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 3l19_1_A DATA FIRST_RESID 330 DATA SEQUENCE ELPSLANAIE NMRKFQNSQK LAQAALLYMA SKLTSQEETK ELTDIFRHID DATA SEQUENCE KNGDGQLDRQ ELIDGYSKLS XEEVAVFDLP QIESEVDAIL GAADFDRNGY DATA SEQUENCE IDYSEFVTVA MDRKSLLSKD KLESAFQKFD QDGNGKISVD ELASVFGLXX DATA SEQUENCE LESKTWKEMI SGIDSNNDGD VDFEEFCKMI QKLCSNN 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 330 E HA 0.000 nan 4.350 nan 0.000 0.291 330 E C 0.000 176.602 176.600 0.003 0.000 1.382 330 E CA 0.000 56.402 56.400 0.003 0.000 0.976 330 E CB 0.000 29.702 29.700 0.004 0.000 0.812 331 L N 2.540 123.764 121.223 0.003 0.000 2.417 331 L HA 0.459 4.795 4.340 -0.007 0.000 0.259 331 L C -2.091 174.780 176.870 0.002 0.000 1.023 331 L CA -1.696 53.146 54.840 0.002 0.000 0.901 331 L CB 1.634 43.694 42.059 0.002 0.000 1.227 331 L HN 0.053 nan 8.230 nan 0.000 0.454 332 P HA -0.092 nan 4.420 nan 0.000 0.218 332 P C 1.431 178.731 177.300 -0.000 0.000 1.148 332 P CA 0.985 64.085 63.100 0.001 0.000 0.822 332 P CB 0.421 32.121 31.700 0.000 0.000 0.784 333 S N -0.521 115.178 115.700 -0.001 0.000 2.402 333 S HA -0.087 4.379 4.470 -0.007 0.000 0.229 333 S C 1.720 176.319 174.600 -0.002 0.000 1.021 333 S CA 0.695 58.894 58.200 -0.002 0.000 0.974 333 S CB -0.921 62.277 63.200 -0.004 0.000 0.800 333 S HN 0.077 nan 8.310 nan 0.000 0.484 334 L N 1.960 123.183 121.223 -0.000 0.000 2.072 334 L HA 0.160 4.496 4.340 -0.007 0.000 0.205 334 L C 2.283 179.155 176.870 0.003 0.000 1.079 334 L CA 1.675 56.516 54.840 0.001 0.000 0.752 334 L CB -1.072 40.988 42.059 0.002 0.000 0.906 334 L HN 0.216 nan 8.230 nan 0.000 0.436 335 A N -0.313 122.509 122.820 0.004 0.000 1.898 335 A HA -0.188 4.128 4.320 -0.007 0.000 0.216 335 A C 2.045 179.632 177.584 0.004 0.000 1.181 335 A CA 1.738 53.778 52.037 0.005 0.000 0.620 335 A CB -0.751 18.252 19.000 0.005 0.000 0.819 335 A HN 0.580 nan 8.150 nan 0.000 0.442 336 N N 0.560 119.261 118.700 0.002 0.000 2.188 336 N HA -0.072 4.664 4.740 -0.007 0.000 0.184 336 N C 1.829 177.340 175.510 0.001 0.000 1.018 336 N CA 1.502 54.552 53.050 0.000 0.000 0.858 336 N CB -0.587 37.898 38.487 -0.002 0.000 0.989 336 N HN 0.468 nan 8.380 nan 0.000 0.426 337 A N 0.959 123.779 122.820 -0.000 0.000 1.902 337 A HA -0.052 4.264 4.320 -0.007 0.000 0.217 337 A C 2.295 179.883 177.584 0.006 0.000 1.181 337 A CA 0.937 52.973 52.037 -0.001 0.000 0.623 337 A CB -0.627 18.371 19.000 -0.003 0.000 0.818 337 A HN 0.207 nan 8.150 nan 0.000 0.443 338 I N -0.746 119.829 120.570 0.010 0.000 2.252 338 I HA -0.209 3.957 4.170 -0.007 0.000 0.245 338 I C 2.518 178.647 176.117 0.020 0.000 1.102 338 I CA 1.695 63.005 61.300 0.016 0.000 1.385 338 I CB -0.249 37.760 38.000 0.015 0.000 1.064 338 I HN 0.401 nan 8.210 nan 0.000 0.414 339 E N 1.484 121.693 120.200 0.014 0.000 2.051 339 E HA -0.225 4.121 4.350 -0.007 0.000 0.192 339 E C 1.901 178.512 176.600 0.019 0.000 0.991 339 E CA 1.622 58.029 56.400 0.013 0.000 0.799 339 E CB -0.151 29.552 29.700 0.005 0.000 0.748 339 E HN 0.331 nan 8.360 nan 0.000 0.449 340 N N 0.082 118.794 118.700 0.019 0.000 2.104 340 N HA -0.183 4.553 4.740 -0.007 0.000 0.190 340 N C 1.786 177.335 175.510 0.065 0.000 1.024 340 N CA 1.548 54.615 53.050 0.029 0.000 0.853 340 N CB -0.413 38.079 38.487 0.009 0.000 1.008 340 N HN 0.347 nan 8.380 nan 0.000 0.424 341 M N 0.722 120.357 119.600 0.058 0.000 2.132 341 M HA -0.084 4.392 4.480 -0.007 0.000 0.263 341 M C 1.930 178.309 176.300 0.131 0.000 1.065 341 M CA 1.329 56.687 55.300 0.097 0.000 1.122 341 M CB 0.047 32.683 32.600 0.060 0.000 1.365 341 M HN 0.019 nan 8.290 nan 0.000 0.411 342 R N 0.190 120.735 120.500 0.075 0.000 2.073 342 R HA -0.146 4.190 4.340 -0.007 0.000 0.234 342 R C 2.212 178.533 176.300 0.035 0.000 1.134 342 R CA 1.775 57.906 56.100 0.051 0.000 0.952 342 R CB -0.266 30.051 30.300 0.028 0.000 0.850 342 R HN 0.395 nan 8.270 nan 0.000 0.433 343 K N -0.139 120.281 120.400 0.034 0.000 2.032 343 K HA -0.199 4.117 4.320 -0.007 0.000 0.209 343 K C 1.880 178.496 176.600 0.027 0.000 1.048 343 K CA 1.789 58.081 56.287 0.008 0.000 0.927 343 K CB -0.309 32.198 32.500 0.012 0.000 0.712 343 K HN 0.080 nan 8.250 nan 0.000 0.441 344 F N 2.194 122.124 119.950 -0.033 0.000 2.102 344 F HA -0.220 4.304 4.527 -0.006 0.000 0.298 344 F C 2.236 178.024 175.800 -0.020 0.000 1.105 344 F CA 1.526 59.510 58.000 -0.028 0.000 1.239 344 F CB -0.142 38.847 39.000 -0.019 0.000 0.991 344 F HN 0.044 nan 8.300 nan 0.000 0.474 345 Q N 0.030 119.824 119.800 -0.010 0.000 2.050 345 Q HA -0.207 4.129 4.340 -0.007 0.000 0.202 345 Q C 1.903 177.824 176.000 -0.132 0.000 0.980 345 Q CA 1.687 57.443 55.803 -0.078 0.000 0.840 345 Q CB -0.344 28.433 28.738 0.064 0.000 0.898 345 Q HN 0.432 nan 8.270 nan 0.000 0.424 346 N N 0.132 118.781 118.700 -0.085 0.000 2.216 346 N HA -0.106 4.630 4.740 -0.007 0.000 0.183 346 N C 1.927 177.363 175.510 -0.123 0.000 1.017 346 N CA 1.535 54.536 53.050 -0.080 0.000 0.861 346 N CB -0.291 38.160 38.487 -0.061 0.000 0.986 346 N HN 0.232 nan 8.380 nan 0.000 0.428 347 S N 0.497 116.094 115.700 -0.171 0.000 2.383 347 S HA -0.068 4.398 4.470 -0.007 0.000 0.227 347 S C 1.838 176.298 174.600 -0.233 0.000 1.026 347 S CA 0.653 58.740 58.200 -0.187 0.000 0.981 347 S CB -0.258 62.836 63.200 -0.176 0.000 0.818 347 S HN 0.219 nan 8.310 nan 0.000 0.472 348 Q N 1.208 120.793 119.800 -0.359 0.000 2.079 348 Q HA -0.078 4.259 4.340 -0.007 0.000 0.200 348 Q C 2.315 178.172 176.000 -0.238 0.000 0.974 348 Q CA 1.306 56.884 55.803 -0.375 0.000 0.840 348 Q CB -0.230 28.164 28.738 -0.573 0.000 0.898 348 Q HN 0.663 nan 8.270 nan 0.000 0.430 349 K N 0.473 120.781 120.400 -0.152 0.000 2.063 349 K HA -0.198 4.118 4.320 -0.007 0.000 0.208 349 K C 2.142 178.781 176.600 0.064 0.000 1.048 349 K CA 0.984 57.250 56.287 -0.035 0.000 0.928 349 K CB -0.125 32.409 32.500 0.056 0.000 0.713 349 K HN 0.077 nan 8.250 nan 0.000 0.442 350 L N 0.856 122.120 121.223 0.069 0.000 2.027 350 L HA -0.071 4.265 4.340 -0.007 0.000 0.206 350 L C 2.178 179.073 176.870 0.042 0.000 1.074 350 L CA 2.119 57.059 54.840 0.166 0.000 0.745 350 L CB -0.772 41.316 42.059 0.048 0.000 0.898 350 L HN 0.195 nan 8.230 nan 0.000 0.433 351 A N -1.163 121.595 122.820 -0.103 0.000 1.930 351 A HA -0.234 4.082 4.320 -0.007 0.000 0.217 351 A C 2.198 179.668 177.584 -0.190 0.000 1.175 351 A CA 1.732 53.659 52.037 -0.185 0.000 0.627 351 A CB -0.555 18.317 19.000 -0.214 0.000 0.815 351 A HN 0.661 nan 8.150 nan 0.000 0.443 352 Q N -0.666 118.984 119.800 -0.250 0.000 2.079 352 Q HA -0.076 4.260 4.340 -0.007 0.000 0.200 352 Q C 2.430 178.277 176.000 -0.255 0.000 0.974 352 Q CA 1.344 56.880 55.803 -0.444 0.000 0.840 352 Q CB -0.381 27.882 28.738 -0.792 0.000 0.898 352 Q HN 0.683 nan 8.270 nan 0.000 0.430 353 A N 1.031 123.804 122.820 -0.077 0.000 1.902 353 A HA -0.145 4.172 4.320 -0.007 0.000 0.217 353 A C 2.265 179.983 177.584 0.224 0.000 1.181 353 A CA 1.645 53.703 52.037 0.036 0.000 0.623 353 A CB -0.771 18.236 19.000 0.012 0.000 0.818 353 A HN 0.404 nan 8.150 nan 0.000 0.443 354 A N -0.747 122.229 122.820 0.261 0.000 1.873 354 A HA 0.022 4.338 4.320 -0.007 0.000 0.215 354 A C 2.127 179.866 177.584 0.258 0.000 1.186 354 A CA 1.650 53.897 52.037 0.351 0.000 0.616 354 A CB -0.593 18.379 19.000 -0.046 0.000 0.823 354 A HN 0.552 nan 8.150 nan 0.000 0.442 355 L N -0.711 120.550 121.223 0.064 0.000 2.027 355 L HA -0.064 4.272 4.340 -0.007 0.000 0.206 355 L C 2.330 179.259 176.870 0.097 0.000 1.074 355 L CA 1.836 56.703 54.840 0.044 0.000 0.745 355 L CB -0.519 41.515 42.059 -0.042 0.000 0.898 355 L HN 0.423 nan 8.230 nan 0.000 0.433 356 L N -1.879 119.404 121.223 0.100 0.000 2.083 356 L HA -0.260 4.076 4.340 -0.007 0.000 0.209 356 L C 2.425 179.380 176.870 0.142 0.000 1.083 356 L CA 1.549 56.472 54.840 0.138 0.000 0.752 356 L CB -0.530 41.625 42.059 0.161 0.000 0.899 356 L HN 0.445 nan 8.230 nan 0.000 0.433 357 Y N -0.138 120.225 120.300 0.105 0.000 2.145 357 Y HA -0.309 4.236 4.550 -0.008 0.000 0.286 357 Y C 2.312 178.282 175.900 0.117 0.000 1.145 357 Y CA 2.193 60.360 58.100 0.112 0.000 1.148 357 Y CB -0.270 38.297 38.460 0.179 0.000 0.981 357 Y HN 0.154 nan 8.280 nan 0.000 0.507 358 M N -0.144 119.513 119.600 0.095 0.000 2.080 358 M HA -0.223 4.253 4.480 -0.007 0.000 0.260 358 M C 2.471 178.733 176.300 -0.063 0.000 1.068 358 M CA 1.959 57.267 55.300 0.014 0.000 1.109 358 M CB -0.544 32.143 32.600 0.145 0.000 1.342 358 M HN 0.432 nan 8.290 nan 0.000 0.405 359 A N -0.130 122.675 122.820 -0.024 0.000 1.930 359 A HA -0.128 4.188 4.320 -0.007 0.000 0.217 359 A C 2.276 179.818 177.584 -0.070 0.000 1.175 359 A CA 1.997 54.008 52.037 -0.042 0.000 0.627 359 A CB -0.711 18.274 19.000 -0.026 0.000 0.815 359 A HN 0.576 nan 8.150 nan 0.000 0.443 360 S N -1.756 113.899 115.700 -0.076 0.000 2.470 360 S HA 0.102 4.568 4.470 -0.007 0.000 0.222 360 S C 1.495 176.037 174.600 -0.096 0.000 1.024 360 S CA 0.635 58.800 58.200 -0.057 0.000 0.931 360 S CB 0.120 63.311 63.200 -0.016 0.000 0.791 360 S HN 0.363 nan 8.310 nan 0.000 0.513 361 K N 0.690 120.944 120.400 -0.244 0.000 2.391 361 K HA 0.451 4.767 4.320 -0.007 0.000 0.197 361 K C 1.038 177.471 176.600 -0.278 0.000 1.087 361 K CA 0.173 56.273 56.287 -0.312 0.000 1.012 361 K CB 0.203 32.341 32.500 -0.603 0.000 0.925 361 K HN 0.381 nan 8.250 nan 0.000 0.547 362 L N 1.592 122.669 121.223 -0.243 0.000 2.766 362 L HA 0.128 4.464 4.340 -0.007 0.000 0.242 362 L C 0.524 177.365 176.870 -0.048 0.000 1.136 362 L CA -0.057 54.711 54.840 -0.119 0.000 0.933 362 L CB 0.409 42.423 42.059 -0.075 0.000 1.241 362 L HN -0.001 nan 8.230 nan 0.000 0.522 363 T N -2.578 111.948 114.554 -0.047 0.000 2.945 363 T HA 0.551 4.897 4.350 -0.007 0.000 0.286 363 T C 0.234 174.936 174.700 0.003 0.000 1.025 363 T CA -0.617 61.476 62.100 -0.012 0.000 1.039 363 T CB 2.115 70.978 68.868 -0.008 0.000 1.068 363 T HN 0.107 nan 8.240 nan 0.000 0.497 364 S N 1.023 116.732 115.700 0.014 0.000 2.713 364 S HA 0.300 4.766 4.470 -0.007 0.000 0.283 364 S C 1.070 175.689 174.600 0.033 0.000 1.161 364 S CA -0.920 57.291 58.200 0.019 0.000 0.999 364 S CB 1.254 64.464 63.200 0.016 0.000 1.039 364 S HN 0.787 nan 8.310 nan 0.000 0.548 365 Q N -0.082 119.736 119.800 0.029 0.000 2.167 365 Q HA -0.119 4.217 4.340 -0.007 0.000 0.202 365 Q C 1.778 177.803 176.000 0.041 0.000 0.970 365 Q CA 1.495 57.320 55.803 0.037 0.000 0.855 365 Q CB -0.234 28.515 28.738 0.017 0.000 0.911 365 Q HN 0.867 nan 8.270 nan 0.000 0.438 366 E N 1.708 121.926 120.200 0.030 0.000 2.077 366 E HA -0.227 4.119 4.350 -0.007 0.000 0.193 366 E C 1.698 178.318 176.600 0.033 0.000 0.989 366 E CA 1.656 58.073 56.400 0.029 0.000 0.800 366 E CB -0.018 29.694 29.700 0.021 0.000 0.746 366 E HN 0.481 nan 8.360 nan 0.000 0.452 367 E N -0.634 119.585 120.200 0.032 0.000 2.347 367 E HA -0.114 4.232 4.350 -0.007 0.000 0.196 367 E C 0.965 177.587 176.600 0.037 0.000 1.008 367 E CA 1.514 57.931 56.400 0.028 0.000 0.852 367 E CB -0.227 29.485 29.700 0.020 0.000 0.783 367 E HN 0.290 nan 8.360 nan 0.000 0.505 368 T N -1.411 113.180 114.554 0.061 0.000 3.182 368 T HA 0.195 4.541 4.350 -0.007 0.000 0.277 368 T C 1.351 176.129 174.700 0.130 0.000 1.013 368 T CA -0.143 62.014 62.100 0.095 0.000 0.900 368 T CB 0.366 69.316 68.868 0.136 0.000 1.098 368 T HN 0.285 nan 8.240 nan 0.000 0.543 369 K N 1.732 122.187 120.400 0.092 0.000 2.032 369 K HA -0.194 4.123 4.320 -0.007 0.000 0.209 369 K C 1.609 178.274 176.600 0.109 0.000 1.048 369 K CA 1.861 58.202 56.287 0.090 0.000 0.927 369 K CB -0.345 32.190 32.500 0.058 0.000 0.712 369 K HN 0.296 nan 8.250 nan 0.000 0.441 370 E N 1.350 121.607 120.200 0.094 0.000 2.077 370 E HA -0.102 4.244 4.350 -0.007 0.000 0.193 370 E C 2.117 178.814 176.600 0.163 0.000 0.989 370 E CA 1.412 57.870 56.400 0.096 0.000 0.800 370 E CB -0.266 29.470 29.700 0.060 0.000 0.746 370 E HN 0.270 nan 8.360 nan 0.000 0.452 371 L N 0.399 121.743 121.223 0.202 0.000 2.046 371 L HA -0.186 4.150 4.340 -0.007 0.000 0.208 371 L C 2.341 179.518 176.870 0.513 0.000 1.077 371 L CA 1.398 56.459 54.840 0.368 0.000 0.747 371 L CB -0.720 41.486 42.059 0.245 0.000 0.896 371 L HN 0.203 nan 8.230 nan 0.000 0.432 372 T N -0.795 113.998 114.554 0.398 0.000 2.674 372 T HA -0.164 4.182 4.350 -0.007 0.000 0.265 372 T C 1.461 176.322 174.700 0.268 0.000 1.039 372 T CA 1.537 63.841 62.100 0.341 0.000 1.150 372 T CB -0.241 68.724 68.868 0.162 0.000 0.864 372 T HN 0.322 nan 8.240 nan 0.000 0.427 373 D N 0.991 121.518 120.400 0.212 0.000 2.123 373 D HA -0.042 4.594 4.640 -0.007 0.000 0.196 373 D C 2.067 178.516 176.300 0.248 0.000 0.992 373 D CA 0.834 54.962 54.000 0.213 0.000 0.833 373 D CB -0.451 40.432 40.800 0.139 0.000 0.954 373 D HN 0.360 nan 8.370 nan 0.000 0.455 374 I N 0.053 120.744 120.570 0.201 0.000 2.142 374 I HA -0.256 3.910 4.170 -0.007 0.000 0.240 374 I C 2.273 178.446 176.117 0.094 0.000 1.078 374 I CA 0.806 62.197 61.300 0.152 0.000 1.343 374 I CB -0.242 37.890 38.000 0.220 0.000 1.046 374 I HN -0.101 nan 8.210 nan 0.000 0.405 375 F N 1.746 121.659 119.950 -0.061 0.000 2.095 375 F HA -0.256 4.267 4.527 -0.006 0.000 0.298 375 F C 2.761 178.503 175.800 -0.098 0.000 1.104 375 F CA 1.705 59.544 58.000 -0.268 0.000 1.232 375 F CB -0.208 38.717 39.000 -0.125 0.000 0.987 375 F HN -0.144 nan 8.300 nan 0.000 0.475 376 R N -0.801 119.836 120.500 0.227 0.000 2.091 376 R HA -0.195 4.141 4.340 -0.007 0.000 0.238 376 R C 2.252 178.535 176.300 -0.028 0.000 1.136 376 R CA 1.650 57.810 56.100 0.099 0.000 0.959 376 R CB -0.922 29.433 30.300 0.093 0.000 0.856 376 R HN 0.502 nan 8.270 nan 0.000 0.437 377 H N 0.209 119.251 119.070 -0.045 0.000 2.353 377 H HA -0.069 4.483 4.556 -0.007 0.000 0.300 377 H C 2.201 177.462 175.328 -0.112 0.000 1.090 377 H CA 1.544 57.556 56.048 -0.061 0.000 1.327 377 H CB 0.065 29.805 29.762 -0.036 0.000 1.383 377 H HN 0.188 nan 8.280 nan 0.000 0.508 378 I N 0.440 120.962 120.570 -0.079 0.000 2.353 378 I HA -0.157 4.009 4.170 -0.007 0.000 0.248 378 I C 0.785 176.755 176.117 -0.245 0.000 1.119 378 I CA 0.581 61.771 61.300 -0.184 0.000 1.417 378 I CB -0.039 37.794 38.000 -0.278 0.000 1.078 378 I HN -0.024 nan 8.210 nan 0.000 0.421 379 D N 1.631 121.826 120.400 -0.342 0.000 2.541 379 D HA -0.001 4.635 4.640 -0.007 0.000 0.231 379 D C 1.172 177.386 176.300 -0.144 0.000 1.163 379 D CA 0.373 54.205 54.000 -0.281 0.000 1.077 379 D CB 0.347 40.965 40.800 -0.303 0.000 1.110 379 D HN 0.061 nan 8.370 nan 0.000 0.499 380 K N 1.153 121.485 120.400 -0.113 0.000 2.057 380 K HA -0.150 4.166 4.320 -0.007 0.000 0.207 380 K C 1.539 178.102 176.600 -0.061 0.000 1.049 380 K CA 1.198 57.438 56.287 -0.080 0.000 0.931 380 K CB 0.090 32.554 32.500 -0.060 0.000 0.714 380 K HN 0.339 nan 8.250 nan 0.000 0.440 381 N N -0.279 118.391 118.700 -0.050 0.000 2.461 381 N HA -0.012 4.724 4.740 -0.007 0.000 0.188 381 N C 0.875 176.365 175.510 -0.033 0.000 1.134 381 N CA 0.975 54.004 53.050 -0.035 0.000 0.878 381 N CB 0.015 38.489 38.487 -0.023 0.000 0.972 381 N HN 0.211 nan 8.380 nan 0.000 0.456 382 G N 1.441 110.218 108.800 -0.038 0.000 2.203 382 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.263 382 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.263 382 G C 0.397 175.295 174.900 -0.002 0.000 1.012 382 G CA 0.676 45.764 45.100 -0.020 0.000 0.749 382 G HN 0.698 nan 8.290 nan 0.000 0.512 383 D N -0.300 120.096 120.400 -0.006 0.000 2.363 383 D HA 0.296 4.932 4.640 -0.007 0.000 0.226 383 D C 1.804 178.119 176.300 0.025 0.000 1.020 383 D CA 0.627 54.622 54.000 -0.008 0.000 0.892 383 D CB -0.737 40.041 40.800 -0.037 0.000 0.900 383 D HN 1.568 nan 8.370 nan 0.000 0.531 384 G N 0.361 109.223 108.800 0.104 0.000 2.162 384 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.260 384 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.260 384 G C -0.050 175.059 174.900 0.348 0.000 0.976 384 G CA 0.494 45.722 45.100 0.215 0.000 0.655 384 G HN 0.742 nan 8.290 nan 0.000 0.533 385 Q N -0.882 119.056 119.800 0.229 0.000 2.416 385 Q HA 0.772 5.108 4.340 -0.007 0.000 0.281 385 Q C -0.828 175.201 176.000 0.049 0.000 1.067 385 Q CA -1.344 54.592 55.803 0.221 0.000 0.809 385 Q CB 1.685 30.449 28.738 0.043 0.000 1.418 385 Q HN 0.282 nan 8.270 nan 0.000 0.411 386 L N 2.725 123.971 121.223 0.037 0.000 2.276 386 L HA 0.404 4.740 4.340 -0.007 0.000 0.286 386 L C -0.597 176.333 176.870 0.099 0.000 1.024 386 L CA -0.839 53.952 54.840 -0.083 0.000 0.826 386 L CB 0.654 42.561 42.059 -0.253 0.000 1.211 386 L HN 0.751 nan 8.230 nan 0.000 0.422 387 D N 1.479 121.949 120.400 0.116 0.000 2.423 387 D HA 0.140 4.776 4.640 -0.007 0.000 0.255 387 D C 1.016 177.305 176.300 -0.018 0.000 1.174 387 D CA -0.756 53.299 54.000 0.092 0.000 1.008 387 D CB 0.994 41.892 40.800 0.163 0.000 1.101 387 D HN 0.290 nan 8.370 nan 0.000 0.516 388 R N -0.839 119.617 120.500 -0.074 0.000 2.105 388 R HA -0.228 4.108 4.340 -0.007 0.000 0.239 388 R C 1.806 178.091 176.300 -0.026 0.000 1.135 388 R CA 1.518 57.587 56.100 -0.052 0.000 0.967 388 R CB -0.088 30.168 30.300 -0.074 0.000 0.861 388 R HN 0.549 nan 8.270 nan 0.000 0.442 389 Q N 0.747 120.533 119.800 -0.022 0.000 2.123 389 Q HA -0.125 4.211 4.340 -0.007 0.000 0.199 389 Q C 1.462 177.455 176.000 -0.011 0.000 0.966 389 Q CA 1.795 57.590 55.803 -0.013 0.000 0.845 389 Q CB 0.113 28.846 28.738 -0.008 0.000 0.907 389 Q HN 0.401 nan 8.270 nan 0.000 0.439 390 E N -0.405 119.784 120.200 -0.019 0.000 2.072 390 E HA -0.145 4.201 4.350 -0.007 0.000 0.191 390 E C 1.954 178.533 176.600 -0.036 0.000 0.985 390 E CA 1.110 57.487 56.400 -0.039 0.000 0.801 390 E CB -0.099 29.558 29.700 -0.071 0.000 0.750 390 E HN 0.340 nan 8.360 nan 0.000 0.452 391 L N 0.575 121.784 121.223 -0.023 0.000 2.083 391 L HA -0.191 4.145 4.340 -0.007 0.000 0.209 391 L C 2.324 179.242 176.870 0.079 0.000 1.083 391 L CA 0.846 55.695 54.840 0.015 0.000 0.752 391 L CB -0.247 41.829 42.059 0.028 0.000 0.899 391 L HN 0.163 nan 8.230 nan 0.000 0.433 392 I N -0.272 120.327 120.570 0.049 0.000 2.133 392 I HA -0.286 3.880 4.170 -0.007 0.000 0.238 392 I C 2.077 178.232 176.117 0.062 0.000 1.074 392 I CA 1.326 62.654 61.300 0.047 0.000 1.342 392 I CB -0.365 37.636 38.000 0.002 0.000 1.053 392 I HN 0.232 nan 8.210 nan 0.000 0.404 393 D N 0.730 121.149 120.400 0.031 0.000 2.178 393 D HA -0.127 4.509 4.640 -0.007 0.000 0.201 393 D C 1.929 178.252 176.300 0.039 0.000 0.980 393 D CA 1.491 55.506 54.000 0.025 0.000 0.842 393 D CB -0.439 40.363 40.800 0.004 0.000 0.948 393 D HN 0.425 nan 8.370 nan 0.000 0.472 394 G N -1.026 107.795 108.800 0.036 0.000 3.284 394 G HA2 -0.103 3.853 3.960 -0.007 0.000 0.236 394 G HA3 -0.103 3.853 3.960 -0.007 0.000 0.236 394 G C 1.081 176.001 174.900 0.032 0.000 1.158 394 G CA -0.390 44.721 45.100 0.019 0.000 0.774 394 G HN 0.193 nan 8.290 nan 0.000 0.545 395 Y N 1.874 122.164 120.300 -0.016 0.000 2.193 395 Y HA -0.281 4.265 4.550 -0.007 0.000 0.285 395 Y C 2.927 178.826 175.900 -0.002 0.000 1.166 395 Y CA 2.040 60.136 58.100 -0.006 0.000 1.181 395 Y CB -0.022 38.432 38.460 -0.010 0.000 0.976 395 Y HN 0.318 nan 8.280 nan 0.000 0.520 396 S N -0.166 115.552 115.700 0.029 0.000 2.419 396 S HA -0.192 4.274 4.470 -0.007 0.000 0.235 396 S C 1.974 176.519 174.600 -0.091 0.000 1.019 396 S CA 1.362 59.550 58.200 -0.021 0.000 0.982 396 S CB -0.309 62.906 63.200 0.025 0.000 0.789 396 S HN 0.428 nan 8.310 nan 0.000 0.490 397 K N 0.780 121.126 120.400 -0.089 0.000 2.217 397 K HA 0.167 4.483 4.320 -0.007 0.000 0.202 397 K C 1.967 178.506 176.600 -0.102 0.000 1.051 397 K CA 0.661 56.896 56.287 -0.088 0.000 0.952 397 K CB -0.435 32.030 32.500 -0.060 0.000 0.736 397 K HN 0.467 nan 8.250 nan 0.000 0.453 398 L N 1.113 122.224 121.223 -0.186 0.000 2.313 398 L HA -0.056 4.280 4.340 -0.007 0.000 0.214 398 L C 1.364 178.091 176.870 -0.238 0.000 1.119 398 L CA 0.283 55.004 54.840 -0.199 0.000 0.809 398 L CB -0.171 41.718 42.059 -0.282 0.000 0.933 398 L HN 0.078 nan 8.230 nan 0.000 0.449 402 E N 1.752 121.957 120.200 0.010 0.000 2.404 402 E HA 0.338 4.684 4.350 -0.007 0.000 0.261 402 E C -0.346 176.262 176.600 0.013 0.000 1.074 402 E CA -0.173 56.232 56.400 0.008 0.000 0.917 402 E CB 1.132 30.826 29.700 -0.010 0.000 0.965 402 E HN 0.330 nan 8.360 nan 0.000 0.433 403 V N 0.468 120.382 119.914 0.001 0.000 2.815 403 V HA 0.575 4.691 4.120 -0.007 0.000 0.314 403 V C 0.044 176.059 176.094 -0.132 0.000 1.064 403 V CA -1.178 61.102 62.300 -0.034 0.000 0.952 403 V CB 1.589 33.414 31.823 0.004 0.000 1.020 403 V HN 0.774 nan 8.190 nan 0.000 0.439 404 A N 1.829 124.500 122.820 -0.248 0.000 2.371 404 A HA 0.519 4.835 4.320 -0.007 0.000 0.257 404 A C 1.222 178.514 177.584 -0.486 0.000 1.089 404 A CA 0.258 51.998 52.037 -0.495 0.000 0.794 404 A CB 1.086 19.527 19.000 -0.932 0.000 1.029 404 A HN 1.214 nan 8.150 nan 0.000 0.488 405 V N 1.937 121.578 119.914 -0.455 0.000 2.380 405 V HA -0.246 3.870 4.120 -0.007 0.000 0.251 405 V C 1.703 177.703 176.094 -0.156 0.000 1.063 405 V CA 2.855 65.014 62.300 -0.235 0.000 1.055 405 V CB -0.927 30.825 31.823 -0.119 0.000 0.657 405 V HN 0.924 nan 8.190 nan 0.000 0.455 406 F N -1.206 118.736 119.950 -0.013 0.000 2.797 406 F HA 0.311 4.834 4.527 -0.006 0.000 0.302 406 F C 1.470 177.253 175.800 -0.027 0.000 1.130 406 F CA 0.407 58.396 58.000 -0.018 0.000 1.387 406 F CB -0.683 38.309 39.000 -0.014 0.000 1.107 406 F HN 0.144 nan 8.300 nan 0.000 0.577 407 D N 0.977 121.347 120.400 -0.049 0.000 2.349 407 D HA 0.057 4.693 4.640 -0.007 0.000 0.224 407 D C 2.074 178.344 176.300 -0.050 0.000 1.029 407 D CA 0.304 54.292 54.000 -0.019 0.000 0.879 407 D CB -0.023 40.711 40.800 -0.110 0.000 0.906 407 D HN 0.328 nan 8.370 nan 0.000 0.528 408 L N 0.807 122.008 121.223 -0.036 0.000 2.013 408 L HA -0.175 4.161 4.340 -0.007 0.000 0.212 408 L C -0.505 176.337 176.870 -0.047 0.000 1.073 408 L CA 1.508 56.319 54.840 -0.048 0.000 0.753 408 L CB -1.288 40.757 42.059 -0.024 0.000 0.890 408 L HN 0.149 nan 8.230 nan 0.000 0.432 409 P HA -0.220 nan 4.420 nan 0.000 0.216 409 P C 1.486 178.760 177.300 -0.043 0.000 1.153 409 P CA 1.308 64.395 63.100 -0.021 0.000 0.858 409 P CB -0.044 31.656 31.700 0.000 0.000 0.789 410 Q N -0.571 119.197 119.800 -0.054 0.000 2.123 410 Q HA -0.076 4.260 4.340 -0.007 0.000 0.199 410 Q C 2.136 178.034 176.000 -0.171 0.000 0.966 410 Q CA 1.099 56.852 55.803 -0.083 0.000 0.845 410 Q CB -0.522 28.179 28.738 -0.062 0.000 0.907 410 Q HN 0.248 nan 8.270 nan 0.000 0.439 411 I N 0.957 121.381 120.570 -0.243 0.000 2.163 411 I HA -0.293 3.873 4.170 -0.007 0.000 0.243 411 I C 2.220 178.199 176.117 -0.230 0.000 1.085 411 I CA 1.320 62.374 61.300 -0.411 0.000 1.347 411 I CB -0.237 37.547 38.000 -0.360 0.000 1.044 411 I HN 0.214 nan 8.210 nan 0.000 0.408 412 E N 0.084 120.209 120.200 -0.125 0.000 2.085 412 E HA -0.255 4.091 4.350 -0.007 0.000 0.194 412 E C 2.296 178.864 176.600 -0.053 0.000 0.994 412 E CA 1.708 58.067 56.400 -0.068 0.000 0.801 412 E CB -0.181 29.491 29.700 -0.047 0.000 0.743 412 E HN 0.405 nan 8.360 nan 0.000 0.453 413 S N 0.667 116.332 115.700 -0.058 0.000 2.368 413 S HA -0.204 4.262 4.470 -0.007 0.000 0.225 413 S C 1.958 176.542 174.600 -0.026 0.000 1.030 413 S CA 1.409 59.587 58.200 -0.036 0.000 0.999 413 S CB -0.053 63.127 63.200 -0.034 0.000 0.844 413 S HN 0.074 nan 8.310 nan 0.000 0.459 414 E N 0.656 120.824 120.200 -0.054 0.000 2.077 414 E HA -0.043 4.303 4.350 -0.007 0.000 0.193 414 E C 2.016 178.655 176.600 0.065 0.000 0.989 414 E CA 1.140 57.540 56.400 -0.001 0.000 0.800 414 E CB -0.592 29.061 29.700 -0.077 0.000 0.746 414 E HN 0.386 nan 8.360 nan 0.000 0.452 415 V N 1.410 121.346 119.914 0.036 0.000 2.295 415 V HA -0.248 3.868 4.120 -0.007 0.000 0.246 415 V C 1.634 177.750 176.094 0.037 0.000 1.049 415 V CA 2.094 64.433 62.300 0.064 0.000 1.024 415 V CB -0.488 31.359 31.823 0.039 0.000 0.648 415 V HN 0.269 nan 8.190 nan 0.000 0.447 416 D N 0.363 120.772 120.400 0.014 0.000 2.149 416 D HA -0.140 4.496 4.640 -0.007 0.000 0.198 416 D C 2.182 178.494 176.300 0.021 0.000 0.990 416 D CA 1.624 55.630 54.000 0.009 0.000 0.839 416 D CB -0.174 40.626 40.800 0.000 0.000 0.948 416 D HN 0.474 nan 8.370 nan 0.000 0.460 417 A N 0.643 123.482 122.820 0.031 0.000 1.929 417 A HA -0.088 4.228 4.320 -0.007 0.000 0.216 417 A C 2.362 179.973 177.584 0.044 0.000 1.176 417 A CA 0.616 52.676 52.037 0.038 0.000 0.628 417 A CB -0.555 18.470 19.000 0.043 0.000 0.816 417 A HN 0.148 nan 8.150 nan 0.000 0.444 418 I N -0.348 120.256 120.570 0.057 0.000 2.142 418 I HA -0.276 3.890 4.170 -0.007 0.000 0.240 418 I C 2.377 178.511 176.117 0.029 0.000 1.078 418 I CA 1.268 62.602 61.300 0.056 0.000 1.343 418 I CB -0.371 37.685 38.000 0.092 0.000 1.046 418 I HN 0.273 nan 8.210 nan 0.000 0.405 419 L N 0.378 121.616 121.223 0.025 0.000 2.042 419 L HA -0.161 4.175 4.340 -0.007 0.000 0.210 419 L C 2.664 179.536 176.870 0.003 0.000 1.076 419 L CA 1.649 56.492 54.840 0.004 0.000 0.749 419 L CB -1.148 40.909 42.059 -0.004 0.000 0.893 419 L HN 0.337 nan 8.230 nan 0.000 0.432 420 G N -0.619 108.194 108.800 0.021 0.000 2.418 420 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.217 420 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.217 420 G C 1.706 176.638 174.900 0.054 0.000 1.158 420 G CA 0.820 45.944 45.100 0.040 0.000 0.771 420 G HN 0.480 nan 8.290 nan 0.000 0.545 421 A N 0.254 123.096 122.820 0.038 0.000 1.975 421 A HA 0.572 4.888 4.320 -0.007 0.000 0.215 421 A C 2.474 180.044 177.584 -0.023 0.000 1.170 421 A CA 1.879 53.946 52.037 0.050 0.000 0.656 421 A CB -0.188 18.836 19.000 0.040 0.000 0.821 421 A HN 0.714 nan 8.150 nan 0.000 0.449 422 A N -1.036 121.696 122.820 -0.147 0.000 2.108 422 A HA 0.225 4.541 4.320 -0.007 0.000 0.206 422 A C 0.669 177.891 177.584 -0.605 0.000 1.212 422 A CA 0.585 52.363 52.037 -0.431 0.000 0.843 422 A CB -0.011 18.863 19.000 -0.210 0.000 0.902 422 A HN 0.282 nan 8.150 nan 0.000 0.477 423 D N 0.074 120.328 120.400 -0.243 0.000 2.508 423 D HA 0.269 4.905 4.640 -0.007 0.000 0.224 423 D C 0.573 176.864 176.300 -0.015 0.000 1.171 423 D CA -0.305 53.618 54.000 -0.128 0.000 1.006 423 D CB -0.704 40.086 40.800 -0.017 0.000 1.073 423 D HN 0.410 nan 8.370 nan 0.000 0.513 424 F N 0.682 120.673 119.950 0.067 0.000 2.134 424 F HA -0.161 4.362 4.527 -0.007 0.000 0.299 424 F C 2.182 178.017 175.800 0.058 0.000 1.097 424 F CA 0.586 58.619 58.000 0.054 0.000 1.264 424 F CB 0.050 39.077 39.000 0.044 0.000 1.001 424 F HN 0.298 nan 8.300 nan 0.000 0.479 425 D N -0.098 120.443 120.400 0.235 0.000 2.328 425 D HA -0.081 4.555 4.640 -0.007 0.000 0.226 425 D C 0.443 176.821 176.300 0.129 0.000 1.066 425 D CA 0.069 54.166 54.000 0.163 0.000 0.861 425 D CB -0.475 40.409 40.800 0.140 0.000 0.912 425 D HN 0.047 nan 8.370 nan 0.000 0.521 426 R N 0.603 121.175 120.500 0.121 0.000 3.610 426 R HA -0.195 4.141 4.340 -0.007 0.000 0.274 426 R C 0.290 176.637 176.300 0.077 0.000 1.123 426 R CA 1.005 57.157 56.100 0.088 0.000 0.747 426 R CB -2.797 27.553 30.300 0.084 0.000 1.149 426 R HN 0.570 nan 8.270 nan 0.000 0.471 427 N N -0.323 118.440 118.700 0.105 0.000 2.398 427 N HA 0.015 4.751 4.740 -0.007 0.000 0.188 427 N C 1.129 176.681 175.510 0.069 0.000 1.122 427 N CA 0.961 54.093 53.050 0.137 0.000 0.866 427 N CB 0.299 38.916 38.487 0.217 0.000 0.970 427 N HN 0.449 nan 8.380 nan 0.000 0.462 428 G N -1.043 107.736 108.800 -0.035 0.000 2.143 428 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.249 428 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.249 428 G C -0.709 173.936 174.900 -0.425 0.000 0.981 428 G CA 0.479 45.436 45.100 -0.238 0.000 0.665 428 G HN 0.458 nan 8.290 nan 0.000 0.528 429 Y N -1.140 119.176 120.300 0.027 0.000 2.545 429 Y HA 0.688 5.234 4.550 -0.006 0.000 0.348 429 Y C 0.452 176.376 175.900 0.041 0.000 1.002 429 Y CA -1.330 56.789 58.100 0.031 0.000 1.039 429 Y CB 1.528 40.014 38.460 0.042 0.000 1.271 429 Y HN 0.049 nan 8.280 nan 0.000 0.467 430 I N 3.620 124.322 120.570 0.220 0.000 2.330 430 I HA 0.193 4.359 4.170 -0.007 0.000 0.286 430 I C -0.699 175.598 176.117 0.299 0.000 1.025 430 I CA -0.649 60.766 61.300 0.191 0.000 1.197 430 I CB 0.472 38.576 38.000 0.173 0.000 1.358 430 I HN 0.647 nan 8.210 nan 0.000 0.467 431 D N 4.526 125.073 120.400 0.246 0.000 2.411 431 D HA -0.046 4.590 4.640 -0.007 0.000 0.251 431 D C 0.980 177.417 176.300 0.228 0.000 1.201 431 D CA -0.272 53.887 54.000 0.265 0.000 0.996 431 D CB 0.644 41.534 40.800 0.150 0.000 1.101 431 D HN 0.431 nan 8.370 nan 0.000 0.504 432 Y N 0.487 120.687 120.300 -0.166 0.000 2.165 432 Y HA -0.239 4.306 4.550 -0.007 0.000 0.286 432 Y C 2.393 178.220 175.900 -0.122 0.000 1.155 432 Y CA 2.214 59.999 58.100 -0.524 0.000 1.164 432 Y CB -0.482 37.546 38.460 -0.720 0.000 0.978 432 Y HN 0.370 nan 8.280 nan 0.000 0.513 433 S N 0.055 115.691 115.700 -0.106 0.000 2.370 433 S HA -0.228 4.238 4.470 -0.007 0.000 0.226 433 S C 1.795 176.369 174.600 -0.043 0.000 1.033 433 S CA 1.729 59.883 58.200 -0.075 0.000 1.011 433 S CB -0.321 62.901 63.200 0.037 0.000 0.852 433 S HN 0.591 nan 8.310 nan 0.000 0.457 434 E N -0.003 120.199 120.200 0.003 0.000 2.106 434 E HA -0.082 4.264 4.350 -0.007 0.000 0.192 434 E C 1.755 178.314 176.600 -0.068 0.000 0.984 434 E CA 0.840 57.197 56.400 -0.072 0.000 0.806 434 E CB -0.193 29.410 29.700 -0.162 0.000 0.750 434 E HN 0.481 nan 8.360 nan 0.000 0.458 435 F N 1.151 121.019 119.950 -0.135 0.000 2.102 435 F HA -0.214 4.309 4.527 -0.007 0.000 0.298 435 F C 2.097 177.792 175.800 -0.174 0.000 1.105 435 F CA 1.088 59.033 58.000 -0.093 0.000 1.239 435 F CB -0.305 38.745 39.000 0.084 0.000 0.991 435 F HN -0.203 nan 8.300 nan 0.000 0.474 436 V N -0.130 119.597 119.914 -0.312 0.000 2.343 436 V HA -0.332 3.784 4.120 -0.007 0.000 0.247 436 V C 2.314 178.277 176.094 -0.218 0.000 1.051 436 V CA 2.395 64.484 62.300 -0.352 0.000 1.036 436 V CB -1.234 30.342 31.823 -0.413 0.000 0.654 436 V HN 0.430 nan 8.190 nan 0.000 0.451 437 T N 0.882 115.368 114.554 -0.113 0.000 2.665 437 T HA -0.204 4.142 4.350 -0.007 0.000 0.268 437 T C 1.880 176.573 174.700 -0.011 0.000 1.035 437 T CA 2.105 64.213 62.100 0.014 0.000 1.151 437 T CB -0.405 68.594 68.868 0.218 0.000 0.862 437 T HN 0.554 nan 8.240 nan 0.000 0.438 438 V N -0.462 119.397 119.914 -0.092 0.000 2.788 438 V HA 0.418 4.534 4.120 -0.007 0.000 0.251 438 V C 2.332 178.314 176.094 -0.187 0.000 1.068 438 V CA 1.021 63.260 62.300 -0.102 0.000 1.090 438 V CB -0.936 30.816 31.823 -0.118 0.000 0.710 438 V HN 0.414 nan 8.190 nan 0.000 0.467 439 A N -0.572 122.041 122.820 -0.346 0.000 2.115 439 A HA 0.447 4.763 4.320 -0.007 0.000 0.211 439 A C 1.357 178.789 177.584 -0.254 0.000 1.169 439 A CA 0.152 51.952 52.037 -0.394 0.000 0.787 439 A CB -0.202 18.314 19.000 -0.806 0.000 0.858 439 A HN 0.534 nan 8.150 nan 0.000 0.474 440 M N 1.335 120.814 119.600 -0.203 0.000 2.248 440 M HA 0.084 4.560 4.480 -0.007 0.000 0.337 440 M C -0.283 175.970 176.300 -0.078 0.000 1.121 440 M CA -0.164 55.063 55.300 -0.121 0.000 1.155 440 M CB 0.390 32.932 32.600 -0.096 0.000 1.514 440 M HN 0.363 nan 8.290 nan 0.000 0.452 441 D N 2.664 123.032 120.400 -0.053 0.000 2.472 441 D HA -0.033 4.603 4.640 -0.007 0.000 0.248 441 D C 0.686 176.970 176.300 -0.027 0.000 1.174 441 D CA 0.004 53.983 54.000 -0.035 0.000 0.883 441 D CB 0.803 41.589 40.800 -0.023 0.000 1.149 441 D HN 0.411 nan 8.370 nan 0.000 0.488 442 R N 3.654 124.139 120.500 -0.024 0.000 2.152 442 R HA -0.116 4.220 4.340 -0.007 0.000 0.232 442 R C 1.766 178.060 176.300 -0.009 0.000 1.117 442 R CA 0.995 57.085 56.100 -0.018 0.000 0.981 442 R CB -0.708 29.581 30.300 -0.019 0.000 0.870 442 R HN 0.574 nan 8.270 nan 0.000 0.451 443 K N 0.643 121.039 120.400 -0.007 0.000 2.063 443 K HA -0.127 4.189 4.320 -0.007 0.000 0.208 443 K C 1.813 178.417 176.600 0.006 0.000 1.048 443 K CA 1.958 58.245 56.287 -0.000 0.000 0.928 443 K CB 0.046 32.546 32.500 -0.001 0.000 0.713 443 K HN 0.305 nan 8.250 nan 0.000 0.442 444 S N 0.279 115.980 115.700 0.003 0.000 2.421 444 S HA -0.073 4.393 4.470 -0.007 0.000 0.224 444 S C 1.845 176.452 174.600 0.012 0.000 1.035 444 S CA 0.379 58.584 58.200 0.009 0.000 0.953 444 S CB -0.302 62.901 63.200 0.006 0.000 0.810 444 S HN 0.232 nan 8.310 nan 0.000 0.497 445 L N 1.476 122.701 121.223 0.003 0.000 2.083 445 L HA 0.257 4.593 4.340 -0.007 0.000 0.209 445 L C 1.357 178.242 176.870 0.024 0.000 1.083 445 L CA 1.600 56.444 54.840 0.007 0.000 0.752 445 L CB -0.639 41.416 42.059 -0.008 0.000 0.899 445 L HN 0.372 nan 8.230 nan 0.000 0.433 446 L N -0.172 121.063 121.223 0.019 0.000 2.912 446 L HA 0.243 4.579 4.340 -0.007 0.000 0.240 446 L C 0.791 177.686 176.870 0.042 0.000 1.262 446 L CA -0.275 54.580 54.840 0.026 0.000 1.058 446 L CB -0.666 41.394 42.059 0.001 0.000 1.383 446 L HN 0.198 nan 8.230 nan 0.000 0.512 447 S N -1.184 114.547 115.700 0.052 0.000 2.572 447 S HA 0.051 4.517 4.470 -0.007 0.000 0.279 447 S C 1.173 175.829 174.600 0.094 0.000 1.341 447 S CA -0.484 57.752 58.200 0.060 0.000 1.043 447 S CB 1.641 64.871 63.200 0.051 0.000 0.887 447 S HN 0.338 nan 8.310 nan 0.000 0.516 448 K N 1.368 121.826 120.400 0.097 0.000 2.074 448 K HA -0.227 4.089 4.320 -0.007 0.000 0.209 448 K C 1.791 178.490 176.600 0.165 0.000 1.048 448 K CA 2.113 58.487 56.287 0.145 0.000 0.926 448 K CB -0.476 32.097 32.500 0.122 0.000 0.713 448 K HN 0.921 nan 8.250 nan 0.000 0.444 449 D N 0.340 120.807 120.400 0.112 0.000 2.144 449 D HA -0.216 4.420 4.640 -0.007 0.000 0.199 449 D C 1.355 177.734 176.300 0.132 0.000 0.984 449 D CA 1.255 55.314 54.000 0.098 0.000 0.834 449 D CB -0.125 40.714 40.800 0.065 0.000 0.955 449 D HN 0.247 nan 8.370 nan 0.000 0.465 450 K N 0.043 120.527 120.400 0.140 0.000 2.097 450 K HA -0.000 4.316 4.320 -0.007 0.000 0.205 450 K C 2.548 179.311 176.600 0.271 0.000 1.050 450 K CA 0.458 56.846 56.287 0.168 0.000 0.938 450 K CB -0.035 32.539 32.500 0.124 0.000 0.718 450 K HN 0.138 nan 8.250 nan 0.000 0.442 451 L N 1.266 122.673 121.223 0.306 0.000 2.046 451 L HA -0.198 4.138 4.340 -0.007 0.000 0.208 451 L C 2.202 179.447 176.870 0.624 0.000 1.077 451 L CA 1.488 56.615 54.840 0.478 0.000 0.747 451 L CB -0.209 42.088 42.059 0.396 0.000 0.896 451 L HN 0.187 nan 8.230 nan 0.000 0.432 452 E N -0.820 119.627 120.200 0.411 0.000 2.047 452 E HA -0.171 4.175 4.350 -0.007 0.000 0.191 452 E C 2.286 178.994 176.600 0.180 0.000 0.987 452 E CA 1.479 57.963 56.400 0.140 0.000 0.799 452 E CB -0.042 29.631 29.700 -0.045 0.000 0.752 452 E HN 0.361 nan 8.360 nan 0.000 0.449 453 S N 0.819 116.640 115.700 0.202 0.000 2.368 453 S HA -0.152 4.314 4.470 -0.007 0.000 0.225 453 S C 2.118 176.904 174.600 0.309 0.000 1.030 453 S CA 0.926 59.252 58.200 0.210 0.000 0.999 453 S CB -0.192 63.125 63.200 0.194 0.000 0.844 453 S HN 0.370 nan 8.310 nan 0.000 0.459 454 A N 1.122 124.197 122.820 0.425 0.000 1.877 454 A HA -0.066 4.250 4.320 -0.007 0.000 0.216 454 A C 1.904 179.641 177.584 0.255 0.000 1.186 454 A CA 1.405 53.775 52.037 0.555 0.000 0.620 454 A CB -0.904 18.542 19.000 0.743 0.000 0.822 454 A HN 0.479 nan 8.150 nan 0.000 0.443 455 F N 0.685 120.526 119.950 -0.182 0.000 2.102 455 F HA -0.217 4.307 4.527 -0.005 0.000 0.298 455 F C 2.465 178.161 175.800 -0.174 0.000 1.105 455 F CA 2.305 59.968 58.000 -0.562 0.000 1.239 455 F CB -0.374 38.431 39.000 -0.325 0.000 0.991 455 F HN 0.303 nan 8.300 nan 0.000 0.474 456 Q N -0.321 119.491 119.800 0.020 0.000 2.291 456 Q HA -0.221 4.115 4.340 -0.007 0.000 0.206 456 Q C 2.000 177.944 176.000 -0.092 0.000 0.976 456 Q CA 1.465 57.246 55.803 -0.037 0.000 0.875 456 Q CB -0.139 28.623 28.738 0.041 0.000 0.927 456 Q HN 0.209 nan 8.270 nan 0.000 0.450 457 K N 0.213 120.573 120.400 -0.067 0.000 2.062 457 K HA -0.079 4.237 4.320 -0.007 0.000 0.205 457 K C 1.264 177.701 176.600 -0.271 0.000 1.051 457 K CA 1.213 57.387 56.287 -0.188 0.000 0.941 457 K CB -0.072 32.198 32.500 -0.384 0.000 0.719 457 K HN 0.073 nan 8.250 nan 0.000 0.440 458 F N 0.683 120.410 119.950 -0.371 0.000 2.234 458 F HA 0.007 4.531 4.527 -0.005 0.000 0.296 458 F C 0.879 176.465 175.800 -0.356 0.000 1.089 458 F CA 0.929 58.732 58.000 -0.329 0.000 1.343 458 F CB -0.329 38.480 39.000 -0.318 0.000 1.040 458 F HN 0.011 nan 8.300 nan 0.000 0.498 459 D N 0.443 120.636 120.400 -0.345 0.000 2.600 459 D HA 0.018 4.654 4.640 -0.007 0.000 0.226 459 D C 1.233 177.424 176.300 -0.182 0.000 1.119 459 D CA 0.237 54.031 54.000 -0.344 0.000 1.051 459 D CB -0.019 40.435 40.800 -0.578 0.000 1.106 459 D HN 0.304 nan 8.370 nan 0.000 0.491 460 Q N 0.795 120.516 119.800 -0.133 0.000 2.077 460 Q HA -0.194 4.142 4.340 -0.007 0.000 0.206 460 Q C 1.234 177.191 176.000 -0.072 0.000 0.989 460 Q CA 1.731 57.474 55.803 -0.099 0.000 0.853 460 Q CB 0.007 28.691 28.738 -0.090 0.000 0.907 460 Q HN 0.552 nan 8.270 nan 0.000 0.418 461 D N -0.982 119.381 120.400 -0.062 0.000 2.363 461 D HA 0.000 4.636 4.640 -0.007 0.000 0.226 461 D C 0.945 177.228 176.300 -0.030 0.000 1.020 461 D CA 0.854 54.830 54.000 -0.041 0.000 0.892 461 D CB -0.303 40.476 40.800 -0.035 0.000 0.900 461 D HN 0.327 nan 8.370 nan 0.000 0.531 462 G N 1.841 110.619 108.800 -0.036 0.000 2.225 462 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.267 462 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.267 462 G C 0.735 175.645 174.900 0.018 0.000 1.024 462 G CA 0.598 45.691 45.100 -0.011 0.000 0.784 462 G HN 0.602 nan 8.290 nan 0.000 0.507 463 N N 0.032 118.745 118.700 0.021 0.000 2.398 463 N HA 0.310 5.046 4.740 -0.007 0.000 0.188 463 N C 1.676 177.238 175.510 0.086 0.000 1.122 463 N CA 0.980 54.055 53.050 0.041 0.000 0.866 463 N CB -0.206 38.297 38.487 0.027 0.000 0.970 463 N HN 1.620 nan 8.380 nan 0.000 0.462 464 G N 0.192 109.083 108.800 0.152 0.000 2.175 464 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.244 464 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.244 464 G C -0.366 174.771 174.900 0.395 0.000 0.982 464 G CA 0.382 45.647 45.100 0.275 0.000 0.641 464 G HN 0.758 nan 8.290 nan 0.000 0.527 465 K N -0.249 120.312 120.400 0.269 0.000 2.498 465 K HA 0.751 5.067 4.320 -0.007 0.000 0.254 465 K C -0.754 175.898 176.600 0.087 0.000 0.933 465 K CA -1.298 55.140 56.287 0.253 0.000 0.806 465 K CB 2.156 34.761 32.500 0.176 0.000 1.301 465 K HN 0.127 nan 8.250 nan 0.000 0.432 466 I N 2.630 123.250 120.570 0.084 0.000 2.325 466 I HA 0.115 4.281 4.170 -0.007 0.000 0.291 466 I C 0.301 176.491 176.117 0.121 0.000 1.019 466 I CA -0.251 61.060 61.300 0.018 0.000 1.302 466 I CB 1.579 39.577 38.000 -0.003 0.000 1.401 466 I HN 0.804 nan 8.210 nan 0.000 0.485 467 S N 4.540 120.274 115.700 0.057 0.000 2.767 467 S HA 0.468 4.934 4.470 -0.007 0.000 0.300 467 S C 1.145 175.674 174.600 -0.119 0.000 1.123 467 S CA -0.922 57.275 58.200 -0.005 0.000 0.992 467 S CB 1.606 64.759 63.200 -0.078 0.000 1.138 467 S HN 0.335 nan 8.310 nan 0.000 0.550 468 V N 1.354 120.937 119.914 -0.551 0.000 2.231 468 V HA -0.267 3.849 4.120 -0.007 0.000 0.248 468 V C 2.260 178.175 176.094 -0.298 0.000 1.054 468 V CA 2.526 64.387 62.300 -0.732 0.000 1.015 468 V CB -1.750 29.353 31.823 -1.200 0.000 0.638 468 V HN 0.979 nan 8.190 nan 0.000 0.444 469 D N 0.504 120.752 120.400 -0.253 0.000 2.149 469 D HA -0.210 4.426 4.640 -0.007 0.000 0.198 469 D C 1.914 178.162 176.300 -0.087 0.000 0.990 469 D CA 1.543 55.455 54.000 -0.147 0.000 0.839 469 D CB -0.490 40.232 40.800 -0.131 0.000 0.948 469 D HN 0.574 nan 8.370 nan 0.000 0.460 470 E N -0.269 119.888 120.200 -0.071 0.000 2.150 470 E HA -0.080 4.266 4.350 -0.007 0.000 0.193 470 E C 1.943 178.555 176.600 0.021 0.000 0.985 470 E CA 0.144 56.524 56.400 -0.033 0.000 0.814 470 E CB -0.006 29.675 29.700 -0.032 0.000 0.752 470 E HN 0.204 nan 8.360 nan 0.000 0.466 471 L N 0.708 121.963 121.223 0.054 0.000 2.005 471 L HA -0.104 4.232 4.340 -0.007 0.000 0.207 471 L C 2.377 179.287 176.870 0.067 0.000 1.072 471 L CA 1.745 56.654 54.840 0.115 0.000 0.744 471 L CB -1.066 41.062 42.059 0.116 0.000 0.895 471 L HN 0.086 nan 8.230 nan 0.000 0.433 472 A N -0.657 122.160 122.820 -0.004 0.000 1.892 472 A HA -0.239 4.077 4.320 -0.007 0.000 0.218 472 A C 2.436 180.051 177.584 0.050 0.000 1.188 472 A CA 2.306 54.345 52.037 0.004 0.000 0.631 472 A CB -0.755 18.222 19.000 -0.039 0.000 0.822 472 A HN 0.550 nan 8.150 nan 0.000 0.447 473 S N -0.644 115.065 115.700 0.017 0.000 2.368 473 S HA -0.125 4.342 4.470 -0.007 0.000 0.225 473 S C 1.874 176.477 174.600 0.004 0.000 1.030 473 S CA 1.324 59.523 58.200 -0.001 0.000 0.999 473 S CB -0.550 62.628 63.200 -0.036 0.000 0.844 473 S HN 0.334 nan 8.310 nan 0.000 0.459 474 V N 0.856 120.778 119.914 0.014 0.000 2.332 474 V HA -0.145 3.972 4.120 -0.007 0.000 0.248 474 V C 1.730 177.848 176.094 0.040 0.000 1.055 474 V CA 1.630 63.898 62.300 -0.054 0.000 1.038 474 V CB -0.666 31.063 31.823 -0.158 0.000 0.651 474 V HN 0.433 nan 8.190 nan 0.000 0.450 475 F N 0.477 120.392 119.950 -0.058 0.000 2.811 475 F HA 0.363 4.885 4.527 -0.008 0.000 0.301 475 F C 1.756 177.547 175.800 -0.014 0.000 1.151 475 F CA 0.478 58.468 58.000 -0.016 0.000 1.412 475 F CB -0.617 38.397 39.000 0.023 0.000 1.113 475 F HN 0.272 nan 8.300 nan 0.000 0.579 476 G N 1.327 110.194 108.800 0.112 0.000 2.289 476 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.280 476 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.280 476 G C -0.288 174.652 174.900 0.066 0.000 1.089 476 G CA 0.159 45.292 45.100 0.056 0.000 0.939 476 G HN 0.321 nan 8.290 nan 0.000 0.499 481 E N 1.465 121.687 120.200 0.036 0.000 2.384 481 E HA 0.058 4.404 4.350 -0.007 0.000 0.266 481 E C 0.694 177.365 176.600 0.118 0.000 1.012 481 E CA 0.602 57.034 56.400 0.053 0.000 0.901 481 E CB 1.590 31.319 29.700 0.048 0.000 0.967 481 E HN 0.668 nan 8.360 nan 0.000 0.435 482 S N 3.626 119.399 115.700 0.121 0.000 2.372 482 S HA -0.258 4.208 4.470 -0.007 0.000 0.227 482 S C 1.741 176.495 174.600 0.258 0.000 1.044 482 S CA 1.975 60.315 58.200 0.234 0.000 1.050 482 S CB 0.072 63.362 63.200 0.150 0.000 0.901 482 S HN 0.491 nan 8.310 nan 0.000 0.447 483 K N -0.258 120.218 120.400 0.126 0.000 2.057 483 K HA -0.026 4.290 4.320 -0.007 0.000 0.206 483 K C 2.148 178.773 176.600 0.042 0.000 1.050 483 K CA 1.781 58.107 56.287 0.064 0.000 0.935 483 K CB -0.509 32.015 32.500 0.041 0.000 0.715 483 K HN 0.388 nan 8.250 nan 0.000 0.439 484 T N 0.784 115.378 114.554 0.067 0.000 2.746 484 T HA -0.189 4.157 4.350 -0.007 0.000 0.267 484 T C 1.257 175.986 174.700 0.047 0.000 1.039 484 T CA 1.369 63.494 62.100 0.042 0.000 1.142 484 T CB -0.383 68.512 68.868 0.046 0.000 0.866 484 T HN 0.525 nan 8.240 nan 0.000 0.444 485 W N 2.471 123.735 121.300 -0.059 0.000 2.354 485 W HA -0.134 4.523 4.660 -0.005 0.000 0.315 485 W C 1.563 178.051 176.519 -0.051 0.000 1.206 485 W CA 0.927 58.232 57.345 -0.068 0.000 1.290 485 W CB -0.335 29.093 29.460 -0.055 0.000 1.152 485 W HN 0.069 nan 8.180 nan 0.000 0.489 486 K N 1.048 121.096 120.400 -0.588 0.000 2.147 486 K HA -0.198 4.118 4.320 -0.007 0.000 0.205 486 K C 1.919 178.283 176.600 -0.393 0.000 1.049 486 K CA 2.118 58.021 56.287 -0.641 0.000 0.936 486 K CB -0.584 31.736 32.500 -0.300 0.000 0.722 486 K HN 0.594 nan 8.250 nan 0.000 0.446 487 E N 0.141 120.200 120.200 -0.234 0.000 2.216 487 E HA -0.090 4.256 4.350 -0.007 0.000 0.192 487 E C 1.961 178.455 176.600 -0.175 0.000 0.988 487 E CA 0.566 56.870 56.400 -0.159 0.000 0.834 487 E CB -0.263 29.389 29.700 -0.081 0.000 0.772 487 E HN 0.209 nan 8.360 nan 0.000 0.479 488 M N 0.734 120.211 119.600 -0.205 0.000 2.175 488 M HA -0.047 4.429 4.480 -0.007 0.000 0.264 488 M C 1.730 177.900 176.300 -0.216 0.000 1.063 488 M CA 1.153 56.343 55.300 -0.183 0.000 1.119 488 M CB 0.067 32.570 32.600 -0.162 0.000 1.377 488 M HN 0.130 nan 8.290 nan 0.000 0.415 489 I N -1.058 119.310 120.570 -0.336 0.000 3.793 489 I HA 0.052 4.218 4.170 -0.007 0.000 0.315 489 I C 1.020 176.987 176.117 -0.251 0.000 1.275 489 I CA 0.184 61.289 61.300 -0.325 0.000 1.214 489 I CB -1.204 36.460 38.000 -0.561 0.000 1.018 489 I HN 0.059 nan 8.210 nan 0.000 0.439 490 S N 1.683 117.252 115.700 -0.218 0.000 2.498 490 S HA 0.309 4.775 4.470 -0.007 0.000 0.281 490 S C 1.444 175.980 174.600 -0.106 0.000 1.265 490 S CA 0.747 58.858 58.200 -0.149 0.000 1.071 490 S CB 0.083 63.213 63.200 -0.117 0.000 0.894 490 S HN 0.769 nan 8.310 nan 0.000 0.491 491 G N 4.090 112.838 108.800 -0.085 0.000 2.162 491 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.260 491 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.260 491 G C 0.476 175.331 174.900 -0.075 0.000 0.976 491 G CA 0.655 45.717 45.100 -0.063 0.000 0.655 491 G HN 0.729 nan 8.290 nan 0.000 0.533 492 I N -0.664 119.851 120.570 -0.091 0.000 3.673 492 I HA 0.195 4.361 4.170 -0.007 0.000 0.281 492 I C 0.955 177.036 176.117 -0.060 0.000 1.182 492 I CA 0.192 61.441 61.300 -0.085 0.000 1.391 492 I CB 0.239 38.179 38.000 -0.100 0.000 1.383 492 I HN 0.067 nan 8.210 nan 0.000 0.456 493 D N 1.084 121.439 120.400 -0.076 0.000 2.545 493 D HA 0.060 4.696 4.640 -0.007 0.000 0.227 493 D C 1.187 177.462 176.300 -0.041 0.000 1.150 493 D CA 0.289 54.259 54.000 -0.049 0.000 1.046 493 D CB 0.438 41.186 40.800 -0.085 0.000 1.098 493 D HN 0.048 nan 8.370 nan 0.000 0.502 494 S N 2.507 118.190 115.700 -0.029 0.000 2.370 494 S HA -0.236 4.230 4.470 -0.007 0.000 0.226 494 S C 1.629 176.219 174.600 -0.016 0.000 1.033 494 S CA 1.334 59.518 58.200 -0.026 0.000 1.011 494 S CB -0.303 62.882 63.200 -0.025 0.000 0.852 494 S HN 0.700 nan 8.310 nan 0.000 0.457 495 N N 1.496 120.193 118.700 -0.005 0.000 2.461 495 N HA -0.048 4.688 4.740 -0.007 0.000 0.188 495 N C -0.049 175.465 175.510 0.006 0.000 1.134 495 N CA 0.194 53.246 53.050 0.003 0.000 0.878 495 N CB -1.027 37.468 38.487 0.013 0.000 0.972 495 N HN 0.377 nan 8.380 nan 0.000 0.456 496 N N 0.865 119.564 118.700 -0.002 0.000 2.671 496 N HA -0.169 4.567 4.740 -0.007 0.000 0.261 496 N C -1.147 174.378 175.510 0.025 0.000 1.053 496 N CA 1.006 54.055 53.050 -0.002 0.000 0.732 496 N CB -0.746 37.735 38.487 -0.010 0.000 0.887 496 N HN 0.694 nan 8.380 nan 0.000 0.546 497 D N -1.210 119.218 120.400 0.048 0.000 2.469 497 D HA 0.262 4.898 4.640 -0.007 0.000 0.215 497 D C 1.232 177.609 176.300 0.129 0.000 1.154 497 D CA 0.680 54.724 54.000 0.075 0.000 0.832 497 D CB -0.060 40.780 40.800 0.067 0.000 1.008 497 D HN 0.437 nan 8.370 nan 0.000 0.506 498 G N -0.097 108.799 108.800 0.161 0.000 2.162 498 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.260 498 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.260 498 G C -0.507 174.679 174.900 0.477 0.000 0.976 498 G CA 0.373 45.691 45.100 0.364 0.000 0.655 498 G HN 0.448 nan 8.290 nan 0.000 0.533 499 D N -1.190 119.374 120.400 0.273 0.000 2.581 499 D HA 0.594 5.230 4.640 -0.007 0.000 0.232 499 D C -0.337 176.082 176.300 0.197 0.000 1.143 499 D CA -0.413 53.746 54.000 0.265 0.000 0.881 499 D CB 2.094 43.005 40.800 0.185 0.000 1.500 499 D HN 0.135 nan 8.370 nan 0.000 0.458 500 V N 2.017 122.064 119.914 0.220 0.000 2.313 500 V HA 0.218 4.335 4.120 -0.007 0.000 0.278 500 V C -0.246 176.059 176.094 0.350 0.000 1.017 500 V CA -0.777 61.661 62.300 0.231 0.000 0.823 500 V CB 0.953 32.914 31.823 0.230 0.000 1.010 500 V HN 0.503 nan 8.190 nan 0.000 0.443 501 D N 2.723 123.286 120.400 0.273 0.000 2.451 501 D HA 0.150 4.786 4.640 -0.007 0.000 0.259 501 D C 1.090 177.446 176.300 0.093 0.000 1.201 501 D CA -0.675 53.482 54.000 0.262 0.000 1.028 501 D CB 0.734 41.611 40.800 0.128 0.000 1.095 501 D HN 0.274 nan 8.370 nan 0.000 0.539 502 F N 0.167 119.765 119.950 -0.585 0.000 2.126 502 F HA -0.183 4.341 4.527 -0.006 0.000 0.299 502 F C 2.179 177.830 175.800 -0.248 0.000 1.096 502 F CA 2.012 59.499 58.000 -0.856 0.000 1.255 502 F CB 0.045 38.468 39.000 -0.961 0.000 0.997 502 F HN 0.557 nan 8.300 nan 0.000 0.479 503 E N -0.254 119.826 120.200 -0.199 0.000 2.106 503 E HA -0.233 4.113 4.350 -0.007 0.000 0.192 503 E C 1.768 178.276 176.600 -0.153 0.000 0.984 503 E CA 1.631 57.909 56.400 -0.204 0.000 0.806 503 E CB -0.644 29.006 29.700 -0.083 0.000 0.750 503 E HN 0.551 nan 8.360 nan 0.000 0.458 504 E N 0.045 120.211 120.200 -0.057 0.000 2.158 504 E HA -0.084 4.262 4.350 -0.007 0.000 0.191 504 E C 1.597 178.193 176.600 -0.006 0.000 0.982 504 E CA 0.672 57.059 56.400 -0.022 0.000 0.823 504 E CB -0.149 29.568 29.700 0.029 0.000 0.766 504 E HN 0.274 nan 8.360 nan 0.000 0.468 505 F N 0.657 120.532 119.950 -0.125 0.000 2.146 505 F HA -0.212 4.312 4.527 -0.005 0.000 0.298 505 F C 2.050 177.722 175.800 -0.213 0.000 1.096 505 F CA 1.057 58.995 58.000 -0.103 0.000 1.275 505 F CB -0.239 38.819 39.000 0.098 0.000 1.008 505 F HN 0.024 nan 8.300 nan 0.000 0.480 506 C N 0.950 120.101 119.300 -0.249 0.000 2.413 506 C HA -0.179 4.277 4.460 -0.007 0.000 0.276 506 C C 2.681 177.513 174.990 -0.264 0.000 1.248 506 C CA 1.429 60.238 59.018 -0.349 0.000 1.742 506 C CB -1.119 26.314 27.740 -0.511 0.000 2.017 506 C HN 0.442 nan 8.230 nan 0.000 0.481 507 K N 0.137 120.410 120.400 -0.211 0.000 2.155 507 K HA -0.095 4.221 4.320 -0.007 0.000 0.203 507 K C 2.104 178.603 176.600 -0.168 0.000 1.052 507 K CA 1.053 57.245 56.287 -0.158 0.000 0.948 507 K CB -0.279 32.151 32.500 -0.117 0.000 0.728 507 K HN 0.557 nan 8.250 nan 0.000 0.448 508 M N 0.930 120.404 119.600 -0.211 0.000 2.080 508 M HA -0.194 4.282 4.480 -0.007 0.000 0.260 508 M C 1.880 178.025 176.300 -0.257 0.000 1.068 508 M CA 1.799 56.960 55.300 -0.232 0.000 1.109 508 M CB -0.071 32.358 32.600 -0.285 0.000 1.342 508 M HN 0.077 nan 8.290 nan 0.000 0.405 509 I N -0.040 120.328 120.570 -0.336 0.000 2.315 509 I HA -0.287 3.879 4.170 -0.007 0.000 0.248 509 I C 2.611 178.624 176.117 -0.174 0.000 1.117 509 I CA 1.294 62.425 61.300 -0.281 0.000 1.404 509 I CB -0.462 37.334 38.000 -0.339 0.000 1.071 509 I HN 0.506 nan 8.210 nan 0.000 0.419 510 Q N 1.185 120.892 119.800 -0.156 0.000 2.020 510 Q HA -0.274 4.062 4.340 -0.007 0.000 0.202 510 Q C 2.170 178.119 176.000 -0.086 0.000 0.982 510 Q CA 1.811 57.550 55.803 -0.106 0.000 0.838 510 Q CB 0.096 28.773 28.738 -0.101 0.000 0.899 510 Q HN 0.284 nan 8.270 nan 0.000 0.423 511 K N 0.071 120.415 120.400 -0.094 0.000 2.032 511 K HA -0.188 4.128 4.320 -0.007 0.000 0.209 511 K C 1.972 178.535 176.600 -0.060 0.000 1.048 511 K CA 1.360 57.606 56.287 -0.068 0.000 0.927 511 K CB -0.337 32.121 32.500 -0.070 0.000 0.712 511 K HN 0.163 nan 8.250 nan 0.000 0.441 512 L N 0.322 121.491 121.223 -0.090 0.000 2.046 512 L HA -0.217 4.119 4.340 -0.007 0.000 0.208 512 L C 1.708 178.549 176.870 -0.048 0.000 1.077 512 L CA 1.791 56.582 54.840 -0.082 0.000 0.747 512 L CB -0.336 41.646 42.059 -0.128 0.000 0.896 512 L HN 0.248 nan 8.230 nan 0.000 0.432 513 C N -1.350 117.918 119.300 -0.054 0.000 2.563 513 C HA 0.148 4.604 4.460 -0.007 0.000 0.268 513 C C 1.663 176.639 174.990 -0.023 0.000 1.365 513 C CA -0.167 58.830 59.018 -0.035 0.000 1.754 513 C CB -1.092 26.622 27.740 -0.043 0.000 1.932 513 C HN 0.542 nan 8.230 nan 0.000 0.536 514 S N 2.122 117.806 115.700 -0.026 0.000 2.552 514 S HA 0.009 4.475 4.470 -0.007 0.000 0.289 514 S C 0.880 175.476 174.600 -0.007 0.000 1.304 514 S CA 0.089 58.279 58.200 -0.018 0.000 1.063 514 S CB 0.138 63.326 63.200 -0.020 0.000 0.848 514 S HN 0.539 nan 8.310 nan 0.000 0.499 515 N N 3.706 122.402 118.700 -0.006 0.000 2.314 515 N HA 0.124 4.860 4.740 -0.007 0.000 0.200 515 N C -0.508 175.001 175.510 -0.000 0.000 1.135 515 N CA 0.035 53.084 53.050 -0.001 0.000 0.835 515 N CB -0.102 38.383 38.487 -0.003 0.000 0.989 515 N HN 0.467 nan 8.380 nan 0.000 0.478 516 N N 0.000 118.699 118.700 -0.002 0.000 1.763 516 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 516 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 516 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 516 N HN 0.000 nan 8.380 nan 0.000 0.667