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 1ere_1_C DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEXXXX XXFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML 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 0.000 174.623 174.600 0.038 0.000 1.055 305 S CA 0.000 58.224 58.200 0.040 0.000 1.107 305 S CB 0.000 63.285 63.200 0.143 0.000 0.593 306 L N 4.455 125.692 121.223 0.024 0.000 1.997 306 L HA 0.108 4.448 4.340 -0.000 0.000 0.216 306 L C 3.127 180.008 176.870 0.018 0.000 1.074 306 L CA 3.396 58.244 54.840 0.014 0.000 0.763 306 L CB -2.626 39.437 42.059 0.006 0.000 0.890 306 L HN 1.585 nan 8.230 nan 0.000 0.434 307 A N -0.272 122.567 122.820 0.032 0.000 1.893 307 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 307 A C 2.269 179.859 177.584 0.011 0.000 1.309 307 A CA 2.317 54.367 52.037 0.021 0.000 0.681 307 A CB -1.031 17.992 19.000 0.038 0.000 0.842 307 A HN 0.771 nan 8.150 nan 0.000 0.468 308 L N -0.392 120.849 121.223 0.030 0.000 2.633 308 L HA -0.072 4.268 4.340 -0.000 0.000 0.235 308 L C 1.976 178.850 176.870 0.006 0.000 1.163 308 L CA 1.032 55.883 54.840 0.017 0.000 0.859 308 L CB -0.372 41.711 42.059 0.040 0.000 0.973 308 L HN 0.416 nan 8.230 nan 0.000 0.451 309 S N -0.866 114.836 115.700 0.003 0.000 2.527 309 S HA 0.207 4.677 4.470 -0.000 0.000 0.227 309 S C 0.761 175.353 174.600 -0.014 0.000 1.059 309 S CA -0.418 57.779 58.200 -0.005 0.000 0.919 309 S CB 0.187 63.386 63.200 -0.002 0.000 0.805 309 S HN 0.099 nan 8.310 nan 0.000 0.500 310 L N 2.887 124.101 121.223 -0.016 0.000 2.492 310 L HA 0.190 4.530 4.340 -0.000 0.000 0.280 310 L C 1.010 177.856 176.870 -0.040 0.000 1.240 310 L CA -0.062 54.763 54.840 -0.025 0.000 0.831 310 L CB -0.467 41.578 42.059 -0.022 0.000 1.100 310 L HN 0.142 nan 8.230 nan 0.000 0.505 311 T N -1.652 112.869 114.554 -0.054 0.000 2.902 311 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 311 T C 1.171 175.798 174.700 -0.122 0.000 0.992 311 T CA -0.364 61.681 62.100 -0.091 0.000 1.015 311 T CB 1.516 70.330 68.868 -0.090 0.000 1.044 311 T HN 0.665 nan 8.240 nan 0.000 0.520 312 A N 1.215 123.909 122.820 -0.210 0.000 1.927 312 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 312 A C 2.060 179.572 177.584 -0.121 0.000 1.185 312 A CA 2.088 54.000 52.037 -0.209 0.000 0.639 312 A CB -1.125 17.631 19.000 -0.407 0.000 0.820 312 A HN 0.953 nan 8.150 nan 0.000 0.451 313 D N -0.583 119.725 120.400 -0.154 0.000 2.117 313 D HA -0.156 4.483 4.640 -0.000 0.000 0.197 313 D C 2.277 178.573 176.300 -0.007 0.000 0.987 313 D CA 1.663 55.654 54.000 -0.014 0.000 0.829 313 D CB -0.349 40.457 40.800 0.009 0.000 0.961 313 D HN 0.717 nan 8.370 nan 0.000 0.460 314 Q N -0.073 119.711 119.800 -0.026 0.000 2.079 314 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 314 Q C 2.167 178.160 176.000 -0.012 0.000 0.974 314 Q CA 0.896 56.690 55.803 -0.014 0.000 0.840 314 Q CB -0.188 28.539 28.738 -0.020 0.000 0.898 314 Q HN 0.179 nan 8.270 nan 0.000 0.430 315 M N 0.924 120.512 119.600 -0.021 0.000 2.073 315 M HA -0.182 4.298 4.480 -0.000 0.000 0.258 315 M C 2.070 178.365 176.300 -0.008 0.000 1.070 315 M CA 1.525 56.814 55.300 -0.018 0.000 1.103 315 M CB -0.368 32.218 32.600 -0.024 0.000 1.321 315 M HN 0.022 nan 8.290 nan 0.000 0.405 316 V N 0.127 120.044 119.914 0.005 0.000 2.282 316 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 316 V C 2.356 178.458 176.094 0.014 0.000 1.057 316 V CA 2.251 64.559 62.300 0.014 0.000 1.032 316 V CB -1.375 30.471 31.823 0.038 0.000 0.645 316 V HN 0.716 nan 8.190 nan 0.000 0.447 317 S N 0.916 116.626 115.700 0.017 0.000 2.368 317 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 317 S C 2.207 176.817 174.600 0.017 0.000 1.029 317 S CA 1.150 59.363 58.200 0.021 0.000 0.988 317 S CB -0.706 62.506 63.200 0.020 0.000 0.838 317 S HN 0.614 nan 8.310 nan 0.000 0.462 318 A N 2.337 125.161 122.820 0.006 0.000 1.892 318 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 318 A C 2.282 179.868 177.584 0.003 0.000 1.188 318 A CA 1.634 53.670 52.037 -0.001 0.000 0.631 318 A CB -0.993 17.998 19.000 -0.016 0.000 0.822 318 A HN 0.490 nan 8.150 nan 0.000 0.447 319 L N -1.015 120.210 121.223 0.003 0.000 2.056 319 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 319 L C 2.589 179.493 176.870 0.058 0.000 1.078 319 L CA 0.975 55.828 54.840 0.023 0.000 0.749 319 L CB -0.492 41.568 42.059 0.002 0.000 0.901 319 L HN 0.370 nan 8.230 nan 0.000 0.433 320 L N -0.402 120.844 121.223 0.038 0.000 2.131 320 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 320 L C 2.075 178.987 176.870 0.069 0.000 1.092 320 L CA 1.042 55.912 54.840 0.050 0.000 0.759 320 L CB -0.392 41.693 42.059 0.042 0.000 0.903 320 L HN 0.291 nan 8.230 nan 0.000 0.435 321 D N -0.345 120.091 120.400 0.061 0.000 2.149 321 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 321 D C 2.134 178.488 176.300 0.091 0.000 0.972 321 D CA 1.183 55.222 54.000 0.064 0.000 0.835 321 D CB 0.140 40.965 40.800 0.042 0.000 0.966 321 D HN 0.253 nan 8.370 nan 0.000 0.476 322 A N 0.703 123.589 122.820 0.110 0.000 2.168 322 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 322 A C 0.903 178.686 177.584 0.332 0.000 1.152 322 A CA 0.401 52.543 52.037 0.174 0.000 0.716 322 A CB -0.203 18.840 19.000 0.071 0.000 0.794 322 A HN 0.020 nan 8.150 nan 0.000 0.465 323 E N 1.233 121.580 120.200 0.245 0.000 2.568 323 E HA 0.043 4.393 4.350 -0.000 0.000 0.262 323 E C -2.098 174.588 176.600 0.144 0.000 0.961 323 E CA -0.624 55.875 56.400 0.164 0.000 0.945 323 E CB 0.234 29.999 29.700 0.109 0.000 0.924 323 E HN 0.383 nan 8.360 nan 0.000 0.467 324 P HA 0.289 nan 4.420 nan 0.000 0.278 324 P C -2.381 174.947 177.300 0.047 0.000 1.266 324 P CA -1.293 61.870 63.100 0.106 0.000 0.807 324 P CB -0.273 31.471 31.700 0.074 0.000 1.094 325 P HA 0.160 nan 4.420 nan 0.000 0.274 325 P C -0.256 176.982 177.300 -0.103 0.000 1.237 325 P CA -0.143 62.943 63.100 -0.022 0.000 0.793 325 P CB 0.250 31.934 31.700 -0.026 0.000 0.977 326 I N -0.041 120.469 120.570 -0.099 0.000 2.325 326 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 326 I C 0.197 176.183 176.117 -0.218 0.000 1.019 326 I CA -0.890 60.311 61.300 -0.165 0.000 1.302 326 I CB -0.603 37.273 38.000 -0.207 0.000 1.401 326 I HN 0.202 nan 8.210 nan 0.000 0.485 327 L N 5.794 126.887 121.223 -0.216 0.000 2.479 327 L HA 0.377 4.717 4.340 -0.000 0.000 0.249 327 L C -0.607 176.136 176.870 -0.210 0.000 1.178 327 L CA -0.517 54.236 54.840 -0.144 0.000 0.811 327 L CB 0.314 42.303 42.059 -0.116 0.000 1.187 327 L HN 0.458 nan 8.230 nan 0.000 0.480 328 Y N -0.752 119.535 120.300 -0.023 0.000 2.485 328 Y HA 0.223 4.773 4.550 -0.000 0.000 0.345 328 Y C 0.466 176.370 175.900 0.007 0.000 0.998 328 Y CA -0.365 57.734 58.100 -0.002 0.000 1.059 328 Y CB 2.123 40.585 38.460 0.003 0.000 1.234 328 Y HN 0.472 nan 8.280 nan 0.000 0.461 329 S N 2.702 118.508 115.700 0.176 0.000 2.564 329 S HA 0.067 4.537 4.470 -0.000 0.000 0.278 329 S C 0.100 174.770 174.600 0.117 0.000 1.333 329 S CA -0.824 57.446 58.200 0.116 0.000 1.048 329 S CB 0.274 63.538 63.200 0.107 0.000 0.900 329 S HN 0.741 nan 8.310 nan 0.000 0.505 338 S N 0.789 116.622 115.700 0.221 0.000 2.588 338 S HA 0.491 4.961 4.470 -0.000 0.000 0.275 338 S C 0.711 175.341 174.600 0.050 0.000 1.130 338 S CA -0.457 57.803 58.200 0.100 0.000 0.855 338 S CB 2.532 65.776 63.200 0.073 0.000 1.116 338 S HN 0.757 nan 8.310 nan 0.000 0.472 339 E N 1.867 122.076 120.200 0.015 0.000 2.082 339 E HA -0.320 4.030 4.350 -0.000 0.000 0.215 339 E C 2.007 178.608 176.600 0.002 0.000 1.048 339 E CA 2.317 58.712 56.400 -0.009 0.000 0.869 339 E CB -0.754 28.939 29.700 -0.011 0.000 0.773 339 E HN 0.817 nan 8.360 nan 0.000 0.466 340 A N 0.511 123.338 122.820 0.012 0.000 1.883 340 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 340 A C 2.483 180.091 177.584 0.040 0.000 1.186 340 A CA 2.705 54.752 52.037 0.017 0.000 0.624 340 A CB -1.154 17.852 19.000 0.011 0.000 0.822 340 A HN 0.511 nan 8.150 nan 0.000 0.444 341 S N -0.966 114.776 115.700 0.069 0.000 2.368 341 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 341 S C 2.140 176.815 174.600 0.125 0.000 1.029 341 S CA 1.779 60.048 58.200 0.116 0.000 0.988 341 S CB -0.458 62.840 63.200 0.163 0.000 0.838 341 S HN 0.533 nan 8.310 nan 0.000 0.462 342 M N 0.304 119.941 119.600 0.062 0.000 2.077 342 M HA -0.016 4.464 4.480 -0.000 0.000 0.261 342 M C 2.210 178.463 176.300 -0.078 0.000 1.070 342 M CA 1.622 56.856 55.300 -0.110 0.000 1.125 342 M CB -0.228 32.183 32.600 -0.315 0.000 1.339 342 M HN 0.283 nan 8.290 nan 0.000 0.409 343 M N 0.134 119.716 119.600 -0.031 0.000 2.106 343 M HA -0.153 4.327 4.480 -0.000 0.000 0.259 343 M C 2.250 178.579 176.300 0.048 0.000 1.068 343 M CA 1.943 57.251 55.300 0.012 0.000 1.100 343 M CB -2.185 30.435 32.600 0.033 0.000 1.351 343 M HN 0.508 nan 8.290 nan 0.000 0.404 344 G N 0.337 109.176 108.800 0.065 0.000 2.514 344 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 344 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 344 G C 1.595 176.569 174.900 0.123 0.000 1.198 344 G CA 1.045 46.218 45.100 0.122 0.000 0.780 344 G HN 0.411 nan 8.290 nan 0.000 0.565 345 L N 0.199 121.464 121.223 0.071 0.000 1.971 345 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 345 L C 2.980 179.832 176.870 -0.030 0.000 1.072 345 L CA 1.078 55.940 54.840 0.036 0.000 0.758 345 L CB -0.664 41.410 42.059 0.026 0.000 0.889 345 L HN 0.172 nan 8.230 nan 0.000 0.433 346 L N -1.138 120.019 121.223 -0.110 0.000 1.997 346 L HA -0.317 4.023 4.340 -0.000 0.000 0.216 346 L C 2.684 179.543 176.870 -0.019 0.000 1.074 346 L CA 2.058 56.797 54.840 -0.168 0.000 0.763 346 L CB -0.918 40.996 42.059 -0.241 0.000 0.890 346 L HN 0.334 nan 8.230 nan 0.000 0.434 347 T N -0.654 113.931 114.554 0.052 0.000 2.746 347 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 347 T C 1.776 176.473 174.700 -0.006 0.000 1.039 347 T CA 1.596 63.772 62.100 0.126 0.000 1.142 347 T CB -0.270 68.732 68.868 0.223 0.000 0.866 347 T HN 0.375 nan 8.240 nan 0.000 0.444 348 N N 0.738 119.389 118.700 -0.083 0.000 2.084 348 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 348 N C 2.111 177.445 175.510 -0.292 0.000 1.030 348 N CA 1.245 54.011 53.050 -0.473 0.000 0.849 348 N CB -0.311 38.091 38.487 -0.143 0.000 1.012 348 N HN 0.295 nan 8.380 nan 0.000 0.423 349 L N 1.577 122.735 121.223 -0.109 0.000 2.012 349 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 349 L C 2.476 179.331 176.870 -0.025 0.000 1.073 349 L CA 2.093 56.907 54.840 -0.043 0.000 0.748 349 L CB -1.027 41.037 42.059 0.009 0.000 0.891 349 L HN 0.235 nan 8.230 nan 0.000 0.431 350 A N -0.651 122.176 122.820 0.011 0.000 1.865 350 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 350 A C 2.126 179.717 177.584 0.011 0.000 1.191 350 A CA 2.039 54.123 52.037 0.079 0.000 0.623 350 A CB -1.273 17.830 19.000 0.171 0.000 0.826 350 A HN 0.613 nan 8.150 nan 0.000 0.444 351 D N -1.108 119.230 120.400 -0.102 0.000 2.190 351 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 351 D C 2.176 178.421 176.300 -0.091 0.000 0.992 351 D CA 1.489 55.400 54.000 -0.148 0.000 0.854 351 D CB -0.033 40.560 40.800 -0.346 0.000 0.936 351 D HN 0.425 nan 8.370 nan 0.000 0.462 352 R N -0.056 120.394 120.500 -0.083 0.000 2.073 352 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 352 R C 2.213 178.580 176.300 0.112 0.000 1.120 352 R CA 1.131 57.238 56.100 0.011 0.000 0.967 352 R CB -0.191 30.103 30.300 -0.010 0.000 0.862 352 R HN 0.422 nan 8.270 nan 0.000 0.436 353 E N 0.883 121.122 120.200 0.066 0.000 2.204 353 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 353 E C 2.046 178.731 176.600 0.142 0.000 0.990 353 E CA 0.676 57.130 56.400 0.089 0.000 0.821 353 E CB -0.107 29.620 29.700 0.047 0.000 0.750 353 E HN 0.282 nan 8.360 nan 0.000 0.477 354 L N 0.585 121.870 121.223 0.103 0.000 2.042 354 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 354 L C 2.447 179.369 176.870 0.087 0.000 1.076 354 L CA 0.869 55.760 54.840 0.084 0.000 0.749 354 L CB -0.339 41.719 42.059 -0.003 0.000 0.893 354 L HN 0.043 nan 8.230 nan 0.000 0.432 355 V N -0.801 119.162 119.914 0.082 0.000 2.255 355 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 355 V C 2.445 178.536 176.094 -0.006 0.000 1.051 355 V CA 1.889 64.199 62.300 0.017 0.000 1.018 355 V CB -0.861 30.952 31.823 -0.018 0.000 0.641 355 V HN 0.486 nan 8.190 nan 0.000 0.445 356 H N -1.025 118.074 119.070 0.049 0.000 2.387 356 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 356 H C 2.318 177.714 175.328 0.113 0.000 1.099 356 H CA 2.048 58.137 56.048 0.069 0.000 1.315 356 H CB -0.138 29.652 29.762 0.047 0.000 1.380 356 H HN 0.369 nan 8.280 nan 0.000 0.513 357 M N 0.821 120.550 119.600 0.216 0.000 2.073 357 M HA -0.196 4.284 4.480 -0.000 0.000 0.258 357 M C 2.262 178.728 176.300 0.276 0.000 1.070 357 M CA 1.651 57.089 55.300 0.229 0.000 1.103 357 M CB -0.181 32.527 32.600 0.180 0.000 1.321 357 M HN 0.139 nan 8.290 nan 0.000 0.405 358 I N 0.491 121.158 120.570 0.161 0.000 2.151 358 I HA -0.400 3.770 4.170 -0.000 0.000 0.243 358 I C 2.140 178.300 176.117 0.072 0.000 1.080 358 I CA 1.411 62.773 61.300 0.104 0.000 1.339 358 I CB -0.929 37.109 38.000 0.064 0.000 1.039 358 I HN 0.445 nan 8.210 nan 0.000 0.409 359 N N 0.192 118.939 118.700 0.077 0.000 2.043 359 N HA -0.260 4.480 4.740 -0.000 0.000 0.193 359 N C 1.576 177.128 175.510 0.070 0.000 1.037 359 N CA 1.810 54.892 53.050 0.054 0.000 0.851 359 N CB -0.603 37.907 38.487 0.038 0.000 1.027 359 N HN 0.517 nan 8.380 nan 0.000 0.422 360 W N 2.303 123.578 121.300 -0.042 0.000 2.318 360 W HA -0.189 4.471 4.660 -0.000 0.000 0.313 360 W C 2.385 178.814 176.519 -0.150 0.000 1.221 360 W CA 2.471 59.777 57.345 -0.065 0.000 1.266 360 W CB -0.577 28.857 29.460 -0.044 0.000 1.150 360 W HN 0.104 nan 8.180 nan 0.000 0.496 361 A N 0.991 123.574 122.820 -0.395 0.000 1.917 361 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 361 A C 2.018 179.069 177.584 -0.887 0.000 1.182 361 A CA 2.150 53.563 52.037 -1.039 0.000 0.633 361 A CB -0.857 17.649 19.000 -0.824 0.000 0.819 361 A HN 0.267 nan 8.150 nan 0.000 0.448 362 K N -0.291 119.900 120.400 -0.348 0.000 2.281 362 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 362 K C 1.451 177.984 176.600 -0.113 0.000 1.046 362 K CA 1.014 57.257 56.287 -0.073 0.000 0.938 362 K CB -0.200 32.303 32.500 0.004 0.000 0.737 362 K HN 0.575 nan 8.250 nan 0.000 0.458 363 R N 0.407 120.759 120.500 -0.248 0.000 2.334 363 R HA 0.139 4.479 4.340 -0.000 0.000 0.216 363 R C 0.331 176.465 176.300 -0.278 0.000 0.905 363 R CA -0.056 55.924 56.100 -0.200 0.000 1.064 363 R CB -0.173 30.031 30.300 -0.161 0.000 1.046 363 R HN -0.139 nan 8.270 nan 0.000 0.508 364 V N 4.992 124.640 119.914 -0.444 0.000 2.415 364 V HA 0.123 4.243 4.120 -0.000 0.000 0.267 364 V C -2.019 173.995 176.094 -0.132 0.000 1.042 364 V CA -1.621 60.452 62.300 -0.379 0.000 1.000 364 V CB 0.800 32.255 31.823 -0.614 0.000 1.015 364 V HN -0.007 nan 8.190 nan 0.000 0.478 365 P HA 0.027 nan 4.420 nan 0.000 0.259 365 P C 1.061 178.378 177.300 0.028 0.000 1.155 365 P CA 1.816 64.905 63.100 -0.018 0.000 0.759 365 P CB 0.198 31.884 31.700 -0.024 0.000 0.753 366 G N 2.602 111.455 108.800 0.089 0.000 2.268 366 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.240 366 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.240 366 G C 0.861 175.899 174.900 0.229 0.000 1.010 366 G CA 0.227 45.444 45.100 0.195 0.000 0.618 366 G HN 0.497 nan 8.290 nan 0.000 0.516 367 F N 1.664 121.614 119.950 0.000 0.000 2.069 367 F HA 0.072 4.598 4.527 -0.000 0.000 0.298 367 F C 2.611 178.405 175.800 -0.009 0.000 1.113 367 F CA 2.520 60.509 58.000 -0.019 0.000 1.214 367 F CB -0.443 38.490 39.000 -0.111 0.000 0.978 367 F HN 0.097 nan 8.300 nan 0.000 0.474 368 V N 0.515 120.464 119.914 0.057 0.000 2.867 368 V HA -0.257 3.863 4.120 -0.000 0.000 0.260 368 V C 1.400 177.422 176.094 -0.120 0.000 1.099 368 V CA 2.042 64.315 62.300 -0.045 0.000 1.122 368 V CB -0.751 31.091 31.823 0.032 0.000 0.708 368 V HN 0.331 nan 8.190 nan 0.000 0.490 369 D N -0.343 119.991 120.400 -0.109 0.000 2.363 369 D HA 0.068 4.708 4.640 -0.000 0.000 0.220 369 D C 0.754 176.901 176.300 -0.255 0.000 0.994 369 D CA 0.390 54.270 54.000 -0.200 0.000 0.890 369 D CB 0.099 40.705 40.800 -0.324 0.000 0.906 369 D HN 0.355 nan 8.370 nan 0.000 0.530 370 L N 0.806 121.875 121.223 -0.256 0.000 2.439 370 L HA 0.190 4.530 4.340 -0.000 0.000 0.259 370 L C 1.074 177.784 176.870 -0.266 0.000 1.129 370 L CA -0.701 53.974 54.840 -0.276 0.000 0.803 370 L CB 0.836 42.704 42.059 -0.318 0.000 1.161 370 L HN -0.078 nan 8.230 nan 0.000 0.462 371 T N -1.569 112.840 114.554 -0.241 0.000 2.900 371 T HA 0.148 4.498 4.350 -0.000 0.000 0.307 371 T C 1.403 175.998 174.700 -0.175 0.000 1.065 371 T CA -0.589 61.409 62.100 -0.171 0.000 1.105 371 T CB 0.651 69.445 68.868 -0.124 0.000 0.979 371 T HN 0.445 nan 8.240 nan 0.000 0.544 372 L N 0.738 121.865 121.223 -0.159 0.000 2.089 372 L HA -0.203 4.136 4.340 -0.000 0.000 0.213 372 L C 2.708 179.421 176.870 -0.263 0.000 1.079 372 L CA 1.853 56.562 54.840 -0.219 0.000 0.758 372 L CB -0.808 41.108 42.059 -0.239 0.000 0.891 372 L HN 0.821 nan 8.230 nan 0.000 0.433 373 H N -0.894 118.096 119.070 -0.134 0.000 2.389 373 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 373 H C 1.966 177.184 175.328 -0.184 0.000 1.081 373 H CA 1.329 57.265 56.048 -0.188 0.000 1.345 373 H CB 0.030 29.718 29.762 -0.124 0.000 1.393 373 H HN 0.267 nan 8.280 nan 0.000 0.520 374 D N 0.441 120.853 120.400 0.021 0.000 2.144 374 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 374 D C 2.008 178.357 176.300 0.082 0.000 0.984 374 D CA 0.961 55.022 54.000 0.102 0.000 0.834 374 D CB -0.165 40.462 40.800 -0.289 0.000 0.955 374 D HN 0.520 nan 8.370 nan 0.000 0.465 375 Q N 0.249 119.958 119.800 -0.151 0.000 2.030 375 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 375 Q C 2.450 178.540 176.000 0.150 0.000 0.986 375 Q CA 1.225 56.913 55.803 -0.191 0.000 0.843 375 Q CB -0.167 28.357 28.738 -0.356 0.000 0.904 375 Q HN 0.169 nan 8.270 nan 0.000 0.420 376 V N 0.628 120.557 119.914 0.024 0.000 2.324 376 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 376 V C 1.832 177.990 176.094 0.106 0.000 1.060 376 V CA 2.371 64.688 62.300 0.029 0.000 1.042 376 V CB -0.982 30.777 31.823 -0.108 0.000 0.650 376 V HN 0.413 nan 8.190 nan 0.000 0.450 377 H N -0.013 119.178 119.070 0.201 0.000 2.253 377 H HA -0.139 4.416 4.556 -0.000 0.000 0.296 377 H C 2.289 177.754 175.328 0.227 0.000 1.074 377 H CA 1.975 58.151 56.048 0.213 0.000 1.263 377 H CB -0.301 29.617 29.762 0.260 0.000 1.363 377 H HN 0.260 nan 8.280 nan 0.000 0.489 378 L N 0.231 121.689 121.223 0.393 0.000 2.043 378 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 378 L C 2.446 179.522 176.870 0.344 0.000 1.075 378 L CA 0.953 55.994 54.840 0.334 0.000 0.752 378 L CB -0.592 41.708 42.059 0.402 0.000 0.891 378 L HN 0.281 nan 8.230 nan 0.000 0.432 379 L N -0.218 121.227 121.223 0.370 0.000 1.970 379 L HA -0.242 4.097 4.340 -0.000 0.000 0.212 379 L C 2.693 179.790 176.870 0.380 0.000 1.071 379 L CA 1.561 56.603 54.840 0.336 0.000 0.751 379 L CB -0.438 41.790 42.059 0.282 0.000 0.889 379 L HN 0.278 nan 8.230 nan 0.000 0.432 380 E N -1.083 119.320 120.200 0.339 0.000 2.097 380 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 380 E C 2.276 179.219 176.600 0.570 0.000 1.000 380 E CA 1.700 58.348 56.400 0.413 0.000 0.804 380 E CB -0.295 29.580 29.700 0.291 0.000 0.740 380 E HN 0.535 nan 8.360 nan 0.000 0.454 381 C N 0.118 119.643 119.300 0.374 0.000 2.453 381 C HA -0.032 4.427 4.460 -0.000 0.000 0.277 381 C C 2.570 177.762 174.990 0.338 0.000 1.262 381 C CA 1.141 60.343 59.018 0.307 0.000 1.718 381 C CB -0.589 27.239 27.740 0.147 0.000 2.031 381 C HN 0.505 nan 8.230 nan 0.000 0.480 382 A N 0.567 123.552 122.820 0.276 0.000 2.345 382 A HA 0.122 4.442 4.320 -0.000 0.000 0.225 382 A C 1.725 179.386 177.584 0.128 0.000 1.243 382 A CA 0.146 52.279 52.037 0.160 0.000 0.875 382 A CB -0.698 18.405 19.000 0.172 0.000 0.929 382 A HN 0.873 nan 8.150 nan 0.000 0.502 383 W N -0.482 120.898 121.300 0.135 0.000 2.301 383 W HA -0.283 4.377 4.660 -0.000 0.000 0.325 383 W C 1.143 177.686 176.519 0.040 0.000 1.250 383 W CA 1.507 58.906 57.345 0.089 0.000 1.261 383 W CB -1.240 28.280 29.460 0.099 0.000 1.157 383 W HN 0.316 nan 8.180 nan 0.000 0.473 384 L N 1.906 122.467 121.223 -1.103 0.000 2.141 384 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 384 L C 2.596 179.211 176.870 -0.424 0.000 1.094 384 L CA 2.133 56.374 54.840 -0.998 0.000 0.763 384 L CB -0.963 40.147 42.059 -1.582 0.000 0.908 384 L HN 0.044 nan 8.230 nan 0.000 0.437 385 E N -0.570 119.449 120.200 -0.302 0.000 2.051 385 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 385 E C 2.155 178.706 176.600 -0.080 0.000 0.991 385 E CA 1.438 57.750 56.400 -0.146 0.000 0.799 385 E CB -0.067 29.588 29.700 -0.075 0.000 0.748 385 E HN 0.394 nan 8.360 nan 0.000 0.449 386 I N 1.133 121.672 120.570 -0.051 0.000 2.127 386 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 386 I C 2.482 178.566 176.117 -0.055 0.000 1.075 386 I CA 1.416 62.681 61.300 -0.058 0.000 1.334 386 I CB -1.363 36.598 38.000 -0.066 0.000 1.040 386 I HN 0.198 nan 8.210 nan 0.000 0.405 387 L N -0.279 120.930 121.223 -0.023 0.000 2.042 387 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 387 L C 2.781 179.637 176.870 -0.022 0.000 1.076 387 L CA 1.496 56.338 54.840 0.004 0.000 0.749 387 L CB -0.422 41.676 42.059 0.066 0.000 0.893 387 L HN 0.238 nan 8.230 nan 0.000 0.432 388 M N -0.917 118.647 119.600 -0.060 0.000 2.175 388 M HA -0.218 4.261 4.480 -0.000 0.000 0.264 388 M C 2.382 178.675 176.300 -0.011 0.000 1.063 388 M CA 1.737 56.995 55.300 -0.070 0.000 1.119 388 M CB -0.416 32.118 32.600 -0.110 0.000 1.377 388 M HN 0.249 nan 8.290 nan 0.000 0.415 389 I N 0.570 121.174 120.570 0.057 0.000 2.493 389 I HA -0.127 4.043 4.170 -0.000 0.000 0.254 389 I C 2.194 178.513 176.117 0.336 0.000 1.160 389 I CA 1.203 62.636 61.300 0.222 0.000 1.445 389 I CB -0.242 37.911 38.000 0.256 0.000 1.086 389 I HN 0.232 nan 8.210 nan 0.000 0.433 390 G N 1.010 109.943 108.800 0.221 0.000 2.404 390 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.215 390 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.215 390 G C 1.517 176.465 174.900 0.080 0.000 1.174 390 G CA 0.878 46.124 45.100 0.243 0.000 0.780 390 G HN 0.396 nan 8.290 nan 0.000 0.537 391 L N 1.021 122.219 121.223 -0.042 0.000 1.970 391 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 391 L C 2.896 179.649 176.870 -0.196 0.000 1.071 391 L CA 1.741 56.451 54.840 -0.217 0.000 0.751 391 L CB -0.888 40.959 42.059 -0.354 0.000 0.889 391 L HN 0.083 nan 8.230 nan 0.000 0.432 392 V N -0.195 119.659 119.914 -0.100 0.000 2.250 392 V HA -0.381 3.739 4.120 -0.000 0.000 0.250 392 V C 2.262 178.388 176.094 0.052 0.000 1.060 392 V CA 2.571 64.840 62.300 -0.052 0.000 1.030 392 V CB -1.133 30.676 31.823 -0.023 0.000 0.643 392 V HN 0.834 nan 8.190 nan 0.000 0.445 393 W N 2.405 123.662 121.300 -0.071 0.000 2.358 393 W HA -0.232 4.428 4.660 -0.000 0.000 0.303 393 W C 2.586 178.907 176.519 -0.328 0.000 1.208 393 W CA 2.049 59.229 57.345 -0.276 0.000 1.274 393 W CB -0.170 28.719 29.460 -0.952 0.000 1.138 393 W HN 0.333 nan 8.180 nan 0.000 0.515 394 R N -0.001 120.233 120.500 -0.444 0.000 2.276 394 R HA 0.060 4.400 4.340 -0.000 0.000 0.203 394 R C 1.783 177.789 176.300 -0.489 0.000 1.017 394 R CA 1.300 57.060 56.100 -0.567 0.000 1.010 394 R CB -0.713 29.379 30.300 -0.346 0.000 0.900 394 R HN -0.097 nan 8.270 nan 0.000 0.469 395 S N 0.724 116.192 115.700 -0.387 0.000 2.575 395 S HA 0.127 4.597 4.470 -0.000 0.000 0.215 395 S C 1.469 175.940 174.600 -0.214 0.000 0.966 395 S CA -0.105 57.888 58.200 -0.344 0.000 0.911 395 S CB -0.008 62.998 63.200 -0.323 0.000 0.780 395 S HN 0.236 nan 8.310 nan 0.000 0.514 396 M N 1.469 120.927 119.600 -0.237 0.000 2.110 396 M HA -0.204 4.276 4.480 -0.000 0.000 0.257 396 M C 0.777 177.028 176.300 -0.082 0.000 1.071 396 M CA 1.654 56.861 55.300 -0.155 0.000 1.096 396 M CB -0.204 32.231 32.600 -0.276 0.000 1.300 396 M HN 0.068 nan 8.290 nan 0.000 0.411 397 E N -0.622 119.546 120.200 -0.052 0.000 2.321 397 E HA 0.009 4.359 4.350 -0.000 0.000 0.189 397 E C -0.807 175.805 176.600 0.021 0.000 1.125 397 E CA 0.330 56.715 56.400 -0.024 0.000 1.005 397 E CB -0.317 29.328 29.700 -0.093 0.000 1.140 397 E HN 0.460 nan 8.360 nan 0.000 0.457 398 H N -1.138 117.854 119.070 -0.130 0.000 2.514 398 H HA 0.264 4.820 4.556 -0.000 0.000 0.226 398 H C -2.558 172.717 175.328 -0.089 0.000 1.421 398 H CA -2.872 53.115 56.048 -0.102 0.000 1.394 398 H CB 0.104 29.802 29.762 -0.108 0.000 1.701 398 H HN 0.024 nan 8.280 nan 0.000 0.515 399 P HA 0.011 nan 4.420 nan 0.000 0.263 399 P C 1.261 178.560 177.300 -0.002 0.000 1.168 399 P CA 1.714 64.807 63.100 -0.012 0.000 0.759 399 P CB 0.655 32.340 31.700 -0.025 0.000 0.782 400 G N 1.481 110.275 108.800 -0.010 0.000 2.184 400 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 400 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 400 G C 0.082 174.984 174.900 0.003 0.000 0.975 400 G CA 0.191 45.291 45.100 0.001 0.000 0.642 400 G HN 0.567 nan 8.290 nan 0.000 0.536 401 K N -0.560 119.835 120.400 -0.009 0.000 2.400 401 K HA 0.765 5.085 4.320 -0.000 0.000 0.246 401 K C -0.651 175.870 176.600 -0.133 0.000 0.995 401 K CA -0.899 55.372 56.287 -0.026 0.000 0.840 401 K CB 2.194 34.714 32.500 0.034 0.000 1.293 401 K HN 0.136 nan 8.250 nan 0.000 0.445 402 L N 2.082 123.185 121.223 -0.199 0.000 2.343 402 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 402 L C -0.370 176.290 176.870 -0.351 0.000 0.996 402 L CA -0.854 53.747 54.840 -0.400 0.000 0.831 402 L CB 1.377 43.023 42.059 -0.689 0.000 1.232 402 L HN 0.336 nan 8.230 nan 0.000 0.413 403 L N 3.300 124.269 121.223 -0.424 0.000 2.399 403 L HA 0.243 4.583 4.340 -0.000 0.000 0.257 403 L C 0.691 177.371 176.870 -0.317 0.000 1.236 403 L CA 0.408 55.039 54.840 -0.349 0.000 1.144 403 L CB -0.359 41.393 42.059 -0.511 0.000 1.379 403 L HN 0.424 nan 8.230 nan 0.000 0.414 404 F N 1.866 121.715 119.950 -0.169 0.000 2.126 404 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 404 F C 1.551 177.270 175.800 -0.135 0.000 1.096 404 F CA 1.276 59.196 58.000 -0.134 0.000 1.255 404 F CB -0.292 38.657 39.000 -0.085 0.000 0.997 404 F HN 0.522 nan 8.300 nan 0.000 0.479 405 A N -1.559 121.287 122.820 0.043 0.000 2.530 405 A HA 0.556 4.876 4.320 -0.000 0.000 0.288 405 A C -1.985 175.519 177.584 -0.132 0.000 1.172 405 A CA -1.143 50.844 52.037 -0.083 0.000 0.733 405 A CB 0.406 19.391 19.000 -0.025 0.000 1.320 405 A HN -0.154 nan 8.150 nan 0.000 0.419 406 P HA -0.075 nan 4.420 nan 0.000 0.218 406 P C 0.481 177.796 177.300 0.026 0.000 1.149 406 P CA 1.504 64.508 63.100 -0.159 0.000 0.817 406 P CB 0.048 31.588 31.700 -0.266 0.000 0.785 407 N N -0.523 118.240 118.700 0.104 0.000 2.328 407 N HA 0.146 4.885 4.740 -0.000 0.000 0.247 407 N C -0.556 175.032 175.510 0.129 0.000 1.165 407 N CA -0.218 52.931 53.050 0.164 0.000 0.873 407 N CB -0.056 38.596 38.487 0.274 0.000 1.125 407 N HN 0.031 nan 8.380 nan 0.000 0.513 408 L N 0.662 121.947 121.223 0.103 0.000 2.573 408 L HA 0.457 4.796 4.340 -0.000 0.000 0.260 408 L C -1.931 175.025 176.870 0.144 0.000 0.997 408 L CA -0.792 54.134 54.840 0.144 0.000 0.890 408 L CB 1.527 43.678 42.059 0.154 0.000 1.179 408 L HN 0.047 nan 8.230 nan 0.000 0.439 409 L N 5.950 127.256 121.223 0.138 0.000 2.408 409 L HA 0.544 4.884 4.340 -0.000 0.000 0.257 409 L C -1.057 175.901 176.870 0.146 0.000 1.053 409 L CA -0.248 54.654 54.840 0.102 0.000 0.922 409 L CB 0.673 42.772 42.059 0.067 0.000 1.261 409 L HN 0.504 nan 8.230 nan 0.000 0.458 410 L N 2.642 123.984 121.223 0.198 0.000 2.464 410 L HA 0.356 4.696 4.340 -0.000 0.000 0.264 410 L C 0.390 177.352 176.870 0.152 0.000 1.199 410 L CA -0.148 54.815 54.840 0.206 0.000 0.818 410 L CB 0.655 42.877 42.059 0.273 0.000 1.102 410 L HN 0.538 nan 8.230 nan 0.000 0.473 411 D N 1.152 121.658 120.400 0.177 0.000 2.269 411 D HA 0.143 4.783 4.640 -0.000 0.000 0.244 411 D C 0.838 177.263 176.300 0.208 0.000 0.992 411 D CA -0.678 53.407 54.000 0.143 0.000 0.894 411 D CB 1.882 42.753 40.800 0.119 0.000 1.248 411 D HN 0.536 nan 8.370 nan 0.000 0.468 412 R N 2.782 123.388 120.500 0.176 0.000 2.162 412 R HA -0.253 4.086 4.340 -0.000 0.000 0.245 412 R C 1.362 177.777 176.300 0.191 0.000 1.129 412 R CA 2.255 58.498 56.100 0.237 0.000 0.940 412 R CB -0.344 30.038 30.300 0.137 0.000 0.875 412 R HN 0.520 nan 8.270 nan 0.000 0.437 413 N N 0.603 119.369 118.700 0.109 0.000 2.258 413 N HA -0.201 4.539 4.740 -0.000 0.000 0.187 413 N C 1.626 177.157 175.510 0.035 0.000 1.012 413 N CA 1.718 54.802 53.050 0.057 0.000 0.870 413 N CB -0.218 38.301 38.487 0.053 0.000 0.977 413 N HN 0.591 nan 8.380 nan 0.000 0.434 414 Q N 0.078 119.922 119.800 0.074 0.000 2.364 414 Q HA -0.011 4.329 4.340 -0.000 0.000 0.207 414 Q C 2.147 178.070 176.000 -0.128 0.000 0.970 414 Q CA 0.890 56.707 55.803 0.023 0.000 0.888 414 Q CB -0.242 28.543 28.738 0.079 0.000 0.951 414 Q HN 0.384 nan 8.270 nan 0.000 0.469 415 G N 2.601 111.268 108.800 -0.222 0.000 2.440 415 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 415 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 415 G C 1.347 175.992 174.900 -0.425 0.000 1.154 415 G CA 0.499 45.128 45.100 -0.785 0.000 0.767 415 G HN 0.228 nan 8.290 nan 0.000 0.552 416 K N 0.039 120.310 120.400 -0.214 0.000 2.362 416 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 416 K C 2.415 178.949 176.600 -0.111 0.000 1.045 416 K CA 0.965 57.174 56.287 -0.130 0.000 0.936 416 K CB -0.618 31.844 32.500 -0.063 0.000 0.747 416 K HN 0.385 nan 8.250 nan 0.000 0.467 417 C N 1.000 120.224 119.300 -0.126 0.000 2.413 417 C HA -0.055 4.405 4.460 -0.000 0.000 0.276 417 C C 1.543 176.480 174.990 -0.089 0.000 1.248 417 C CA 0.107 59.073 59.018 -0.086 0.000 1.742 417 C CB -0.321 27.363 27.740 -0.093 0.000 2.017 417 C HN 0.103 nan 8.230 nan 0.000 0.481 418 V N 1.241 121.074 119.914 -0.134 0.000 2.481 418 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 418 V C 0.194 176.268 176.094 -0.034 0.000 1.042 418 V CA -0.480 61.778 62.300 -0.069 0.000 0.928 418 V CB 1.270 33.060 31.823 -0.056 0.000 0.986 418 V HN 0.372 nan 8.190 nan 0.000 0.462 419 E N 2.513 122.721 120.200 0.013 0.000 2.465 419 E HA 0.182 4.531 4.350 -0.000 0.000 0.260 419 E C 1.310 177.975 176.600 0.108 0.000 0.980 419 E CA 0.995 57.412 56.400 0.029 0.000 0.927 419 E CB 0.438 30.143 29.700 0.009 0.000 0.934 419 E HN 1.077 nan 8.360 nan 0.000 0.459 420 G N 4.371 113.208 108.800 0.062 0.000 2.186 420 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.266 420 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.266 420 G C 0.828 175.720 174.900 -0.013 0.000 0.982 420 G CA 0.679 45.830 45.100 0.085 0.000 0.670 420 G HN 0.537 nan 8.290 nan 0.000 0.533 421 M N -0.116 119.393 119.600 -0.151 0.000 2.388 421 M HA 0.023 4.503 4.480 -0.000 0.000 0.265 421 M C 2.740 178.827 176.300 -0.354 0.000 1.088 421 M CA 1.536 56.608 55.300 -0.379 0.000 1.134 421 M CB -0.292 31.995 32.600 -0.521 0.000 1.384 421 M HN 0.287 nan 8.290 nan 0.000 0.447 422 V N 0.047 119.804 119.914 -0.260 0.000 2.332 422 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 422 V C 1.854 177.945 176.094 -0.005 0.000 1.055 422 V CA 1.847 64.055 62.300 -0.152 0.000 1.038 422 V CB -1.270 30.505 31.823 -0.081 0.000 0.651 422 V HN 0.373 nan 8.190 nan 0.000 0.450 423 E N 0.609 120.804 120.200 -0.010 0.000 2.106 423 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 423 E C 2.062 178.698 176.600 0.059 0.000 0.984 423 E CA 1.335 57.755 56.400 0.033 0.000 0.806 423 E CB -0.396 29.322 29.700 0.029 0.000 0.750 423 E HN 0.593 nan 8.360 nan 0.000 0.458 424 I N -0.046 120.546 120.570 0.037 0.000 2.202 424 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 424 I C 1.736 177.969 176.117 0.193 0.000 1.091 424 I CA 0.803 62.143 61.300 0.065 0.000 1.368 424 I CB -0.214 37.779 38.000 -0.011 0.000 1.058 424 I HN 0.052 nan 8.210 nan 0.000 0.410 425 F N 1.455 121.375 119.950 -0.050 0.000 2.120 425 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 425 F C 2.310 178.096 175.800 -0.024 0.000 1.095 425 F CA 1.407 59.391 58.000 -0.027 0.000 1.249 425 F CB -0.934 38.060 39.000 -0.011 0.000 0.995 425 F HN 0.146 nan 8.300 nan 0.000 0.480 426 D N -0.315 120.197 120.400 0.186 0.000 2.092 426 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 426 D C 2.503 178.849 176.300 0.078 0.000 0.994 426 D CA 1.366 55.427 54.000 0.102 0.000 0.828 426 D CB -0.444 40.407 40.800 0.084 0.000 0.963 426 D HN 0.203 nan 8.370 nan 0.000 0.450 427 M N -0.011 119.646 119.600 0.095 0.000 2.106 427 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 427 M C 2.374 178.718 176.300 0.074 0.000 1.068 427 M CA 1.127 56.511 55.300 0.139 0.000 1.100 427 M CB -0.318 32.326 32.600 0.074 0.000 1.351 427 M HN 0.027 nan 8.290 nan 0.000 0.404 428 L N -0.086 121.125 121.223 -0.019 0.000 2.012 428 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 428 L C 2.390 179.193 176.870 -0.111 0.000 1.073 428 L CA 1.255 56.031 54.840 -0.107 0.000 0.748 428 L CB -0.675 41.273 42.059 -0.186 0.000 0.891 428 L HN 0.321 nan 8.230 nan 0.000 0.431 429 L N -0.483 120.691 121.223 -0.082 0.000 2.017 429 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 429 L C 2.892 179.725 176.870 -0.062 0.000 1.073 429 L CA 1.228 56.020 54.840 -0.080 0.000 0.745 429 L CB -0.767 41.266 42.059 -0.044 0.000 0.894 429 L HN 0.250 nan 8.230 nan 0.000 0.432 430 A N -0.396 122.408 122.820 -0.027 0.000 1.940 430 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 430 A C 2.356 179.889 177.584 -0.084 0.000 1.176 430 A CA 2.476 54.489 52.037 -0.040 0.000 0.631 430 A CB -0.944 18.047 19.000 -0.016 0.000 0.814 430 A HN 0.444 nan 8.150 nan 0.000 0.446 431 T N -0.818 113.685 114.554 -0.086 0.000 2.812 431 T HA -0.108 4.242 4.350 -0.000 0.000 0.264 431 T C 2.247 176.724 174.700 -0.372 0.000 1.042 431 T CA 1.520 63.475 62.100 -0.241 0.000 1.140 431 T CB -0.364 68.350 68.868 -0.257 0.000 0.870 431 T HN 0.541 nan 8.240 nan 0.000 0.445 432 S N 0.851 116.414 115.700 -0.229 0.000 2.370 432 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 432 S C 2.371 176.938 174.600 -0.055 0.000 1.033 432 S CA 1.821 59.938 58.200 -0.138 0.000 1.011 432 S CB -0.640 62.486 63.200 -0.125 0.000 0.852 432 S HN 0.409 nan 8.310 nan 0.000 0.457 433 S N 0.675 116.336 115.700 -0.065 0.000 2.356 433 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 433 S C 2.027 176.626 174.600 -0.002 0.000 1.032 433 S CA 1.721 59.904 58.200 -0.029 0.000 1.005 433 S CB -0.492 62.683 63.200 -0.041 0.000 0.867 433 S HN 0.653 nan 8.310 nan 0.000 0.449 434 R N -0.455 120.025 120.500 -0.034 0.000 2.105 434 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 434 R C 1.888 178.286 176.300 0.164 0.000 1.135 434 R CA 1.823 57.930 56.100 0.013 0.000 0.967 434 R CB -0.520 29.752 30.300 -0.047 0.000 0.861 434 R HN 0.380 nan 8.270 nan 0.000 0.442 435 F N 0.798 120.769 119.950 0.036 0.000 2.171 435 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 435 F C 2.448 178.271 175.800 0.038 0.000 1.090 435 F CA 1.154 59.192 58.000 0.064 0.000 1.293 435 F CB -0.799 38.261 39.000 0.100 0.000 1.013 435 F HN 0.084 nan 8.300 nan 0.000 0.486 436 R N -0.115 120.499 120.500 0.189 0.000 2.070 436 R HA -0.185 4.155 4.340 -0.000 0.000 0.233 436 R C 2.328 178.669 176.300 0.069 0.000 1.137 436 R CA 1.636 57.785 56.100 0.082 0.000 0.945 436 R CB -0.281 30.036 30.300 0.029 0.000 0.845 436 R HN 0.191 nan 8.270 nan 0.000 0.430 437 M N -0.252 119.388 119.600 0.066 0.000 2.106 437 M HA -0.230 4.250 4.480 -0.000 0.000 0.259 437 M C 2.129 178.465 176.300 0.060 0.000 1.068 437 M CA 1.751 57.080 55.300 0.049 0.000 1.100 437 M CB -0.152 32.471 32.600 0.039 0.000 1.351 437 M HN 0.250 nan 8.290 nan 0.000 0.404 438 M N -0.888 118.769 119.600 0.095 0.000 2.595 438 M HA 0.002 4.482 4.480 -0.000 0.000 0.248 438 M C 0.290 176.632 176.300 0.069 0.000 1.119 438 M CA 0.307 55.659 55.300 0.086 0.000 1.079 438 M CB -0.640 32.036 32.600 0.128 0.000 1.472 438 M HN 0.409 nan 8.290 nan 0.000 0.501 439 N N 2.316 121.060 118.700 0.073 0.000 2.671 439 N HA -0.173 4.567 4.740 -0.000 0.000 0.261 439 N C -0.808 174.740 175.510 0.063 0.000 1.053 439 N CA -0.301 52.783 53.050 0.056 0.000 0.732 439 N CB -0.404 38.103 38.487 0.033 0.000 0.887 439 N HN 0.221 nan 8.380 nan 0.000 0.546 440 L N 1.920 123.192 121.223 0.082 0.000 2.462 440 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 440 L C 0.360 177.325 176.870 0.158 0.000 1.166 440 L CA 0.451 55.320 54.840 0.048 0.000 0.880 440 L CB 1.015 43.004 42.059 -0.117 0.000 1.142 440 L HN 0.222 nan 8.230 nan 0.000 0.473 441 Q N 3.320 123.165 119.800 0.076 0.000 2.312 441 Q HA 0.285 4.625 4.340 -0.000 0.000 0.236 441 Q C 1.056 177.079 176.000 0.038 0.000 0.965 441 Q CA 0.498 56.365 55.803 0.107 0.000 0.894 441 Q CB 1.136 29.895 28.738 0.036 0.000 1.225 441 Q HN 0.878 nan 8.270 nan 0.000 0.478 442 G N 1.144 110.009 108.800 0.108 0.000 2.408 442 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 442 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 442 G C 0.878 175.714 174.900 -0.107 0.000 1.150 442 G CA 0.609 45.657 45.100 -0.087 0.000 0.776 442 G HN 0.502 nan 8.290 nan 0.000 0.542 443 E N 0.916 121.093 120.200 -0.039 0.000 2.110 443 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 443 E C 2.312 178.861 176.600 -0.085 0.000 0.988 443 E CA 1.013 57.387 56.400 -0.043 0.000 0.804 443 E CB -0.244 29.450 29.700 -0.009 0.000 0.745 443 E HN 0.592 nan 8.360 nan 0.000 0.458 444 E N -0.218 119.926 120.200 -0.094 0.000 2.047 444 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 444 E C 1.816 178.304 176.600 -0.187 0.000 0.987 444 E CA 0.887 57.219 56.400 -0.113 0.000 0.799 444 E CB -0.281 29.361 29.700 -0.097 0.000 0.752 444 E HN 0.225 nan 8.360 nan 0.000 0.449 445 F N 1.547 121.205 119.950 -0.487 0.000 2.065 445 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 445 F C 2.198 177.734 175.800 -0.441 0.000 1.112 445 F CA 1.234 58.829 58.000 -0.675 0.000 1.212 445 F CB -0.704 37.440 39.000 -1.426 0.000 0.975 445 F HN -0.184 nan 8.300 nan 0.000 0.476 446 V N -0.579 118.974 119.914 -0.601 0.000 2.469 446 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 446 V C 2.617 178.528 176.094 -0.304 0.000 1.064 446 V CA 2.012 64.010 62.300 -0.503 0.000 1.066 446 V CB -0.766 30.924 31.823 -0.221 0.000 0.667 446 V HN 0.683 nan 8.190 nan 0.000 0.461 447 C N -0.903 118.269 119.300 -0.214 0.000 2.476 447 C HA -0.035 4.425 4.460 -0.000 0.000 0.278 447 C C 2.523 177.444 174.990 -0.115 0.000 1.274 447 C CA 0.610 59.557 59.018 -0.118 0.000 1.713 447 C CB -0.906 26.790 27.740 -0.074 0.000 2.039 447 C HN 0.523 nan 8.230 nan 0.000 0.484 448 L N 0.733 121.862 121.223 -0.156 0.000 2.042 448 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 448 L C 2.759 179.565 176.870 -0.106 0.000 1.076 448 L CA 1.539 56.321 54.840 -0.096 0.000 0.749 448 L CB -0.732 41.282 42.059 -0.075 0.000 0.893 448 L HN 0.375 nan 8.230 nan 0.000 0.432 449 K N -0.128 120.113 120.400 -0.266 0.000 2.063 449 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 449 K C 2.195 178.824 176.600 0.049 0.000 1.048 449 K CA 1.870 58.026 56.287 -0.218 0.000 0.928 449 K CB 0.026 32.175 32.500 -0.585 0.000 0.713 449 K HN 0.243 nan 8.250 nan 0.000 0.442 450 S N 1.134 116.882 115.700 0.080 0.000 2.383 450 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 450 S C 1.948 176.584 174.600 0.061 0.000 1.026 450 S CA 0.888 59.151 58.200 0.105 0.000 0.981 450 S CB -0.163 63.045 63.200 0.013 0.000 0.818 450 S HN 0.264 nan 8.310 nan 0.000 0.472 451 I N 1.660 122.250 120.570 0.032 0.000 2.163 451 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 451 I C 2.104 178.259 176.117 0.064 0.000 1.085 451 I CA 1.347 62.671 61.300 0.041 0.000 1.347 451 I CB -0.529 37.491 38.000 0.034 0.000 1.044 451 I HN 0.270 nan 8.210 nan 0.000 0.408 452 I N 0.350 120.960 120.570 0.066 0.000 2.163 452 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 452 I C 2.628 178.812 176.117 0.111 0.000 1.085 452 I CA 1.307 62.654 61.300 0.079 0.000 1.347 452 I CB -0.389 37.647 38.000 0.060 0.000 1.044 452 I HN 0.263 nan 8.210 nan 0.000 0.408 453 L N 0.805 122.121 121.223 0.154 0.000 2.042 453 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 453 L C 2.200 179.167 176.870 0.162 0.000 1.076 453 L CA 1.943 56.894 54.840 0.185 0.000 0.749 453 L CB -0.417 41.753 42.059 0.186 0.000 0.893 453 L HN 0.137 nan 8.230 nan 0.000 0.432 454 L N -0.608 120.688 121.223 0.121 0.000 2.209 454 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 454 L C 2.294 179.188 176.870 0.040 0.000 1.094 454 L CA 1.087 55.988 54.840 0.101 0.000 0.790 454 L CB -0.517 41.579 42.059 0.062 0.000 0.932 454 L HN 0.480 nan 8.230 nan 0.000 0.447 455 N N -0.841 117.893 118.700 0.055 0.000 2.405 455 N HA -0.079 4.661 4.740 -0.000 0.000 0.175 455 N C 1.679 177.237 175.510 0.080 0.000 1.051 455 N CA 0.522 53.607 53.050 0.058 0.000 0.899 455 N CB 0.400 38.949 38.487 0.104 0.000 1.000 455 N HN 0.112 nan 8.380 nan 0.000 0.451 456 S N -0.153 115.594 115.700 0.079 0.000 2.348 456 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 456 S C 1.649 176.283 174.600 0.056 0.000 1.033 456 S CA 1.431 59.682 58.200 0.085 0.000 1.010 456 S CB -0.461 62.791 63.200 0.087 0.000 0.891 456 S HN 0.578 nan 8.310 nan 0.000 0.442 457 G N 0.212 109.004 108.800 -0.013 0.000 3.141 457 G HA2 0.126 4.086 3.960 -0.000 0.000 0.218 457 G HA3 0.126 4.086 3.960 -0.000 0.000 0.218 457 G C 1.106 175.749 174.900 -0.428 0.000 1.170 457 G CA -0.022 45.003 45.100 -0.125 0.000 0.769 457 G HN 0.358 nan 8.290 nan 0.000 0.546 458 V N 0.157 119.817 119.914 -0.425 0.000 2.407 458 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 458 V C 1.848 177.491 176.094 -0.752 0.000 1.055 458 V CA 1.316 63.155 62.300 -0.767 0.000 1.049 458 V CB -0.405 31.047 31.823 -0.619 0.000 0.662 458 V HN 0.533 nan 8.190 nan 0.000 0.455 459 Y N 0.832 120.990 120.300 -0.237 0.000 2.465 459 Y HA 0.182 4.732 4.550 -0.000 0.000 0.311 459 Y C 1.124 176.944 175.900 -0.134 0.000 1.204 459 Y CA 0.651 58.675 58.100 -0.126 0.000 1.272 459 Y CB -0.383 38.043 38.460 -0.057 0.000 1.083 459 Y HN 0.364 nan 8.280 nan 0.000 0.508 460 T N -2.356 112.106 114.554 -0.153 0.000 3.748 460 T HA 0.221 4.571 4.350 -0.000 0.000 0.281 460 T C -0.192 174.434 174.700 -0.122 0.000 0.977 460 T CA -0.412 61.624 62.100 -0.107 0.000 1.056 460 T CB -0.529 68.282 68.868 -0.095 0.000 1.138 460 T HN -0.163 nan 8.240 nan 0.000 0.498 466 L N 2.152 123.368 121.223 -0.013 0.000 2.127 466 L HA 0.363 4.703 4.340 -0.000 0.000 0.211 466 L C 2.559 179.412 176.870 -0.028 0.000 1.089 466 L CA 3.147 57.978 54.840 -0.014 0.000 0.757 466 L CB -1.898 40.152 42.059 -0.015 0.000 0.899 466 L HN 0.634 nan 8.230 nan 0.000 0.434 467 K N -0.862 119.510 120.400 -0.046 0.000 2.155 467 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 467 K C 2.523 179.064 176.600 -0.098 0.000 1.052 467 K CA 1.288 57.530 56.287 -0.075 0.000 0.948 467 K CB 0.019 32.465 32.500 -0.089 0.000 0.728 467 K HN 0.614 nan 8.250 nan 0.000 0.448 468 S N 0.759 116.412 115.700 -0.078 0.000 2.383 468 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 468 S C 2.329 176.929 174.600 0.001 0.000 1.026 468 S CA 1.328 59.488 58.200 -0.066 0.000 0.981 468 S CB -0.523 62.684 63.200 0.012 0.000 0.818 468 S HN 0.391 nan 8.310 nan 0.000 0.472 469 L N 2.100 123.329 121.223 0.009 0.000 2.083 469 L HA 0.041 4.381 4.340 -0.000 0.000 0.209 469 L C 2.367 179.253 176.870 0.026 0.000 1.083 469 L CA 2.454 57.312 54.840 0.030 0.000 0.752 469 L CB -1.634 40.440 42.059 0.025 0.000 0.899 469 L HN 0.621 nan 8.230 nan 0.000 0.433 470 E N -1.208 118.990 120.200 -0.003 0.000 2.112 470 E HA -0.225 4.125 4.350 -0.000 0.000 0.190 470 E C 2.018 178.617 176.600 -0.001 0.000 0.979 470 E CA 1.004 57.401 56.400 -0.004 0.000 0.814 470 E CB -0.165 29.517 29.700 -0.031 0.000 0.762 470 E HN 0.768 nan 8.360 nan 0.000 0.460 471 E N 1.189 121.356 120.200 -0.056 0.000 2.077 471 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 471 E C 2.085 178.722 176.600 0.061 0.000 0.989 471 E CA 0.944 57.293 56.400 -0.085 0.000 0.800 471 E CB -0.059 29.409 29.700 -0.386 0.000 0.746 471 E HN 0.330 nan 8.360 nan 0.000 0.452 472 K N 0.707 121.158 120.400 0.086 0.000 2.026 472 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 472 K C 1.827 178.408 176.600 -0.031 0.000 1.048 472 K CA 1.390 57.689 56.287 0.021 0.000 0.929 472 K CB -0.065 32.457 32.500 0.036 0.000 0.713 472 K HN 0.023 nan 8.250 nan 0.000 0.439 473 D N 0.014 120.462 120.400 0.079 0.000 2.092 473 D HA -0.182 4.457 4.640 -0.000 0.000 0.193 473 D C 1.864 178.219 176.300 0.092 0.000 0.994 473 D CA 1.333 55.404 54.000 0.119 0.000 0.828 473 D CB -0.589 40.272 40.800 0.101 0.000 0.963 473 D HN 0.259 nan 8.370 nan 0.000 0.450 474 H N 0.807 119.876 119.070 -0.002 0.000 2.265 474 H HA -0.127 4.429 4.556 -0.000 0.000 0.293 474 H C 2.173 177.494 175.328 -0.011 0.000 1.089 474 H CA 1.718 57.760 56.048 -0.012 0.000 1.244 474 H CB -0.602 29.137 29.762 -0.038 0.000 1.355 474 H HN 0.107 nan 8.280 nan 0.000 0.485 475 I N -0.288 120.203 120.570 -0.131 0.000 2.163 475 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 475 I C 2.444 178.452 176.117 -0.183 0.000 1.085 475 I CA 1.608 62.791 61.300 -0.196 0.000 1.347 475 I CB -0.489 37.424 38.000 -0.144 0.000 1.044 475 I HN 0.452 nan 8.210 nan 0.000 0.408 476 H N 0.348 119.385 119.070 -0.054 0.000 2.352 476 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 476 H C 2.376 177.669 175.328 -0.058 0.000 1.097 476 H CA 1.483 57.504 56.048 -0.046 0.000 1.311 476 H CB -0.348 29.398 29.762 -0.027 0.000 1.377 476 H HN 0.168 nan 8.280 nan 0.000 0.504 477 R N 0.432 120.951 120.500 0.033 0.000 2.083 477 R HA -0.095 4.244 4.340 -0.000 0.000 0.237 477 R C 2.529 178.787 176.300 -0.069 0.000 1.137 477 R CA 1.139 57.227 56.100 -0.020 0.000 0.951 477 R CB -0.673 29.602 30.300 -0.041 0.000 0.851 477 R HN 0.094 nan 8.270 nan 0.000 0.434 478 V N 0.597 120.411 119.914 -0.167 0.000 2.358 478 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 478 V C 2.264 178.322 176.094 -0.061 0.000 1.047 478 V CA 1.642 63.857 62.300 -0.143 0.000 1.035 478 V CB -0.472 31.212 31.823 -0.232 0.000 0.658 478 V HN 0.297 nan 8.190 nan 0.000 0.452 479 L N -0.094 121.108 121.223 -0.034 0.000 2.079 479 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 479 L C 2.353 179.236 176.870 0.022 0.000 1.081 479 L CA 1.570 56.419 54.840 0.015 0.000 0.752 479 L CB -0.620 41.477 42.059 0.064 0.000 0.896 479 L HN 0.375 nan 8.230 nan 0.000 0.433 480 D N -0.371 120.041 120.400 0.019 0.000 2.123 480 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 480 D C 2.099 178.404 176.300 0.008 0.000 0.976 480 D CA 0.979 54.989 54.000 0.017 0.000 0.831 480 D CB 0.057 40.866 40.800 0.015 0.000 0.974 480 D HN 0.103 nan 8.370 nan 0.000 0.469 481 K N 0.781 121.177 120.400 -0.006 0.000 2.026 481 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 481 K C 2.077 178.674 176.600 -0.005 0.000 1.048 481 K CA 0.818 57.099 56.287 -0.011 0.000 0.929 481 K CB -0.351 32.135 32.500 -0.024 0.000 0.713 481 K HN 0.054 nan 8.250 nan 0.000 0.439 482 I N 0.320 120.886 120.570 -0.006 0.000 2.361 482 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 482 I C 1.975 178.100 176.117 0.013 0.000 1.133 482 I CA 1.372 62.671 61.300 -0.001 0.000 1.413 482 I CB -0.371 37.626 38.000 -0.006 0.000 1.073 482 I HN 0.218 nan 8.210 nan 0.000 0.424 483 T N 0.090 114.657 114.554 0.020 0.000 2.708 483 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 483 T C 1.532 176.257 174.700 0.041 0.000 1.037 483 T CA 1.646 63.766 62.100 0.032 0.000 1.146 483 T CB -0.302 68.588 68.868 0.036 0.000 0.865 483 T HN 0.315 nan 8.240 nan 0.000 0.435 484 D N 0.949 121.370 120.400 0.035 0.000 2.123 484 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 484 D C 2.335 178.673 176.300 0.064 0.000 0.992 484 D CA 1.242 55.269 54.000 0.044 0.000 0.833 484 D CB -0.711 40.102 40.800 0.022 0.000 0.954 484 D HN 0.341 nan 8.370 nan 0.000 0.455 485 T N 1.332 115.913 114.554 0.045 0.000 2.684 485 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 485 T C 2.229 176.990 174.700 0.101 0.000 1.036 485 T CA 0.563 62.705 62.100 0.070 0.000 1.148 485 T CB -0.378 68.507 68.868 0.028 0.000 0.863 485 T HN 0.127 nan 8.240 nan 0.000 0.436 486 L N 0.429 121.686 121.223 0.057 0.000 1.970 486 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 486 L C 2.580 179.477 176.870 0.044 0.000 1.071 486 L CA 1.252 56.116 54.840 0.039 0.000 0.751 486 L CB -0.511 41.564 42.059 0.027 0.000 0.889 486 L HN 0.250 nan 8.230 nan 0.000 0.432 487 I N -0.678 119.927 120.570 0.060 0.000 2.208 487 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 487 I C 2.524 178.672 176.117 0.052 0.000 1.097 487 I CA 1.773 63.103 61.300 0.050 0.000 1.363 487 I CB -1.345 36.698 38.000 0.072 0.000 1.051 487 I HN 0.436 nan 8.210 nan 0.000 0.413 488 H N 1.512 120.583 119.070 0.001 0.000 2.289 488 H HA -0.192 4.364 4.556 -0.000 0.000 0.296 488 H C 2.259 177.584 175.328 -0.006 0.000 1.091 488 H CA 2.000 58.047 56.048 -0.002 0.000 1.274 488 H CB -0.466 29.296 29.762 -0.000 0.000 1.364 488 H HN 0.192 nan 8.280 nan 0.000 0.490 489 L N -0.599 120.566 121.223 -0.097 0.000 1.990 489 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 489 L C 2.859 179.641 176.870 -0.147 0.000 1.072 489 L CA 2.030 56.779 54.840 -0.151 0.000 0.755 489 L CB -0.441 41.602 42.059 -0.027 0.000 0.889 489 L HN 0.414 nan 8.230 nan 0.000 0.432 490 M N -1.162 118.386 119.600 -0.087 0.000 2.108 490 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 490 M C 2.421 178.667 176.300 -0.089 0.000 1.066 490 M CA 1.977 57.234 55.300 -0.071 0.000 1.107 490 M CB -0.381 32.190 32.600 -0.048 0.000 1.356 490 M HN 0.362 nan 8.290 nan 0.000 0.406 491 A N 0.737 123.495 122.820 -0.104 0.000 1.877 491 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 491 A C 2.338 179.851 177.584 -0.118 0.000 1.186 491 A CA 2.551 54.531 52.037 -0.096 0.000 0.620 491 A CB -1.212 17.745 19.000 -0.072 0.000 0.822 491 A HN 0.456 nan 8.150 nan 0.000 0.443 492 K N -0.516 119.763 120.400 -0.201 0.000 2.160 492 K HA 0.128 4.448 4.320 -0.000 0.000 0.206 492 K C 2.049 178.584 176.600 -0.109 0.000 1.047 492 K CA 1.978 58.156 56.287 -0.182 0.000 0.930 492 K CB -1.338 30.991 32.500 -0.284 0.000 0.720 492 K HN 1.060 nan 8.250 nan 0.000 0.450 493 A N -0.312 122.452 122.820 -0.092 0.000 2.235 493 A HA 0.458 4.778 4.320 -0.000 0.000 0.208 493 A C 1.713 179.268 177.584 -0.047 0.000 1.172 493 A CA 0.880 52.882 52.037 -0.058 0.000 0.786 493 A CB -0.936 18.037 19.000 -0.046 0.000 0.804 493 A HN 1.705 nan 8.150 nan 0.000 0.479 494 G N -0.248 108.520 108.800 -0.054 0.000 2.353 494 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.294 494 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.294 494 G C -0.237 174.638 174.900 -0.042 0.000 1.077 494 G CA 0.327 45.401 45.100 -0.044 0.000 1.098 494 G HN 0.498 nan 8.290 nan 0.000 0.511 495 L N 0.266 121.458 121.223 -0.051 0.000 2.334 495 L HA 0.527 4.867 4.340 -0.000 0.000 0.275 495 L C 1.343 178.176 176.870 -0.061 0.000 1.036 495 L CA -1.046 53.764 54.840 -0.050 0.000 0.807 495 L CB 1.265 43.292 42.059 -0.053 0.000 1.231 495 L HN 0.208 nan 8.230 nan 0.000 0.438 496 T N 1.339 115.860 114.554 -0.055 0.000 2.724 496 T HA -0.039 4.311 4.350 -0.000 0.000 0.324 496 T C 1.401 176.036 174.700 -0.108 0.000 1.071 496 T CA -0.248 61.815 62.100 -0.062 0.000 1.061 496 T CB 0.663 69.504 68.868 -0.045 0.000 0.990 496 T HN 0.469 nan 8.240 nan 0.000 0.543 497 L N 0.842 121.995 121.223 -0.117 0.000 2.131 497 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 497 L C 2.688 179.346 176.870 -0.353 0.000 1.092 497 L CA 1.762 56.470 54.840 -0.220 0.000 0.759 497 L CB -0.466 41.533 42.059 -0.099 0.000 0.903 497 L HN 0.797 nan 8.230 nan 0.000 0.435 498 Q N -0.656 119.059 119.800 -0.142 0.000 2.187 498 Q HA -0.189 4.151 4.340 -0.000 0.000 0.199 498 Q C 1.945 177.903 176.000 -0.069 0.000 0.957 498 Q CA 0.943 56.713 55.803 -0.055 0.000 0.857 498 Q CB 0.101 28.846 28.738 0.013 0.000 0.929 498 Q HN 0.573 nan 8.270 nan 0.000 0.453 499 Q N -0.056 119.697 119.800 -0.078 0.000 2.230 499 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 499 Q C 1.989 177.947 176.000 -0.070 0.000 0.963 499 Q CA 1.058 56.830 55.803 -0.051 0.000 0.866 499 Q CB 0.038 28.751 28.738 -0.041 0.000 0.931 499 Q HN 0.493 nan 8.270 nan 0.000 0.452 500 Q N 0.032 119.740 119.800 -0.154 0.000 1.993 500 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 500 Q C 2.016 177.956 176.000 -0.100 0.000 0.984 500 Q CA 1.349 57.054 55.803 -0.164 0.000 0.837 500 Q CB -0.031 28.548 28.738 -0.265 0.000 0.902 500 Q HN 0.558 nan 8.270 nan 0.000 0.423 501 H N 0.428 119.504 119.070 0.010 0.000 2.421 501 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 501 H C 1.941 177.277 175.328 0.014 0.000 1.087 501 H CA 1.223 57.279 56.048 0.012 0.000 1.330 501 H CB -0.071 29.698 29.762 0.011 0.000 1.388 501 H HN 0.419 nan 8.280 nan 0.000 0.526 502 Q N 0.530 120.387 119.800 0.094 0.000 2.049 502 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 502 Q C 2.496 178.527 176.000 0.052 0.000 0.971 502 Q CA 0.669 56.510 55.803 0.064 0.000 0.833 502 Q CB -0.005 28.758 28.738 0.041 0.000 0.896 502 Q HN 0.312 nan 8.270 nan 0.000 0.434 503 R N 0.595 121.116 120.500 0.036 0.000 2.091 503 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 503 R C 2.274 178.603 176.300 0.048 0.000 1.136 503 R CA 0.995 57.116 56.100 0.035 0.000 0.959 503 R CB -0.281 30.029 30.300 0.017 0.000 0.856 503 R HN 0.165 nan 8.270 nan 0.000 0.437 504 L N 0.555 121.811 121.223 0.055 0.000 1.971 504 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 504 L C 2.274 179.183 176.870 0.064 0.000 1.072 504 L CA 2.388 57.266 54.840 0.063 0.000 0.758 504 L CB -0.958 41.153 42.059 0.086 0.000 0.889 504 L HN 0.272 nan 8.230 nan 0.000 0.433 505 A N -1.449 121.412 122.820 0.067 0.000 1.883 505 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 505 A C 2.164 179.783 177.584 0.058 0.000 1.186 505 A CA 1.760 53.831 52.037 0.057 0.000 0.624 505 A CB -0.661 18.370 19.000 0.052 0.000 0.822 505 A HN 0.624 nan 8.150 nan 0.000 0.444 506 Q N -0.239 119.597 119.800 0.059 0.000 2.096 506 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 506 Q C 2.220 178.275 176.000 0.092 0.000 0.982 506 Q CA 1.426 57.269 55.803 0.066 0.000 0.850 506 Q CB -0.555 28.221 28.738 0.064 0.000 0.901 506 Q HN 0.749 nan 8.270 nan 0.000 0.422 507 L N -0.072 121.207 121.223 0.094 0.000 1.994 507 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 507 L C 2.447 179.390 176.870 0.121 0.000 1.071 507 L CA 0.956 55.867 54.840 0.119 0.000 0.745 507 L CB -0.602 41.502 42.059 0.075 0.000 0.892 507 L HN 0.192 nan 8.230 nan 0.000 0.431 508 L N -0.492 120.784 121.223 0.088 0.000 2.131 508 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 508 L C 2.491 179.411 176.870 0.082 0.000 1.092 508 L CA 0.960 55.849 54.840 0.082 0.000 0.759 508 L CB -0.485 41.613 42.059 0.065 0.000 0.903 508 L HN 0.290 nan 8.230 nan 0.000 0.435 509 L N -0.446 120.821 121.223 0.074 0.000 2.191 509 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 509 L C 2.429 179.345 176.870 0.078 0.000 1.103 509 L CA 1.057 55.934 54.840 0.062 0.000 0.769 509 L CB -0.325 41.758 42.059 0.041 0.000 0.908 509 L HN 0.226 nan 8.230 nan 0.000 0.438 510 I N -0.364 120.271 120.570 0.109 0.000 2.361 510 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 510 I C 2.308 178.507 176.117 0.136 0.000 1.133 510 I CA 1.103 62.479 61.300 0.127 0.000 1.413 510 I CB -0.141 37.972 38.000 0.189 0.000 1.073 510 I HN 0.191 nan 8.210 nan 0.000 0.424 511 L N -0.712 120.587 121.223 0.127 0.000 2.081 511 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 511 L C 2.645 179.568 176.870 0.088 0.000 1.080 511 L CA 1.184 56.087 54.840 0.104 0.000 0.754 511 L CB -0.786 41.328 42.059 0.092 0.000 0.893 511 L HN 0.230 nan 8.230 nan 0.000 0.433 512 S N -1.234 114.520 115.700 0.090 0.000 2.353 512 S HA -0.266 4.204 4.470 -0.000 0.000 0.222 512 S C 2.035 176.713 174.600 0.131 0.000 1.035 512 S CA 1.283 59.536 58.200 0.088 0.000 1.025 512 S CB -0.353 62.890 63.200 0.072 0.000 0.902 512 S HN 0.518 nan 8.310 nan 0.000 0.440 513 H N 0.197 119.283 119.070 0.028 0.000 2.319 513 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 513 H C 2.160 177.517 175.328 0.049 0.000 1.092 513 H CA 1.854 57.923 56.048 0.035 0.000 1.302 513 H CB -0.229 29.523 29.762 -0.018 0.000 1.373 513 H HN 0.390 nan 8.280 nan 0.000 0.497 514 I N 0.369 120.936 120.570 -0.005 0.000 2.208 514 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 514 I C 2.870 178.942 176.117 -0.075 0.000 1.097 514 I CA 1.138 62.389 61.300 -0.083 0.000 1.363 514 I CB -0.227 37.768 38.000 -0.008 0.000 1.051 514 I HN 0.139 nan 8.210 nan 0.000 0.413 515 R N 0.504 120.997 120.500 -0.010 0.000 2.094 515 R HA -0.274 4.066 4.340 -0.000 0.000 0.239 515 R C 2.344 178.617 176.300 -0.046 0.000 1.137 515 R CA 2.072 58.163 56.100 -0.015 0.000 0.943 515 R CB -0.938 29.377 30.300 0.025 0.000 0.850 515 R HN 0.424 nan 8.270 nan 0.000 0.433 516 H N -0.570 118.456 119.070 -0.075 0.000 2.289 516 H HA -0.138 4.418 4.556 -0.000 0.000 0.296 516 H C 2.036 177.286 175.328 -0.130 0.000 1.091 516 H CA 2.748 58.750 56.048 -0.077 0.000 1.274 516 H CB -0.222 29.520 29.762 -0.032 0.000 1.364 516 H HN 0.206 nan 8.280 nan 0.000 0.490 517 M N -0.822 118.637 119.600 -0.236 0.000 2.080 517 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 517 M C 2.690 178.844 176.300 -0.243 0.000 1.068 517 M CA 1.929 57.068 55.300 -0.269 0.000 1.109 517 M CB -0.203 32.217 32.600 -0.301 0.000 1.342 517 M HN 0.425 nan 8.290 nan 0.000 0.405 518 S N 0.441 116.004 115.700 -0.228 0.000 2.383 518 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 518 S C 1.616 176.072 174.600 -0.240 0.000 1.030 518 S CA 1.702 59.752 58.200 -0.250 0.000 1.002 518 S CB -0.422 62.629 63.200 -0.249 0.000 0.829 518 S HN 0.480 nan 8.310 nan 0.000 0.467 519 N N 1.658 120.225 118.700 -0.221 0.000 2.084 519 N HA -0.031 4.709 4.740 -0.000 0.000 0.190 519 N C 1.759 177.162 175.510 -0.178 0.000 1.030 519 N CA 1.306 54.246 53.050 -0.183 0.000 0.849 519 N CB -0.315 38.064 38.487 -0.180 0.000 1.012 519 N HN 0.521 nan 8.380 nan 0.000 0.423 520 K N 0.378 120.635 120.400 -0.237 0.000 2.057 520 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 520 K C 2.098 178.663 176.600 -0.058 0.000 1.050 520 K CA 1.003 57.204 56.287 -0.144 0.000 0.935 520 K CB -0.726 31.673 32.500 -0.168 0.000 0.715 520 K HN 0.209 nan 8.250 nan 0.000 0.439 521 G N 2.368 111.108 108.800 -0.099 0.000 2.446 521 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 521 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 521 G C 1.610 176.519 174.900 0.014 0.000 1.168 521 G CA 0.998 46.068 45.100 -0.050 0.000 0.771 521 G HN 0.113 nan 8.290 nan 0.000 0.551 522 M N 0.374 119.939 119.600 -0.059 0.000 2.117 522 M HA 0.013 4.493 4.480 -0.000 0.000 0.262 522 M C 2.285 178.651 176.300 0.110 0.000 1.065 522 M CA 0.928 56.238 55.300 0.017 0.000 1.114 522 M CB -1.188 31.389 32.600 -0.038 0.000 1.361 522 M HN 0.115 nan 8.290 nan 0.000 0.408 523 E N 0.014 120.251 120.200 0.061 0.000 2.070 523 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 523 E C 2.061 178.766 176.600 0.174 0.000 1.004 523 E CA 1.309 57.764 56.400 0.092 0.000 0.805 523 E CB -0.694 29.030 29.700 0.040 0.000 0.744 523 E HN 0.576 nan 8.360 nan 0.000 0.451 524 H N 0.247 119.359 119.070 0.069 0.000 2.326 524 H HA -0.093 4.463 4.556 -0.000 0.000 0.301 524 H C 2.282 177.664 175.328 0.090 0.000 1.081 524 H CA 1.405 57.493 56.048 0.066 0.000 1.334 524 H CB -0.146 29.635 29.762 0.031 0.000 1.385 524 H HN 0.129 nan 8.280 nan 0.000 0.504 525 L N 0.655 122.021 121.223 0.239 0.000 2.083 525 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 525 L C 2.403 179.339 176.870 0.111 0.000 1.083 525 L CA 1.720 56.679 54.840 0.199 0.000 0.752 525 L CB -1.139 41.081 42.059 0.269 0.000 0.899 525 L HN 0.236 nan 8.230 nan 0.000 0.433 526 Y N 0.090 120.412 120.300 0.036 0.000 2.145 526 Y HA -0.253 4.296 4.550 -0.000 0.000 0.286 526 Y C 2.780 178.662 175.900 -0.030 0.000 1.145 526 Y CA 2.023 60.137 58.100 0.023 0.000 1.148 526 Y CB -0.534 37.951 38.460 0.042 0.000 0.981 526 Y HN 0.445 nan 8.280 nan 0.000 0.507 527 S N -0.168 115.520 115.700 -0.020 0.000 2.356 527 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 527 S C 1.985 176.453 174.600 -0.220 0.000 1.032 527 S CA 1.446 59.562 58.200 -0.141 0.000 1.005 527 S CB -0.661 62.488 63.200 -0.085 0.000 0.867 527 S HN 0.343 nan 8.310 nan 0.000 0.449 528 M N 2.556 121.996 119.600 -0.267 0.000 2.116 528 M HA -0.152 4.328 4.480 -0.000 0.000 0.255 528 M C 2.213 178.421 176.300 -0.153 0.000 1.075 528 M CA 2.067 57.239 55.300 -0.214 0.000 1.087 528 M CB -1.280 31.205 32.600 -0.192 0.000 1.340 528 M HN 0.646 nan 8.290 nan 0.000 0.402 529 K N -0.216 120.084 120.400 -0.166 0.000 2.057 529 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 529 K C 2.343 178.814 176.600 -0.215 0.000 1.050 529 K CA 1.805 57.991 56.287 -0.167 0.000 0.935 529 K CB -0.639 31.760 32.500 -0.168 0.000 0.715 529 K HN 0.508 nan 8.250 nan 0.000 0.439 530 C N 0.947 120.063 119.300 -0.307 0.000 2.435 530 C HA 0.148 4.607 4.460 -0.000 0.000 0.279 530 C C 1.937 176.836 174.990 -0.151 0.000 1.321 530 C CA 0.575 59.440 59.018 -0.254 0.000 1.752 530 C CB -0.659 26.888 27.740 -0.322 0.000 1.959 530 C HN 0.348 nan 8.230 nan 0.000 0.500 531 K N 1.467 121.786 120.400 -0.135 0.000 2.555 531 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 531 K C 0.534 177.085 176.600 -0.081 0.000 1.032 531 K CA 0.273 56.503 56.287 -0.094 0.000 1.004 531 K CB -0.705 31.739 32.500 -0.092 0.000 0.804 531 K HN 0.623 nan 8.250 nan 0.000 0.496 532 N N -0.121 118.525 118.700 -0.090 0.000 2.708 532 N HA -0.155 4.584 4.740 -0.000 0.000 0.255 532 N C -0.130 175.343 175.510 -0.062 0.000 1.046 532 N CA 0.797 53.803 53.050 -0.074 0.000 0.715 532 N CB -1.346 37.105 38.487 -0.061 0.000 0.895 532 N HN 0.007 nan 8.380 nan 0.000 0.545 533 V N -1.804 118.072 119.914 -0.063 0.000 3.484 533 V HA 0.125 4.244 4.120 -0.000 0.000 0.252 533 V C 0.969 177.041 176.094 -0.036 0.000 1.282 533 V CA 0.329 62.602 62.300 -0.045 0.000 1.104 533 V CB 1.043 32.838 31.823 -0.046 0.000 0.868 533 V HN 0.144 nan 8.190 nan 0.000 0.457 534 V N 3.336 123.224 119.914 -0.044 0.000 2.465 534 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 534 V C -1.912 174.131 176.094 -0.086 0.000 1.045 534 V CA -1.469 60.814 62.300 -0.029 0.000 0.938 534 V CB 1.102 32.921 31.823 -0.006 0.000 0.986 534 V HN 0.343 nan 8.190 nan 0.000 0.467 535 P HA 0.209 nan 4.420 nan 0.000 0.272 535 P C 0.032 177.117 177.300 -0.359 0.000 1.240 535 P CA -0.350 62.547 63.100 -0.338 0.000 0.791 535 P CB 0.493 31.797 31.700 -0.660 0.000 0.978 536 L N 0.759 121.760 121.223 -0.369 0.000 2.821 536 L HA 0.232 4.572 4.340 -0.000 0.000 0.239 536 L C 0.058 176.805 176.870 -0.206 0.000 1.391 536 L CA -0.398 54.308 54.840 -0.223 0.000 1.231 536 L CB -2.393 nan 42.059 nan 0.000 1.598 536 L HN 0.247 nan 8.230 nan 0.000 0.428 537 Y N -0.056 120.240 120.300 -0.007 0.000 2.465 537 Y HA 0.251 4.801 4.550 -0.000 0.000 0.331 537 Y C 1.433 177.319 175.900 -0.024 0.000 1.102 537 Y CA -0.216 57.877 58.100 -0.011 0.000 1.358 537 Y CB 0.464 38.919 38.460 -0.008 0.000 1.213 537 Y HN 0.501 nan 8.280 nan 0.000 0.525 538 D N 1.607 122.079 120.400 0.120 0.000 2.097 538 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 538 D C 2.062 178.372 176.300 0.016 0.000 0.984 538 D CA 1.184 55.214 54.000 0.049 0.000 0.826 538 D CB 0.145 40.969 40.800 0.040 0.000 0.973 538 D HN 0.532 nan 8.370 nan 0.000 0.460 539 L N 0.687 121.915 121.223 0.009 0.000 2.093 539 L HA -0.059 4.280 4.340 -0.000 0.000 0.208 539 L C 2.131 178.915 176.870 -0.143 0.000 1.085 539 L CA 1.143 55.949 54.840 -0.056 0.000 0.755 539 L CB -0.663 41.367 42.059 -0.048 0.000 0.904 539 L HN -0.014 nan 8.230 nan 0.000 0.435 540 L N -1.056 120.098 121.223 -0.116 0.000 2.056 540 L HA -0.145 4.194 4.340 -0.000 0.000 0.207 540 L C 2.252 179.022 176.870 -0.167 0.000 1.078 540 L CA 1.660 56.367 54.840 -0.220 0.000 0.749 540 L CB -0.416 41.612 42.059 -0.051 0.000 0.901 540 L HN 0.256 nan 8.230 nan 0.000 0.433 541 L N -0.688 120.510 121.223 -0.040 0.000 2.131 541 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 541 L C 2.497 179.357 176.870 -0.017 0.000 1.092 541 L CA 1.430 56.268 54.840 -0.003 0.000 0.759 541 L CB -0.690 41.382 42.059 0.021 0.000 0.903 541 L HN 0.435 nan 8.230 nan 0.000 0.435 542 E N 0.485 120.653 120.200 -0.054 0.000 2.017 542 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 542 E C 2.379 178.940 176.600 -0.066 0.000 0.997 542 E CA 1.325 57.701 56.400 -0.040 0.000 0.804 542 E CB 0.062 29.732 29.700 -0.050 0.000 0.757 542 E HN 0.292 nan 8.360 nan 0.000 0.448 543 M N 0.426 119.876 119.600 -0.250 0.000 2.149 543 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 543 M C 2.490 178.785 176.300 -0.009 0.000 1.064 543 M CA 0.897 55.965 55.300 -0.387 0.000 1.102 543 M CB -0.939 30.821 32.600 -1.401 0.000 1.369 543 M HN 0.263 nan 8.290 nan 0.000 0.408 544 L N 1.119 122.346 121.223 0.006 0.000 2.056 544 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 544 L C 1.709 178.751 176.870 0.287 0.000 1.078 544 L CA 1.997 57.005 54.840 0.280 0.000 0.749 544 L CB -0.827 41.378 42.059 0.243 0.000 0.901 544 L HN 0.157 nan 8.230 nan 0.000 0.433 545 D N 0.149 120.663 120.400 0.191 0.000 2.178 545 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 545 D C 2.270 178.679 176.300 0.183 0.000 0.980 545 D CA 1.352 55.457 54.000 0.175 0.000 0.842 545 D CB -0.285 40.587 40.800 0.119 0.000 0.948 545 D HN 0.496 nan 8.370 nan 0.000 0.472 546 A N 1.107 124.051 122.820 0.207 0.000 1.903 546 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 546 A C 1.997 179.644 177.584 0.106 0.000 1.191 546 A CA 1.671 53.814 52.037 0.177 0.000 0.638 546 A CB -0.944 18.196 19.000 0.232 0.000 0.823 546 A HN 0.384 nan 8.150 nan 0.000 0.451 547 H N -0.411 118.758 119.070 0.166 0.000 2.326 547 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 547 H C 0.840 176.198 175.328 0.050 0.000 1.081 547 H CA 1.096 57.216 56.048 0.120 0.000 1.334 547 H CB -0.088 29.766 29.762 0.153 0.000 1.385 547 H HN 0.354 nan 8.280 nan 0.000 0.504 548 R N 0.000 120.595 120.500 0.159 0.000 2.786 548 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 548 R CA 0.000 56.115 56.100 0.025 0.000 0.921 548 R CB 0.000 30.305 30.300 0.009 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535