62.300 -0.219 0.000 0.859 377 V CB 1.551 33.235 31.823 -0.232 0.000 0.988 377 V HN 0.718 nan 8.190 nan 0.000 0.431 378 K N 3.161 123.461 120.400 -0.168 0.000 2.378 378 K HA 0.649 4.968 4.320 -0.000 0.000 0.252 378 K C -1.166 175.341 176.600 -0.155 0.000 0.931 378 K CA -0.852 55.341 56.287 -0.155 0.000 0.794 378 K CB 2.801 35.206 32.500 -0.158 0.000 1.181 378 K HN 0.411 nan 8.250 nan 0.000 0.425 379 V N 2.437 122.264 119.914 -0.144 0.000 2.555 379 V HA 0.110 4.230 4.120 -0.000 0.000 0.286 379 V C 0.451 176.471 176.094 -0.123 0.000 1.044 379 V CA -0.456 61.772 62.300 -0.121 0.000 1.026 379 V CB 0.992 32.745 31.823 -0.117 0.000 0.981 379 V HN 0.898 nan 8.190 nan 0.000 0.480 380 A N 4.158 126.920 122.820 -0.096 0.000 2.488 380 A HA 0.412 4.732 4.320 -0.000 0.000 0.249 380 A C 0.562 178.069 177.584 -0.127 0.000 1.083 380 A CA 0.030 51.961 52.037 -0.177 0.000 0.768 380 A CB -0.059 18.843 19.000 -0.164 0.000 1.017 380 A HN 1.006 nan 8.150 nan 0.000 0.496 381 D N 1.268 121.468 120.400 -0.332 0.000 2.636 381 D HA 0.052 4.692 4.640 -0.000 0.000 0.270 381 D C 0.375 176.490 176.300 -0.308 0.000 1.430 381 D CA -0.203 53.607 54.000 -0.315 0.000 0.796 381 D CB -1.003 39.623 40.800 -0.291 0.000 1.117 381 D HN 0.455 nan 8.370 nan 0.000 0.480 382 F N 1.575 121.387 119.950 -0.230 0.000 2.126 382 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 382 F C 2.387 178.039 175.800 -0.246 0.000 1.096 382 F CA 1.253 59.112 58.000 -0.234 0.000 1.255 382 F CB 0.250 39.137 39.000 -0.188 0.000 0.997 382 F HN 0.246 nan 8.300 nan 0.000 0.479 383 G N 0.163 108.921 108.800 -0.070 0.000 3.448 383 G HA2 0.265 4.225 3.960 -0.000 0.000 0.261 383 G HA3 0.265 4.225 3.960 -0.000 0.000 0.261 383 G C 0.255 175.019 174.900 -0.225 0.000 1.173 383 G CA -0.351 44.663 45.100 -0.143 0.000 0.835 383 G HN 0.035 nan 8.290 nan 0.000 0.534 384 L N 1.391 122.465 121.223 -0.249 0.000 2.485 384 L HA 0.222 4.562 4.340 -0.000 0.000 0.275 384 L C 0.220 177.043 176.870 -0.078 0.000 1.207 384 L CA 0.222 54.938 54.840 -0.207 0.000 0.855 384 L CB 0.844 42.729 42.059 -0.290 0.000 1.114 384 L HN 0.003 nan 8.230 nan 0.000 0.485 385 S N 2.188 117.888 115.700 -0.000 0.000 2.536 385 S HA 0.504 4.974 4.470 -0.000 0.000 0.298 385 S C -0.459 174.209 174.600 0.112 0.000 1.083 385 S CA -0.944 57.254 58.200 -0.003 0.000 0.995 385 S CB 1.783 64.871 63.200 -0.187 0.000 1.058 385 S HN 0.460 nan 8.310 nan 0.000 0.488 386 R N 1.290 121.806 120.500 0.027 0.000 2.316 386 R HA 0.501 4.840 4.340 -0.000 0.000 0.314 386 R C -1.115 175.108 176.300 -0.129 0.000 1.069 386 R CA -0.335 55.685 56.100 -0.134 0.000 0.959 386 R CB 0.121 30.343 30.300 -0.131 0.000 0.987 386 R HN 0.359 nan 8.270 nan 0.000 0.446 387 L N 3.596 124.720 121.223 -0.165 0.000 2.710 387 L HA 0.240 4.580 4.340 -0.000 0.000 0.262 387 L C -0.987 175.823 176.870 -0.099 0.000 0.940 387 L CA -0.485 54.305 54.840 -0.082 0.000 0.944 387 L CB 1.809 43.861 42.059 -0.013 0.000 1.348 387 L HN 0.506 nan 8.230 nan 0.000 0.425 388 M N 2.863 122.414 119.600 -0.083 0.000 2.261 388 M HA 0.084 4.564 4.480 -0.000 0.000 0.350 388 M C 0.387 176.666 176.300 -0.035 0.000 1.343 388 M CA 0.651 55.906 55.300 -0.075 0.000 1.003 388 M CB -0.284 32.284 32.600 -0.053 0.000 1.848 388 M HN 0.663 nan 8.290 nan 0.000 0.456 389 T N 3.443 117.975 114.554 -0.037 0.000 2.831 389 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 389 T C 1.288 175.993 174.700 0.008 0.000 0.981 389 T CA 1.075 63.175 62.100 -0.000 0.000 1.174 389 T CB 0.334 69.203 68.868 0.000 0.000 0.929 389 T HN 0.920 nan 8.240 nan 0.000 0.532 390 G N 3.789 112.604 108.800 0.025 0.000 2.376 390 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.208 390 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.208 390 G C -0.055 174.861 174.900 0.027 0.000 1.032 390 G CA -0.382 44.731 45.100 0.021 0.000 0.641 390 G HN 0.640 nan 8.290 nan 0.000 0.503 391 D N 1.742 122.160 120.400 0.029 0.000 2.361 391 D HA 0.527 5.167 4.640 -0.000 0.000 0.239 391 D C 1.038 177.382 176.300 0.074 0.000 1.200 391 D CA 1.257 55.282 54.000 0.041 0.000 0.915 391 D CB 0.976 41.796 40.800 0.034 0.000 1.170 391 D HN 0.590 nan 8.370 nan 0.000 0.444 392 T N -1.997 112.610 114.554 0.088 0.000 2.932 392 T HA 0.639 4.989 4.350 -0.000 0.000 0.289 392 T C -0.802 174.024 174.700 0.210 0.000 1.039 392 T CA -0.960 61.218 62.100 0.130 0.000 1.024 392 T CB 1.076 69.985 68.868 0.069 0.000 1.090 392 T HN 0.240 nan 8.240 nan 0.000 0.496 393 F N 1.005 121.020 119.950 0.109 0.000 2.520 393 F HA 0.640 5.167 4.527 0.000 0.000 0.322 393 F C -0.779 175.128 175.800 0.178 0.000 1.103 393 F CA -0.572 57.501 58.000 0.122 0.000 0.926 393 F CB 2.084 41.151 39.000 0.112 0.000 1.154 393 F HN 0.686 nan 8.300 nan 0.000 0.453 394 T N 5.981 120.074 114.554 -0.767 0.000 2.756 394 T HA 0.687 5.037 4.350 -0.000 0.000 0.290 394 T C 0.078 174.136 174.700 -1.071 0.000 0.985 394 T CA -0.355 61.362 62.100 -0.637 0.000 0.955 394 T CB 0.968 69.684 68.868 -0.253 0.000 0.930 394 T HN 0.855 nan 8.240 nan 0.000 0.451 395 A N 3.160 125.610 122.820 -0.615 0.000 2.406 395 A HA 0.452 4.772 4.320 -0.000 0.000 0.243 395 A C 0.351 177.905 177.584 -0.050 0.000 1.082 395 A CA -0.439 51.480 52.037 -0.196 0.000 0.786 395 A CB -0.301 18.901 19.000 0.337 0.000 1.029 395 A HN 1.056 nan 8.150 nan 0.000 0.495 396 H N -0.492 118.615 119.070 0.063 0.000 2.757 396 H HA 0.533 5.089 4.556 -0.000 0.000 0.370 396 H C 0.337 175.679 175.328 0.023 0.000 1.172 396 H CA -0.274 55.797 56.048 0.038 0.000 1.426 396 H CB 0.486 30.281 29.762 0.055 0.000 1.438 396 H HN 0.733 nan 8.280 nan 0.000 0.612 397 A N 1.598 124.463 122.820 0.076 0.000 2.524 397 A HA 0.422 4.742 4.320 -0.000 0.000 0.250 397 A C 1.584 179.162 177.584 -0.010 0.000 1.078 397 A CA 0.201 52.242 52.037 0.006 0.000 0.761 397 A CB -1.364 17.657 19.000 0.035 0.000 1.012 397 A HN 1.726 nan 8.150 nan 0.000 0.500 398 G N 0.924 109.654 108.800 -0.118 0.000 2.136 398 G HA2 0.168 4.128 3.960 -0.000 0.000 0.242 398 G HA3 0.168 4.128 3.960 -0.000 0.000 0.242 398 G C 0.488 175.233 174.900 -0.258 0.000 0.989 398 G CA 0.289 45.311 45.100 -0.130 0.000 0.682 398 G HN 2.157 nan 8.290 nan 0.000 0.522 399 A N -0.002 122.485 122.820 -0.554 0.000 2.440 399 A HA 0.614 4.934 4.320 -0.000 0.000 0.251 399 A C 0.572 177.653 177.584 -0.837 0.000 1.089 399 A CA 0.378 51.959 52.037 -0.761 0.000 0.779 399 A CB 0.401 18.854 19.000 -0.911 0.000 1.022 399 A HN 0.394 nan 8.150 nan 0.000 0.492 400 K N 1.692 121.747 120.400 -0.575 0.000 2.185 400 K HA 0.553 4.873 4.320 -0.000 0.000 0.269 400 K C -1.359 175.008 176.600 -0.387 0.000 0.987 400 K CA 0.105 56.094 56.287 -0.496 0.000 0.865 400 K CB 1.212 33.599 32.500 -0.189 0.000 1.090 400 K HN 0.643 nan 8.250 nan 0.000 0.450 401 F N 2.442 122.434 119.950 0.070 0.000 2.523 401 F HA 0.354 4.881 4.527 -0.000 0.000 0.329 401 F C -1.586 174.292 175.800 0.130 0.000 1.061 401 F CA -2.613 55.462 58.000 0.125 0.000 0.967 401 F CB 1.050 40.162 39.000 0.186 0.000 1.218 401 F HN 0.352 nan 8.300 nan 0.000 0.480 402 P HA 0.185 nan 4.420 nan 0.000 0.263 402 P C 0.765 178.341 177.300 0.460 0.000 1.601 402 P CA 0.322 63.628 63.100 0.343 0.000 1.161 402 P CB 0.095 31.925 31.700 0.216 0.000 1.730 403 I N 1.987 122.765 120.570 0.346 0.000 2.185 403 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 403 I C 2.097 178.344 176.117 0.217 0.000 1.088 403 I CA 1.711 63.157 61.300 0.243 0.000 1.347 403 I CB -0.414 37.663 38.000 0.130 0.000 1.041 403 I HN 0.248 nan 8.210 nan 0.000 0.415 404 K N -0.506 120.052 120.400 0.263 0.000 2.439 404 K HA -0.119 4.201 4.320 -0.000 0.000 0.197 404 K C 1.403 178.040 176.600 0.061 0.000 1.041 404 K CA 0.832 57.161 56.287 0.070 0.000 0.970 404 K CB 0.005 32.438 32.500 -0.112 0.000 0.773 404 K HN 0.487 nan 8.250 nan 0.000 0.479 405 W N 1.073 122.529 121.300 0.259 0.000 3.127 405 W HA 0.122 4.782 4.660 -0.000 0.000 0.344 405 W C -0.111 176.599 176.519 0.319 0.000 1.151 405 W CA -0.164 57.376 57.345 0.324 0.000 1.765 405 W CB 0.604 30.224 29.460 0.267 0.000 1.085 405 W HN -0.207 nan 8.180 nan 0.000 0.596 406 T N 1.501 116.251 114.554 0.326 0.000 2.767 406 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 406 T C 0.392 174.819 174.700 -0.456 0.000 0.963 406 T CA -0.313 61.804 62.100 0.028 0.000 1.019 406 T CB 1.945 70.841 68.868 0.047 0.000 0.923 406 T HN -0.020 nan 8.240 nan 0.000 0.468 407 A N 5.898 128.294 122.820 -0.707 0.000 2.520 407 A HA 0.325 4.645 4.320 -0.000 0.000 0.235 407 A C -0.687 176.307 177.584 -0.985 0.000 1.065 407 A CA -1.086 50.198 52.037 -1.254 0.000 0.764 407 A CB -0.055 18.525 19.000 -0.701 0.000 1.002 407 A HN 0.551 nan 8.150 nan 0.000 0.502 408 P HA -0.251 nan 4.420 nan 0.000 0.216 408 P C 1.136 178.125 177.300 -0.519 0.000 1.150 408 P CA 1.813 64.459 63.100 -0.756 0.000 0.843 408 P CB 0.002 30.820 31.700 -1.471 0.000 0.787 409 E N 0.218 120.079 120.200 -0.564 0.000 2.204 409 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 409 E C 1.712 178.109 176.600 -0.337 0.000 0.989 409 E CA 1.214 57.450 56.400 -0.274 0.000 0.824 409 E CB -1.052 28.509 29.700 -0.232 0.000 0.756 409 E HN 0.190 nan 8.360 nan 0.000 0.477 410 S N 1.288 116.622 115.700 -0.609 0.000 2.371 410 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 410 S C 2.179 176.459 174.600 -0.533 0.000 1.029 410 S CA 0.738 58.402 58.200 -0.895 0.000 0.978 410 S CB -0.242 62.035 63.200 -1.539 0.000 0.833 410 S HN 0.177 nan 8.310 nan 0.000 0.466 411 L N 0.978 121.952 121.223 -0.415 0.000 2.056 411 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 411 L C 2.693 179.323 176.870 -0.400 0.000 1.078 411 L CA 1.313 56.002 54.840 -0.252 0.000 0.749 411 L CB -0.515 41.392 42.059 -0.254 0.000 0.901 411 L HN 0.345 nan 8.230 nan 0.000 0.433 412 A N -1.406 121.057 122.820 -0.596 0.000 1.943 412 A HA -0.054 4.266 4.320 -0.000 0.000 0.213 412 A C 1.406 178.493 177.584 -0.828 0.000 1.181 412 A CA 0.870 52.380 52.037 -0.878 0.000 0.653 412 A CB -0.213 18.115 19.000 -1.120 0.000 0.833 412 A HN 0.470 nan 8.150 nan 0.000 0.451 413 Y N -1.758 118.450 120.300 -0.153 0.000 2.588 413 Y HA 0.228 4.778 4.550 -0.000 0.000 0.247 413 Y C 0.527 176.369 175.900 -0.097 0.000 1.157 413 Y CA -0.362 57.673 58.100 -0.107 0.000 1.215 413 Y CB 0.375 38.775 38.460 -0.099 0.000 1.245 413 Y HN 0.291 nan 8.280 nan 0.000 0.534 414 N N 0.411 119.108 118.700 -0.004 0.000 2.708 414 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 414 N C -0.855 174.643 175.510 -0.020 0.000 1.123 414 N CA 0.731 53.822 53.050 0.069 0.000 0.739 414 N CB -0.718 37.873 38.487 0.173 0.000 1.113 414 N HN 0.200 nan 8.380 nan 0.000 0.561 415 K N 0.236 120.528 120.400 -0.179 0.000 2.227 415 K HA 0.374 4.694 4.320 -0.000 0.000 0.280 415 K C -0.213 176.191 176.600 -0.326 0.000 1.041 415 K CA -0.053 56.153 56.287 -0.134 0.000 0.905 415 K CB 0.451 32.899 32.500 -0.087 0.000 1.068 415 K HN 0.009 nan 8.250 nan 0.000 0.470 416 F N 0.247 120.211 119.950 0.024 0.000 2.551 416 F HA 0.327 4.853 4.527 -0.000 0.000 0.316 416 F C 0.699 176.573 175.800 0.124 0.000 1.089 416 F CA -0.400 57.655 58.000 0.092 0.000 0.915 416 F CB 2.069 41.208 39.000 0.230 0.000 1.186 416 F HN 0.557 nan 8.300 nan 0.000 0.456 417 S N 1.539 117.391 115.700 0.253 0.000 2.752 417 S HA 0.411 4.881 4.470 -0.000 0.000 0.284 417 S C 0.188 174.906 174.600 0.197 0.000 1.189 417 S CA -0.704 57.610 58.200 0.190 0.000 0.835 417 S CB 0.933 64.198 63.200 0.108 0.000 1.192 417 S HN 0.525 nan 8.310 nan 0.000 0.506 418 I N 1.426 122.097 120.570 0.167 0.000 2.423 418 I HA -0.028 4.142 4.170 -0.000 0.000 0.254 418 I C 1.904 178.125 176.117 0.174 0.000 1.151 418 I CA 1.606 63.033 61.300 0.211 0.000 1.421 418 I CB -0.384 37.727 38.000 0.185 0.000 1.079 418 I HN 0.569 nan 8.210 nan 0.000 0.431 419 K N 0.218 120.676 120.400 0.097 0.000 2.217 419 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 419 K C 2.250 178.924 176.600 0.123 0.000 1.051 419 K CA 1.307 57.627 56.287 0.054 0.000 0.952 419 K CB -0.619 31.898 32.500 0.029 0.000 0.736 419 K HN 0.553 nan 8.250 nan 0.000 0.453 420 S N 0.909 116.691 115.700 0.137 0.000 2.428 420 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 420 S C 1.432 176.222 174.600 0.318 0.000 1.014 420 S CA 0.816 59.109 58.200 0.154 0.000 0.957 420 S CB -0.059 63.141 63.200 0.001 0.000 0.784 420 S HN 0.097 nan 8.310 nan 0.000 0.499 421 D N 1.816 122.429 120.400 0.356 0.000 2.144 421 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 421 D C 2.081 178.720 176.300 0.565 0.000 0.978 421 D CA 0.799 55.085 54.000 0.476 0.000 0.833 421 D CB -0.500 40.617 40.800 0.528 0.000 0.961 421 D HN 0.300 nan 8.370 nan 0.000 0.470 422 V N 0.846 120.928 119.914 0.281 0.000 2.287 422 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 422 V C 2.200 178.467 176.094 0.288 0.000 1.053 422 V CA 1.393 63.689 62.300 -0.006 0.000 1.027 422 V CB -0.510 31.118 31.823 -0.325 0.000 0.646 422 V HN 0.401 nan 8.190 nan 0.000 0.447 423 W N 1.128 122.542 121.300 0.190 0.000 2.335 423 W HA -0.267 4.393 4.660 -0.000 0.000 0.311 423 W C 2.502 179.275 176.519 0.423 0.000 1.213 423 W CA 2.601 60.133 57.345 0.312 0.000 1.274 423 W CB -0.536 29.054 29.460 0.218 0.000 1.148 423 W HN 0.302 nan 8.180 nan 0.000 0.498 424 A N -0.039 123.212 122.820 0.719 0.000 1.933 424 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 424 A C 1.916 179.824 177.584 0.539 0.000 1.175 424 A CA 1.579 54.010 52.037 0.655 0.000 0.628 424 A CB -1.578 17.759 19.000 0.562 0.000 0.814 424 A HN 0.363 nan 8.150 nan 0.000 0.444 425 F N 1.235 121.404 119.950 0.365 0.000 2.161 425 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 425 F C 2.291 178.198 175.800 0.178 0.000 1.089 425 F CA 1.459 59.626 58.000 0.279 0.000 1.282 425 F CB -0.619 38.620 39.000 0.399 0.000 1.010 425 F HN 0.215 nan 8.300 nan 0.000 0.485 426 G N -0.109 108.792 108.800 0.168 0.000 2.446 426 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 426 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 426 G C 1.702 176.688 174.900 0.143 0.000 1.168 426 G CA 1.321 46.312 45.100 -0.180 0.000 0.771 426 G HN 0.340 nan 8.290 nan 0.000 0.551 427 V N 0.783 120.971 119.914 0.456 0.000 2.427 427 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 427 V C 2.646 178.904 176.094 0.273 0.000 1.051 427 V CA 1.472 63.980 62.300 0.346 0.000 1.048 427 V CB -0.490 31.377 31.823 0.074 0.000 0.666 427 V HN 0.344 nan 8.190 nan 0.000 0.456 428 L N -0.103 121.256 121.223 0.225 0.000 2.046 428 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 428 L C 2.195 179.017 176.870 -0.080 0.000 1.077 428 L CA 1.816 56.721 54.840 0.107 0.000 0.747 428 L CB -0.647 41.404 42.059 -0.014 0.000 0.896 428 L HN 0.200 nan 8.230 nan 0.000 0.432 429 L N -2.074 118.995 121.223 -0.256 0.000 2.042 429 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 429 L C 2.431 179.286 176.870 -0.025 0.000 1.076 429 L CA 1.872 56.568 54.840 -0.240 0.000 0.749 429 L CB -0.768 41.136 42.059 -0.258 0.000 0.893 429 L HN 0.494 nan 8.230 nan 0.000 0.432 430 W N 1.276 122.546 121.300 -0.050 0.000 2.358 430 W HA -0.199 4.461 4.660 -0.000 0.000 0.303 430 W C 2.465 178.979 176.519 -0.009 0.000 1.208 430 W CA 1.657 59.015 57.345 0.022 0.000 1.274 430 W CB 0.032 29.568 29.460 0.126 0.000 1.138 430 W HN 0.100 nan 8.180 nan 0.000 0.515 431 E N -0.007 120.364 120.200 0.284 0.000 2.085 431 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 431 E C 2.069 178.633 176.600 -0.060 0.000 0.994 431 E CA 1.862 58.364 56.400 0.170 0.000 0.801 431 E CB -0.485 29.385 29.700 0.284 0.000 0.743 431 E HN 0.380 nan 8.360 nan 0.000 0.453 432 I N 0.972 121.473 120.570 -0.116 0.000 2.202 432 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 432 I C 2.525 178.418 176.117 -0.372 0.000 1.091 432 I CA 0.955 62.115 61.300 -0.233 0.000 1.368 432 I CB -0.262 37.599 38.000 -0.231 0.000 1.058 432 I HN 0.064 nan 8.210 nan 0.000 0.410 433 A N 0.369 122.999 122.820 -0.317 0.000 2.019 433 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 433 A C 2.219 179.598 177.584 -0.342 0.000 1.164 433 A CA 2.158 54.001 52.037 -0.323 0.000 0.644 433 A CB -0.977 17.869 19.000 -0.258 0.000 0.805 433 A HN 0.534 nan 8.150 nan 0.000 0.449 434 T N -6.539 107.757 114.554 -0.431 0.000 3.122 434 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 434 T C 0.274 174.959 174.700 -0.024 0.000 1.067 434 T CA 0.178 62.075 62.100 -0.338 0.000 0.966 434 T CB -0.700 67.727 68.868 -0.737 0.000 1.002 434 T HN 0.518 nan 8.240 nan 0.000 0.542 435 Y N 1.211 121.421 120.300 -0.151 0.000 3.389 435 Y HA -0.115 4.435 4.550 -0.000 0.000 0.213 435 Y C 1.356 177.237 175.900 -0.032 0.000 1.272 435 Y CA 0.818 58.872 58.100 -0.075 0.000 1.444 435 Y CB -2.018 36.398 38.460 -0.074 0.000 1.445 435 Y HN 0.725 nan 8.280 nan 0.000 0.583 436 G N -0.586 108.251 108.800 0.061 0.000 2.165 436 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.226 436 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.226 436 G C 0.169 175.160 174.900 0.151 0.000 1.035 436 G CA -0.058 45.116 45.100 0.124 0.000 0.744 436 G HN 0.409 nan 8.290 nan 0.000 0.501 437 M N 0.809 120.476 119.600 0.112 0.000 2.240 437 M HA 0.336 4.816 4.480 -0.000 0.000 0.333 437 M C 1.289 177.824 176.300 0.392 0.000 1.110 437 M CA 0.139 55.557 55.300 0.197 0.000 1.173 437 M CB 1.013 33.678 32.600 0.108 0.000 1.458 437 M HN 0.261 nan 8.290 nan 0.000 0.458 438 S N 2.991 118.892 115.700 0.335 0.000 2.533 438 S HA 0.247 4.717 4.470 -0.000 0.000 0.282 438 S C -2.285 172.440 174.600 0.208 0.000 1.304 438 S CA -1.404 56.969 58.200 0.288 0.000 1.063 438 S CB 0.321 63.649 63.200 0.213 0.000 0.881 438 S HN 0.281 nan 8.310 nan 0.000 0.493 439 P HA 0.119 nan 4.420 nan 0.000 0.269 439 P C -0.838 176.209 177.300 -0.422 0.000 1.215 439 P CA 0.050 62.728 63.100 -0.704 0.000 0.780 439 P CB -0.096 31.100 31.700 -0.839 0.000 0.898 440 Y N -0.914 119.033 120.300 -0.589 0.000 2.980 440 Y HA -0.182 4.368 4.550 -0.000 0.000 0.199 440 Y C -1.540 174.282 175.900 -0.130 0.000 1.319 440 Y CA -0.509 57.418 58.100 -0.288 0.000 0.877 440 Y CB -2.287 36.035 38.460 -0.230 0.000 1.259 440 Y HN 0.364 nan 8.280 nan 0.000 0.437 441 P HA 0.136 nan 4.420 nan 0.000 0.264 441 P C 1.220 178.566 177.300 0.077 0.000 1.193 441 P CA 1.620 64.775 63.100 0.092 0.000 0.763 441 P CB 1.301 33.090 31.700 0.148 0.000 0.810 442 G N 3.000 111.840 108.800 0.067 0.000 2.205 442 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.261 442 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.261 442 G C 0.141 175.055 174.900 0.024 0.000 0.980 442 G CA -0.290 44.837 45.100 0.045 0.000 0.632 442 G HN 0.509 nan 8.290 nan 0.000 0.533 443 I N 1.760 122.346 120.570 0.026 0.000 2.325 443 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 443 I C 0.311 176.420 176.117 -0.014 0.000 1.019 443 I CA -1.321 59.971 61.300 -0.013 0.000 1.302 443 I CB 0.866 38.846 38.000 -0.033 0.000 1.401 443 I HN 0.144 nan 8.210 nan 0.000 0.485 444 D N 9.427 129.813 120.400 -0.024 0.000 2.425 444 D HA 0.112 4.752 4.640 -0.000 0.000 0.247 444 D C -1.239 175.040 176.300 -0.036 0.000 1.147 444 D CA -0.942 53.049 54.000 -0.014 0.000 0.879 444 D CB 1.257 42.049 40.800 -0.014 0.000 1.179 444 D HN 0.300 nan 8.370 nan 0.000 0.456 445 P HA -0.235 nan 4.420 nan 0.000 0.217 445 P C 1.041 178.320 177.300 -0.035 0.000 1.148 445 P CA 1.116 64.202 63.100 -0.023 0.000 0.834 445 P CB -0.134 31.588 31.700 0.037 0.000 0.783 446 S N -1.302 114.384 115.700 -0.024 0.000 2.507 446 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 446 S C 1.766 176.349 174.600 -0.029 0.000 0.988 446 S CA 0.741 58.927 58.200 -0.024 0.000 0.944 446 S CB -0.831 62.357 63.200 -0.020 0.000 0.762 446 S HN 0.275 nan 8.310 nan 0.000 0.526 447 Q N -0.170 119.598 119.800 -0.054 0.000 2.247 447 Q HA 0.307 4.647 4.340 -0.000 0.000 0.211 447 Q C 1.597 177.529 176.000 -0.113 0.000 0.861 447 Q CA -0.010 55.751 55.803 -0.070 0.000 0.949 447 Q CB 0.440 29.129 28.738 -0.082 0.000 1.115 447 Q HN 0.425 nan 8.270 nan 0.000 0.507 448 V N 0.193 120.016 119.914 -0.152 0.000 2.307 448 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 448 V C 1.817 177.818 176.094 -0.156 0.000 1.045 448 V CA 1.935 64.064 62.300 -0.285 0.000 1.024 448 V CB -0.537 31.022 31.823 -0.441 0.000 0.651 448 V HN 0.428 nan 8.190 nan 0.000 0.449 449 Y N 1.323 121.533 120.300 -0.150 0.000 2.165 449 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 449 Y C 2.513 178.408 175.900 -0.008 0.000 1.155 449 Y CA 2.210 60.267 58.100 -0.072 0.000 1.164 449 Y CB -0.200 38.215 38.460 -0.074 0.000 0.978 449 Y HN 0.372 nan 8.280 nan 0.000 0.513 450 E N -0.031 120.171 120.200 0.003 0.000 2.110 450 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 450 E C 2.178 178.708 176.600 -0.116 0.000 0.988 450 E CA 1.458 57.821 56.400 -0.060 0.000 0.804 450 E CB -0.272 29.422 29.700 -0.010 0.000 0.745 450 E HN 0.502 nan 8.360 nan 0.000 0.458 451 L N 0.414 121.569 121.223 -0.114 0.000 2.056 451 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 451 L C 2.335 179.225 176.870 0.034 0.000 1.078 451 L CA 0.814 55.607 54.840 -0.077 0.000 0.749 451 L CB -0.236 41.715 42.059 -0.180 0.000 0.901 451 L HN 0.178 nan 8.230 nan 0.000 0.433 452 L N -0.108 121.119 121.223 0.007 0.000 2.083 452 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 452 L C 2.567 179.488 176.870 0.085 0.000 1.083 452 L CA 1.646 56.569 54.840 0.138 0.000 0.752 452 L CB -0.625 41.527 42.059 0.156 0.000 0.899 452 L HN 0.439 nan 8.230 nan 0.000 0.433 453 E N -0.399 119.688 120.200 -0.189 0.000 2.427 453 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 453 E C 1.386 177.784 176.600 -0.338 0.000 1.028 453 E CA 0.453 56.554 56.400 -0.499 0.000 0.864 453 E CB 0.013 29.374 29.700 -0.565 0.000 0.813 453 E HN 0.275 nan 8.360 nan 0.000 0.514 454 K N 0.900 121.202 120.400 -0.163 0.000 2.417 454 K HA 0.005 4.325 4.320 -0.000 0.000 0.196 454 K C -0.175 176.408 176.600 -0.028 0.000 1.023 454 K CA 0.675 56.907 56.287 -0.092 0.000 1.122 454 K CB 0.290 32.761 32.500 -0.048 0.000 0.850 454 K HN 0.149 nan 8.250 nan 0.000 0.521 455 D N -0.946 119.447 120.400 -0.011 0.000 3.059 455 D HA -0.228 4.412 4.640 -0.000 0.000 0.208 455 D C -0.604 175.763 176.300 0.111 0.000 1.079 455 D CA 0.399 54.428 54.000 0.047 0.000 0.986 455 D CB -1.818 38.987 40.800 0.008 0.000 1.090 455 D HN 0.343 nan 8.370 nan 0.000 0.428 456 Y N 1.493 121.810 120.300 0.028 0.000 2.425 456 Y HA 0.475 5.025 4.550 -0.000 0.000 0.331 456 Y C 0.360 176.306 175.900 0.077 0.000 1.157 456 Y CA 0.278 58.407 58.100 0.047 0.000 1.372 456 Y CB 0.421 38.896 38.460 0.026 0.000 1.253 456 Y HN -0.091 nan 8.280 nan 0.000 0.536 457 R N 5.769 125.935 120.500 -0.557 0.000 2.771 457 R HA 0.346 4.686 4.340 -0.000 0.000 0.274 457 R C -0.887 174.987 176.300 -0.710 0.000 0.987 457 R CA -1.219 54.624 56.100 -0.427 0.000 0.908 457 R CB 1.742 31.995 30.300 -0.078 0.000 1.213 457 R HN 0.847 nan 8.270 nan 0.000 0.468 458 M N 2.322 121.591 119.600 -0.552 0.000 2.251 458 M HA -0.004 4.476 4.480 -0.000 0.000 0.343 458 M C 0.988 177.326 176.300 0.063 0.000 1.245 458 M CA 0.801 55.872 55.300 -0.381 0.000 1.061 458 M CB 0.184 32.314 32.600 -0.783 0.000 1.723 458 M HN 0.424 nan 8.290 nan 0.000 0.449 459 E N 3.047 123.283 120.200 0.060 0.000 2.371 459 E HA 0.220 4.570 4.350 -0.000 0.000 0.257 459 E C -0.317 176.249 176.600 -0.056 0.000 1.134 459 E CA -0.904 55.522 56.400 0.043 0.000 0.919 459 E CB 0.655 30.348 29.700 -0.011 0.000 1.025 459 E HN 0.556 nan 8.360 nan 0.000 0.438 460 R N 1.618 121.706 120.500 -0.687 0.000 2.458 460 R HA 0.082 4.422 4.340 -0.000 0.000 0.303 460 R C -2.027 174.123 176.300 -0.250 0.000 1.013 460 R CA -1.112 54.492 56.100 -0.826 0.000 1.026 460 R CB -0.044 29.638 30.300 -1.030 0.000 0.948 460 R HN 0.391 nan 8.270 nan 0.000 0.417 461 P HA -0.066 nan 4.420 nan 0.000 0.269 461 P C -0.939 176.279 177.300 -0.138 0.000 1.215 461 P CA -0.096 62.899 63.100 -0.175 0.000 0.780 461 P CB 0.493 31.977 31.700 -0.361 0.000 0.898 462 E N 0.919 121.056 120.200 -0.105 0.000 2.417 462 E HA 0.190 4.540 4.350 -0.000 0.000 0.261 462 E C 1.068 177.635 176.600 -0.056 0.000 1.000 462 E CA 0.839 57.197 56.400 -0.070 0.000 0.919 462 E CB -0.445 29.226 29.700 -0.049 0.000 0.955 462 E HN 0.751 nan 8.360 nan 0.000 0.455 463 G N 3.298 112.072 108.800 -0.043 0.000 2.205 463 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.261 463 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.261 463 G C 0.328 175.216 174.900 -0.021 0.000 0.980 463 G CA 0.096 45.183 45.100 -0.021 0.000 0.632 463 G HN 0.712 nan 8.290 nan 0.000 0.533 464 C N 3.127 122.400 119.300 -0.045 0.000 2.576 464 C HA 0.615 5.075 4.460 -0.000 0.000 0.401 464 C C -1.133 173.850 174.990 -0.011 0.000 1.314 464 C CA -1.655 57.344 59.018 -0.032 0.000 1.855 464 C CB 0.010 27.719 27.740 -0.051 0.000 2.537 464 C HN 0.398 nan 8.230 nan 0.000 0.578 465 P HA 0.109 nan 4.420 nan 0.000 0.268 465 P C 0.687 178.006 177.300 0.031 0.000 1.205 465 P CA 0.243 63.352 63.100 0.014 0.000 0.771 465 P CB 0.479 32.188 31.700 0.015 0.000 0.858 466 E N 2.208 122.424 120.200 0.026 0.000 2.118 466 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 466 E C 1.418 178.045 176.600 0.045 0.000 0.992 466 E CA 1.504 57.937 56.400 0.055 0.000 0.804 466 E CB -0.115 29.604 29.700 0.031 0.000 0.741 466 E HN 0.523 nan 8.360 nan 0.000 0.458 467 K N 0.458 120.854 120.400 -0.007 0.000 2.097 467 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 467 K C 2.252 178.793 176.600 -0.098 0.000 1.049 467 K CA 1.079 57.329 56.287 -0.061 0.000 0.933 467 K CB -0.030 32.419 32.500 -0.085 0.000 0.717 467 K HN -0.036 nan 8.250 nan 0.000 0.442 468 V N 0.256 120.137 119.914 -0.055 0.000 2.379 468 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 468 V C 1.983 178.078 176.094 0.002 0.000 1.044 468 V CA 1.487 63.765 62.300 -0.038 0.000 1.036 468 V CB -0.538 31.328 31.823 0.071 0.000 0.664 468 V HN 0.268 nan 8.190 nan 0.000 0.453 469 Y N 1.359 121.610 120.300 -0.082 0.000 2.274 469 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 469 Y C 2.440 178.256 175.900 -0.140 0.000 1.145 469 Y CA 1.813 59.856 58.100 -0.096 0.000 1.203 469 Y CB -0.166 38.267 38.460 -0.044 0.000 0.984 469 Y HN 0.377 nan 8.280 nan 0.000 0.533 470 E N -0.221 119.874 120.200 -0.176 0.000 2.150 470 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 470 E C 2.169 178.598 176.600 -0.285 0.000 0.985 470 E CA 1.089 57.340 56.400 -0.247 0.000 0.814 470 E CB -0.178 29.449 29.700 -0.122 0.000 0.752 470 E HN 0.484 nan 8.360 nan 0.000 0.466 471 L N 0.170 121.243 121.223 -0.249 0.000 2.072 471 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 471 L C 2.494 179.157 176.870 -0.346 0.000 1.079 471 L CA 0.866 55.570 54.840 -0.226 0.000 0.752 471 L CB -0.240 41.727 42.059 -0.154 0.000 0.906 471 L HN 0.233 nan 8.230 nan 0.000 0.436 472 M N -0.893 118.414 119.600 -0.487 0.000 2.073 472 M HA -0.249 4.231 4.480 -0.000 0.000 0.258 472 M C 2.428 177.928 176.300 -1.334 0.000 1.070 472 M CA 1.732 56.440 55.300 -0.988 0.000 1.103 472 M CB -0.498 31.496 32.600 -1.010 0.000 1.321 472 M HN 0.161 nan 8.290 nan 0.000 0.405 473 R N 0.060 119.994 120.500 -0.943 0.000 2.120 473 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 473 R C 2.202 178.291 176.300 -0.352 0.000 1.123 473 R CA 1.520 57.273 56.100 -0.579 0.000 0.975 473 R CB -1.032 28.962 30.300 -0.510 0.000 0.866 473 R HN 0.449 nan 8.270 nan 0.000 0.446 474 A N 0.372 122.988 122.820 -0.339 0.000 1.930 474 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 474 A C 2.490 179.958 177.584 -0.193 0.000 1.175 474 A CA 1.333 53.249 52.037 -0.202 0.000 0.627 474 A CB -0.717 18.181 19.000 -0.171 0.000 0.815 474 A HN 0.383 nan 8.150 nan 0.000 0.443 475 C N -2.220 116.881 119.300 -0.332 0.000 2.432 475 C HA -0.084 4.376 4.460 -0.000 0.000 0.280 475 C C 1.483 176.338 174.990 -0.225 0.000 1.353 475 C CA -0.108 58.740 59.018 -0.283 0.000 1.766 475 C CB -1.445 26.069 27.740 -0.377 0.000 1.924 475 C HN 0.816 nan 8.230 nan 0.000 0.509 476 W N 0.682 121.718 121.300 -0.440 0.000 3.305 476 W HA 0.292 4.952 4.660 0.000 0.000 0.392 476 W C 0.538 176.967 176.519 -0.151 0.000 1.121 476 W CA -0.625 56.237 57.345 -0.805 0.000 1.909 476 W CB -1.123 27.757 29.460 -0.967 0.000 1.065 476 W HN 0.373 nan 8.180 nan 0.000 0.714 477 Q N 0.341 120.261 119.800 0.199 0.000 2.330 477 Q HA -0.129 4.211 4.340 -0.000 0.000 0.279 477 Q C 1.464 177.733 176.000 0.447 0.000 1.024 477 Q CA 0.263 56.228 55.803 0.271 0.000 0.900 477 Q CB 1.013 29.845 28.738 0.157 0.000 1.221 477 Q HN 0.344 nan 8.270 nan 0.000 0.396 478 W N 4.271 125.728 121.300 0.262 0.000 2.335 478 W HA -0.167 4.493 4.660 -0.000 0.000 0.311 478 W C 0.406 177.019 176.519 0.158 0.000 1.213 478 W CA 0.979 58.461 57.345 0.227 0.000 1.274 478 W CB 0.234 29.770 29.460 0.127 0.000 1.148 478 W HN 0.556 nan 8.180 nan 0.000 0.498 479 N N 1.210 120.092 118.700 0.303 0.000 2.420 479 N HA 0.026 4.766 4.740 -0.000 0.000 0.262 479 N C -1.896 173.665 175.510 0.086 0.000 1.144 479 N CA -1.034 52.113 53.050 0.163 0.000 0.952 479 N CB 1.374 39.972 38.487 0.186 0.000 1.081 479 N HN -0.142 nan 8.380 nan 0.000 0.480 480 P HA -0.158 nan 4.420 nan 0.000 0.216 480 P C 1.266 178.584 177.300 0.029 0.000 1.150 480 P CA 1.443 64.556 63.100 0.022 0.000 0.843 480 P CB 0.133 31.822 31.700 -0.019 0.000 0.787 481 S N -1.697 114.019 115.700 0.027 0.000 2.474 481 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 481 S C 1.472 176.085 174.600 0.022 0.000 0.997 481 S CA 1.071 59.283 58.200 0.020 0.000 0.949 481 S CB -0.986 62.226 63.200 0.020 0.000 0.766 481 S HN 0.078 nan 8.310 nan 0.000 0.517 482 D N 1.477 121.901 120.400 0.041 0.000 2.347 482 D HA 0.117 4.757 4.640 -0.000 0.000 0.213 482 D C 0.611 176.922 176.300 0.018 0.000 0.985 482 D CA 0.315 54.337 54.000 0.038 0.000 0.879 482 D CB -0.008 40.833 40.800 0.068 0.000 0.919 482 D HN 0.502 nan 8.370 nan 0.000 0.526 483 R N 1.605 122.115 120.500 0.016 0.000 2.539 483 R HA 0.248 4.588 4.340 -0.000 0.000 0.275 483 R C -2.125 174.134 176.300 -0.067 0.000 1.077 483 R CA -1.275 54.813 56.100 -0.019 0.000 1.097 483 R CB 0.300 30.603 30.300 0.005 0.000 1.018 483 R HN 0.015 nan 8.270 nan 0.000 0.483 484 P HA -0.020 nan 4.420 nan 0.000 0.272 484 P C -0.516 176.673 177.300 -0.184 0.000 1.230 484 P CA -0.316 62.714 63.100 -0.116 0.000 0.788 484 P CB 0.798 32.431 31.700 -0.112 0.000 0.949 485 S N 0.218 115.836 115.700 -0.137 0.000 2.614 485 S HA 0.202 4.672 4.470 -0.000 0.000 0.265 485 S C 0.975 175.468 174.600 -0.177 0.000 1.303 485 S CA -0.301 57.808 58.200 -0.150 0.000 1.000 485 S CB -0.108 63.069 63.200 -0.038 0.000 0.935 485 S HN 0.220 nan 8.310 nan 0.000 0.551 486 F N 0.810 120.726 119.950 -0.058 0.000 2.293 486 F HA 0.113 4.640 4.527 -0.000 0.000 0.300 486 F C 2.669 178.448 175.800 -0.036 0.000 1.086 486 F CA 0.858 58.792 58.000 -0.110 0.000 1.375 486 F CB -1.133 37.779 39.000 -0.146 0.000 1.045 486 F HN 0.783 nan 8.300 nan 0.000 0.516 487 A N 0.047 122.962 122.820 0.158 0.000 1.902 487 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 487 A C 2.155 179.817 177.584 0.128 0.000 1.181 487 A CA 1.890 54.008 52.037 0.135 0.000 0.623 487 A CB -0.706 18.348 19.000 0.090 0.000 0.818 487 A HN 0.418 nan 8.150 nan 0.000 0.443 488 E N -0.458 119.782 120.200 0.067 0.000 2.106 488 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 488 E C 1.883 178.511 176.600 0.047 0.000 0.984 488 E CA 1.106 57.527 56.400 0.036 0.000 0.806 488 E CB -0.261 29.434 29.700 -0.008 0.000 0.750 488 E HN 0.702 nan 8.360 nan 0.000 0.458 489 I N 0.505 121.113 120.570 0.064 0.000 2.202 489 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 489 I C 2.574 178.846 176.117 0.258 0.000 1.091 489 I CA 1.405 62.784 61.300 0.132 0.000 1.368 489 I CB -0.283 37.767 38.000 0.083 0.000 1.058 489 I HN 0.153 nan 8.210 nan 0.000 0.410 490 H N 0.708 119.868 119.070 0.150 0.000 2.353 490 H HA -0.250 4.306 4.556 -0.000 0.000 0.300 490 H C 2.179 177.606 175.328 0.164 0.000 1.090 490 H CA 2.037 58.184 56.048 0.166 0.000 1.327 490 H CB -0.020 29.802 29.762 0.098 0.000 1.383 490 H HN 0.185 nan 8.280 nan 0.000 0.508 491 Q N 0.479 120.306 119.800 0.045 0.000 2.084 491 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 491 Q C 2.382 178.355 176.000 -0.045 0.000 0.978 491 Q CA 1.924 57.714 55.803 -0.022 0.000 0.844 491 Q CB -0.752 28.012 28.738 0.043 0.000 0.898 491 Q HN 0.581 nan 8.270 nan 0.000 0.426 492 A N -0.783 122.015 122.820 -0.037 0.000 1.877 492 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 492 A C 1.893 179.387 177.584 -0.150 0.000 1.186 492 A CA 1.421 53.386 52.037 -0.120 0.000 0.620 492 A CB -0.885 17.996 19.000 -0.199 0.000 0.822 492 A HN 0.453 nan 8.150 nan 0.000 0.443 493 F N -0.272 119.672 119.950 -0.009 0.000 2.206 493 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 493 F C 2.338 178.155 175.800 0.028 0.000 1.090 493 F CA 1.549 59.564 58.000 0.025 0.000 1.323 493 F CB -0.318 38.719 39.000 0.061 0.000 1.028 493 F HN 0.292 nan 8.300 nan 0.000 0.492 494 E N 0.085 120.327 120.200 0.069 0.000 2.077 494 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 494 E C 2.099 178.770 176.600 0.118 0.000 0.989 494 E CA 2.127 58.560 56.400 0.055 0.000 0.800 494 E CB -0.494 29.103 29.700 -0.173 0.000 0.746 494 E HN 0.232 nan 8.360 nan 0.000 0.452 495 T N 0.372 114.950 114.554 0.041 0.000 2.708 495 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 495 T C 1.906 176.627 174.700 0.034 0.000 1.037 495 T CA 1.696 63.809 62.100 0.021 0.000 1.146 495 T CB -0.246 68.613 68.868 -0.015 0.000 0.865 495 T HN 0.185 nan 8.240 nan 0.000 0.435 496 M N -0.014 119.613 119.600 0.046 0.000 2.159 496 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 496 M C 2.091 178.480 176.300 0.147 0.000 1.063 496 M CA 1.513 56.849 55.300 0.060 0.000 1.110 496 M CB -0.396 32.216 32.600 0.021 0.000 1.374 496 M HN 0.227 nan 8.290 nan 0.000 0.411 497 F N 1.139 121.137 119.950 0.080 0.000 2.113 497 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 497 F C 2.515 178.343 175.800 0.046 0.000 1.103 497 F CA 1.665 59.720 58.000 0.091 0.000 1.248 497 F CB -0.809 38.277 39.000 0.145 0.000 0.999 497 F HN -0.036 nan 8.300 nan 0.000 0.475 498 Q N 0.139 119.858 119.800 -0.135 0.000 2.084 498 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 498 Q C 2.225 178.109 176.000 -0.192 0.000 0.978 498 Q CA 1.960 57.622 55.803 -0.235 0.000 0.844 498 Q CB -0.641 28.056 28.738 -0.069 0.000 0.898 498 Q HN 0.702 nan 8.270 nan 0.000 0.426 499 E N -0.198 119.940 120.200 -0.102 0.000 2.152 499 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 499 E C 2.188 178.736 176.600 -0.087 0.000 0.983 499 E CA 1.036 57.389 56.400 -0.077 0.000 0.818 499 E CB -0.158 29.518 29.700 -0.041 0.000 0.758 499 E HN 0.327 nan 8.360 nan 0.000 0.467 500 S N 0.073 115.719 115.700 -0.091 0.000 2.402 500 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 500 S C 2.030 176.551 174.600 -0.131 0.000 1.021 500 S CA 1.165 59.323 58.200 -0.071 0.000 0.974 500 S CB 0.004 63.206 63.200 0.003 0.000 0.800 500 S HN 0.101 nan 8.310 nan 0.000 0.484 501 S N 0.840 116.384 115.700 -0.259 0.000 2.387 501 S HA 0.194 4.664 4.470 -0.000 0.000 0.226 501 S C 0.932 175.434 174.600 -0.164 0.000 1.026 501 S CA 0.537 58.575 58.200 -0.270 0.000 0.972 501 S CB -0.203 62.722 63.200 -0.458 0.000 0.814 501 S HN 0.455 nan 8.310 nan 0.000 0.477 502 I N 0.000 120.484 120.570 -0.143 0.000 2.984 502 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 502 I CA 0.000 61.244 61.300 -0.093 0.000 1.566 502 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494