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 2qgt_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHR 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.632 174.600 0.053 0.000 1.055 305 S CA 0.000 58.231 58.200 0.051 0.000 1.107 305 S CB 0.000 63.235 63.200 0.058 0.000 0.593 306 L N 0.398 121.649 121.223 0.047 0.000 2.416 306 L HA 0.595 4.953 4.340 0.029 0.000 0.216 306 L C 2.229 179.116 176.870 0.030 0.000 1.098 306 L CA 1.988 56.845 54.840 0.029 0.000 0.840 306 L CB -0.114 41.955 42.059 0.017 0.000 0.981 306 L HN 0.618 nan 8.230 nan 0.000 0.462 307 A N 0.124 122.974 122.820 0.050 0.000 1.940 307 A HA -0.156 4.182 4.320 0.029 0.000 0.219 307 A C 1.970 179.558 177.584 0.008 0.000 1.176 307 A CA 2.030 54.084 52.037 0.027 0.000 0.631 307 A CB -0.800 18.224 19.000 0.039 0.000 0.814 307 A HN 0.444 nan 8.150 nan 0.000 0.446 308 L N -0.168 121.070 121.223 0.025 0.000 2.291 308 L HA -0.010 4.348 4.340 0.029 0.000 0.214 308 L C 2.343 179.215 176.870 0.003 0.000 1.120 308 L CA 1.720 56.567 54.840 0.011 0.000 0.799 308 L CB -0.520 41.560 42.059 0.034 0.000 0.925 308 L HN 0.252 nan 8.230 nan 0.000 0.446 309 S N -1.151 114.552 115.700 0.005 0.000 2.501 309 S HA 0.200 4.688 4.470 0.029 0.000 0.220 309 S C 0.896 175.488 174.600 -0.013 0.000 0.997 309 S CA -0.234 57.965 58.200 -0.002 0.000 0.919 309 S CB -0.095 63.107 63.200 0.002 0.000 0.778 309 S HN 0.171 nan 8.310 nan 0.000 0.523 310 L N 2.951 124.164 121.223 -0.016 0.000 2.485 310 L HA 0.093 4.450 4.340 0.029 0.000 0.275 310 L C 1.288 178.132 176.870 -0.044 0.000 1.207 310 L CA -0.305 54.519 54.840 -0.027 0.000 0.855 310 L CB 0.175 42.217 42.059 -0.028 0.000 1.114 310 L HN 0.227 nan 8.230 nan 0.000 0.485 311 T N -0.325 114.196 114.554 -0.056 0.000 2.754 311 T HA 0.351 4.718 4.350 0.029 0.000 0.286 311 T C 1.127 175.750 174.700 -0.127 0.000 0.997 311 T CA -0.187 61.858 62.100 -0.093 0.000 0.982 311 T CB 1.355 70.167 68.868 -0.093 0.000 1.027 311 T HN 0.635 nan 8.240 nan 0.000 0.529 312 A N 0.613 123.294 122.820 -0.232 0.000 1.898 312 A HA -0.038 4.299 4.320 0.029 0.000 0.216 312 A C 2.061 179.540 177.584 -0.175 0.000 1.181 312 A CA 1.590 53.463 52.037 -0.272 0.000 0.620 312 A CB -1.079 17.564 19.000 -0.595 0.000 0.819 312 A HN 0.895 nan 8.150 nan 0.000 0.442 313 D N -0.446 119.845 120.400 -0.182 0.000 2.178 313 D HA -0.132 4.525 4.640 0.029 0.000 0.201 313 D C 2.176 178.467 176.300 -0.015 0.000 0.980 313 D CA 1.333 55.319 54.000 -0.024 0.000 0.842 313 D CB -0.301 40.510 40.800 0.018 0.000 0.948 313 D HN 0.638 nan 8.370 nan 0.000 0.472 314 Q N -0.499 119.279 119.800 -0.037 0.000 2.123 314 Q HA -0.076 4.282 4.340 0.029 0.000 0.199 314 Q C 2.067 178.054 176.000 -0.021 0.000 0.966 314 Q CA 0.703 56.493 55.803 -0.022 0.000 0.845 314 Q CB -0.069 28.654 28.738 -0.025 0.000 0.907 314 Q HN 0.157 nan 8.270 nan 0.000 0.439 315 M N 0.445 120.024 119.600 -0.035 0.000 2.073 315 M HA -0.185 4.312 4.480 0.029 0.000 0.258 315 M C 1.940 178.230 176.300 -0.017 0.000 1.070 315 M CA 1.625 56.907 55.300 -0.031 0.000 1.103 315 M CB -0.380 32.196 32.600 -0.041 0.000 1.321 315 M HN 0.022 nan 8.290 nan 0.000 0.405 316 V N -0.485 119.426 119.914 -0.005 0.000 2.287 316 V HA -0.283 3.855 4.120 0.029 0.000 0.248 316 V C 2.361 178.464 176.094 0.015 0.000 1.053 316 V CA 2.135 64.441 62.300 0.010 0.000 1.027 316 V CB -1.292 30.552 31.823 0.035 0.000 0.646 316 V HN 0.563 nan 8.190 nan 0.000 0.447 317 S N 0.184 115.894 115.700 0.016 0.000 2.353 317 S HA -0.201 4.287 4.470 0.029 0.000 0.222 317 S C 2.268 176.881 174.600 0.020 0.000 1.035 317 S CA 1.525 59.738 58.200 0.021 0.000 1.025 317 S CB -0.622 62.589 63.200 0.018 0.000 0.902 317 S HN 0.663 nan 8.310 nan 0.000 0.440 318 A N 1.410 124.235 122.820 0.008 0.000 1.892 318 A HA -0.092 4.246 4.320 0.029 0.000 0.218 318 A C 2.156 179.747 177.584 0.012 0.000 1.188 318 A CA 1.412 53.451 52.037 0.003 0.000 0.631 318 A CB -0.811 18.180 19.000 -0.014 0.000 0.822 318 A HN 0.460 nan 8.150 nan 0.000 0.447 319 L N -0.885 120.345 121.223 0.011 0.000 2.056 319 L HA -0.136 4.222 4.340 0.029 0.000 0.207 319 L C 2.599 179.514 176.870 0.075 0.000 1.078 319 L CA 0.930 55.793 54.840 0.038 0.000 0.749 319 L CB -0.541 41.525 42.059 0.012 0.000 0.901 319 L HN 0.370 nan 8.230 nan 0.000 0.433 320 L N -0.305 120.949 121.223 0.051 0.000 2.042 320 L HA -0.258 4.100 4.340 0.029 0.000 0.210 320 L C 1.986 178.904 176.870 0.081 0.000 1.076 320 L CA 1.458 56.336 54.840 0.063 0.000 0.749 320 L CB -0.579 41.511 42.059 0.051 0.000 0.893 320 L HN 0.258 nan 8.230 nan 0.000 0.432 321 D N -0.144 120.298 120.400 0.070 0.000 2.219 321 D HA -0.097 4.561 4.640 0.029 0.000 0.205 321 D C 2.108 178.467 176.300 0.098 0.000 0.970 321 D CA 1.055 55.099 54.000 0.073 0.000 0.851 321 D CB 0.025 40.856 40.800 0.053 0.000 0.943 321 D HN 0.290 nan 8.370 nan 0.000 0.488 322 A N 0.457 123.348 122.820 0.118 0.000 2.168 322 A HA -0.071 4.266 4.320 0.029 0.000 0.215 322 A C 0.903 178.673 177.584 0.310 0.000 1.152 322 A CA 0.424 52.571 52.037 0.183 0.000 0.716 322 A CB -0.095 18.981 19.000 0.127 0.000 0.794 322 A HN -0.016 nan 8.150 nan 0.000 0.465 323 E N 1.626 121.960 120.200 0.224 0.000 2.558 323 E HA 0.084 4.452 4.350 0.029 0.000 0.255 323 E C -2.070 174.612 176.600 0.136 0.000 0.968 323 E CA -1.185 55.312 56.400 0.161 0.000 0.939 323 E CB 0.293 30.063 29.700 0.116 0.000 0.921 323 E HN 0.397 nan 8.360 nan 0.000 0.477 324 P HA 0.232 nan 4.420 nan 0.000 0.274 324 P C -2.373 174.939 177.300 0.020 0.000 1.246 324 P CA -1.153 61.997 63.100 0.084 0.000 0.795 324 P CB -0.177 31.550 31.700 0.044 0.000 1.006 325 P HA 0.317 nan 4.420 nan 0.000 0.276 325 P C -0.209 177.034 177.300 -0.095 0.000 1.244 325 P CA -0.271 62.792 63.100 -0.062 0.000 0.801 325 P CB 0.755 32.396 31.700 -0.098 0.000 1.006 326 I N 1.816 122.356 120.570 -0.050 0.000 2.322 326 I HA 0.144 4.332 4.170 0.029 0.000 0.292 326 I C 0.676 176.744 176.117 -0.080 0.000 1.060 326 I CA -0.373 60.883 61.300 -0.073 0.000 1.309 326 I CB 0.069 38.023 38.000 -0.077 0.000 1.415 326 I HN 0.085 nan 8.210 nan 0.000 0.492 327 L N 6.485 127.656 121.223 -0.087 0.000 2.399 327 L HA 0.374 4.732 4.340 0.029 0.000 0.265 327 L C -0.572 176.279 176.870 -0.033 0.000 1.089 327 L CA -0.747 54.085 54.840 -0.013 0.000 0.802 327 L CB 0.630 42.679 42.059 -0.016 0.000 1.180 327 L HN 0.362 nan 8.230 nan 0.000 0.454 328 Y N 0.007 120.318 120.300 0.018 0.000 2.320 328 Y HA 0.197 4.765 4.550 0.030 0.000 0.324 328 Y C 0.892 176.829 175.900 0.061 0.000 1.190 328 Y CA -0.199 57.925 58.100 0.041 0.000 1.215 328 Y CB 1.695 40.179 38.460 0.041 0.000 1.221 328 Y HN 0.615 nan 8.280 nan 0.000 0.486 329 S N 0.681 116.503 115.700 0.203 0.000 2.645 329 S HA 0.213 4.701 4.470 0.029 0.000 0.266 329 S C 0.223 174.945 174.600 0.204 0.000 1.258 329 S CA -0.772 57.536 58.200 0.179 0.000 0.990 329 S CB 0.795 64.091 63.200 0.161 0.000 0.967 329 S HN 0.738 nan 8.310 nan 0.000 0.556 330 E N 0.115 120.413 120.200 0.164 0.000 2.320 330 E HA 0.055 4.423 4.350 0.029 0.000 0.189 330 E C -0.886 175.799 176.600 0.142 0.000 1.100 330 E CA -0.217 56.260 56.400 0.128 0.000 1.009 330 E CB -0.209 29.543 29.700 0.086 0.000 1.145 330 E HN 0.625 nan 8.360 nan 0.000 0.454 331 Y N 2.411 122.753 120.300 0.068 0.000 2.729 331 Y HA -0.076 4.492 4.550 0.030 0.000 0.331 331 Y C -0.133 175.761 175.900 -0.008 0.000 1.208 331 Y CA -0.224 57.900 58.100 0.039 0.000 1.521 331 Y CB 0.243 38.749 38.460 0.076 0.000 1.233 331 Y HN -0.118 nan 8.280 nan 0.000 0.539 332 D N 9.103 129.128 120.400 -0.626 0.000 2.441 332 D HA 0.284 4.941 4.640 0.029 0.000 0.231 332 D C -2.092 173.638 176.300 -0.951 0.000 1.073 332 D CA -2.494 51.136 54.000 -0.617 0.000 0.850 332 D CB 1.455 42.073 40.800 -0.303 0.000 1.062 332 D HN 0.378 nan 8.370 nan 0.000 0.524 333 P HA -0.025 nan 4.420 nan 0.000 0.242 333 P C 1.041 178.157 177.300 -0.308 0.000 1.197 333 P CA 0.352 63.075 63.100 -0.628 0.000 0.765 333 P CB 0.392 31.910 31.700 -0.304 0.000 0.936 334 T N -0.779 113.607 114.554 -0.280 0.000 3.067 334 T HA 0.087 4.455 4.350 0.029 0.000 0.261 334 T C 0.803 175.412 174.700 -0.152 0.000 1.110 334 T CA 0.261 62.260 62.100 -0.169 0.000 1.113 334 T CB 0.001 68.786 68.868 -0.139 0.000 0.917 334 T HN 0.128 nan 8.240 nan 0.000 0.499 335 R N 1.861 122.240 120.500 -0.202 0.000 2.750 335 R HA 0.470 4.828 4.340 0.029 0.000 0.281 335 R C -2.794 173.394 176.300 -0.187 0.000 0.972 335 R CA -1.984 54.022 56.100 -0.157 0.000 0.912 335 R CB 0.966 31.184 30.300 -0.137 0.000 1.187 335 R HN 0.105 nan 8.270 nan 0.000 0.464 336 P HA 0.200 nan 4.420 nan 0.000 0.276 336 P C -0.634 176.623 177.300 -0.071 0.000 1.244 336 P CA -0.387 62.662 63.100 -0.084 0.000 0.801 336 P CB 0.439 32.137 31.700 -0.004 0.000 1.006 337 F N 0.628 120.618 119.950 0.066 0.000 2.518 337 F HA 0.201 4.747 4.527 0.031 0.000 0.359 337 F C 1.570 177.384 175.800 0.023 0.000 1.118 337 F CA 0.761 58.794 58.000 0.054 0.000 1.287 337 F CB 0.341 39.368 39.000 0.044 0.000 1.132 337 F HN 0.303 nan 8.300 nan 0.000 0.587 338 S N 1.103 116.955 115.700 0.254 0.000 2.715 338 S HA 0.345 4.832 4.470 0.029 0.000 0.307 338 S C 0.831 175.491 174.600 0.098 0.000 1.119 338 S CA -0.714 57.566 58.200 0.133 0.000 0.937 338 S CB 1.615 64.863 63.200 0.080 0.000 1.150 338 S HN 0.723 nan 8.310 nan 0.000 0.521 339 E N 0.738 120.961 120.200 0.039 0.000 2.058 339 E HA -0.200 4.167 4.350 0.029 0.000 0.194 339 E C 2.059 178.671 176.600 0.020 0.000 0.997 339 E CA 1.519 57.923 56.400 0.006 0.000 0.801 339 E CB -0.595 29.102 29.700 -0.005 0.000 0.746 339 E HN 0.772 nan 8.360 nan 0.000 0.450 340 A N 0.783 123.621 122.820 0.030 0.000 1.902 340 A HA -0.212 4.125 4.320 0.029 0.000 0.217 340 A C 2.373 179.990 177.584 0.053 0.000 1.181 340 A CA 2.323 54.378 52.037 0.030 0.000 0.623 340 A CB -0.791 18.223 19.000 0.023 0.000 0.818 340 A HN 0.480 nan 8.150 nan 0.000 0.443 341 S N -1.084 114.669 115.700 0.089 0.000 2.414 341 S HA -0.084 4.404 4.470 0.029 0.000 0.227 341 S C 2.073 176.782 174.600 0.182 0.000 1.022 341 S CA 1.351 59.628 58.200 0.128 0.000 0.958 341 S CB -0.464 62.820 63.200 0.140 0.000 0.797 341 S HN 0.547 nan 8.310 nan 0.000 0.493 342 M N 0.495 120.201 119.600 0.176 0.000 2.099 342 M HA 0.026 4.524 4.480 0.029 0.000 0.262 342 M C 2.059 178.357 176.300 -0.004 0.000 1.067 342 M CA 1.468 56.809 55.300 0.068 0.000 1.124 342 M CB -0.218 32.273 32.600 -0.182 0.000 1.353 342 M HN 0.229 nan 8.290 nan 0.000 0.410 343 M N 0.191 119.792 119.600 0.002 0.000 2.202 343 M HA -0.099 4.398 4.480 0.029 0.000 0.262 343 M C 2.233 178.551 176.300 0.031 0.000 1.063 343 M CA 1.729 57.037 55.300 0.014 0.000 1.097 343 M CB -1.979 30.639 32.600 0.029 0.000 1.382 343 M HN 0.501 nan 8.290 nan 0.000 0.413 344 G N 0.098 108.926 108.800 0.047 0.000 2.421 344 G HA2 -0.165 3.813 3.960 0.029 0.000 0.216 344 G HA3 -0.165 3.813 3.960 0.029 0.000 0.216 344 G C 1.689 176.625 174.900 0.061 0.000 1.171 344 G CA 0.443 45.575 45.100 0.053 0.000 0.775 344 G HN 0.399 nan 8.290 nan 0.000 0.543 345 L N -0.093 121.178 121.223 0.081 0.000 2.012 345 L HA -0.089 4.269 4.340 0.029 0.000 0.210 345 L C 2.964 179.854 176.870 0.033 0.000 1.073 345 L CA 0.890 55.783 54.840 0.088 0.000 0.748 345 L CB -0.431 41.721 42.059 0.156 0.000 0.891 345 L HN 0.204 nan 8.230 nan 0.000 0.431 346 L N -0.817 120.387 121.223 -0.032 0.000 2.093 346 L HA -0.156 4.202 4.340 0.029 0.000 0.208 346 L C 2.803 179.692 176.870 0.031 0.000 1.085 346 L CA 1.737 56.528 54.840 -0.082 0.000 0.755 346 L CB -0.909 41.037 42.059 -0.189 0.000 0.904 346 L HN 0.459 nan 8.230 nan 0.000 0.435 347 T N -3.654 110.931 114.554 0.051 0.000 2.896 347 T HA -0.154 4.214 4.350 0.029 0.000 0.263 347 T C 1.787 176.529 174.700 0.071 0.000 1.050 347 T CA 1.012 63.160 62.100 0.080 0.000 1.140 347 T CB -0.478 68.435 68.868 0.075 0.000 0.877 347 T HN 0.251 nan 8.240 nan 0.000 0.457 348 N N 1.217 119.954 118.700 0.062 0.000 2.104 348 N HA -0.122 4.636 4.740 0.029 0.000 0.190 348 N C 1.983 177.540 175.510 0.077 0.000 1.024 348 N CA 1.512 54.600 53.050 0.064 0.000 0.853 348 N CB -0.390 38.135 38.487 0.064 0.000 1.008 348 N HN 0.361 nan 8.380 nan 0.000 0.424 349 L N 1.493 122.767 121.223 0.085 0.000 1.989 349 L HA -0.070 4.288 4.340 0.029 0.000 0.211 349 L C 2.454 179.390 176.870 0.110 0.000 1.071 349 L CA 2.178 57.077 54.840 0.098 0.000 0.749 349 L CB -1.101 41.019 42.059 0.101 0.000 0.890 349 L HN 0.210 nan 8.230 nan 0.000 0.431 350 A N -0.886 122.008 122.820 0.123 0.000 1.940 350 A HA -0.299 4.038 4.320 0.029 0.000 0.219 350 A C 2.061 179.712 177.584 0.111 0.000 1.176 350 A CA 1.962 54.091 52.037 0.153 0.000 0.631 350 A CB -1.081 18.046 19.000 0.212 0.000 0.814 350 A HN 0.655 nan 8.150 nan 0.000 0.446 351 D N -0.956 119.489 120.400 0.075 0.000 2.097 351 D HA -0.151 4.507 4.640 0.029 0.000 0.195 351 D C 2.174 178.513 176.300 0.065 0.000 0.989 351 D CA 1.391 55.413 54.000 0.037 0.000 0.827 351 D CB -0.092 40.723 40.800 0.025 0.000 0.966 351 D HN 0.416 nan 8.370 nan 0.000 0.456 352 R N 0.083 120.640 120.500 0.094 0.000 2.081 352 R HA -0.077 4.281 4.340 0.029 0.000 0.235 352 R C 2.388 178.811 176.300 0.205 0.000 1.131 352 R CA 1.348 57.531 56.100 0.139 0.000 0.960 352 R CB -0.205 30.179 30.300 0.139 0.000 0.856 352 R HN 0.392 nan 8.270 nan 0.000 0.436 353 E N 0.700 120.996 120.200 0.159 0.000 2.118 353 E HA -0.215 4.152 4.350 0.029 0.000 0.195 353 E C 2.054 178.758 176.600 0.173 0.000 0.992 353 E CA 0.994 57.490 56.400 0.159 0.000 0.804 353 E CB -0.138 29.630 29.700 0.113 0.000 0.741 353 E HN 0.315 nan 8.360 nan 0.000 0.458 354 L N 0.523 121.824 121.223 0.129 0.000 2.079 354 L HA -0.207 4.151 4.340 0.029 0.000 0.210 354 L C 2.449 179.373 176.870 0.091 0.000 1.081 354 L CA 0.784 55.681 54.840 0.095 0.000 0.752 354 L CB -0.303 41.758 42.059 0.005 0.000 0.896 354 L HN 0.064 nan 8.230 nan 0.000 0.433 355 V N -0.953 119.005 119.914 0.074 0.000 2.287 355 V HA -0.337 3.801 4.120 0.029 0.000 0.248 355 V C 2.417 178.499 176.094 -0.020 0.000 1.053 355 V CA 1.772 64.075 62.300 0.005 0.000 1.027 355 V CB -0.874 30.922 31.823 -0.046 0.000 0.646 355 V HN 0.490 nan 8.190 nan 0.000 0.447 356 H N -1.008 118.109 119.070 0.077 0.000 2.423 356 H HA -0.091 4.483 4.556 0.029 0.000 0.297 356 H C 2.245 177.656 175.328 0.138 0.000 1.075 356 H CA 1.905 58.010 56.048 0.095 0.000 1.342 356 H CB -0.031 29.776 29.762 0.076 0.000 1.395 356 H HN 0.402 nan 8.280 nan 0.000 0.530 357 M N 0.688 120.427 119.600 0.230 0.000 2.132 357 M HA -0.125 4.373 4.480 0.029 0.000 0.263 357 M C 1.992 178.478 176.300 0.309 0.000 1.065 357 M CA 1.381 56.839 55.300 0.263 0.000 1.122 357 M CB -0.057 32.656 32.600 0.187 0.000 1.365 357 M HN 0.090 nan 8.290 nan 0.000 0.411 358 I N 0.802 121.477 120.570 0.175 0.000 2.226 358 I HA -0.342 3.846 4.170 0.029 0.000 0.245 358 I C 2.013 178.182 176.117 0.085 0.000 1.100 358 I CA 1.149 62.517 61.300 0.113 0.000 1.374 358 I CB -0.746 37.302 38.000 0.080 0.000 1.057 358 I HN 0.403 nan 8.210 nan 0.000 0.413 359 N N -0.078 118.681 118.700 0.098 0.000 2.216 359 N HA -0.212 4.546 4.740 0.029 0.000 0.183 359 N C 1.579 177.150 175.510 0.102 0.000 1.017 359 N CA 1.290 54.387 53.050 0.079 0.000 0.861 359 N CB -0.360 38.161 38.487 0.058 0.000 0.986 359 N HN 0.507 nan 8.380 nan 0.000 0.428 360 W N 2.515 123.805 121.300 -0.017 0.000 2.333 360 W HA -0.150 4.527 4.660 0.028 0.000 0.316 360 W C 2.385 178.828 176.519 -0.127 0.000 1.215 360 W CA 2.369 59.688 57.345 -0.044 0.000 1.278 360 W CB -0.580 28.863 29.460 -0.029 0.000 1.154 360 W HN 0.046 nan 8.180 nan 0.000 0.486 361 A N 0.707 123.237 122.820 -0.483 0.000 1.948 361 A HA -0.274 4.064 4.320 0.029 0.000 0.220 361 A C 1.906 178.972 177.584 -0.863 0.000 1.177 361 A CA 2.322 53.664 52.037 -1.158 0.000 0.636 361 A CB -0.875 17.533 19.000 -0.987 0.000 0.815 361 A HN 0.430 nan 8.150 nan 0.000 0.449 362 K N -0.830 119.382 120.400 -0.314 0.000 2.280 362 K HA -0.040 4.297 4.320 0.029 0.000 0.202 362 K C 1.899 178.455 176.600 -0.075 0.000 1.047 362 K CA 1.084 57.363 56.287 -0.013 0.000 0.942 362 K CB -0.070 32.458 32.500 0.045 0.000 0.739 362 K HN 0.424 nan 8.250 nan 0.000 0.457 363 R N 0.042 120.415 120.500 -0.212 0.000 2.317 363 R HA 0.112 4.469 4.340 0.029 0.000 0.208 363 R C -0.278 175.875 176.300 -0.244 0.000 0.914 363 R CA -0.052 55.946 56.100 -0.170 0.000 1.060 363 R CB 0.596 30.829 30.300 -0.113 0.000 1.015 363 R HN -0.088 nan 8.270 nan 0.000 0.498 364 V N 4.106 123.769 119.914 -0.418 0.000 2.439 364 V HA 0.103 4.241 4.120 0.029 0.000 0.271 364 V C -2.079 173.928 176.094 -0.145 0.000 1.040 364 V CA -1.681 60.385 62.300 -0.391 0.000 1.002 364 V CB 0.861 32.273 31.823 -0.683 0.000 1.000 364 V HN -0.017 nan 8.190 nan 0.000 0.477 365 P HA 0.082 nan 4.420 nan 0.000 0.257 365 P C 1.042 178.348 177.300 0.010 0.000 1.162 365 P CA 1.751 64.834 63.100 -0.029 0.000 0.762 365 P CB 0.291 31.967 31.700 -0.040 0.000 0.753 366 G N 2.857 111.704 108.800 0.077 0.000 2.284 366 G HA2 -0.384 3.594 3.960 0.029 0.000 0.230 366 G HA3 -0.384 3.594 3.960 0.029 0.000 0.230 366 G C 0.920 175.954 174.900 0.223 0.000 1.021 366 G CA 0.204 45.410 45.100 0.177 0.000 0.619 366 G HN 0.491 nan 8.290 nan 0.000 0.510 367 F N 1.588 121.532 119.950 -0.010 0.000 2.134 367 F HA 0.111 4.654 4.527 0.028 0.000 0.299 367 F C 2.618 178.414 175.800 -0.007 0.000 1.097 367 F CA 2.580 60.564 58.000 -0.026 0.000 1.264 367 F CB -0.259 38.665 39.000 -0.127 0.000 1.001 367 F HN 0.266 nan 8.300 nan 0.000 0.479 368 V N 0.354 120.332 119.914 0.108 0.000 2.594 368 V HA -0.251 3.886 4.120 0.029 0.000 0.253 368 V C 1.640 177.692 176.094 -0.069 0.000 1.069 368 V CA 2.503 64.812 62.300 0.015 0.000 1.082 368 V CB -0.647 31.203 31.823 0.045 0.000 0.680 368 V HN 0.313 nan 8.190 nan 0.000 0.469 369 D N 0.203 120.568 120.400 -0.057 0.000 2.310 369 D HA 0.028 4.686 4.640 0.029 0.000 0.212 369 D C 0.935 177.122 176.300 -0.188 0.000 0.965 369 D CA 0.553 54.471 54.000 -0.137 0.000 0.879 369 D CB -0.150 40.516 40.800 -0.224 0.000 0.921 369 D HN 0.426 nan 8.370 nan 0.000 0.510 370 L N 1.054 122.158 121.223 -0.198 0.000 2.453 370 L HA 0.141 4.499 4.340 0.029 0.000 0.261 370 L C 1.313 178.064 176.870 -0.199 0.000 1.179 370 L CA -0.607 54.105 54.840 -0.214 0.000 0.813 370 L CB 0.531 42.422 42.059 -0.281 0.000 1.110 370 L HN -0.057 nan 8.230 nan 0.000 0.466 371 T N -1.378 113.085 114.554 -0.152 0.000 2.855 371 T HA 0.099 4.467 4.350 0.029 0.000 0.314 371 T C 1.312 175.963 174.700 -0.081 0.000 1.077 371 T CA -0.444 61.595 62.100 -0.101 0.000 1.095 371 T CB 0.637 69.459 68.868 -0.077 0.000 0.987 371 T HN 0.488 nan 8.240 nan 0.000 0.546 372 L N 0.826 122.025 121.223 -0.039 0.000 2.042 372 L HA -0.144 4.214 4.340 0.029 0.000 0.210 372 L C 2.781 179.675 176.870 0.040 0.000 1.076 372 L CA 2.416 57.251 54.840 -0.008 0.000 0.749 372 L CB -0.847 41.218 42.059 0.011 0.000 0.893 372 L HN 1.009 nan 8.230 nan 0.000 0.432 373 H N -0.657 118.380 119.070 -0.055 0.000 2.387 373 H HA -0.206 4.368 4.556 0.030 0.000 0.299 373 H C 1.775 177.098 175.328 -0.008 0.000 1.099 373 H CA 1.982 58.011 56.048 -0.030 0.000 1.315 373 H CB 0.052 29.779 29.762 -0.058 0.000 1.380 373 H HN 0.243 nan 8.280 nan 0.000 0.513 374 D N 0.225 120.640 120.400 0.024 0.000 2.117 374 D HA -0.130 4.528 4.640 0.029 0.000 0.198 374 D C 2.290 178.582 176.300 -0.013 0.000 0.982 374 D CA 1.258 55.222 54.000 -0.059 0.000 0.828 374 D CB -0.199 40.527 40.800 -0.124 0.000 0.967 374 D HN 0.607 nan 8.370 nan 0.000 0.464 375 Q N 0.050 119.770 119.800 -0.133 0.000 2.084 375 Q HA -0.092 4.266 4.340 0.029 0.000 0.202 375 Q C 2.342 178.430 176.000 0.146 0.000 0.978 375 Q CA 0.835 56.555 55.803 -0.138 0.000 0.844 375 Q CB -0.032 28.550 28.738 -0.261 0.000 0.898 375 Q HN 0.141 nan 8.270 nan 0.000 0.426 376 V N 0.542 120.507 119.914 0.084 0.000 2.255 376 V HA -0.323 3.815 4.120 0.029 0.000 0.247 376 V C 2.216 178.382 176.094 0.120 0.000 1.051 376 V CA 2.408 64.767 62.300 0.100 0.000 1.018 376 V CB -0.714 31.143 31.823 0.055 0.000 0.641 376 V HN 0.454 nan 8.190 nan 0.000 0.445 377 H N -0.110 118.949 119.070 -0.019 0.000 2.319 377 H HA -0.147 4.425 4.556 0.027 0.000 0.299 377 H C 2.041 177.425 175.328 0.092 0.000 1.092 377 H CA 2.097 58.149 56.048 0.006 0.000 1.302 377 H CB -0.351 29.388 29.762 -0.038 0.000 1.373 377 H HN 0.322 nan 8.280 nan 0.000 0.497 378 L N -0.449 120.773 121.223 -0.002 0.000 2.046 378 L HA -0.180 4.178 4.340 0.029 0.000 0.208 378 L C 2.641 179.554 176.870 0.071 0.000 1.077 378 L CA 1.231 56.061 54.840 -0.016 0.000 0.747 378 L CB -0.431 41.759 42.059 0.218 0.000 0.896 378 L HN 0.321 nan 8.230 nan 0.000 0.432 379 L N -0.675 120.663 121.223 0.191 0.000 2.072 379 L HA -0.183 4.174 4.340 0.029 0.000 0.205 379 L C 2.528 179.570 176.870 0.286 0.000 1.079 379 L CA 1.123 56.104 54.840 0.234 0.000 0.752 379 L CB -0.336 41.870 42.059 0.244 0.000 0.906 379 L HN 0.265 nan 8.230 nan 0.000 0.436 380 E N -1.007 119.321 120.200 0.213 0.000 2.118 380 E HA -0.288 4.080 4.350 0.029 0.000 0.195 380 E C 2.279 179.082 176.600 0.338 0.000 0.992 380 E CA 1.505 58.075 56.400 0.282 0.000 0.804 380 E CB -0.179 29.603 29.700 0.136 0.000 0.741 380 E HN 0.550 nan 8.360 nan 0.000 0.458 381 C N -0.014 119.320 119.300 0.057 0.000 2.466 381 C HA 0.087 4.564 4.460 0.029 0.000 0.278 381 C C 2.561 177.637 174.990 0.144 0.000 1.288 381 C CA 1.178 60.192 59.018 -0.006 0.000 1.722 381 C CB -0.554 27.030 27.740 -0.261 0.000 2.017 381 C HN 0.438 nan 8.230 nan 0.000 0.488 382 A N 0.439 123.327 122.820 0.114 0.000 2.303 382 A HA 0.171 4.509 4.320 0.029 0.000 0.217 382 A C 1.895 179.509 177.584 0.049 0.000 1.205 382 A CA 0.418 52.485 52.037 0.050 0.000 0.875 382 A CB -0.815 18.220 19.000 0.059 0.000 0.910 382 A HN 0.911 nan 8.150 nan 0.000 0.501 383 W N -0.338 121.014 121.300 0.087 0.000 2.318 383 W HA -0.256 4.425 4.660 0.035 0.000 0.313 383 W C 1.166 177.705 176.519 0.034 0.000 1.221 383 W CA 1.457 58.843 57.345 0.068 0.000 1.266 383 W CB -1.135 28.376 29.460 0.086 0.000 1.150 383 W HN 0.299 nan 8.180 nan 0.000 0.496 384 L N 1.860 122.534 121.223 -0.914 0.000 2.109 384 L HA -0.067 4.291 4.340 0.029 0.000 0.207 384 L C 2.605 179.260 176.870 -0.358 0.000 1.086 384 L CA 1.978 56.304 54.840 -0.857 0.000 0.760 384 L CB -0.995 40.269 42.059 -1.326 0.000 0.910 384 L HN 0.005 nan 8.230 nan 0.000 0.437 385 E N -0.358 119.673 120.200 -0.281 0.000 2.085 385 E HA -0.253 4.115 4.350 0.029 0.000 0.194 385 E C 2.217 178.774 176.600 -0.071 0.000 0.994 385 E CA 1.850 58.171 56.400 -0.132 0.000 0.801 385 E CB -0.224 29.425 29.700 -0.084 0.000 0.743 385 E HN 0.559 nan 8.360 nan 0.000 0.453 386 I N 0.879 121.417 120.570 -0.054 0.000 2.315 386 I HA -0.258 3.929 4.170 0.029 0.000 0.248 386 I C 2.335 178.417 176.117 -0.057 0.000 1.117 386 I CA 0.814 62.073 61.300 -0.069 0.000 1.404 386 I CB -0.184 37.772 38.000 -0.074 0.000 1.071 386 I HN 0.106 nan 8.210 nan 0.000 0.419 387 L N -0.249 120.970 121.223 -0.008 0.000 2.046 387 L HA -0.220 4.138 4.340 0.029 0.000 0.208 387 L C 2.661 179.520 176.870 -0.018 0.000 1.077 387 L CA 1.489 56.343 54.840 0.022 0.000 0.747 387 L CB -0.401 41.722 42.059 0.107 0.000 0.896 387 L HN 0.272 nan 8.230 nan 0.000 0.432 388 M N -0.696 118.873 119.600 -0.051 0.000 2.086 388 M HA -0.250 4.248 4.480 0.029 0.000 0.261 388 M C 2.379 178.643 176.300 -0.060 0.000 1.067 388 M CA 1.817 57.069 55.300 -0.081 0.000 1.116 388 M CB -0.276 32.268 32.600 -0.093 0.000 1.348 388 M HN 0.214 nan 8.290 nan 0.000 0.407 389 I N 0.077 120.659 120.570 0.019 0.000 2.286 389 I HA -0.195 3.993 4.170 0.029 0.000 0.248 389 I C 2.236 178.521 176.117 0.280 0.000 1.115 389 I CA 1.468 62.862 61.300 0.156 0.000 1.392 389 I CB -0.390 37.746 38.000 0.226 0.000 1.065 389 I HN 0.308 nan 8.210 nan 0.000 0.418 390 G N 0.959 109.890 108.800 0.218 0.000 2.440 390 G HA2 -0.313 3.664 3.960 0.029 0.000 0.218 390 G HA3 -0.313 3.664 3.960 0.029 0.000 0.218 390 G C 1.561 176.474 174.900 0.022 0.000 1.154 390 G CA 1.015 46.243 45.100 0.213 0.000 0.767 390 G HN 0.407 nan 8.290 nan 0.000 0.552 391 L N 0.825 121.985 121.223 -0.106 0.000 2.017 391 L HA -0.003 4.355 4.340 0.029 0.000 0.208 391 L C 2.911 179.577 176.870 -0.340 0.000 1.073 391 L CA 1.551 56.215 54.840 -0.294 0.000 0.745 391 L CB -0.656 41.147 42.059 -0.427 0.000 0.894 391 L HN 0.076 nan 8.230 nan 0.000 0.432 392 V N -0.509 119.212 119.914 -0.322 0.000 2.332 392 V HA -0.332 3.806 4.120 0.029 0.000 0.248 392 V C 2.236 178.102 176.094 -0.380 0.000 1.055 392 V CA 2.268 64.286 62.300 -0.470 0.000 1.038 392 V CB -1.114 30.291 31.823 -0.697 0.000 0.651 392 V HN 0.776 nan 8.190 nan 0.000 0.450 393 W N 1.330 122.419 121.300 -0.351 0.000 2.335 393 W HA -0.193 4.483 4.660 0.028 0.000 0.311 393 W C 2.573 178.908 176.519 -0.307 0.000 1.213 393 W CA 1.729 58.883 57.345 -0.318 0.000 1.274 393 W CB -0.266 28.660 29.460 -0.890 0.000 1.148 393 W HN 0.173 nan 8.180 nan 0.000 0.498 394 R N 0.136 120.400 120.500 -0.393 0.000 2.152 394 R HA -0.099 4.259 4.340 0.029 0.000 0.232 394 R C 2.190 178.283 176.300 -0.346 0.000 1.117 394 R CA 1.706 57.563 56.100 -0.404 0.000 0.981 394 R CB -0.474 29.669 30.300 -0.261 0.000 0.870 394 R HN 0.054 nan 8.270 nan 0.000 0.451 395 S N 0.465 115.963 115.700 -0.337 0.000 2.558 395 S HA 0.079 4.566 4.470 0.029 0.000 0.217 395 S C 1.658 176.140 174.600 -0.196 0.000 0.975 395 S CA 0.105 58.159 58.200 -0.244 0.000 0.912 395 S CB 0.136 63.135 63.200 -0.336 0.000 0.776 395 S HN 0.221 nan 8.310 nan 0.000 0.526 396 M N 1.480 120.896 119.600 -0.306 0.000 2.089 396 M HA -0.221 4.277 4.480 0.029 0.000 0.257 396 M C 1.103 177.246 176.300 -0.261 0.000 1.071 396 M CA 1.685 56.819 55.300 -0.277 0.000 1.096 396 M CB -0.468 31.899 32.600 -0.389 0.000 1.330 396 M HN 0.321 nan 8.290 nan 0.000 0.403 397 E N -1.267 118.729 120.200 -0.340 0.000 2.368 397 E HA 0.008 4.375 4.350 0.029 0.000 0.188 397 E C -0.551 175.643 176.600 -0.676 0.000 1.061 397 E CA 0.119 56.244 56.400 -0.458 0.000 0.933 397 E CB -0.124 29.267 29.700 -0.516 0.000 1.091 397 E HN 0.574 nan 8.360 nan 0.000 0.458 398 H N -0.094 118.865 119.070 -0.185 0.000 2.429 398 H HA 0.220 4.794 4.556 0.029 0.000 0.231 398 H C -2.619 172.623 175.328 -0.143 0.000 1.416 398 H CA -2.317 53.638 56.048 -0.154 0.000 1.443 398 H CB 0.284 29.946 29.762 -0.167 0.000 1.591 398 H HN 0.037 nan 8.280 nan 0.000 0.507 399 P HA 0.038 nan 4.420 nan 0.000 0.262 399 P C 1.207 178.480 177.300 -0.045 0.000 1.182 399 P CA 1.208 64.269 63.100 -0.065 0.000 0.761 399 P CB 0.740 32.400 31.700 -0.066 0.000 0.795 400 G N 1.650 110.418 108.800 -0.055 0.000 2.162 400 G HA2 -0.262 3.716 3.960 0.029 0.000 0.260 400 G HA3 -0.262 3.716 3.960 0.029 0.000 0.260 400 G C 0.005 174.878 174.900 -0.045 0.000 0.976 400 G CA 0.121 45.197 45.100 -0.041 0.000 0.655 400 G HN 0.576 nan 8.290 nan 0.000 0.533 401 K N -0.780 119.578 120.400 -0.070 0.000 2.477 401 K HA 0.694 5.032 4.320 0.029 0.000 0.255 401 K C -0.660 175.817 176.600 -0.206 0.000 0.952 401 K CA -0.949 55.277 56.287 -0.102 0.000 0.826 401 K CB 2.096 34.553 32.500 -0.070 0.000 1.331 401 K HN 0.058 nan 8.250 nan 0.000 0.437 402 L N 3.097 124.144 121.223 -0.293 0.000 2.294 402 L HA 0.393 4.751 4.340 0.029 0.000 0.283 402 L C -0.384 176.209 176.870 -0.461 0.000 1.015 402 L CA -0.687 53.849 54.840 -0.508 0.000 0.831 402 L CB 1.156 42.725 42.059 -0.817 0.000 1.217 402 L HN 0.430 nan 8.230 nan 0.000 0.420 403 L N 3.496 124.431 121.223 -0.481 0.000 2.387 403 L HA 0.183 4.541 4.340 0.029 0.000 0.267 403 L C 0.631 177.272 176.870 -0.382 0.000 1.197 403 L CA -0.054 54.542 54.840 -0.407 0.000 1.070 403 L CB -0.022 41.748 42.059 -0.482 0.000 1.349 403 L HN 0.525 nan 8.230 nan 0.000 0.422 404 F N 2.817 122.625 119.950 -0.237 0.000 2.134 404 F HA -0.023 4.520 4.527 0.027 0.000 0.299 404 F C 1.482 177.182 175.800 -0.166 0.000 1.097 404 F CA 1.230 59.125 58.000 -0.176 0.000 1.264 404 F CB -0.115 38.807 39.000 -0.130 0.000 1.001 404 F HN 0.532 nan 8.300 nan 0.000 0.479 405 A N -1.808 120.995 122.820 -0.027 0.000 2.609 405 A HA 0.522 4.860 4.320 0.029 0.000 0.291 405 A C -2.115 175.317 177.584 -0.253 0.000 1.096 405 A CA -1.088 50.851 52.037 -0.163 0.000 0.684 405 A CB 0.413 19.350 19.000 -0.105 0.000 1.282 405 A HN -0.160 nan 8.150 nan 0.000 0.412 406 P HA -0.109 nan 4.420 nan 0.000 0.219 406 P C 0.685 177.891 177.300 -0.157 0.000 1.146 406 P CA 1.662 64.551 63.100 -0.351 0.000 0.808 406 P CB 0.062 31.442 31.700 -0.532 0.000 0.779 407 N N -0.889 117.761 118.700 -0.083 0.000 2.276 407 N HA 0.079 4.836 4.740 0.029 0.000 0.212 407 N C -0.237 175.290 175.510 0.029 0.000 1.127 407 N CA 0.035 53.157 53.050 0.119 0.000 0.834 407 N CB -0.218 38.482 38.487 0.355 0.000 1.014 407 N HN 0.064 nan 8.380 nan 0.000 0.491 408 L N 0.794 121.983 121.223 -0.056 0.000 2.534 408 L HA 0.441 4.799 4.340 0.029 0.000 0.259 408 L C -1.807 175.039 176.870 -0.040 0.000 1.108 408 L CA -0.635 54.159 54.840 -0.077 0.000 0.905 408 L CB 1.280 43.342 42.059 0.004 0.000 1.138 408 L HN 0.057 nan 8.230 nan 0.000 0.475 409 L N 4.525 125.693 121.223 -0.091 0.000 2.318 409 L HA 0.640 4.998 4.340 0.029 0.000 0.277 409 L C -1.447 175.393 176.870 -0.050 0.000 1.008 409 L CA -0.115 54.658 54.840 -0.111 0.000 0.846 409 L CB 1.165 43.116 42.059 -0.180 0.000 1.220 409 L HN 0.387 nan 8.230 nan 0.000 0.423 410 L N 3.944 125.173 121.223 0.011 0.000 2.329 410 L HA 0.543 4.900 4.340 0.029 0.000 0.279 410 L C -0.441 176.472 176.870 0.072 0.000 1.014 410 L CA -0.965 53.918 54.840 0.072 0.000 0.814 410 L CB 1.847 44.029 42.059 0.205 0.000 1.257 410 L HN 0.602 nan 8.230 nan 0.000 0.424 411 D N 0.581 121.031 120.400 0.084 0.000 2.432 411 D HA 0.195 4.853 4.640 0.029 0.000 0.258 411 D C 1.040 177.457 176.300 0.194 0.000 1.146 411 D CA -0.855 53.199 54.000 0.091 0.000 1.015 411 D CB 0.708 41.534 40.800 0.043 0.000 1.107 411 D HN 0.534 nan 8.370 nan 0.000 0.529 412 R N 0.272 120.870 120.500 0.164 0.000 2.120 412 R HA -0.155 4.202 4.340 0.029 0.000 0.234 412 R C 0.856 177.175 176.300 0.032 0.000 1.123 412 R CA 0.971 57.172 56.100 0.169 0.000 0.975 412 R CB -0.610 29.750 30.300 0.101 0.000 0.866 412 R HN 0.296 nan 8.270 nan 0.000 0.446 413 N N 1.165 119.876 118.700 0.019 0.000 2.188 413 N HA -0.139 4.619 4.740 0.029 0.000 0.184 413 N C 1.690 177.168 175.510 -0.053 0.000 1.018 413 N CA 1.427 54.466 53.050 -0.018 0.000 0.858 413 N CB -0.137 38.350 38.487 0.000 0.000 0.989 413 N HN 0.507 nan 8.380 nan 0.000 0.426 414 Q N -0.118 119.656 119.800 -0.043 0.000 2.167 414 Q HA 0.015 4.372 4.340 0.029 0.000 0.202 414 Q C 2.102 177.940 176.000 -0.270 0.000 0.970 414 Q CA 1.124 56.851 55.803 -0.126 0.000 0.855 414 Q CB -0.226 28.449 28.738 -0.105 0.000 0.911 414 Q HN 0.371 nan 8.270 nan 0.000 0.438 415 G N 1.476 110.080 108.800 -0.326 0.000 2.450 415 G HA2 -0.266 3.711 3.960 0.029 0.000 0.220 415 G HA3 -0.266 3.711 3.960 0.029 0.000 0.220 415 G C 1.203 175.771 174.900 -0.554 0.000 1.130 415 G CA 0.579 45.150 45.100 -0.882 0.000 0.760 415 G HN 0.231 nan 8.290 nan 0.000 0.557 416 K N -0.378 119.838 120.400 -0.306 0.000 2.360 416 K HA -0.044 4.293 4.320 0.029 0.000 0.201 416 K C 2.376 178.876 176.600 -0.166 0.000 1.046 416 K CA 0.650 56.820 56.287 -0.196 0.000 0.945 416 K CB -0.279 32.153 32.500 -0.114 0.000 0.750 416 K HN 0.343 nan 8.250 nan 0.000 0.464 417 C N 0.610 119.793 119.300 -0.196 0.000 2.422 417 C HA -0.037 4.441 4.460 0.029 0.000 0.279 417 C C 1.162 176.079 174.990 -0.121 0.000 1.305 417 C CA 0.037 58.972 59.018 -0.138 0.000 1.757 417 C CB -0.326 27.313 27.740 -0.168 0.000 1.962 417 C HN 0.065 nan 8.230 nan 0.000 0.499 418 V N 1.607 121.419 119.914 -0.171 0.000 2.394 418 V HA 0.203 4.341 4.120 0.029 0.000 0.282 418 V C 0.166 176.234 176.094 -0.044 0.000 1.031 418 V CA -0.459 61.786 62.300 -0.092 0.000 0.881 418 V CB 1.183 32.954 31.823 -0.086 0.000 0.982 418 V HN 0.376 nan 8.190 nan 0.000 0.451 419 E N 3.260 123.466 120.200 0.009 0.000 2.480 419 E HA 0.233 4.600 4.350 0.029 0.000 0.258 419 E C 1.329 178.006 176.600 0.129 0.000 0.984 419 E CA 1.031 57.447 56.400 0.027 0.000 0.930 419 E CB 0.335 30.038 29.700 0.006 0.000 0.936 419 E HN 1.059 nan 8.360 nan 0.000 0.466 420 G N 4.187 113.027 108.800 0.068 0.000 2.212 420 G HA2 -0.369 3.609 3.960 0.029 0.000 0.266 420 G HA3 -0.369 3.609 3.960 0.029 0.000 0.266 420 G C 0.758 175.634 174.900 -0.039 0.000 0.978 420 G CA 0.649 45.809 45.100 0.101 0.000 0.632 420 G HN 0.637 nan 8.290 nan 0.000 0.537 421 M N 0.022 119.510 119.600 -0.186 0.000 2.288 421 M HA 0.265 4.763 4.480 0.029 0.000 0.266 421 M C 2.432 178.518 176.300 -0.357 0.000 1.072 421 M CA 1.821 56.844 55.300 -0.461 0.000 1.132 421 M CB -0.018 32.249 32.600 -0.555 0.000 1.386 421 M HN 0.270 nan 8.290 nan 0.000 0.432 422 V N 0.774 120.511 119.914 -0.295 0.000 2.469 422 V HA -0.272 3.865 4.120 0.029 0.000 0.251 422 V C 1.612 177.678 176.094 -0.047 0.000 1.064 422 V CA 2.204 64.379 62.300 -0.209 0.000 1.066 422 V CB -0.360 31.373 31.823 -0.150 0.000 0.667 422 V HN 0.517 nan 8.190 nan 0.000 0.461 423 E N 0.063 120.238 120.200 -0.043 0.000 2.106 423 E HA -0.139 4.229 4.350 0.029 0.000 0.192 423 E C 1.847 178.465 176.600 0.031 0.000 0.984 423 E CA 1.653 58.056 56.400 0.004 0.000 0.806 423 E CB -0.298 29.404 29.700 0.005 0.000 0.750 423 E HN 0.686 nan 8.360 nan 0.000 0.458 424 I N -0.283 120.296 120.570 0.016 0.000 2.286 424 I HA -0.193 3.995 4.170 0.029 0.000 0.245 424 I C 1.618 177.838 176.117 0.173 0.000 1.104 424 I CA 0.687 62.021 61.300 0.057 0.000 1.397 424 I CB -0.176 37.821 38.000 -0.004 0.000 1.072 424 I HN 0.027 nan 8.210 nan 0.000 0.417 425 F N 1.436 121.346 119.950 -0.067 0.000 2.091 425 F HA -0.277 4.266 4.527 0.027 0.000 0.299 425 F C 2.349 178.115 175.800 -0.057 0.000 1.103 425 F CA 1.465 59.436 58.000 -0.048 0.000 1.228 425 F CB -1.041 37.936 39.000 -0.039 0.000 0.984 425 F HN 0.158 nan 8.300 nan 0.000 0.477 426 D N -0.322 120.169 120.400 0.153 0.000 2.133 426 D HA -0.227 4.431 4.640 0.029 0.000 0.195 426 D C 2.453 178.764 176.300 0.020 0.000 0.997 426 D CA 1.436 55.472 54.000 0.060 0.000 0.840 426 D CB -0.464 40.364 40.800 0.047 0.000 0.947 426 D HN 0.273 nan 8.370 nan 0.000 0.452 427 M N -0.115 119.505 119.600 0.032 0.000 2.086 427 M HA -0.111 4.386 4.480 0.029 0.000 0.261 427 M C 2.414 178.690 176.300 -0.041 0.000 1.067 427 M CA 1.040 56.352 55.300 0.020 0.000 1.116 427 M CB -0.310 32.329 32.600 0.064 0.000 1.348 427 M HN -0.009 nan 8.290 nan 0.000 0.407 428 L N 0.083 121.262 121.223 -0.074 0.000 2.042 428 L HA -0.231 4.126 4.340 0.029 0.000 0.210 428 L C 2.392 179.130 176.870 -0.219 0.000 1.076 428 L CA 1.203 55.938 54.840 -0.176 0.000 0.749 428 L CB -0.674 41.236 42.059 -0.247 0.000 0.893 428 L HN 0.310 nan 8.230 nan 0.000 0.432 429 L N -0.607 120.513 121.223 -0.173 0.000 2.017 429 L HA -0.209 4.148 4.340 0.029 0.000 0.208 429 L C 2.891 179.683 176.870 -0.129 0.000 1.073 429 L CA 1.206 55.950 54.840 -0.159 0.000 0.745 429 L CB -0.729 41.270 42.059 -0.101 0.000 0.894 429 L HN 0.255 nan 8.230 nan 0.000 0.432 430 A N -0.438 122.326 122.820 -0.093 0.000 1.908 430 A HA -0.226 4.111 4.320 0.029 0.000 0.218 430 A C 2.345 179.861 177.584 -0.112 0.000 1.181 430 A CA 2.482 54.470 52.037 -0.082 0.000 0.627 430 A CB -0.954 18.012 19.000 -0.057 0.000 0.818 430 A HN 0.428 nan 8.150 nan 0.000 0.445 431 T N -0.863 113.601 114.554 -0.149 0.000 2.821 431 T HA -0.097 4.271 4.350 0.029 0.000 0.267 431 T C 2.230 176.753 174.700 -0.295 0.000 1.046 431 T CA 1.497 63.484 62.100 -0.188 0.000 1.139 431 T CB -0.306 68.438 68.868 -0.206 0.000 0.871 431 T HN 0.479 nan 8.240 nan 0.000 0.454 432 S N 0.857 116.341 115.700 -0.361 0.000 2.382 432 S HA -0.118 4.369 4.470 0.029 0.000 0.228 432 S C 2.347 176.870 174.600 -0.129 0.000 1.027 432 S CA 1.388 59.372 58.200 -0.360 0.000 0.991 432 S CB -0.460 62.545 63.200 -0.324 0.000 0.823 432 S HN 0.445 nan 8.310 nan 0.000 0.469 433 S N 1.061 116.703 115.700 -0.097 0.000 2.382 433 S HA -0.069 4.418 4.470 0.029 0.000 0.228 433 S C 1.867 176.476 174.600 0.015 0.000 1.027 433 S CA 1.274 59.449 58.200 -0.041 0.000 0.991 433 S CB -0.402 62.767 63.200 -0.051 0.000 0.823 433 S HN 0.485 nan 8.310 nan 0.000 0.469 434 R N 1.294 121.816 120.500 0.036 0.000 2.083 434 R HA -0.047 4.311 4.340 0.029 0.000 0.237 434 R C 1.635 178.061 176.300 0.211 0.000 1.137 434 R CA 1.575 57.733 56.100 0.098 0.000 0.951 434 R CB -1.116 29.237 30.300 0.088 0.000 0.851 434 R HN 0.318 nan 8.270 nan 0.000 0.434 435 F N 0.574 120.509 119.950 -0.025 0.000 2.126 435 F HA -0.080 4.464 4.527 0.028 0.000 0.299 435 F C 2.531 178.326 175.800 -0.008 0.000 1.096 435 F CA 1.755 59.762 58.000 0.012 0.000 1.255 435 F CB -0.676 38.339 39.000 0.025 0.000 0.997 435 F HN 0.110 nan 8.300 nan 0.000 0.479 436 R N 0.011 120.603 120.500 0.154 0.000 2.073 436 R HA -0.171 4.186 4.340 0.029 0.000 0.229 436 R C 2.356 178.669 176.300 0.021 0.000 1.120 436 R CA 1.418 57.542 56.100 0.040 0.000 0.967 436 R CB -0.373 29.919 30.300 -0.013 0.000 0.862 436 R HN 0.316 nan 8.270 nan 0.000 0.436 437 M N 0.107 119.723 119.600 0.026 0.000 2.080 437 M HA -0.219 4.278 4.480 0.029 0.000 0.260 437 M C 1.832 178.137 176.300 0.008 0.000 1.068 437 M CA 1.882 57.188 55.300 0.011 0.000 1.109 437 M CB -0.022 32.584 32.600 0.010 0.000 1.342 437 M HN 0.195 nan 8.290 nan 0.000 0.405 438 M N -0.173 119.437 119.600 0.016 0.000 2.557 438 M HA -0.075 4.423 4.480 0.029 0.000 0.259 438 M C 0.539 176.835 176.300 -0.007 0.000 1.086 438 M CA 0.948 56.246 55.300 -0.004 0.000 1.096 438 M CB -0.711 31.873 32.600 -0.025 0.000 1.424 438 M HN 0.560 nan 8.290 nan 0.000 0.488 439 N N 1.629 120.333 118.700 0.007 0.000 2.756 439 N HA -0.169 4.589 4.740 0.029 0.000 0.248 439 N C -0.567 174.960 175.510 0.029 0.000 1.062 439 N CA -0.402 52.655 53.050 0.012 0.000 0.696 439 N CB -0.614 37.873 38.487 0.001 0.000 0.946 439 N HN 0.199 nan 8.380 nan 0.000 0.548 440 L N 1.344 122.586 121.223 0.032 0.000 2.540 440 L HA 0.039 4.396 4.340 0.029 0.000 0.276 440 L C 0.281 177.273 176.870 0.203 0.000 1.212 440 L CA 0.853 55.709 54.840 0.028 0.000 0.893 440 L CB 0.773 42.746 42.059 -0.143 0.000 1.138 440 L HN 0.156 nan 8.230 nan 0.000 0.491 441 Q N 3.427 123.298 119.800 0.118 0.000 2.222 441 Q HA 0.301 4.658 4.340 0.029 0.000 0.252 441 Q C 0.989 177.010 176.000 0.034 0.000 0.926 441 Q CA 0.322 56.213 55.803 0.147 0.000 0.899 441 Q CB 1.569 30.342 28.738 0.059 0.000 1.250 441 Q HN 0.887 nan 8.270 nan 0.000 0.441 442 G N 1.719 110.564 108.800 0.075 0.000 2.442 442 G HA2 -0.288 3.690 3.960 0.029 0.000 0.219 442 G HA3 -0.288 3.690 3.960 0.029 0.000 0.219 442 G C 0.928 175.740 174.900 -0.146 0.000 1.141 442 G CA 0.839 45.797 45.100 -0.237 0.000 0.763 442 G HN 0.527 nan 8.290 nan 0.000 0.554 443 E N 0.556 120.728 120.200 -0.047 0.000 2.106 443 E HA -0.003 4.365 4.350 0.029 0.000 0.192 443 E C 2.393 178.951 176.600 -0.070 0.000 0.984 443 E CA 1.022 57.399 56.400 -0.039 0.000 0.806 443 E CB -0.135 29.564 29.700 -0.001 0.000 0.750 443 E HN 0.596 nan 8.360 nan 0.000 0.458 444 E N -0.280 119.876 120.200 -0.073 0.000 2.072 444 E HA -0.145 4.222 4.350 0.029 0.000 0.191 444 E C 1.761 178.279 176.600 -0.137 0.000 0.985 444 E CA 0.743 57.090 56.400 -0.088 0.000 0.801 444 E CB -0.219 29.436 29.700 -0.075 0.000 0.750 444 E HN 0.237 nan 8.360 nan 0.000 0.452 445 F N 1.851 121.583 119.950 -0.363 0.000 2.091 445 F HA -0.254 4.290 4.527 0.028 0.000 0.299 445 F C 2.147 177.758 175.800 -0.315 0.000 1.103 445 F CA 1.696 59.422 58.000 -0.456 0.000 1.228 445 F CB -0.500 37.893 39.000 -1.011 0.000 0.984 445 F HN -0.074 nan 8.300 nan 0.000 0.477 446 V N -1.811 117.781 119.914 -0.536 0.000 2.548 446 V HA -0.220 3.917 4.120 0.029 0.000 0.249 446 V C 2.419 178.345 176.094 -0.280 0.000 1.055 446 V CA 1.569 63.572 62.300 -0.495 0.000 1.065 446 V CB -1.890 29.808 31.823 -0.209 0.000 0.681 446 V HN 0.521 nan 8.190 nan 0.000 0.462 447 C N 0.355 119.539 119.300 -0.192 0.000 2.432 447 C HA -0.028 4.450 4.460 0.029 0.000 0.277 447 C C 2.781 177.700 174.990 -0.118 0.000 1.249 447 C CA 1.306 60.255 59.018 -0.115 0.000 1.725 447 C CB -1.243 26.451 27.740 -0.078 0.000 2.028 447 C HN 0.599 nan 8.230 nan 0.000 0.477 448 L N 0.671 121.798 121.223 -0.160 0.000 2.046 448 L HA -0.186 4.172 4.340 0.029 0.000 0.208 448 L C 2.674 179.473 176.870 -0.118 0.000 1.077 448 L CA 1.694 56.464 54.840 -0.116 0.000 0.747 448 L CB -0.714 41.288 42.059 -0.096 0.000 0.896 448 L HN 0.398 nan 8.230 nan 0.000 0.432 449 K N -0.258 119.993 120.400 -0.250 0.000 2.057 449 K HA -0.159 4.179 4.320 0.029 0.000 0.207 449 K C 2.240 178.880 176.600 0.067 0.000 1.049 449 K CA 1.641 57.803 56.287 -0.208 0.000 0.931 449 K CB 0.048 32.206 32.500 -0.569 0.000 0.714 449 K HN 0.099 nan 8.250 nan 0.000 0.440 450 S N 0.731 116.488 115.700 0.094 0.000 2.383 450 S HA -0.047 4.441 4.470 0.029 0.000 0.227 450 S C 1.807 176.416 174.600 0.015 0.000 1.026 450 S CA 1.022 59.284 58.200 0.103 0.000 0.981 450 S CB -0.153 63.051 63.200 0.006 0.000 0.818 450 S HN 0.260 nan 8.310 nan 0.000 0.472 451 I N 1.264 121.826 120.570 -0.013 0.000 2.226 451 I HA -0.189 3.999 4.170 0.029 0.000 0.245 451 I C 1.971 178.075 176.117 -0.021 0.000 1.100 451 I CA 1.091 62.374 61.300 -0.028 0.000 1.374 451 I CB -0.339 37.644 38.000 -0.028 0.000 1.057 451 I HN 0.261 nan 8.210 nan 0.000 0.413 452 I N 0.092 120.663 120.570 0.000 0.000 2.127 452 I HA -0.336 3.851 4.170 0.029 0.000 0.241 452 I C 2.560 178.687 176.117 0.016 0.000 1.075 452 I CA 1.342 62.646 61.300 0.006 0.000 1.334 452 I CB -0.389 37.620 38.000 0.016 0.000 1.040 452 I HN 0.244 nan 8.210 nan 0.000 0.405 453 L N 0.806 122.073 121.223 0.074 0.000 1.990 453 L HA -0.237 4.120 4.340 0.029 0.000 0.213 453 L C 2.237 179.128 176.870 0.036 0.000 1.072 453 L CA 2.044 56.934 54.840 0.083 0.000 0.755 453 L CB -0.476 41.623 42.059 0.066 0.000 0.889 453 L HN 0.158 nan 8.230 nan 0.000 0.432 454 L N -0.987 120.234 121.223 -0.004 0.000 2.270 454 L HA -0.048 4.309 4.340 0.029 0.000 0.210 454 L C 2.105 178.881 176.870 -0.156 0.000 1.104 454 L CA 1.087 55.905 54.840 -0.037 0.000 0.804 454 L CB -0.451 41.575 42.059 -0.055 0.000 0.937 454 L HN 0.435 nan 8.230 nan 0.000 0.450 455 N N -0.800 117.807 118.700 -0.156 0.000 2.436 455 N HA -0.086 4.671 4.740 0.029 0.000 0.178 455 N C 1.862 177.217 175.510 -0.259 0.000 1.026 455 N CA 0.915 53.822 53.050 -0.239 0.000 0.880 455 N CB 0.215 38.615 38.487 -0.146 0.000 1.061 455 N HN -0.063 nan 8.380 nan 0.000 0.434 456 S N -0.941 114.666 115.700 -0.156 0.000 2.370 456 S HA -0.052 4.435 4.470 0.029 0.000 0.226 456 S C 1.600 176.093 174.600 -0.178 0.000 1.033 456 S CA 1.381 59.507 58.200 -0.124 0.000 1.011 456 S CB -0.666 62.495 63.200 -0.065 0.000 0.852 456 S HN 0.598 nan 8.310 nan 0.000 0.457 457 G N -0.041 108.605 108.800 -0.256 0.000 3.284 457 G HA2 0.202 4.180 3.960 0.029 0.000 0.236 457 G HA3 0.202 4.180 3.960 0.029 0.000 0.236 457 G C 0.989 175.645 174.900 -0.408 0.000 1.158 457 G CA -0.114 44.785 45.100 -0.335 0.000 0.774 457 G HN 0.360 nan 8.290 nan 0.000 0.545 458 V N -0.151 119.403 119.914 -0.600 0.000 2.591 458 V HA -0.027 4.110 4.120 0.029 0.000 0.249 458 V C 2.023 177.598 176.094 -0.864 0.000 1.053 458 V CA 1.301 63.013 62.300 -0.980 0.000 1.068 458 V CB -0.338 30.942 31.823 -0.906 0.000 0.689 458 V HN 0.466 nan 8.190 nan 0.000 0.462 459 Y N -0.407 119.752 120.300 -0.235 0.000 2.490 459 Y HA 0.157 4.722 4.550 0.025 0.000 0.285 459 Y C 2.266 178.149 175.900 -0.030 0.000 1.117 459 Y CA 0.941 58.993 58.100 -0.080 0.000 1.262 459 Y CB -0.787 37.668 38.460 -0.008 0.000 1.043 459 Y HN 0.206 nan 8.280 nan 0.000 0.553 460 T N 1.536 116.146 114.554 0.092 0.000 3.418 460 T HA 0.179 4.547 4.350 0.029 0.000 0.239 460 T C 0.254 175.008 174.700 0.089 0.000 0.905 460 T CA -0.078 62.108 62.100 0.144 0.000 0.929 460 T CB -1.362 67.632 68.868 0.209 0.000 1.121 460 T HN 0.043 nan 8.240 nan 0.000 0.608 470 E N 0.956 121.185 120.200 0.049 0.000 2.216 470 E HA -0.063 4.304 4.350 0.029 0.000 0.192 470 E C 1.434 178.087 176.600 0.088 0.000 0.988 470 E CA 0.857 57.293 56.400 0.060 0.000 0.834 470 E CB 0.265 29.977 29.700 0.020 0.000 0.772 470 E HN 0.554 nan 8.360 nan 0.000 0.479 471 E N 0.574 120.807 120.200 0.054 0.000 2.274 471 E HA -0.104 4.263 4.350 0.029 0.000 0.194 471 E C 1.889 178.623 176.600 0.223 0.000 0.996 471 E CA 0.537 56.989 56.400 0.087 0.000 0.840 471 E CB 0.146 29.818 29.700 -0.046 0.000 0.772 471 E HN 0.051 nan 8.360 nan 0.000 0.491 472 K N 0.637 121.192 120.400 0.259 0.000 2.057 472 K HA -0.176 4.162 4.320 0.029 0.000 0.206 472 K C 1.682 178.495 176.600 0.355 0.000 1.050 472 K CA 1.600 58.117 56.287 0.383 0.000 0.935 472 K CB 0.037 32.791 32.500 0.423 0.000 0.715 472 K HN -0.022 nan 8.250 nan 0.000 0.439 473 D N -0.514 120.058 120.400 0.288 0.000 2.117 473 D HA -0.208 4.450 4.640 0.029 0.000 0.197 473 D C 1.882 178.312 176.300 0.216 0.000 0.987 473 D CA 1.068 55.218 54.000 0.250 0.000 0.829 473 D CB 0.061 40.958 40.800 0.161 0.000 0.961 473 D HN 0.282 nan 8.370 nan 0.000 0.460 474 H N 0.311 119.443 119.070 0.104 0.000 2.353 474 H HA -0.104 4.470 4.556 0.029 0.000 0.300 474 H C 2.107 177.464 175.328 0.047 0.000 1.090 474 H CA 1.090 57.174 56.048 0.061 0.000 1.327 474 H CB -0.059 29.722 29.762 0.032 0.000 1.383 474 H HN 0.186 nan 8.280 nan 0.000 0.508 475 I N 0.747 121.291 120.570 -0.043 0.000 2.179 475 I HA -0.279 3.909 4.170 0.029 0.000 0.242 475 I C 2.205 178.195 176.117 -0.211 0.000 1.088 475 I CA 1.512 62.711 61.300 -0.168 0.000 1.357 475 I CB -1.076 36.841 38.000 -0.138 0.000 1.051 475 I HN 0.387 nan 8.210 nan 0.000 0.409 476 H N 0.212 119.271 119.070 -0.019 0.000 2.421 476 H HA -0.057 4.516 4.556 0.028 0.000 0.298 476 H C 2.425 177.733 175.328 -0.034 0.000 1.087 476 H CA 1.089 57.131 56.048 -0.010 0.000 1.330 476 H CB 0.006 29.793 29.762 0.042 0.000 1.388 476 H HN 0.197 nan 8.280 nan 0.000 0.526 477 R N -0.034 120.493 120.500 0.045 0.000 2.073 477 R HA -0.109 4.248 4.340 0.029 0.000 0.234 477 R C 2.227 178.486 176.300 -0.068 0.000 1.134 477 R CA 1.453 57.546 56.100 -0.011 0.000 0.952 477 R CB -0.371 29.915 30.300 -0.024 0.000 0.850 477 R HN 0.175 nan 8.270 nan 0.000 0.433 478 V N 1.618 121.434 119.914 -0.163 0.000 2.343 478 V HA -0.224 3.914 4.120 0.029 0.000 0.247 478 V C 2.371 178.412 176.094 -0.088 0.000 1.051 478 V CA 1.570 63.778 62.300 -0.153 0.000 1.036 478 V CB -0.441 31.248 31.823 -0.224 0.000 0.654 478 V HN 0.279 nan 8.190 nan 0.000 0.451 479 L N -0.168 121.008 121.223 -0.079 0.000 2.042 479 L HA -0.219 4.139 4.340 0.029 0.000 0.210 479 L C 2.399 179.263 176.870 -0.009 0.000 1.076 479 L CA 1.693 56.507 54.840 -0.044 0.000 0.749 479 L CB -0.697 41.338 42.059 -0.039 0.000 0.893 479 L HN 0.344 nan 8.230 nan 0.000 0.432 480 D N -0.076 120.329 120.400 0.009 0.000 2.117 480 D HA -0.164 4.493 4.640 0.029 0.000 0.197 480 D C 2.209 178.509 176.300 -0.001 0.000 0.987 480 D CA 1.041 55.051 54.000 0.016 0.000 0.829 480 D CB -0.062 40.753 40.800 0.025 0.000 0.961 480 D HN 0.217 nan 8.370 nan 0.000 0.460 481 K N 0.288 120.678 120.400 -0.017 0.000 2.097 481 K HA -0.069 4.269 4.320 0.029 0.000 0.206 481 K C 2.261 178.847 176.600 -0.024 0.000 1.049 481 K CA 0.607 56.879 56.287 -0.025 0.000 0.933 481 K CB -0.130 32.347 32.500 -0.038 0.000 0.717 481 K HN 0.264 nan 8.250 nan 0.000 0.442 482 I N 0.824 121.378 120.570 -0.027 0.000 2.394 482 I HA -0.223 3.964 4.170 0.029 0.000 0.251 482 I C 2.132 178.243 176.117 -0.009 0.000 1.136 482 I CA 1.086 62.371 61.300 -0.025 0.000 1.425 482 I CB -0.573 37.407 38.000 -0.034 0.000 1.079 482 I HN 0.123 nan 8.210 nan 0.000 0.425 483 T N 0.323 114.877 114.554 -0.001 0.000 2.708 483 T HA -0.166 4.202 4.350 0.029 0.000 0.266 483 T C 1.502 176.214 174.700 0.020 0.000 1.037 483 T CA 1.591 63.698 62.100 0.012 0.000 1.146 483 T CB -0.333 68.546 68.868 0.018 0.000 0.865 483 T HN 0.320 nan 8.240 nan 0.000 0.435 484 D N 1.058 121.467 120.400 0.016 0.000 2.158 484 D HA -0.088 4.569 4.640 0.029 0.000 0.197 484 D C 2.257 178.582 176.300 0.042 0.000 0.995 484 D CA 1.285 55.299 54.000 0.024 0.000 0.846 484 D CB -0.682 40.120 40.800 0.003 0.000 0.941 484 D HN 0.337 nan 8.370 nan 0.000 0.456 485 T N 1.028 115.595 114.554 0.022 0.000 2.777 485 T HA -0.037 4.331 4.350 0.029 0.000 0.266 485 T C 2.238 176.984 174.700 0.076 0.000 1.040 485 T CA 0.383 62.507 62.100 0.039 0.000 1.141 485 T CB -0.227 68.642 68.868 0.001 0.000 0.868 485 T HN 0.115 nan 8.240 nan 0.000 0.444 486 L N -0.026 121.220 121.223 0.039 0.000 2.046 486 L HA -0.095 4.263 4.340 0.029 0.000 0.208 486 L C 2.341 179.234 176.870 0.038 0.000 1.077 486 L CA 1.000 55.856 54.840 0.026 0.000 0.747 486 L CB -0.452 41.611 42.059 0.007 0.000 0.896 486 L HN 0.220 nan 8.230 nan 0.000 0.432 487 I N -0.737 119.865 120.570 0.052 0.000 2.142 487 I HA -0.314 3.874 4.170 0.029 0.000 0.240 487 I C 2.505 178.658 176.117 0.059 0.000 1.078 487 I CA 1.572 62.901 61.300 0.049 0.000 1.343 487 I CB -0.637 37.395 38.000 0.054 0.000 1.046 487 I HN 0.236 nan 8.210 nan 0.000 0.405 488 H N 0.632 119.701 119.070 -0.002 0.000 2.321 488 H HA -0.224 4.350 4.556 0.029 0.000 0.295 488 H C 2.116 177.441 175.328 -0.005 0.000 1.102 488 H CA 2.153 58.199 56.048 -0.003 0.000 1.266 488 H CB -0.368 29.392 29.762 -0.003 0.000 1.363 488 H HN 0.266 nan 8.280 nan 0.000 0.492 489 L N -0.682 120.530 121.223 -0.018 0.000 2.046 489 L HA -0.213 4.145 4.340 0.029 0.000 0.208 489 L C 2.745 179.558 176.870 -0.094 0.000 1.077 489 L CA 1.670 56.464 54.840 -0.076 0.000 0.747 489 L CB -0.366 41.696 42.059 0.005 0.000 0.896 489 L HN 0.422 nan 8.230 nan 0.000 0.432 490 M N -0.908 118.657 119.600 -0.058 0.000 2.099 490 M HA -0.142 4.355 4.480 0.029 0.000 0.262 490 M C 2.574 178.832 176.300 -0.071 0.000 1.067 490 M CA 1.714 56.982 55.300 -0.053 0.000 1.124 490 M CB -0.500 32.080 32.600 -0.033 0.000 1.353 490 M HN 0.298 nan 8.290 nan 0.000 0.410 491 A N 0.683 123.455 122.820 -0.079 0.000 1.883 491 A HA -0.227 4.110 4.320 0.029 0.000 0.217 491 A C 2.209 179.725 177.584 -0.114 0.000 1.186 491 A CA 2.072 54.059 52.037 -0.082 0.000 0.624 491 A CB -0.783 18.179 19.000 -0.063 0.000 0.822 491 A HN 0.448 nan 8.150 nan 0.000 0.444 492 K N -0.209 120.074 120.400 -0.195 0.000 2.147 492 K HA -0.041 4.296 4.320 0.029 0.000 0.205 492 K C 1.828 178.362 176.600 -0.109 0.000 1.049 492 K CA 1.167 57.342 56.287 -0.186 0.000 0.936 492 K CB -0.284 32.032 32.500 -0.308 0.000 0.722 492 K HN 0.371 nan 8.250 nan 0.000 0.446 493 A N 0.288 123.051 122.820 -0.094 0.000 2.235 493 A HA 0.131 4.468 4.320 0.029 0.000 0.208 493 A C 1.263 178.818 177.584 -0.048 0.000 1.172 493 A CA 1.016 53.018 52.037 -0.058 0.000 0.786 493 A CB -0.433 18.538 19.000 -0.048 0.000 0.804 493 A HN 0.564 nan 8.150 nan 0.000 0.479 494 G N -1.854 106.914 108.800 -0.053 0.000 2.132 494 G HA2 -0.164 3.814 3.960 0.029 0.000 0.234 494 G HA3 -0.164 3.814 3.960 0.029 0.000 0.234 494 G C -0.124 174.751 174.900 -0.041 0.000 0.989 494 G CA 0.106 45.181 45.100 -0.042 0.000 0.676 494 G HN 0.331 nan 8.290 nan 0.000 0.522 495 L N 1.984 123.180 121.223 -0.046 0.000 2.456 495 L HA 0.502 4.860 4.340 0.029 0.000 0.272 495 L C 1.736 178.576 176.870 -0.050 0.000 1.189 495 L CA 0.787 55.598 54.840 -0.048 0.000 0.846 495 L CB 0.612 42.640 42.059 -0.052 0.000 1.111 495 L HN 0.465 nan 8.230 nan 0.000 0.475 496 T N -0.233 114.288 114.554 -0.055 0.000 2.813 496 T HA 0.137 4.505 4.350 0.029 0.000 0.297 496 T C 1.442 176.100 174.700 -0.070 0.000 1.036 496 T CA -0.548 61.519 62.100 -0.054 0.000 1.044 496 T CB 0.429 69.264 68.868 -0.054 0.000 0.993 496 T HN 0.521 nan 8.240 nan 0.000 0.535 497 L N 0.570 121.761 121.223 -0.053 0.000 2.013 497 L HA -0.215 4.143 4.340 0.029 0.000 0.212 497 L C 3.091 179.876 176.870 -0.140 0.000 1.073 497 L CA 1.881 56.694 54.840 -0.045 0.000 0.753 497 L CB -0.506 41.554 42.059 0.001 0.000 0.890 497 L HN 0.851 nan 8.230 nan 0.000 0.432 498 Q N -0.964 118.717 119.800 -0.197 0.000 2.079 498 Q HA -0.266 4.092 4.340 0.029 0.000 0.200 498 Q C 2.153 177.829 176.000 -0.541 0.000 0.974 498 Q CA 1.598 57.125 55.803 -0.461 0.000 0.840 498 Q CB -0.067 28.549 28.738 -0.204 0.000 0.898 498 Q HN 0.582 nan 8.270 nan 0.000 0.430 499 Q N 0.212 119.857 119.800 -0.259 0.000 2.170 499 Q HA -0.217 4.141 4.340 0.029 0.000 0.203 499 Q C 2.009 177.910 176.000 -0.163 0.000 0.976 499 Q CA 1.185 56.880 55.803 -0.180 0.000 0.858 499 Q CB 0.038 28.714 28.738 -0.103 0.000 0.907 499 Q HN 0.435 nan 8.270 nan 0.000 0.433 500 Q N -0.531 119.175 119.800 -0.157 0.000 2.079 500 Q HA -0.181 4.177 4.340 0.029 0.000 0.200 500 Q C 2.097 178.078 176.000 -0.032 0.000 0.974 500 Q CA 1.544 57.302 55.803 -0.076 0.000 0.840 500 Q CB -0.151 28.564 28.738 -0.037 0.000 0.898 500 Q HN 0.714 nan 8.270 nan 0.000 0.430 501 H N -0.669 118.401 119.070 0.000 0.000 2.436 501 H HA 0.036 4.610 4.556 0.029 0.000 0.294 501 H C 1.556 176.886 175.328 0.002 0.000 1.048 501 H CA 0.676 56.726 56.048 0.002 0.000 1.353 501 H CB 0.050 29.814 29.762 0.004 0.000 1.414 501 H HN 0.271 nan 8.280 nan 0.000 0.536 502 Q N 0.765 120.570 119.800 0.009 0.000 2.119 502 Q HA -0.085 4.273 4.340 0.029 0.000 0.201 502 Q C 2.508 178.526 176.000 0.030 0.000 0.972 502 Q CA 1.116 56.955 55.803 0.060 0.000 0.847 502 Q CB 0.056 28.773 28.738 -0.036 0.000 0.903 502 Q HN 0.432 nan 8.270 nan 0.000 0.433 503 R N 0.440 120.937 120.500 -0.005 0.000 2.075 503 R HA -0.107 4.251 4.340 0.029 0.000 0.226 503 R C 2.262 178.567 176.300 0.008 0.000 1.114 503 R CA 0.562 56.658 56.100 -0.006 0.000 0.972 503 R CB -0.174 30.111 30.300 -0.025 0.000 0.869 503 R HN 0.191 nan 8.270 nan 0.000 0.437 504 L N 1.007 122.244 121.223 0.023 0.000 2.021 504 L HA -0.198 4.160 4.340 0.029 0.000 0.215 504 L C 2.244 179.135 176.870 0.036 0.000 1.074 504 L CA 2.366 57.224 54.840 0.030 0.000 0.760 504 L CB -0.716 41.373 42.059 0.049 0.000 0.889 504 L HN 0.252 nan 8.230 nan 0.000 0.433 505 A N -1.191 121.662 122.820 0.054 0.000 1.883 505 A HA -0.293 4.044 4.320 0.029 0.000 0.217 505 A C 2.169 179.781 177.584 0.047 0.000 1.186 505 A CA 1.952 54.020 52.037 0.052 0.000 0.624 505 A CB -0.728 18.311 19.000 0.066 0.000 0.822 505 A HN 0.674 nan 8.150 nan 0.000 0.444 506 Q N -0.455 119.370 119.800 0.041 0.000 2.112 506 Q HA -0.170 4.188 4.340 0.029 0.000 0.206 506 Q C 2.078 178.098 176.000 0.033 0.000 0.987 506 Q CA 1.737 57.562 55.803 0.037 0.000 0.858 506 Q CB -0.402 28.347 28.738 0.018 0.000 0.905 506 Q HN 0.694 nan 8.270 nan 0.000 0.420 507 L N -0.125 121.104 121.223 0.009 0.000 2.056 507 L HA -0.167 4.191 4.340 0.029 0.000 0.207 507 L C 2.168 179.052 176.870 0.022 0.000 1.078 507 L CA 0.845 55.677 54.840 -0.013 0.000 0.749 507 L CB -0.265 41.770 42.059 -0.039 0.000 0.901 507 L HN 0.235 nan 8.230 nan 0.000 0.433 508 L N -0.746 120.496 121.223 0.032 0.000 2.217 508 L HA -0.148 4.210 4.340 0.029 0.000 0.211 508 L C 2.352 179.262 176.870 0.066 0.000 1.107 508 L CA 0.636 55.502 54.840 0.042 0.000 0.783 508 L CB -0.348 41.731 42.059 0.034 0.000 0.919 508 L HN 0.259 nan 8.230 nan 0.000 0.442 509 L N -0.470 120.802 121.223 0.081 0.000 2.265 509 L HA -0.208 4.150 4.340 0.029 0.000 0.215 509 L C 2.503 179.507 176.870 0.223 0.000 1.117 509 L CA 0.542 55.451 54.840 0.114 0.000 0.782 509 L CB -0.434 41.700 42.059 0.126 0.000 0.914 509 L HN 0.258 nan 8.230 nan 0.000 0.441 510 I N 0.289 120.991 120.570 0.220 0.000 2.194 510 I HA -0.310 3.878 4.170 0.029 0.000 0.246 510 I C 2.490 178.764 176.117 0.262 0.000 1.093 510 I CA 1.684 63.161 61.300 0.295 0.000 1.355 510 I CB -0.999 37.137 38.000 0.226 0.000 1.046 510 I HN 0.285 nan 8.210 nan 0.000 0.413 511 L N -0.227 121.088 121.223 0.153 0.000 2.191 511 L HA -0.198 4.159 4.340 0.029 0.000 0.212 511 L C 2.680 179.589 176.870 0.065 0.000 1.103 511 L CA 1.326 56.225 54.840 0.100 0.000 0.769 511 L CB -0.751 41.343 42.059 0.059 0.000 0.908 511 L HN 0.271 nan 8.230 nan 0.000 0.438 512 S N -0.251 115.463 115.700 0.023 0.000 2.356 512 S HA -0.226 4.261 4.470 0.029 0.000 0.223 512 S C 1.880 176.414 174.600 -0.109 0.000 1.032 512 S CA 1.531 59.679 58.200 -0.086 0.000 1.005 512 S CB -0.233 62.840 63.200 -0.212 0.000 0.867 512 S HN 0.541 nan 8.310 nan 0.000 0.449 513 H N 0.678 119.784 119.070 0.060 0.000 2.387 513 H HA 0.079 4.655 4.556 0.034 0.000 0.299 513 H C 2.070 177.449 175.328 0.085 0.000 1.090 513 H CA 1.617 57.708 56.048 0.072 0.000 1.332 513 H CB -0.125 29.673 29.762 0.060 0.000 1.386 513 H HN 0.317 nan 8.280 nan 0.000 0.516 514 I N 0.579 121.254 120.570 0.175 0.000 2.315 514 I HA -0.179 4.008 4.170 0.029 0.000 0.248 514 I C 2.455 178.599 176.117 0.044 0.000 1.117 514 I CA 1.020 62.376 61.300 0.095 0.000 1.404 514 I CB -0.580 37.475 38.000 0.092 0.000 1.071 514 I HN 0.178 nan 8.210 nan 0.000 0.419 515 R N 0.653 121.182 120.500 0.048 0.000 2.073 515 R HA -0.235 4.123 4.340 0.029 0.000 0.234 515 R C 2.511 178.830 176.300 0.031 0.000 1.134 515 R CA 1.865 57.978 56.100 0.021 0.000 0.952 515 R CB -0.774 29.542 30.300 0.027 0.000 0.850 515 R HN 0.363 nan 8.270 nan 0.000 0.433 516 H N -0.280 118.775 119.070 -0.026 0.000 2.319 516 H HA -0.077 4.485 4.556 0.009 0.000 0.299 516 H C 1.863 177.179 175.328 -0.021 0.000 1.092 516 H CA 2.663 58.698 56.048 -0.021 0.000 1.302 516 H CB -0.130 29.623 29.762 -0.014 0.000 1.373 516 H HN 0.190 nan 8.280 nan 0.000 0.497 517 M N -0.945 118.662 119.600 0.012 0.000 2.159 517 M HA -0.198 4.300 4.480 0.029 0.000 0.263 517 M C 2.648 178.871 176.300 -0.129 0.000 1.063 517 M CA 1.670 56.933 55.300 -0.061 0.000 1.110 517 M CB -0.284 32.316 32.600 0.000 0.000 1.374 517 M HN 0.309 nan 8.290 nan 0.000 0.411 518 S N 0.763 116.382 115.700 -0.135 0.000 2.359 518 S HA -0.156 4.331 4.470 0.029 0.000 0.224 518 S C 1.636 176.095 174.600 -0.235 0.000 1.035 518 S CA 1.610 59.681 58.200 -0.215 0.000 1.018 518 S CB -0.302 62.759 63.200 -0.231 0.000 0.876 518 S HN 0.456 nan 8.310 nan 0.000 0.448 519 N N 1.470 120.052 118.700 -0.196 0.000 2.104 519 N HA -0.071 4.687 4.740 0.029 0.000 0.190 519 N C 1.651 177.058 175.510 -0.172 0.000 1.024 519 N CA 1.134 54.079 53.050 -0.175 0.000 0.853 519 N CB -0.373 38.033 38.487 -0.135 0.000 1.008 519 N HN 0.392 nan 8.380 nan 0.000 0.424 520 K N 0.596 120.862 120.400 -0.224 0.000 2.057 520 K HA 0.010 4.347 4.320 0.029 0.000 0.206 520 K C 2.135 178.697 176.600 -0.064 0.000 1.050 520 K CA 1.033 57.226 56.287 -0.157 0.000 0.935 520 K CB -1.095 31.282 32.500 -0.205 0.000 0.715 520 K HN 0.262 nan 8.250 nan 0.000 0.439 521 G N 1.118 109.865 108.800 -0.088 0.000 2.422 521 G HA2 -0.270 3.708 3.960 0.029 0.000 0.218 521 G HA3 -0.270 3.708 3.960 0.029 0.000 0.218 521 G C 1.655 176.555 174.900 -0.001 0.000 1.146 521 G CA 0.996 46.073 45.100 -0.038 0.000 0.769 521 G HN 0.182 nan 8.290 nan 0.000 0.547 522 M N 0.698 120.239 119.600 -0.098 0.000 2.117 522 M HA 0.044 4.542 4.480 0.029 0.000 0.262 522 M C 2.385 178.715 176.300 0.050 0.000 1.065 522 M CA 1.488 56.745 55.300 -0.073 0.000 1.114 522 M CB -0.361 32.095 32.600 -0.241 0.000 1.361 522 M HN 0.369 nan 8.290 nan 0.000 0.408 523 E N -1.459 118.759 120.200 0.030 0.000 2.085 523 E HA -0.269 4.099 4.350 0.029 0.000 0.194 523 E C 2.109 178.794 176.600 0.141 0.000 0.994 523 E CA 1.374 57.822 56.400 0.080 0.000 0.801 523 E CB -0.496 29.227 29.700 0.038 0.000 0.743 523 E HN 0.624 nan 8.360 nan 0.000 0.453 524 H N 0.826 119.921 119.070 0.042 0.000 2.326 524 H HA -0.101 4.471 4.556 0.025 0.000 0.301 524 H C 2.298 177.664 175.328 0.063 0.000 1.081 524 H CA 1.239 57.311 56.048 0.040 0.000 1.334 524 H CB -0.055 29.715 29.762 0.013 0.000 1.385 524 H HN 0.138 nan 8.280 nan 0.000 0.504 525 L N 0.663 122.005 121.223 0.197 0.000 2.042 525 L HA -0.211 4.147 4.340 0.029 0.000 0.210 525 L C 2.465 179.398 176.870 0.105 0.000 1.076 525 L CA 1.816 56.750 54.840 0.158 0.000 0.749 525 L CB -1.258 40.934 42.059 0.223 0.000 0.893 525 L HN 0.280 nan 8.230 nan 0.000 0.432 526 Y N -0.739 119.574 120.300 0.021 0.000 2.145 526 Y HA -0.312 4.261 4.550 0.037 0.000 0.286 526 Y C 2.973 178.855 175.900 -0.030 0.000 1.145 526 Y CA 2.080 60.189 58.100 0.015 0.000 1.148 526 Y CB -0.334 38.144 38.460 0.031 0.000 0.981 526 Y HN 0.369 nan 8.280 nan 0.000 0.507 527 S N -0.209 115.486 115.700 -0.008 0.000 2.374 527 S HA -0.247 4.241 4.470 0.029 0.000 0.227 527 S C 1.958 176.436 174.600 -0.203 0.000 1.037 527 S CA 1.856 59.976 58.200 -0.132 0.000 1.024 527 S CB -0.330 62.785 63.200 -0.142 0.000 0.861 527 S HN 0.491 nan 8.310 nan 0.000 0.456 528 M N 1.137 120.602 119.600 -0.225 0.000 2.175 528 M HA 0.045 4.542 4.480 0.029 0.000 0.264 528 M C 2.265 178.488 176.300 -0.128 0.000 1.063 528 M CA 1.296 56.489 55.300 -0.179 0.000 1.119 528 M CB -1.291 31.218 32.600 -0.151 0.000 1.377 528 M HN 0.325 nan 8.290 nan 0.000 0.415 529 K N 0.234 120.555 120.400 -0.132 0.000 2.009 529 K HA -0.138 4.199 4.320 0.029 0.000 0.210 529 K C 1.946 178.433 176.600 -0.188 0.000 1.049 529 K CA 1.646 57.851 56.287 -0.137 0.000 0.929 529 K CB -0.257 32.159 32.500 -0.140 0.000 0.714 529 K HN 0.379 nan 8.250 nan 0.000 0.440 530 C N 1.366 120.487 119.300 -0.298 0.000 2.437 530 C HA -0.016 4.461 4.460 0.029 0.000 0.283 530 C C 1.743 176.638 174.990 -0.158 0.000 1.424 530 C CA 0.684 59.536 59.018 -0.276 0.000 1.782 530 C CB -0.737 26.765 27.740 -0.396 0.000 1.833 530 C HN 0.456 nan 8.230 nan 0.000 0.532 531 K N 0.392 120.712 120.400 -0.134 0.000 2.498 531 K HA 0.190 4.528 4.320 0.029 0.000 0.207 531 K C -0.023 176.534 176.600 -0.071 0.000 1.033 531 K CA -0.135 56.098 56.287 -0.090 0.000 1.138 531 K CB -0.535 31.916 32.500 -0.081 0.000 0.860 531 K HN 0.423 nan 8.250 nan 0.000 0.490 532 N N 1.062 119.718 118.700 -0.074 0.000 2.721 532 N HA -0.176 4.582 4.740 0.029 0.000 0.249 532 N C 0.655 176.141 175.510 -0.040 0.000 1.072 532 N CA 0.451 53.471 53.050 -0.051 0.000 0.710 532 N CB -1.020 37.443 38.487 -0.039 0.000 0.993 532 N HN 0.115 nan 8.380 nan 0.000 0.547 533 V N -0.461 119.424 119.914 -0.047 0.000 2.379 533 V HA -0.088 4.050 4.120 0.029 0.000 0.245 533 V C 1.111 177.196 176.094 -0.016 0.000 1.044 533 V CA 1.870 64.150 62.300 -0.033 0.000 1.036 533 V CB 0.177 31.973 31.823 -0.045 0.000 0.664 533 V HN 0.384 nan 8.190 nan 0.000 0.453 534 V N -2.357 117.547 119.914 -0.016 0.000 2.888 534 V HA 0.651 4.789 4.120 0.029 0.000 0.309 534 V C -3.004 173.088 176.094 -0.002 0.000 1.114 534 V CA -2.216 60.084 62.300 -0.000 0.000 0.940 534 V CB 1.708 33.539 31.823 0.014 0.000 1.021 534 V HN 0.146 nan 8.190 nan 0.000 0.426 535 P HA 0.545 nan 4.420 nan 0.000 0.286 535 P C -0.940 176.366 177.300 0.010 0.000 1.269 535 P CA -0.255 62.847 63.100 0.003 0.000 0.787 535 P CB 1.376 33.078 31.700 0.004 0.000 0.920 536 L N 1.926 123.155 121.223 0.010 0.000 2.322 536 L HA 0.360 4.718 4.340 0.029 0.000 0.279 536 L C 1.237 178.110 176.870 0.005 0.000 1.036 536 L CA -0.894 53.954 54.840 0.014 0.000 0.807 536 L CB 1.442 43.514 42.059 0.021 0.000 1.226 536 L HN 0.457 nan 8.230 nan 0.000 0.433 537 S N -0.059 115.641 115.700 -0.000 0.000 2.566 537 S HA -0.041 4.446 4.470 0.029 0.000 0.280 537 S C 0.653 175.243 174.600 -0.017 0.000 1.343 537 S CA -0.442 57.754 58.200 -0.008 0.000 1.036 537 S CB 0.676 63.868 63.200 -0.013 0.000 0.866 537 S HN 0.630 nan 8.310 nan 0.000 0.526 538 D N 0.770 121.162 120.400 -0.014 0.000 2.149 538 D HA -0.101 4.556 4.640 0.029 0.000 0.198 538 D C 1.727 178.008 176.300 -0.032 0.000 0.990 538 D CA 1.093 55.084 54.000 -0.014 0.000 0.839 538 D CB -0.417 40.378 40.800 -0.007 0.000 0.948 538 D HN 0.506 nan 8.370 nan 0.000 0.460 539 L N 0.419 121.612 121.223 -0.050 0.000 1.994 539 L HA -0.160 4.197 4.340 0.029 0.000 0.208 539 L C 2.043 178.821 176.870 -0.153 0.000 1.071 539 L CA 1.391 56.177 54.840 -0.089 0.000 0.745 539 L CB -0.646 41.359 42.059 -0.090 0.000 0.892 539 L HN -0.037 nan 8.230 nan 0.000 0.431 540 L N -1.026 120.106 121.223 -0.152 0.000 2.046 540 L HA -0.195 4.163 4.340 0.029 0.000 0.208 540 L C 2.416 179.232 176.870 -0.090 0.000 1.077 540 L CA 1.374 56.096 54.840 -0.196 0.000 0.747 540 L CB -1.253 40.743 42.059 -0.106 0.000 0.896 540 L HN 0.251 nan 8.230 nan 0.000 0.432 541 L N -0.545 120.661 121.223 -0.028 0.000 2.042 541 L HA -0.214 4.143 4.340 0.029 0.000 0.210 541 L C 2.527 179.418 176.870 0.036 0.000 1.076 541 L CA 1.598 56.453 54.840 0.025 0.000 0.749 541 L CB -0.959 41.113 42.059 0.022 0.000 0.893 541 L HN 0.407 nan 8.230 nan 0.000 0.432 542 E N -1.748 118.449 120.200 -0.006 0.000 2.072 542 E HA -0.172 4.196 4.350 0.029 0.000 0.190 542 E C 2.194 178.802 176.600 0.013 0.000 0.982 542 E CA 0.745 57.150 56.400 0.008 0.000 0.803 542 E CB -0.095 29.599 29.700 -0.011 0.000 0.755 542 E HN 0.302 nan 8.360 nan 0.000 0.453 543 M N 0.513 120.056 119.600 -0.096 0.000 2.108 543 M HA -0.132 4.365 4.480 0.029 0.000 0.261 543 M C 2.418 178.868 176.300 0.250 0.000 1.066 543 M CA 1.050 56.261 55.300 -0.149 0.000 1.107 543 M CB -0.822 31.232 32.600 -0.909 0.000 1.356 543 M HN 0.163 nan 8.290 nan 0.000 0.406 544 L N 0.798 122.154 121.223 0.222 0.000 2.027 544 L HA -0.156 4.201 4.340 0.029 0.000 0.206 544 L C 1.908 178.960 176.870 0.303 0.000 1.074 544 L CA 2.060 57.117 54.840 0.361 0.000 0.745 544 L CB -1.056 41.181 42.059 0.297 0.000 0.898 544 L HN 0.218 nan 8.230 nan 0.000 0.433 545 D N -0.657 119.871 120.400 0.213 0.000 2.218 545 D HA -0.149 4.509 4.640 0.029 0.000 0.204 545 D C 2.134 178.519 176.300 0.142 0.000 0.976 545 D CA 1.076 55.175 54.000 0.165 0.000 0.853 545 D CB 0.075 40.949 40.800 0.123 0.000 0.939 545 D HN 0.453 nan 8.370 nan 0.000 0.481 546 A N -0.503 122.418 122.820 0.168 0.000 1.978 546 A HA -0.192 4.146 4.320 0.029 0.000 0.220 546 A C 1.692 179.289 177.584 0.021 0.000 1.170 546 A CA 1.209 53.307 52.037 0.103 0.000 0.636 546 A CB -0.698 18.373 19.000 0.119 0.000 0.810 546 A HN 0.448 nan 8.150 nan 0.000 0.448 547 H N -1.555 117.580 119.070 0.109 0.000 2.524 547 H HA 0.319 4.889 4.556 0.023 0.000 0.280 547 H C 0.389 175.708 175.328 -0.014 0.000 1.018 547 H CA 0.323 56.404 56.048 0.056 0.000 1.165 547 H CB 0.186 29.983 29.762 0.059 0.000 1.411 547 H HN 0.408 nan 8.280 nan 0.000 0.569 548 R N 0.000 120.534 120.500 0.056 0.000 2.786 548 R HA 0.000 4.358 4.340 0.029 0.000 0.208 548 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 548 R CB 0.000 30.218 30.300 -0.136 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535