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 2b1z_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXXXEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV PLSDLLLEML DAHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.615 174.600 0.024 0.000 1.055 305 S CA 0.000 58.211 58.200 0.019 0.000 1.107 305 S CB 0.000 63.261 63.200 0.102 0.000 0.593 306 L N -1.139 120.111 121.223 0.044 0.000 2.824 306 L HA 0.694 4.967 4.340 -0.111 0.000 0.284 306 L C 1.979 178.865 176.870 0.026 0.000 1.031 306 L CA 0.363 55.219 54.840 0.026 0.000 1.226 306 L CB -0.483 41.587 42.059 0.017 0.000 2.283 306 L HN 0.534 nan 8.230 nan 0.000 0.569 307 A N 1.337 124.183 122.820 0.043 0.000 1.969 307 A HA 0.086 4.339 4.320 -0.111 0.000 0.218 307 A C 2.155 179.743 177.584 0.007 0.000 1.169 307 A CA 1.536 53.585 52.037 0.020 0.000 0.635 307 A CB -0.698 18.313 19.000 0.019 0.000 0.810 307 A HN 0.424 nan 8.150 nan 0.000 0.445 308 L N 0.356 121.595 121.223 0.027 0.000 2.376 308 L HA -0.073 4.201 4.340 -0.111 0.000 0.219 308 L C 2.328 179.202 176.870 0.006 0.000 1.133 308 L CA 1.245 56.094 54.840 0.015 0.000 0.816 308 L CB -0.224 41.858 42.059 0.040 0.000 0.933 308 L HN 0.570 nan 8.230 nan 0.000 0.449 309 S N -1.433 114.270 115.700 0.006 0.000 2.540 309 S HA 0.156 4.559 4.470 -0.111 0.000 0.218 309 S C 0.535 175.128 174.600 -0.011 0.000 0.977 309 S CA -0.466 57.733 58.200 -0.002 0.000 0.918 309 S CB -0.031 63.171 63.200 0.002 0.000 0.806 309 S HN 0.041 nan 8.310 nan 0.000 0.496 310 L N 4.156 125.370 121.223 -0.015 0.000 2.453 310 L HA 0.297 4.571 4.340 -0.111 0.000 0.272 310 L C 1.164 178.009 176.870 -0.042 0.000 1.182 310 L CA 0.483 55.308 54.840 -0.026 0.000 0.858 310 L CB 0.542 42.585 42.059 -0.026 0.000 1.120 310 L HN 0.455 nan 8.230 nan 0.000 0.474 311 T N 0.267 114.788 114.554 -0.055 0.000 2.788 311 T HA 0.421 4.704 4.350 -0.111 0.000 0.287 311 T C 1.311 175.933 174.700 -0.130 0.000 1.007 311 T CA -0.170 61.876 62.100 -0.090 0.000 1.005 311 T CB 0.789 69.602 68.868 -0.092 0.000 1.012 311 T HN 0.629 nan 8.240 nan 0.000 0.530 312 A N 0.827 123.509 122.820 -0.230 0.000 1.908 312 A HA -0.090 4.163 4.320 -0.111 0.000 0.218 312 A C 2.097 179.529 177.584 -0.253 0.000 1.181 312 A CA 1.806 53.655 52.037 -0.312 0.000 0.627 312 A CB -1.143 17.464 19.000 -0.654 0.000 0.818 312 A HN 0.915 nan 8.150 nan 0.000 0.445 313 D N -0.613 119.623 120.400 -0.275 0.000 2.117 313 D HA -0.140 4.434 4.640 -0.111 0.000 0.197 313 D C 2.226 178.507 176.300 -0.032 0.000 0.987 313 D CA 1.454 55.413 54.000 -0.069 0.000 0.829 313 D CB -0.304 40.481 40.800 -0.025 0.000 0.961 313 D HN 0.638 nan 8.370 nan 0.000 0.460 314 Q N -0.614 119.155 119.800 -0.051 0.000 2.123 314 Q HA -0.094 4.180 4.340 -0.111 0.000 0.199 314 Q C 2.043 178.028 176.000 -0.024 0.000 0.966 314 Q CA 0.805 56.591 55.803 -0.028 0.000 0.845 314 Q CB -0.060 28.661 28.738 -0.029 0.000 0.907 314 Q HN 0.182 nan 8.270 nan 0.000 0.439 315 M N 0.155 119.732 119.600 -0.037 0.000 2.086 315 M HA -0.150 4.264 4.480 -0.111 0.000 0.261 315 M C 1.871 178.162 176.300 -0.015 0.000 1.067 315 M CA 1.495 56.777 55.300 -0.030 0.000 1.116 315 M CB -0.258 32.318 32.600 -0.039 0.000 1.348 315 M HN 0.003 nan 8.290 nan 0.000 0.407 316 V N -0.361 119.551 119.914 -0.003 0.000 2.295 316 V HA -0.274 3.779 4.120 -0.111 0.000 0.246 316 V C 2.358 178.462 176.094 0.017 0.000 1.049 316 V CA 2.164 64.473 62.300 0.014 0.000 1.024 316 V CB -1.166 30.683 31.823 0.044 0.000 0.648 316 V HN 0.568 nan 8.190 nan 0.000 0.447 317 S N 0.110 115.820 115.700 0.017 0.000 2.370 317 S HA -0.208 4.195 4.470 -0.111 0.000 0.226 317 S C 2.210 176.823 174.600 0.021 0.000 1.033 317 S CA 1.501 59.715 58.200 0.022 0.000 1.011 317 S CB -0.549 62.662 63.200 0.018 0.000 0.852 317 S HN 0.665 nan 8.310 nan 0.000 0.457 318 A N 1.525 124.351 122.820 0.010 0.000 1.877 318 A HA -0.023 4.230 4.320 -0.111 0.000 0.216 318 A C 2.138 179.732 177.584 0.015 0.000 1.186 318 A CA 1.249 53.290 52.037 0.006 0.000 0.620 318 A CB -0.785 18.209 19.000 -0.011 0.000 0.822 318 A HN 0.453 nan 8.150 nan 0.000 0.443 319 L N -0.682 120.549 121.223 0.013 0.000 2.093 319 L HA -0.154 4.119 4.340 -0.111 0.000 0.208 319 L C 2.576 179.491 176.870 0.076 0.000 1.085 319 L CA 0.871 55.735 54.840 0.039 0.000 0.755 319 L CB -0.554 41.513 42.059 0.014 0.000 0.904 319 L HN 0.374 nan 8.230 nan 0.000 0.435 320 L N -0.426 120.829 121.223 0.053 0.000 2.046 320 L HA -0.225 4.048 4.340 -0.111 0.000 0.208 320 L C 2.169 179.088 176.870 0.081 0.000 1.077 320 L CA 1.138 56.017 54.840 0.064 0.000 0.747 320 L CB -0.582 41.508 42.059 0.052 0.000 0.896 320 L HN 0.267 nan 8.230 nan 0.000 0.432 321 D N 0.145 120.586 120.400 0.069 0.000 2.219 321 D HA -0.118 4.455 4.640 -0.111 0.000 0.205 321 D C 2.061 178.418 176.300 0.095 0.000 0.970 321 D CA 1.300 55.342 54.000 0.070 0.000 0.851 321 D CB 0.060 40.890 40.800 0.051 0.000 0.943 321 D HN 0.299 nan 8.370 nan 0.000 0.488 322 A N 0.554 123.446 122.820 0.120 0.000 2.169 322 A HA -0.049 4.204 4.320 -0.111 0.000 0.212 322 A C 0.954 178.729 177.584 0.318 0.000 1.153 322 A CA 0.163 52.309 52.037 0.181 0.000 0.756 322 A CB -0.024 19.046 19.000 0.116 0.000 0.813 322 A HN -0.060 nan 8.150 nan 0.000 0.471 323 E N 1.603 121.943 120.200 0.232 0.000 2.502 323 E HA 0.092 4.375 4.350 -0.111 0.000 0.261 323 E C -2.122 174.551 176.600 0.122 0.000 0.974 323 E CA -1.017 55.480 56.400 0.162 0.000 0.936 323 E CB 0.331 30.098 29.700 0.112 0.000 0.926 323 E HN 0.365 nan 8.360 nan 0.000 0.459 324 P HA 0.262 nan 4.420 nan 0.000 0.276 324 P C -2.398 174.884 177.300 -0.031 0.000 1.252 324 P CA -1.249 61.871 63.100 0.033 0.000 0.802 324 P CB -0.264 31.434 31.700 -0.003 0.000 1.035 325 P HA 0.290 nan 4.420 nan 0.000 0.274 325 P C -0.215 177.005 177.300 -0.133 0.000 1.237 325 P CA -0.115 62.909 63.100 -0.127 0.000 0.793 325 P CB 0.646 32.218 31.700 -0.213 0.000 0.977 326 I N 1.932 122.448 120.570 -0.089 0.000 2.337 326 I HA 0.145 4.248 4.170 -0.111 0.000 0.291 326 I C 0.758 176.787 176.117 -0.147 0.000 1.046 326 I CA -0.465 60.764 61.300 -0.117 0.000 1.324 326 I CB 0.182 38.104 38.000 -0.131 0.000 1.409 326 I HN 0.092 nan 8.210 nan 0.000 0.494 327 L N 6.584 127.736 121.223 -0.118 0.000 2.421 327 L HA 0.349 4.622 4.340 -0.111 0.000 0.263 327 L C -0.545 176.267 176.870 -0.097 0.000 1.122 327 L CA -0.551 54.268 54.840 -0.035 0.000 0.804 327 L CB 0.525 42.600 42.059 0.028 0.000 1.150 327 L HN 0.397 nan 8.230 nan 0.000 0.457 328 Y N -0.211 120.115 120.300 0.042 0.000 2.453 328 Y HA 0.235 4.719 4.550 -0.110 0.000 0.326 328 Y C 0.677 176.626 175.900 0.080 0.000 1.186 328 Y CA -0.003 58.133 58.100 0.060 0.000 1.200 328 Y CB 1.906 40.397 38.460 0.052 0.000 1.247 328 Y HN 0.497 nan 8.280 nan 0.000 0.482 329 S N 0.964 116.823 115.700 0.265 0.000 2.632 329 S HA 0.073 4.476 4.470 -0.111 0.000 0.271 329 S C 0.748 175.483 174.600 0.224 0.000 1.260 329 S CA -0.771 57.561 58.200 0.219 0.000 1.010 329 S CB 0.575 63.910 63.200 0.225 0.000 0.965 329 S HN 0.775 nan 8.310 nan 0.000 0.534 330 E N 2.854 123.164 120.200 0.183 0.000 2.476 330 E HA -0.081 4.202 4.350 -0.111 0.000 0.191 330 E C -0.218 176.482 176.600 0.166 0.000 1.064 330 E CA -0.235 56.250 56.400 0.142 0.000 0.866 330 E CB -0.453 29.310 29.700 0.104 0.000 0.952 330 E HN 0.679 nan 8.360 nan 0.000 0.492 331 Y N 3.095 123.443 120.300 0.081 0.000 2.805 331 Y HA -0.042 4.444 4.550 -0.107 0.000 0.331 331 Y C -0.349 175.562 175.900 0.018 0.000 1.241 331 Y CA -0.471 57.669 58.100 0.067 0.000 1.546 331 Y CB 0.321 38.854 38.460 0.121 0.000 1.248 331 Y HN -0.111 nan 8.280 nan 0.000 0.559 332 D N 9.204 129.379 120.400 -0.375 0.000 2.380 332 D HA 0.232 4.806 4.640 -0.111 0.000 0.230 332 D C -2.014 173.689 176.300 -0.995 0.000 1.154 332 D CA -2.487 51.210 54.000 -0.504 0.000 0.859 332 D CB 1.212 41.875 40.800 -0.228 0.000 1.045 332 D HN 0.387 nan 8.370 nan 0.000 0.495 333 P HA -0.061 nan 4.420 nan 0.000 0.237 333 P C 0.866 177.930 177.300 -0.394 0.000 1.178 333 P CA 0.649 63.232 63.100 -0.862 0.000 0.766 333 P CB -0.018 31.429 31.700 -0.422 0.000 0.876 334 T N -4.290 110.076 114.554 -0.314 0.000 3.100 334 T HA 0.147 4.430 4.350 -0.111 0.000 0.253 334 T C 0.965 175.574 174.700 -0.153 0.000 1.118 334 T CA -0.074 61.918 62.100 -0.179 0.000 1.058 334 T CB -0.075 68.713 68.868 -0.135 0.000 0.953 334 T HN -0.137 nan 8.240 nan 0.000 0.515 335 R N 2.549 122.931 120.500 -0.197 0.000 2.494 335 R HA 0.495 4.769 4.340 -0.111 0.000 0.305 335 R C -2.784 173.418 176.300 -0.164 0.000 0.959 335 R CA -2.652 53.366 56.100 -0.137 0.000 0.864 335 R CB 1.049 31.286 30.300 -0.105 0.000 1.159 335 R HN 0.249 nan 8.270 nan 0.000 0.446 336 P HA 0.087 nan 4.420 nan 0.000 0.269 336 P C -0.400 176.834 177.300 -0.111 0.000 1.215 336 P CA -0.054 62.980 63.100 -0.110 0.000 0.780 336 P CB 0.355 32.044 31.700 -0.018 0.000 0.898 337 F N 0.504 120.492 119.950 0.063 0.000 2.418 337 F HA 0.227 4.691 4.527 -0.104 0.000 0.341 337 F C 1.635 177.436 175.800 0.002 0.000 1.120 337 F CA 0.472 58.484 58.000 0.019 0.000 1.232 337 F CB 0.400 39.376 39.000 -0.041 0.000 1.175 337 F HN 0.285 nan 8.300 nan 0.000 0.569 338 S N 0.558 116.383 115.700 0.208 0.000 2.689 338 S HA 0.330 4.734 4.470 -0.111 0.000 0.306 338 S C 0.825 175.467 174.600 0.070 0.000 1.104 338 S CA -0.712 57.551 58.200 0.104 0.000 0.973 338 S CB 1.592 64.831 63.200 0.065 0.000 1.121 338 S HN 0.752 nan 8.310 nan 0.000 0.523 339 E N 0.639 120.852 120.200 0.021 0.000 2.085 339 E HA -0.184 4.099 4.350 -0.111 0.000 0.194 339 E C 2.031 178.625 176.600 -0.010 0.000 0.994 339 E CA 1.466 57.857 56.400 -0.015 0.000 0.801 339 E CB -0.546 29.141 29.700 -0.022 0.000 0.743 339 E HN 0.777 nan 8.360 nan 0.000 0.453 340 A N 0.804 123.628 122.820 0.007 0.000 1.873 340 A HA -0.191 4.062 4.320 -0.111 0.000 0.215 340 A C 2.372 179.971 177.584 0.025 0.000 1.186 340 A CA 2.125 54.166 52.037 0.007 0.000 0.616 340 A CB -0.845 18.160 19.000 0.009 0.000 0.823 340 A HN 0.462 nan 8.150 nan 0.000 0.442 341 S N -0.843 114.893 115.700 0.060 0.000 2.383 341 S HA -0.202 4.201 4.470 -0.111 0.000 0.227 341 S C 2.005 176.670 174.600 0.109 0.000 1.026 341 S CA 1.883 60.143 58.200 0.100 0.000 0.981 341 S CB -0.488 62.798 63.200 0.144 0.000 0.818 341 S HN 0.446 nan 8.310 nan 0.000 0.472 342 M N 1.347 120.993 119.600 0.077 0.000 2.067 342 M HA 0.104 4.517 4.480 -0.111 0.000 0.260 342 M C 2.121 178.356 176.300 -0.110 0.000 1.069 342 M CA 1.713 56.966 55.300 -0.077 0.000 1.117 342 M CB -0.669 31.788 32.600 -0.239 0.000 1.334 342 M HN 0.211 nan 8.290 nan 0.000 0.407 343 M N -0.122 119.436 119.600 -0.070 0.000 2.159 343 M HA -0.039 4.374 4.480 -0.111 0.000 0.263 343 M C 2.251 178.534 176.300 -0.029 0.000 1.063 343 M CA 1.691 56.959 55.300 -0.053 0.000 1.110 343 M CB -2.169 30.409 32.600 -0.038 0.000 1.374 343 M HN 0.516 nan 8.290 nan 0.000 0.411 344 G N 0.321 109.117 108.800 -0.006 0.000 2.459 344 G HA2 -0.204 3.690 3.960 -0.111 0.000 0.217 344 G HA3 -0.204 3.690 3.960 -0.111 0.000 0.217 344 G C 1.658 176.570 174.900 0.019 0.000 1.183 344 G CA 0.694 45.803 45.100 0.015 0.000 0.776 344 G HN 0.425 nan 8.290 nan 0.000 0.552 345 L N -0.113 121.123 121.223 0.021 0.000 2.046 345 L HA -0.001 4.272 4.340 -0.111 0.000 0.208 345 L C 2.939 179.796 176.870 -0.022 0.000 1.077 345 L CA 0.545 55.401 54.840 0.028 0.000 0.747 345 L CB -0.383 41.703 42.059 0.044 0.000 0.896 345 L HN 0.185 nan 8.230 nan 0.000 0.432 346 L N -0.565 120.602 121.223 -0.093 0.000 2.056 346 L HA -0.156 4.117 4.340 -0.111 0.000 0.207 346 L C 2.796 179.663 176.870 -0.005 0.000 1.078 346 L CA 1.839 56.600 54.840 -0.132 0.000 0.749 346 L CB -0.865 41.056 42.059 -0.230 0.000 0.901 346 L HN 0.460 nan 8.230 nan 0.000 0.433 347 T N -3.817 110.746 114.554 0.014 0.000 2.942 347 T HA -0.136 4.147 4.350 -0.111 0.000 0.265 347 T C 1.745 176.475 174.700 0.050 0.000 1.062 347 T CA 0.900 63.029 62.100 0.049 0.000 1.139 347 T CB -0.387 68.503 68.868 0.036 0.000 0.883 347 T HN 0.247 nan 8.240 nan 0.000 0.468 348 N N 1.291 120.017 118.700 0.043 0.000 2.084 348 N HA -0.095 4.579 4.740 -0.111 0.000 0.190 348 N C 1.956 177.508 175.510 0.070 0.000 1.030 348 N CA 1.295 54.376 53.050 0.052 0.000 0.849 348 N CB -0.408 38.113 38.487 0.055 0.000 1.012 348 N HN 0.343 nan 8.380 nan 0.000 0.423 349 L N 1.603 122.873 121.223 0.078 0.000 1.989 349 L HA -0.082 4.191 4.340 -0.111 0.000 0.211 349 L C 2.473 179.413 176.870 0.116 0.000 1.071 349 L CA 2.206 57.106 54.840 0.101 0.000 0.749 349 L CB -1.224 40.899 42.059 0.105 0.000 0.890 349 L HN 0.225 nan 8.230 nan 0.000 0.431 350 A N -0.677 122.220 122.820 0.127 0.000 1.892 350 A HA -0.345 3.909 4.320 -0.111 0.000 0.218 350 A C 2.095 179.745 177.584 0.111 0.000 1.188 350 A CA 2.183 54.316 52.037 0.160 0.000 0.631 350 A CB -1.253 17.875 19.000 0.215 0.000 0.822 350 A HN 0.660 nan 8.150 nan 0.000 0.447 351 D N -1.006 119.434 120.400 0.066 0.000 2.104 351 D HA -0.180 4.393 4.640 -0.111 0.000 0.194 351 D C 2.153 178.482 176.300 0.048 0.000 0.994 351 D CA 1.648 55.663 54.000 0.024 0.000 0.830 351 D CB -0.130 40.678 40.800 0.012 0.000 0.959 351 D HN 0.454 nan 8.370 nan 0.000 0.452 352 R N -0.057 120.493 120.500 0.082 0.000 2.092 352 R HA -0.041 4.233 4.340 -0.111 0.000 0.231 352 R C 2.401 178.812 176.300 0.186 0.000 1.119 352 R CA 1.213 57.384 56.100 0.119 0.000 0.970 352 R CB -0.171 30.211 30.300 0.137 0.000 0.864 352 R HN 0.399 nan 8.270 nan 0.000 0.440 353 E N 0.716 121.017 120.200 0.168 0.000 2.150 353 E HA -0.161 4.122 4.350 -0.111 0.000 0.193 353 E C 2.042 178.742 176.600 0.167 0.000 0.985 353 E CA 0.777 57.286 56.400 0.182 0.000 0.814 353 E CB -0.048 29.732 29.700 0.133 0.000 0.752 353 E HN 0.294 nan 8.360 nan 0.000 0.466 354 L N 0.550 121.844 121.223 0.118 0.000 2.079 354 L HA -0.213 4.061 4.340 -0.111 0.000 0.210 354 L C 2.431 179.341 176.870 0.066 0.000 1.081 354 L CA 0.803 55.693 54.840 0.082 0.000 0.752 354 L CB -0.323 41.731 42.059 -0.007 0.000 0.896 354 L HN 0.060 nan 8.230 nan 0.000 0.433 355 V N -1.017 118.915 119.914 0.029 0.000 2.343 355 V HA -0.312 3.741 4.120 -0.111 0.000 0.247 355 V C 2.427 178.485 176.094 -0.059 0.000 1.051 355 V CA 1.681 63.951 62.300 -0.050 0.000 1.036 355 V CB -0.805 30.937 31.823 -0.135 0.000 0.654 355 V HN 0.483 nan 8.190 nan 0.000 0.451 356 H N -1.141 117.972 119.070 0.073 0.000 2.428 356 H HA -0.048 4.440 4.556 -0.113 0.000 0.296 356 H C 2.239 177.646 175.328 0.132 0.000 1.062 356 H CA 1.740 57.842 56.048 0.091 0.000 1.350 356 H CB -0.089 29.717 29.762 0.073 0.000 1.403 356 H HN 0.374 nan 8.280 nan 0.000 0.533 357 M N 0.659 120.398 119.600 0.231 0.000 2.108 357 M HA -0.165 4.249 4.480 -0.111 0.000 0.261 357 M C 2.056 178.538 176.300 0.304 0.000 1.066 357 M CA 1.498 56.953 55.300 0.259 0.000 1.107 357 M CB -0.134 32.582 32.600 0.193 0.000 1.356 357 M HN 0.109 nan 8.290 nan 0.000 0.406 358 I N 0.506 121.181 120.570 0.174 0.000 2.208 358 I HA -0.367 3.737 4.170 -0.111 0.000 0.245 358 I C 1.827 178.003 176.117 0.098 0.000 1.097 358 I CA 1.759 63.128 61.300 0.115 0.000 1.363 358 I CB -0.656 37.390 38.000 0.077 0.000 1.051 358 I HN 0.456 nan 8.210 nan 0.000 0.413 359 N N -0.394 118.379 118.700 0.123 0.000 2.142 359 N HA -0.249 4.424 4.740 -0.111 0.000 0.186 359 N C 1.713 177.301 175.510 0.130 0.000 1.023 359 N CA 1.300 54.419 53.050 0.114 0.000 0.852 359 N CB -0.268 38.296 38.487 0.130 0.000 0.998 359 N HN 0.431 nan 8.380 nan 0.000 0.424 360 W N 2.307 123.606 121.300 -0.002 0.000 2.355 360 W HA -0.115 4.478 4.660 -0.112 0.000 0.309 360 W C 2.370 178.816 176.519 -0.120 0.000 1.206 360 W CA 1.697 59.020 57.345 -0.037 0.000 1.284 360 W CB -0.444 29.000 29.460 -0.027 0.000 1.145 360 W HN -0.009 nan 8.180 nan 0.000 0.502 361 A N 0.917 123.488 122.820 -0.416 0.000 1.908 361 A HA -0.244 4.009 4.320 -0.111 0.000 0.218 361 A C 1.992 179.112 177.584 -0.774 0.000 1.181 361 A CA 2.082 53.464 52.037 -1.091 0.000 0.627 361 A CB -0.862 17.556 19.000 -0.970 0.000 0.818 361 A HN 0.408 nan 8.150 nan 0.000 0.445 362 K N -0.790 119.456 120.400 -0.257 0.000 2.280 362 K HA -0.089 4.164 4.320 -0.111 0.000 0.202 362 K C 1.705 178.275 176.600 -0.049 0.000 1.047 362 K CA 1.149 57.447 56.287 0.019 0.000 0.942 362 K CB -0.106 32.436 32.500 0.069 0.000 0.739 362 K HN 0.429 nan 8.250 nan 0.000 0.457 363 R N 0.379 120.771 120.500 -0.181 0.000 2.334 363 R HA 0.107 4.380 4.340 -0.111 0.000 0.216 363 R C -0.068 176.093 176.300 -0.232 0.000 0.905 363 R CA -0.110 55.901 56.100 -0.148 0.000 1.064 363 R CB 0.617 30.865 30.300 -0.086 0.000 1.046 363 R HN -0.116 nan 8.270 nan 0.000 0.508 364 V N 4.159 123.828 119.914 -0.409 0.000 2.439 364 V HA 0.105 4.158 4.120 -0.111 0.000 0.271 364 V C -2.084 173.928 176.094 -0.138 0.000 1.040 364 V CA -1.667 60.403 62.300 -0.383 0.000 1.002 364 V CB 0.745 32.170 31.823 -0.662 0.000 1.000 364 V HN -0.031 nan 8.190 nan 0.000 0.477 365 P HA 0.158 nan 4.420 nan 0.000 0.261 365 P C 1.032 178.339 177.300 0.011 0.000 1.183 365 P CA 1.563 64.648 63.100 -0.025 0.000 0.761 365 P CB 0.476 32.158 31.700 -0.031 0.000 0.785 366 G N 2.576 111.419 108.800 0.071 0.000 2.284 366 G HA2 -0.369 3.525 3.960 -0.111 0.000 0.230 366 G HA3 -0.369 3.525 3.960 -0.111 0.000 0.230 366 G C 0.913 175.924 174.900 0.185 0.000 1.021 366 G CA 0.171 45.361 45.100 0.150 0.000 0.619 366 G HN 0.501 nan 8.290 nan 0.000 0.510 367 F N 1.306 121.242 119.950 -0.024 0.000 2.134 367 F HA 0.136 4.595 4.527 -0.113 0.000 0.299 367 F C 2.561 178.356 175.800 -0.008 0.000 1.097 367 F CA 2.472 60.451 58.000 -0.034 0.000 1.264 367 F CB -0.059 38.867 39.000 -0.124 0.000 1.001 367 F HN 0.181 nan 8.300 nan 0.000 0.479 368 V N 0.162 120.121 119.914 0.075 0.000 3.078 368 V HA -0.204 3.850 4.120 -0.111 0.000 0.265 368 V C 1.395 177.443 176.094 -0.076 0.000 1.122 368 V CA 2.071 64.365 62.300 -0.010 0.000 1.141 368 V CB -0.664 31.182 31.823 0.039 0.000 0.735 368 V HN 0.297 nan 8.190 nan 0.000 0.498 369 D N 0.153 120.517 120.400 -0.059 0.000 2.269 369 D HA 0.033 4.606 4.640 -0.111 0.000 0.208 369 D C 0.923 177.113 176.300 -0.183 0.000 0.963 369 D CA 0.559 54.482 54.000 -0.128 0.000 0.864 369 D CB -0.083 40.609 40.800 -0.180 0.000 0.936 369 D HN 0.409 nan 8.370 nan 0.000 0.505 370 L N 1.034 122.141 121.223 -0.194 0.000 2.453 370 L HA 0.149 4.422 4.340 -0.111 0.000 0.261 370 L C 1.206 177.955 176.870 -0.202 0.000 1.179 370 L CA -0.618 54.089 54.840 -0.223 0.000 0.813 370 L CB 0.382 42.265 42.059 -0.293 0.000 1.110 370 L HN -0.062 nan 8.230 nan 0.000 0.466 371 T N -1.165 113.291 114.554 -0.163 0.000 2.903 371 T HA 0.022 4.306 4.350 -0.111 0.000 0.314 371 T C 1.069 175.720 174.700 -0.081 0.000 1.078 371 T CA -0.623 61.421 62.100 -0.094 0.000 1.114 371 T CB 0.750 69.586 68.868 -0.053 0.000 0.987 371 T HN 0.475 nan 8.240 nan 0.000 0.548 372 L N 1.474 122.674 121.223 -0.038 0.000 2.021 372 L HA -0.185 4.089 4.340 -0.111 0.000 0.215 372 L C 2.692 179.524 176.870 -0.064 0.000 1.074 372 L CA 1.963 56.766 54.840 -0.061 0.000 0.760 372 L CB -1.173 40.849 42.059 -0.062 0.000 0.889 372 L HN 0.822 nan 8.230 nan 0.000 0.433 373 H N -1.061 118.008 119.070 -0.002 0.000 2.387 373 H HA -0.127 4.362 4.556 -0.112 0.000 0.299 373 H C 1.774 177.171 175.328 0.116 0.000 1.090 373 H CA 1.589 57.665 56.048 0.048 0.000 1.332 373 H CB 0.031 29.811 29.762 0.029 0.000 1.386 373 H HN 0.423 nan 8.280 nan 0.000 0.516 374 D N 0.641 121.137 120.400 0.160 0.000 2.144 374 D HA -0.102 4.471 4.640 -0.111 0.000 0.200 374 D C 2.285 178.725 176.300 0.233 0.000 0.978 374 D CA 0.724 54.868 54.000 0.239 0.000 0.833 374 D CB -0.192 40.534 40.800 -0.123 0.000 0.961 374 D HN 0.459 nan 8.370 nan 0.000 0.470 375 Q N 0.121 119.903 119.800 -0.029 0.000 2.084 375 Q HA -0.099 4.174 4.340 -0.111 0.000 0.202 375 Q C 2.324 178.453 176.000 0.215 0.000 0.978 375 Q CA 0.854 56.589 55.803 -0.112 0.000 0.844 375 Q CB -0.006 28.561 28.738 -0.285 0.000 0.898 375 Q HN 0.156 nan 8.270 nan 0.000 0.426 376 V N 0.623 120.626 119.914 0.148 0.000 2.295 376 V HA -0.294 3.759 4.120 -0.111 0.000 0.246 376 V C 2.334 178.546 176.094 0.195 0.000 1.049 376 V CA 2.055 64.441 62.300 0.143 0.000 1.024 376 V CB -0.772 31.076 31.823 0.042 0.000 0.648 376 V HN 0.536 nan 8.190 nan 0.000 0.447 377 H N -0.132 119.031 119.070 0.154 0.000 2.319 377 H HA -0.144 4.349 4.556 -0.104 0.000 0.299 377 H C 2.265 177.644 175.328 0.085 0.000 1.092 377 H CA 2.088 58.204 56.048 0.113 0.000 1.302 377 H CB -0.017 29.828 29.762 0.138 0.000 1.373 377 H HN 0.338 nan 8.280 nan 0.000 0.497 378 L N 0.294 121.606 121.223 0.148 0.000 2.017 378 L HA -0.212 4.061 4.340 -0.111 0.000 0.208 378 L C 3.001 179.949 176.870 0.131 0.000 1.073 378 L CA 0.887 55.794 54.840 0.110 0.000 0.745 378 L CB -0.443 41.826 42.059 0.349 0.000 0.894 378 L HN 0.242 nan 8.230 nan 0.000 0.432 379 L N -0.615 120.748 121.223 0.233 0.000 2.056 379 L HA -0.130 4.143 4.340 -0.111 0.000 0.207 379 L C 1.464 178.494 176.870 0.267 0.000 1.078 379 L CA 0.665 55.650 54.840 0.241 0.000 0.749 379 L CB -0.284 41.919 42.059 0.240 0.000 0.901 379 L HN 0.264 nan 8.230 nan 0.000 0.433 383 W N 0.218 121.561 121.300 0.072 0.000 2.321 383 W HA -0.172 4.456 4.660 -0.053 0.000 0.306 383 W C 1.143 177.673 176.519 0.018 0.000 1.217 383 W CA 1.648 59.025 57.345 0.053 0.000 1.257 383 W CB -1.089 28.409 29.460 0.063 0.000 1.145 383 W HN 0.329 nan 8.180 nan 0.000 0.509 384 L N 1.843 122.458 121.223 -1.013 0.000 2.109 384 L HA -0.062 4.211 4.340 -0.111 0.000 0.207 384 L C 2.631 179.261 176.870 -0.400 0.000 1.086 384 L CA 2.004 56.290 54.840 -0.925 0.000 0.760 384 L CB -0.954 40.298 42.059 -1.344 0.000 0.910 384 L HN -0.021 nan 8.230 nan 0.000 0.437 385 E N -0.334 119.679 120.200 -0.311 0.000 2.085 385 E HA -0.264 4.020 4.350 -0.111 0.000 0.194 385 E C 2.236 178.779 176.600 -0.095 0.000 0.994 385 E CA 1.827 58.129 56.400 -0.163 0.000 0.801 385 E CB -0.258 29.377 29.700 -0.108 0.000 0.743 385 E HN 0.550 nan 8.360 nan 0.000 0.453 386 I N 0.944 121.470 120.570 -0.072 0.000 2.202 386 I HA -0.271 3.832 4.170 -0.111 0.000 0.242 386 I C 2.388 178.467 176.117 -0.063 0.000 1.091 386 I CA 0.902 62.162 61.300 -0.067 0.000 1.368 386 I CB -0.193 37.780 38.000 -0.044 0.000 1.058 386 I HN 0.094 nan 8.210 nan 0.000 0.410 387 L N -0.282 120.926 121.223 -0.025 0.000 2.042 387 L HA -0.259 4.014 4.340 -0.111 0.000 0.210 387 L C 2.649 179.499 176.870 -0.034 0.000 1.076 387 L CA 1.580 56.422 54.840 0.003 0.000 0.749 387 L CB -0.452 41.653 42.059 0.077 0.000 0.893 387 L HN 0.297 nan 8.230 nan 0.000 0.432 388 M N -0.837 118.720 119.600 -0.072 0.000 2.132 388 M HA -0.226 4.187 4.480 -0.111 0.000 0.263 388 M C 2.378 178.649 176.300 -0.048 0.000 1.065 388 M CA 1.725 56.966 55.300 -0.098 0.000 1.122 388 M CB -0.266 32.255 32.600 -0.132 0.000 1.365 388 M HN 0.220 nan 8.290 nan 0.000 0.411 389 I N 0.204 120.794 120.570 0.032 0.000 2.286 389 I HA -0.191 3.913 4.170 -0.111 0.000 0.248 389 I C 2.227 178.547 176.117 0.339 0.000 1.115 389 I CA 1.443 62.864 61.300 0.202 0.000 1.392 389 I CB -0.366 37.778 38.000 0.240 0.000 1.065 389 I HN 0.290 nan 8.210 nan 0.000 0.418 390 G N 1.015 109.954 108.800 0.231 0.000 2.459 390 G HA2 -0.325 3.569 3.960 -0.111 0.000 0.217 390 G HA3 -0.325 3.569 3.960 -0.111 0.000 0.217 390 G C 1.562 176.492 174.900 0.051 0.000 1.183 390 G CA 1.040 46.270 45.100 0.217 0.000 0.776 390 G HN 0.407 nan 8.290 nan 0.000 0.552 391 L N 0.772 121.951 121.223 -0.072 0.000 2.042 391 L HA -0.039 4.235 4.340 -0.111 0.000 0.210 391 L C 2.897 179.620 176.870 -0.244 0.000 1.076 391 L CA 1.566 56.257 54.840 -0.248 0.000 0.749 391 L CB -0.560 41.250 42.059 -0.415 0.000 0.893 391 L HN 0.086 nan 8.230 nan 0.000 0.432 392 V N -0.748 119.063 119.914 -0.171 0.000 2.343 392 V HA -0.310 3.744 4.120 -0.111 0.000 0.247 392 V C 2.185 178.242 176.094 -0.062 0.000 1.051 392 V CA 2.131 64.304 62.300 -0.211 0.000 1.036 392 V CB -0.955 30.663 31.823 -0.341 0.000 0.654 392 V HN 0.766 nan 8.190 nan 0.000 0.451 393 W N 1.372 122.600 121.300 -0.119 0.000 2.355 393 W HA -0.197 4.393 4.660 -0.116 0.000 0.309 393 W C 2.582 178.949 176.519 -0.252 0.000 1.206 393 W CA 1.672 58.879 57.345 -0.229 0.000 1.284 393 W CB -0.258 28.656 29.460 -0.909 0.000 1.145 393 W HN 0.165 nan 8.180 nan 0.000 0.502 394 R N 0.221 120.507 120.500 -0.357 0.000 2.127 394 R HA -0.121 4.152 4.340 -0.111 0.000 0.238 394 R C 2.133 178.261 176.300 -0.286 0.000 1.134 394 R CA 1.857 57.723 56.100 -0.391 0.000 0.975 394 R CB -0.639 29.525 30.300 -0.227 0.000 0.865 394 R HN 0.058 nan 8.270 nan 0.000 0.447 395 S N 0.483 116.039 115.700 -0.240 0.000 2.593 395 S HA 0.085 4.488 4.470 -0.111 0.000 0.217 395 S C 1.608 176.122 174.600 -0.144 0.000 0.966 395 S CA 0.096 58.211 58.200 -0.142 0.000 0.914 395 S CB 0.119 63.184 63.200 -0.226 0.000 0.776 395 S HN 0.225 nan 8.310 nan 0.000 0.523 396 M N 1.296 120.748 119.600 -0.247 0.000 2.088 396 M HA -0.135 4.278 4.480 -0.111 0.000 0.256 396 M C 1.105 177.263 176.300 -0.236 0.000 1.071 396 M CA 1.474 56.641 55.300 -0.221 0.000 1.097 396 M CB -0.245 32.171 32.600 -0.307 0.000 1.315 396 M HN 0.125 nan 8.290 nan 0.000 0.406 397 E N -0.497 119.483 120.200 -0.367 0.000 2.368 397 E HA 0.062 4.345 4.350 -0.111 0.000 0.188 397 E C -0.378 175.867 176.600 -0.592 0.000 1.061 397 E CA 0.379 56.515 56.400 -0.439 0.000 0.933 397 E CB -0.263 29.145 29.700 -0.487 0.000 1.091 397 E HN 0.475 nan 8.360 nan 0.000 0.458 398 H N 0.217 119.200 119.070 -0.146 0.000 2.348 398 H HA 0.266 4.755 4.556 -0.112 0.000 0.232 398 H C -2.355 172.912 175.328 -0.103 0.000 1.419 398 H CA -2.195 53.783 56.048 -0.116 0.000 1.416 398 H CB 0.475 30.161 29.762 -0.127 0.000 1.510 398 H HN -0.066 nan 8.280 nan 0.000 0.507 399 P HA -0.014 nan 4.420 nan 0.000 0.262 399 P C 1.221 178.516 177.300 -0.008 0.000 1.182 399 P CA 1.292 64.376 63.100 -0.026 0.000 0.761 399 P CB 0.589 32.270 31.700 -0.032 0.000 0.795 400 G N 1.694 110.481 108.800 -0.022 0.000 2.184 400 G HA2 -0.259 3.635 3.960 -0.111 0.000 0.264 400 G HA3 -0.259 3.635 3.960 -0.111 0.000 0.264 400 G C -0.024 174.870 174.900 -0.012 0.000 0.975 400 G CA 0.125 45.218 45.100 -0.011 0.000 0.642 400 G HN 0.569 nan 8.290 nan 0.000 0.536 401 K N -0.709 119.672 120.400 -0.030 0.000 2.395 401 K HA 0.771 5.024 4.320 -0.111 0.000 0.247 401 K C -0.608 175.904 176.600 -0.146 0.000 0.973 401 K CA -0.968 55.285 56.287 -0.056 0.000 0.828 401 K CB 2.129 34.605 32.500 -0.039 0.000 1.272 401 K HN 0.073 nan 8.250 nan 0.000 0.439 402 L N 2.669 123.765 121.223 -0.211 0.000 2.319 402 L HA 0.337 4.610 4.340 -0.111 0.000 0.281 402 L C -0.768 175.907 176.870 -0.325 0.000 1.005 402 L CA -0.933 53.672 54.840 -0.391 0.000 0.828 402 L CB 1.281 42.932 42.059 -0.680 0.000 1.227 402 L HN 0.352 nan 8.230 nan 0.000 0.415 403 L N 3.526 124.536 121.223 -0.354 0.000 2.387 403 L HA 0.239 4.513 4.340 -0.111 0.000 0.267 403 L C 0.555 177.268 176.870 -0.261 0.000 1.197 403 L CA 0.495 55.170 54.840 -0.276 0.000 1.070 403 L CB -0.273 41.606 42.059 -0.300 0.000 1.349 403 L HN 0.406 nan 8.230 nan 0.000 0.422 404 F N 2.222 122.067 119.950 -0.174 0.000 2.134 404 F HA 0.046 4.497 4.527 -0.127 0.000 0.299 404 F C 1.486 177.220 175.800 -0.111 0.000 1.097 404 F CA 1.221 59.142 58.000 -0.131 0.000 1.264 404 F CB -0.145 38.790 39.000 -0.109 0.000 1.001 404 F HN 0.542 nan 8.300 nan 0.000 0.479 405 A N -1.746 121.113 122.820 0.064 0.000 2.594 405 A HA 0.521 4.775 4.320 -0.111 0.000 0.291 405 A C -2.064 175.456 177.584 -0.107 0.000 1.105 405 A CA -1.179 50.822 52.037 -0.059 0.000 0.694 405 A CB 0.490 19.488 19.000 -0.004 0.000 1.291 405 A HN -0.157 nan 8.150 nan 0.000 0.410 406 P HA -0.141 nan 4.420 nan 0.000 0.217 406 P C 0.707 178.014 177.300 0.012 0.000 1.148 406 P CA 1.854 64.860 63.100 -0.157 0.000 0.828 406 P CB 0.080 31.615 31.700 -0.274 0.000 0.783 407 N N -1.270 117.499 118.700 0.115 0.000 2.235 407 N HA 0.065 4.738 4.740 -0.111 0.000 0.209 407 N C -0.117 175.549 175.510 0.260 0.000 1.122 407 N CA 0.035 53.220 53.050 0.224 0.000 0.845 407 N CB -0.250 38.431 38.487 0.323 0.000 1.004 407 N HN 0.083 nan 8.380 nan 0.000 0.499 408 L N 0.962 122.282 121.223 0.162 0.000 2.488 408 L HA 0.476 4.749 4.340 -0.111 0.000 0.250 408 L C -1.593 175.332 176.870 0.091 0.000 1.280 408 L CA -0.801 54.124 54.840 0.142 0.000 0.929 408 L CB 0.948 43.072 42.059 0.109 0.000 1.200 408 L HN 0.052 nan 8.230 nan 0.000 0.495 409 L N 4.035 125.294 121.223 0.061 0.000 2.276 409 L HA 0.603 4.876 4.340 -0.111 0.000 0.286 409 L C -1.280 175.610 176.870 0.034 0.000 1.024 409 L CA -0.089 54.743 54.840 -0.013 0.000 0.826 409 L CB 1.087 43.078 42.059 -0.115 0.000 1.211 409 L HN 0.375 nan 8.230 nan 0.000 0.422 410 L N 4.308 125.564 121.223 0.055 0.000 2.317 410 L HA 0.507 4.780 4.340 -0.111 0.000 0.281 410 L C -0.172 176.750 176.870 0.088 0.000 1.024 410 L CA -0.856 54.037 54.840 0.088 0.000 0.810 410 L CB 1.551 43.703 42.059 0.156 0.000 1.240 410 L HN 0.512 nan 8.230 nan 0.000 0.427 411 D N 1.473 121.933 120.400 0.100 0.000 2.344 411 D HA 0.051 4.624 4.640 -0.111 0.000 0.244 411 D C 0.974 177.375 176.300 0.168 0.000 1.134 411 D CA -0.296 53.760 54.000 0.094 0.000 0.930 411 D CB 1.452 42.296 40.800 0.072 0.000 1.175 411 D HN 0.500 nan 8.370 nan 0.000 0.437 412 R N 1.545 122.131 120.500 0.143 0.000 2.113 412 R HA -0.241 4.032 4.340 -0.111 0.000 0.244 412 R C 1.068 177.441 176.300 0.122 0.000 1.142 412 R CA 1.847 58.061 56.100 0.191 0.000 0.953 412 R CB -0.137 30.224 30.300 0.100 0.000 0.860 412 R HN 0.292 nan 8.270 nan 0.000 0.438 413 N N 0.419 119.153 118.700 0.057 0.000 2.381 413 N HA -0.111 4.562 4.740 -0.111 0.000 0.182 413 N C 1.265 176.752 175.510 -0.039 0.000 1.025 413 N CA 1.084 54.136 53.050 0.003 0.000 0.888 413 N CB 0.037 38.532 38.487 0.012 0.000 0.965 413 N HN 0.462 nan 8.380 nan 0.000 0.438 414 Q N -0.765 119.025 119.800 -0.017 0.000 2.436 414 Q HA 0.085 4.358 4.340 -0.111 0.000 0.209 414 Q C 1.858 177.682 176.000 -0.293 0.000 0.965 414 Q CA 0.629 56.373 55.803 -0.099 0.000 0.910 414 Q CB 0.034 28.733 28.738 -0.064 0.000 0.980 414 Q HN 0.406 nan 8.270 nan 0.000 0.491 415 G N 1.280 109.826 108.800 -0.423 0.000 2.448 415 G HA2 -0.169 3.725 3.960 -0.111 0.000 0.219 415 G HA3 -0.169 3.725 3.960 -0.111 0.000 0.219 415 G C 0.565 175.133 174.900 -0.553 0.000 1.127 415 G CA 0.266 44.754 45.100 -1.019 0.000 0.766 415 G HN 0.174 nan 8.290 nan 0.000 0.552 419 E N 2.640 122.834 120.200 -0.010 0.000 2.585 419 E HA 0.331 4.615 4.350 -0.111 0.000 0.252 419 E C 1.292 177.953 176.600 0.101 0.000 0.981 419 E CA 1.429 57.839 56.400 0.016 0.000 0.943 419 E CB 0.447 30.154 29.700 0.012 0.000 0.923 419 E HN 1.513 nan 8.360 nan 0.000 0.486 420 G N 4.168 112.976 108.800 0.013 0.000 2.184 420 G HA2 -0.359 3.534 3.960 -0.111 0.000 0.264 420 G HA3 -0.359 3.534 3.960 -0.111 0.000 0.264 420 G C 0.675 175.419 174.900 -0.262 0.000 0.975 420 G CA 0.590 45.683 45.100 -0.011 0.000 0.642 420 G HN 0.639 nan 8.290 nan 0.000 0.536 421 M N -0.043 119.349 119.600 -0.346 0.000 2.388 421 M HA 0.280 4.693 4.480 -0.111 0.000 0.265 421 M C 2.401 178.441 176.300 -0.432 0.000 1.088 421 M CA 1.705 56.666 55.300 -0.564 0.000 1.134 421 M CB 0.026 32.311 32.600 -0.524 0.000 1.384 421 M HN 0.289 nan 8.290 nan 0.000 0.447 422 V N 0.876 120.581 119.914 -0.347 0.000 2.490 422 V HA -0.266 3.787 4.120 -0.111 0.000 0.250 422 V C 1.597 177.653 176.094 -0.064 0.000 1.061 422 V CA 2.273 64.431 62.300 -0.236 0.000 1.064 422 V CB -0.344 31.378 31.823 -0.169 0.000 0.670 422 V HN 0.523 nan 8.190 nan 0.000 0.461 423 E N 0.156 120.312 120.200 -0.074 0.000 2.110 423 E HA -0.135 4.148 4.350 -0.111 0.000 0.193 423 E C 1.992 178.599 176.600 0.012 0.000 0.988 423 E CA 1.754 58.143 56.400 -0.019 0.000 0.804 423 E CB -0.237 29.448 29.700 -0.026 0.000 0.745 423 E HN 0.653 nan 8.360 nan 0.000 0.458 424 I N -0.283 120.277 120.570 -0.015 0.000 2.286 424 I HA -0.187 3.916 4.170 -0.111 0.000 0.245 424 I C 1.641 177.858 176.117 0.167 0.000 1.104 424 I CA 0.726 62.045 61.300 0.032 0.000 1.397 424 I CB -0.333 37.646 38.000 -0.036 0.000 1.072 424 I HN 0.064 nan 8.210 nan 0.000 0.417 425 F N 1.969 121.877 119.950 -0.070 0.000 2.120 425 F HA -0.253 4.197 4.527 -0.128 0.000 0.300 425 F C 2.336 178.113 175.800 -0.039 0.000 1.095 425 F CA 1.407 59.384 58.000 -0.038 0.000 1.249 425 F CB -0.926 38.056 39.000 -0.029 0.000 0.995 425 F HN 0.142 nan 8.300 nan 0.000 0.480 426 D N -0.453 120.045 120.400 0.162 0.000 2.117 426 D HA -0.190 4.384 4.640 -0.111 0.000 0.197 426 D C 2.455 178.792 176.300 0.061 0.000 0.987 426 D CA 1.247 55.296 54.000 0.082 0.000 0.829 426 D CB -0.368 40.468 40.800 0.060 0.000 0.961 426 D HN 0.258 nan 8.370 nan 0.000 0.460 427 M N -0.175 119.473 119.600 0.080 0.000 2.132 427 M HA -0.093 4.321 4.480 -0.111 0.000 0.263 427 M C 2.297 178.650 176.300 0.088 0.000 1.065 427 M CA 0.912 56.291 55.300 0.132 0.000 1.122 427 M CB -0.175 32.490 32.600 0.109 0.000 1.365 427 M HN -0.006 nan 8.290 nan 0.000 0.411 428 L N 0.018 121.226 121.223 -0.024 0.000 2.046 428 L HA -0.212 4.061 4.340 -0.111 0.000 0.208 428 L C 2.341 179.118 176.870 -0.155 0.000 1.077 428 L CA 1.140 55.902 54.840 -0.130 0.000 0.747 428 L CB -0.601 41.321 42.059 -0.229 0.000 0.896 428 L HN 0.304 nan 8.230 nan 0.000 0.432 429 L N -0.582 120.569 121.223 -0.120 0.000 2.046 429 L HA -0.188 4.085 4.340 -0.111 0.000 0.208 429 L C 2.857 179.670 176.870 -0.094 0.000 1.077 429 L CA 1.130 55.901 54.840 -0.115 0.000 0.747 429 L CB -0.731 41.288 42.059 -0.066 0.000 0.896 429 L HN 0.239 nan 8.230 nan 0.000 0.432 430 A N -0.450 122.337 122.820 -0.055 0.000 1.933 430 A HA -0.194 4.059 4.320 -0.111 0.000 0.218 430 A C 2.357 179.875 177.584 -0.110 0.000 1.175 430 A CA 2.300 54.297 52.037 -0.067 0.000 0.628 430 A CB -0.855 18.111 19.000 -0.057 0.000 0.814 430 A HN 0.406 nan 8.150 nan 0.000 0.444 431 T N -0.790 113.699 114.554 -0.109 0.000 2.777 431 T HA -0.109 4.175 4.350 -0.111 0.000 0.266 431 T C 2.252 176.685 174.700 -0.445 0.000 1.040 431 T CA 1.561 63.523 62.100 -0.230 0.000 1.141 431 T CB -0.311 68.436 68.868 -0.202 0.000 0.868 431 T HN 0.494 nan 8.240 nan 0.000 0.444 432 S N 0.826 116.311 115.700 -0.358 0.000 2.368 432 S HA -0.123 4.280 4.470 -0.111 0.000 0.225 432 S C 2.379 176.905 174.600 -0.124 0.000 1.030 432 S CA 1.508 59.531 58.200 -0.296 0.000 0.999 432 S CB -0.513 62.554 63.200 -0.222 0.000 0.844 432 S HN 0.436 nan 8.310 nan 0.000 0.459 433 S N 1.070 116.711 115.700 -0.099 0.000 2.370 433 S HA -0.108 4.295 4.470 -0.111 0.000 0.226 433 S C 1.908 176.511 174.600 0.006 0.000 1.033 433 S CA 1.513 59.687 58.200 -0.043 0.000 1.011 433 S CB -0.442 62.729 63.200 -0.048 0.000 0.852 433 S HN 0.504 nan 8.310 nan 0.000 0.457 434 R N 1.112 121.614 120.500 0.004 0.000 2.073 434 R HA -0.015 4.259 4.340 -0.111 0.000 0.234 434 R C 1.725 178.172 176.300 0.245 0.000 1.134 434 R CA 1.522 57.673 56.100 0.085 0.000 0.952 434 R CB -1.035 29.302 30.300 0.062 0.000 0.850 434 R HN 0.294 nan 8.270 nan 0.000 0.433 435 F N 0.909 120.873 119.950 0.024 0.000 2.120 435 F HA -0.138 4.324 4.527 -0.108 0.000 0.300 435 F C 2.452 178.270 175.800 0.030 0.000 1.095 435 F CA 1.649 59.682 58.000 0.055 0.000 1.249 435 F CB -0.937 38.115 39.000 0.088 0.000 0.995 435 F HN 0.140 nan 8.300 nan 0.000 0.480 436 R N -0.165 120.453 120.500 0.197 0.000 2.070 436 R HA -0.190 4.083 4.340 -0.111 0.000 0.233 436 R C 2.349 178.681 176.300 0.054 0.000 1.137 436 R CA 1.581 57.724 56.100 0.072 0.000 0.945 436 R CB -0.344 29.962 30.300 0.010 0.000 0.845 436 R HN 0.208 nan 8.270 nan 0.000 0.430 437 M N -0.171 119.463 119.600 0.056 0.000 2.089 437 M HA -0.262 4.152 4.480 -0.111 0.000 0.257 437 M C 2.149 178.473 176.300 0.040 0.000 1.071 437 M CA 1.939 57.262 55.300 0.037 0.000 1.096 437 M CB -0.096 32.526 32.600 0.035 0.000 1.330 437 M HN 0.256 nan 8.290 nan 0.000 0.403 438 M N -1.255 118.383 119.600 0.063 0.000 2.595 438 M HA -0.016 4.398 4.480 -0.111 0.000 0.248 438 M C 0.392 176.710 176.300 0.031 0.000 1.119 438 M CA 0.376 55.702 55.300 0.044 0.000 1.079 438 M CB -0.531 32.099 32.600 0.050 0.000 1.472 438 M HN 0.398 nan 8.290 nan 0.000 0.501 439 N N 2.017 120.742 118.700 0.041 0.000 2.725 439 N HA -0.172 4.502 4.740 -0.111 0.000 0.251 439 N C -0.590 174.948 175.510 0.048 0.000 1.031 439 N CA -0.385 52.687 53.050 0.036 0.000 0.720 439 N CB -0.507 37.990 38.487 0.017 0.000 0.930 439 N HN 0.205 nan 8.380 nan 0.000 0.543 440 L N 1.402 122.659 121.223 0.058 0.000 2.578 440 L HA -0.001 4.272 4.340 -0.111 0.000 0.279 440 L C 0.362 177.329 176.870 0.163 0.000 1.227 440 L CA 0.949 55.803 54.840 0.024 0.000 0.900 440 L CB 0.754 42.727 42.059 -0.143 0.000 1.144 440 L HN 0.177 nan 8.230 nan 0.000 0.496 441 Q N 3.491 123.328 119.800 0.061 0.000 2.227 441 Q HA 0.291 4.564 4.340 -0.111 0.000 0.245 441 Q C 1.051 177.026 176.000 -0.043 0.000 0.926 441 Q CA 0.373 56.231 55.803 0.092 0.000 0.895 441 Q CB 1.366 30.121 28.738 0.028 0.000 1.230 441 Q HN 0.879 nan 8.270 nan 0.000 0.450 442 G N 1.488 110.308 108.800 0.033 0.000 2.442 442 G HA2 -0.284 3.609 3.960 -0.111 0.000 0.219 442 G HA3 -0.284 3.609 3.960 -0.111 0.000 0.219 442 G C 0.971 175.768 174.900 -0.173 0.000 1.141 442 G CA 0.822 45.780 45.100 -0.236 0.000 0.763 442 G HN 0.540 nan 8.290 nan 0.000 0.554 443 E N 0.516 120.674 120.200 -0.070 0.000 2.106 443 E HA -0.005 4.278 4.350 -0.111 0.000 0.192 443 E C 2.421 178.965 176.600 -0.094 0.000 0.984 443 E CA 1.007 57.374 56.400 -0.056 0.000 0.806 443 E CB -0.107 29.585 29.700 -0.013 0.000 0.750 443 E HN 0.594 nan 8.360 nan 0.000 0.458 444 E N -0.222 119.913 120.200 -0.109 0.000 2.047 444 E HA -0.167 4.117 4.350 -0.111 0.000 0.191 444 E C 1.819 178.306 176.600 -0.188 0.000 0.987 444 E CA 0.856 57.181 56.400 -0.126 0.000 0.799 444 E CB -0.237 29.394 29.700 -0.115 0.000 0.752 444 E HN 0.244 nan 8.360 nan 0.000 0.449 445 F N 1.959 121.638 119.950 -0.453 0.000 2.091 445 F HA -0.259 4.198 4.527 -0.116 0.000 0.299 445 F C 2.215 177.794 175.800 -0.367 0.000 1.103 445 F CA 1.750 59.416 58.000 -0.558 0.000 1.228 445 F CB -0.535 37.777 39.000 -1.147 0.000 0.984 445 F HN -0.070 nan 8.300 nan 0.000 0.477 446 V N -1.573 117.982 119.914 -0.597 0.000 2.515 446 V HA -0.233 3.820 4.120 -0.111 0.000 0.250 446 V C 2.390 178.302 176.094 -0.303 0.000 1.058 446 V CA 1.636 63.613 62.300 -0.538 0.000 1.064 446 V CB -1.878 29.819 31.823 -0.211 0.000 0.675 446 V HN 0.544 nan 8.190 nan 0.000 0.461 447 C N 0.364 119.536 119.300 -0.214 0.000 2.432 447 C HA -0.031 4.362 4.460 -0.111 0.000 0.277 447 C C 2.772 177.680 174.990 -0.137 0.000 1.249 447 C CA 1.381 60.322 59.018 -0.128 0.000 1.725 447 C CB -1.250 26.439 27.740 -0.085 0.000 2.028 447 C HN 0.609 nan 8.230 nan 0.000 0.477 448 L N 0.592 121.701 121.223 -0.190 0.000 2.046 448 L HA -0.189 4.085 4.340 -0.111 0.000 0.208 448 L C 2.652 179.434 176.870 -0.147 0.000 1.077 448 L CA 1.639 56.394 54.840 -0.142 0.000 0.747 448 L CB -0.695 41.289 42.059 -0.126 0.000 0.896 448 L HN 0.404 nan 8.230 nan 0.000 0.432 449 K N -0.308 119.908 120.400 -0.306 0.000 2.097 449 K HA -0.142 4.111 4.320 -0.111 0.000 0.206 449 K C 2.263 178.900 176.600 0.063 0.000 1.049 449 K CA 1.483 57.630 56.287 -0.235 0.000 0.933 449 K CB 0.072 32.219 32.500 -0.588 0.000 0.717 449 K HN 0.100 nan 8.250 nan 0.000 0.442 450 S N 0.806 116.556 115.700 0.082 0.000 2.383 450 S HA -0.058 4.345 4.470 -0.111 0.000 0.227 450 S C 1.794 176.412 174.600 0.031 0.000 1.026 450 S CA 1.012 59.269 58.200 0.095 0.000 0.981 450 S CB -0.165 63.036 63.200 0.002 0.000 0.818 450 S HN 0.255 nan 8.310 nan 0.000 0.472 451 I N 1.333 121.904 120.570 0.001 0.000 2.208 451 I HA -0.217 3.886 4.170 -0.111 0.000 0.245 451 I C 1.985 178.109 176.117 0.011 0.000 1.097 451 I CA 1.208 62.508 61.300 0.000 0.000 1.363 451 I CB -0.395 37.599 38.000 -0.009 0.000 1.051 451 I HN 0.265 nan 8.210 nan 0.000 0.413 452 I N 0.108 120.689 120.570 0.019 0.000 2.163 452 I HA -0.327 3.776 4.170 -0.111 0.000 0.243 452 I C 2.551 178.697 176.117 0.049 0.000 1.085 452 I CA 1.327 62.641 61.300 0.023 0.000 1.347 452 I CB -0.376 37.636 38.000 0.020 0.000 1.044 452 I HN 0.254 nan 8.210 nan 0.000 0.408 453 L N 0.750 122.036 121.223 0.106 0.000 2.012 453 L HA -0.208 4.065 4.340 -0.111 0.000 0.210 453 L C 2.226 179.159 176.870 0.106 0.000 1.073 453 L CA 1.980 56.892 54.840 0.120 0.000 0.748 453 L CB -0.437 41.673 42.059 0.085 0.000 0.891 453 L HN 0.144 nan 8.230 nan 0.000 0.431 454 L N -0.816 120.454 121.223 0.077 0.000 2.209 454 L HA -0.055 4.218 4.340 -0.111 0.000 0.207 454 L C 2.197 179.089 176.870 0.037 0.000 1.094 454 L CA 1.164 56.058 54.840 0.090 0.000 0.790 454 L CB -0.532 41.558 42.059 0.051 0.000 0.932 454 L HN 0.414 nan 8.230 nan 0.000 0.447 455 N N -0.597 118.097 118.700 -0.010 0.000 2.305 455 N HA -0.105 4.568 4.740 -0.111 0.000 0.179 455 N C 1.886 177.307 175.510 -0.148 0.000 1.019 455 N CA 1.052 54.052 53.050 -0.084 0.000 0.869 455 N CB 0.161 38.600 38.487 -0.080 0.000 1.000 455 N HN -0.032 nan 8.380 nan 0.000 0.431 456 S N -1.073 114.569 115.700 -0.096 0.000 2.374 456 S HA -0.069 4.334 4.470 -0.111 0.000 0.227 456 S C 1.589 176.097 174.600 -0.153 0.000 1.037 456 S CA 1.432 59.562 58.200 -0.117 0.000 1.024 456 S CB -0.641 62.519 63.200 -0.067 0.000 0.861 456 S HN 0.624 nan 8.310 nan 0.000 0.456 457 G N -0.259 108.441 108.800 -0.166 0.000 3.233 457 G HA2 0.177 4.071 3.960 -0.111 0.000 0.234 457 G HA3 0.177 4.071 3.960 -0.111 0.000 0.234 457 G C 0.990 175.723 174.900 -0.277 0.000 1.137 457 G CA -0.053 44.909 45.100 -0.230 0.000 0.763 457 G HN 0.366 nan 8.290 nan 0.000 0.549 458 V N -0.098 119.712 119.914 -0.174 0.000 2.759 458 V HA -0.048 4.006 4.120 -0.111 0.000 0.256 458 V C 1.780 178.068 176.094 0.324 0.000 1.080 458 V CA 1.172 63.486 62.300 0.023 0.000 1.101 458 V CB -0.431 31.467 31.823 0.125 0.000 0.698 458 V HN 0.460 nan 8.190 nan 0.000 0.477 459 Y N 0.544 120.844 120.300 0.001 0.000 2.482 459 Y HA 0.163 4.648 4.550 -0.108 0.000 0.270 459 Y C 2.381 178.291 175.900 0.017 0.000 1.152 459 Y CA 0.726 58.859 58.100 0.055 0.000 1.292 459 Y CB -0.867 37.630 38.460 0.062 0.000 1.070 459 Y HN 0.504 nan 8.280 nan 0.000 0.528 460 T N -3.084 111.529 114.554 0.099 0.000 3.145 460 T HA 0.174 4.458 4.350 -0.111 0.000 0.255 460 T C 0.385 174.994 174.700 -0.152 0.000 1.039 460 T CA -0.115 62.002 62.100 0.027 0.000 0.928 460 T CB -0.603 68.333 68.868 0.114 0.000 1.029 460 T HN -0.236 nan 8.240 nan 0.000 0.554 472 K N 1.263 121.620 120.400 -0.072 0.000 2.097 472 K HA -0.098 4.155 4.320 -0.111 0.000 0.205 472 K C 1.604 178.265 176.600 0.102 0.000 1.050 472 K CA 1.515 57.819 56.287 0.028 0.000 0.938 472 K CB 0.003 32.589 32.500 0.142 0.000 0.718 472 K HN 0.004 nan 8.250 nan 0.000 0.442 473 D N 0.241 120.727 120.400 0.143 0.000 2.144 473 D HA -0.167 4.406 4.640 -0.111 0.000 0.200 473 D C 1.817 178.206 176.300 0.150 0.000 0.978 473 D CA 1.151 55.261 54.000 0.183 0.000 0.833 473 D CB 0.041 40.911 40.800 0.116 0.000 0.961 473 D HN 0.246 nan 8.370 nan 0.000 0.470 474 H N 0.023 119.103 119.070 0.016 0.000 2.357 474 H HA 0.036 4.526 4.556 -0.111 0.000 0.301 474 H C 2.197 177.524 175.328 -0.002 0.000 1.082 474 H CA 1.458 57.505 56.048 -0.003 0.000 1.342 474 H CB -0.307 29.431 29.762 -0.039 0.000 1.389 474 H HN 0.121 nan 8.280 nan 0.000 0.511 475 I N -0.344 120.167 120.570 -0.097 0.000 2.226 475 I HA -0.299 3.805 4.170 -0.111 0.000 0.245 475 I C 2.008 178.036 176.117 -0.148 0.000 1.100 475 I CA 1.704 62.906 61.300 -0.162 0.000 1.374 475 I CB -0.383 37.558 38.000 -0.099 0.000 1.057 475 I HN 0.433 nan 8.210 nan 0.000 0.413 476 H N -0.046 119.039 119.070 0.024 0.000 2.389 476 H HA -0.048 4.441 4.556 -0.111 0.000 0.299 476 H C 2.423 177.744 175.328 -0.011 0.000 1.081 476 H CA 0.965 57.033 56.048 0.034 0.000 1.345 476 H CB 0.070 29.872 29.762 0.068 0.000 1.393 476 H HN 0.162 nan 8.280 nan 0.000 0.520 477 R N 0.062 120.600 120.500 0.064 0.000 2.081 477 R HA -0.104 4.170 4.340 -0.111 0.000 0.235 477 R C 2.237 178.503 176.300 -0.056 0.000 1.131 477 R CA 1.312 57.414 56.100 0.003 0.000 0.960 477 R CB -0.257 30.040 30.300 -0.004 0.000 0.856 477 R HN 0.169 nan 8.270 nan 0.000 0.436 478 V N 1.540 121.360 119.914 -0.156 0.000 2.358 478 V HA -0.222 3.831 4.120 -0.111 0.000 0.246 478 V C 2.347 178.404 176.094 -0.061 0.000 1.047 478 V CA 1.529 63.742 62.300 -0.145 0.000 1.035 478 V CB -0.406 31.276 31.823 -0.234 0.000 0.658 478 V HN 0.288 nan 8.190 nan 0.000 0.452 479 L N -0.165 121.041 121.223 -0.028 0.000 2.042 479 L HA -0.232 4.041 4.340 -0.111 0.000 0.210 479 L C 2.396 179.280 176.870 0.025 0.000 1.076 479 L CA 1.687 56.536 54.840 0.014 0.000 0.749 479 L CB -0.705 41.393 42.059 0.065 0.000 0.893 479 L HN 0.350 nan 8.230 nan 0.000 0.432 480 D N 0.011 120.431 120.400 0.034 0.000 2.123 480 D HA -0.173 4.400 4.640 -0.111 0.000 0.196 480 D C 2.200 178.507 176.300 0.012 0.000 0.992 480 D CA 1.110 55.127 54.000 0.029 0.000 0.833 480 D CB -0.060 40.758 40.800 0.031 0.000 0.954 480 D HN 0.258 nan 8.370 nan 0.000 0.455 481 K N 0.189 120.586 120.400 -0.004 0.000 2.097 481 K HA -0.065 4.188 4.320 -0.111 0.000 0.206 481 K C 2.267 178.860 176.600 -0.012 0.000 1.049 481 K CA 0.635 56.914 56.287 -0.013 0.000 0.933 481 K CB -0.056 32.427 32.500 -0.028 0.000 0.717 481 K HN 0.257 nan 8.250 nan 0.000 0.442 482 I N 0.810 121.373 120.570 -0.012 0.000 2.353 482 I HA -0.203 3.900 4.170 -0.111 0.000 0.248 482 I C 2.126 178.244 176.117 0.003 0.000 1.119 482 I CA 1.038 62.331 61.300 -0.011 0.000 1.417 482 I CB -0.522 37.467 38.000 -0.019 0.000 1.078 482 I HN 0.114 nan 8.210 nan 0.000 0.421 483 T N 0.278 114.840 114.554 0.013 0.000 2.708 483 T HA -0.184 4.100 4.350 -0.111 0.000 0.266 483 T C 1.502 176.222 174.700 0.034 0.000 1.037 483 T CA 1.636 63.751 62.100 0.025 0.000 1.146 483 T CB -0.353 68.534 68.868 0.032 0.000 0.865 483 T HN 0.288 nan 8.240 nan 0.000 0.435 484 D N 0.985 121.403 120.400 0.030 0.000 2.133 484 D HA -0.090 4.483 4.640 -0.111 0.000 0.195 484 D C 2.324 178.656 176.300 0.053 0.000 0.997 484 D CA 1.358 55.380 54.000 0.037 0.000 0.840 484 D CB -0.662 40.146 40.800 0.015 0.000 0.947 484 D HN 0.360 nan 8.370 nan 0.000 0.452 485 T N 0.847 115.421 114.554 0.034 0.000 2.737 485 T HA -0.057 4.226 4.350 -0.111 0.000 0.265 485 T C 2.250 177.005 174.700 0.092 0.000 1.038 485 T CA 0.449 62.581 62.100 0.055 0.000 1.144 485 T CB -0.301 68.576 68.868 0.014 0.000 0.866 485 T HN 0.119 nan 8.240 nan 0.000 0.434 486 L N 0.482 121.733 121.223 0.046 0.000 2.012 486 L HA -0.092 4.182 4.340 -0.111 0.000 0.210 486 L C 2.495 179.386 176.870 0.035 0.000 1.073 486 L CA 0.950 55.806 54.840 0.027 0.000 0.748 486 L CB -0.485 41.578 42.059 0.008 0.000 0.891 486 L HN 0.235 nan 8.230 nan 0.000 0.431 487 I N -0.644 119.958 120.570 0.054 0.000 2.286 487 I HA -0.335 3.769 4.170 -0.111 0.000 0.248 487 I C 2.539 178.685 176.117 0.048 0.000 1.115 487 I CA 1.571 62.899 61.300 0.047 0.000 1.392 487 I CB -1.411 36.630 38.000 0.068 0.000 1.065 487 I HN 0.470 nan 8.210 nan 0.000 0.418 488 H N 1.440 120.505 119.070 -0.007 0.000 2.352 488 H HA -0.151 4.338 4.556 -0.112 0.000 0.299 488 H C 2.329 177.649 175.328 -0.013 0.000 1.097 488 H CA 1.540 57.582 56.048 -0.009 0.000 1.311 488 H CB -0.010 29.748 29.762 -0.006 0.000 1.377 488 H HN 0.247 nan 8.280 nan 0.000 0.504 489 L N 0.138 121.286 121.223 -0.125 0.000 2.046 489 L HA -0.217 4.056 4.340 -0.111 0.000 0.208 489 L C 3.028 179.811 176.870 -0.146 0.000 1.077 489 L CA 1.336 56.076 54.840 -0.166 0.000 0.747 489 L CB -0.301 41.734 42.059 -0.040 0.000 0.896 489 L HN 0.312 nan 8.230 nan 0.000 0.432 490 M N -0.983 118.561 119.600 -0.093 0.000 2.200 490 M HA -0.128 4.285 4.480 -0.111 0.000 0.265 490 M C 2.529 178.772 176.300 -0.094 0.000 1.066 490 M CA 1.630 56.883 55.300 -0.078 0.000 1.127 490 M CB -0.484 32.083 32.600 -0.055 0.000 1.379 490 M HN 0.288 nan 8.290 nan 0.000 0.420 491 A N 0.664 123.420 122.820 -0.107 0.000 1.877 491 A HA -0.208 4.046 4.320 -0.111 0.000 0.216 491 A C 2.178 179.688 177.584 -0.124 0.000 1.186 491 A CA 1.953 53.929 52.037 -0.101 0.000 0.620 491 A CB -0.705 18.249 19.000 -0.076 0.000 0.822 491 A HN 0.447 nan 8.150 nan 0.000 0.443 492 K N -0.317 119.959 120.400 -0.206 0.000 2.152 492 K HA -0.084 4.169 4.320 -0.111 0.000 0.206 492 K C 1.787 178.317 176.600 -0.116 0.000 1.048 492 K CA 1.167 57.337 56.287 -0.195 0.000 0.933 492 K CB -0.262 32.047 32.500 -0.318 0.000 0.721 492 K HN 0.396 nan 8.250 nan 0.000 0.447 493 A N -0.112 122.646 122.820 -0.104 0.000 2.238 493 A HA 0.169 4.423 4.320 -0.111 0.000 0.208 493 A C 1.290 178.842 177.584 -0.054 0.000 1.177 493 A CA 0.924 52.921 52.037 -0.068 0.000 0.804 493 A CB -0.252 18.712 19.000 -0.059 0.000 0.823 493 A HN 0.550 nan 8.150 nan 0.000 0.482 494 G N -1.908 106.857 108.800 -0.059 0.000 2.157 494 G HA2 -0.160 3.733 3.960 -0.111 0.000 0.239 494 G HA3 -0.160 3.733 3.960 -0.111 0.000 0.239 494 G C -0.093 174.779 174.900 -0.046 0.000 0.982 494 G CA 0.068 45.140 45.100 -0.046 0.000 0.650 494 G HN 0.330 nan 8.290 nan 0.000 0.527 495 L N 2.364 123.554 121.223 -0.055 0.000 2.426 495 L HA 0.490 4.763 4.340 -0.111 0.000 0.271 495 L C 1.762 178.593 176.870 -0.067 0.000 1.169 495 L CA 0.862 55.668 54.840 -0.056 0.000 0.836 495 L CB 0.650 42.672 42.059 -0.061 0.000 1.112 495 L HN 0.455 nan 8.230 nan 0.000 0.465 496 T N 0.045 114.562 114.554 -0.062 0.000 2.734 496 T HA 0.056 4.340 4.350 -0.111 0.000 0.314 496 T C 1.446 176.076 174.700 -0.118 0.000 1.057 496 T CA -0.677 61.381 62.100 -0.069 0.000 1.047 496 T CB 0.449 69.287 68.868 -0.049 0.000 0.991 496 T HN 0.333 nan 8.240 nan 0.000 0.540 497 L N 0.708 121.851 121.223 -0.134 0.000 2.012 497 L HA -0.142 4.132 4.340 -0.111 0.000 0.210 497 L C 2.947 179.610 176.870 -0.344 0.000 1.073 497 L CA 2.138 56.821 54.840 -0.263 0.000 0.748 497 L CB -1.591 40.372 42.059 -0.159 0.000 0.891 497 L HN 0.954 nan 8.230 nan 0.000 0.431 498 Q N -0.585 119.137 119.800 -0.130 0.000 2.096 498 Q HA -0.252 4.021 4.340 -0.111 0.000 0.204 498 Q C 2.151 178.124 176.000 -0.045 0.000 0.982 498 Q CA 1.749 57.529 55.803 -0.037 0.000 0.850 498 Q CB 0.069 28.809 28.738 0.004 0.000 0.901 498 Q HN 0.555 nan 8.270 nan 0.000 0.422 499 Q N -0.334 119.426 119.800 -0.066 0.000 2.119 499 Q HA -0.186 4.088 4.340 -0.111 0.000 0.201 499 Q C 2.130 178.095 176.000 -0.059 0.000 0.972 499 Q CA 1.423 57.198 55.803 -0.046 0.000 0.847 499 Q CB 0.096 28.807 28.738 -0.045 0.000 0.903 499 Q HN 0.491 nan 8.270 nan 0.000 0.433 500 Q N -0.498 119.224 119.800 -0.130 0.000 2.020 500 Q HA -0.193 4.080 4.340 -0.111 0.000 0.202 500 Q C 1.767 177.740 176.000 -0.046 0.000 0.982 500 Q CA 1.567 57.294 55.803 -0.128 0.000 0.838 500 Q CB -0.172 28.434 28.738 -0.221 0.000 0.899 500 Q HN 0.608 nan 8.270 nan 0.000 0.423 501 H N 0.133 119.204 119.070 0.001 0.000 2.353 501 H HA -0.122 4.367 4.556 -0.112 0.000 0.300 501 H C 2.255 177.585 175.328 0.003 0.000 1.090 501 H CA 1.083 57.133 56.048 0.003 0.000 1.327 501 H CB 0.135 29.900 29.762 0.004 0.000 1.383 501 H HN 0.274 nan 8.280 nan 0.000 0.508 502 Q N 0.389 120.258 119.800 0.114 0.000 2.050 502 Q HA -0.175 4.099 4.340 -0.111 0.000 0.202 502 Q C 2.429 178.455 176.000 0.044 0.000 0.980 502 Q CA 1.215 57.056 55.803 0.064 0.000 0.840 502 Q CB -0.036 28.725 28.738 0.039 0.000 0.898 502 Q HN 0.366 nan 8.270 nan 0.000 0.424 503 R N 0.388 120.905 120.500 0.029 0.000 2.075 503 R HA -0.153 4.121 4.340 -0.111 0.000 0.232 503 R C 2.261 178.575 176.300 0.023 0.000 1.126 503 R CA 0.826 56.936 56.100 0.016 0.000 0.963 503 R CB -0.224 30.075 30.300 -0.002 0.000 0.858 503 R HN 0.203 nan 8.270 nan 0.000 0.435 504 L N 0.841 122.088 121.223 0.039 0.000 2.013 504 L HA -0.144 4.129 4.340 -0.111 0.000 0.212 504 L C 2.263 179.157 176.870 0.040 0.000 1.073 504 L CA 2.328 57.193 54.840 0.042 0.000 0.753 504 L CB -0.805 41.298 42.059 0.074 0.000 0.890 504 L HN 0.253 nan 8.230 nan 0.000 0.432 505 A N -1.220 121.629 122.820 0.048 0.000 1.908 505 A HA -0.289 3.964 4.320 -0.111 0.000 0.218 505 A C 2.195 179.801 177.584 0.036 0.000 1.181 505 A CA 1.946 54.006 52.037 0.039 0.000 0.627 505 A CB -0.673 18.350 19.000 0.038 0.000 0.818 505 A HN 0.670 nan 8.150 nan 0.000 0.445 506 Q N -0.433 119.388 119.800 0.035 0.000 2.061 506 Q HA -0.135 4.138 4.340 -0.111 0.000 0.204 506 Q C 2.108 178.137 176.000 0.047 0.000 0.984 506 Q CA 1.696 57.521 55.803 0.037 0.000 0.846 506 Q CB -0.354 28.404 28.738 0.032 0.000 0.902 506 Q HN 0.694 nan 8.270 nan 0.000 0.421 507 L N 0.030 121.273 121.223 0.033 0.000 2.027 507 L HA -0.191 4.082 4.340 -0.111 0.000 0.206 507 L C 2.258 179.157 176.870 0.050 0.000 1.074 507 L CA 0.951 55.809 54.840 0.029 0.000 0.745 507 L CB -0.405 41.646 42.059 -0.014 0.000 0.898 507 L HN 0.287 nan 8.230 nan 0.000 0.433 508 L N -0.590 120.656 121.223 0.040 0.000 2.141 508 L HA -0.197 4.077 4.340 -0.111 0.000 0.209 508 L C 2.448 179.350 176.870 0.054 0.000 1.094 508 L CA 0.888 55.752 54.840 0.042 0.000 0.763 508 L CB -0.384 41.694 42.059 0.033 0.000 0.908 508 L HN 0.297 nan 8.230 nan 0.000 0.437 509 L N -0.354 120.902 121.223 0.055 0.000 2.201 509 L HA -0.183 4.090 4.340 -0.111 0.000 0.212 509 L C 2.405 179.325 176.870 0.084 0.000 1.105 509 L CA 1.027 55.901 54.840 0.057 0.000 0.775 509 L CB -0.283 41.801 42.059 0.043 0.000 0.913 509 L HN 0.261 nan 8.230 nan 0.000 0.440 510 I N -0.253 120.385 120.570 0.114 0.000 2.394 510 I HA -0.286 3.817 4.170 -0.111 0.000 0.251 510 I C 2.271 178.493 176.117 0.174 0.000 1.136 510 I CA 1.044 62.448 61.300 0.174 0.000 1.425 510 I CB -0.151 38.017 38.000 0.280 0.000 1.079 510 I HN 0.255 nan 8.210 nan 0.000 0.425 511 L N -0.159 121.140 121.223 0.126 0.000 2.191 511 L HA -0.204 4.070 4.340 -0.111 0.000 0.212 511 L C 2.689 179.601 176.870 0.071 0.000 1.103 511 L CA 1.172 56.066 54.840 0.089 0.000 0.769 511 L CB -0.666 41.425 42.059 0.054 0.000 0.908 511 L HN 0.280 nan 8.230 nan 0.000 0.438 512 S N -0.939 114.810 115.700 0.082 0.000 2.368 512 S HA -0.254 4.149 4.470 -0.111 0.000 0.224 512 S C 2.105 176.774 174.600 0.115 0.000 1.029 512 S CA 1.105 59.352 58.200 0.078 0.000 0.988 512 S CB -0.341 62.899 63.200 0.068 0.000 0.838 512 S HN 0.543 nan 8.310 nan 0.000 0.462 513 H N 0.460 119.550 119.070 0.033 0.000 2.395 513 H HA 0.044 4.544 4.556 -0.094 0.000 0.299 513 H C 2.088 177.449 175.328 0.055 0.000 1.070 513 H CA 1.610 57.679 56.048 0.035 0.000 1.356 513 H CB -0.164 29.600 29.762 0.003 0.000 1.401 513 H HN 0.455 nan 8.280 nan 0.000 0.524 514 I N 0.569 121.133 120.570 -0.011 0.000 2.226 514 I HA -0.267 3.836 4.170 -0.111 0.000 0.245 514 I C 2.838 178.897 176.117 -0.096 0.000 1.100 514 I CA 1.186 62.435 61.300 -0.085 0.000 1.374 514 I CB -0.245 37.756 38.000 0.001 0.000 1.057 514 I HN 0.146 nan 8.210 nan 0.000 0.413 515 R N 0.641 121.120 120.500 -0.036 0.000 2.073 515 R HA -0.257 4.016 4.340 -0.111 0.000 0.234 515 R C 2.385 178.656 176.300 -0.048 0.000 1.134 515 R CA 1.931 58.007 56.100 -0.039 0.000 0.952 515 R CB -0.737 29.562 30.300 -0.001 0.000 0.850 515 R HN 0.401 nan 8.270 nan 0.000 0.433 516 H N -0.405 118.596 119.070 -0.115 0.000 2.319 516 H HA -0.070 4.441 4.556 -0.076 0.000 0.299 516 H C 1.854 177.081 175.328 -0.168 0.000 1.092 516 H CA 2.630 58.609 56.048 -0.115 0.000 1.302 516 H CB -0.075 29.634 29.762 -0.089 0.000 1.373 516 H HN 0.193 nan 8.280 nan 0.000 0.497 517 M N -0.978 118.494 119.600 -0.213 0.000 2.117 517 M HA -0.191 4.222 4.480 -0.111 0.000 0.262 517 M C 2.655 178.814 176.300 -0.234 0.000 1.065 517 M CA 1.655 56.803 55.300 -0.255 0.000 1.114 517 M CB -0.290 32.130 32.600 -0.301 0.000 1.361 517 M HN 0.328 nan 8.290 nan 0.000 0.408 518 S N 0.772 116.335 115.700 -0.229 0.000 2.359 518 S HA -0.159 4.244 4.470 -0.111 0.000 0.224 518 S C 1.641 176.081 174.600 -0.265 0.000 1.035 518 S CA 1.599 59.637 58.200 -0.270 0.000 1.018 518 S CB -0.313 62.724 63.200 -0.272 0.000 0.876 518 S HN 0.446 nan 8.310 nan 0.000 0.448 519 N N 1.395 119.960 118.700 -0.224 0.000 2.120 519 N HA -0.054 4.620 4.740 -0.111 0.000 0.188 519 N C 1.712 177.107 175.510 -0.192 0.000 1.024 519 N CA 1.067 54.002 53.050 -0.192 0.000 0.852 519 N CB -0.339 38.048 38.487 -0.167 0.000 1.003 519 N HN 0.387 nan 8.380 nan 0.000 0.424 520 K N 0.608 120.859 120.400 -0.249 0.000 2.026 520 K HA 0.000 4.254 4.320 -0.111 0.000 0.208 520 K C 2.110 178.661 176.600 -0.082 0.000 1.048 520 K CA 1.009 57.190 56.287 -0.177 0.000 0.929 520 K CB -1.001 31.366 32.500 -0.221 0.000 0.713 520 K HN 0.249 nan 8.250 nan 0.000 0.439 521 G N 1.195 109.930 108.800 -0.108 0.000 2.440 521 G HA2 -0.284 3.609 3.960 -0.111 0.000 0.218 521 G HA3 -0.284 3.609 3.960 -0.111 0.000 0.218 521 G C 1.640 176.531 174.900 -0.015 0.000 1.154 521 G CA 1.070 46.142 45.100 -0.045 0.000 0.767 521 G HN 0.186 nan 8.290 nan 0.000 0.552 522 M N 0.455 119.986 119.600 -0.115 0.000 2.117 522 M HA 0.040 4.453 4.480 -0.111 0.000 0.262 522 M C 2.374 178.691 176.300 0.029 0.000 1.065 522 M CA 1.159 56.402 55.300 -0.095 0.000 1.114 522 M CB -0.244 32.209 32.600 -0.245 0.000 1.361 522 M HN 0.115 nan 8.290 nan 0.000 0.408 523 E N -1.217 118.996 120.200 0.021 0.000 2.085 523 E HA -0.264 4.020 4.350 -0.111 0.000 0.194 523 E C 2.077 178.762 176.600 0.141 0.000 0.994 523 E CA 1.663 58.111 56.400 0.080 0.000 0.801 523 E CB -0.674 29.049 29.700 0.037 0.000 0.743 523 E HN 0.694 nan 8.360 nan 0.000 0.453 524 H N 0.524 119.612 119.070 0.030 0.000 2.357 524 H HA -0.078 4.381 4.556 -0.161 0.000 0.301 524 H C 2.020 177.373 175.328 0.043 0.000 1.082 524 H CA 1.348 57.411 56.048 0.025 0.000 1.342 524 H CB -0.208 29.554 29.762 0.000 0.000 1.389 524 H HN 0.074 nan 8.280 nan 0.000 0.511 525 L N -0.290 120.951 121.223 0.029 0.000 2.083 525 L HA -0.137 4.136 4.340 -0.111 0.000 0.209 525 L C 2.089 178.965 176.870 0.009 0.000 1.083 525 L CA 1.779 56.620 54.840 0.001 0.000 0.752 525 L CB -1.079 41.060 42.059 0.133 0.000 0.899 525 L HN 0.431 nan 8.230 nan 0.000 0.433 526 Y N -0.361 119.918 120.300 -0.035 0.000 2.224 526 Y HA -0.256 4.210 4.550 -0.141 0.000 0.289 526 Y C 2.763 178.630 175.900 -0.056 0.000 1.146 526 Y CA 1.843 59.930 58.100 -0.022 0.000 1.182 526 Y CB -0.193 38.270 38.460 0.005 0.000 0.983 526 Y HN 0.442 nan 8.280 nan 0.000 0.524 527 S N -0.403 115.239 115.700 -0.096 0.000 2.387 527 S HA -0.174 4.229 4.470 -0.111 0.000 0.226 527 S C 1.884 176.338 174.600 -0.245 0.000 1.026 527 S CA 1.220 59.313 58.200 -0.178 0.000 0.972 527 S CB -0.421 62.731 63.200 -0.080 0.000 0.814 527 S HN 0.390 nan 8.310 nan 0.000 0.477 528 M N 1.777 121.201 119.600 -0.293 0.000 2.175 528 M HA 0.183 4.596 4.480 -0.111 0.000 0.264 528 M C 1.342 177.529 176.300 -0.188 0.000 1.063 528 M CA 1.025 56.171 55.300 -0.256 0.000 1.119 528 M CB -1.296 31.122 32.600 -0.303 0.000 1.377 528 M HN 0.471 nan 8.290 nan 0.000 0.415 532 N N 0.763 119.403 118.700 -0.099 0.000 2.747 532 N HA -0.163 4.510 4.740 -0.111 0.000 0.249 532 N C 0.574 176.049 175.510 -0.059 0.000 1.107 532 N CA 0.852 53.857 53.050 -0.075 0.000 0.707 532 N CB -1.376 37.075 38.487 -0.060 0.000 1.054 532 N HN 0.061 nan 8.380 nan 0.000 0.555 533 V N -1.142 118.732 119.914 -0.067 0.000 2.219 533 V HA -0.224 3.829 4.120 -0.111 0.000 0.248 533 V C 1.372 177.443 176.094 -0.037 0.000 1.053 533 V CA 2.292 64.561 62.300 -0.051 0.000 1.009 533 V CB -0.355 31.431 31.823 -0.062 0.000 0.636 533 V HN 0.408 nan 8.190 nan 0.000 0.445 534 V N -3.507 116.384 119.914 -0.039 0.000 3.102 534 V HA 0.674 4.727 4.120 -0.111 0.000 0.312 534 V C -2.890 173.188 176.094 -0.027 0.000 1.135 534 V CA -2.282 60.003 62.300 -0.025 0.000 1.022 534 V CB 1.619 33.433 31.823 -0.014 0.000 1.056 534 V HN 0.230 nan 8.190 nan 0.000 0.436 535 P HA 0.516 nan 4.420 nan 0.000 0.286 535 P C -1.153 176.140 177.300 -0.012 0.000 1.269 535 P CA -0.270 62.819 63.100 -0.018 0.000 0.787 535 P CB 1.375 33.068 31.700 -0.012 0.000 0.920 536 L N 2.054 123.268 121.223 -0.014 0.000 2.399 536 L HA 0.319 4.592 4.340 -0.111 0.000 0.266 536 L C 1.374 178.236 176.870 -0.013 0.000 1.114 536 L CA -0.003 54.832 54.840 -0.009 0.000 0.804 536 L CB 0.203 42.258 42.059 -0.006 0.000 1.146 536 L HN 0.470 nan 8.230 nan 0.000 0.451 537 S N -0.334 115.355 115.700 -0.018 0.000 2.584 537 S HA 0.068 4.472 4.470 -0.111 0.000 0.270 537 S C 0.716 175.296 174.600 -0.033 0.000 1.346 537 S CA -0.517 57.669 58.200 -0.023 0.000 1.018 537 S CB 0.505 63.690 63.200 -0.025 0.000 0.899 537 S HN 0.603 nan 8.310 nan 0.000 0.542 538 D N 0.475 120.858 120.400 -0.028 0.000 2.116 538 D HA -0.129 4.444 4.640 -0.111 0.000 0.193 538 D C 1.790 178.060 176.300 -0.051 0.000 0.998 538 D CA 1.326 55.308 54.000 -0.030 0.000 0.836 538 D CB -0.442 40.344 40.800 -0.022 0.000 0.951 538 D HN 0.491 nan 8.370 nan 0.000 0.449 539 L N 0.873 122.055 121.223 -0.067 0.000 1.989 539 L HA -0.143 4.130 4.340 -0.111 0.000 0.211 539 L C 2.350 179.113 176.870 -0.178 0.000 1.071 539 L CA 1.451 56.226 54.840 -0.109 0.000 0.749 539 L CB -0.775 41.221 42.059 -0.106 0.000 0.890 539 L HN 0.059 nan 8.230 nan 0.000 0.431 540 L N -1.468 119.650 121.223 -0.175 0.000 2.042 540 L HA -0.261 4.012 4.340 -0.111 0.000 0.210 540 L C 2.512 179.287 176.870 -0.158 0.000 1.076 540 L CA 1.186 55.885 54.840 -0.236 0.000 0.749 540 L CB -0.416 41.568 42.059 -0.125 0.000 0.893 540 L HN 0.352 nan 8.230 nan 0.000 0.432 541 L N -0.148 121.031 121.223 -0.073 0.000 2.083 541 L HA -0.231 4.042 4.340 -0.111 0.000 0.209 541 L C 2.426 179.291 176.870 -0.009 0.000 1.083 541 L CA 1.763 56.594 54.840 -0.015 0.000 0.752 541 L CB -0.525 41.531 42.059 -0.005 0.000 0.899 541 L HN 0.250 nan 8.230 nan 0.000 0.433 542 E N -1.838 118.334 120.200 -0.047 0.000 2.107 542 E HA -0.227 4.056 4.350 -0.111 0.000 0.191 542 E C 2.105 178.679 176.600 -0.043 0.000 0.982 542 E CA 1.025 57.407 56.400 -0.030 0.000 0.809 542 E CB -0.110 29.566 29.700 -0.041 0.000 0.756 542 E HN 0.317 nan 8.360 nan 0.000 0.459 543 M N 0.508 120.006 119.600 -0.170 0.000 2.200 543 M HA -0.081 4.333 4.480 -0.111 0.000 0.265 543 M C 2.012 178.353 176.300 0.068 0.000 1.066 543 M CA 0.814 55.944 55.300 -0.285 0.000 1.127 543 M CB -0.052 31.948 32.600 -1.000 0.000 1.379 543 M HN 0.096 nan 8.290 nan 0.000 0.420 544 L N -0.274 121.003 121.223 0.090 0.000 2.056 544 L HA -0.150 4.124 4.340 -0.111 0.000 0.207 544 L C 1.752 178.769 176.870 0.245 0.000 1.078 544 L CA 1.947 56.952 54.840 0.275 0.000 0.749 544 L CB -0.873 41.320 42.059 0.223 0.000 0.901 544 L HN 0.237 nan 8.230 nan 0.000 0.433 545 D N -0.234 120.264 120.400 0.163 0.000 2.263 545 D HA -0.102 4.472 4.640 -0.111 0.000 0.208 545 D C 2.064 178.443 176.300 0.130 0.000 0.971 545 D CA 1.143 55.223 54.000 0.133 0.000 0.867 545 D CB 0.197 41.054 40.800 0.095 0.000 0.929 545 D HN 0.516 nan 8.370 nan 0.000 0.492 546 A N 0.020 122.940 122.820 0.165 0.000 2.070 546 A HA -0.166 4.087 4.320 -0.111 0.000 0.220 546 A C 1.667 179.293 177.584 0.069 0.000 1.159 546 A CA 1.017 53.129 52.037 0.124 0.000 0.656 546 A CB -0.553 18.528 19.000 0.136 0.000 0.800 546 A HN 0.370 nan 8.150 nan 0.000 0.453 547 H N -1.665 117.454 119.070 0.081 0.000 2.539 547 H HA 0.248 4.795 4.556 -0.015 0.000 0.269 547 H C 0.529 175.848 175.328 -0.016 0.000 0.980 547 H CA 0.292 56.363 56.048 0.039 0.000 1.152 547 H CB 0.396 30.188 29.762 0.050 0.000 1.407 547 H HN 0.391 nan 8.280 nan 0.000 0.564 548 R N 0.000 120.539 120.500 0.065 0.000 2.786 548 R HA 0.000 4.273 4.340 -0.111 0.000 0.208 548 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 548 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535