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 3erd_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 NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAHRLH 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 0.000 174.606 174.600 0.009 0.000 1.055 305 S CA 0.000 58.201 58.200 0.002 0.000 1.107 305 S CB 0.000 63.201 63.200 0.001 0.000 0.593 306 L N 0.568 121.798 121.223 0.012 0.000 2.461 306 L HA 0.886 5.298 4.340 0.119 0.000 0.272 306 L C 1.529 178.416 176.870 0.029 0.000 1.197 306 L CA 0.455 55.311 54.840 0.027 0.000 0.836 306 L CB -0.213 41.859 42.059 0.023 0.000 1.105 306 L HN 1.418 nan 8.230 nan 0.000 0.477 307 A N 1.109 123.960 122.820 0.051 0.000 2.140 307 A HA 0.319 4.711 4.320 0.119 0.000 0.209 307 A C 1.752 179.343 177.584 0.010 0.000 1.181 307 A CA 0.687 52.739 52.037 0.024 0.000 0.824 307 A CB -0.134 18.879 19.000 0.023 0.000 0.879 307 A HN 0.866 nan 8.150 nan 0.000 0.480 308 L N 0.649 121.890 121.223 0.031 0.000 2.551 308 L HA -0.057 4.354 4.340 0.119 0.000 0.228 308 L C 2.500 179.373 176.870 0.006 0.000 1.153 308 L CA 1.344 56.195 54.840 0.018 0.000 0.851 308 L CB -0.396 41.689 42.059 0.042 0.000 0.959 308 L HN 0.570 nan 8.230 nan 0.000 0.451 309 S N -0.529 115.174 115.700 0.005 0.000 2.470 309 S HA 0.091 4.633 4.470 0.119 0.000 0.222 309 S C 0.949 175.541 174.600 -0.014 0.000 1.024 309 S CA -0.375 57.823 58.200 -0.003 0.000 0.931 309 S CB -0.082 63.118 63.200 0.001 0.000 0.791 309 S HN 0.223 nan 8.310 nan 0.000 0.513 310 L N 3.365 124.578 121.223 -0.016 0.000 2.543 310 L HA 0.119 4.530 4.340 0.119 0.000 0.285 310 L C 1.217 178.063 176.870 -0.041 0.000 1.236 310 L CA 0.176 55.000 54.840 -0.026 0.000 0.871 310 L CB 0.398 42.441 42.059 -0.027 0.000 1.121 310 L HN 0.473 nan 8.230 nan 0.000 0.501 311 T N -0.029 114.494 114.554 -0.052 0.000 2.824 311 T HA 0.395 4.817 4.350 0.119 0.000 0.277 311 T C 1.138 175.771 174.700 -0.111 0.000 0.975 311 T CA -0.201 61.849 62.100 -0.085 0.000 0.966 311 T CB 1.495 70.311 68.868 -0.087 0.000 1.054 311 T HN 0.630 nan 8.240 nan 0.000 0.533 312 A N 0.832 123.532 122.820 -0.200 0.000 1.883 312 A HA -0.086 4.306 4.320 0.119 0.000 0.217 312 A C 2.032 179.546 177.584 -0.117 0.000 1.186 312 A CA 1.930 53.835 52.037 -0.220 0.000 0.624 312 A CB -1.254 17.417 19.000 -0.547 0.000 0.822 312 A HN 0.900 nan 8.150 nan 0.000 0.444 313 D N -0.547 119.780 120.400 -0.121 0.000 2.144 313 D HA -0.135 4.576 4.640 0.119 0.000 0.199 313 D C 2.229 178.523 176.300 -0.009 0.000 0.984 313 D CA 1.421 55.417 54.000 -0.006 0.000 0.834 313 D CB -0.403 40.409 40.800 0.020 0.000 0.955 313 D HN 0.635 nan 8.370 nan 0.000 0.465 314 Q N -0.484 119.299 119.800 -0.029 0.000 2.084 314 Q HA -0.143 4.269 4.340 0.119 0.000 0.202 314 Q C 2.123 178.111 176.000 -0.019 0.000 0.978 314 Q CA 1.070 56.862 55.803 -0.020 0.000 0.844 314 Q CB -0.138 28.585 28.738 -0.025 0.000 0.898 314 Q HN 0.229 nan 8.270 nan 0.000 0.426 315 M N 0.249 119.831 119.600 -0.030 0.000 2.065 315 M HA -0.159 4.392 4.480 0.119 0.000 0.259 315 M C 1.946 178.235 176.300 -0.019 0.000 1.069 315 M CA 1.519 56.801 55.300 -0.030 0.000 1.110 315 M CB -0.297 32.280 32.600 -0.038 0.000 1.328 315 M HN -0.005 nan 8.290 nan 0.000 0.405 316 V N -0.494 119.416 119.914 -0.006 0.000 2.287 316 V HA -0.278 3.913 4.120 0.119 0.000 0.248 316 V C 2.505 178.604 176.094 0.008 0.000 1.053 316 V CA 2.137 64.439 62.300 0.004 0.000 1.027 316 V CB -1.204 30.634 31.823 0.025 0.000 0.646 316 V HN 0.622 nan 8.190 nan 0.000 0.447 317 S N -0.534 115.172 115.700 0.011 0.000 2.365 317 S HA -0.258 4.284 4.470 0.119 0.000 0.225 317 S C 2.191 176.799 174.600 0.014 0.000 1.039 317 S CA 1.724 59.933 58.200 0.015 0.000 1.033 317 S CB -0.474 62.733 63.200 0.013 0.000 0.887 317 S HN 0.666 nan 8.310 nan 0.000 0.447 318 A N 1.146 123.967 122.820 0.001 0.000 1.883 318 A HA -0.051 4.341 4.320 0.119 0.000 0.217 318 A C 2.154 179.738 177.584 0.001 0.000 1.186 318 A CA 1.403 53.437 52.037 -0.005 0.000 0.624 318 A CB -0.788 18.198 19.000 -0.023 0.000 0.822 318 A HN 0.513 nan 8.150 nan 0.000 0.444 319 L N -0.694 120.528 121.223 -0.001 0.000 1.994 319 L HA -0.192 4.220 4.340 0.119 0.000 0.208 319 L C 2.657 179.569 176.870 0.070 0.000 1.071 319 L CA 1.240 56.096 54.840 0.026 0.000 0.745 319 L CB -0.659 41.400 42.059 0.001 0.000 0.892 319 L HN 0.384 nan 8.230 nan 0.000 0.431 320 L N -0.283 120.967 121.223 0.046 0.000 2.042 320 L HA -0.279 4.132 4.340 0.119 0.000 0.210 320 L C 2.024 178.940 176.870 0.076 0.000 1.076 320 L CA 1.596 56.471 54.840 0.059 0.000 0.749 320 L CB -0.643 41.443 42.059 0.046 0.000 0.893 320 L HN 0.295 nan 8.230 nan 0.000 0.432 321 D N -0.273 120.164 120.400 0.062 0.000 2.264 321 D HA -0.110 4.602 4.640 0.119 0.000 0.208 321 D C 1.942 178.295 176.300 0.088 0.000 0.966 321 D CA 1.076 55.115 54.000 0.064 0.000 0.864 321 D CB 0.085 40.911 40.800 0.044 0.000 0.933 321 D HN 0.317 nan 8.370 nan 0.000 0.499 322 A N 0.138 123.026 122.820 0.113 0.000 2.218 322 A HA 0.005 4.396 4.320 0.119 0.000 0.209 322 A C 0.834 178.617 177.584 0.331 0.000 1.168 322 A CA 0.044 52.187 52.037 0.176 0.000 0.804 322 A CB 0.097 19.151 19.000 0.089 0.000 0.834 322 A HN -0.046 nan 8.150 nan 0.000 0.482 323 E N 1.531 121.872 120.200 0.234 0.000 2.568 323 E HA 0.089 4.510 4.350 0.119 0.000 0.262 323 E C -2.246 174.424 176.600 0.117 0.000 0.961 323 E CA -0.903 55.591 56.400 0.157 0.000 0.945 323 E CB 0.291 30.054 29.700 0.105 0.000 0.924 323 E HN 0.303 nan 8.360 nan 0.000 0.467 324 P HA 0.296 nan 4.420 nan 0.000 0.278 324 P C -2.384 174.890 177.300 -0.044 0.000 1.258 324 P CA -1.281 61.827 63.100 0.014 0.000 0.811 324 P CB -0.176 31.495 31.700 -0.048 0.000 1.063 325 P HA 0.345 nan 4.420 nan 0.000 0.278 325 P C -0.446 176.767 177.300 -0.145 0.000 1.258 325 P CA -0.336 62.696 63.100 -0.113 0.000 0.811 325 P CB 0.764 32.388 31.700 -0.128 0.000 1.063 326 I N 1.397 121.916 120.570 -0.086 0.000 2.337 326 I HA 0.157 4.398 4.170 0.119 0.000 0.291 326 I C 0.665 176.709 176.117 -0.121 0.000 1.046 326 I CA -0.469 60.767 61.300 -0.107 0.000 1.324 326 I CB 0.145 38.082 38.000 -0.104 0.000 1.409 326 I HN 0.089 nan 8.210 nan 0.000 0.494 327 L N 6.515 127.661 121.223 -0.129 0.000 2.421 327 L HA 0.331 4.743 4.340 0.119 0.000 0.263 327 L C -0.546 176.260 176.870 -0.107 0.000 1.122 327 L CA -0.572 54.231 54.840 -0.061 0.000 0.804 327 L CB 0.528 42.562 42.059 -0.043 0.000 1.150 327 L HN 0.386 nan 8.230 nan 0.000 0.457 328 Y N 0.087 120.389 120.300 0.004 0.000 2.376 328 Y HA 0.235 4.858 4.550 0.121 0.000 0.325 328 Y C 0.709 176.619 175.900 0.016 0.000 1.199 328 Y CA 0.247 58.361 58.100 0.024 0.000 1.206 328 Y CB 1.993 40.484 38.460 0.052 0.000 1.229 328 Y HN 0.552 nan 8.280 nan 0.000 0.480 329 S N 1.404 117.194 115.700 0.151 0.000 2.707 329 S HA 0.509 5.050 4.470 0.119 0.000 0.276 329 S C -0.294 174.357 174.600 0.084 0.000 1.179 329 S CA -0.340 57.905 58.200 0.075 0.000 0.992 329 S CB 0.481 63.705 63.200 0.041 0.000 1.030 329 S HN 0.765 nan 8.310 nan 0.000 0.554 330 E N 0.871 121.065 120.200 -0.011 0.000 2.480 330 E HA 0.234 4.656 4.350 0.119 0.000 0.258 330 E C -0.238 176.313 176.600 -0.083 0.000 0.984 330 E CA 0.055 56.365 56.400 -0.150 0.000 0.930 330 E CB -0.899 28.713 29.700 -0.147 0.000 0.936 330 E HN 0.597 nan 8.360 nan 0.000 0.466 331 Y N -1.503 118.846 120.300 0.082 0.000 2.426 331 Y HA 0.392 5.014 4.550 0.121 0.000 0.344 331 Y C 1.274 177.210 175.900 0.060 0.000 1.256 331 Y CA -0.685 57.459 58.100 0.073 0.000 1.451 331 Y CB -0.371 38.109 38.460 0.033 0.000 1.342 331 Y HN 0.928 nan 8.280 nan 0.000 0.600 332 D N 0.206 120.774 120.400 0.279 0.000 2.755 332 D HA -0.125 4.587 4.640 0.119 0.000 0.227 332 D C -2.278 174.087 176.300 0.109 0.000 1.211 332 D CA 0.331 54.436 54.000 0.174 0.000 0.663 332 D CB -2.011 38.899 40.800 0.184 0.000 0.983 332 D HN 0.676 nan 8.370 nan 0.000 0.407 333 P HA 0.421 nan 4.420 nan 0.000 0.272 333 P C 0.115 177.398 177.300 -0.027 0.000 1.230 333 P CA -0.220 62.917 63.100 0.062 0.000 0.788 333 P CB 0.880 32.684 31.700 0.173 0.000 0.949 334 T N 1.249 115.775 114.554 -0.048 0.000 2.779 334 T HA 0.471 4.892 4.350 0.119 0.000 0.296 334 T C 0.685 175.217 174.700 -0.281 0.000 0.938 334 T CA 0.023 62.056 62.100 -0.112 0.000 1.119 334 T CB -0.203 68.631 68.868 -0.057 0.000 0.891 334 T HN 0.629 nan 8.240 nan 0.000 0.526 335 R N 3.594 123.906 120.500 -0.313 0.000 2.664 335 R HA 0.782 5.193 4.340 0.119 0.000 0.286 335 R C -2.308 173.848 176.300 -0.239 0.000 0.967 335 R CA -1.792 54.036 56.100 -0.454 0.000 0.933 335 R CB -0.789 29.248 30.300 -0.439 0.000 1.146 335 R HN 0.669 nan 8.270 nan 0.000 0.468 336 P HA 0.446 nan 4.420 nan 0.000 0.276 336 P C -0.859 176.279 177.300 -0.270 0.000 1.261 336 P CA -0.565 62.372 63.100 -0.272 0.000 0.800 336 P CB 0.278 31.924 31.700 -0.091 0.000 1.066 337 F N -0.147 119.800 119.950 -0.005 0.000 2.406 337 F HA 0.311 4.916 4.527 0.131 0.000 0.327 337 F C 1.650 177.440 175.800 -0.017 0.000 1.153 337 F CA -0.033 57.960 58.000 -0.012 0.000 1.218 337 F CB 0.350 39.340 39.000 -0.018 0.000 1.215 337 F HN 0.310 nan 8.300 nan 0.000 0.570 338 S N -0.076 115.738 115.700 0.190 0.000 2.704 338 S HA 0.325 4.867 4.470 0.119 0.000 0.305 338 S C 0.774 175.419 174.600 0.074 0.000 1.107 338 S CA -0.593 57.662 58.200 0.093 0.000 0.993 338 S CB 1.613 64.846 63.200 0.056 0.000 1.110 338 S HN 0.760 nan 8.310 nan 0.000 0.534 339 E N 1.000 121.221 120.200 0.036 0.000 2.023 339 E HA -0.145 4.276 4.350 0.119 0.000 0.196 339 E C 2.131 178.740 176.600 0.014 0.000 1.003 339 E CA 1.576 57.984 56.400 0.015 0.000 0.809 339 E CB -0.683 29.021 29.700 0.006 0.000 0.755 339 E HN 0.832 nan 8.360 nan 0.000 0.449 340 A N 0.226 123.055 122.820 0.016 0.000 2.076 340 A HA -0.178 4.213 4.320 0.119 0.000 0.220 340 A C 2.235 179.835 177.584 0.026 0.000 1.160 340 A CA 1.792 53.836 52.037 0.012 0.000 0.653 340 A CB -0.677 18.326 19.000 0.004 0.000 0.801 340 A HN 0.337 nan 8.150 nan 0.000 0.455 341 S N -1.132 114.597 115.700 0.049 0.000 2.345 341 S HA -0.116 4.425 4.470 0.119 0.000 0.219 341 S C 2.084 176.722 174.600 0.064 0.000 1.031 341 S CA 1.501 59.753 58.200 0.087 0.000 0.984 341 S CB -0.349 62.941 63.200 0.150 0.000 0.874 341 S HN 0.582 nan 8.310 nan 0.000 0.451 342 M N 0.362 119.968 119.600 0.009 0.000 2.132 342 M HA -0.046 4.506 4.480 0.119 0.000 0.263 342 M C 1.996 178.221 176.300 -0.126 0.000 1.065 342 M CA 1.292 56.491 55.300 -0.168 0.000 1.122 342 M CB -0.163 32.290 32.600 -0.245 0.000 1.365 342 M HN 0.343 nan 8.290 nan 0.000 0.411 343 M N -0.361 119.210 119.600 -0.048 0.000 2.149 343 M HA -0.115 4.437 4.480 0.119 0.000 0.261 343 M C 2.228 178.543 176.300 0.025 0.000 1.064 343 M CA 1.820 57.115 55.300 -0.008 0.000 1.102 343 M CB -1.903 30.709 32.600 0.019 0.000 1.369 343 M HN 0.423 nan 8.290 nan 0.000 0.408 344 G N -0.059 108.764 108.800 0.039 0.000 2.402 344 G HA2 -0.124 3.907 3.960 0.119 0.000 0.216 344 G HA3 -0.124 3.907 3.960 0.119 0.000 0.216 344 G C 1.693 176.640 174.900 0.080 0.000 1.162 344 G CA 0.333 45.494 45.100 0.102 0.000 0.777 344 G HN 0.383 nan 8.290 nan 0.000 0.539 345 L N -0.069 121.151 121.223 -0.005 0.000 1.994 345 L HA -0.031 4.381 4.340 0.119 0.000 0.208 345 L C 2.967 179.766 176.870 -0.118 0.000 1.071 345 L CA 0.739 55.543 54.840 -0.060 0.000 0.745 345 L CB -0.548 41.447 42.059 -0.107 0.000 0.892 345 L HN 0.181 nan 8.230 nan 0.000 0.431 346 L N -0.349 120.770 121.223 -0.173 0.000 2.017 346 L HA -0.209 4.202 4.340 0.119 0.000 0.208 346 L C 2.865 179.686 176.870 -0.082 0.000 1.073 346 L CA 2.070 56.787 54.840 -0.204 0.000 0.745 346 L CB -1.061 40.850 42.059 -0.248 0.000 0.894 346 L HN 0.484 nan 8.230 nan 0.000 0.432 347 T N -3.483 111.063 114.554 -0.013 0.000 2.904 347 T HA -0.173 4.248 4.350 0.119 0.000 0.267 347 T C 1.750 176.316 174.700 -0.223 0.000 1.059 347 T CA 1.196 63.307 62.100 0.020 0.000 1.137 347 T CB -0.480 68.506 68.868 0.197 0.000 0.879 347 T HN 0.299 nan 8.240 nan 0.000 0.467 348 N N 1.229 119.754 118.700 -0.293 0.000 2.084 348 N HA -0.097 4.714 4.740 0.119 0.000 0.190 348 N C 1.999 177.291 175.510 -0.363 0.000 1.030 348 N CA 1.490 54.161 53.050 -0.631 0.000 0.849 348 N CB -0.360 37.985 38.487 -0.237 0.000 1.012 348 N HN 0.397 nan 8.380 nan 0.000 0.423 349 L N 1.398 122.513 121.223 -0.181 0.000 2.046 349 L HA -0.015 4.397 4.340 0.119 0.000 0.208 349 L C 2.417 179.244 176.870 -0.072 0.000 1.077 349 L CA 2.002 56.784 54.840 -0.096 0.000 0.747 349 L CB -0.948 41.081 42.059 -0.051 0.000 0.896 349 L HN 0.199 nan 8.230 nan 0.000 0.432 350 A N -0.671 122.113 122.820 -0.060 0.000 1.877 350 A HA -0.296 4.095 4.320 0.119 0.000 0.216 350 A C 2.107 179.655 177.584 -0.059 0.000 1.186 350 A CA 1.953 53.993 52.037 0.005 0.000 0.620 350 A CB -1.160 17.890 19.000 0.084 0.000 0.822 350 A HN 0.579 nan 8.150 nan 0.000 0.443 351 D N -0.933 119.362 120.400 -0.175 0.000 2.149 351 D HA -0.157 4.555 4.640 0.119 0.000 0.198 351 D C 2.177 178.399 176.300 -0.129 0.000 0.990 351 D CA 1.440 55.317 54.000 -0.204 0.000 0.839 351 D CB -0.093 40.476 40.800 -0.385 0.000 0.948 351 D HN 0.437 nan 8.370 nan 0.000 0.460 352 R N -0.177 120.256 120.500 -0.112 0.000 2.115 352 R HA 0.009 4.420 4.340 0.119 0.000 0.226 352 R C 2.268 178.626 176.300 0.096 0.000 1.100 352 R CA 0.929 57.023 56.100 -0.009 0.000 0.980 352 R CB -0.032 30.271 30.300 0.004 0.000 0.875 352 R HN 0.339 nan 8.270 nan 0.000 0.445 353 E N 0.681 120.918 120.200 0.062 0.000 2.106 353 E HA -0.170 4.252 4.350 0.119 0.000 0.192 353 E C 1.981 178.643 176.600 0.103 0.000 0.984 353 E CA 0.862 57.319 56.400 0.096 0.000 0.806 353 E CB -0.041 29.687 29.700 0.047 0.000 0.750 353 E HN 0.260 nan 8.360 nan 0.000 0.458 354 L N 0.546 121.794 121.223 0.042 0.000 2.079 354 L HA -0.220 4.191 4.340 0.119 0.000 0.210 354 L C 2.421 179.305 176.870 0.023 0.000 1.081 354 L CA 0.799 55.648 54.840 0.015 0.000 0.752 354 L CB -0.365 41.638 42.059 -0.093 0.000 0.896 354 L HN 0.059 nan 8.230 nan 0.000 0.433 355 V N -1.050 118.865 119.914 0.003 0.000 2.343 355 V HA -0.317 3.875 4.120 0.119 0.000 0.247 355 V C 2.435 178.497 176.094 -0.053 0.000 1.051 355 V CA 1.717 63.987 62.300 -0.050 0.000 1.036 355 V CB -0.796 30.958 31.823 -0.115 0.000 0.654 355 V HN 0.487 nan 8.190 nan 0.000 0.451 356 H N -1.167 117.923 119.070 0.035 0.000 2.428 356 H HA -0.044 4.583 4.556 0.118 0.000 0.296 356 H C 2.247 177.636 175.328 0.102 0.000 1.062 356 H CA 1.808 57.891 56.048 0.059 0.000 1.350 356 H CB -0.008 29.776 29.762 0.036 0.000 1.403 356 H HN 0.372 nan 8.280 nan 0.000 0.533 357 M N 0.605 120.321 119.600 0.194 0.000 2.086 357 M HA -0.149 4.402 4.480 0.119 0.000 0.261 357 M C 2.101 178.569 176.300 0.281 0.000 1.067 357 M CA 1.443 56.866 55.300 0.205 0.000 1.116 357 M CB -0.126 32.548 32.600 0.123 0.000 1.348 357 M HN 0.100 nan 8.290 nan 0.000 0.407 358 I N 0.880 121.544 120.570 0.156 0.000 2.163 358 I HA -0.371 3.870 4.170 0.119 0.000 0.243 358 I C 1.992 178.168 176.117 0.099 0.000 1.085 358 I CA 1.352 62.718 61.300 0.110 0.000 1.347 358 I CB -0.627 37.413 38.000 0.067 0.000 1.044 358 I HN 0.405 nan 8.210 nan 0.000 0.408 359 N N -0.527 118.237 118.700 0.107 0.000 2.396 359 N HA -0.197 4.614 4.740 0.119 0.000 0.180 359 N C 1.540 177.126 175.510 0.126 0.000 1.028 359 N CA 1.068 54.172 53.050 0.091 0.000 0.893 359 N CB -0.152 38.373 38.487 0.063 0.000 0.967 359 N HN 0.547 nan 8.380 nan 0.000 0.440 360 W N 2.131 123.416 121.300 -0.023 0.000 2.443 360 W HA 0.107 4.840 4.660 0.122 0.000 0.296 360 W C 2.240 178.683 176.519 -0.126 0.000 1.202 360 W CA 1.319 58.636 57.345 -0.046 0.000 1.312 360 W CB -0.318 29.121 29.460 -0.036 0.000 1.120 360 W HN -0.026 nan 8.180 nan 0.000 0.536 361 A N 1.330 123.939 122.820 -0.350 0.000 1.948 361 A HA -0.257 4.135 4.320 0.119 0.000 0.220 361 A C 1.915 179.069 177.584 -0.717 0.000 1.177 361 A CA 2.155 53.593 52.037 -0.998 0.000 0.636 361 A CB -0.798 17.665 19.000 -0.895 0.000 0.815 361 A HN 0.438 nan 8.150 nan 0.000 0.449 362 K N -0.714 119.551 120.400 -0.226 0.000 2.280 362 K HA -0.081 4.310 4.320 0.119 0.000 0.202 362 K C 1.751 178.306 176.600 -0.074 0.000 1.047 362 K CA 1.067 57.365 56.287 0.018 0.000 0.942 362 K CB -0.100 32.429 32.500 0.049 0.000 0.739 362 K HN 0.414 nan 8.250 nan 0.000 0.457 363 R N 0.576 120.937 120.500 -0.232 0.000 2.300 363 R HA 0.092 4.503 4.340 0.119 0.000 0.199 363 R C -0.001 176.121 176.300 -0.297 0.000 0.920 363 R CA 0.068 56.042 56.100 -0.210 0.000 1.046 363 R CB 0.375 30.575 30.300 -0.167 0.000 0.984 363 R HN -0.070 nan 8.270 nan 0.000 0.493 364 V N 4.375 124.011 119.914 -0.464 0.000 2.439 364 V HA 0.109 4.301 4.120 0.119 0.000 0.271 364 V C -2.087 173.909 176.094 -0.163 0.000 1.040 364 V CA -1.771 60.271 62.300 -0.429 0.000 1.002 364 V CB 0.769 32.199 31.823 -0.655 0.000 1.000 364 V HN -0.029 nan 8.190 nan 0.000 0.477 365 P HA 0.039 nan 4.420 nan 0.000 0.259 365 P C 1.096 178.388 177.300 -0.012 0.000 1.163 365 P CA 1.797 64.868 63.100 -0.048 0.000 0.760 365 P CB 0.240 31.907 31.700 -0.055 0.000 0.762 366 G N 2.765 111.596 108.800 0.051 0.000 2.284 366 G HA2 -0.395 3.636 3.960 0.119 0.000 0.247 366 G HA3 -0.395 3.636 3.960 0.119 0.000 0.247 366 G C 0.905 175.902 174.900 0.162 0.000 1.012 366 G CA 0.244 45.423 45.100 0.132 0.000 0.618 366 G HN 0.487 nan 8.290 nan 0.000 0.521 367 F N 2.194 122.115 119.950 -0.049 0.000 2.134 367 F HA -0.036 4.563 4.527 0.119 0.000 0.299 367 F C 2.793 178.579 175.800 -0.023 0.000 1.097 367 F CA 2.889 60.852 58.000 -0.061 0.000 1.264 367 F CB -0.234 38.675 39.000 -0.152 0.000 1.001 367 F HN 0.472 nan 8.300 nan 0.000 0.479 368 V N -2.537 117.408 119.914 0.051 0.000 2.759 368 V HA -0.178 4.013 4.120 0.119 0.000 0.256 368 V C 1.774 177.823 176.094 -0.075 0.000 1.080 368 V CA 1.938 64.224 62.300 -0.023 0.000 1.101 368 V CB -0.887 30.952 31.823 0.026 0.000 0.698 368 V HN 0.171 nan 8.190 nan 0.000 0.477 369 D N 1.055 121.427 120.400 -0.046 0.000 2.144 369 D HA 0.059 4.770 4.640 0.119 0.000 0.200 369 D C 1.153 177.374 176.300 -0.131 0.000 0.978 369 D CA 0.738 54.683 54.000 -0.092 0.000 0.833 369 D CB -0.305 40.421 40.800 -0.123 0.000 0.961 369 D HN 0.448 nan 8.370 nan 0.000 0.470 370 L N 1.293 122.431 121.223 -0.142 0.000 2.482 370 L HA 0.060 4.472 4.340 0.119 0.000 0.273 370 L C 1.253 178.028 176.870 -0.160 0.000 1.228 370 L CA -0.203 54.542 54.840 -0.159 0.000 0.827 370 L CB 0.031 41.940 42.059 -0.250 0.000 1.099 370 L HN 0.058 nan 8.230 nan 0.000 0.494 371 T N -1.137 113.359 114.554 -0.097 0.000 2.860 371 T HA 0.094 4.516 4.350 0.119 0.000 0.299 371 T C 0.957 175.622 174.700 -0.058 0.000 1.045 371 T CA -0.722 61.345 62.100 -0.055 0.000 1.071 371 T CB 1.036 69.902 68.868 -0.003 0.000 0.985 371 T HN 0.471 nan 8.240 nan 0.000 0.537 372 L N 0.895 122.106 121.223 -0.021 0.000 2.012 372 L HA -0.147 4.265 4.340 0.119 0.000 0.210 372 L C 2.603 179.491 176.870 0.030 0.000 1.073 372 L CA 2.093 56.930 54.840 -0.005 0.000 0.748 372 L CB -1.313 40.758 42.059 0.021 0.000 0.891 372 L HN 0.987 nan 8.230 nan 0.000 0.431 373 H N -0.941 118.118 119.070 -0.017 0.000 2.387 373 H HA -0.168 4.460 4.556 0.121 0.000 0.299 373 H C 1.504 176.848 175.328 0.028 0.000 1.099 373 H CA 1.975 58.028 56.048 0.008 0.000 1.315 373 H CB 0.130 29.889 29.762 -0.005 0.000 1.380 373 H HN 0.422 nan 8.280 nan 0.000 0.513 374 D N 0.321 120.753 120.400 0.054 0.000 2.149 374 D HA -0.089 4.623 4.640 0.119 0.000 0.201 374 D C 2.381 178.647 176.300 -0.057 0.000 0.972 374 D CA 0.601 54.612 54.000 0.018 0.000 0.835 374 D CB -0.111 40.699 40.800 0.016 0.000 0.966 374 D HN 0.530 nan 8.370 nan 0.000 0.476 375 Q N 0.118 119.824 119.800 -0.157 0.000 2.079 375 Q HA -0.080 4.332 4.340 0.119 0.000 0.200 375 Q C 2.344 178.402 176.000 0.097 0.000 0.974 375 Q CA 0.757 56.435 55.803 -0.209 0.000 0.840 375 Q CB 0.127 28.694 28.738 -0.285 0.000 0.898 375 Q HN 0.104 nan 8.270 nan 0.000 0.430 376 V N 0.301 120.236 119.914 0.034 0.000 2.287 376 V HA -0.309 3.882 4.120 0.119 0.000 0.248 376 V C 2.174 178.301 176.094 0.056 0.000 1.053 376 V CA 2.361 64.689 62.300 0.047 0.000 1.027 376 V CB -0.681 31.134 31.823 -0.013 0.000 0.646 376 V HN 0.465 nan 8.190 nan 0.000 0.447 377 H N -0.039 118.966 119.070 -0.110 0.000 2.321 377 H HA -0.128 4.500 4.556 0.120 0.000 0.300 377 H C 2.040 177.384 175.328 0.027 0.000 1.087 377 H CA 2.010 58.005 56.048 -0.087 0.000 1.319 377 H CB -0.337 29.323 29.762 -0.171 0.000 1.379 377 H HN 0.320 nan 8.280 nan 0.000 0.501 378 L N -0.359 120.809 121.223 -0.093 0.000 2.012 378 L HA -0.197 4.215 4.340 0.119 0.000 0.210 378 L C 2.652 179.544 176.870 0.037 0.000 1.073 378 L CA 1.381 56.183 54.840 -0.064 0.000 0.748 378 L CB -0.489 41.682 42.059 0.187 0.000 0.891 378 L HN 0.315 nan 8.230 nan 0.000 0.431 379 L N -0.649 120.669 121.223 0.159 0.000 2.093 379 L HA -0.197 4.214 4.340 0.119 0.000 0.208 379 L C 2.533 179.560 176.870 0.262 0.000 1.085 379 L CA 1.197 56.155 54.840 0.197 0.000 0.755 379 L CB -0.383 41.799 42.059 0.205 0.000 0.904 379 L HN 0.268 nan 8.230 nan 0.000 0.435 380 E N -1.129 119.193 120.200 0.204 0.000 2.153 380 E HA -0.268 4.153 4.350 0.119 0.000 0.194 380 E C 2.259 179.105 176.600 0.410 0.000 0.988 380 E CA 1.445 58.040 56.400 0.325 0.000 0.811 380 E CB -0.182 29.625 29.700 0.177 0.000 0.746 380 E HN 0.552 nan 8.360 nan 0.000 0.466 381 C N -0.097 119.263 119.300 0.100 0.000 2.485 381 C HA 0.208 4.740 4.460 0.119 0.000 0.278 381 C C 2.451 177.512 174.990 0.119 0.000 1.356 381 C CA 0.907 59.937 59.018 0.020 0.000 1.747 381 C CB -0.468 27.119 27.740 -0.255 0.000 2.001 381 C HN 0.411 nan 8.230 nan 0.000 0.501 382 A N 0.442 123.319 122.820 0.095 0.000 2.303 382 A HA 0.180 4.572 4.320 0.119 0.000 0.217 382 A C 1.888 179.504 177.584 0.053 0.000 1.205 382 A CA 0.379 52.441 52.037 0.042 0.000 0.875 382 A CB -0.818 18.208 19.000 0.042 0.000 0.910 382 A HN 0.898 nan 8.150 nan 0.000 0.501 383 W N -0.321 121.014 121.300 0.059 0.000 2.304 383 W HA -0.257 4.482 4.660 0.132 0.000 0.315 383 W C 1.134 177.655 176.519 0.004 0.000 1.233 383 W CA 1.467 58.832 57.345 0.033 0.000 1.261 383 W CB -1.089 28.398 29.460 0.046 0.000 1.150 383 W HN 0.293 nan 8.180 nan 0.000 0.494 384 L N 1.863 122.572 121.223 -0.856 0.000 2.156 384 L HA -0.064 4.348 4.340 0.119 0.000 0.208 384 L C 2.587 179.266 176.870 -0.317 0.000 1.095 384 L CA 1.906 56.285 54.840 -0.768 0.000 0.770 384 L CB -0.976 40.364 42.059 -1.198 0.000 0.914 384 L HN 0.018 nan 8.230 nan 0.000 0.439 385 E N -0.505 119.545 120.200 -0.251 0.000 2.077 385 E HA -0.219 4.202 4.350 0.119 0.000 0.193 385 E C 2.241 178.804 176.600 -0.063 0.000 0.989 385 E CA 1.611 57.937 56.400 -0.122 0.000 0.800 385 E CB -0.143 29.508 29.700 -0.082 0.000 0.746 385 E HN 0.538 nan 8.360 nan 0.000 0.452 386 I N 0.918 121.460 120.570 -0.046 0.000 2.353 386 I HA -0.245 3.996 4.170 0.119 0.000 0.248 386 I C 2.288 178.377 176.117 -0.047 0.000 1.119 386 I CA 0.717 61.981 61.300 -0.059 0.000 1.417 386 I CB -0.076 37.885 38.000 -0.065 0.000 1.078 386 I HN 0.116 nan 8.210 nan 0.000 0.421 387 L N -0.301 120.922 121.223 0.000 0.000 2.056 387 L HA -0.207 4.204 4.340 0.119 0.000 0.207 387 L C 2.603 179.473 176.870 0.001 0.000 1.078 387 L CA 1.473 56.330 54.840 0.028 0.000 0.749 387 L CB -0.357 41.766 42.059 0.107 0.000 0.901 387 L HN 0.285 nan 8.230 nan 0.000 0.433 388 M N -0.789 118.794 119.600 -0.028 0.000 2.132 388 M HA -0.224 4.328 4.480 0.119 0.000 0.263 388 M C 2.340 178.633 176.300 -0.012 0.000 1.065 388 M CA 1.714 56.984 55.300 -0.050 0.000 1.122 388 M CB -0.207 32.348 32.600 -0.075 0.000 1.365 388 M HN 0.216 nan 8.290 nan 0.000 0.411 389 I N 0.107 120.711 120.570 0.057 0.000 2.394 389 I HA -0.155 4.086 4.170 0.119 0.000 0.251 389 I C 2.194 178.532 176.117 0.369 0.000 1.136 389 I CA 1.312 62.739 61.300 0.212 0.000 1.425 389 I CB -0.279 37.867 38.000 0.243 0.000 1.079 389 I HN 0.271 nan 8.210 nan 0.000 0.425 390 G N 0.962 109.917 108.800 0.258 0.000 2.402 390 G HA2 -0.280 3.752 3.960 0.119 0.000 0.216 390 G HA3 -0.280 3.752 3.960 0.119 0.000 0.216 390 G C 1.543 176.514 174.900 0.119 0.000 1.162 390 G CA 0.866 46.135 45.100 0.281 0.000 0.777 390 G HN 0.401 nan 8.290 nan 0.000 0.539 391 L N 0.965 122.183 121.223 -0.007 0.000 1.994 391 L HA -0.010 4.402 4.340 0.119 0.000 0.208 391 L C 2.835 179.588 176.870 -0.195 0.000 1.071 391 L CA 1.632 56.367 54.840 -0.174 0.000 0.745 391 L CB -0.809 41.078 42.059 -0.287 0.000 0.892 391 L HN 0.062 nan 8.230 nan 0.000 0.431 392 V N -0.292 119.543 119.914 -0.131 0.000 2.392 392 V HA -0.326 3.865 4.120 0.119 0.000 0.249 392 V C 2.253 178.349 176.094 0.003 0.000 1.059 392 V CA 2.243 64.449 62.300 -0.157 0.000 1.051 392 V CB -1.015 30.645 31.823 -0.273 0.000 0.658 392 V HN 0.803 nan 8.190 nan 0.000 0.455 393 W N 1.393 122.655 121.300 -0.064 0.000 2.358 393 W HA -0.174 4.555 4.660 0.114 0.000 0.303 393 W C 2.456 178.829 176.519 -0.243 0.000 1.208 393 W CA 1.526 58.754 57.345 -0.195 0.000 1.274 393 W CB -0.205 28.756 29.460 -0.833 0.000 1.138 393 W HN 0.201 nan 8.180 nan 0.000 0.515 394 R N 0.220 120.513 120.500 -0.346 0.000 2.148 394 R HA -0.065 4.347 4.340 0.119 0.000 0.223 394 R C 2.125 178.233 176.300 -0.320 0.000 1.088 394 R CA 1.590 57.443 56.100 -0.411 0.000 0.985 394 R CB -0.566 29.583 30.300 -0.251 0.000 0.880 394 R HN 0.029 nan 8.270 nan 0.000 0.451 395 S N 0.711 116.250 115.700 -0.269 0.000 2.593 395 S HA 0.075 4.617 4.470 0.119 0.000 0.217 395 S C 1.673 176.203 174.600 -0.117 0.000 0.966 395 S CA 0.149 58.236 58.200 -0.189 0.000 0.914 395 S CB 0.080 63.120 63.200 -0.266 0.000 0.776 395 S HN 0.214 nan 8.310 nan 0.000 0.523 396 M N 1.933 121.415 119.600 -0.197 0.000 2.110 396 M HA -0.215 4.337 4.480 0.119 0.000 0.257 396 M C 2.175 178.369 176.300 -0.176 0.000 1.071 396 M CA 1.815 57.008 55.300 -0.178 0.000 1.096 396 M CB -0.476 31.941 32.600 -0.304 0.000 1.300 396 M HN 0.449 nan 8.290 nan 0.000 0.411 397 E N -0.642 119.409 120.200 -0.249 0.000 2.416 397 E HA -0.101 4.320 4.350 0.119 0.000 0.189 397 E C -0.664 175.627 176.600 -0.515 0.000 1.091 397 E CA 0.357 56.549 56.400 -0.347 0.000 0.889 397 E CB -0.381 29.070 29.700 -0.414 0.000 1.015 397 E HN 0.599 nan 8.360 nan 0.000 0.479 398 H N 0.866 119.845 119.070 -0.152 0.000 2.380 398 H HA 0.306 4.934 4.556 0.120 0.000 0.231 398 H C -2.568 172.695 175.328 -0.108 0.000 1.415 398 H CA -2.084 53.890 56.048 -0.122 0.000 1.433 398 H CB 0.844 30.524 29.762 -0.135 0.000 1.544 398 H HN 0.188 nan 8.280 nan 0.000 0.503 399 P HA 0.022 nan 4.420 nan 0.000 0.262 399 P C 1.244 178.536 177.300 -0.012 0.000 1.182 399 P CA 1.376 64.457 63.100 -0.032 0.000 0.761 399 P CB 0.822 32.497 31.700 -0.041 0.000 0.795 400 G N 2.255 111.042 108.800 -0.022 0.000 2.241 400 G HA2 -0.240 3.791 3.960 0.119 0.000 0.244 400 G HA3 -0.240 3.791 3.960 0.119 0.000 0.244 400 G C -0.133 174.762 174.900 -0.009 0.000 0.998 400 G CA 0.182 45.277 45.100 -0.008 0.000 0.621 400 G HN 0.589 nan 8.290 nan 0.000 0.519 401 K N -0.346 120.038 120.400 -0.027 0.000 2.400 401 K HA 0.825 5.216 4.320 0.119 0.000 0.246 401 K C -0.605 175.893 176.600 -0.171 0.000 0.995 401 K CA -0.986 55.266 56.287 -0.059 0.000 0.840 401 K CB 2.140 34.622 32.500 -0.031 0.000 1.293 401 K HN 0.090 nan 8.250 nan 0.000 0.445 402 L N 2.282 123.345 121.223 -0.267 0.000 2.287 402 L HA 0.387 4.799 4.340 0.119 0.000 0.287 402 L C -0.599 175.972 176.870 -0.498 0.000 1.022 402 L CA -0.751 53.775 54.840 -0.523 0.000 0.814 402 L CB 1.193 42.706 42.059 -0.911 0.000 1.217 402 L HN 0.450 nan 8.230 nan 0.000 0.420 403 L N 3.479 124.409 121.223 -0.489 0.000 2.387 403 L HA 0.185 4.596 4.340 0.119 0.000 0.267 403 L C 0.608 177.260 176.870 -0.363 0.000 1.197 403 L CA -0.058 54.542 54.840 -0.401 0.000 1.070 403 L CB -0.039 41.751 42.059 -0.449 0.000 1.349 403 L HN 0.549 nan 8.230 nan 0.000 0.422 404 F N 2.558 122.374 119.950 -0.223 0.000 2.171 404 F HA 0.009 4.595 4.527 0.098 0.000 0.300 404 F C 1.439 177.128 175.800 -0.186 0.000 1.090 404 F CA 1.056 58.944 58.000 -0.188 0.000 1.293 404 F CB -0.096 38.805 39.000 -0.165 0.000 1.013 404 F HN 0.506 nan 8.300 nan 0.000 0.486 405 A N -1.817 120.985 122.820 -0.031 0.000 2.612 405 A HA 0.512 4.903 4.320 0.119 0.000 0.293 405 A C -2.112 175.321 177.584 -0.250 0.000 1.075 405 A CA -1.100 50.826 52.037 -0.185 0.000 0.680 405 A CB 0.413 19.321 19.000 -0.152 0.000 1.279 405 A HN -0.164 nan 8.150 nan 0.000 0.411 406 P HA -0.141 nan 4.420 nan 0.000 0.217 406 P C 0.670 177.913 177.300 -0.096 0.000 1.148 406 P CA 1.851 64.776 63.100 -0.293 0.000 0.828 406 P CB 0.061 31.526 31.700 -0.392 0.000 0.783 407 N N -1.189 117.489 118.700 -0.036 0.000 2.251 407 N HA 0.096 4.907 4.740 0.119 0.000 0.217 407 N C -0.211 175.359 175.510 0.100 0.000 1.124 407 N CA -0.028 53.100 53.050 0.130 0.000 0.843 407 N CB -0.159 38.515 38.487 0.311 0.000 1.024 407 N HN 0.070 nan 8.380 nan 0.000 0.501 408 L N 0.775 122.021 121.223 0.039 0.000 2.470 408 L HA 0.461 4.873 4.340 0.119 0.000 0.256 408 L C -1.680 175.234 176.870 0.072 0.000 1.357 408 L CA -0.641 54.244 54.840 0.075 0.000 0.902 408 L CB 1.013 43.107 42.059 0.058 0.000 1.121 408 L HN 0.034 nan 8.230 nan 0.000 0.507 409 L N 3.726 124.975 121.223 0.045 0.000 2.276 409 L HA 0.635 5.046 4.340 0.119 0.000 0.286 409 L C -1.073 175.841 176.870 0.073 0.000 1.024 409 L CA 0.043 54.875 54.840 -0.012 0.000 0.826 409 L CB 0.962 42.967 42.059 -0.089 0.000 1.211 409 L HN 0.383 nan 8.230 nan 0.000 0.422 410 L N 3.459 124.749 121.223 0.112 0.000 2.333 410 L HA 0.656 5.067 4.340 0.119 0.000 0.269 410 L C -0.733 176.226 176.870 0.149 0.000 1.010 410 L CA -1.033 53.918 54.840 0.185 0.000 0.818 410 L CB 1.911 44.166 42.059 0.327 0.000 1.306 410 L HN 0.544 nan 8.230 nan 0.000 0.430 411 D N -0.338 120.175 120.400 0.188 0.000 2.449 411 D HA 0.252 4.964 4.640 0.119 0.000 0.250 411 D C 0.844 177.303 176.300 0.264 0.000 1.050 411 D CA -1.004 53.092 54.000 0.160 0.000 1.024 411 D CB 0.827 41.688 40.800 0.102 0.000 1.218 411 D HN 0.551 nan 8.370 nan 0.000 0.566 412 R N 0.429 121.059 120.500 0.216 0.000 2.139 412 R HA -0.221 4.190 4.340 0.119 0.000 0.243 412 R C 0.799 177.161 176.300 0.104 0.000 1.145 412 R CA 1.269 57.501 56.100 0.220 0.000 0.976 412 R CB -0.707 29.670 30.300 0.128 0.000 0.866 412 R HN 0.282 nan 8.270 nan 0.000 0.449 413 N N 1.083 119.834 118.700 0.085 0.000 2.166 413 N HA -0.170 4.641 4.740 0.119 0.000 0.186 413 N C 1.653 177.180 175.510 0.028 0.000 1.019 413 N CA 1.561 54.638 53.050 0.045 0.000 0.856 413 N CB -0.203 38.316 38.487 0.053 0.000 0.993 413 N HN 0.496 nan 8.380 nan 0.000 0.426 414 Q N -0.367 119.479 119.800 0.076 0.000 2.297 414 Q HA 0.055 4.467 4.340 0.119 0.000 0.204 414 Q C 1.929 177.845 176.000 -0.141 0.000 0.962 414 Q CA 0.971 56.812 55.803 0.064 0.000 0.879 414 Q CB -0.150 28.689 28.738 0.168 0.000 0.947 414 Q HN 0.386 nan 8.270 nan 0.000 0.462 415 G N 0.641 109.241 108.800 -0.334 0.000 2.509 415 G HA2 -0.217 3.814 3.960 0.119 0.000 0.218 415 G HA3 -0.217 3.814 3.960 0.119 0.000 0.218 415 G C 1.092 175.683 174.900 -0.516 0.000 1.124 415 G CA 0.336 44.839 45.100 -0.996 0.000 0.776 415 G HN 0.228 nan 8.290 nan 0.000 0.547 416 K N -0.364 119.887 120.400 -0.249 0.000 2.365 416 K HA 0.034 4.425 4.320 0.119 0.000 0.199 416 K C 2.230 178.767 176.600 -0.104 0.000 1.045 416 K CA 0.387 56.589 56.287 -0.142 0.000 0.962 416 K CB -0.193 32.266 32.500 -0.070 0.000 0.759 416 K HN 0.265 nan 8.250 nan 0.000 0.469 417 C N 0.751 119.989 119.300 -0.103 0.000 2.410 417 C HA -0.030 4.502 4.460 0.119 0.000 0.281 417 C C 1.051 176.008 174.990 -0.054 0.000 1.318 417 C CA 0.177 59.169 59.018 -0.044 0.000 1.776 417 C CB -0.381 27.361 27.740 0.003 0.000 1.942 417 C HN 0.083 nan 8.230 nan 0.000 0.508 418 V N 1.167 121.018 119.914 -0.107 0.000 2.417 418 V HA 0.211 4.403 4.120 0.119 0.000 0.291 418 V C 0.020 176.100 176.094 -0.023 0.000 1.024 418 V CA -0.572 61.695 62.300 -0.055 0.000 0.861 418 V CB 1.521 33.303 31.823 -0.068 0.000 0.985 418 V HN 0.383 nan 8.190 nan 0.000 0.436 419 E N 3.950 124.168 120.200 0.030 0.000 2.406 419 E HA 0.302 4.723 4.350 0.119 0.000 0.258 419 E C 1.192 177.894 176.600 0.170 0.000 1.043 419 E CA 0.963 57.395 56.400 0.053 0.000 0.929 419 E CB 0.125 29.843 29.700 0.030 0.000 0.969 419 E HN 1.065 nan 8.360 nan 0.000 0.462 420 G N 4.235 113.097 108.800 0.105 0.000 2.176 420 G HA2 -0.340 3.691 3.960 0.119 0.000 0.253 420 G HA3 -0.340 3.691 3.960 0.119 0.000 0.253 420 G C 0.610 175.489 174.900 -0.036 0.000 0.979 420 G CA 0.485 45.671 45.100 0.144 0.000 0.641 420 G HN 0.612 nan 8.290 nan 0.000 0.530 421 M N 0.603 120.105 119.600 -0.163 0.000 2.388 421 M HA 0.423 4.974 4.480 0.119 0.000 0.265 421 M C 2.245 178.348 176.300 -0.330 0.000 1.088 421 M CA 1.911 56.975 55.300 -0.393 0.000 1.134 421 M CB -0.237 32.113 32.600 -0.417 0.000 1.384 421 M HN 0.410 nan 8.290 nan 0.000 0.447 422 V N 0.400 120.158 119.914 -0.260 0.000 2.490 422 V HA -0.248 3.943 4.120 0.119 0.000 0.250 422 V C 1.811 177.890 176.094 -0.024 0.000 1.061 422 V CA 2.123 64.316 62.300 -0.179 0.000 1.064 422 V CB -0.385 31.369 31.823 -0.114 0.000 0.670 422 V HN 0.493 nan 8.190 nan 0.000 0.461 423 E N 0.311 120.497 120.200 -0.022 0.000 2.077 423 E HA -0.156 4.266 4.350 0.119 0.000 0.193 423 E C 1.973 178.603 176.600 0.050 0.000 0.989 423 E CA 1.881 58.294 56.400 0.021 0.000 0.800 423 E CB -0.335 29.377 29.700 0.021 0.000 0.746 423 E HN 0.647 nan 8.360 nan 0.000 0.452 424 I N -0.174 120.417 120.570 0.036 0.000 2.315 424 I HA -0.211 4.031 4.170 0.119 0.000 0.248 424 I C 1.703 177.939 176.117 0.197 0.000 1.117 424 I CA 0.751 62.099 61.300 0.080 0.000 1.404 424 I CB -0.261 37.754 38.000 0.025 0.000 1.071 424 I HN 0.045 nan 8.210 nan 0.000 0.419 425 F N 1.677 121.601 119.950 -0.043 0.000 2.134 425 F HA -0.217 4.359 4.527 0.081 0.000 0.299 425 F C 2.310 178.086 175.800 -0.039 0.000 1.097 425 F CA 1.294 59.279 58.000 -0.024 0.000 1.264 425 F CB -0.793 38.206 39.000 -0.001 0.000 1.001 425 F HN 0.122 nan 8.300 nan 0.000 0.479 426 D N -0.445 120.054 120.400 0.165 0.000 2.117 426 D HA -0.182 4.529 4.640 0.119 0.000 0.197 426 D C 2.461 178.773 176.300 0.020 0.000 0.987 426 D CA 1.213 55.256 54.000 0.070 0.000 0.829 426 D CB -0.336 40.498 40.800 0.057 0.000 0.961 426 D HN 0.250 nan 8.370 nan 0.000 0.460 427 M N -0.086 119.532 119.600 0.030 0.000 2.132 427 M HA -0.091 4.460 4.480 0.119 0.000 0.263 427 M C 2.329 178.596 176.300 -0.054 0.000 1.065 427 M CA 0.902 56.207 55.300 0.008 0.000 1.122 427 M CB -0.183 32.452 32.600 0.059 0.000 1.365 427 M HN -0.001 nan 8.290 nan 0.000 0.411 428 L N 0.027 121.206 121.223 -0.073 0.000 2.046 428 L HA -0.224 4.188 4.340 0.119 0.000 0.208 428 L C 2.356 179.107 176.870 -0.199 0.000 1.077 428 L CA 1.161 55.901 54.840 -0.166 0.000 0.747 428 L CB -0.581 41.338 42.059 -0.233 0.000 0.896 428 L HN 0.317 nan 8.230 nan 0.000 0.432 429 L N -0.632 120.500 121.223 -0.152 0.000 2.056 429 L HA -0.185 4.226 4.340 0.119 0.000 0.207 429 L C 2.869 179.661 176.870 -0.129 0.000 1.078 429 L CA 1.117 55.873 54.840 -0.139 0.000 0.749 429 L CB -0.691 41.321 42.059 -0.078 0.000 0.901 429 L HN 0.237 nan 8.230 nan 0.000 0.433 430 A N -0.431 122.324 122.820 -0.108 0.000 1.940 430 A HA -0.213 4.178 4.320 0.119 0.000 0.219 430 A C 2.350 179.831 177.584 -0.171 0.000 1.176 430 A CA 2.401 54.370 52.037 -0.113 0.000 0.631 430 A CB -0.908 18.037 19.000 -0.092 0.000 0.814 430 A HN 0.409 nan 8.150 nan 0.000 0.446 431 T N -0.815 113.604 114.554 -0.225 0.000 2.777 431 T HA -0.106 4.315 4.350 0.119 0.000 0.266 431 T C 2.246 176.682 174.700 -0.441 0.000 1.040 431 T CA 1.568 63.456 62.100 -0.353 0.000 1.141 431 T CB -0.302 68.331 68.868 -0.393 0.000 0.868 431 T HN 0.483 nan 8.240 nan 0.000 0.444 432 S N 0.684 116.183 115.700 -0.335 0.000 2.382 432 S HA -0.105 4.436 4.470 0.119 0.000 0.228 432 S C 2.387 176.923 174.600 -0.107 0.000 1.027 432 S CA 1.318 59.374 58.200 -0.240 0.000 0.991 432 S CB -0.469 62.615 63.200 -0.193 0.000 0.823 432 S HN 0.414 nan 8.310 nan 0.000 0.469 433 S N 0.991 116.627 115.700 -0.107 0.000 2.368 433 S HA -0.087 4.455 4.470 0.119 0.000 0.225 433 S C 1.915 176.502 174.600 -0.022 0.000 1.030 433 S CA 1.390 59.555 58.200 -0.058 0.000 0.999 433 S CB -0.394 62.768 63.200 -0.063 0.000 0.844 433 S HN 0.471 nan 8.310 nan 0.000 0.459 434 R N 1.152 121.625 120.500 -0.046 0.000 2.073 434 R HA 0.003 4.414 4.340 0.119 0.000 0.234 434 R C 1.722 178.130 176.300 0.180 0.000 1.134 434 R CA 1.530 57.639 56.100 0.016 0.000 0.952 434 R CB -1.107 29.161 30.300 -0.053 0.000 0.850 434 R HN 0.301 nan 8.270 nan 0.000 0.433 435 F N 0.883 120.825 119.950 -0.013 0.000 2.126 435 F HA -0.078 4.525 4.527 0.127 0.000 0.299 435 F C 2.429 178.229 175.800 0.001 0.000 1.096 435 F CA 1.523 59.536 58.000 0.022 0.000 1.255 435 F CB -0.865 38.163 39.000 0.046 0.000 0.997 435 F HN 0.134 nan 8.300 nan 0.000 0.479 436 R N 0.021 120.621 120.500 0.167 0.000 2.073 436 R HA -0.221 4.190 4.340 0.119 0.000 0.234 436 R C 2.557 178.880 176.300 0.038 0.000 1.134 436 R CA 2.269 58.401 56.100 0.053 0.000 0.952 436 R CB -0.420 29.881 30.300 0.001 0.000 0.850 436 R HN 0.250 nan 8.270 nan 0.000 0.433 437 M N -0.309 119.316 119.600 0.042 0.000 2.202 437 M HA -0.097 4.455 4.480 0.119 0.000 0.262 437 M C 2.227 178.547 176.300 0.033 0.000 1.063 437 M CA 1.978 57.294 55.300 0.026 0.000 1.097 437 M CB -0.991 31.621 32.600 0.021 0.000 1.382 437 M HN 0.298 nan 8.290 nan 0.000 0.413 438 M N -0.796 118.839 119.600 0.059 0.000 2.541 438 M HA 0.132 4.683 4.480 0.119 0.000 0.252 438 M C 0.919 177.236 176.300 0.027 0.000 1.125 438 M CA 0.501 55.829 55.300 0.047 0.000 1.091 438 M CB -0.019 32.622 32.600 0.069 0.000 1.420 438 M HN 0.712 nan 8.290 nan 0.000 0.486 439 N N 1.720 120.437 118.700 0.029 0.000 2.758 439 N HA -0.159 4.652 4.740 0.119 0.000 0.248 439 N C -0.689 174.831 175.510 0.017 0.000 1.076 439 N CA 0.105 53.163 53.050 0.014 0.000 0.696 439 N CB -1.352 37.137 38.487 0.003 0.000 0.979 439 N HN 0.306 nan 8.380 nan 0.000 0.550 440 L N 0.426 121.654 121.223 0.009 0.000 2.593 440 L HA 0.047 4.459 4.340 0.119 0.000 0.287 440 L C 0.487 177.419 176.870 0.103 0.000 1.243 440 L CA 0.961 55.783 54.840 -0.030 0.000 0.890 440 L CB 0.445 42.347 42.059 -0.262 0.000 1.134 440 L HN 0.203 nan 8.230 nan 0.000 0.502 441 Q N 3.476 123.315 119.800 0.065 0.000 2.214 441 Q HA 0.303 4.715 4.340 0.119 0.000 0.251 441 Q C 1.007 177.048 176.000 0.067 0.000 0.936 441 Q CA 0.279 56.151 55.803 0.116 0.000 0.894 441 Q CB 1.408 30.173 28.738 0.045 0.000 1.252 441 Q HN 0.888 nan 8.270 nan 0.000 0.448 442 G N 1.483 110.371 108.800 0.148 0.000 2.440 442 G HA2 -0.298 3.733 3.960 0.119 0.000 0.218 442 G HA3 -0.298 3.733 3.960 0.119 0.000 0.218 442 G C 0.990 175.826 174.900 -0.106 0.000 1.154 442 G CA 0.901 45.947 45.100 -0.091 0.000 0.767 442 G HN 0.564 nan 8.290 nan 0.000 0.552 443 E N 0.584 120.766 120.200 -0.029 0.000 2.110 443 E HA -0.056 4.365 4.350 0.119 0.000 0.193 443 E C 2.443 179.000 176.600 -0.072 0.000 0.988 443 E CA 1.264 57.644 56.400 -0.034 0.000 0.804 443 E CB -0.127 29.571 29.700 -0.003 0.000 0.745 443 E HN 0.619 nan 8.360 nan 0.000 0.458 444 E N -0.374 119.780 120.200 -0.076 0.000 2.072 444 E HA -0.150 4.271 4.350 0.119 0.000 0.190 444 E C 1.814 178.320 176.600 -0.156 0.000 0.982 444 E CA 0.749 57.093 56.400 -0.094 0.000 0.803 444 E CB -0.201 29.451 29.700 -0.080 0.000 0.755 444 E HN 0.244 nan 8.360 nan 0.000 0.453 445 F N 1.980 121.688 119.950 -0.404 0.000 2.095 445 F HA -0.228 4.368 4.527 0.115 0.000 0.298 445 F C 2.198 177.766 175.800 -0.387 0.000 1.104 445 F CA 1.592 59.266 58.000 -0.544 0.000 1.232 445 F CB -0.497 37.812 39.000 -1.153 0.000 0.987 445 F HN -0.092 nan 8.300 nan 0.000 0.475 446 V N -1.692 117.858 119.914 -0.607 0.000 2.594 446 V HA -0.241 3.951 4.120 0.119 0.000 0.253 446 V C 2.378 178.281 176.094 -0.318 0.000 1.069 446 V CA 1.662 63.638 62.300 -0.539 0.000 1.082 446 V CB -1.967 29.734 31.823 -0.204 0.000 0.680 446 V HN 0.550 nan 8.190 nan 0.000 0.469 447 C N 0.078 119.239 119.300 -0.232 0.000 2.453 447 C HA 0.062 4.594 4.460 0.119 0.000 0.277 447 C C 2.748 177.650 174.990 -0.147 0.000 1.262 447 C CA 1.105 60.040 59.018 -0.139 0.000 1.718 447 C CB -1.091 26.595 27.740 -0.091 0.000 2.031 447 C HN 0.598 nan 8.230 nan 0.000 0.480 448 L N 0.679 121.788 121.223 -0.190 0.000 2.083 448 L HA -0.196 4.215 4.340 0.119 0.000 0.209 448 L C 2.629 179.405 176.870 -0.156 0.000 1.083 448 L CA 1.615 56.372 54.840 -0.137 0.000 0.752 448 L CB -0.624 41.374 42.059 -0.102 0.000 0.899 448 L HN 0.407 nan 8.230 nan 0.000 0.433 449 K N -0.415 119.796 120.400 -0.315 0.000 2.097 449 K HA -0.141 4.250 4.320 0.119 0.000 0.206 449 K C 2.222 178.833 176.600 0.019 0.000 1.049 449 K CA 1.495 57.629 56.287 -0.255 0.000 0.933 449 K CB 0.075 32.228 32.500 -0.578 0.000 0.717 449 K HN 0.105 nan 8.250 nan 0.000 0.442 450 S N 0.744 116.465 115.700 0.034 0.000 2.402 450 S HA -0.027 4.514 4.470 0.119 0.000 0.229 450 S C 1.770 176.360 174.600 -0.017 0.000 1.021 450 S CA 0.868 59.093 58.200 0.042 0.000 0.974 450 S CB -0.130 63.043 63.200 -0.044 0.000 0.800 450 S HN 0.263 nan 8.310 nan 0.000 0.484 451 I N 1.163 121.712 120.570 -0.036 0.000 2.226 451 I HA -0.185 4.057 4.170 0.119 0.000 0.245 451 I C 1.962 178.060 176.117 -0.032 0.000 1.100 451 I CA 1.158 62.435 61.300 -0.039 0.000 1.374 451 I CB -0.318 37.662 38.000 -0.034 0.000 1.057 451 I HN 0.266 nan 8.210 nan 0.000 0.413 452 I N 0.119 120.680 120.570 -0.015 0.000 2.179 452 I HA -0.314 3.927 4.170 0.119 0.000 0.242 452 I C 2.513 178.631 176.117 0.001 0.000 1.088 452 I CA 1.186 62.481 61.300 -0.008 0.000 1.357 452 I CB -0.259 37.740 38.000 -0.001 0.000 1.051 452 I HN 0.240 nan 8.210 nan 0.000 0.409 453 L N 0.780 122.027 121.223 0.040 0.000 2.012 453 L HA -0.204 4.208 4.340 0.119 0.000 0.210 453 L C 2.236 179.118 176.870 0.019 0.000 1.073 453 L CA 1.981 56.846 54.840 0.042 0.000 0.748 453 L CB -0.485 41.577 42.059 0.005 0.000 0.891 453 L HN 0.137 nan 8.230 nan 0.000 0.431 454 L N -0.753 120.463 121.223 -0.012 0.000 2.179 454 L HA -0.087 4.325 4.340 0.119 0.000 0.208 454 L C 2.184 178.986 176.870 -0.114 0.000 1.096 454 L CA 1.332 56.151 54.840 -0.036 0.000 0.779 454 L CB -0.622 41.398 42.059 -0.066 0.000 0.922 454 L HN 0.425 nan 8.230 nan 0.000 0.443 455 N N -0.516 118.108 118.700 -0.126 0.000 2.387 455 N HA -0.093 4.718 4.740 0.119 0.000 0.176 455 N C 1.875 177.253 175.510 -0.220 0.000 1.022 455 N CA 0.894 53.822 53.050 -0.204 0.000 0.883 455 N CB 0.204 38.600 38.487 -0.151 0.000 1.019 455 N HN -0.017 nan 8.380 nan 0.000 0.435 456 S N -0.974 114.649 115.700 -0.130 0.000 2.365 456 S HA -0.095 4.447 4.470 0.119 0.000 0.225 456 S C 1.586 176.113 174.600 -0.122 0.000 1.039 456 S CA 1.498 59.634 58.200 -0.107 0.000 1.033 456 S CB -0.688 62.474 63.200 -0.062 0.000 0.887 456 S HN 0.616 nan 8.310 nan 0.000 0.447 457 G N -0.162 108.550 108.800 -0.147 0.000 3.393 457 G HA2 0.219 4.250 3.960 0.119 0.000 0.255 457 G HA3 0.219 4.250 3.960 0.119 0.000 0.255 457 G C 0.950 175.877 174.900 0.045 0.000 1.097 457 G CA -0.043 44.988 45.100 -0.115 0.000 0.780 457 G HN 0.348 nan 8.290 nan 0.000 0.540 458 V N 0.007 119.844 119.914 -0.127 0.000 2.568 458 V HA -0.155 4.036 4.120 0.119 0.000 0.253 458 V C 1.978 178.107 176.094 0.058 0.000 1.072 458 V CA 1.644 63.862 62.300 -0.136 0.000 1.084 458 V CB -0.368 31.214 31.823 -0.401 0.000 0.676 458 V HN 0.477 nan 8.190 nan 0.000 0.469 459 Y N 0.369 120.733 120.300 0.107 0.000 2.479 459 Y HA 0.279 4.901 4.550 0.119 0.000 0.283 459 Y C 2.654 178.613 175.900 0.099 0.000 1.109 459 Y CA 0.543 58.704 58.100 0.102 0.000 1.239 459 Y CB -1.335 37.178 38.460 0.089 0.000 1.108 459 Y HN 0.297 nan 8.280 nan 0.000 0.548 460 T N 0.131 114.852 114.554 0.277 0.000 3.077 460 T HA 0.019 4.440 4.350 0.119 0.000 0.269 460 T C 0.869 175.613 174.700 0.074 0.000 1.146 460 T CA 0.798 63.026 62.100 0.213 0.000 1.091 460 T CB -1.612 67.442 68.868 0.310 0.000 0.892 460 T HN 0.133 nan 8.240 nan 0.000 0.533 461 F N 0.959 120.975 119.950 0.109 0.000 2.495 461 F HA 0.679 5.278 4.527 0.119 0.000 0.365 461 F C 0.858 176.668 175.800 0.016 0.000 1.090 461 F CA -1.596 56.391 58.000 -0.022 0.000 1.235 461 F CB -0.957 38.098 39.000 0.091 0.000 1.119 461 F HN 0.604 nan 8.300 nan 0.000 0.562 462 L N 2.404 123.615 121.223 -0.020 0.000 2.426 462 L HA 0.713 5.124 4.340 0.119 0.000 0.271 462 L C 0.782 177.661 176.870 0.014 0.000 1.169 462 L CA -0.376 54.463 54.840 -0.001 0.000 0.836 462 L CB -0.522 41.526 42.059 -0.018 0.000 1.112 462 L HN 2.076 nan 8.230 nan 0.000 0.465 463 S N 0.976 116.685 115.700 0.015 0.000 2.586 463 S HA 0.809 5.351 4.470 0.119 0.000 0.274 463 S C 0.557 175.158 174.600 0.001 0.000 1.281 463 S CA 0.084 58.294 58.200 0.017 0.000 1.035 463 S CB 0.510 63.720 63.200 0.016 0.000 0.962 463 S HN 2.580 nan 8.310 nan 0.000 0.512 464 S N 0.832 116.533 115.700 0.000 0.000 2.777 464 S HA 0.750 5.291 4.470 0.119 0.000 0.140 464 S C 0.575 175.171 174.600 -0.007 0.000 1.233 464 S CA 0.726 58.920 58.200 -0.010 0.000 1.157 464 S CB -0.959 62.227 63.200 -0.023 0.000 1.600 464 S HN 2.605 nan 8.310 nan 0.000 0.432 465 T N -1.036 113.516 114.554 -0.003 0.000 0.541 465 T HA 0.217 4.639 4.350 0.119 0.000 0.774 465 T C 1.806 176.508 174.700 0.003 0.000 0.992 465 T CA 2.085 64.183 62.100 -0.002 0.000 4.077 465 T CB -1.457 67.407 68.868 -0.007 0.000 2.303 465 T HN 1.922 nan 8.240 nan 0.000 0.398 466 L N -0.064 121.160 121.223 0.002 0.000 2.353 466 L HA 0.421 4.832 4.340 0.119 0.000 0.220 466 L C 3.298 180.171 176.870 0.005 0.000 1.133 466 L CA 3.432 58.275 54.840 0.006 0.000 0.798 466 L CB -2.841 39.220 42.059 0.002 0.000 0.922 466 L HN 1.991 nan 8.230 nan 0.000 0.445 467 K N -0.419 119.980 120.400 -0.002 0.000 1.970 467 K HA -0.228 4.163 4.320 0.119 0.000 0.225 467 K C 2.459 179.061 176.600 0.003 0.000 1.045 467 K CA 1.928 58.211 56.287 -0.007 0.000 1.002 467 K CB -1.625 30.865 32.500 -0.016 0.000 0.743 467 K HN 0.640 nan 8.250 nan 0.000 0.445 468 S N 0.502 116.206 115.700 0.006 0.000 2.400 468 S HA -0.071 4.471 4.470 0.119 0.000 0.232 468 S C 2.544 177.170 174.600 0.044 0.000 1.025 468 S CA 1.647 59.861 58.200 0.022 0.000 0.993 468 S CB -0.952 62.259 63.200 0.019 0.000 0.808 468 S HN 0.799 nan 8.310 nan 0.000 0.478 469 L N 1.139 122.386 121.223 0.040 0.000 2.265 469 L HA 0.063 4.475 4.340 0.119 0.000 0.215 469 L C 2.602 179.511 176.870 0.065 0.000 1.117 469 L CA 2.392 57.265 54.840 0.055 0.000 0.782 469 L CB -2.315 39.766 42.059 0.037 0.000 0.914 469 L HN 0.660 nan 8.230 nan 0.000 0.441 470 E N -0.403 119.824 120.200 0.046 0.000 2.051 470 E HA -0.153 4.268 4.350 0.119 0.000 0.189 470 E C 1.779 178.420 176.600 0.067 0.000 0.979 470 E CA 0.815 57.241 56.400 0.043 0.000 0.803 470 E CB -0.417 29.288 29.700 0.009 0.000 0.761 470 E HN 0.729 nan 8.360 nan 0.000 0.451 471 E N -0.610 119.623 120.200 0.055 0.000 2.379 471 E HA 0.228 4.649 4.350 0.119 0.000 0.209 471 E C 0.835 177.491 176.600 0.094 0.000 1.284 471 E CA 0.434 56.876 56.400 0.070 0.000 1.333 471 E CB 0.272 29.994 29.700 0.038 0.000 1.307 471 E HN 0.493 nan 8.360 nan 0.000 0.441 472 K N -1.109 119.365 120.400 0.123 0.000 2.735 472 K HA 0.081 4.472 4.320 0.119 0.000 0.197 472 K C 0.951 177.693 176.600 0.236 0.000 1.468 472 K CA 0.141 56.522 56.287 0.156 0.000 1.109 472 K CB 0.364 32.980 32.500 0.194 0.000 1.732 472 K HN -0.094 nan 8.250 nan 0.000 0.541 473 D N 0.244 120.778 120.400 0.223 0.000 2.144 473 D HA -0.158 4.553 4.640 0.119 0.000 0.200 473 D C 1.549 177.960 176.300 0.185 0.000 0.978 473 D CA 0.973 55.105 54.000 0.220 0.000 0.833 473 D CB 0.007 40.890 40.800 0.137 0.000 0.961 473 D HN 0.324 nan 8.370 nan 0.000 0.470 474 H N 0.223 119.331 119.070 0.063 0.000 2.353 474 H HA -0.074 4.553 4.556 0.119 0.000 0.300 474 H C 2.145 177.481 175.328 0.014 0.000 1.090 474 H CA 1.044 57.109 56.048 0.028 0.000 1.327 474 H CB -0.067 29.697 29.762 0.004 0.000 1.383 474 H HN 0.152 nan 8.280 nan 0.000 0.508 475 I N 0.143 120.650 120.570 -0.105 0.000 2.226 475 I HA -0.267 3.974 4.170 0.119 0.000 0.245 475 I C 2.265 178.257 176.117 -0.208 0.000 1.100 475 I CA 1.389 62.555 61.300 -0.223 0.000 1.374 475 I CB -0.411 37.471 38.000 -0.198 0.000 1.057 475 I HN 0.320 nan 8.210 nan 0.000 0.413 476 H N 0.179 119.233 119.070 -0.027 0.000 2.423 476 H HA -0.039 4.589 4.556 0.119 0.000 0.297 476 H C 2.400 177.712 175.328 -0.028 0.000 1.075 476 H CA 1.080 57.126 56.048 -0.004 0.000 1.342 476 H CB 0.094 29.882 29.762 0.044 0.000 1.395 476 H HN 0.176 nan 8.280 nan 0.000 0.530 477 R N -0.142 120.395 120.500 0.062 0.000 2.066 477 R HA -0.092 4.319 4.340 0.119 0.000 0.232 477 R C 2.262 178.536 176.300 -0.043 0.000 1.131 477 R CA 1.336 57.445 56.100 0.016 0.000 0.955 477 R CB -0.346 29.964 30.300 0.016 0.000 0.851 477 R HN 0.136 nan 8.270 nan 0.000 0.432 478 V N 1.797 121.630 119.914 -0.135 0.000 2.287 478 V HA -0.252 3.939 4.120 0.119 0.000 0.248 478 V C 2.406 178.449 176.094 -0.085 0.000 1.053 478 V CA 1.698 63.911 62.300 -0.145 0.000 1.027 478 V CB -0.510 31.168 31.823 -0.240 0.000 0.646 478 V HN 0.301 nan 8.190 nan 0.000 0.447 479 L N -0.160 121.018 121.223 -0.076 0.000 2.043 479 L HA -0.247 4.164 4.340 0.119 0.000 0.212 479 L C 2.433 179.299 176.870 -0.006 0.000 1.075 479 L CA 1.819 56.635 54.840 -0.040 0.000 0.752 479 L CB -0.714 41.328 42.059 -0.028 0.000 0.891 479 L HN 0.377 nan 8.230 nan 0.000 0.432 480 D N -0.098 120.310 120.400 0.014 0.000 2.144 480 D HA -0.167 4.544 4.640 0.119 0.000 0.199 480 D C 2.198 178.501 176.300 0.005 0.000 0.984 480 D CA 1.107 55.120 54.000 0.022 0.000 0.834 480 D CB -0.005 40.813 40.800 0.030 0.000 0.955 480 D HN 0.279 nan 8.370 nan 0.000 0.465 481 K N 0.103 120.496 120.400 -0.012 0.000 2.097 481 K HA -0.023 4.369 4.320 0.119 0.000 0.205 481 K C 2.214 178.803 176.600 -0.019 0.000 1.050 481 K CA 0.552 56.827 56.287 -0.019 0.000 0.938 481 K CB 0.020 32.500 32.500 -0.033 0.000 0.718 481 K HN 0.203 nan 8.250 nan 0.000 0.442 482 I N 0.740 121.295 120.570 -0.024 0.000 2.394 482 I HA -0.212 4.029 4.170 0.119 0.000 0.251 482 I C 2.085 178.199 176.117 -0.005 0.000 1.136 482 I CA 1.006 62.292 61.300 -0.023 0.000 1.425 482 I CB -0.330 37.648 38.000 -0.037 0.000 1.079 482 I HN 0.127 nan 8.210 nan 0.000 0.425 483 T N 0.195 114.752 114.554 0.006 0.000 2.737 483 T HA -0.160 4.261 4.350 0.119 0.000 0.265 483 T C 1.509 176.229 174.700 0.033 0.000 1.038 483 T CA 1.514 63.627 62.100 0.022 0.000 1.144 483 T CB -0.259 68.626 68.868 0.028 0.000 0.866 483 T HN 0.295 nan 8.240 nan 0.000 0.434 484 D N 0.992 121.409 120.400 0.028 0.000 2.123 484 D HA -0.081 4.630 4.640 0.119 0.000 0.196 484 D C 2.313 178.647 176.300 0.057 0.000 0.992 484 D CA 1.279 55.301 54.000 0.038 0.000 0.833 484 D CB -0.687 40.122 40.800 0.014 0.000 0.954 484 D HN 0.336 nan 8.370 nan 0.000 0.455 485 T N 1.220 115.794 114.554 0.033 0.000 2.684 485 T HA -0.100 4.321 4.350 0.119 0.000 0.267 485 T C 2.246 176.998 174.700 0.088 0.000 1.036 485 T CA 0.548 62.681 62.100 0.054 0.000 1.148 485 T CB -0.375 68.500 68.868 0.012 0.000 0.863 485 T HN 0.124 nan 8.240 nan 0.000 0.436 486 L N 0.386 121.637 121.223 0.047 0.000 2.012 486 L HA -0.102 4.310 4.340 0.119 0.000 0.210 486 L C 2.503 179.401 176.870 0.046 0.000 1.073 486 L CA 0.983 55.843 54.840 0.034 0.000 0.748 486 L CB -0.473 41.598 42.059 0.019 0.000 0.891 486 L HN 0.247 nan 8.230 nan 0.000 0.431 487 I N -0.654 119.955 120.570 0.065 0.000 2.286 487 I HA -0.311 3.930 4.170 0.119 0.000 0.248 487 I C 2.479 178.635 176.117 0.065 0.000 1.115 487 I CA 1.592 62.930 61.300 0.063 0.000 1.392 487 I CB -1.261 36.789 38.000 0.084 0.000 1.065 487 I HN 0.377 nan 8.210 nan 0.000 0.418 488 H N 1.234 120.306 119.070 0.002 0.000 2.321 488 H HA -0.125 4.502 4.556 0.119 0.000 0.300 488 H C 2.215 177.540 175.328 -0.006 0.000 1.087 488 H CA 1.749 57.796 56.048 -0.002 0.000 1.319 488 H CB -0.200 29.561 29.762 -0.001 0.000 1.379 488 H HN 0.209 nan 8.280 nan 0.000 0.501 489 L N -0.606 120.598 121.223 -0.031 0.000 2.046 489 L HA -0.198 4.213 4.340 0.119 0.000 0.208 489 L C 2.663 179.471 176.870 -0.102 0.000 1.077 489 L CA 1.629 56.417 54.840 -0.086 0.000 0.747 489 L CB -0.384 41.671 42.059 -0.007 0.000 0.896 489 L HN 0.380 nan 8.230 nan 0.000 0.432 490 M N -0.814 118.748 119.600 -0.063 0.000 2.175 490 M HA -0.153 4.398 4.480 0.119 0.000 0.264 490 M C 2.486 178.738 176.300 -0.081 0.000 1.063 490 M CA 1.707 56.972 55.300 -0.058 0.000 1.119 490 M CB -0.421 32.157 32.600 -0.036 0.000 1.377 490 M HN 0.315 nan 8.290 nan 0.000 0.415 491 A N 0.215 122.976 122.820 -0.099 0.000 1.898 491 A HA -0.163 4.228 4.320 0.119 0.000 0.216 491 A C 2.105 179.613 177.584 -0.128 0.000 1.181 491 A CA 1.610 53.585 52.037 -0.102 0.000 0.620 491 A CB -0.512 18.436 19.000 -0.086 0.000 0.819 491 A HN 0.386 nan 8.150 nan 0.000 0.442 492 K N -0.536 119.743 120.400 -0.202 0.000 2.283 492 K HA 0.015 4.407 4.320 0.119 0.000 0.202 492 K C 1.668 178.204 176.600 -0.107 0.000 1.048 492 K CA 0.799 56.974 56.287 -0.186 0.000 0.948 492 K CB -0.174 32.162 32.500 -0.273 0.000 0.742 492 K HN 0.441 nan 8.250 nan 0.000 0.458 493 A N -0.033 122.732 122.820 -0.091 0.000 2.251 493 A HA 0.188 4.580 4.320 0.119 0.000 0.209 493 A C 1.184 178.738 177.584 -0.050 0.000 1.187 493 A CA 0.722 52.724 52.037 -0.059 0.000 0.823 493 A CB -0.235 18.736 19.000 -0.048 0.000 0.846 493 A HN 0.393 nan 8.150 nan 0.000 0.486 494 G N -1.464 107.302 108.800 -0.056 0.000 2.148 494 G HA2 -0.198 3.833 3.960 0.119 0.000 0.254 494 G HA3 -0.198 3.833 3.960 0.119 0.000 0.254 494 G C -0.031 174.842 174.900 -0.045 0.000 0.981 494 G CA 0.267 45.339 45.100 -0.046 0.000 0.670 494 G HN 0.375 nan 8.290 nan 0.000 0.528 495 L N 1.917 123.109 121.223 -0.052 0.000 2.426 495 L HA 0.502 4.914 4.340 0.119 0.000 0.271 495 L C 1.759 178.591 176.870 -0.065 0.000 1.169 495 L CA 0.853 55.661 54.840 -0.054 0.000 0.836 495 L CB 0.715 42.740 42.059 -0.057 0.000 1.112 495 L HN 0.449 nan 8.230 nan 0.000 0.465 496 T N -0.101 114.415 114.554 -0.063 0.000 2.748 496 T HA 0.150 4.571 4.350 0.119 0.000 0.304 496 T C 1.418 176.046 174.700 -0.120 0.000 1.041 496 T CA -0.428 61.630 62.100 -0.070 0.000 1.033 496 T CB 0.379 69.215 68.868 -0.053 0.000 0.995 496 T HN 0.479 nan 8.240 nan 0.000 0.536 497 L N 0.417 121.559 121.223 -0.136 0.000 1.989 497 L HA -0.145 4.267 4.340 0.119 0.000 0.211 497 L C 3.325 179.958 176.870 -0.395 0.000 1.071 497 L CA 1.895 56.577 54.840 -0.263 0.000 0.749 497 L CB -0.543 41.424 42.059 -0.154 0.000 0.890 497 L HN 0.882 nan 8.230 nan 0.000 0.431 498 Q N -0.532 119.164 119.800 -0.172 0.000 2.135 498 Q HA -0.290 4.121 4.340 0.119 0.000 0.204 498 Q C 2.145 178.098 176.000 -0.078 0.000 0.981 498 Q CA 1.833 57.591 55.803 -0.075 0.000 0.856 498 Q CB -0.016 28.717 28.738 -0.007 0.000 0.902 498 Q HN 0.579 nan 8.270 nan 0.000 0.425 499 Q N -0.327 119.421 119.800 -0.087 0.000 2.167 499 Q HA -0.185 4.227 4.340 0.119 0.000 0.202 499 Q C 2.114 178.073 176.000 -0.068 0.000 0.970 499 Q CA 1.320 57.089 55.803 -0.056 0.000 0.855 499 Q CB 0.061 28.770 28.738 -0.048 0.000 0.911 499 Q HN 0.490 nan 8.270 nan 0.000 0.438 500 Q N -0.325 119.387 119.800 -0.147 0.000 2.020 500 Q HA -0.188 4.223 4.340 0.119 0.000 0.202 500 Q C 1.762 177.741 176.000 -0.036 0.000 0.982 500 Q CA 1.570 57.297 55.803 -0.128 0.000 0.838 500 Q CB -0.124 28.489 28.738 -0.208 0.000 0.899 500 Q HN 0.618 nan 8.270 nan 0.000 0.423 501 H N -0.123 118.954 119.070 0.011 0.000 2.387 501 H HA -0.112 4.515 4.556 0.119 0.000 0.299 501 H C 2.200 177.538 175.328 0.017 0.000 1.090 501 H CA 0.963 57.020 56.048 0.014 0.000 1.332 501 H CB 0.147 29.917 29.762 0.014 0.000 1.386 501 H HN 0.276 nan 8.280 nan 0.000 0.516 502 Q N 0.475 120.347 119.800 0.119 0.000 2.050 502 Q HA -0.156 4.255 4.340 0.119 0.000 0.202 502 Q C 2.430 178.466 176.000 0.060 0.000 0.980 502 Q CA 1.096 56.945 55.803 0.076 0.000 0.840 502 Q CB -0.016 28.750 28.738 0.047 0.000 0.898 502 Q HN 0.363 nan 8.270 nan 0.000 0.424 503 R N 0.448 120.974 120.500 0.043 0.000 2.075 503 R HA -0.159 4.252 4.340 0.119 0.000 0.232 503 R C 2.268 178.595 176.300 0.046 0.000 1.126 503 R CA 0.902 57.024 56.100 0.035 0.000 0.963 503 R CB -0.227 30.082 30.300 0.015 0.000 0.858 503 R HN 0.209 nan 8.270 nan 0.000 0.435 504 L N 0.685 121.943 121.223 0.059 0.000 2.012 504 L HA -0.108 4.303 4.340 0.119 0.000 0.210 504 L C 2.245 179.154 176.870 0.064 0.000 1.073 504 L CA 2.259 57.137 54.840 0.063 0.000 0.748 504 L CB -0.654 41.457 42.059 0.087 0.000 0.891 504 L HN 0.242 nan 8.230 nan 0.000 0.431 505 A N -1.172 121.691 122.820 0.071 0.000 1.902 505 A HA -0.259 4.132 4.320 0.119 0.000 0.217 505 A C 2.208 179.835 177.584 0.072 0.000 1.181 505 A CA 1.805 53.882 52.037 0.066 0.000 0.623 505 A CB -0.641 18.397 19.000 0.063 0.000 0.818 505 A HN 0.649 nan 8.150 nan 0.000 0.443 506 Q N -0.401 119.441 119.800 0.071 0.000 2.096 506 Q HA -0.131 4.280 4.340 0.119 0.000 0.204 506 Q C 2.085 178.145 176.000 0.100 0.000 0.982 506 Q CA 1.631 57.482 55.803 0.080 0.000 0.850 506 Q CB -0.351 28.427 28.738 0.067 0.000 0.901 506 Q HN 0.695 nan 8.270 nan 0.000 0.422 507 L N 0.026 121.300 121.223 0.084 0.000 2.027 507 L HA -0.191 4.220 4.340 0.119 0.000 0.206 507 L C 2.232 179.167 176.870 0.108 0.000 1.074 507 L CA 0.960 55.855 54.840 0.092 0.000 0.745 507 L CB -0.422 41.663 42.059 0.042 0.000 0.898 507 L HN 0.281 nan 8.230 nan 0.000 0.433 508 L N -0.616 120.658 121.223 0.084 0.000 2.201 508 L HA -0.187 4.225 4.340 0.119 0.000 0.212 508 L C 2.446 179.373 176.870 0.095 0.000 1.105 508 L CA 0.803 55.690 54.840 0.078 0.000 0.775 508 L CB -0.388 41.707 42.059 0.059 0.000 0.913 508 L HN 0.302 nan 8.230 nan 0.000 0.440 509 L N -0.553 120.737 121.223 0.111 0.000 2.201 509 L HA -0.191 4.220 4.340 0.119 0.000 0.212 509 L C 2.504 179.506 176.870 0.219 0.000 1.105 509 L CA 0.537 55.455 54.840 0.130 0.000 0.775 509 L CB -0.256 41.887 42.059 0.139 0.000 0.913 509 L HN 0.247 nan 8.230 nan 0.000 0.440 510 I N 0.131 120.842 120.570 0.234 0.000 2.286 510 I HA -0.283 3.958 4.170 0.119 0.000 0.248 510 I C 2.425 178.682 176.117 0.233 0.000 1.115 510 I CA 1.505 62.976 61.300 0.284 0.000 1.392 510 I CB -0.899 37.292 38.000 0.317 0.000 1.065 510 I HN 0.241 nan 8.210 nan 0.000 0.418 511 L N -0.292 121.027 121.223 0.160 0.000 2.265 511 L HA -0.196 4.215 4.340 0.119 0.000 0.215 511 L C 2.605 179.515 176.870 0.067 0.000 1.117 511 L CA 1.295 56.197 54.840 0.103 0.000 0.782 511 L CB -0.728 41.372 42.059 0.068 0.000 0.914 511 L HN 0.278 nan 8.230 nan 0.000 0.441 512 S N -0.404 115.321 115.700 0.043 0.000 2.357 512 S HA -0.187 4.354 4.470 0.119 0.000 0.221 512 S C 1.867 176.418 174.600 -0.082 0.000 1.031 512 S CA 1.124 59.292 58.200 -0.054 0.000 0.982 512 S CB -0.184 62.926 63.200 -0.150 0.000 0.853 512 S HN 0.522 nan 8.310 nan 0.000 0.458 513 H N 0.722 119.813 119.070 0.036 0.000 2.389 513 H HA 0.161 4.786 4.556 0.114 0.000 0.299 513 H C 2.019 177.379 175.328 0.053 0.000 1.081 513 H CA 1.741 57.811 56.048 0.036 0.000 1.345 513 H CB -0.217 29.541 29.762 -0.006 0.000 1.393 513 H HN 0.352 nan 8.280 nan 0.000 0.520 514 I N 0.214 120.866 120.570 0.136 0.000 2.226 514 I HA -0.253 3.988 4.170 0.119 0.000 0.245 514 I C 2.561 178.696 176.117 0.031 0.000 1.100 514 I CA 1.129 62.466 61.300 0.061 0.000 1.374 514 I CB -0.079 37.953 38.000 0.054 0.000 1.057 514 I HN 0.122 nan 8.210 nan 0.000 0.413 515 R N 0.380 120.901 120.500 0.036 0.000 2.081 515 R HA -0.253 4.158 4.340 0.119 0.000 0.235 515 R C 2.361 178.673 176.300 0.019 0.000 1.131 515 R CA 1.808 57.915 56.100 0.011 0.000 0.960 515 R CB -0.610 29.701 30.300 0.018 0.000 0.856 515 R HN 0.406 nan 8.270 nan 0.000 0.436 516 H N -0.417 118.634 119.070 -0.031 0.000 2.353 516 H HA -0.035 4.608 4.556 0.145 0.000 0.300 516 H C 1.774 177.089 175.328 -0.021 0.000 1.090 516 H CA 2.501 58.534 56.048 -0.025 0.000 1.327 516 H CB -0.023 29.723 29.762 -0.026 0.000 1.383 516 H HN 0.198 nan 8.280 nan 0.000 0.508 517 M N -1.006 118.601 119.600 0.012 0.000 2.175 517 M HA -0.160 4.391 4.480 0.119 0.000 0.264 517 M C 2.636 178.860 176.300 -0.127 0.000 1.063 517 M CA 1.543 56.811 55.300 -0.054 0.000 1.119 517 M CB -0.197 32.400 32.600 -0.006 0.000 1.377 517 M HN 0.311 nan 8.290 nan 0.000 0.415 518 S N 0.792 116.412 115.700 -0.134 0.000 2.368 518 S HA -0.151 4.390 4.470 0.119 0.000 0.225 518 S C 1.658 176.128 174.600 -0.217 0.000 1.030 518 S CA 1.583 59.658 58.200 -0.207 0.000 0.999 518 S CB -0.287 62.783 63.200 -0.216 0.000 0.844 518 S HN 0.433 nan 8.310 nan 0.000 0.459 519 N N 1.549 120.143 118.700 -0.177 0.000 2.069 519 N HA -0.052 4.759 4.740 0.119 0.000 0.191 519 N C 1.689 177.104 175.510 -0.158 0.000 1.031 519 N CA 1.179 54.137 53.050 -0.152 0.000 0.852 519 N CB -0.386 38.014 38.487 -0.144 0.000 1.018 519 N HN 0.352 nan 8.380 nan 0.000 0.423 520 K N 0.514 120.783 120.400 -0.218 0.000 2.057 520 K HA 0.028 4.419 4.320 0.119 0.000 0.206 520 K C 2.093 178.665 176.600 -0.047 0.000 1.050 520 K CA 1.035 57.235 56.287 -0.145 0.000 0.935 520 K CB -1.079 31.307 32.500 -0.191 0.000 0.715 520 K HN 0.274 nan 8.250 nan 0.000 0.439 521 G N 1.014 109.768 108.800 -0.077 0.000 2.418 521 G HA2 -0.269 3.762 3.960 0.119 0.000 0.217 521 G HA3 -0.269 3.762 3.960 0.119 0.000 0.217 521 G C 1.665 176.566 174.900 0.001 0.000 1.158 521 G CA 1.010 46.091 45.100 -0.032 0.000 0.771 521 G HN 0.185 nan 8.290 nan 0.000 0.545 522 M N 0.842 120.382 119.600 -0.100 0.000 2.086 522 M HA 0.003 4.554 4.480 0.119 0.000 0.261 522 M C 2.418 178.749 176.300 0.051 0.000 1.067 522 M CA 1.670 56.918 55.300 -0.087 0.000 1.116 522 M CB -0.456 31.998 32.600 -0.242 0.000 1.348 522 M HN 0.390 nan 8.290 nan 0.000 0.407 523 E N -1.465 118.755 120.200 0.033 0.000 2.085 523 E HA -0.280 4.141 4.350 0.119 0.000 0.194 523 E C 2.160 178.835 176.600 0.125 0.000 0.994 523 E CA 1.453 57.893 56.400 0.068 0.000 0.801 523 E CB -0.584 29.134 29.700 0.030 0.000 0.743 523 E HN 0.623 nan 8.360 nan 0.000 0.453 524 H N 0.772 119.865 119.070 0.039 0.000 2.353 524 H HA -0.122 4.444 4.556 0.016 0.000 0.300 524 H C 2.264 177.634 175.328 0.069 0.000 1.090 524 H CA 1.270 57.346 56.048 0.046 0.000 1.327 524 H CB -0.008 29.769 29.762 0.025 0.000 1.383 524 H HN 0.127 nan 8.280 nan 0.000 0.508 525 L N 0.572 121.917 121.223 0.204 0.000 2.046 525 L HA -0.201 4.210 4.340 0.119 0.000 0.208 525 L C 2.330 179.263 176.870 0.105 0.000 1.077 525 L CA 1.719 56.660 54.840 0.167 0.000 0.747 525 L CB -1.321 40.862 42.059 0.206 0.000 0.896 525 L HN 0.239 nan 8.230 nan 0.000 0.432 526 Y N -1.002 119.317 120.300 0.032 0.000 2.333 526 Y HA -0.208 4.400 4.550 0.096 0.000 0.290 526 Y C 2.826 178.713 175.900 -0.023 0.000 1.144 526 Y CA 1.687 59.800 58.100 0.022 0.000 1.228 526 Y CB -0.141 38.340 38.460 0.035 0.000 0.985 526 Y HN 0.318 nan 8.280 nan 0.000 0.542 527 S N -0.710 115.027 115.700 0.060 0.000 2.357 527 S HA -0.146 4.396 4.470 0.119 0.000 0.221 527 S C 1.932 176.447 174.600 -0.142 0.000 1.031 527 S CA 1.448 59.617 58.200 -0.052 0.000 0.982 527 S CB -0.212 62.896 63.200 -0.154 0.000 0.853 527 S HN 0.394 nan 8.310 nan 0.000 0.458 528 M N 1.638 121.130 119.600 -0.180 0.000 2.296 528 M HA 0.056 4.608 4.480 0.119 0.000 0.265 528 M C 1.995 178.229 176.300 -0.111 0.000 1.064 528 M CA 1.118 56.337 55.300 -0.135 0.000 1.109 528 M CB -1.168 31.383 32.600 -0.082 0.000 1.396 528 M HN 0.239 nan 8.290 nan 0.000 0.430 529 K N 0.078 120.391 120.400 -0.145 0.000 1.973 529 K HA -0.133 4.258 4.320 0.119 0.000 0.212 529 K C 2.061 178.544 176.600 -0.195 0.000 1.047 529 K CA 1.791 57.966 56.287 -0.187 0.000 0.937 529 K CB -0.414 31.895 32.500 -0.317 0.000 0.721 529 K HN 0.370 nan 8.250 nan 0.000 0.440 530 C N 0.979 120.133 119.300 -0.244 0.000 2.413 530 C HA -0.118 4.413 4.460 0.119 0.000 0.277 530 C C 2.823 177.753 174.990 -0.101 0.000 1.265 530 C CA 1.714 60.632 59.018 -0.166 0.000 1.752 530 C CB -1.056 26.607 27.740 -0.128 0.000 1.998 530 C HN 0.595 nan 8.230 nan 0.000 0.489 531 K N 0.418 120.762 120.400 -0.094 0.000 2.555 531 K HA -0.023 4.368 4.320 0.119 0.000 0.193 531 K C 0.783 177.345 176.600 -0.063 0.000 1.032 531 K CA 0.859 57.105 56.287 -0.068 0.000 1.004 531 K CB -0.986 31.473 32.500 -0.068 0.000 0.804 531 K HN 0.699 nan 8.250 nan 0.000 0.496 532 N N -0.481 118.174 118.700 -0.075 0.000 2.735 532 N HA -0.153 4.659 4.740 0.119 0.000 0.248 532 N C 0.290 175.766 175.510 -0.056 0.000 1.083 532 N CA 0.908 53.918 53.050 -0.067 0.000 0.703 532 N CB -1.235 37.218 38.487 -0.055 0.000 1.005 532 N HN 0.321 nan 8.380 nan 0.000 0.550 533 V N -0.916 118.965 119.914 -0.054 0.000 3.578 533 V HA 0.139 4.330 4.120 0.119 0.000 0.290 533 V C 0.775 176.852 176.094 -0.029 0.000 1.376 533 V CA 0.259 62.537 62.300 -0.037 0.000 1.083 533 V CB 1.167 32.972 31.823 -0.029 0.000 0.911 533 V HN 0.064 nan 8.190 nan 0.000 0.433 534 V N 2.808 122.699 119.914 -0.039 0.000 2.370 534 V HA 0.382 4.573 4.120 0.119 0.000 0.279 534 V C -1.924 174.126 176.094 -0.074 0.000 1.029 534 V CA -1.672 60.615 62.300 -0.021 0.000 0.870 534 V CB 1.226 33.048 31.823 -0.001 0.000 0.984 534 V HN 0.329 nan 8.190 nan 0.000 0.451 535 P HA 0.057 nan 4.420 nan 0.000 0.270 535 P C -0.363 176.689 177.300 -0.413 0.000 1.221 535 P CA -0.441 62.467 63.100 -0.320 0.000 0.788 535 P CB 0.459 31.863 31.700 -0.493 0.000 0.904 536 L N 2.380 123.327 121.223 -0.460 0.000 2.387 536 L HA 0.162 4.574 4.340 0.119 0.000 0.267 536 L C -0.808 175.849 176.870 -0.354 0.000 1.197 536 L CA 0.167 54.819 54.840 -0.313 0.000 1.070 536 L CB -1.388 40.554 42.059 -0.195 0.000 1.349 536 L HN 0.214 nan 8.230 nan 0.000 0.422 537 Y N 1.346 121.628 120.300 -0.031 0.000 2.491 537 Y HA 0.211 4.828 4.550 0.112 0.000 0.334 537 Y C 1.327 177.198 175.900 -0.049 0.000 0.969 537 Y CA -1.034 57.044 58.100 -0.037 0.000 1.241 537 Y CB 0.458 38.895 38.460 -0.038 0.000 1.105 537 Y HN 0.467 nan 8.280 nan 0.000 0.503 538 D N 1.359 121.807 120.400 0.080 0.000 2.127 538 D HA -0.247 4.465 4.640 0.119 0.000 0.190 538 D C 2.150 178.450 176.300 -0.001 0.000 1.000 538 D CA 1.517 55.532 54.000 0.025 0.000 0.839 538 D CB -0.114 40.696 40.800 0.016 0.000 0.955 538 D HN 0.515 nan 8.370 nan 0.000 0.446 539 L N 0.475 121.690 121.223 -0.013 0.000 1.989 539 L HA -0.149 4.262 4.340 0.119 0.000 0.211 539 L C 2.204 178.977 176.870 -0.161 0.000 1.071 539 L CA 1.436 56.229 54.840 -0.079 0.000 0.749 539 L CB -0.938 41.071 42.059 -0.083 0.000 0.890 539 L HN 0.069 nan 8.230 nan 0.000 0.431 540 L N -1.050 120.087 121.223 -0.143 0.000 2.012 540 L HA -0.216 4.196 4.340 0.119 0.000 0.210 540 L C 2.355 179.125 176.870 -0.166 0.000 1.073 540 L CA 1.808 56.505 54.840 -0.238 0.000 0.748 540 L CB -0.901 41.115 42.059 -0.072 0.000 0.891 540 L HN 0.251 nan 8.230 nan 0.000 0.431 541 L N -0.319 120.880 121.223 -0.039 0.000 2.017 541 L HA -0.193 4.218 4.340 0.119 0.000 0.208 541 L C 2.635 179.507 176.870 0.003 0.000 1.073 541 L CA 1.706 56.547 54.840 0.002 0.000 0.745 541 L CB -1.410 40.654 42.059 0.008 0.000 0.894 541 L HN 0.449 nan 8.230 nan 0.000 0.432 542 E N -0.661 119.522 120.200 -0.029 0.000 2.033 542 E HA -0.262 4.159 4.350 0.119 0.000 0.199 542 E C 2.162 178.759 176.600 -0.004 0.000 1.011 542 E CA 1.306 57.699 56.400 -0.011 0.000 0.815 542 E CB -0.162 29.519 29.700 -0.031 0.000 0.755 542 E HN 0.416 nan 8.360 nan 0.000 0.451 543 M N 0.319 119.840 119.600 -0.132 0.000 2.149 543 M HA -0.168 4.383 4.480 0.119 0.000 0.261 543 M C 2.565 178.985 176.300 0.200 0.000 1.064 543 M CA 1.014 56.212 55.300 -0.169 0.000 1.102 543 M CB -0.876 31.173 32.600 -0.917 0.000 1.369 543 M HN 0.131 nan 8.290 nan 0.000 0.408 544 L N 1.118 122.453 121.223 0.186 0.000 2.093 544 L HA -0.157 4.255 4.340 0.119 0.000 0.208 544 L C 1.734 178.820 176.870 0.361 0.000 1.085 544 L CA 1.936 57.018 54.840 0.402 0.000 0.755 544 L CB -0.788 41.461 42.059 0.317 0.000 0.904 544 L HN 0.187 nan 8.230 nan 0.000 0.435 545 D N 0.044 120.596 120.400 0.253 0.000 2.178 545 D HA -0.106 4.605 4.640 0.119 0.000 0.202 545 D C 2.219 178.652 176.300 0.221 0.000 0.974 545 D CA 1.277 55.416 54.000 0.231 0.000 0.841 545 D CB -0.107 40.785 40.800 0.153 0.000 0.953 545 D HN 0.500 nan 8.370 nan 0.000 0.478 546 A N 0.676 123.639 122.820 0.237 0.000 2.032 546 A HA -0.197 4.195 4.320 0.119 0.000 0.221 546 A C 1.486 179.174 177.584 0.172 0.000 1.165 546 A CA 1.136 53.292 52.037 0.199 0.000 0.645 546 A CB -0.797 18.339 19.000 0.227 0.000 0.807 546 A HN 0.376 nan 8.150 nan 0.000 0.453 547 H N -1.905 117.264 119.070 0.165 0.000 2.708 547 H HA 0.273 4.912 4.556 0.138 0.000 0.309 547 H C 0.955 176.309 175.328 0.045 0.000 1.084 547 H CA 0.238 56.351 56.048 0.109 0.000 1.165 547 H CB 0.335 30.169 29.762 0.118 0.000 1.388 547 H HN 0.326 nan 8.280 nan 0.000 0.553 548 R N -0.304 120.266 120.500 0.117 0.000 2.551 548 R HA 0.224 4.635 4.340 0.119 0.000 0.316 548 R C -0.367 175.956 176.300 0.038 0.000 0.934 548 R CA 0.186 56.312 56.100 0.043 0.000 1.117 548 R CB 0.828 31.174 30.300 0.077 0.000 1.626 548 R HN 0.107 nan 8.270 nan 0.000 0.513 549 L N -0.648 120.605 121.223 0.050 0.000 2.381 549 L HA 0.962 5.373 4.340 0.119 0.000 0.274 549 L C -0.364 176.525 176.870 0.031 0.000 0.988 549 L CA -0.152 54.712 54.840 0.041 0.000 0.824 549 L CB 0.548 42.639 42.059 0.054 0.000 1.263 549 L HN 0.484 nan 8.230 nan 0.000 0.410 550 H N 0.000 119.084 119.070 0.023 0.000 2.539 550 H HA 0.000 4.627 4.556 0.119 0.000 0.296 550 H CA 0.000 nan 56.048 nan 0.000 1.023 550 H CB 0.000 nan 29.762 nan 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496