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 2rep_1_A DATA FIRST_RESID 310 DATA SEQUENCE NIRVFCRVRP VLPGEPTPPP GLLLFPSXXX XXXDPPTRLS LSXXXXXXXX DATA SEQUENCE XXXXXXXXXR HDFSFDRVFP PGSGQDEVFE EIAMLVQSAL DGYPVCIFAY DATA SEQUENCE GQTGSGKTFT MEGGPGGDPQ LEGLIPRALR HLFSVAQELS GQGWTYSFVA DATA SEQUENCE SYVEIYNETV RDLLATGXXX XXXXXCEIRR AXXXSEELTV TNARYVPVSC DATA SEQUENCE EKEVDALLHL ARQNRAVARX XXXXRSSRSH SVFQLQISGE HSSRGLQCGA DATA SEQUENCE PLSLVDLAGS EXXXXXXXXX XXXXXXXXXX XXXXXSLSTL GLVIMALSNK DATA SEQUENCE ESHVPYRNSK LTYLLQNSLG GSAKMLMFVN ISPLEENVSE SLNSLRFASK DATA SEQUENCE VN 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 310 N HA 0.000 nan 4.740 nan 0.000 0.220 310 N C 0.000 175.492 175.510 -0.030 0.000 1.280 310 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 310 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 311 I N 0.916 121.458 120.570 -0.047 0.000 2.377 311 I HA 0.505 4.675 4.170 -0.000 0.000 0.293 311 I C -0.191 175.849 176.117 -0.129 0.000 0.987 311 I CA -0.778 60.484 61.300 -0.063 0.000 1.185 311 I CB 1.337 39.300 38.000 -0.063 0.000 1.341 311 I HN -0.071 nan 8.210 nan 0.000 0.455 312 R N 5.186 125.568 120.500 -0.196 0.000 2.599 312 R HA 0.656 4.996 4.340 -0.000 0.000 0.295 312 R C -1.256 174.670 176.300 -0.624 0.000 0.963 312 R CA -0.874 54.979 56.100 -0.413 0.000 0.883 312 R CB 2.488 32.533 30.300 -0.425 0.000 1.171 312 R HN 0.316 nan 8.270 nan 0.000 0.450 313 V N 4.605 124.107 119.914 -0.686 0.000 2.444 313 V HA 0.509 4.629 4.120 -0.000 0.000 0.294 313 V C -0.689 174.955 176.094 -0.751 0.000 1.022 313 V CA -0.667 61.278 62.300 -0.590 0.000 0.850 313 V CB 1.209 32.908 31.823 -0.207 0.000 0.992 313 V HN 0.521 nan 8.190 nan 0.000 0.426 314 F N 3.243 122.994 119.950 -0.333 0.000 2.495 314 F HA 0.613 5.140 4.527 -0.000 0.000 0.327 314 F C 0.304 175.952 175.800 -0.254 0.000 1.103 314 F CA -0.590 57.242 58.000 -0.280 0.000 0.949 314 F CB 1.556 40.336 39.000 -0.366 0.000 1.142 314 F HN 0.529 nan 8.300 nan 0.000 0.457 315 C N 4.483 123.745 119.300 -0.063 0.000 2.376 315 C HA 0.765 5.225 4.460 -0.000 0.000 0.335 315 C C -0.298 174.878 174.990 0.310 0.000 1.229 315 C CA -0.568 58.408 59.018 -0.070 0.000 1.867 315 C CB 0.899 28.424 27.740 -0.358 0.000 2.319 315 C HN 0.998 nan 8.230 nan 0.000 0.515 316 R N 4.428 125.112 120.500 0.306 0.000 2.502 316 R HA 0.655 4.995 4.340 -0.000 0.000 0.300 316 R C -1.816 174.624 176.300 0.232 0.000 0.984 316 R CA -0.401 55.907 56.100 0.345 0.000 0.882 316 R CB 1.622 32.106 30.300 0.308 0.000 1.180 316 R HN 0.681 nan 8.270 nan 0.000 0.444 317 V N 5.879 125.944 119.914 0.253 0.000 2.370 317 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 317 V C 0.438 176.602 176.094 0.117 0.000 1.029 317 V CA -0.730 61.696 62.300 0.209 0.000 0.870 317 V CB 1.093 33.137 31.823 0.369 0.000 0.984 317 V HN 0.780 nan 8.190 nan 0.000 0.451 318 R N 5.822 126.354 120.500 0.054 0.000 2.649 318 R HA 0.508 4.848 4.340 -0.000 0.000 0.270 318 R C -2.636 173.647 176.300 -0.027 0.000 1.105 318 R CA -1.398 54.685 56.100 -0.028 0.000 1.193 318 R CB -0.074 30.170 30.300 -0.093 0.000 1.120 318 R HN 0.365 nan 8.270 nan 0.000 0.561 319 P HA 0.053 nan 4.420 nan 0.000 0.276 319 P C -0.789 176.480 177.300 -0.050 0.000 1.244 319 P CA -0.615 62.451 63.100 -0.056 0.000 0.801 319 P CB 0.639 32.291 31.700 -0.079 0.000 1.006 320 V N 2.569 122.468 119.914 -0.025 0.000 2.555 320 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 320 V C 0.669 176.742 176.094 -0.035 0.000 1.044 320 V CA 0.108 62.396 62.300 -0.020 0.000 1.026 320 V CB -0.321 31.502 31.823 -0.001 0.000 0.981 320 V HN 0.314 nan 8.190 nan 0.000 0.480 321 L N 5.919 127.118 121.223 -0.040 0.000 2.352 321 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 321 L C -2.192 174.660 176.870 -0.030 0.000 1.034 321 L CA -2.045 52.768 54.840 -0.046 0.000 0.806 321 L CB 1.129 43.152 42.059 -0.060 0.000 1.244 321 L HN 0.405 nan 8.230 nan 0.000 0.447 322 P HA 0.046 nan 4.420 nan 0.000 0.265 322 P C 0.665 177.955 177.300 -0.017 0.000 1.187 322 P CA 1.009 64.097 63.100 -0.019 0.000 0.766 322 P CB 0.630 32.319 31.700 -0.018 0.000 0.820 323 G N 1.799 110.592 108.800 -0.012 0.000 2.383 323 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.229 323 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.229 323 G C 0.045 174.940 174.900 -0.009 0.000 1.089 323 G CA -0.268 44.825 45.100 -0.010 0.000 0.640 323 G HN 0.576 nan 8.290 nan 0.000 0.510 324 E N 2.203 122.397 120.200 -0.011 0.000 2.366 324 E HA 0.427 4.777 4.350 -0.000 0.000 0.266 324 E C -2.276 174.322 176.600 -0.003 0.000 1.051 324 E CA -1.456 54.939 56.400 -0.008 0.000 0.884 324 E CB 0.615 30.308 29.700 -0.012 0.000 1.006 324 E HN 0.222 nan 8.360 nan 0.000 0.417 325 P HA 0.019 nan 4.420 nan 0.000 0.271 325 P C -0.850 176.455 177.300 0.009 0.000 1.216 325 P CA -0.070 63.033 63.100 0.005 0.000 0.771 325 P CB 0.428 32.132 31.700 0.006 0.000 0.864 326 T N 5.830 120.390 114.554 0.011 0.000 2.829 326 T HA 0.205 4.554 4.350 -0.000 0.000 0.293 326 T C -1.732 172.981 174.700 0.021 0.000 0.970 326 T CA -0.499 61.610 62.100 0.015 0.000 1.168 326 T CB -0.493 68.384 68.868 0.015 0.000 0.911 326 T HN 0.390 nan 8.240 nan 0.000 0.535 327 P HA 0.383 nan 4.420 nan 0.000 0.281 327 P C -2.796 174.526 177.300 0.037 0.000 1.249 327 P CA -2.043 61.077 63.100 0.034 0.000 0.810 327 P CB -0.102 31.624 31.700 0.044 0.000 1.008 328 P HA 0.075 nan 4.420 nan 0.000 0.265 328 P C -1.670 175.658 177.300 0.046 0.000 1.193 328 P CA -0.939 62.183 63.100 0.036 0.000 0.765 328 P CB -0.502 31.218 31.700 0.033 0.000 0.823 329 P HA -0.157 nan 4.420 nan 0.000 0.215 329 P C 1.303 178.646 177.300 0.071 0.000 1.157 329 P CA 1.787 64.924 63.100 0.062 0.000 0.868 329 P CB -0.383 31.349 31.700 0.053 0.000 0.788 330 G N -0.693 108.139 108.800 0.053 0.000 3.061 330 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.208 330 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.208 330 G C 1.325 176.248 174.900 0.038 0.000 1.175 330 G CA -0.141 44.986 45.100 0.045 0.000 0.812 330 G HN 0.167 nan 8.290 nan 0.000 0.523 331 L N -0.045 121.204 121.223 0.045 0.000 1.970 331 L HA 0.163 4.503 4.340 -0.000 0.000 0.212 331 L C 0.958 177.845 176.870 0.028 0.000 1.071 331 L CA 1.592 56.458 54.840 0.043 0.000 0.751 331 L CB -0.118 41.970 42.059 0.049 0.000 0.889 331 L HN 0.079 nan 8.230 nan 0.000 0.432 332 L N -0.001 121.238 121.223 0.027 0.000 2.325 332 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 332 L C -0.957 175.869 176.870 -0.072 0.000 1.004 332 L CA -0.478 54.323 54.840 -0.064 0.000 0.823 332 L CB 1.606 43.652 42.059 -0.021 0.000 1.236 332 L HN -0.129 nan 8.230 nan 0.000 0.415 333 L N 2.613 123.710 121.223 -0.210 0.000 2.303 333 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 333 L C -0.694 175.946 176.870 -0.384 0.000 1.011 333 L CA -0.484 54.298 54.840 -0.097 0.000 0.818 333 L CB 1.994 44.050 42.059 -0.005 0.000 1.326 333 L HN 0.422 nan 8.230 nan 0.000 0.435 334 F N 0.662 120.649 119.950 0.063 0.000 2.622 334 F HA 0.470 4.997 4.527 -0.000 0.000 0.338 334 F C -1.893 173.936 175.800 0.047 0.000 1.334 334 F CA -1.529 56.510 58.000 0.065 0.000 1.179 334 F CB 0.464 39.503 39.000 0.065 0.000 1.471 334 F HN 0.356 nan 8.300 nan 0.000 0.576 335 P HA 0.238 nan 4.420 nan 0.000 0.269 335 P C -0.064 177.288 177.300 0.087 0.000 1.217 335 P CA -0.108 63.044 63.100 0.086 0.000 0.783 335 P CB 1.015 32.737 31.700 0.037 0.000 0.898 344 P HA 0.626 nan 4.420 nan 0.000 0.287 344 P C -2.836 174.456 177.300 -0.014 0.000 1.270 344 P CA -1.325 61.766 63.100 -0.016 0.000 0.844 344 P CB -0.087 31.590 31.700 -0.038 0.000 1.068 345 P HA 0.105 nan 4.420 nan 0.000 0.271 345 P C 0.288 177.600 177.300 0.021 0.000 1.218 345 P CA -0.068 63.044 63.100 0.020 0.000 0.780 345 P CB 0.632 32.361 31.700 0.048 0.000 0.901 346 T N -1.436 113.148 114.554 0.050 0.000 2.986 346 T HA 0.173 4.523 4.350 -0.000 0.000 0.264 346 T C 0.656 175.416 174.700 0.100 0.000 0.964 346 T CA -0.396 61.741 62.100 0.063 0.000 0.895 346 T CB 0.188 69.071 68.868 0.025 0.000 1.163 346 T HN 0.555 nan 8.240 nan 0.000 0.517 347 R N 0.277 120.839 120.500 0.103 0.000 2.807 347 R HA 0.858 5.198 4.340 -0.000 0.000 0.276 347 R C -1.914 174.458 176.300 0.120 0.000 0.979 347 R CA -1.170 54.984 56.100 0.090 0.000 0.928 347 R CB 1.677 31.982 30.300 0.009 0.000 1.191 347 R HN 0.122 nan 8.270 nan 0.000 0.471 348 L N 0.166 121.459 121.223 0.117 0.000 2.370 348 L HA 0.632 4.972 4.340 -0.000 0.000 0.266 348 L C -1.124 175.769 176.870 0.038 0.000 1.002 348 L CA -0.279 54.565 54.840 0.008 0.000 0.818 348 L CB 2.458 44.584 42.059 0.112 0.000 1.325 348 L HN 0.836 nan 8.230 nan 0.000 0.418 349 S N 3.186 118.838 115.700 -0.081 0.000 2.536 349 S HA 0.827 5.297 4.470 -0.000 0.000 0.287 349 S C -0.998 173.600 174.600 -0.004 0.000 1.101 349 S CA -0.417 57.772 58.200 -0.017 0.000 0.950 349 S CB 1.171 64.341 63.200 -0.050 0.000 1.056 349 S HN 0.700 nan 8.310 nan 0.000 0.481 350 L N 2.440 123.715 121.223 0.086 0.000 2.242 350 L HA 0.824 5.164 4.340 -0.000 0.000 0.261 350 L C -0.287 176.655 176.870 0.121 0.000 1.052 350 L CA -0.267 54.641 54.840 0.114 0.000 0.972 350 L CB 1.982 44.155 42.059 0.190 0.000 1.562 350 L HN 0.770 nan 8.230 nan 0.000 0.509 370 H N 1.390 120.413 119.070 -0.078 0.000 2.848 370 H HA 0.463 5.019 4.556 -0.000 0.000 0.317 370 H C -0.366 174.819 175.328 -0.239 0.000 1.046 370 H CA 1.338 57.283 56.048 -0.171 0.000 1.470 370 H CB 0.997 30.733 29.762 -0.044 0.000 1.483 370 H HN 0.861 nan 8.280 nan 0.000 0.548 371 D N 1.526 121.716 120.400 -0.351 0.000 2.645 371 D HA 0.465 5.105 4.640 -0.000 0.000 0.228 371 D C -1.223 174.692 176.300 -0.641 0.000 1.148 371 D CA -0.772 53.033 54.000 -0.325 0.000 0.860 371 D CB 1.208 41.917 40.800 -0.151 0.000 1.548 371 D HN 0.258 nan 8.370 nan 0.000 0.460 372 F N -0.160 119.710 119.950 -0.134 0.000 2.576 372 F HA 0.635 5.162 4.527 -0.000 0.000 0.313 372 F C 0.260 175.783 175.800 -0.462 0.000 1.078 372 F CA -0.998 56.800 58.000 -0.337 0.000 0.921 372 F CB 2.688 41.470 39.000 -0.363 0.000 1.232 372 F HN 0.316 nan 8.300 nan 0.000 0.459 373 S N 1.706 117.137 115.700 -0.448 0.000 2.537 373 S HA 0.863 5.333 4.470 -0.000 0.000 0.301 373 S C -1.163 172.983 174.600 -0.758 0.000 1.092 373 S CA -0.304 57.657 58.200 -0.398 0.000 1.048 373 S CB 0.652 63.721 63.200 -0.218 0.000 1.053 373 S HN 0.451 nan 8.310 nan 0.000 0.501 374 F N 0.252 120.206 119.950 0.008 0.000 2.726 374 F HA 0.400 4.927 4.527 -0.000 0.000 0.324 374 F C 1.119 176.873 175.800 -0.077 0.000 1.140 374 F CA -0.944 57.026 58.000 -0.050 0.000 0.964 374 F CB 0.899 39.875 39.000 -0.040 0.000 1.399 374 F HN 0.431 nan 8.300 nan 0.000 0.491 375 D N 0.057 120.494 120.400 0.062 0.000 2.178 375 D HA -0.040 4.600 4.640 -0.000 0.000 0.202 375 D C 0.458 176.820 176.300 0.104 0.000 0.974 375 D CA 1.480 55.474 54.000 -0.011 0.000 0.841 375 D CB 0.382 41.065 40.800 -0.195 0.000 0.953 375 D HN 0.259 nan 8.370 nan 0.000 0.478 376 R N -0.440 120.173 120.500 0.188 0.000 2.629 376 R HA 0.377 4.716 4.340 -0.000 0.000 0.266 376 R C -2.040 174.236 176.300 -0.041 0.000 1.051 376 R CA -0.453 55.660 56.100 0.022 0.000 0.895 376 R CB 1.988 32.170 30.300 -0.196 0.000 1.246 376 R HN -0.262 nan 8.270 nan 0.000 0.459 377 V N 4.378 124.223 119.914 -0.115 0.000 2.409 377 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 377 V C -0.982 175.040 176.094 -0.121 0.000 1.020 377 V CA -0.540 61.777 62.300 0.030 0.000 0.848 377 V CB 1.390 33.369 31.823 0.260 0.000 0.990 377 V HN 0.530 nan 8.190 nan 0.000 0.430 378 F N 7.353 127.419 119.950 0.193 0.000 2.361 378 F HA 0.503 5.030 4.527 -0.000 0.000 0.364 378 F C -1.729 174.093 175.800 0.035 0.000 1.120 378 F CA -2.553 55.507 58.000 0.100 0.000 1.102 378 F CB 1.210 40.271 39.000 0.102 0.000 1.183 378 F HN 0.318 nan 8.300 nan 0.000 0.476 379 P HA 0.125 nan 4.420 nan 0.000 0.274 379 P C -2.124 175.077 177.300 -0.164 0.000 1.256 379 P CA -1.505 61.346 63.100 -0.416 0.000 0.795 379 P CB 0.575 31.905 31.700 -0.616 0.000 1.038 380 P HA -0.135 nan 4.420 nan 0.000 0.219 380 P C 1.480 178.745 177.300 -0.058 0.000 1.146 380 P CA 1.703 64.757 63.100 -0.077 0.000 0.808 380 P CB -0.681 30.978 31.700 -0.068 0.000 0.779 381 G N 0.178 108.934 108.800 -0.073 0.000 2.848 381 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.208 381 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.208 381 G C 0.557 175.455 174.900 -0.004 0.000 1.152 381 G CA 0.096 45.173 45.100 -0.038 0.000 0.789 381 G HN 0.446 nan 8.290 nan 0.000 0.531 382 S N 0.220 115.933 115.700 0.020 0.000 2.531 382 S HA 0.552 5.021 4.470 -0.000 0.000 0.279 382 S C 0.640 175.254 174.600 0.024 0.000 1.305 382 S CA -0.275 57.959 58.200 0.058 0.000 1.058 382 S CB 1.728 65.028 63.200 0.167 0.000 0.899 382 S HN 0.306 nan 8.310 nan 0.000 0.493 383 G N 1.619 110.428 108.800 0.016 0.000 2.507 383 G HA2 0.270 4.230 3.960 -0.000 0.000 0.271 383 G HA3 0.270 4.230 3.960 -0.000 0.000 0.271 383 G C 0.710 175.582 174.900 -0.047 0.000 1.189 383 G CA -0.656 44.445 45.100 0.001 0.000 0.859 383 G HN 0.728 nan 8.290 nan 0.000 0.542 384 Q N 0.303 120.066 119.800 -0.061 0.000 2.135 384 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 384 Q C 2.199 178.133 176.000 -0.109 0.000 0.981 384 Q CA 1.883 57.604 55.803 -0.137 0.000 0.856 384 Q CB -0.195 28.424 28.738 -0.198 0.000 0.902 384 Q HN 0.858 nan 8.270 nan 0.000 0.425 385 D N 0.427 120.791 120.400 -0.061 0.000 2.144 385 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 385 D C 1.757 178.071 176.300 0.024 0.000 0.984 385 D CA 1.970 55.966 54.000 -0.008 0.000 0.834 385 D CB -0.540 40.258 40.800 -0.004 0.000 0.955 385 D HN 0.386 nan 8.370 nan 0.000 0.465 386 E N 0.927 121.127 120.200 0.000 0.000 2.152 386 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 386 E C 2.494 179.097 176.600 0.005 0.000 0.983 386 E CA 1.135 57.554 56.400 0.032 0.000 0.818 386 E CB -1.021 28.720 29.700 0.068 0.000 0.758 386 E HN 0.247 nan 8.360 nan 0.000 0.467 387 V N -0.377 119.433 119.914 -0.172 0.000 2.358 387 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 387 V C 2.319 178.297 176.094 -0.194 0.000 1.047 387 V CA 1.810 63.840 62.300 -0.449 0.000 1.035 387 V CB -0.488 30.948 31.823 -0.645 0.000 0.658 387 V HN 0.670 nan 8.190 nan 0.000 0.452 388 F N 1.621 121.431 119.950 -0.232 0.000 2.206 388 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 388 F C 2.655 178.366 175.800 -0.148 0.000 1.090 388 F CA 1.808 59.692 58.000 -0.193 0.000 1.323 388 F CB -0.471 38.405 39.000 -0.206 0.000 1.028 388 F HN 0.127 nan 8.300 nan 0.000 0.492 389 E N 0.314 120.429 120.200 -0.141 0.000 2.160 389 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 389 E C 2.086 178.536 176.600 -0.250 0.000 0.991 389 E CA 1.441 57.717 56.400 -0.206 0.000 0.810 389 E CB -0.655 29.026 29.700 -0.033 0.000 0.742 389 E HN 0.633 nan 8.360 nan 0.000 0.466 390 E N 0.730 120.831 120.200 -0.165 0.000 2.160 390 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 390 E C 1.872 178.343 176.600 -0.215 0.000 0.991 390 E CA 1.851 58.173 56.400 -0.131 0.000 0.810 390 E CB -0.398 29.271 29.700 -0.052 0.000 0.742 390 E HN 0.828 nan 8.360 nan 0.000 0.466 391 I N -4.066 116.287 120.570 -0.362 0.000 3.974 391 I HA 0.507 4.676 4.170 -0.000 0.000 0.334 391 I C 1.614 177.397 176.117 -0.557 0.000 1.437 391 I CA 0.231 61.336 61.300 -0.325 0.000 1.113 391 I CB 0.379 38.278 38.000 -0.169 0.000 1.063 391 I HN 0.023 nan 8.210 nan 0.000 0.400 392 A N 1.897 124.246 122.820 -0.785 0.000 1.865 392 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 392 A C 2.336 179.605 177.584 -0.525 0.000 1.191 392 A CA 1.837 53.278 52.037 -0.994 0.000 0.623 392 A CB -0.461 18.061 19.000 -0.797 0.000 0.826 392 A HN 0.491 nan 8.150 nan 0.000 0.444 393 M N -0.593 118.844 119.600 -0.273 0.000 2.229 393 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 393 M C 2.109 178.347 176.300 -0.103 0.000 1.063 393 M CA 1.164 56.396 55.300 -0.113 0.000 1.114 393 M CB -0.933 31.623 32.600 -0.072 0.000 1.387 393 M HN 0.434 nan 8.290 nan 0.000 0.420 394 L N -1.128 120.017 121.223 -0.129 0.000 2.093 394 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 394 L C 2.371 179.199 176.870 -0.070 0.000 1.085 394 L CA 0.667 55.449 54.840 -0.096 0.000 0.755 394 L CB -0.775 41.248 42.059 -0.061 0.000 0.904 394 L HN 0.043 nan 8.230 nan 0.000 0.435 395 V N -0.325 119.528 119.914 -0.101 0.000 2.407 395 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 395 V C 2.479 178.594 176.094 0.035 0.000 1.055 395 V CA 1.591 63.874 62.300 -0.029 0.000 1.049 395 V CB -0.528 31.274 31.823 -0.034 0.000 0.662 395 V HN 0.507 nan 8.190 nan 0.000 0.455 396 Q N 0.438 120.263 119.800 0.041 0.000 2.135 396 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 396 Q C 2.354 178.389 176.000 0.059 0.000 0.981 396 Q CA 1.917 57.775 55.803 0.092 0.000 0.856 396 Q CB -0.356 28.445 28.738 0.104 0.000 0.902 396 Q HN 0.817 nan 8.270 nan 0.000 0.425 397 S N 0.024 115.748 115.700 0.040 0.000 2.537 397 S HA -0.036 4.434 4.470 -0.000 0.000 0.240 397 S C 1.846 176.570 174.600 0.206 0.000 0.981 397 S CA 0.700 58.956 58.200 0.094 0.000 0.948 397 S CB -0.077 63.072 63.200 -0.084 0.000 0.759 397 S HN 0.375 nan 8.310 nan 0.000 0.531 398 A N 1.536 124.440 122.820 0.139 0.000 2.119 398 A HA 0.335 4.655 4.320 -0.000 0.000 0.216 398 A C 2.051 179.708 177.584 0.122 0.000 1.152 398 A CA 0.496 52.620 52.037 0.145 0.000 0.708 398 A CB -0.592 18.484 19.000 0.126 0.000 0.805 398 A HN 0.573 nan 8.150 nan 0.000 0.460 399 L N -0.989 120.277 121.223 0.073 0.000 2.362 399 L HA -0.065 4.275 4.340 -0.000 0.000 0.219 399 L C 1.239 178.135 176.870 0.044 0.000 1.134 399 L CA 1.130 55.975 54.840 0.008 0.000 0.807 399 L CB -0.172 41.772 42.059 -0.192 0.000 0.927 399 L HN 0.251 nan 8.230 nan 0.000 0.447 400 D N -0.858 119.581 120.400 0.064 0.000 2.538 400 D HA 0.231 4.871 4.640 -0.000 0.000 0.231 400 D C 1.151 177.446 176.300 -0.008 0.000 1.229 400 D CA 0.591 54.612 54.000 0.035 0.000 0.828 400 D CB 0.621 41.489 40.800 0.114 0.000 1.035 400 D HN 0.196 nan 8.370 nan 0.000 0.495 401 G N -0.031 108.771 108.800 0.002 0.000 2.194 401 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.236 401 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.236 401 G C -0.074 174.753 174.900 -0.122 0.000 0.987 401 G CA -0.246 44.800 45.100 -0.091 0.000 0.635 401 G HN 0.310 nan 8.290 nan 0.000 0.520 402 Y N 1.796 122.111 120.300 0.025 0.000 2.336 402 Y HA 0.488 5.038 4.550 -0.000 0.000 0.335 402 Y C -1.847 174.070 175.900 0.029 0.000 1.046 402 Y CA -2.115 56.000 58.100 0.025 0.000 1.198 402 Y CB 1.085 39.559 38.460 0.022 0.000 1.182 402 Y HN -0.013 nan 8.280 nan 0.000 0.502 403 P HA 0.088 nan 4.420 nan 0.000 0.271 403 P C -0.975 176.399 177.300 0.123 0.000 1.216 403 P CA -0.039 63.130 63.100 0.116 0.000 0.776 403 P CB 0.883 32.632 31.700 0.081 0.000 0.881 404 V N 3.735 123.702 119.914 0.088 0.000 2.531 404 V HA 0.344 4.463 4.120 -0.000 0.000 0.301 404 V C -0.447 175.661 176.094 0.025 0.000 1.034 404 V CA -0.356 61.982 62.300 0.063 0.000 0.865 404 V CB 1.980 33.840 31.823 0.060 0.000 0.995 404 V HN 0.669 nan 8.190 nan 0.000 0.424 405 C N 7.544 126.843 119.300 -0.001 0.000 2.346 405 C HA 0.694 5.154 4.460 -0.000 0.000 0.326 405 C C -0.447 174.408 174.990 -0.225 0.000 1.224 405 C CA -0.456 58.485 59.018 -0.129 0.000 1.408 405 C CB -0.550 27.133 27.740 -0.095 0.000 2.089 405 C HN 0.810 nan 8.230 nan 0.000 0.456 406 I N 5.973 126.375 120.570 -0.280 0.000 2.404 406 I HA 0.535 4.704 4.170 -0.000 0.000 0.293 406 I C -0.734 175.219 176.117 -0.274 0.000 0.992 406 I CA -0.219 61.014 61.300 -0.111 0.000 1.149 406 I CB 1.320 39.366 38.000 0.076 0.000 1.315 406 I HN 0.428 nan 8.210 nan 0.000 0.446 407 F N 3.832 123.940 119.950 0.262 0.000 2.522 407 F HA 0.725 5.251 4.527 -0.000 0.000 0.324 407 F C 0.273 176.265 175.800 0.320 0.000 1.077 407 F CA -0.749 57.402 58.000 0.252 0.000 0.944 407 F CB 1.958 41.099 39.000 0.236 0.000 1.175 407 F HN 0.383 nan 8.300 nan 0.000 0.468 408 A N 2.817 125.907 122.820 0.450 0.000 2.304 408 A HA 0.661 4.981 4.320 -0.000 0.000 0.314 408 A C -2.067 175.733 177.584 0.360 0.000 1.187 408 A CA -0.558 51.696 52.037 0.361 0.000 0.810 408 A CB 0.446 19.559 19.000 0.188 0.000 1.183 408 A HN 0.758 nan 8.150 nan 0.000 0.487 409 Y N 1.639 122.063 120.300 0.207 0.000 2.425 409 Y HA 0.640 5.189 4.550 -0.000 0.000 0.344 409 Y C 0.241 176.189 175.900 0.079 0.000 0.969 409 Y CA 0.549 58.720 58.100 0.119 0.000 1.052 409 Y CB 2.105 40.635 38.460 0.118 0.000 1.215 409 Y HN 1.298 nan 8.280 nan 0.000 0.451 410 G N 4.384 112.962 108.800 -0.370 0.000 2.347 410 G HA2 0.181 4.140 3.960 -0.000 0.000 0.303 410 G HA3 0.181 4.140 3.960 -0.000 0.000 0.303 410 G C -1.924 172.828 174.900 -0.248 0.000 1.481 410 G CA -0.967 44.015 45.100 -0.197 0.000 0.914 410 G HN 0.854 nan 8.290 nan 0.000 0.638 411 Q N -0.124 119.588 119.800 -0.147 0.000 2.474 411 Q HA 0.401 4.741 4.340 -0.000 0.000 0.256 411 Q C 0.038 175.988 176.000 -0.082 0.000 1.048 411 Q CA 0.344 56.078 55.803 -0.116 0.000 0.922 411 Q CB 0.180 28.879 28.738 -0.065 0.000 1.288 411 Q HN 0.405 nan 8.270 nan 0.000 0.484 412 T N 1.509 116.019 114.554 -0.072 0.000 2.905 412 T HA 0.279 4.628 4.350 -0.000 0.000 0.299 412 T C 1.109 175.787 174.700 -0.036 0.000 1.024 412 T CA 0.930 63.000 62.100 -0.050 0.000 1.151 412 T CB 0.097 68.938 68.868 -0.045 0.000 0.987 412 T HN 0.976 nan 8.240 nan 0.000 0.535 413 G N 2.174 110.957 108.800 -0.028 0.000 2.213 413 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.236 413 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.236 413 G C 1.207 176.093 174.900 -0.023 0.000 0.991 413 G CA 0.641 45.725 45.100 -0.025 0.000 0.629 413 G HN 0.967 nan 8.290 nan 0.000 0.517 414 S N -0.332 115.358 115.700 -0.016 0.000 2.461 414 S HA 0.422 4.892 4.470 -0.000 0.000 0.228 414 S C 2.009 176.613 174.600 0.007 0.000 1.005 414 S CA 1.520 59.719 58.200 -0.002 0.000 0.942 414 S CB 0.321 63.525 63.200 0.007 0.000 0.776 414 S HN 2.367 nan 8.310 nan 0.000 0.514 415 G N 0.968 109.776 108.800 0.014 0.000 2.147 415 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.128 415 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.128 415 G C 0.543 175.494 174.900 0.084 0.000 1.026 415 G CA 0.093 45.219 45.100 0.044 0.000 0.693 415 G HN 0.398 nan 8.290 nan 0.000 0.499 416 K N -0.183 120.253 120.400 0.060 0.000 1.985 416 K HA -0.068 4.252 4.320 -0.000 0.000 0.210 416 K C 2.551 179.179 176.600 0.047 0.000 1.047 416 K CA 2.024 58.347 56.287 0.060 0.000 0.932 416 K CB -0.274 32.258 32.500 0.054 0.000 0.716 416 K HN 0.312 nan 8.250 nan 0.000 0.439 417 T N 0.963 115.549 114.554 0.054 0.000 2.821 417 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 417 T C 1.519 176.237 174.700 0.029 0.000 1.046 417 T CA 0.933 63.054 62.100 0.036 0.000 1.139 417 T CB -0.310 68.579 68.868 0.036 0.000 0.871 417 T HN 0.184 nan 8.240 nan 0.000 0.454 418 F N 2.089 121.994 119.950 -0.074 0.000 2.171 418 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 418 F C 2.393 178.110 175.800 -0.137 0.000 1.090 418 F CA 1.149 59.092 58.000 -0.095 0.000 1.293 418 F CB -0.575 38.377 39.000 -0.079 0.000 1.013 418 F HN 0.033 nan 8.300 nan 0.000 0.486 419 T N 0.707 115.268 114.554 0.011 0.000 2.821 419 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 419 T C 1.977 176.491 174.700 -0.308 0.000 1.046 419 T CA 1.518 63.512 62.100 -0.178 0.000 1.139 419 T CB -0.055 68.707 68.868 -0.177 0.000 0.871 419 T HN 0.162 nan 8.240 nan 0.000 0.454 420 M N 0.479 119.942 119.600 -0.228 0.000 2.276 420 M HA 0.153 4.633 4.480 -0.000 0.000 0.262 420 M C 2.200 178.325 176.300 -0.292 0.000 1.098 420 M CA 1.382 56.538 55.300 -0.240 0.000 1.167 420 M CB -0.698 31.825 32.600 -0.129 0.000 1.337 420 M HN 0.258 nan 8.290 nan 0.000 0.446 421 E N -0.257 119.795 120.200 -0.247 0.000 2.057 421 E HA 0.232 4.582 4.350 -0.000 0.000 0.190 421 E C 0.921 177.316 176.600 -0.342 0.000 0.969 421 E CA 0.590 56.827 56.400 -0.273 0.000 0.812 421 E CB 0.269 29.870 29.700 -0.165 0.000 0.777 421 E HN 0.535 nan 8.360 nan 0.000 0.455 422 G N 0.126 108.686 108.800 -0.400 0.000 2.526 422 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.250 422 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.250 422 G C 0.062 174.744 174.900 -0.363 0.000 1.289 422 G CA -0.801 43.954 45.100 -0.576 0.000 0.947 422 G HN 0.432 nan 8.290 nan 0.000 0.517 423 G N -0.318 108.301 108.800 -0.302 0.000 2.569 423 G HA2 0.569 4.529 3.960 -0.000 0.000 0.249 423 G HA3 0.569 4.529 3.960 -0.000 0.000 0.249 423 G C -0.484 174.370 174.900 -0.076 0.000 1.216 423 G CA 0.138 45.199 45.100 -0.064 0.000 0.845 423 G HN 0.701 nan 8.290 nan 0.000 0.568 424 P HA 0.132 nan 4.420 nan 0.000 0.252 424 P C 1.205 178.556 177.300 0.084 0.000 1.218 424 P CA 0.336 63.434 63.100 -0.002 0.000 0.807 424 P CB 0.446 32.160 31.700 0.023 0.000 1.072 425 G N 0.191 109.025 108.800 0.056 0.000 2.525 425 G HA2 0.316 4.276 3.960 -0.000 0.000 0.276 425 G HA3 0.316 4.276 3.960 -0.000 0.000 0.276 425 G C 0.881 175.821 174.900 0.068 0.000 1.388 425 G CA 0.090 45.227 45.100 0.062 0.000 1.050 425 G HN 0.145 nan 8.290 nan 0.000 0.520 426 G N -1.238 107.589 108.800 0.044 0.000 3.502 426 G HA2 0.167 4.127 3.960 -0.000 0.000 0.267 426 G HA3 0.167 4.127 3.960 -0.000 0.000 0.267 426 G C 0.192 175.089 174.900 -0.006 0.000 1.090 426 G CA -0.067 45.054 45.100 0.034 0.000 0.795 426 G HN 0.514 nan 8.290 nan 0.000 0.535 427 D N 1.381 121.773 120.400 -0.013 0.000 2.451 427 D HA 0.086 4.726 4.640 -0.000 0.000 0.254 427 D C -1.129 175.141 176.300 -0.050 0.000 1.204 427 D CA -1.591 52.395 54.000 -0.023 0.000 0.896 427 D CB 1.935 42.729 40.800 -0.010 0.000 1.136 427 D HN 0.057 nan 8.370 nan 0.000 0.499 428 P HA -0.086 nan 4.420 nan 0.000 0.221 428 P C 0.943 178.192 177.300 -0.085 0.000 1.150 428 P CA 0.959 64.016 63.100 -0.071 0.000 0.800 428 P CB 0.229 31.897 31.700 -0.054 0.000 0.787 429 Q N -0.956 118.807 119.800 -0.061 0.000 2.488 429 Q HA 0.047 4.387 4.340 -0.000 0.000 0.211 429 Q C 1.337 177.292 176.000 -0.075 0.000 0.967 429 Q CA 0.657 56.426 55.803 -0.056 0.000 0.926 429 Q CB -0.239 28.486 28.738 -0.023 0.000 0.992 429 Q HN 0.348 nan 8.270 nan 0.000 0.506 430 L N -0.064 121.095 121.223 -0.107 0.000 2.766 430 L HA 0.205 4.545 4.340 -0.000 0.000 0.242 430 L C 0.178 176.831 176.870 -0.361 0.000 1.136 430 L CA -0.184 54.546 54.840 -0.185 0.000 0.933 430 L CB 0.416 42.440 42.059 -0.058 0.000 1.241 430 L HN 0.086 nan 8.230 nan 0.000 0.522 431 E N 0.694 120.725 120.200 -0.282 0.000 2.413 431 E HA 0.199 4.549 4.350 -0.000 0.000 0.263 431 E C 0.440 176.800 176.600 -0.400 0.000 1.015 431 E CA 0.147 56.354 56.400 -0.321 0.000 0.916 431 E CB 1.220 30.766 29.700 -0.257 0.000 0.947 431 E HN 0.237 nan 8.360 nan 0.000 0.440 432 G N 1.557 110.100 108.800 -0.428 0.000 2.641 432 G HA2 0.196 4.156 3.960 -0.000 0.000 0.239 432 G HA3 0.196 4.156 3.960 -0.000 0.000 0.239 432 G C 0.748 175.408 174.900 -0.399 0.000 1.402 432 G CA -0.512 44.325 45.100 -0.439 0.000 1.046 432 G HN 0.475 nan 8.290 nan 0.000 0.565 433 L N -0.384 120.618 121.223 -0.368 0.000 2.156 433 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 433 L C 2.822 179.467 176.870 -0.375 0.000 1.095 433 L CA 0.514 55.170 54.840 -0.305 0.000 0.770 433 L CB -0.363 41.558 42.059 -0.231 0.000 0.914 433 L HN 0.403 nan 8.230 nan 0.000 0.439 434 I N 0.344 120.650 120.570 -0.440 0.000 2.113 434 I HA -0.196 3.974 4.170 -0.000 0.000 0.238 434 I C -0.203 175.593 176.117 -0.535 0.000 1.070 434 I CA 1.546 62.499 61.300 -0.579 0.000 1.332 434 I CB -1.491 36.003 38.000 -0.844 0.000 1.044 434 I HN 0.205 nan 8.210 nan 0.000 0.402 435 P HA -0.143 nan 4.420 nan 0.000 0.217 435 P C 1.368 178.398 177.300 -0.451 0.000 1.150 435 P CA 1.612 64.473 63.100 -0.399 0.000 0.832 435 P CB -0.208 31.297 31.700 -0.325 0.000 0.787 436 R N -0.007 120.147 120.500 -0.577 0.000 2.092 436 R HA 0.028 4.368 4.340 -0.000 0.000 0.231 436 R C 2.507 178.128 176.300 -1.132 0.000 1.119 436 R CA 1.309 56.882 56.100 -0.878 0.000 0.970 436 R CB -1.046 28.595 30.300 -1.098 0.000 0.864 436 R HN 0.136 nan 8.270 nan 0.000 0.440 437 A N 1.254 123.583 122.820 -0.819 0.000 1.902 437 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 437 A C 2.030 179.407 177.584 -0.345 0.000 1.181 437 A CA 1.217 53.044 52.037 -0.349 0.000 0.623 437 A CB -0.306 18.620 19.000 -0.122 0.000 0.818 437 A HN 0.087 nan 8.150 nan 0.000 0.443 438 L N -0.519 120.411 121.223 -0.489 0.000 2.072 438 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 438 L C 2.533 178.848 176.870 -0.925 0.000 1.079 438 L CA 1.964 56.332 54.840 -0.787 0.000 0.752 438 L CB -0.771 40.873 42.059 -0.691 0.000 0.906 438 L HN 0.493 nan 8.230 nan 0.000 0.436 439 R N -1.124 119.092 120.500 -0.473 0.000 2.119 439 R HA -0.283 4.057 4.340 -0.000 0.000 0.246 439 R C 2.386 178.584 176.300 -0.170 0.000 1.146 439 R CA 2.112 58.090 56.100 -0.205 0.000 0.962 439 R CB -0.366 29.830 30.300 -0.173 0.000 0.863 439 R HN 0.460 nan 8.270 nan 0.000 0.442 440 H N 0.110 119.018 119.070 -0.269 0.000 2.299 440 H HA -0.029 4.527 4.556 -0.000 0.000 0.302 440 H C 2.090 177.344 175.328 -0.124 0.000 1.078 440 H CA 2.132 58.123 56.048 -0.094 0.000 1.323 440 H CB -0.206 29.628 29.762 0.121 0.000 1.381 440 H HN 0.152 nan 8.280 nan 0.000 0.498 441 L N -0.650 120.476 121.223 -0.161 0.000 2.043 441 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 441 L C 2.184 178.899 176.870 -0.258 0.000 1.075 441 L CA 1.111 55.800 54.840 -0.252 0.000 0.752 441 L CB -0.540 41.277 42.059 -0.403 0.000 0.891 441 L HN 0.278 nan 8.230 nan 0.000 0.432 442 F N 0.407 120.180 119.950 -0.295 0.000 2.095 442 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 442 F C 3.024 178.758 175.800 -0.110 0.000 1.104 442 F CA 1.518 59.394 58.000 -0.207 0.000 1.232 442 F CB -1.334 37.550 39.000 -0.192 0.000 0.987 442 F HN 0.200 nan 8.300 nan 0.000 0.475 443 S N -0.579 115.140 115.700 0.032 0.000 2.414 443 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 443 S C 2.006 176.559 174.600 -0.079 0.000 1.022 443 S CA 0.962 59.149 58.200 -0.021 0.000 0.958 443 S CB -0.906 62.258 63.200 -0.058 0.000 0.797 443 S HN 0.110 nan 8.310 nan 0.000 0.493 444 V N 2.381 122.191 119.914 -0.175 0.000 2.427 444 V HA -0.014 4.106 4.120 -0.000 0.000 0.248 444 V C 3.135 179.173 176.094 -0.094 0.000 1.051 444 V CA 1.519 63.720 62.300 -0.165 0.000 1.048 444 V CB -1.385 30.297 31.823 -0.234 0.000 0.666 444 V HN 0.659 nan 8.190 nan 0.000 0.456 445 A N -0.603 122.178 122.820 -0.066 0.000 1.969 445 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 445 A C 2.295 179.953 177.584 0.123 0.000 1.169 445 A CA 2.060 54.083 52.037 -0.022 0.000 0.635 445 A CB -0.514 18.567 19.000 0.135 0.000 0.810 445 A HN 0.470 nan 8.150 nan 0.000 0.445 446 Q N -0.509 119.354 119.800 0.106 0.000 2.123 446 Q HA -0.122 4.218 4.340 -0.000 0.000 0.199 446 Q C 2.215 178.262 176.000 0.079 0.000 0.966 446 Q CA 1.725 57.588 55.803 0.100 0.000 0.845 446 Q CB -0.552 28.229 28.738 0.071 0.000 0.907 446 Q HN 0.861 nan 8.270 nan 0.000 0.439 447 E N 0.475 120.704 120.200 0.048 0.000 2.097 447 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 447 E C 2.055 178.706 176.600 0.086 0.000 1.000 447 E CA 1.461 57.889 56.400 0.046 0.000 0.804 447 E CB -0.512 29.196 29.700 0.013 0.000 0.740 447 E HN 0.730 nan 8.360 nan 0.000 0.454 448 L N 1.062 122.351 121.223 0.111 0.000 2.552 448 L HA 0.009 4.349 4.340 -0.000 0.000 0.227 448 L C 2.469 179.516 176.870 0.296 0.000 1.146 448 L CA 1.024 55.987 54.840 0.204 0.000 0.858 448 L CB -0.311 41.855 42.059 0.178 0.000 0.969 448 L HN 0.319 nan 8.230 nan 0.000 0.451 449 S N -0.979 114.852 115.700 0.218 0.000 2.470 449 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 449 S C 1.878 176.541 174.600 0.104 0.000 1.006 449 S CA 0.594 58.905 58.200 0.184 0.000 0.934 449 S CB -0.249 63.044 63.200 0.155 0.000 0.778 449 S HN 0.370 nan 8.310 nan 0.000 0.517 450 G N 0.964 109.825 108.800 0.101 0.000 2.848 450 G HA2 0.085 4.044 3.960 -0.000 0.000 0.208 450 G HA3 0.085 4.044 3.960 -0.000 0.000 0.208 450 G C 1.156 176.103 174.900 0.078 0.000 1.152 450 G CA -0.034 45.108 45.100 0.069 0.000 0.789 450 G HN 0.679 nan 8.290 nan 0.000 0.531 451 Q N -0.710 119.167 119.800 0.128 0.000 2.194 451 Q HA 0.358 4.698 4.340 -0.000 0.000 0.214 451 Q C 1.455 177.495 176.000 0.066 0.000 0.838 451 Q CA 0.272 56.174 55.803 0.164 0.000 0.972 451 Q CB 1.131 30.035 28.738 0.277 0.000 1.131 451 Q HN 0.375 nan 8.270 nan 0.000 0.498 452 G N 0.519 109.235 108.800 -0.139 0.000 2.253 452 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.209 452 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.209 452 G C -0.506 173.951 174.900 -0.738 0.000 0.997 452 G CA -0.763 43.933 45.100 -0.674 0.000 0.640 452 G HN 0.266 nan 8.290 nan 0.000 0.496 453 W N 1.927 123.087 121.300 -0.233 0.000 2.238 453 W HA 0.601 5.261 4.660 -0.000 0.000 0.321 453 W C 0.414 176.893 176.519 -0.067 0.000 1.293 453 W CA 0.347 57.617 57.345 -0.125 0.000 1.204 453 W CB 1.016 30.535 29.460 0.099 0.000 1.167 453 W HN 0.027 nan 8.180 nan 0.000 0.553 454 T N 3.379 117.976 114.554 0.071 0.000 2.807 454 T HA 0.423 4.773 4.350 -0.000 0.000 0.279 454 T C -1.185 173.486 174.700 -0.049 0.000 0.993 454 T CA -0.511 61.630 62.100 0.069 0.000 0.970 454 T CB 0.692 69.554 68.868 -0.010 0.000 0.950 454 T HN 0.114 nan 8.240 nan 0.000 0.441 455 Y N 0.825 121.159 120.300 0.056 0.000 2.587 455 Y HA 0.680 5.229 4.550 -0.000 0.000 0.337 455 Y C 0.504 176.280 175.900 -0.206 0.000 1.065 455 Y CA -0.677 57.354 58.100 -0.114 0.000 1.126 455 Y CB 2.253 40.604 38.460 -0.182 0.000 1.279 455 Y HN 0.609 nan 8.280 nan 0.000 0.489 456 S N 1.569 117.099 115.700 -0.284 0.000 2.572 456 S HA 0.726 5.196 4.470 -0.000 0.000 0.274 456 S C -1.964 172.427 174.600 -0.349 0.000 1.150 456 S CA -0.544 57.547 58.200 -0.182 0.000 0.944 456 S CB 0.270 63.435 63.200 -0.059 0.000 1.071 456 S HN 0.427 nan 8.310 nan 0.000 0.479 457 F N 2.947 123.011 119.950 0.190 0.000 2.529 457 F HA 0.693 5.220 4.527 -0.000 0.000 0.320 457 F C -0.283 175.603 175.800 0.144 0.000 1.118 457 F CA -0.809 57.299 58.000 0.181 0.000 0.915 457 F CB 2.308 41.457 39.000 0.249 0.000 1.161 457 F HN 0.350 nan 8.300 nan 0.000 0.445 458 V N 2.385 122.460 119.914 0.269 0.000 2.656 458 V HA 0.878 4.998 4.120 -0.000 0.000 0.307 458 V C -0.547 175.622 176.094 0.125 0.000 1.051 458 V CA -0.878 61.537 62.300 0.191 0.000 0.893 458 V CB 1.728 33.654 31.823 0.172 0.000 0.999 458 V HN 0.908 nan 8.190 nan 0.000 0.426 459 A N 2.910 125.751 122.820 0.034 0.000 2.365 459 A HA 0.947 5.267 4.320 -0.000 0.000 0.318 459 A C -0.401 176.986 177.584 -0.328 0.000 1.091 459 A CA -0.454 51.459 52.037 -0.207 0.000 0.763 459 A CB 2.059 20.976 19.000 -0.139 0.000 1.248 459 A HN 0.789 nan 8.150 nan 0.000 0.442 460 S N -0.133 115.226 115.700 -0.568 0.000 2.685 460 S HA 0.786 5.255 4.470 -0.000 0.000 0.282 460 S C -2.249 172.095 174.600 -0.427 0.000 1.159 460 S CA -0.293 57.597 58.200 -0.515 0.000 0.833 460 S CB 1.485 64.234 63.200 -0.752 0.000 1.151 460 S HN 0.942 nan 8.310 nan 0.000 0.485 461 Y N 1.769 121.884 120.300 -0.308 0.000 2.330 461 Y HA 0.544 5.093 4.550 -0.000 0.000 0.324 461 Y C -0.937 174.919 175.900 -0.073 0.000 1.093 461 Y CA -1.157 56.873 58.100 -0.116 0.000 1.103 461 Y CB 1.145 39.635 38.460 0.050 0.000 1.183 461 Y HN 0.645 nan 8.280 nan 0.000 0.433 462 V N 2.192 122.168 119.914 0.104 0.000 3.040 462 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 462 V C -1.171 174.923 176.094 -0.001 0.000 1.115 462 V CA -0.963 61.339 62.300 0.004 0.000 0.998 462 V CB 2.324 34.162 31.823 0.026 0.000 1.042 462 V HN 0.738 nan 8.190 nan 0.000 0.433 463 E N 2.110 122.303 120.200 -0.010 0.000 2.185 463 E HA 0.553 4.903 4.350 -0.000 0.000 0.261 463 E C -1.345 175.304 176.600 0.081 0.000 0.879 463 E CA -0.762 55.642 56.400 0.007 0.000 0.756 463 E CB 1.708 31.373 29.700 -0.058 0.000 1.152 463 E HN 0.795 nan 8.360 nan 0.000 0.416 464 I N 5.231 125.884 120.570 0.138 0.000 2.297 464 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 464 I C -0.993 175.218 176.117 0.155 0.000 1.033 464 I CA -0.664 60.738 61.300 0.170 0.000 1.253 464 I CB 0.451 38.612 38.000 0.268 0.000 1.396 464 I HN 0.502 nan 8.210 nan 0.000 0.476 465 Y N 7.269 127.563 120.300 -0.009 0.000 2.331 465 Y HA 0.256 4.806 4.550 -0.000 0.000 0.326 465 Y C 0.499 176.387 175.900 -0.021 0.000 1.020 465 Y CA -1.250 56.820 58.100 -0.049 0.000 1.136 465 Y CB 1.028 39.457 38.460 -0.051 0.000 1.157 465 Y HN 0.712 nan 8.280 nan 0.000 0.444 466 N N 4.915 123.306 118.700 -0.515 0.000 2.776 466 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 466 N C -0.412 174.954 175.510 -0.241 0.000 1.111 466 N CA 1.189 53.894 53.050 -0.574 0.000 0.711 466 N CB -0.428 37.393 38.487 -1.109 0.000 1.065 466 N HN 1.058 nan 8.380 nan 0.000 0.556 467 E N -3.064 117.069 120.200 -0.111 0.000 3.763 467 E HA -0.171 4.179 4.350 -0.000 0.000 0.319 467 E C -0.876 175.721 176.600 -0.004 0.000 0.804 467 E CA 1.316 57.695 56.400 -0.036 0.000 1.196 467 E CB -1.534 28.139 29.700 -0.045 0.000 1.607 467 E HN 0.493 nan 8.360 nan 0.000 0.431 468 T N 0.681 115.239 114.554 0.007 0.000 2.841 468 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 468 T C -0.209 174.539 174.700 0.080 0.000 1.000 468 T CA -0.546 61.581 62.100 0.045 0.000 0.977 468 T CB 2.532 71.435 68.868 0.058 0.000 0.979 468 T HN -0.015 nan 8.240 nan 0.000 0.446 469 V N 3.124 123.083 119.914 0.076 0.000 2.448 469 V HA 0.686 4.806 4.120 -0.000 0.000 0.295 469 V C 0.188 176.319 176.094 0.060 0.000 1.025 469 V CA -0.899 61.449 62.300 0.080 0.000 0.859 469 V CB 1.592 33.468 31.823 0.088 0.000 0.988 469 V HN 0.754 nan 8.190 nan 0.000 0.431 470 R N 1.650 122.177 120.500 0.046 0.000 2.807 470 R HA 0.541 4.881 4.340 -0.000 0.000 0.276 470 R C -1.101 175.196 176.300 -0.005 0.000 0.979 470 R CA -1.018 55.094 56.100 0.020 0.000 0.928 470 R CB 2.229 32.536 30.300 0.011 0.000 1.191 470 R HN 0.942 nan 8.270 nan 0.000 0.471 471 D N 0.742 121.135 120.400 -0.013 0.000 2.274 471 D HA 0.226 4.866 4.640 -0.000 0.000 0.239 471 D C 0.808 177.079 176.300 -0.047 0.000 1.104 471 D CA -0.396 53.586 54.000 -0.030 0.000 0.840 471 D CB 1.086 41.875 40.800 -0.018 0.000 1.100 471 D HN 0.461 nan 8.370 nan 0.000 0.477 472 L N 3.187 124.363 121.223 -0.078 0.000 2.478 472 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 472 L C 1.532 178.389 176.870 -0.022 0.000 1.140 472 L CA 0.405 55.181 54.840 -0.107 0.000 0.842 472 L CB 0.038 41.911 42.059 -0.310 0.000 0.953 472 L HN 0.446 nan 8.230 nan 0.000 0.452 473 L N -0.223 121.003 121.223 0.005 0.000 2.700 473 L HA 0.312 4.652 4.340 -0.000 0.000 0.234 473 L C 1.061 177.940 176.870 0.014 0.000 1.156 473 L CA -0.559 54.298 54.840 0.028 0.000 0.946 473 L CB -0.225 41.850 42.059 0.027 0.000 1.216 473 L HN 0.048 nan 8.230 nan 0.000 0.493 474 A N 0.755 123.577 122.820 0.003 0.000 2.546 474 A HA 0.277 4.596 4.320 -0.000 0.000 0.243 474 A C 1.265 178.857 177.584 0.013 0.000 1.063 474 A CA 0.682 52.723 52.037 0.007 0.000 0.757 474 A CB 0.160 19.161 19.000 0.002 0.000 0.991 474 A HN 0.445 nan 8.150 nan 0.000 0.503 475 T N 1.775 116.338 114.554 0.016 0.000 3.348 475 T HA 0.395 4.745 4.350 -0.000 0.000 0.233 475 T C 1.360 176.068 174.700 0.013 0.000 0.960 475 T CA 0.493 62.603 62.100 0.017 0.000 1.343 475 T CB -1.046 67.834 68.868 0.020 0.000 1.068 475 T HN 1.125 nan 8.240 nan 0.000 0.410 486 E N 3.657 123.904 120.200 0.079 0.000 2.343 486 E HA 0.799 5.149 4.350 -0.000 0.000 0.270 486 E C -0.915 175.755 176.600 0.117 0.000 0.895 486 E CA -0.597 55.858 56.400 0.091 0.000 0.767 486 E CB 1.569 31.316 29.700 0.078 0.000 1.248 486 E HN 0.690 nan 8.360 nan 0.000 0.440 487 I N 2.243 122.904 120.570 0.151 0.000 2.308 487 I HA 0.409 4.578 4.170 -0.000 0.000 0.293 487 I C 0.457 176.702 176.117 0.214 0.000 1.078 487 I CA -0.411 61.002 61.300 0.188 0.000 1.292 487 I CB 0.448 38.618 38.000 0.284 0.000 1.423 487 I HN 0.370 nan 8.210 nan 0.000 0.493 488 R N 4.850 125.427 120.500 0.129 0.000 2.930 488 R HA 0.615 4.954 4.340 -0.000 0.000 0.257 488 R C 0.087 176.410 176.300 0.040 0.000 1.107 488 R CA -0.850 55.315 56.100 0.108 0.000 0.999 488 R CB 2.208 32.554 30.300 0.077 0.000 1.209 488 R HN 0.527 nan 8.270 nan 0.000 0.486 489 R N -0.238 120.283 120.500 0.035 0.000 2.519 489 R HA 0.732 5.071 4.340 -0.000 0.000 0.244 489 R C 0.244 176.531 176.300 -0.021 0.000 1.241 489 R CA -0.210 55.885 56.100 -0.008 0.000 1.120 489 R CB 0.564 30.871 30.300 0.012 0.000 1.333 489 R HN 0.722 nan 8.270 nan 0.000 0.587 495 E N 0.580 120.761 120.200 -0.032 0.000 2.175 495 E HA 0.592 4.942 4.350 -0.000 0.000 0.195 495 E C 1.074 177.633 176.600 -0.067 0.000 0.934 495 E CA 1.382 57.757 56.400 -0.042 0.000 0.870 495 E CB -0.995 28.683 29.700 -0.036 0.000 0.838 495 E HN 1.209 nan 8.360 nan 0.000 0.474 496 E N -0.489 119.671 120.200 -0.067 0.000 2.397 496 E HA 0.638 4.988 4.350 -0.000 0.000 0.254 496 E C -0.159 176.381 176.600 -0.101 0.000 1.231 496 E CA 0.035 56.386 56.400 -0.082 0.000 0.954 496 E CB 0.321 29.978 29.700 -0.072 0.000 1.024 496 E HN 0.420 nan 8.360 nan 0.000 0.481 497 L N 0.497 121.654 121.223 -0.111 0.000 2.381 497 L HA 0.711 5.051 4.340 -0.000 0.000 0.268 497 L C 0.189 177.022 176.870 -0.061 0.000 0.997 497 L CA -0.382 54.386 54.840 -0.121 0.000 0.818 497 L CB 2.800 44.729 42.059 -0.217 0.000 1.310 497 L HN 0.920 nan 8.230 nan 0.000 0.416 498 T N -1.030 113.508 114.554 -0.027 0.000 2.841 498 T HA 0.715 5.065 4.350 -0.000 0.000 0.296 498 T C -0.895 173.875 174.700 0.117 0.000 1.166 498 T CA -0.831 61.292 62.100 0.039 0.000 1.007 498 T CB 1.688 70.498 68.868 -0.096 0.000 1.253 498 T HN 0.115 nan 8.240 nan 0.000 0.511 499 V N 2.705 122.768 119.914 0.248 0.000 2.333 499 V HA 0.455 4.575 4.120 -0.000 0.000 0.274 499 V C 1.103 177.325 176.094 0.214 0.000 1.028 499 V CA -0.762 61.662 62.300 0.208 0.000 0.851 499 V CB 0.539 32.468 31.823 0.176 0.000 1.000 499 V HN 1.225 nan 8.190 nan 0.000 0.456 500 T N 2.045 116.679 114.554 0.133 0.000 2.855 500 T HA 0.091 4.441 4.350 -0.000 0.000 0.314 500 T C 0.744 175.508 174.700 0.106 0.000 1.077 500 T CA -0.199 61.965 62.100 0.107 0.000 1.095 500 T CB 0.068 68.981 68.868 0.075 0.000 0.987 500 T HN 0.760 nan 8.240 nan 0.000 0.546 501 N N -0.370 118.386 118.700 0.092 0.000 2.721 501 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 501 N C -0.330 175.224 175.510 0.073 0.000 1.072 501 N CA 1.013 54.108 53.050 0.074 0.000 0.710 501 N CB -1.589 36.931 38.487 0.054 0.000 0.993 501 N HN 1.153 nan 8.380 nan 0.000 0.547 502 A N 0.193 123.077 122.820 0.106 0.000 2.422 502 A HA 0.609 4.929 4.320 -0.000 0.000 0.302 502 A C 0.266 177.885 177.584 0.058 0.000 1.041 502 A CA -0.699 51.366 52.037 0.047 0.000 0.708 502 A CB 1.661 20.658 19.000 -0.005 0.000 1.257 502 A HN 0.178 nan 8.150 nan 0.000 0.414 503 R N 0.531 121.022 120.500 -0.015 0.000 2.590 503 R HA 0.243 4.583 4.340 -0.000 0.000 0.274 503 R C -1.499 174.730 176.300 -0.118 0.000 1.061 503 R CA 0.590 56.694 56.100 0.007 0.000 1.081 503 R CB 0.347 30.648 30.300 0.003 0.000 0.984 503 R HN 0.675 nan 8.270 nan 0.000 0.448 504 Y N 1.094 121.400 120.300 0.010 0.000 2.363 504 Y HA 0.225 4.775 4.550 -0.000 0.000 0.325 504 Y C -0.454 175.454 175.900 0.013 0.000 0.984 504 Y CA -0.603 57.497 58.100 -0.000 0.000 1.248 504 Y CB 1.753 40.212 38.460 -0.002 0.000 1.116 504 Y HN 0.192 nan 8.280 nan 0.000 0.470 505 V N 6.382 126.345 119.914 0.081 0.000 2.334 505 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 505 V C -2.311 173.847 176.094 0.106 0.000 1.016 505 V CA -2.409 59.939 62.300 0.080 0.000 0.832 505 V CB 1.308 33.161 31.823 0.051 0.000 0.999 505 V HN 0.514 nan 8.190 nan 0.000 0.439 506 P HA 0.228 nan 4.420 nan 0.000 0.268 506 P C -0.621 176.766 177.300 0.145 0.000 1.204 506 P CA 0.174 63.356 63.100 0.137 0.000 0.768 506 P CB 0.867 32.631 31.700 0.107 0.000 0.842 507 V N -0.059 119.983 119.914 0.212 0.000 2.962 507 V HA 0.788 4.907 4.120 -0.000 0.000 0.313 507 V C 0.303 176.499 176.094 0.169 0.000 1.099 507 V CA -0.588 61.829 62.300 0.196 0.000 0.971 507 V CB 2.013 33.994 31.823 0.262 0.000 1.028 507 V HN 0.518 nan 8.190 nan 0.000 0.430 508 S N -0.509 115.114 115.700 -0.128 0.000 2.904 508 S HA 0.411 4.881 4.470 -0.000 0.000 0.260 508 S C 0.194 174.087 174.600 -1.179 0.000 1.000 508 S CA 0.251 58.097 58.200 -0.590 0.000 1.274 508 S CB -0.341 62.726 63.200 -0.223 0.000 1.196 508 S HN 1.978 nan 8.310 nan 0.000 0.678 509 C N -0.149 118.663 119.300 -0.813 0.000 3.321 509 C HA 0.636 5.095 4.460 -0.000 0.000 0.329 509 C C 1.107 176.057 174.990 -0.067 0.000 1.394 509 C CA -0.753 57.946 59.018 -0.532 0.000 1.291 509 C CB 0.834 28.408 27.740 -0.277 0.000 1.606 509 C HN 0.243 nan 8.230 nan 0.000 0.463 510 E N 0.531 120.761 120.200 0.050 0.000 2.110 510 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 510 E C 1.671 178.292 176.600 0.034 0.000 0.988 510 E CA 1.475 57.924 56.400 0.082 0.000 0.804 510 E CB -0.016 29.699 29.700 0.025 0.000 0.745 510 E HN 0.635 nan 8.360 nan 0.000 0.458 511 K N 0.823 121.227 120.400 0.006 0.000 2.097 511 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 511 K C 1.997 178.615 176.600 0.030 0.000 1.049 511 K CA 1.241 57.534 56.287 0.011 0.000 0.933 511 K CB -0.013 32.484 32.500 -0.005 0.000 0.717 511 K HN 0.177 nan 8.250 nan 0.000 0.442 512 E N 0.290 120.507 120.200 0.028 0.000 2.072 512 E HA -0.123 4.226 4.350 -0.000 0.000 0.190 512 E C 2.062 178.711 176.600 0.082 0.000 0.982 512 E CA 0.917 57.347 56.400 0.050 0.000 0.803 512 E CB 0.060 29.784 29.700 0.039 0.000 0.755 512 E HN 0.012 nan 8.360 nan 0.000 0.453 513 V N 2.208 122.180 119.914 0.097 0.000 2.295 513 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 513 V C 1.781 177.890 176.094 0.025 0.000 1.049 513 V CA 1.959 64.310 62.300 0.084 0.000 1.024 513 V CB -0.469 31.392 31.823 0.062 0.000 0.648 513 V HN 0.211 nan 8.190 nan 0.000 0.447 514 D N 0.562 120.970 120.400 0.012 0.000 2.116 514 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 514 D C 2.252 178.618 176.300 0.109 0.000 0.998 514 D CA 1.815 55.826 54.000 0.019 0.000 0.836 514 D CB -0.423 40.417 40.800 0.067 0.000 0.951 514 D HN 0.443 nan 8.370 nan 0.000 0.449 515 A N 0.835 123.728 122.820 0.121 0.000 1.927 515 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 515 A C 2.457 180.121 177.584 0.133 0.000 1.185 515 A CA 1.287 53.404 52.037 0.132 0.000 0.639 515 A CB -0.820 18.230 19.000 0.082 0.000 0.820 515 A HN 0.246 nan 8.150 nan 0.000 0.451 516 L N -0.925 120.367 121.223 0.115 0.000 2.044 516 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 516 L C 2.564 179.530 176.870 0.160 0.000 1.075 516 L CA 0.861 55.787 54.840 0.143 0.000 0.747 516 L CB -0.627 41.539 42.059 0.177 0.000 0.903 516 L HN 0.355 nan 8.230 nan 0.000 0.435 517 L N -0.830 120.440 121.223 0.079 0.000 2.042 517 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 517 L C 2.797 179.648 176.870 -0.033 0.000 1.076 517 L CA 1.233 56.081 54.840 0.013 0.000 0.749 517 L CB -0.951 41.001 42.059 -0.179 0.000 0.893 517 L HN 0.389 nan 8.230 nan 0.000 0.432 518 H N -0.639 118.455 119.070 0.039 0.000 2.423 518 H HA -0.135 4.421 4.556 -0.000 0.000 0.297 518 H C 2.146 177.492 175.328 0.030 0.000 1.075 518 H CA 1.433 57.495 56.048 0.023 0.000 1.342 518 H CB 0.070 29.837 29.762 0.007 0.000 1.395 518 H HN 0.190 nan 8.280 nan 0.000 0.530 519 L N 1.033 122.350 121.223 0.155 0.000 2.056 519 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 519 L C 2.563 179.474 176.870 0.068 0.000 1.078 519 L CA 1.688 56.586 54.840 0.097 0.000 0.749 519 L CB -0.955 41.157 42.059 0.088 0.000 0.901 519 L HN 0.141 nan 8.230 nan 0.000 0.433 520 A N -0.187 122.686 122.820 0.087 0.000 1.892 520 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 520 A C 2.430 180.005 177.584 -0.015 0.000 1.188 520 A CA 2.155 54.205 52.037 0.022 0.000 0.631 520 A CB -0.584 18.474 19.000 0.098 0.000 0.822 520 A HN 0.533 nan 8.150 nan 0.000 0.447 521 R N -1.046 119.464 120.500 0.018 0.000 2.092 521 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 521 R C 2.548 178.856 176.300 0.014 0.000 1.119 521 R CA 1.340 57.445 56.100 0.009 0.000 0.970 521 R CB -0.318 30.000 30.300 0.029 0.000 0.864 521 R HN 0.821 nan 8.270 nan 0.000 0.440 522 Q N 0.872 120.692 119.800 0.033 0.000 2.050 522 Q HA -0.161 4.178 4.340 -0.000 0.000 0.202 522 Q C 1.541 177.540 176.000 -0.001 0.000 0.980 522 Q CA 1.467 57.283 55.803 0.022 0.000 0.840 522 Q CB 0.057 28.814 28.738 0.032 0.000 0.898 522 Q HN 0.263 nan 8.270 nan 0.000 0.424 523 N N 0.434 119.129 118.700 -0.009 0.000 2.142 523 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 523 N C 1.740 177.224 175.510 -0.043 0.000 1.023 523 N CA 1.085 54.120 53.050 -0.025 0.000 0.852 523 N CB -0.227 38.242 38.487 -0.030 0.000 0.998 523 N HN 0.258 nan 8.380 nan 0.000 0.424 524 R N 0.668 121.134 120.500 -0.056 0.000 2.105 524 R HA -0.026 4.314 4.340 -0.000 0.000 0.239 524 R C 2.139 178.407 176.300 -0.052 0.000 1.135 524 R CA 1.347 57.406 56.100 -0.069 0.000 0.967 524 R CB -0.248 30.005 30.300 -0.078 0.000 0.861 524 R HN 0.191 nan 8.270 nan 0.000 0.442 525 A N 0.432 123.232 122.820 -0.033 0.000 1.898 525 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 525 A C 2.308 179.877 177.584 -0.025 0.000 1.181 525 A CA 1.131 53.153 52.037 -0.025 0.000 0.620 525 A CB -0.440 18.553 19.000 -0.011 0.000 0.819 525 A HN 0.119 nan 8.150 nan 0.000 0.442 526 V N 0.084 119.985 119.914 -0.022 0.000 2.407 526 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 526 V C 2.093 178.171 176.094 -0.026 0.000 1.055 526 V CA 1.381 63.669 62.300 -0.019 0.000 1.049 526 V CB -1.042 30.773 31.823 -0.014 0.000 0.662 526 V HN 0.563 nan 8.190 nan 0.000 0.455 527 A N 1.320 124.119 122.820 -0.036 0.000 3.048 527 A HA 0.237 4.557 4.320 -0.000 0.000 0.264 527 A C 0.909 178.463 177.584 -0.049 0.000 1.796 527 A CA -0.234 51.776 52.037 -0.045 0.000 1.445 527 A CB -0.911 18.052 19.000 -0.061 0.000 1.074 527 A HN 0.582 nan 8.150 nan 0.000 0.621 535 S N 0.713 116.285 115.700 -0.212 0.000 2.423 535 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 535 S C 1.776 176.316 174.600 -0.100 0.000 1.014 535 S CA 1.434 59.547 58.200 -0.144 0.000 0.965 535 S CB -0.109 63.025 63.200 -0.109 0.000 0.785 535 S HN 0.515 nan 8.310 nan 0.000 0.495 536 S N 2.452 118.096 115.700 -0.094 0.000 2.402 536 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 536 S C 1.737 176.299 174.600 -0.062 0.000 1.021 536 S CA 0.357 58.516 58.200 -0.067 0.000 0.974 536 S CB -0.470 62.694 63.200 -0.059 0.000 0.800 536 S HN 0.583 nan 8.310 nan 0.000 0.484 537 R N 1.531 121.995 120.500 -0.060 0.000 2.334 537 R HA 0.257 4.597 4.340 -0.000 0.000 0.220 537 R C 0.277 176.586 176.300 0.014 0.000 0.917 537 R CA 0.421 56.529 56.100 0.013 0.000 1.073 537 R CB 0.250 30.643 30.300 0.155 0.000 1.056 537 R HN 0.578 nan 8.270 nan 0.000 0.506 538 S N -0.132 115.528 115.700 -0.067 0.000 2.548 538 S HA 0.311 4.781 4.470 -0.000 0.000 0.286 538 S C -0.678 173.839 174.600 -0.138 0.000 1.098 538 S CA -1.038 57.102 58.200 -0.101 0.000 0.930 538 S CB 1.629 64.837 63.200 0.013 0.000 1.070 538 S HN 0.111 nan 8.310 nan 0.000 0.480 539 H N 2.144 121.276 119.070 0.104 0.000 2.646 539 H HA 0.526 5.082 4.556 -0.000 0.000 0.325 539 H C 0.185 175.572 175.328 0.098 0.000 1.075 539 H CA -0.191 55.923 56.048 0.111 0.000 1.421 539 H CB 1.071 30.917 29.762 0.141 0.000 1.461 539 H HN 0.797 nan 8.280 nan 0.000 0.525 540 S N 1.737 117.574 115.700 0.229 0.000 2.473 540 S HA 0.518 4.988 4.470 -0.000 0.000 0.307 540 S C -0.391 174.414 174.600 0.341 0.000 1.094 540 S CA -0.894 57.413 58.200 0.178 0.000 1.070 540 S CB 1.597 64.801 63.200 0.007 0.000 1.019 540 S HN 0.283 nan 8.310 nan 0.000 0.480 541 V N 4.112 124.248 119.914 0.370 0.000 2.325 541 V HA 0.421 4.541 4.120 -0.000 0.000 0.280 541 V C -1.069 175.256 176.094 0.385 0.000 1.016 541 V CA -0.574 61.918 62.300 0.319 0.000 0.818 541 V CB 0.523 32.465 31.823 0.198 0.000 1.019 541 V HN 0.925 nan 8.190 nan 0.000 0.434 542 F N 4.952 124.956 119.950 0.091 0.000 2.405 542 F HA 0.560 5.087 4.527 -0.000 0.000 0.355 542 F C 0.376 176.118 175.800 -0.096 0.000 1.121 542 F CA 0.055 57.956 58.000 -0.165 0.000 1.112 542 F CB 0.887 39.555 39.000 -0.554 0.000 1.126 542 F HN 0.477 nan 8.300 nan 0.000 0.481 543 Q N 6.412 125.921 119.800 -0.484 0.000 2.365 543 Q HA 0.552 4.891 4.340 -0.000 0.000 0.269 543 Q C -1.756 174.040 176.000 -0.339 0.000 1.061 543 Q CA -1.322 54.338 55.803 -0.238 0.000 0.816 543 Q CB 3.209 31.887 28.738 -0.100 0.000 1.325 543 Q HN 0.663 nan 8.270 nan 0.000 0.446 544 L N 1.308 122.489 121.223 -0.071 0.000 2.406 544 L HA 0.208 4.548 4.340 -0.000 0.000 0.270 544 L C -0.946 175.989 176.870 0.108 0.000 0.982 544 L CA -0.120 54.740 54.840 0.033 0.000 0.843 544 L CB 2.111 44.256 42.059 0.142 0.000 1.225 544 L HN 0.438 nan 8.230 nan 0.000 0.412 545 Q N 5.298 125.168 119.800 0.116 0.000 2.281 545 Q HA 0.440 4.780 4.340 -0.000 0.000 0.267 545 Q C -0.149 175.927 176.000 0.126 0.000 1.053 545 Q CA 0.116 55.983 55.803 0.106 0.000 0.905 545 Q CB 0.677 29.466 28.738 0.086 0.000 1.195 545 Q HN 0.569 nan 8.270 nan 0.000 0.398 546 I N 1.633 122.268 120.570 0.108 0.000 2.392 546 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 546 I C 0.269 176.390 176.117 0.006 0.000 0.985 546 I CA -0.194 61.137 61.300 0.053 0.000 1.221 546 I CB 2.052 40.146 38.000 0.157 0.000 1.366 546 I HN 0.494 nan 8.210 nan 0.000 0.467 547 S N 2.924 118.583 115.700 -0.068 0.000 2.571 547 S HA 0.773 5.243 4.470 -0.000 0.000 0.284 547 S C -0.251 174.238 174.600 -0.184 0.000 1.128 547 S CA -0.749 57.409 58.200 -0.071 0.000 0.970 547 S CB 2.001 65.154 63.200 -0.079 0.000 1.039 547 S HN 0.846 nan 8.310 nan 0.000 0.485 548 G N 0.786 109.440 108.800 -0.244 0.000 2.533 548 G HA2 0.734 4.694 3.960 -0.000 0.000 0.304 548 G HA3 0.734 4.694 3.960 -0.000 0.000 0.304 548 G C -1.538 173.335 174.900 -0.045 0.000 1.263 548 G CA -0.595 44.191 45.100 -0.524 0.000 0.964 548 G HN 0.582 nan 8.290 nan 0.000 0.479 549 E N -0.517 119.685 120.200 0.004 0.000 2.311 549 E HA 0.253 4.603 4.350 -0.000 0.000 0.281 549 E C -1.529 174.876 176.600 -0.325 0.000 0.905 549 E CA -0.751 55.597 56.400 -0.087 0.000 0.778 549 E CB 1.498 31.136 29.700 -0.104 0.000 1.240 549 E HN 0.531 nan 8.360 nan 0.000 0.410 550 H N 2.443 121.074 119.070 -0.732 0.000 2.502 550 H HA 0.233 4.789 4.556 -0.000 0.000 0.327 550 H C 0.261 175.320 175.328 -0.449 0.000 1.099 550 H CA 0.450 55.948 56.048 -0.917 0.000 1.323 550 H CB 1.665 30.721 29.762 -1.176 0.000 1.450 550 H HN 0.600 nan 8.280 nan 0.000 0.502 551 S N 1.639 117.073 115.700 -0.443 0.000 2.605 551 S HA -0.026 4.444 4.470 -0.000 0.000 0.217 551 S C 1.287 175.844 174.600 -0.071 0.000 0.958 551 S CA 0.371 58.446 58.200 -0.208 0.000 0.919 551 S CB 0.057 63.125 63.200 -0.221 0.000 0.780 551 S HN 0.604 nan 8.310 nan 0.000 0.507 552 S N 0.134 115.892 115.700 0.097 0.000 3.113 552 S HA 0.327 4.797 4.470 -0.000 0.000 0.265 552 S C 0.486 175.087 174.600 0.001 0.000 1.079 552 S CA -0.625 57.608 58.200 0.055 0.000 0.892 552 S CB 0.111 63.347 63.200 0.060 0.000 0.880 552 S HN 0.251 nan 8.310 nan 0.000 0.444 553 R N 1.189 121.655 120.500 -0.056 0.000 2.582 553 R HA 0.471 4.811 4.340 -0.000 0.000 0.271 553 R C 0.594 176.796 176.300 -0.164 0.000 1.078 553 R CA 0.370 56.326 56.100 -0.241 0.000 1.127 553 R CB 0.274 30.223 30.300 -0.586 0.000 1.038 553 R HN 0.457 nan 8.270 nan 0.000 0.500 554 G N 3.087 111.809 108.800 -0.131 0.000 3.455 554 G HA2 0.235 4.195 3.960 -0.000 0.000 0.250 554 G HA3 0.235 4.195 3.960 -0.000 0.000 0.250 554 G C 0.034 174.882 174.900 -0.086 0.000 1.071 554 G CA -0.225 44.820 45.100 -0.092 0.000 1.812 554 G HN 0.266 nan 8.290 nan 0.000 0.643 555 L N -0.204 120.944 121.223 -0.125 0.000 2.331 555 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 555 L C -0.029 176.844 176.870 0.006 0.000 1.022 555 L CA -0.772 54.042 54.840 -0.044 0.000 0.812 555 L CB 2.069 44.111 42.059 -0.029 0.000 1.257 555 L HN 0.186 nan 8.230 nan 0.000 0.435 556 Q N 0.850 120.720 119.800 0.116 0.000 2.456 556 Q HA 0.596 4.936 4.340 -0.000 0.000 0.283 556 Q C -1.558 174.542 176.000 0.168 0.000 1.084 556 Q CA -0.497 55.387 55.803 0.135 0.000 0.801 556 Q CB 2.932 31.693 28.738 0.039 0.000 1.434 556 Q HN 0.578 nan 8.270 nan 0.000 0.419 557 C N 0.016 119.388 119.300 0.120 0.000 2.771 557 C HA 1.024 5.484 4.460 -0.000 0.000 0.333 557 C C -0.187 174.818 174.990 0.025 0.000 1.267 557 C CA -0.370 58.683 59.018 0.058 0.000 1.721 557 C CB 1.867 29.623 27.740 0.027 0.000 2.222 557 C HN 0.919 nan 8.230 nan 0.000 0.485 558 G N 0.337 109.150 108.800 0.022 0.000 2.752 558 G HA2 0.807 4.766 3.960 -0.000 0.000 0.298 558 G HA3 0.807 4.766 3.960 -0.000 0.000 0.298 558 G C -1.636 173.279 174.900 0.025 0.000 1.434 558 G CA 0.361 45.471 45.100 0.017 0.000 1.004 558 G HN 1.556 nan 8.290 nan 0.000 0.560 559 A N 2.755 125.600 122.820 0.042 0.000 2.572 559 A HA 0.811 5.130 4.320 -0.000 0.000 0.303 559 A C -3.303 174.321 177.584 0.067 0.000 1.059 559 A CA -0.916 51.154 52.037 0.054 0.000 0.788 559 A CB 1.984 21.031 19.000 0.078 0.000 1.282 559 A HN 0.640 nan 8.150 nan 0.000 0.397 560 P HA 0.531 nan 4.420 nan 0.000 0.284 560 P C -0.871 176.470 177.300 0.069 0.000 1.253 560 P CA -0.282 62.853 63.100 0.059 0.000 0.800 560 P CB 1.499 33.221 31.700 0.037 0.000 0.961 561 L N 2.348 123.618 121.223 0.078 0.000 2.313 561 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 561 L C -0.724 176.182 176.870 0.059 0.000 1.013 561 L CA 0.017 54.901 54.840 0.073 0.000 0.816 561 L CB 1.613 43.729 42.059 0.095 0.000 1.236 561 L HN 0.254 nan 8.230 nan 0.000 0.419 562 S N 5.928 121.642 115.700 0.023 0.000 2.605 562 S HA 0.704 5.174 4.470 -0.000 0.000 0.308 562 S C -0.918 173.660 174.600 -0.037 0.000 1.113 562 S CA -0.412 57.790 58.200 0.003 0.000 1.049 562 S CB 1.212 64.390 63.200 -0.036 0.000 1.001 562 S HN 0.489 nan 8.310 nan 0.000 0.480 563 L N 3.225 124.470 121.223 0.036 0.000 2.294 563 L HA 0.603 4.943 4.340 -0.000 0.000 0.283 563 L C -0.764 176.121 176.870 0.026 0.000 1.015 563 L CA -0.543 54.287 54.840 -0.016 0.000 0.831 563 L CB 1.410 43.434 42.059 -0.059 0.000 1.217 563 L HN 0.370 nan 8.230 nan 0.000 0.420 564 V N 1.508 121.413 119.914 -0.014 0.000 2.409 564 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 564 V C -0.636 175.577 176.094 0.198 0.000 1.020 564 V CA -0.527 61.839 62.300 0.109 0.000 0.848 564 V CB 1.872 33.752 31.823 0.095 0.000 0.990 564 V HN 0.635 nan 8.190 nan 0.000 0.430 565 D N 5.214 125.746 120.400 0.220 0.000 2.485 565 D HA 0.382 5.022 4.640 -0.000 0.000 0.229 565 D C -0.068 176.371 176.300 0.233 0.000 1.101 565 D CA -0.221 53.896 54.000 0.195 0.000 0.906 565 D CB 0.588 41.481 40.800 0.155 0.000 1.019 565 D HN 0.386 nan 8.370 nan 0.000 0.516 566 L N 1.688 123.070 121.223 0.265 0.000 2.476 566 L HA 0.373 4.713 4.340 -0.000 0.000 0.264 566 L C 1.269 178.270 176.870 0.218 0.000 1.224 566 L CA -0.788 54.262 54.840 0.350 0.000 0.821 566 L CB 0.413 42.640 42.059 0.280 0.000 1.101 566 L HN 0.392 nan 8.230 nan 0.000 0.488 567 A N 1.027 123.988 122.820 0.236 0.000 2.507 567 A HA 0.383 4.703 4.320 -0.000 0.000 0.235 567 A C 0.611 178.151 177.584 -0.074 0.000 1.070 567 A CA 0.176 52.191 52.037 -0.036 0.000 0.768 567 A CB -0.187 18.697 19.000 -0.194 0.000 1.011 567 A HN 0.803 nan 8.150 nan 0.000 0.502 568 G N 0.428 109.167 108.800 -0.102 0.000 2.544 568 G HA2 0.424 4.384 3.960 -0.000 0.000 0.242 568 G HA3 0.424 4.384 3.960 -0.000 0.000 0.242 568 G C 0.298 175.085 174.900 -0.188 0.000 1.247 568 G CA 0.353 45.361 45.100 -0.154 0.000 0.840 568 G HN 1.433 nan 8.290 nan 0.000 0.578 569 S N 1.040 116.576 115.700 -0.273 0.000 2.512 569 S HA 0.581 5.051 4.470 -0.000 0.000 0.291 569 S C -0.195 174.330 174.600 -0.125 0.000 1.151 569 S CA -0.715 57.337 58.200 -0.247 0.000 1.120 569 S CB 0.779 63.699 63.200 -0.466 0.000 1.029 569 S HN 0.888 nan 8.310 nan 0.000 0.485 596 L N 2.110 123.403 121.223 0.117 0.000 2.141 596 L HA 0.384 4.724 4.340 -0.000 0.000 0.209 596 L C 2.941 179.818 176.870 0.012 0.000 1.094 596 L CA 2.614 57.492 54.840 0.062 0.000 0.763 596 L CB -2.046 40.045 42.059 0.052 0.000 0.908 596 L HN 0.687 nan 8.230 nan 0.000 0.437 597 S N -1.477 114.240 115.700 0.029 0.000 2.368 597 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 597 S C 2.265 176.896 174.600 0.051 0.000 1.030 597 S CA 2.169 60.395 58.200 0.043 0.000 0.999 597 S CB -0.492 62.732 63.200 0.040 0.000 0.844 597 S HN 0.745 nan 8.310 nan 0.000 0.459 598 T N 2.738 117.319 114.554 0.046 0.000 2.684 598 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 598 T C 1.676 176.395 174.700 0.032 0.000 1.036 598 T CA 1.522 63.646 62.100 0.039 0.000 1.148 598 T CB -0.601 68.299 68.868 0.052 0.000 0.863 598 T HN 0.339 nan 8.240 nan 0.000 0.436 599 L N 1.331 122.571 121.223 0.029 0.000 2.013 599 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 599 L C 2.536 179.429 176.870 0.039 0.000 1.073 599 L CA 2.278 57.124 54.840 0.009 0.000 0.753 599 L CB -1.257 40.771 42.059 -0.053 0.000 0.890 599 L HN 0.302 nan 8.230 nan 0.000 0.432 600 G N -0.697 108.181 108.800 0.130 0.000 2.514 600 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 600 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 600 G C 1.682 176.606 174.900 0.040 0.000 1.198 600 G CA 2.090 47.303 45.100 0.188 0.000 0.780 600 G HN 0.627 nan 8.290 nan 0.000 0.565 601 L N -0.126 121.114 121.223 0.027 0.000 2.275 601 L HA 0.272 4.612 4.340 -0.000 0.000 0.215 601 L C 3.013 179.841 176.870 -0.070 0.000 1.119 601 L CA 1.995 56.825 54.840 -0.018 0.000 0.790 601 L CB -1.105 40.949 42.059 -0.009 0.000 0.919 601 L HN 0.236 nan 8.230 nan 0.000 0.443 602 V N -0.680 119.192 119.914 -0.071 0.000 2.649 602 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 602 V C 2.577 178.602 176.094 -0.116 0.000 1.054 602 V CA 1.419 63.635 62.300 -0.140 0.000 1.073 602 V CB 0.027 31.790 31.823 -0.100 0.000 0.699 602 V HN 0.644 nan 8.190 nan 0.000 0.463 603 I N 0.157 120.686 120.570 -0.069 0.000 2.163 603 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 603 I C 3.043 179.110 176.117 -0.083 0.000 1.081 603 I CA 2.293 63.553 61.300 -0.068 0.000 1.353 603 I CB -1.098 36.844 38.000 -0.096 0.000 1.054 603 I HN 0.393 nan 8.210 nan 0.000 0.407 604 M N 0.648 120.196 119.600 -0.087 0.000 2.159 604 M HA 0.027 4.507 4.480 -0.000 0.000 0.263 604 M C 2.605 178.858 176.300 -0.078 0.000 1.063 604 M CA 2.298 57.550 55.300 -0.082 0.000 1.110 604 M CB -2.001 30.557 32.600 -0.070 0.000 1.374 604 M HN 0.385 nan 8.290 nan 0.000 0.411 605 A N -0.003 122.757 122.820 -0.099 0.000 1.933 605 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 605 A C 2.302 179.823 177.584 -0.106 0.000 1.175 605 A CA 1.759 53.725 52.037 -0.118 0.000 0.628 605 A CB -0.721 18.166 19.000 -0.188 0.000 0.814 605 A HN 0.737 nan 8.150 nan 0.000 0.444 606 L N 0.120 121.283 121.223 -0.100 0.000 2.072 606 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 606 L C 3.027 179.877 176.870 -0.034 0.000 1.079 606 L CA 1.513 56.319 54.840 -0.058 0.000 0.752 606 L CB -0.436 41.607 42.059 -0.026 0.000 0.906 606 L HN 0.577 nan 8.230 nan 0.000 0.436 607 S N -0.491 115.184 115.700 -0.041 0.000 2.399 607 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 607 S C 1.427 176.009 174.600 -0.030 0.000 1.022 607 S CA 1.272 59.451 58.200 -0.034 0.000 0.983 607 S CB -0.572 62.599 63.200 -0.048 0.000 0.803 607 S HN 0.377 nan 8.310 nan 0.000 0.480 608 N N 1.817 120.497 118.700 -0.035 0.000 2.413 608 N HA 0.238 4.978 4.740 -0.000 0.000 0.207 608 N C -0.545 174.954 175.510 -0.019 0.000 1.206 608 N CA 0.013 53.048 53.050 -0.027 0.000 0.832 608 N CB -0.411 38.059 38.487 -0.029 0.000 1.037 608 N HN 0.466 nan 8.380 nan 0.000 0.467 609 K N 0.349 120.740 120.400 -0.016 0.000 3.213 609 K HA -0.247 4.072 4.320 -0.000 0.000 0.266 609 K C -0.800 175.798 176.600 -0.003 0.000 0.911 609 K CA 0.673 56.958 56.287 -0.005 0.000 0.684 609 K CB -1.245 31.256 32.500 0.002 0.000 1.402 609 K HN 0.506 nan 8.250 nan 0.000 0.465 610 E N -0.059 120.131 120.200 -0.016 0.000 2.354 610 E HA 0.044 4.394 4.350 -0.000 0.000 0.269 610 E C 1.213 177.818 176.600 0.008 0.000 1.036 610 E CA 0.277 56.671 56.400 -0.010 0.000 0.876 610 E CB 0.937 30.618 29.700 -0.031 0.000 1.009 610 E HN 0.345 nan 8.360 nan 0.000 0.416 611 S N 1.853 117.575 115.700 0.037 0.000 2.419 611 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 611 S C 0.697 175.364 174.600 0.111 0.000 1.016 611 S CA 1.088 59.326 58.200 0.064 0.000 0.974 611 S CB -0.217 63.022 63.200 0.064 0.000 0.786 611 S HN 0.644 nan 8.310 nan 0.000 0.492 612 H N 0.206 119.275 119.070 -0.002 0.000 2.727 612 H HA 0.657 5.213 4.556 -0.000 0.000 0.330 612 H C -1.511 173.785 175.328 -0.052 0.000 0.986 612 H CA -0.822 55.222 56.048 -0.005 0.000 1.251 612 H CB 1.410 31.173 29.762 0.001 0.000 1.493 612 H HN -0.007 nan 8.280 nan 0.000 0.515 613 V N 8.149 127.751 119.914 -0.520 0.000 2.398 613 V HA 0.330 4.450 4.120 -0.000 0.000 0.286 613 V C -1.930 173.688 176.094 -0.794 0.000 1.026 613 V CA -1.666 60.213 62.300 -0.702 0.000 0.868 613 V CB 1.785 33.163 31.823 -0.741 0.000 0.982 613 V HN 0.842 nan 8.190 nan 0.000 0.443 614 P HA 0.213 nan 4.420 nan 0.000 0.219 614 P C 0.178 177.431 177.300 -0.077 0.000 1.832 614 P CA -0.181 62.763 63.100 -0.260 0.000 1.014 614 P CB -0.116 31.506 31.700 -0.131 0.000 1.939 615 Y N 0.673 121.002 120.300 0.048 0.000 2.274 615 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 615 Y C 2.539 178.546 175.900 0.178 0.000 1.145 615 Y CA 0.679 58.849 58.100 0.116 0.000 1.203 615 Y CB -0.218 38.330 38.460 0.147 0.000 0.984 615 Y HN 0.097 nan 8.280 nan 0.000 0.533 616 R N 1.082 121.769 120.500 0.312 0.000 2.276 616 R HA -0.021 4.318 4.340 -0.000 0.000 0.203 616 R C 1.005 177.339 176.300 0.057 0.000 1.017 616 R CA 0.593 56.784 56.100 0.150 0.000 1.010 616 R CB -0.694 29.649 30.300 0.072 0.000 0.900 616 R HN 0.218 nan 8.270 nan 0.000 0.469 617 N N -0.418 118.335 118.700 0.089 0.000 2.520 617 N HA -0.060 4.680 4.740 -0.000 0.000 0.185 617 N C -0.360 175.185 175.510 0.057 0.000 1.068 617 N CA 0.961 54.044 53.050 0.055 0.000 0.911 617 N CB 0.132 38.651 38.487 0.052 0.000 0.961 617 N HN 0.330 nan 8.380 nan 0.000 0.446 618 S N -1.960 113.795 115.700 0.092 0.000 2.541 618 S HA 0.433 4.903 4.470 -0.000 0.000 0.271 618 S C 0.447 175.138 174.600 0.152 0.000 1.133 618 S CA -0.900 57.362 58.200 0.105 0.000 0.876 618 S CB 2.456 65.722 63.200 0.110 0.000 1.105 618 S HN -0.171 nan 8.310 nan 0.000 0.470 619 K N 0.085 120.573 120.400 0.147 0.000 2.097 619 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 619 K C 1.829 178.567 176.600 0.230 0.000 1.049 619 K CA 1.334 57.738 56.287 0.195 0.000 0.933 619 K CB -0.371 32.224 32.500 0.157 0.000 0.717 619 K HN 0.556 nan 8.250 nan 0.000 0.442 620 L N 0.988 122.323 121.223 0.186 0.000 1.989 620 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 620 L C 2.205 179.177 176.870 0.170 0.000 1.071 620 L CA 2.408 57.333 54.840 0.141 0.000 0.749 620 L CB -1.162 40.889 42.059 -0.013 0.000 0.890 620 L HN 0.356 nan 8.230 nan 0.000 0.431 621 T N -3.625 111.045 114.554 0.193 0.000 2.951 621 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 621 T C 1.916 176.797 174.700 0.301 0.000 1.073 621 T CA 1.270 63.525 62.100 0.258 0.000 1.134 621 T CB -0.990 68.035 68.868 0.261 0.000 0.884 621 T HN 0.422 nan 8.240 nan 0.000 0.479 622 Y N 1.743 122.129 120.300 0.143 0.000 2.200 622 Y HA 0.101 4.651 4.550 -0.000 0.000 0.290 622 Y C 2.124 178.049 175.900 0.040 0.000 1.137 622 Y CA 0.804 58.962 58.100 0.096 0.000 1.163 622 Y CB -0.626 37.889 38.460 0.092 0.000 0.988 622 Y HN 0.231 nan 8.280 nan 0.000 0.518 623 L N -0.059 121.195 121.223 0.053 0.000 2.056 623 L HA -0.087 4.252 4.340 -0.000 0.000 0.207 623 L C 1.650 178.484 176.870 -0.060 0.000 1.078 623 L CA 1.782 56.597 54.840 -0.041 0.000 0.749 623 L CB -0.605 41.502 42.059 0.079 0.000 0.901 623 L HN 0.273 nan 8.230 nan 0.000 0.433 624 L N -0.099 121.134 121.223 0.016 0.000 2.611 624 L HA 0.021 4.360 4.340 -0.000 0.000 0.229 624 L C 2.300 179.150 176.870 -0.033 0.000 1.137 624 L CA 0.337 55.194 54.840 0.028 0.000 0.901 624 L CB -0.534 41.602 42.059 0.128 0.000 1.098 624 L HN 0.497 nan 8.230 nan 0.000 0.456 625 Q N -0.032 119.655 119.800 -0.188 0.000 2.152 625 Q HA -0.235 4.104 4.340 -0.000 0.000 0.206 625 Q C 1.090 176.841 176.000 -0.414 0.000 0.985 625 Q CA 1.772 57.245 55.803 -0.550 0.000 0.863 625 Q CB -0.287 27.822 28.738 -1.049 0.000 0.904 625 Q HN 0.406 nan 8.270 nan 0.000 0.422 626 N N -0.054 118.499 118.700 -0.245 0.000 2.461 626 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 626 N C 0.147 175.630 175.510 -0.045 0.000 1.134 626 N CA 0.612 53.578 53.050 -0.141 0.000 0.878 626 N CB 0.572 38.987 38.487 -0.120 0.000 0.972 626 N HN 0.221 nan 8.380 nan 0.000 0.456 627 S N -0.506 115.188 115.700 -0.010 0.000 2.650 627 S HA 0.337 4.806 4.470 -0.000 0.000 0.240 627 S C 1.415 176.076 174.600 0.101 0.000 1.007 627 S CA -0.359 57.867 58.200 0.045 0.000 0.984 627 S CB 0.937 64.159 63.200 0.036 0.000 0.910 627 S HN 0.157 nan 8.310 nan 0.000 0.509 628 L N 0.370 121.669 121.223 0.127 0.000 2.416 628 L HA 0.391 4.731 4.340 -0.000 0.000 0.188 628 L C 1.657 178.635 176.870 0.180 0.000 1.145 628 L CA 0.511 55.475 54.840 0.206 0.000 0.826 628 L CB -0.541 41.708 42.059 0.316 0.000 1.064 628 L HN 0.398 nan 8.230 nan 0.000 0.490 629 G N -1.600 107.318 108.800 0.197 0.000 2.543 629 G HA2 0.467 4.427 3.960 -0.000 0.000 0.267 629 G HA3 0.467 4.427 3.960 -0.000 0.000 0.267 629 G C 0.311 175.279 174.900 0.113 0.000 1.406 629 G CA 0.195 45.385 45.100 0.150 0.000 1.048 629 G HN 0.526 nan 8.290 nan 0.000 0.548 630 G N -0.573 108.284 108.800 0.094 0.000 2.536 630 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.280 630 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.280 630 G C 1.524 176.475 174.900 0.086 0.000 1.152 630 G CA 1.624 46.770 45.100 0.078 0.000 0.970 630 G HN 1.943 nan 8.290 nan 0.000 0.549 631 S N 0.850 116.609 115.700 0.098 0.000 2.575 631 S HA 0.634 5.104 4.470 -0.000 0.000 0.215 631 S C 1.277 176.004 174.600 0.212 0.000 0.966 631 S CA 1.315 59.610 58.200 0.157 0.000 0.911 631 S CB 0.140 63.430 63.200 0.149 0.000 0.780 631 S HN 2.177 nan 8.310 nan 0.000 0.514 632 A N 2.068 124.979 122.820 0.150 0.000 2.565 632 A HA 0.273 4.593 4.320 -0.000 0.000 0.237 632 A C 0.272 177.927 177.584 0.119 0.000 1.053 632 A CA 0.106 52.229 52.037 0.142 0.000 0.755 632 A CB 0.040 19.109 19.000 0.114 0.000 0.980 632 A HN 0.516 nan 8.150 nan 0.000 0.506 633 K N 1.290 121.750 120.400 0.099 0.000 2.156 633 K HA 0.496 4.816 4.320 -0.000 0.000 0.271 633 K C -0.475 176.167 176.600 0.069 0.000 0.995 633 K CA -0.060 56.256 56.287 0.048 0.000 0.890 633 K CB 1.493 33.988 32.500 -0.008 0.000 1.073 633 K HN 0.802 nan 8.250 nan 0.000 0.454 634 M N 5.117 124.759 119.600 0.070 0.000 2.259 634 M HA 0.364 4.844 4.480 -0.000 0.000 0.304 634 M C -1.874 174.484 176.300 0.098 0.000 1.019 634 M CA -0.690 54.683 55.300 0.122 0.000 0.922 634 M CB 0.866 33.572 32.600 0.177 0.000 1.600 634 M HN 0.479 nan 8.290 nan 0.000 0.433 635 L N 5.725 127.036 121.223 0.146 0.000 2.325 635 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 635 L C -0.893 176.114 176.870 0.228 0.000 1.004 635 L CA -0.699 54.223 54.840 0.136 0.000 0.823 635 L CB 1.781 43.986 42.059 0.243 0.000 1.236 635 L HN 0.770 nan 8.230 nan 0.000 0.415 636 M N 4.376 124.012 119.600 0.060 0.000 2.078 636 M HA 0.494 4.974 4.480 -0.000 0.000 0.320 636 M C -1.585 174.742 176.300 0.045 0.000 0.969 636 M CA -0.122 55.277 55.300 0.165 0.000 0.929 636 M CB 0.721 33.346 32.600 0.042 0.000 1.504 636 M HN 0.226 nan 8.290 nan 0.000 0.419 637 F N 4.402 124.522 119.950 0.284 0.000 2.405 637 F HA 0.523 5.049 4.527 -0.000 0.000 0.355 637 F C -0.006 175.914 175.800 0.200 0.000 1.121 637 F CA -0.590 57.566 58.000 0.259 0.000 1.112 637 F CB 1.348 40.489 39.000 0.235 0.000 1.126 637 F HN 0.370 nan 8.300 nan 0.000 0.481 638 V N 5.996 126.049 119.914 0.233 0.000 2.318 638 V HA 0.364 4.484 4.120 -0.000 0.000 0.271 638 V C -0.477 175.721 176.094 0.173 0.000 1.030 638 V CA -0.559 61.856 62.300 0.191 0.000 0.844 638 V CB 0.244 32.072 31.823 0.009 0.000 1.015 638 V HN 0.741 nan 8.190 nan 0.000 0.460 639 N N 7.267 126.083 118.700 0.193 0.000 2.514 639 N HA 0.522 5.262 4.740 -0.000 0.000 0.277 639 N C -0.834 174.731 175.510 0.092 0.000 1.126 639 N CA -0.268 52.865 53.050 0.139 0.000 0.978 639 N CB 0.993 39.548 38.487 0.113 0.000 1.106 639 N HN 0.499 nan 8.380 nan 0.000 0.461 640 I N 0.842 121.463 120.570 0.086 0.000 2.499 640 I HA 0.184 4.354 4.170 -0.000 0.000 0.288 640 I C -0.032 176.122 176.117 0.062 0.000 1.048 640 I CA -0.556 60.784 61.300 0.067 0.000 1.062 640 I CB 1.600 39.644 38.000 0.073 0.000 1.238 640 I HN 0.462 nan 8.210 nan 0.000 0.426 641 S N 7.983 123.706 115.700 0.039 0.000 2.528 641 S HA 0.359 4.829 4.470 -0.000 0.000 0.277 641 S C -1.504 173.124 174.600 0.047 0.000 1.297 641 S CA -0.829 57.389 58.200 0.030 0.000 1.052 641 S CB 0.846 64.054 63.200 0.013 0.000 0.917 641 S HN 0.494 nan 8.310 nan 0.000 0.492 642 P HA 0.165 nan 4.420 nan 0.000 0.249 642 P C -0.223 177.109 177.300 0.053 0.000 1.229 642 P CA 0.135 63.280 63.100 0.074 0.000 0.788 642 P CB -0.031 31.718 31.700 0.082 0.000 1.072 643 L N 0.029 121.273 121.223 0.034 0.000 2.350 643 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 643 L C 2.109 178.995 176.870 0.026 0.000 1.099 643 L CA -0.283 54.572 54.840 0.026 0.000 0.808 643 L CB 0.907 42.975 42.059 0.014 0.000 1.149 643 L HN -0.129 nan 8.230 nan 0.000 0.442 644 E N 1.842 122.057 120.200 0.026 0.000 2.118 644 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 644 E C 1.616 178.228 176.600 0.020 0.000 0.992 644 E CA 1.792 58.207 56.400 0.025 0.000 0.804 644 E CB -0.136 29.579 29.700 0.024 0.000 0.741 644 E HN 0.826 nan 8.360 nan 0.000 0.458 645 E N -0.742 119.467 120.200 0.015 0.000 2.268 645 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 645 E C 1.098 177.703 176.600 0.010 0.000 0.995 645 E CA 1.096 57.502 56.400 0.011 0.000 0.836 645 E CB -0.233 29.471 29.700 0.008 0.000 0.763 645 E HN 0.303 nan 8.360 nan 0.000 0.491 646 N N 0.940 119.646 118.700 0.011 0.000 2.238 646 N HA 0.033 4.773 4.740 -0.000 0.000 0.222 646 N C 1.219 176.735 175.510 0.010 0.000 1.133 646 N CA 0.020 53.074 53.050 0.008 0.000 0.854 646 N CB 1.181 39.671 38.487 0.005 0.000 1.041 646 N HN 0.034 nan 8.380 nan 0.000 0.510 647 V N 0.299 120.222 119.914 0.014 0.000 2.490 647 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 647 V C 2.340 178.436 176.094 0.003 0.000 1.061 647 V CA 2.186 64.494 62.300 0.013 0.000 1.064 647 V CB -0.284 31.552 31.823 0.022 0.000 0.670 647 V HN 0.362 nan 8.190 nan 0.000 0.461 648 S N -0.648 115.056 115.700 0.006 0.000 2.355 648 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 648 S C 1.937 176.540 174.600 0.005 0.000 1.031 648 S CA 1.635 59.838 58.200 0.005 0.000 0.993 648 S CB -0.390 62.816 63.200 0.011 0.000 0.859 648 S HN 0.718 nan 8.310 nan 0.000 0.453 649 E N 0.810 121.013 120.200 0.005 0.000 2.285 649 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 649 E C 2.220 178.826 176.600 0.010 0.000 0.997 649 E CA 0.493 56.897 56.400 0.007 0.000 0.845 649 E CB -0.249 29.449 29.700 -0.004 0.000 0.782 649 E HN 0.525 nan 8.360 nan 0.000 0.491 650 S N 0.966 116.669 115.700 0.005 0.000 2.406 650 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 650 S C 2.054 176.641 174.600 -0.022 0.000 1.020 650 S CA 0.293 58.493 58.200 0.001 0.000 0.965 650 S CB -0.016 63.187 63.200 0.005 0.000 0.798 650 S HN 0.183 nan 8.310 nan 0.000 0.488 651 L N 1.787 122.995 121.223 -0.024 0.000 2.046 651 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 651 L C 2.149 179.024 176.870 0.007 0.000 1.077 651 L CA 0.955 55.775 54.840 -0.034 0.000 0.747 651 L CB -0.516 41.501 42.059 -0.070 0.000 0.896 651 L HN 0.264 nan 8.230 nan 0.000 0.432 652 N N -0.669 118.052 118.700 0.035 0.000 2.120 652 N HA -0.147 4.592 4.740 -0.000 0.000 0.188 652 N C 1.985 177.578 175.510 0.137 0.000 1.024 652 N CA 1.601 54.700 53.050 0.083 0.000 0.852 652 N CB -0.344 38.188 38.487 0.074 0.000 1.003 652 N HN 0.185 nan 8.380 nan 0.000 0.424 653 S N 1.125 116.906 115.700 0.135 0.000 2.368 653 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 653 S C 2.137 176.796 174.600 0.099 0.000 1.030 653 S CA 0.636 58.977 58.200 0.235 0.000 0.999 653 S CB -0.242 63.073 63.200 0.192 0.000 0.844 653 S HN 0.238 nan 8.310 nan 0.000 0.459 654 L N 0.571 121.744 121.223 -0.085 0.000 2.093 654 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 654 L C 2.707 179.454 176.870 -0.205 0.000 1.085 654 L CA 1.067 55.698 54.840 -0.349 0.000 0.755 654 L CB -0.316 41.175 42.059 -0.946 0.000 0.904 654 L HN 0.174 nan 8.230 nan 0.000 0.435 655 R N -0.670 119.823 120.500 -0.011 0.000 2.073 655 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 655 R C 2.229 178.587 176.300 0.097 0.000 1.134 655 R CA 1.817 57.993 56.100 0.128 0.000 0.952 655 R CB -0.446 29.944 30.300 0.149 0.000 0.850 655 R HN 0.182 nan 8.270 nan 0.000 0.433 656 F N 0.861 120.784 119.950 -0.046 0.000 2.102 656 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 656 F C 2.083 177.778 175.800 -0.176 0.000 1.105 656 F CA 1.510 59.425 58.000 -0.141 0.000 1.239 656 F CB -0.521 38.316 39.000 -0.272 0.000 0.991 656 F HN 0.047 nan 8.300 nan 0.000 0.474 657 A N -0.838 121.922 122.820 -0.099 0.000 1.883 657 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 657 A C 2.375 179.946 177.584 -0.022 0.000 1.186 657 A CA 2.066 54.016 52.037 -0.145 0.000 0.624 657 A CB -1.534 17.391 19.000 -0.125 0.000 0.822 657 A HN 0.459 nan 8.150 nan 0.000 0.444 658 S N -0.876 114.902 115.700 0.130 0.000 2.399 658 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 658 S C 2.049 176.635 174.600 -0.023 0.000 1.022 658 S CA 1.872 60.163 58.200 0.151 0.000 0.983 658 S CB -0.289 63.049 63.200 0.231 0.000 0.803 658 S HN 0.615 nan 8.310 nan 0.000 0.480 659 K N 0.335 120.658 120.400 -0.128 0.000 2.062 659 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 659 K C 1.860 178.297 176.600 -0.272 0.000 1.051 659 K CA 1.300 57.471 56.287 -0.193 0.000 0.941 659 K CB -0.179 32.182 32.500 -0.232 0.000 0.719 659 K HN 0.247 nan 8.250 nan 0.000 0.440 660 V N 1.479 121.140 119.914 -0.422 0.000 2.343 660 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 660 V C 1.362 177.336 176.094 -0.200 0.000 1.051 660 V CA 1.463 63.541 62.300 -0.370 0.000 1.036 660 V CB -0.714 30.823 31.823 -0.477 0.000 0.654 660 V HN 0.418 nan 8.190 nan 0.000 0.451 661 N N 0.000 118.620 118.700 -0.133 0.000 1.763 661 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 661 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 661 N CB 0.000 38.495 38.487 0.013 0.000 1.341 661 N HN 0.000 nan 8.380 nan 0.000 0.667