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 3h3q_1_A DATA FIRST_RESID 363 DATA SEQUENCE GTHRFVQKVE EMVQNHMTYS LQDVGGDANW QLVVEEGEMK VYRREVEENG DATA SEQUENCE IVLDPLKATH AVKGVTGHEV CNYFWNVDVR NDWETTIENF HVVETLADNA DATA SEQUENCE IIIYQTHKRV WPASQRDVLY LSVIRKIPAL TENDPETWIV CNFSVDHDSA DATA SEQUENCE PLNNRCVRAK INVAMICQTL VSPPEGNQEI SRDNILCKIT YVANVNPGGW DATA SEQUENCE APASVLRAVA KREYPKFLKR FTSYVQEKTA GKPILF 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 363 G HA2 0.000 nan 3.960 nan 0.000 0.244 363 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 363 G C 0.000 174.850 174.900 -0.083 0.000 0.946 363 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 364 T N -0.232 114.296 114.554 -0.043 0.000 2.983 364 T HA 0.103 4.446 4.350 -0.011 0.000 0.250 364 T C 1.144 175.840 174.700 -0.007 0.000 1.037 364 T CA 1.521 63.618 62.100 -0.005 0.000 1.142 364 T CB -0.438 68.463 68.868 0.055 0.000 0.876 364 T HN 0.852 nan 8.240 nan 0.000 0.455 365 H N 1.763 120.883 119.070 0.083 0.000 2.801 365 H HA 0.230 4.780 4.556 -0.011 0.000 0.377 365 H C 1.468 176.843 175.328 0.080 0.000 1.304 365 H CA -0.351 55.759 56.048 0.103 0.000 1.451 365 H CB 0.401 30.261 29.762 0.164 0.000 1.474 365 H HN 0.104 nan 8.280 nan 0.000 0.620 366 R N 0.378 121.010 120.500 0.220 0.000 2.307 366 R HA -0.005 4.328 4.340 -0.011 0.000 0.199 366 R C -0.041 176.209 176.300 -0.083 0.000 1.000 366 R CA 0.860 56.941 56.100 -0.031 0.000 1.023 366 R CB -0.085 30.102 30.300 -0.189 0.000 0.908 366 R HN 0.501 nan 8.270 nan 0.000 0.473 367 F N 1.051 121.254 119.950 0.422 0.000 2.653 367 F HA 0.099 4.620 4.527 -0.011 0.000 0.304 367 F C 1.968 177.941 175.800 0.288 0.000 1.092 367 F CA -0.454 57.773 58.000 0.378 0.000 1.279 367 F CB 0.759 40.010 39.000 0.418 0.000 1.044 367 F HN -0.160 nan 8.300 nan 0.000 0.564 368 V N -1.931 118.050 119.914 0.112 0.000 2.332 368 V HA -0.265 3.849 4.120 -0.011 0.000 0.248 368 V C 2.222 178.366 176.094 0.083 0.000 1.055 368 V CA 1.611 63.889 62.300 -0.036 0.000 1.038 368 V CB -0.713 30.960 31.823 -0.250 0.000 0.651 368 V HN 0.229 nan 8.190 nan 0.000 0.450 369 Q N 0.780 120.624 119.800 0.074 0.000 2.079 369 Q HA -0.168 4.165 4.340 -0.011 0.000 0.200 369 Q C 2.293 178.351 176.000 0.096 0.000 0.974 369 Q CA 2.129 57.970 55.803 0.063 0.000 0.840 369 Q CB -0.462 28.296 28.738 0.034 0.000 0.898 369 Q HN 0.704 nan 8.270 nan 0.000 0.430 370 K N 0.906 121.408 120.400 0.171 0.000 2.057 370 K HA -0.067 4.246 4.320 -0.011 0.000 0.206 370 K C 2.008 178.670 176.600 0.102 0.000 1.050 370 K CA 0.898 57.277 56.287 0.154 0.000 0.935 370 K CB -0.551 32.153 32.500 0.340 0.000 0.715 370 K HN -0.013 nan 8.250 nan 0.000 0.439 371 V N 1.676 121.771 119.914 0.301 0.000 2.252 371 V HA -0.257 3.856 4.120 -0.011 0.000 0.249 371 V C 2.344 178.533 176.094 0.158 0.000 1.056 371 V CA 2.212 64.706 62.300 0.323 0.000 1.022 371 V CB -0.495 31.568 31.823 0.399 0.000 0.641 371 V HN 0.398 nan 8.190 nan 0.000 0.445 372 E N -0.332 119.935 120.200 0.112 0.000 2.077 372 E HA -0.238 4.105 4.350 -0.011 0.000 0.193 372 E C 2.225 178.846 176.600 0.035 0.000 0.989 372 E CA 1.414 57.852 56.400 0.064 0.000 0.800 372 E CB -0.256 29.469 29.700 0.042 0.000 0.746 372 E HN 0.775 nan 8.360 nan 0.000 0.452 373 E N 0.031 120.239 120.200 0.012 0.000 2.051 373 E HA -0.179 4.164 4.350 -0.011 0.000 0.192 373 E C 1.944 178.515 176.600 -0.048 0.000 0.991 373 E CA 1.018 57.406 56.400 -0.019 0.000 0.799 373 E CB 0.083 29.762 29.700 -0.035 0.000 0.748 373 E HN 0.075 nan 8.360 nan 0.000 0.449 374 M N 0.441 119.985 119.600 -0.094 0.000 2.117 374 M HA -0.119 4.354 4.480 -0.011 0.000 0.262 374 M C 2.441 178.789 176.300 0.079 0.000 1.065 374 M CA 0.874 56.106 55.300 -0.113 0.000 1.114 374 M CB -0.780 31.635 32.600 -0.308 0.000 1.361 374 M HN 0.107 nan 8.290 nan 0.000 0.408 375 V N 0.265 120.255 119.914 0.127 0.000 2.407 375 V HA -0.251 3.863 4.120 -0.011 0.000 0.248 375 V C 2.508 178.665 176.094 0.105 0.000 1.055 375 V CA 1.810 64.204 62.300 0.157 0.000 1.049 375 V CB -0.781 31.110 31.823 0.115 0.000 0.662 375 V HN 0.421 nan 8.190 nan 0.000 0.455 376 Q N 0.502 120.335 119.800 0.054 0.000 2.123 376 Q HA -0.125 4.209 4.340 -0.011 0.000 0.199 376 Q C 2.015 178.040 176.000 0.041 0.000 0.966 376 Q CA 1.667 57.489 55.803 0.032 0.000 0.845 376 Q CB -0.396 28.351 28.738 0.015 0.000 0.907 376 Q HN 0.594 nan 8.270 nan 0.000 0.439 377 N N -0.377 118.344 118.700 0.034 0.000 2.106 377 N HA -0.144 4.590 4.740 -0.011 0.000 0.188 377 N C 1.593 177.133 175.510 0.051 0.000 1.029 377 N CA 1.313 54.412 53.050 0.082 0.000 0.848 377 N CB -0.426 38.028 38.487 -0.056 0.000 1.007 377 N HN 0.430 nan 8.380 nan 0.000 0.423 378 H N 0.329 119.456 119.070 0.096 0.000 2.352 378 H HA -0.028 4.521 4.556 -0.011 0.000 0.299 378 H C 1.889 177.246 175.328 0.047 0.000 1.097 378 H CA 1.051 57.143 56.048 0.073 0.000 1.311 378 H CB -0.032 29.764 29.762 0.056 0.000 1.377 378 H HN 0.178 nan 8.280 nan 0.000 0.504 379 M N 0.075 119.756 119.600 0.135 0.000 2.213 379 M HA -0.101 4.373 4.480 -0.011 0.000 0.263 379 M C 2.404 178.696 176.300 -0.013 0.000 1.062 379 M CA 1.587 56.917 55.300 0.050 0.000 1.105 379 M CB -1.098 31.514 32.600 0.019 0.000 1.385 379 M HN 0.381 nan 8.290 nan 0.000 0.417 380 T N -2.363 112.161 114.554 -0.051 0.000 3.033 380 T HA -0.018 4.326 4.350 -0.011 0.000 0.248 380 T C 1.619 176.155 174.700 -0.273 0.000 1.040 380 T CA 0.510 62.480 62.100 -0.217 0.000 1.133 380 T CB -0.153 68.485 68.868 -0.384 0.000 0.895 380 T HN 0.278 nan 8.240 nan 0.000 0.465 381 Y N 0.979 121.260 120.300 -0.032 0.000 2.522 381 Y HA 0.453 4.996 4.550 -0.011 0.000 0.277 381 Y C 2.925 178.808 175.900 -0.028 0.000 1.104 381 Y CA 0.305 58.385 58.100 -0.033 0.000 1.260 381 Y CB 0.266 38.702 38.460 -0.040 0.000 1.151 381 Y HN 0.177 nan 8.280 nan 0.000 0.539 382 S N -0.039 115.753 115.700 0.154 0.000 2.527 382 S HA 0.059 4.523 4.470 -0.011 0.000 0.222 382 S C 1.676 176.281 174.600 0.008 0.000 0.985 382 S CA 0.611 58.878 58.200 0.112 0.000 0.921 382 S CB -0.083 63.270 63.200 0.255 0.000 0.772 382 S HN 0.337 nan 8.310 nan 0.000 0.529 383 L N 0.670 121.890 121.223 -0.005 0.000 2.463 383 L HA 0.188 4.521 4.340 -0.011 0.000 0.219 383 L C 1.148 177.965 176.870 -0.089 0.000 1.088 383 L CA 0.053 54.867 54.840 -0.043 0.000 0.849 383 L CB -0.212 41.832 42.059 -0.025 0.000 1.012 383 L HN 0.294 nan 8.230 nan 0.000 0.468 384 Q N 1.602 121.348 119.800 -0.090 0.000 2.394 384 Q HA -0.175 4.159 4.340 -0.011 0.000 0.347 384 Q C -0.039 175.847 176.000 -0.190 0.000 1.144 384 Q CA 0.566 56.299 55.803 -0.117 0.000 1.050 384 Q CB 0.420 29.109 28.738 -0.081 0.000 1.188 384 Q HN 0.090 nan 8.270 nan 0.000 0.406 385 D N 2.613 122.907 120.400 -0.176 0.000 2.304 385 D HA 0.088 4.722 4.640 -0.011 0.000 0.250 385 D C -0.303 175.804 176.300 -0.321 0.000 1.107 385 D CA -0.048 53.818 54.000 -0.224 0.000 0.885 385 D CB 1.415 42.128 40.800 -0.146 0.000 1.192 385 D HN 0.406 nan 8.370 nan 0.000 0.436 386 V N 3.494 123.119 119.914 -0.482 0.000 3.432 386 V HA 0.119 4.232 4.120 -0.011 0.000 0.298 386 V C 1.934 177.707 176.094 -0.534 0.000 1.464 386 V CA 0.578 62.462 62.300 -0.693 0.000 1.046 386 V CB 1.000 32.086 31.823 -1.229 0.000 0.887 386 V HN 0.749 nan 8.190 nan 0.000 0.441 387 G N 0.931 109.518 108.800 -0.355 0.000 2.459 387 G HA2 -0.150 3.803 3.960 -0.011 0.000 0.217 387 G HA3 -0.150 3.803 3.960 -0.011 0.000 0.217 387 G C 1.317 176.214 174.900 -0.004 0.000 1.183 387 G CA 1.068 46.104 45.100 -0.108 0.000 0.776 387 G HN 0.622 nan 8.290 nan 0.000 0.552 388 G N -0.638 108.146 108.800 -0.027 0.000 3.605 388 G HA2 0.251 4.204 3.960 -0.011 0.000 0.277 388 G HA3 0.251 4.204 3.960 -0.011 0.000 0.277 388 G C -0.373 174.544 174.900 0.027 0.000 1.093 388 G CA -0.150 44.959 45.100 0.016 0.000 0.821 388 G HN 0.252 nan 8.290 nan 0.000 0.532 389 D N 1.295 121.710 120.400 0.025 0.000 2.336 389 D HA 0.392 5.025 4.640 -0.011 0.000 0.249 389 D C 1.379 177.785 176.300 0.177 0.000 1.213 389 D CA -0.170 53.891 54.000 0.100 0.000 0.870 389 D CB 1.636 42.503 40.800 0.112 0.000 1.076 389 D HN 0.065 nan 8.370 nan 0.000 0.483 390 A N 4.053 126.952 122.820 0.132 0.000 2.168 390 A HA -0.116 4.197 4.320 -0.011 0.000 0.215 390 A C 1.589 179.236 177.584 0.105 0.000 1.152 390 A CA 0.675 52.779 52.037 0.111 0.000 0.716 390 A CB -0.248 18.794 19.000 0.069 0.000 0.794 390 A HN 0.620 nan 8.150 nan 0.000 0.465 391 N N -1.980 116.796 118.700 0.127 0.000 2.467 391 N HA 0.050 4.783 4.740 -0.011 0.000 0.184 391 N C -0.535 174.919 175.510 -0.093 0.000 1.106 391 N CA 0.201 53.256 53.050 0.008 0.000 0.892 391 N CB 0.097 38.563 38.487 -0.035 0.000 0.969 391 N HN 0.637 nan 8.380 nan 0.000 0.454 392 W N 1.054 122.371 121.300 0.028 0.000 2.573 392 W HA 0.447 5.100 4.660 -0.012 0.000 0.326 392 W C -0.113 176.476 176.519 0.117 0.000 1.049 392 W CA -0.687 56.695 57.345 0.062 0.000 1.220 392 W CB 1.074 30.546 29.460 0.019 0.000 1.373 392 W HN -0.211 nan 8.180 nan 0.000 0.507 393 Q N 2.966 122.978 119.800 0.354 0.000 2.340 393 Q HA 0.396 4.729 4.340 -0.011 0.000 0.268 393 Q C -1.264 174.903 176.000 0.278 0.000 1.031 393 Q CA -1.143 54.811 55.803 0.253 0.000 0.804 393 Q CB 1.815 30.622 28.738 0.115 0.000 1.286 393 Q HN 0.530 nan 8.270 nan 0.000 0.448 394 L N 6.101 127.427 121.223 0.172 0.000 2.407 394 L HA 0.091 4.424 4.340 -0.011 0.000 0.282 394 L C 0.230 177.040 176.870 -0.099 0.000 1.110 394 L CA 0.586 55.332 54.840 -0.156 0.000 0.863 394 L CB 0.916 42.870 42.059 -0.176 0.000 1.207 394 L HN 0.670 nan 8.230 nan 0.000 0.454 395 V N 3.252 123.103 119.914 -0.106 0.000 3.431 395 V HA 0.366 4.479 4.120 -0.011 0.000 0.253 395 V C 0.414 176.473 176.094 -0.058 0.000 1.184 395 V CA 0.199 62.474 62.300 -0.041 0.000 1.104 395 V CB 0.318 32.148 31.823 0.011 0.000 0.799 395 V HN 0.379 nan 8.190 nan 0.000 0.462 396 V N 1.270 121.119 119.914 -0.108 0.000 2.668 396 V HA 0.595 4.708 4.120 -0.011 0.000 0.304 396 V C -0.914 175.095 176.094 -0.141 0.000 1.071 396 V CA -0.421 61.825 62.300 -0.089 0.000 0.894 396 V CB 1.978 33.772 31.823 -0.047 0.000 1.008 396 V HN 0.577 nan 8.190 nan 0.000 0.425 397 E N 3.618 123.752 120.200 -0.110 0.000 2.293 397 E HA 0.729 5.072 4.350 -0.011 0.000 0.270 397 E C -1.247 175.299 176.600 -0.090 0.000 0.879 397 E CA -0.578 55.752 56.400 -0.117 0.000 0.756 397 E CB 2.420 32.060 29.700 -0.100 0.000 1.208 397 E HN 0.785 nan 8.360 nan 0.000 0.428 398 E N 3.629 123.768 120.200 -0.102 0.000 2.670 398 E HA 0.353 4.697 4.350 -0.011 0.000 0.349 398 E C -0.076 176.475 176.600 -0.082 0.000 0.918 398 E CA 0.335 56.688 56.400 -0.079 0.000 0.774 398 E CB 0.476 30.132 29.700 -0.073 0.000 1.409 398 E HN 0.878 nan 8.360 nan 0.000 0.397 399 G N 4.258 113.032 108.800 -0.043 0.000 2.550 399 G HA2 -0.336 3.617 3.960 -0.011 0.000 0.277 399 G HA3 -0.336 3.617 3.960 -0.011 0.000 0.277 399 G C 0.533 175.424 174.900 -0.016 0.000 1.190 399 G CA 0.382 45.473 45.100 -0.015 0.000 0.971 399 G HN 0.575 nan 8.290 nan 0.000 0.559 400 E N 0.512 120.734 120.200 0.038 0.000 2.511 400 E HA 0.116 4.459 4.350 -0.011 0.000 0.196 400 E C 1.442 178.021 176.600 -0.034 0.000 1.066 400 E CA 0.270 56.714 56.400 0.075 0.000 0.871 400 E CB 0.015 29.828 29.700 0.188 0.000 0.863 400 E HN 0.488 nan 8.360 nan 0.000 0.520 401 M N 1.243 120.663 119.600 -0.300 0.000 2.144 401 M HA 0.157 4.630 4.480 -0.011 0.000 0.356 401 M C -0.697 175.456 176.300 -0.245 0.000 1.217 401 M CA 0.105 55.102 55.300 -0.504 0.000 1.087 401 M CB 0.555 32.700 32.600 -0.758 0.000 1.609 401 M HN -0.325 nan 8.290 nan 0.000 0.467 402 K N 3.614 123.908 120.400 -0.176 0.000 2.422 402 K HA 0.687 5.001 4.320 -0.011 0.000 0.251 402 K C -1.695 174.794 176.600 -0.186 0.000 0.933 402 K CA -0.898 55.265 56.287 -0.208 0.000 0.798 402 K CB 2.832 35.221 32.500 -0.184 0.000 1.238 402 K HN 0.455 nan 8.250 nan 0.000 0.428 403 V N 3.326 123.070 119.914 -0.282 0.000 2.483 403 V HA 0.395 4.508 4.120 -0.011 0.000 0.297 403 V C -1.311 174.668 176.094 -0.192 0.000 1.027 403 V CA -0.930 61.310 62.300 -0.100 0.000 0.855 403 V CB 0.714 32.531 31.823 -0.009 0.000 0.995 403 V HN 0.632 nan 8.190 nan 0.000 0.424 404 Y N 3.733 124.115 120.300 0.137 0.000 2.528 404 Y HA 0.837 5.380 4.550 -0.011 0.000 0.335 404 Y C 0.484 176.604 175.900 0.367 0.000 1.093 404 Y CA -1.019 57.237 58.100 0.260 0.000 1.134 404 Y CB 1.845 40.496 38.460 0.318 0.000 1.253 404 Y HN 0.686 nan 8.280 nan 0.000 0.478 405 R N 0.884 121.658 120.500 0.456 0.000 2.698 405 R HA 0.673 5.007 4.340 -0.011 0.000 0.275 405 R C -1.681 174.469 176.300 -0.250 0.000 1.001 405 R CA -1.148 55.031 56.100 0.132 0.000 0.896 405 R CB 2.133 32.456 30.300 0.039 0.000 1.218 405 R HN 0.767 nan 8.270 nan 0.000 0.462 406 R N 1.821 121.854 120.500 -0.779 0.000 2.338 406 R HA 0.185 4.518 4.340 -0.011 0.000 0.317 406 R C -0.873 175.166 176.300 -0.435 0.000 0.968 406 R CA -0.494 55.077 56.100 -0.881 0.000 0.849 406 R CB 1.432 30.854 30.300 -1.464 0.000 1.128 406 R HN 0.719 nan 8.270 nan 0.000 0.448 407 E N 3.437 123.465 120.200 -0.287 0.000 2.166 407 E HA 0.164 4.507 4.350 -0.011 0.000 0.279 407 E C -0.910 175.589 176.600 -0.168 0.000 1.095 407 E CA -0.210 56.081 56.400 -0.183 0.000 0.888 407 E CB 1.406 31.033 29.700 -0.122 0.000 1.041 407 E HN 0.224 nan 8.360 nan 0.000 0.414 408 V N 3.324 123.148 119.914 -0.150 0.000 2.709 408 V HA 0.275 4.388 4.120 -0.011 0.000 0.308 408 V C -0.554 175.486 176.094 -0.090 0.000 1.062 408 V CA -0.929 61.300 62.300 -0.118 0.000 0.901 408 V CB 2.024 33.773 31.823 -0.125 0.000 1.003 408 V HN 0.703 nan 8.190 nan 0.000 0.425 409 E N 2.409 122.570 120.200 -0.065 0.000 2.293 409 E HA 0.751 5.094 4.350 -0.011 0.000 0.270 409 E C -1.242 175.344 176.600 -0.024 0.000 0.879 409 E CA -0.819 55.554 56.400 -0.045 0.000 0.756 409 E CB 2.467 32.149 29.700 -0.030 0.000 1.208 409 E HN 0.613 nan 8.360 nan 0.000 0.428 410 E N 1.859 122.052 120.200 -0.011 0.000 2.216 410 E HA 0.349 4.693 4.350 -0.011 0.000 0.260 410 E C -0.967 175.648 176.600 0.025 0.000 0.880 410 E CA -0.839 55.562 56.400 0.002 0.000 0.765 410 E CB 1.047 30.746 29.700 -0.002 0.000 1.174 410 E HN 0.761 nan 8.360 nan 0.000 0.417 411 N N 2.164 120.883 118.700 0.031 0.000 2.754 411 N HA -0.249 4.484 4.740 -0.011 0.000 0.248 411 N C 0.665 176.231 175.510 0.094 0.000 1.093 411 N CA 0.233 53.310 53.050 0.046 0.000 0.699 411 N CB -0.707 37.805 38.487 0.041 0.000 1.016 411 N HN 0.939 nan 8.380 nan 0.000 0.552 412 G N -1.273 107.593 108.800 0.110 0.000 2.189 412 G HA2 -0.333 3.621 3.960 -0.011 0.000 0.267 412 G HA3 -0.333 3.621 3.960 -0.011 0.000 0.267 412 G C 0.105 175.164 174.900 0.265 0.000 0.975 412 G CA 0.639 45.875 45.100 0.227 0.000 0.644 412 G HN 0.388 nan 8.290 nan 0.000 0.537 413 I N 1.141 121.788 120.570 0.127 0.000 2.325 413 I HA 0.397 4.561 4.170 -0.011 0.000 0.291 413 I C 0.821 176.886 176.117 -0.086 0.000 1.019 413 I CA -0.683 60.618 61.300 0.002 0.000 1.302 413 I CB 1.734 39.747 38.000 0.021 0.000 1.401 413 I HN -0.068 nan 8.210 nan 0.000 0.485 414 V N 7.830 127.626 119.914 -0.195 0.000 2.470 414 V HA 0.091 4.205 4.120 -0.011 0.000 0.276 414 V C 1.029 177.031 176.094 -0.152 0.000 1.040 414 V CA 0.146 62.333 62.300 -0.188 0.000 1.008 414 V CB 0.613 32.279 31.823 -0.262 0.000 0.990 414 V HN 0.597 nan 8.190 nan 0.000 0.477 415 L N 2.272 123.433 121.223 -0.102 0.000 2.858 415 L HA 0.297 4.630 4.340 -0.011 0.000 0.251 415 L C 0.223 177.054 176.870 -0.065 0.000 1.149 415 L CA -0.363 54.437 54.840 -0.067 0.000 0.955 415 L CB 0.102 42.131 42.059 -0.050 0.000 1.289 415 L HN 0.533 nan 8.230 nan 0.000 0.542 416 D N 3.112 123.456 120.400 -0.092 0.000 5.802 416 D HA -0.080 4.554 4.640 -0.011 0.000 0.186 416 D C -2.114 174.132 176.300 -0.090 0.000 1.265 416 D CA 0.225 54.157 54.000 -0.114 0.000 0.778 416 D CB -0.066 40.678 40.800 -0.092 0.000 1.376 416 D HN 0.061 nan 8.370 nan 0.000 0.788 417 P HA 0.053 nan 4.420 nan 0.000 0.265 417 P C -0.252 177.049 177.300 0.001 0.000 1.187 417 P CA -0.134 62.937 63.100 -0.049 0.000 0.766 417 P CB 0.543 32.203 31.700 -0.066 0.000 0.820 418 L N 3.022 124.316 121.223 0.120 0.000 2.385 418 L HA 0.578 4.911 4.340 -0.011 0.000 0.273 418 L C -0.529 176.486 176.870 0.242 0.000 0.990 418 L CA -0.578 54.352 54.840 0.150 0.000 0.821 418 L CB 1.587 43.539 42.059 -0.178 0.000 1.279 418 L HN 0.159 nan 8.230 nan 0.000 0.412 419 K N 4.337 124.959 120.400 0.369 0.000 2.426 419 K HA 0.830 5.143 4.320 -0.011 0.000 0.254 419 K C -1.546 175.203 176.600 0.247 0.000 0.936 419 K CA -0.499 55.892 56.287 0.173 0.000 0.801 419 K CB 1.851 34.261 32.500 -0.149 0.000 1.139 419 K HN 0.701 nan 8.250 nan 0.000 0.424 420 A N 2.240 125.195 122.820 0.225 0.000 2.350 420 A HA 0.635 4.948 4.320 -0.011 0.000 0.324 420 A C -0.637 177.051 177.584 0.174 0.000 1.118 420 A CA -0.669 51.493 52.037 0.209 0.000 0.783 420 A CB 1.305 20.417 19.000 0.188 0.000 1.236 420 A HN 0.748 nan 8.150 nan 0.000 0.457 421 T N -0.526 114.120 114.554 0.153 0.000 2.863 421 T HA 0.743 5.086 4.350 -0.011 0.000 0.285 421 T C -0.706 174.067 174.700 0.122 0.000 1.009 421 T CA -0.506 61.671 62.100 0.128 0.000 0.989 421 T CB 1.443 70.387 68.868 0.125 0.000 1.004 421 T HN 0.800 nan 8.240 nan 0.000 0.455 422 H N 0.364 119.444 119.070 0.017 0.000 3.008 422 H HA 0.761 5.310 4.556 -0.012 0.000 0.354 422 H C -1.650 173.671 175.328 -0.012 0.000 1.252 422 H CA -0.577 55.464 56.048 -0.012 0.000 1.117 422 H CB 2.009 31.743 29.762 -0.047 0.000 1.857 422 H HN 1.107 nan 8.280 nan 0.000 0.547 423 A N 2.294 125.238 122.820 0.207 0.000 2.402 423 A HA 0.583 4.896 4.320 -0.011 0.000 0.291 423 A C -1.524 175.950 177.584 -0.183 0.000 1.051 423 A CA -0.472 51.561 52.037 -0.006 0.000 0.716 423 A CB 0.970 20.000 19.000 0.049 0.000 1.223 423 A HN 0.288 nan 8.150 nan 0.000 0.425 424 V N 3.196 122.967 119.914 -0.238 0.000 2.407 424 V HA 0.336 4.449 4.120 -0.011 0.000 0.291 424 V C 0.246 176.236 176.094 -0.174 0.000 1.018 424 V CA -0.661 61.462 62.300 -0.294 0.000 0.842 424 V CB 1.613 33.205 31.823 -0.385 0.000 0.996 424 V HN 0.917 nan 8.190 nan 0.000 0.426 425 K N 2.755 123.071 120.400 -0.139 0.000 2.270 425 K HA 0.501 4.814 4.320 -0.011 0.000 0.276 425 K C 1.133 177.660 176.600 -0.121 0.000 1.023 425 K CA 0.957 57.183 56.287 -0.102 0.000 0.955 425 K CB 0.830 33.286 32.500 -0.074 0.000 0.975 425 K HN 1.055 nan 8.250 nan 0.000 0.471 426 G N 1.238 109.973 108.800 -0.108 0.000 2.157 426 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.248 426 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.248 426 G C -0.330 174.474 174.900 -0.159 0.000 0.979 426 G CA 0.201 45.227 45.100 -0.123 0.000 0.650 426 G HN 0.760 nan 8.290 nan 0.000 0.529 427 V N -2.186 117.629 119.914 -0.164 0.000 3.078 427 V HA 0.973 5.086 4.120 -0.011 0.000 0.311 427 V C 0.252 176.251 176.094 -0.158 0.000 1.138 427 V CA 0.139 62.328 62.300 -0.186 0.000 1.007 427 V CB 1.716 33.409 31.823 -0.216 0.000 1.045 427 V HN 1.233 nan 8.190 nan 0.000 0.432 428 T N -0.186 114.265 114.554 -0.171 0.000 2.927 428 T HA 0.599 4.942 4.350 -0.011 0.000 0.281 428 T C 1.298 175.978 174.700 -0.035 0.000 0.998 428 T CA 0.113 62.145 62.100 -0.114 0.000 1.019 428 T CB 1.240 69.989 68.868 -0.197 0.000 1.061 428 T HN 1.438 nan 8.240 nan 0.000 0.518 429 G N -0.904 107.930 108.800 0.058 0.000 2.422 429 G HA2 -0.222 3.731 3.960 -0.011 0.000 0.218 429 G HA3 -0.222 3.731 3.960 -0.011 0.000 0.218 429 G C 1.292 176.197 174.900 0.009 0.000 1.146 429 G CA 1.018 46.186 45.100 0.112 0.000 0.769 429 G HN 1.040 nan 8.290 nan 0.000 0.547 430 H N 0.371 119.222 119.070 -0.364 0.000 2.319 430 H HA -0.053 4.497 4.556 -0.011 0.000 0.299 430 H C 2.567 177.601 175.328 -0.489 0.000 1.092 430 H CA 1.529 56.996 56.048 -0.968 0.000 1.302 430 H CB 0.185 29.413 29.762 -0.889 0.000 1.373 430 H HN 0.461 nan 8.280 nan 0.000 0.497 431 E N -0.197 119.921 120.200 -0.136 0.000 2.051 431 E HA -0.141 4.202 4.350 -0.011 0.000 0.192 431 E C 2.428 179.129 176.600 0.168 0.000 0.991 431 E CA 1.252 57.635 56.400 -0.030 0.000 0.799 431 E CB 0.123 29.787 29.700 -0.060 0.000 0.748 431 E HN 0.269 nan 8.360 nan 0.000 0.449 432 V N 0.793 120.768 119.914 0.103 0.000 2.343 432 V HA -0.299 3.814 4.120 -0.011 0.000 0.247 432 V C 2.407 178.743 176.094 0.402 0.000 1.051 432 V CA 1.462 63.881 62.300 0.198 0.000 1.036 432 V CB -0.393 31.491 31.823 0.102 0.000 0.654 432 V HN 0.482 nan 8.190 nan 0.000 0.451 433 C N -0.073 119.396 119.300 0.283 0.000 2.429 433 C HA -0.160 4.293 4.460 -0.011 0.000 0.277 433 C C 2.614 177.841 174.990 0.396 0.000 1.262 433 C CA 1.409 60.641 59.018 0.357 0.000 1.733 433 C CB -1.625 26.294 27.740 0.299 0.000 2.010 433 C HN 0.649 nan 8.230 nan 0.000 0.483 434 N N -0.663 118.181 118.700 0.240 0.000 2.043 434 N HA -0.191 4.542 4.740 -0.011 0.000 0.193 434 N C 1.574 177.237 175.510 0.256 0.000 1.037 434 N CA 1.706 54.866 53.050 0.183 0.000 0.851 434 N CB -0.309 38.148 38.487 -0.050 0.000 1.027 434 N HN 0.573 nan 8.380 nan 0.000 0.422 435 Y N -0.052 120.450 120.300 0.338 0.000 2.224 435 Y HA -0.202 4.340 4.550 -0.012 0.000 0.289 435 Y C 2.127 178.400 175.900 0.621 0.000 1.146 435 Y CA 1.046 59.417 58.100 0.452 0.000 1.182 435 Y CB -0.372 38.289 38.460 0.334 0.000 0.983 435 Y HN 0.113 nan 8.280 nan 0.000 0.524 436 F N -1.231 119.059 119.950 0.566 0.000 2.171 436 F HA -0.234 4.287 4.527 -0.010 0.000 0.300 436 F C 2.002 178.011 175.800 0.349 0.000 1.090 436 F CA 1.372 59.480 58.000 0.180 0.000 1.293 436 F CB -0.547 38.462 39.000 0.015 0.000 1.013 436 F HN 0.194 nan 8.300 nan 0.000 0.486 437 W N 0.904 122.309 121.300 0.175 0.000 2.576 437 W HA 0.101 4.756 4.660 -0.009 0.000 0.275 437 W C 0.678 177.223 176.519 0.043 0.000 1.241 437 W CA 0.357 57.730 57.345 0.047 0.000 1.328 437 W CB -0.437 29.108 29.460 0.141 0.000 1.092 437 W HN -0.166 nan 8.180 nan 0.000 0.586 438 N N 1.044 119.844 118.700 0.166 0.000 2.427 438 N HA -0.048 4.686 4.740 -0.011 0.000 0.269 438 N C 1.138 176.582 175.510 -0.110 0.000 1.235 438 N CA 0.768 53.808 53.050 -0.017 0.000 0.934 438 N CB 1.262 39.824 38.487 0.124 0.000 1.121 438 N HN 0.115 nan 8.380 nan 0.000 0.480 439 V N 0.338 120.085 119.914 -0.279 0.000 2.913 439 V HA -0.059 4.054 4.120 -0.011 0.000 0.260 439 V C 1.091 177.186 176.094 0.002 0.000 1.098 439 V CA 1.328 63.521 62.300 -0.179 0.000 1.121 439 V CB -0.301 31.451 31.823 -0.118 0.000 0.714 439 V HN 0.470 nan 8.190 nan 0.000 0.487 440 D N 1.224 121.632 120.400 0.013 0.000 2.348 440 D HA -0.024 4.609 4.640 -0.011 0.000 0.216 440 D C 1.846 178.205 176.300 0.099 0.000 0.970 440 D CA 1.737 55.772 54.000 0.057 0.000 0.889 440 D CB 0.668 41.495 40.800 0.046 0.000 0.912 440 D HN 0.691 nan 8.370 nan 0.000 0.524 441 V N -1.716 118.284 119.914 0.143 0.000 3.477 441 V HA 0.271 4.384 4.120 -0.011 0.000 0.297 441 V C 1.926 178.077 176.094 0.094 0.000 1.433 441 V CA -0.280 62.160 62.300 0.234 0.000 1.052 441 V CB 0.476 32.602 31.823 0.505 0.000 0.895 441 V HN -0.177 nan 8.190 nan 0.000 0.438 442 R N 2.389 122.834 120.500 -0.093 0.000 2.103 442 R HA -0.132 4.202 4.340 -0.011 0.000 0.242 442 R C 1.684 177.529 176.300 -0.759 0.000 1.142 442 R CA 2.789 58.550 56.100 -0.565 0.000 0.960 442 R CB -0.944 28.958 30.300 -0.665 0.000 0.858 442 R HN 0.681 nan 8.270 nan 0.000 0.439 443 N N -0.185 118.313 118.700 -0.337 0.000 2.515 443 N HA -0.062 4.671 4.740 -0.011 0.000 0.185 443 N C 0.385 175.746 175.510 -0.249 0.000 1.109 443 N CA 0.606 53.496 53.050 -0.267 0.000 0.903 443 N CB 0.145 38.578 38.487 -0.090 0.000 0.969 443 N HN 0.262 nan 8.380 nan 0.000 0.450 444 D N -0.427 119.821 120.400 -0.254 0.000 2.269 444 D HA -0.086 4.547 4.640 -0.011 0.000 0.208 444 D C 1.339 177.468 176.300 -0.285 0.000 0.963 444 D CA 0.743 54.610 54.000 -0.222 0.000 0.864 444 D CB 0.087 40.759 40.800 -0.212 0.000 0.936 444 D HN 0.595 nan 8.370 nan 0.000 0.505 445 W N 0.039 121.158 121.300 -0.302 0.000 3.336 445 W HA 0.252 4.907 4.660 -0.008 0.000 0.221 445 W C 0.282 176.793 176.519 -0.014 0.000 1.086 445 W CA -0.419 56.826 57.345 -0.166 0.000 1.457 445 W CB -0.177 29.223 29.460 -0.101 0.000 0.756 445 W HN -0.239 nan 8.180 nan 0.000 0.783 446 E N 3.050 122.786 120.200 -0.773 0.000 2.344 446 E HA 0.134 4.477 4.350 -0.011 0.000 0.270 446 E C 0.828 177.257 176.600 -0.285 0.000 1.021 446 E CA 1.258 57.280 56.400 -0.629 0.000 0.887 446 E CB 1.322 30.320 29.700 -1.171 0.000 0.997 446 E HN 0.154 nan 8.360 nan 0.000 0.429 447 T N -0.733 113.742 114.554 -0.131 0.000 3.043 447 T HA 0.041 4.384 4.350 -0.011 0.000 0.272 447 T C 1.033 175.674 174.700 -0.098 0.000 0.990 447 T CA 0.287 62.333 62.100 -0.090 0.000 0.897 447 T CB -0.096 68.760 68.868 -0.020 0.000 1.111 447 T HN 0.432 nan 8.240 nan 0.000 0.529 448 T N -0.346 114.140 114.554 -0.114 0.000 3.054 448 T HA 0.488 4.831 4.350 -0.011 0.000 0.255 448 T C 0.394 175.060 174.700 -0.057 0.000 1.035 448 T CA -0.452 61.602 62.100 -0.078 0.000 0.941 448 T CB -0.295 68.525 68.868 -0.080 0.000 1.026 448 T HN 0.396 nan 8.240 nan 0.000 0.533 449 I N 1.448 121.910 120.570 -0.179 0.000 2.437 449 I HA 0.370 4.533 4.170 -0.011 0.000 0.298 449 I C 1.346 177.340 176.117 -0.205 0.000 0.984 449 I CA -0.651 60.456 61.300 -0.321 0.000 1.214 449 I CB 2.323 40.111 38.000 -0.353 0.000 1.365 449 I HN 0.134 nan 8.210 nan 0.000 0.469 450 E N 4.616 124.693 120.200 -0.205 0.000 2.038 450 E HA 0.067 4.410 4.350 -0.011 0.000 0.190 450 E C 0.114 176.657 176.600 -0.095 0.000 0.967 450 E CA 0.708 57.034 56.400 -0.123 0.000 0.816 450 E CB 0.485 30.125 29.700 -0.101 0.000 0.784 450 E HN 0.571 nan 8.360 nan 0.000 0.456 451 N N -1.062 117.582 118.700 -0.093 0.000 2.455 451 N HA 0.332 5.065 4.740 -0.011 0.000 0.278 451 N C -1.411 174.102 175.510 0.006 0.000 1.291 451 N CA -0.414 52.605 53.050 -0.052 0.000 0.780 451 N CB 2.176 40.642 38.487 -0.034 0.000 1.520 451 N HN 0.083 nan 8.380 nan 0.000 0.486 452 F N -0.988 118.895 119.950 -0.112 0.000 2.693 452 F HA 0.573 5.095 4.527 -0.009 0.000 0.309 452 F C -1.335 174.468 175.800 0.004 0.000 1.129 452 F CA -0.833 57.090 58.000 -0.128 0.000 0.948 452 F CB 1.527 40.383 39.000 -0.240 0.000 1.315 452 F HN 0.451 nan 8.300 nan 0.000 0.447 453 H N -0.022 118.933 119.070 -0.191 0.000 3.017 453 H HA 0.658 5.209 4.556 -0.009 0.000 0.346 453 H C -2.038 173.240 175.328 -0.084 0.000 1.286 453 H CA -1.115 54.751 56.048 -0.304 0.000 1.120 453 H CB 1.231 30.849 29.762 -0.239 0.000 1.860 453 H HN 0.712 nan 8.280 nan 0.000 0.542 454 V N 2.553 122.424 119.914 -0.072 0.000 2.432 454 V HA 0.032 4.146 4.120 -0.011 0.000 0.271 454 V C 1.326 177.348 176.094 -0.119 0.000 1.046 454 V CA -0.296 61.918 62.300 -0.143 0.000 0.945 454 V CB 1.011 32.773 31.823 -0.101 0.000 0.992 454 V HN 0.668 nan 8.190 nan 0.000 0.471 455 V N 3.575 123.334 119.914 -0.258 0.000 2.446 455 V HA 0.078 4.191 4.120 -0.011 0.000 0.244 455 V C 0.792 176.745 176.094 -0.236 0.000 1.039 455 V CA 1.228 63.359 62.300 -0.282 0.000 1.045 455 V CB -0.112 31.399 31.823 -0.520 0.000 0.681 455 V HN 0.946 nan 8.190 nan 0.000 0.459 456 E N -1.155 118.926 120.200 -0.198 0.000 2.352 456 E HA 0.338 4.681 4.350 -0.011 0.000 0.280 456 E C -1.405 175.163 176.600 -0.052 0.000 0.930 456 E CA -0.450 55.908 56.400 -0.070 0.000 0.765 456 E CB 2.207 31.925 29.700 0.030 0.000 1.219 456 E HN 0.158 nan 8.360 nan 0.000 0.434 457 T N 4.434 118.986 114.554 -0.004 0.000 2.743 457 T HA 0.286 4.629 4.350 -0.011 0.000 0.292 457 T C 1.001 175.722 174.700 0.036 0.000 0.972 457 T CA -0.275 61.836 62.100 0.018 0.000 0.967 457 T CB 0.633 69.525 68.868 0.040 0.000 0.926 457 T HN 0.427 nan 8.240 nan 0.000 0.459 458 L N 1.938 123.158 121.223 -0.005 0.000 2.221 458 L HA 0.467 4.800 4.340 -0.011 0.000 0.202 458 L C 1.305 178.215 176.870 0.066 0.000 1.074 458 L CA 0.374 55.183 54.840 -0.051 0.000 0.795 458 L CB -0.119 41.684 42.059 -0.426 0.000 0.960 458 L HN 0.678 nan 8.230 nan 0.000 0.458 459 A N -1.404 121.473 122.820 0.094 0.000 2.593 459 A HA 0.308 4.621 4.320 -0.011 0.000 0.304 459 A C -0.410 177.271 177.584 0.162 0.000 1.233 459 A CA -0.423 51.717 52.037 0.172 0.000 0.661 459 A CB 0.184 19.348 19.000 0.273 0.000 1.338 459 A HN -0.033 nan 8.150 nan 0.000 0.495 460 D N 0.766 121.252 120.400 0.144 0.000 2.219 460 D HA -0.111 4.522 4.640 -0.011 0.000 0.205 460 D C 0.837 177.212 176.300 0.125 0.000 0.970 460 D CA 1.876 55.961 54.000 0.141 0.000 0.851 460 D CB -0.018 40.840 40.800 0.098 0.000 0.943 460 D HN 0.586 nan 8.370 nan 0.000 0.488 461 N N -0.135 118.595 118.700 0.049 0.000 2.204 461 N HA 0.218 4.951 4.740 -0.011 0.000 0.219 461 N C -0.605 174.899 175.510 -0.010 0.000 1.151 461 N CA -0.288 52.639 53.050 -0.205 0.000 0.867 461 N CB 0.812 39.198 38.487 -0.168 0.000 1.043 461 N HN -0.067 nan 8.380 nan 0.000 0.516 462 A N 0.897 123.878 122.820 0.270 0.000 2.437 462 A HA 0.689 5.002 4.320 -0.011 0.000 0.293 462 A C -0.802 176.876 177.584 0.157 0.000 1.038 462 A CA -0.868 51.311 52.037 0.237 0.000 0.708 462 A CB 0.992 20.018 19.000 0.044 0.000 1.251 462 A HN 0.355 nan 8.150 nan 0.000 0.409 463 I N -0.831 119.804 120.570 0.107 0.000 3.095 463 I HA 0.758 4.921 4.170 -0.011 0.000 0.310 463 I C -1.429 174.569 176.117 -0.199 0.000 1.196 463 I CA -1.306 59.960 61.300 -0.057 0.000 0.985 463 I CB 2.180 40.114 38.000 -0.110 0.000 1.250 463 I HN 0.471 nan 8.210 nan 0.000 0.446 464 I N 3.644 124.063 120.570 -0.252 0.000 2.441 464 I HA 0.525 4.688 4.170 -0.011 0.000 0.295 464 I C -0.616 175.232 176.117 -0.447 0.000 0.994 464 I CA -0.627 60.455 61.300 -0.364 0.000 1.144 464 I CB 2.114 39.942 38.000 -0.287 0.000 1.314 464 I HN 0.397 nan 8.210 nan 0.000 0.445 465 I N 5.421 125.589 120.570 -0.671 0.000 2.545 465 I HA 0.307 4.470 4.170 -0.011 0.000 0.292 465 I C -1.258 174.520 176.117 -0.565 0.000 1.040 465 I CA -0.854 60.033 61.300 -0.688 0.000 1.068 465 I CB 2.157 39.576 38.000 -0.969 0.000 1.251 465 I HN 0.444 nan 8.210 nan 0.000 0.424 466 Y N 6.549 126.532 120.300 -0.528 0.000 2.360 466 Y HA 0.580 5.122 4.550 -0.013 0.000 0.337 466 Y C -0.587 175.197 175.900 -0.193 0.000 1.039 466 Y CA -0.247 57.635 58.100 -0.362 0.000 1.109 466 Y CB 1.238 39.414 38.460 -0.474 0.000 1.201 466 Y HN 0.618 nan 8.280 nan 0.000 0.458 467 Q N 2.461 121.733 119.800 -0.880 0.000 2.522 467 Q HA 0.557 4.890 4.340 -0.011 0.000 0.285 467 Q C -1.843 173.753 176.000 -0.673 0.000 0.982 467 Q CA -1.094 54.374 55.803 -0.558 0.000 0.805 467 Q CB 1.973 30.551 28.738 -0.266 0.000 1.457 467 Q HN 0.653 nan 8.270 nan 0.000 0.394 468 T N -1.104 113.173 114.554 -0.462 0.000 2.829 468 T HA 0.508 4.852 4.350 -0.011 0.000 0.280 468 T C -0.574 173.887 174.700 -0.399 0.000 0.999 468 T CA -0.680 61.228 62.100 -0.320 0.000 0.983 468 T CB 1.148 69.938 68.868 -0.130 0.000 0.968 468 T HN 0.537 nan 8.240 nan 0.000 0.446 469 H N 1.553 120.514 119.070 -0.181 0.000 2.479 469 H HA 0.377 4.927 4.556 -0.010 0.000 0.335 469 H C 0.377 175.593 175.328 -0.187 0.000 1.142 469 H CA -0.723 55.196 56.048 -0.215 0.000 1.234 469 H CB 1.464 31.043 29.762 -0.305 0.000 1.503 469 H HN 0.582 nan 8.280 nan 0.000 0.510 470 K N 1.507 121.857 120.400 -0.085 0.000 2.397 470 K HA 0.006 4.319 4.320 -0.011 0.000 0.265 470 K C 0.499 177.030 176.600 -0.115 0.000 0.982 470 K CA 0.125 56.359 56.287 -0.089 0.000 0.931 470 K CB 0.714 33.160 32.500 -0.089 0.000 0.943 470 K HN 0.405 nan 8.250 nan 0.000 0.501 471 R N 2.048 122.500 120.500 -0.080 0.000 4.154 471 R HA -0.016 4.317 4.340 -0.011 0.000 0.186 471 R C 1.219 177.471 176.300 -0.081 0.000 1.750 471 R CA -0.104 55.957 56.100 -0.065 0.000 1.431 471 R CB -0.569 29.728 30.300 -0.006 0.000 1.383 471 R HN 0.479 nan 8.270 nan 0.000 0.788 472 V N -2.137 117.652 119.914 -0.209 0.000 3.078 472 V HA 0.009 4.122 4.120 -0.011 0.000 0.265 472 V C 0.480 176.556 176.094 -0.030 0.000 1.122 472 V CA 0.427 62.611 62.300 -0.192 0.000 1.141 472 V CB -0.354 31.271 31.823 -0.331 0.000 0.735 472 V HN 0.342 nan 8.190 nan 0.000 0.498 473 W N 0.878 122.159 121.300 -0.032 0.000 2.578 473 W HA 0.552 5.206 4.660 -0.010 0.000 0.346 473 W C -2.270 174.234 176.519 -0.025 0.000 1.075 473 W CA -2.804 54.517 57.345 -0.040 0.000 1.233 473 W CB 0.377 29.806 29.460 -0.051 0.000 1.358 473 W HN 0.023 nan 8.180 nan 0.000 0.574 474 P HA 0.309 nan 4.420 nan 0.000 0.230 474 P C -0.496 176.875 177.300 0.117 0.000 1.791 474 P CA 0.543 63.712 63.100 0.114 0.000 1.020 474 P CB -0.057 31.680 31.700 0.062 0.000 1.977 475 A N 0.405 123.317 122.820 0.153 0.000 2.467 475 A HA 0.602 4.915 4.320 -0.011 0.000 0.301 475 A C -0.493 177.177 177.584 0.144 0.000 1.126 475 A CA -0.544 51.584 52.037 0.150 0.000 0.632 475 A CB 0.276 19.373 19.000 0.162 0.000 1.331 475 A HN 0.119 nan 8.150 nan 0.000 0.482 476 S N 0.444 116.225 115.700 0.136 0.000 2.579 476 S HA 0.326 4.789 4.470 -0.011 0.000 0.275 476 S C 0.277 174.946 174.600 0.116 0.000 1.345 476 S CA -0.254 58.012 58.200 0.111 0.000 1.031 476 S CB 0.426 63.688 63.200 0.103 0.000 0.892 476 S HN 0.715 nan 8.310 nan 0.000 0.529 477 Q N 0.743 120.590 119.800 0.079 0.000 2.330 477 Q HA 0.093 4.427 4.340 -0.011 0.000 0.279 477 Q C -0.583 175.460 176.000 0.072 0.000 1.024 477 Q CA 0.107 55.943 55.803 0.055 0.000 0.900 477 Q CB 0.398 29.156 28.738 0.033 0.000 1.221 477 Q HN 0.334 nan 8.270 nan 0.000 0.396 478 R N 2.237 122.767 120.500 0.050 0.000 2.486 478 R HA 0.303 4.636 4.340 -0.011 0.000 0.286 478 R C -0.942 175.385 176.300 0.046 0.000 0.999 478 R CA -0.352 55.788 56.100 0.067 0.000 0.993 478 R CB 0.967 31.295 30.300 0.046 0.000 1.084 478 R HN 0.717 nan 8.270 nan 0.000 0.487 479 D N -0.258 120.174 120.400 0.053 0.000 2.533 479 D HA 0.644 5.277 4.640 -0.011 0.000 0.247 479 D C -1.015 175.293 176.300 0.013 0.000 1.056 479 D CA -0.823 53.157 54.000 -0.034 0.000 1.054 479 D CB 1.219 41.962 40.800 -0.095 0.000 1.400 479 D HN 0.128 nan 8.370 nan 0.000 0.533 480 V N -0.451 119.420 119.914 -0.071 0.000 2.969 480 V HA 0.486 4.599 4.120 -0.011 0.000 0.304 480 V C -1.539 174.588 176.094 0.054 0.000 1.192 480 V CA -0.828 61.509 62.300 0.061 0.000 0.962 480 V CB 2.023 33.917 31.823 0.118 0.000 1.045 480 V HN 0.636 nan 8.190 nan 0.000 0.428 481 L N 5.665 126.985 121.223 0.163 0.000 2.406 481 L HA 0.841 5.174 4.340 -0.011 0.000 0.272 481 L C -1.293 175.654 176.870 0.127 0.000 0.980 481 L CA -0.223 54.691 54.840 0.123 0.000 0.831 481 L CB 1.480 43.646 42.059 0.178 0.000 1.253 481 L HN 0.722 nan 8.230 nan 0.000 0.406 482 Y N 2.970 123.199 120.300 -0.118 0.000 2.544 482 Y HA 0.616 5.159 4.550 -0.012 0.000 0.342 482 Y C -1.536 174.172 175.900 -0.319 0.000 1.062 482 Y CA -1.507 56.473 58.100 -0.200 0.000 1.023 482 Y CB 1.126 39.493 38.460 -0.155 0.000 1.308 482 Y HN 0.592 nan 8.280 nan 0.000 0.457 483 L N 3.036 123.999 121.223 -0.434 0.000 2.349 483 L HA 0.540 4.873 4.340 -0.011 0.000 0.275 483 L C -0.117 176.551 176.870 -0.337 0.000 1.115 483 L CA -0.087 54.411 54.840 -0.570 0.000 0.820 483 L CB 1.083 42.575 42.059 -0.946 0.000 1.135 483 L HN 0.835 nan 8.230 nan 0.000 0.445 484 S N 4.426 120.056 115.700 -0.117 0.000 2.659 484 S HA 0.581 5.044 4.470 -0.011 0.000 0.312 484 S C -1.215 173.626 174.600 0.402 0.000 1.114 484 S CA -0.569 57.737 58.200 0.176 0.000 1.063 484 S CB 1.479 64.770 63.200 0.153 0.000 0.996 484 S HN 0.515 nan 8.310 nan 0.000 0.478 485 V N 6.947 127.077 119.914 0.359 0.000 2.638 485 V HA 0.668 4.781 4.120 -0.011 0.000 0.306 485 V C -0.881 175.256 176.094 0.073 0.000 1.052 485 V CA -0.890 61.550 62.300 0.233 0.000 0.885 485 V CB 1.750 33.700 31.823 0.212 0.000 0.999 485 V HN 0.930 nan 8.190 nan 0.000 0.424 486 I N 7.230 127.624 120.570 -0.292 0.000 2.354 486 I HA 0.655 4.818 4.170 -0.011 0.000 0.292 486 I C -0.362 175.719 176.117 -0.060 0.000 0.989 486 I CA -0.466 60.707 61.300 -0.212 0.000 1.188 486 I CB 0.624 38.330 38.000 -0.491 0.000 1.342 486 I HN 0.678 nan 8.210 nan 0.000 0.457 487 R N 5.842 126.365 120.500 0.038 0.000 2.771 487 R HA 0.425 4.758 4.340 -0.011 0.000 0.274 487 R C -1.393 174.714 176.300 -0.321 0.000 0.987 487 R CA -1.068 54.979 56.100 -0.089 0.000 0.908 487 R CB 2.717 32.988 30.300 -0.049 0.000 1.213 487 R HN 0.520 nan 8.270 nan 0.000 0.468 488 K N 2.644 122.604 120.400 -0.732 0.000 2.182 488 K HA 0.374 4.688 4.320 -0.011 0.000 0.262 488 K C -0.631 175.620 176.600 -0.582 0.000 0.957 488 K CA -0.584 54.998 56.287 -1.176 0.000 0.842 488 K CB 0.876 32.326 32.500 -1.750 0.000 1.099 488 K HN 0.322 nan 8.250 nan 0.000 0.438 489 I N 6.216 126.519 120.570 -0.445 0.000 2.328 489 I HA 0.300 4.463 4.170 -0.011 0.000 0.287 489 I C -2.232 173.753 176.117 -0.220 0.000 1.012 489 I CA -3.126 58.027 61.300 -0.244 0.000 1.195 489 I CB 0.607 38.520 38.000 -0.144 0.000 1.350 489 I HN 0.518 nan 8.210 nan 0.000 0.464 490 P HA 0.159 nan 4.420 nan 0.000 0.269 490 P C -0.285 176.959 177.300 -0.093 0.000 1.215 490 P CA -0.217 62.802 63.100 -0.135 0.000 0.780 490 P CB 0.745 32.382 31.700 -0.104 0.000 0.898 491 A N 2.221 124.999 122.820 -0.070 0.000 2.316 491 A HA 0.267 4.580 4.320 -0.011 0.000 0.284 491 A C 1.269 178.828 177.584 -0.043 0.000 1.115 491 A CA -0.436 51.572 52.037 -0.048 0.000 0.812 491 A CB -0.288 18.691 19.000 -0.034 0.000 1.064 491 A HN 0.621 nan 8.150 nan 0.000 0.489 492 L N 0.722 121.923 121.223 -0.037 0.000 2.109 492 L HA 0.034 4.367 4.340 -0.011 0.000 0.207 492 L C 1.505 178.358 176.870 -0.029 0.000 1.086 492 L CA 1.631 56.450 54.840 -0.033 0.000 0.760 492 L CB -0.301 41.739 42.059 -0.031 0.000 0.910 492 L HN 0.955 nan 8.230 nan 0.000 0.437 493 T N -5.393 109.145 114.554 -0.027 0.000 2.887 493 T HA 0.225 4.568 4.350 -0.011 0.000 0.292 493 T C 0.442 175.126 174.700 -0.027 0.000 1.087 493 T CA -0.777 61.308 62.100 -0.025 0.000 1.009 493 T CB 1.673 70.527 68.868 -0.022 0.000 1.203 493 T HN 0.036 nan 8.240 nan 0.000 0.518 494 E N 0.165 120.349 120.200 -0.028 0.000 2.478 494 E HA -0.027 4.317 4.350 -0.011 0.000 0.198 494 E C 1.331 177.912 176.600 -0.031 0.000 1.046 494 E CA 0.451 56.832 56.400 -0.033 0.000 0.870 494 E CB -0.270 29.408 29.700 -0.036 0.000 0.818 494 E HN 0.648 nan 8.360 nan 0.000 0.527 495 N N 0.772 119.458 118.700 -0.024 0.000 2.512 495 N HA -0.056 4.677 4.740 -0.011 0.000 0.183 495 N C -0.154 175.347 175.510 -0.015 0.000 1.073 495 N CA 0.371 53.409 53.050 -0.019 0.000 0.911 495 N CB 0.292 38.770 38.487 -0.016 0.000 0.964 495 N HN 0.059 nan 8.380 nan 0.000 0.447 496 D N 0.306 120.697 120.400 -0.016 0.000 2.340 496 D HA 0.269 4.903 4.640 -0.011 0.000 0.240 496 D C -2.401 173.898 176.300 -0.002 0.000 1.001 496 D CA -1.552 52.443 54.000 -0.009 0.000 0.888 496 D CB 1.627 42.418 40.800 -0.014 0.000 1.310 496 D HN -0.078 nan 8.370 nan 0.000 0.474 497 P HA 0.120 nan 4.420 nan 0.000 0.275 497 P C -0.225 177.092 177.300 0.028 0.000 1.228 497 P CA -0.197 62.927 63.100 0.040 0.000 0.786 497 P CB 1.192 32.930 31.700 0.064 0.000 0.927 498 E N 0.506 120.733 120.200 0.045 0.000 2.404 498 E HA 0.184 4.527 4.350 -0.011 0.000 0.261 498 E C -0.165 176.450 176.600 0.025 0.000 1.074 498 E CA 0.202 56.603 56.400 0.002 0.000 0.917 498 E CB 0.326 30.027 29.700 0.002 0.000 0.965 498 E HN 0.379 nan 8.360 nan 0.000 0.433 499 T N 1.914 116.419 114.554 -0.081 0.000 2.792 499 T HA 0.284 4.628 4.350 -0.011 0.000 0.280 499 T C -1.076 173.536 174.700 -0.146 0.000 0.990 499 T CA -0.612 61.473 62.100 -0.026 0.000 0.960 499 T CB 0.357 69.210 68.868 -0.024 0.000 0.939 499 T HN 0.305 nan 8.240 nan 0.000 0.439 500 W N 3.018 124.326 121.300 0.014 0.000 2.520 500 W HA 0.754 5.407 4.660 -0.011 0.000 0.323 500 W C -0.177 176.363 176.519 0.035 0.000 1.062 500 W CA -0.758 56.590 57.345 0.005 0.000 1.215 500 W CB 1.021 30.488 29.460 0.011 0.000 1.340 500 W HN 0.485 nan 8.180 nan 0.000 0.516 501 I N 3.024 123.739 120.570 0.242 0.000 2.686 501 I HA 0.568 4.732 4.170 -0.011 0.000 0.295 501 I C -1.495 174.758 176.117 0.228 0.000 1.114 501 I CA -1.013 60.398 61.300 0.185 0.000 1.038 501 I CB 1.587 39.647 38.000 0.101 0.000 1.238 501 I HN 0.046 nan 8.210 nan 0.000 0.420 502 V N 6.551 126.625 119.914 0.267 0.000 2.384 502 V HA 0.384 4.497 4.120 -0.011 0.000 0.287 502 V C -0.500 175.775 176.094 0.302 0.000 1.020 502 V CA -0.479 62.035 62.300 0.358 0.000 0.850 502 V CB 1.189 33.394 31.823 0.638 0.000 0.987 502 V HN 0.779 nan 8.190 nan 0.000 0.436 503 C N 4.393 123.868 119.300 0.292 0.000 2.329 503 C HA 0.494 4.947 4.460 -0.011 0.000 0.329 503 C C 0.443 175.627 174.990 0.323 0.000 1.275 503 C CA -0.885 58.312 59.018 0.298 0.000 1.726 503 C CB 0.105 28.107 27.740 0.437 0.000 2.291 503 C HN 0.903 nan 8.230 nan 0.000 0.514 504 N N 2.105 120.964 118.700 0.266 0.000 2.479 504 N HA 0.672 5.405 4.740 -0.011 0.000 0.261 504 N C -1.108 174.508 175.510 0.177 0.000 0.979 504 N CA -0.346 52.788 53.050 0.139 0.000 0.930 504 N CB 0.993 39.424 38.487 -0.093 0.000 1.172 504 N HN 0.700 nan 8.380 nan 0.000 0.499 505 F N -0.885 119.162 119.950 0.162 0.000 2.588 505 F HA 0.599 5.119 4.527 -0.010 0.000 0.310 505 F C -0.077 175.806 175.800 0.138 0.000 1.082 505 F CA -1.188 56.887 58.000 0.125 0.000 0.929 505 F CB 0.921 39.998 39.000 0.128 0.000 1.254 505 F HN 0.061 nan 8.300 nan 0.000 0.455 506 S N 1.598 117.485 115.700 0.311 0.000 2.549 506 S HA 0.549 5.012 4.470 -0.011 0.000 0.283 506 S C -0.098 174.634 174.600 0.221 0.000 1.320 506 S CA -0.258 58.073 58.200 0.218 0.000 1.058 506 S CB 0.899 64.211 63.200 0.188 0.000 0.882 506 S HN 0.882 nan 8.310 nan 0.000 0.498 507 V N 0.453 120.433 119.914 0.110 0.000 3.167 507 V HA 0.680 4.793 4.120 -0.011 0.000 0.310 507 V C -1.036 175.145 176.094 0.145 0.000 1.207 507 V CA -1.201 61.166 62.300 0.111 0.000 1.059 507 V CB 1.955 33.691 31.823 -0.145 0.000 1.079 507 V HN 0.662 nan 8.190 nan 0.000 0.446 508 D N 0.985 121.509 120.400 0.207 0.000 2.277 508 D HA 0.546 5.180 4.640 -0.011 0.000 0.250 508 D C -0.993 175.455 176.300 0.248 0.000 1.032 508 D CA 0.048 54.167 54.000 0.198 0.000 0.947 508 D CB 1.530 42.431 40.800 0.167 0.000 1.159 508 D HN 0.837 nan 8.370 nan 0.000 0.460 509 H N 0.473 119.603 119.070 0.100 0.000 3.079 509 H HA 0.062 4.611 4.556 -0.011 0.000 0.356 509 H C -0.262 175.098 175.328 0.053 0.000 1.221 509 H CA -0.370 55.729 56.048 0.085 0.000 1.185 509 H CB 2.034 31.826 29.762 0.049 0.000 1.882 509 H HN 0.194 nan 8.280 nan 0.000 0.543 510 D N 1.657 122.059 120.400 0.002 0.000 2.144 510 D HA -0.089 4.544 4.640 -0.011 0.000 0.200 510 D C 1.290 177.693 176.300 0.173 0.000 0.978 510 D CA 1.331 55.369 54.000 0.063 0.000 0.833 510 D CB 0.207 40.988 40.800 -0.031 0.000 0.961 510 D HN 0.357 nan 8.370 nan 0.000 0.470 511 S N -0.425 115.517 115.700 0.404 0.000 2.660 511 S HA 0.263 4.727 4.470 -0.011 0.000 0.223 511 S C 0.886 175.507 174.600 0.036 0.000 0.963 511 S CA 0.202 58.511 58.200 0.182 0.000 0.932 511 S CB 0.431 63.724 63.200 0.155 0.000 0.775 511 S HN 0.292 nan 8.310 nan 0.000 0.531 512 A N 2.130 124.980 122.820 0.050 0.000 3.409 512 A HA 0.558 4.871 4.320 -0.011 0.000 0.282 512 A C -2.958 174.627 177.584 0.001 0.000 1.064 512 A CA -1.251 50.734 52.037 -0.087 0.000 0.889 512 A CB 0.346 19.233 19.000 -0.187 0.000 1.251 512 A HN 0.123 nan 8.150 nan 0.000 0.538 513 P HA 0.247 nan 4.420 nan 0.000 0.273 513 P C 0.191 177.518 177.300 0.045 0.000 1.250 513 P CA -0.399 62.724 63.100 0.038 0.000 0.793 513 P CB 0.483 32.199 31.700 0.026 0.000 1.011 514 L N 1.410 122.672 121.223 0.064 0.000 2.615 514 L HA -0.052 4.282 4.340 -0.011 0.000 0.284 514 L C 1.354 178.261 176.870 0.062 0.000 1.237 514 L CA 0.517 55.404 54.840 0.078 0.000 0.905 514 L CB -0.478 41.625 42.059 0.073 0.000 1.149 514 L HN 0.489 nan 8.230 nan 0.000 0.499 515 N N 2.956 121.707 118.700 0.085 0.000 2.354 515 N HA 0.045 4.778 4.740 -0.011 0.000 0.246 515 N C 0.424 175.973 175.510 0.066 0.000 1.285 515 N CA -0.152 52.942 53.050 0.073 0.000 0.925 515 N CB 0.798 39.358 38.487 0.122 0.000 1.174 515 N HN 0.546 nan 8.380 nan 0.000 0.478 516 N N 1.091 119.823 118.700 0.053 0.000 2.368 516 N HA 0.084 4.817 4.740 -0.011 0.000 0.178 516 N C 0.906 176.447 175.510 0.052 0.000 1.076 516 N CA 0.318 53.396 53.050 0.048 0.000 0.889 516 N CB 0.728 39.236 38.487 0.034 0.000 1.040 516 N HN 0.468 nan 8.380 nan 0.000 0.463 517 R N -0.018 120.516 120.500 0.057 0.000 2.156 517 R HA 0.253 4.586 4.340 -0.011 0.000 0.207 517 R C 0.569 176.912 176.300 0.071 0.000 1.040 517 R CA 0.378 56.513 56.100 0.057 0.000 1.013 517 R CB 0.143 30.473 30.300 0.051 0.000 0.931 517 R HN 0.006 nan 8.270 nan 0.000 0.465 518 C N 1.332 120.685 119.300 0.088 0.000 2.366 518 C HA 0.458 4.911 4.460 -0.011 0.000 0.345 518 C C 0.504 175.557 174.990 0.105 0.000 1.209 518 C CA -1.056 58.021 59.018 0.097 0.000 2.050 518 C CB 1.763 29.572 27.740 0.113 0.000 2.359 518 C HN 0.090 nan 8.230 nan 0.000 0.527 519 V N 3.191 123.170 119.914 0.109 0.000 2.488 519 V HA 0.260 4.373 4.120 -0.011 0.000 0.277 519 V C 0.428 176.598 176.094 0.126 0.000 1.046 519 V CA -0.138 62.233 62.300 0.118 0.000 0.986 519 V CB 0.771 32.673 31.823 0.131 0.000 0.989 519 V HN 0.791 nan 8.190 nan 0.000 0.475 520 R N 4.792 125.367 120.500 0.124 0.000 2.220 520 R HA 0.534 4.867 4.340 -0.011 0.000 0.340 520 R C 0.120 176.496 176.300 0.126 0.000 1.076 520 R CA 0.186 56.363 56.100 0.129 0.000 0.920 520 R CB 0.207 30.587 30.300 0.133 0.000 1.062 520 R HN 0.855 nan 8.270 nan 0.000 0.469 521 A N 4.414 127.310 122.820 0.127 0.000 2.386 521 A HA 0.390 4.703 4.320 -0.011 0.000 0.248 521 A C -0.524 177.128 177.584 0.114 0.000 1.082 521 A CA -0.288 51.828 52.037 0.130 0.000 0.789 521 A CB 0.436 19.512 19.000 0.126 0.000 1.025 521 A HN 0.646 nan 8.150 nan 0.000 0.490 522 K N 1.349 121.815 120.400 0.109 0.000 2.345 522 K HA 0.540 4.854 4.320 -0.011 0.000 0.255 522 K C -0.841 175.816 176.600 0.096 0.000 0.934 522 K CA -0.126 56.225 56.287 0.107 0.000 0.801 522 K CB 1.707 34.270 32.500 0.105 0.000 1.137 522 K HN 0.738 nan 8.250 nan 0.000 0.424 523 I N -0.680 119.947 120.570 0.095 0.000 2.740 523 I HA 0.553 4.716 4.170 -0.011 0.000 0.303 523 I C -0.724 175.472 176.117 0.131 0.000 1.044 523 I CA -0.851 60.495 61.300 0.077 0.000 1.064 523 I CB 2.235 40.229 38.000 -0.011 0.000 1.249 523 I HN 0.289 nan 8.210 nan 0.000 0.433 524 N N 4.136 122.911 118.700 0.125 0.000 2.540 524 N HA 0.590 5.324 4.740 -0.011 0.000 0.275 524 N C -1.926 173.677 175.510 0.154 0.000 1.053 524 N CA -0.341 52.825 53.050 0.193 0.000 0.876 524 N CB 1.845 40.429 38.487 0.162 0.000 1.284 524 N HN 0.601 nan 8.380 nan 0.000 0.518 525 V N 1.271 121.259 119.914 0.123 0.000 2.876 525 V HA 0.970 5.083 4.120 -0.011 0.000 0.312 525 V C -0.610 175.404 176.094 -0.133 0.000 1.085 525 V CA -0.828 61.443 62.300 -0.049 0.000 0.945 525 V CB 1.638 33.443 31.823 -0.031 0.000 1.017 525 V HN 0.813 nan 8.190 nan 0.000 0.428 526 A N 4.265 126.864 122.820 -0.369 0.000 2.455 526 A HA 0.888 5.201 4.320 -0.011 0.000 0.300 526 A C -1.090 176.336 177.584 -0.263 0.000 1.040 526 A CA -0.608 51.209 52.037 -0.367 0.000 0.697 526 A CB 1.752 20.235 19.000 -0.861 0.000 1.265 526 A HN 0.979 nan 8.150 nan 0.000 0.407 527 M N 3.517 123.066 119.600 -0.085 0.000 2.047 527 M HA 0.648 5.121 4.480 -0.011 0.000 0.342 527 M C -1.808 174.504 176.300 0.019 0.000 1.058 527 M CA -0.107 55.149 55.300 -0.073 0.000 0.991 527 M CB -0.118 32.238 32.600 -0.406 0.000 1.474 527 M HN 0.468 nan 8.290 nan 0.000 0.419 528 I N 4.931 125.519 120.570 0.030 0.000 2.362 528 I HA 0.491 4.654 4.170 -0.011 0.000 0.289 528 I C -1.043 175.129 176.117 0.091 0.000 0.994 528 I CA -0.535 60.804 61.300 0.065 0.000 1.158 528 I CB 1.290 39.312 38.000 0.037 0.000 1.315 528 I HN 0.657 nan 8.210 nan 0.000 0.451 529 C N 4.820 124.204 119.300 0.139 0.000 2.547 529 C HA 0.555 5.008 4.460 -0.011 0.000 0.313 529 C C -0.358 174.735 174.990 0.171 0.000 1.191 529 C CA -0.738 58.365 59.018 0.142 0.000 1.474 529 C CB 1.558 29.392 27.740 0.158 0.000 2.081 529 C HN 0.682 nan 8.230 nan 0.000 0.476 530 Q N 0.847 120.724 119.800 0.129 0.000 2.356 530 Q HA 0.518 4.851 4.340 -0.011 0.000 0.270 530 Q C -0.857 175.220 176.000 0.127 0.000 1.058 530 Q CA -0.249 55.636 55.803 0.137 0.000 0.802 530 Q CB 2.384 31.176 28.738 0.089 0.000 1.303 530 Q HN 0.700 nan 8.270 nan 0.000 0.444 531 T N 2.927 117.583 114.554 0.169 0.000 2.771 531 T HA 0.415 4.758 4.350 -0.011 0.000 0.291 531 T C -0.217 174.573 174.700 0.150 0.000 0.954 531 T CA -0.445 61.756 62.100 0.168 0.000 1.045 531 T CB 0.280 69.314 68.868 0.276 0.000 0.917 531 T HN 0.272 nan 8.240 nan 0.000 0.484 532 L N 4.093 125.381 121.223 0.108 0.000 2.307 532 L HA 0.682 5.015 4.340 -0.011 0.000 0.282 532 L C 0.202 177.139 176.870 0.110 0.000 1.051 532 L CA -1.111 53.782 54.840 0.088 0.000 0.804 532 L CB 1.324 43.415 42.059 0.053 0.000 1.197 532 L HN 0.422 nan 8.230 nan 0.000 0.431 533 V N -0.070 119.906 119.914 0.103 0.000 2.628 533 V HA 0.642 4.756 4.120 -0.011 0.000 0.306 533 V C -0.181 175.950 176.094 0.061 0.000 1.045 533 V CA -0.424 61.943 62.300 0.113 0.000 0.905 533 V CB 1.819 33.727 31.823 0.142 0.000 0.997 533 V HN 0.742 nan 8.190 nan 0.000 0.436 534 S N 4.985 120.719 115.700 0.056 0.000 2.389 534 S HA 0.606 5.070 4.470 -0.011 0.000 0.201 534 S C -2.624 171.996 174.600 0.034 0.000 1.422 534 S CA -0.983 57.238 58.200 0.034 0.000 1.216 534 S CB 0.663 63.878 63.200 0.025 0.000 1.130 534 S HN 0.845 nan 8.310 nan 0.000 0.465 535 P HA 0.308 nan 4.420 nan 0.000 0.271 535 P C -2.435 174.876 177.300 0.019 0.000 1.218 535 P CA -1.035 62.082 63.100 0.029 0.000 0.780 535 P CB -0.066 31.647 31.700 0.021 0.000 0.901 536 P HA 0.167 nan 4.420 nan 0.000 0.276 536 P C 0.508 177.813 177.300 0.008 0.000 1.252 536 P CA -0.202 62.905 63.100 0.011 0.000 0.802 536 P CB 1.144 32.850 31.700 0.010 0.000 1.035 537 E N 0.135 120.338 120.200 0.006 0.000 2.216 537 E HA -0.018 4.325 4.350 -0.011 0.000 0.192 537 E C 1.327 177.929 176.600 0.004 0.000 0.988 537 E CA 0.731 57.133 56.400 0.004 0.000 0.834 537 E CB -0.166 29.535 29.700 0.003 0.000 0.772 537 E HN 0.672 nan 8.360 nan 0.000 0.479 538 G N -0.050 108.753 108.800 0.004 0.000 2.975 538 G HA2 -0.010 3.943 3.960 -0.011 0.000 0.159 538 G HA3 -0.010 3.943 3.960 -0.011 0.000 0.159 538 G C 0.515 175.417 174.900 0.004 0.000 1.525 538 G CA -0.206 44.896 45.100 0.003 0.000 1.075 538 G HN 0.168 nan 8.290 nan 0.000 0.574 539 N N 0.208 118.910 118.700 0.003 0.000 2.398 539 N HA 0.039 4.772 4.740 -0.011 0.000 0.188 539 N C -0.164 175.349 175.510 0.005 0.000 1.122 539 N CA -0.006 53.046 53.050 0.004 0.000 0.866 539 N CB 0.299 38.787 38.487 0.003 0.000 0.970 539 N HN 0.361 nan 8.380 nan 0.000 0.462 540 Q N 1.039 120.843 119.800 0.006 0.000 2.259 540 Q HA 0.250 4.583 4.340 -0.011 0.000 0.246 540 Q C -0.493 175.514 176.000 0.012 0.000 0.920 540 Q CA -0.063 55.744 55.803 0.007 0.000 0.895 540 Q CB 1.193 29.935 28.738 0.006 0.000 1.220 540 Q HN 0.098 nan 8.270 nan 0.000 0.439 541 E N 1.100 121.308 120.200 0.013 0.000 2.373 541 E HA 0.164 4.507 4.350 -0.011 0.000 0.263 541 E C -0.387 176.228 176.600 0.026 0.000 1.073 541 E CA -0.429 55.984 56.400 0.021 0.000 0.894 541 E CB 0.708 30.421 29.700 0.021 0.000 1.008 541 E HN 0.438 nan 8.360 nan 0.000 0.420 542 I N 2.388 122.984 120.570 0.042 0.000 2.906 542 I HA -0.172 3.991 4.170 -0.011 0.000 0.302 542 I C 0.841 176.980 176.117 0.037 0.000 1.220 542 I CA 0.686 62.019 61.300 0.056 0.000 1.441 542 I CB -0.146 37.921 38.000 0.111 0.000 1.336 542 I HN 0.450 nan 8.210 nan 0.000 0.565 543 S N 5.605 121.317 115.700 0.019 0.000 2.841 543 S HA 0.510 4.973 4.470 -0.011 0.000 0.318 543 S C 0.688 175.275 174.600 -0.023 0.000 1.127 543 S CA -0.988 57.208 58.200 -0.007 0.000 0.883 543 S CB 1.609 64.801 63.200 -0.013 0.000 1.271 543 S HN 0.588 nan 8.310 nan 0.000 0.567 544 R N 0.219 120.689 120.500 -0.049 0.000 2.280 544 R HA 0.065 4.398 4.340 -0.011 0.000 0.207 544 R C 0.579 176.846 176.300 -0.054 0.000 1.043 544 R CA 0.944 57.001 56.100 -0.072 0.000 1.006 544 R CB -0.334 29.909 30.300 -0.095 0.000 0.885 544 R HN 0.628 nan 8.270 nan 0.000 0.467 545 D N 0.390 120.768 120.400 -0.036 0.000 2.348 545 D HA -0.064 4.569 4.640 -0.011 0.000 0.216 545 D C 0.406 176.698 176.300 -0.014 0.000 0.970 545 D CA 0.933 54.916 54.000 -0.028 0.000 0.889 545 D CB 0.051 40.838 40.800 -0.023 0.000 0.912 545 D HN 0.374 nan 8.370 nan 0.000 0.524 546 N N 0.150 118.849 118.700 -0.003 0.000 2.230 546 N HA 0.154 4.887 4.740 -0.011 0.000 0.202 546 N C 0.285 175.818 175.510 0.037 0.000 1.119 546 N CA -0.055 53.007 53.050 0.020 0.000 0.851 546 N CB 0.784 39.293 38.487 0.037 0.000 0.990 546 N HN 0.270 nan 8.380 nan 0.000 0.497 547 I N -2.656 117.921 120.570 0.012 0.000 2.828 547 I HA 0.679 4.842 4.170 -0.011 0.000 0.302 547 I C -1.550 174.559 176.117 -0.013 0.000 1.101 547 I CA -1.446 59.866 61.300 0.020 0.000 1.031 547 I CB 2.169 40.162 38.000 -0.011 0.000 1.231 547 I HN -0.252 nan 8.210 nan 0.000 0.427 548 L N 5.125 126.349 121.223 0.001 0.000 2.562 548 L HA 0.512 4.845 4.340 -0.011 0.000 0.266 548 L C -1.458 175.406 176.870 -0.010 0.000 0.949 548 L CA -0.110 54.718 54.840 -0.021 0.000 0.879 548 L CB 1.586 43.641 42.059 -0.008 0.000 1.278 548 L HN 0.999 nan 8.230 nan 0.000 0.404 549 C N 5.377 124.651 119.300 -0.044 0.000 2.325 549 C HA 0.554 5.007 4.460 -0.011 0.000 0.347 549 C C -0.113 174.863 174.990 -0.023 0.000 1.263 549 C CA -0.641 58.362 59.018 -0.025 0.000 1.806 549 C CB -0.261 27.445 27.740 -0.057 0.000 2.405 549 C HN 0.716 nan 8.230 nan 0.000 0.537 550 K N 6.835 127.246 120.400 0.018 0.000 2.227 550 K HA 0.513 4.826 4.320 -0.011 0.000 0.280 550 K C -0.527 176.099 176.600 0.044 0.000 1.041 550 K CA 0.084 56.389 56.287 0.030 0.000 0.905 550 K CB 1.151 33.675 32.500 0.039 0.000 1.068 550 K HN 0.691 nan 8.250 nan 0.000 0.470 551 I N 1.895 122.497 120.570 0.054 0.000 2.433 551 I HA 0.217 4.381 4.170 -0.011 0.000 0.292 551 I C -0.057 176.112 176.117 0.086 0.000 1.001 551 I CA -0.675 60.666 61.300 0.069 0.000 1.119 551 I CB 2.151 40.188 38.000 0.062 0.000 1.289 551 I HN 0.318 nan 8.210 nan 0.000 0.438 552 T N 5.153 119.752 114.554 0.076 0.000 2.792 552 T HA 0.359 4.702 4.350 -0.011 0.000 0.280 552 T C -1.145 173.617 174.700 0.104 0.000 0.990 552 T CA -0.401 61.743 62.100 0.073 0.000 0.960 552 T CB 0.829 69.712 68.868 0.024 0.000 0.939 552 T HN 0.379 nan 8.240 nan 0.000 0.439 553 Y N 4.415 124.708 120.300 -0.012 0.000 2.331 553 Y HA 0.585 5.128 4.550 -0.012 0.000 0.334 553 Y C -0.641 175.263 175.900 0.006 0.000 0.960 553 Y CA -1.014 57.073 58.100 -0.023 0.000 1.130 553 Y CB 0.921 39.380 38.460 -0.001 0.000 1.164 553 Y HN 0.515 nan 8.280 nan 0.000 0.458 554 V N 2.829 122.455 119.914 -0.481 0.000 2.555 554 V HA 1.009 5.122 4.120 -0.011 0.000 0.302 554 V C -0.667 175.134 176.094 -0.490 0.000 1.038 554 V CA -0.654 61.456 62.300 -0.318 0.000 0.887 554 V CB 1.142 32.926 31.823 -0.065 0.000 0.991 554 V HN 1.043 nan 8.190 nan 0.000 0.434 555 A N 3.529 126.185 122.820 -0.273 0.000 2.375 555 A HA 0.814 5.128 4.320 -0.011 0.000 0.295 555 A C -0.713 176.860 177.584 -0.017 0.000 1.066 555 A CA -0.696 51.244 52.037 -0.161 0.000 0.722 555 A CB 0.846 19.795 19.000 -0.086 0.000 1.206 555 A HN 0.960 nan 8.150 nan 0.000 0.435 556 N N 0.906 119.628 118.700 0.037 0.000 2.479 556 N HA 0.525 5.259 4.740 -0.011 0.000 0.261 556 N C -1.190 174.364 175.510 0.074 0.000 0.979 556 N CA -0.355 52.728 53.050 0.056 0.000 0.930 556 N CB 2.221 40.743 38.487 0.058 0.000 1.172 556 N HN 0.320 nan 8.380 nan 0.000 0.499 557 V N 2.033 122.003 119.914 0.093 0.000 2.448 557 V HA 0.383 4.496 4.120 -0.011 0.000 0.295 557 V C -0.358 175.796 176.094 0.100 0.000 1.025 557 V CA -0.913 61.460 62.300 0.121 0.000 0.859 557 V CB 1.572 33.516 31.823 0.201 0.000 0.988 557 V HN 0.637 nan 8.190 nan 0.000 0.431 558 N N 6.595 125.350 118.700 0.093 0.000 2.457 558 N HA 0.364 5.097 4.740 -0.011 0.000 0.250 558 N C -1.857 173.716 175.510 0.104 0.000 0.982 558 N CA -2.058 51.032 53.050 0.067 0.000 0.941 558 N CB 2.359 40.883 38.487 0.061 0.000 1.120 558 N HN 0.258 nan 8.380 nan 0.000 0.505 559 P HA 0.090 nan 4.420 nan 0.000 0.226 559 P C 0.546 177.933 177.300 0.145 0.000 1.153 559 P CA 0.865 64.040 63.100 0.125 0.000 0.777 559 P CB 0.188 31.703 31.700 -0.308 0.000 0.794 560 G N -1.943 106.909 108.800 0.088 0.000 2.157 560 G HA2 0.025 3.979 3.960 -0.011 0.000 0.248 560 G HA3 0.025 3.979 3.960 -0.011 0.000 0.248 560 G C 0.408 175.362 174.900 0.090 0.000 0.979 560 G CA -0.215 44.943 45.100 0.097 0.000 0.650 560 G HN 0.799 nan 8.290 nan 0.000 0.529 561 G N -2.421 106.423 108.800 0.073 0.000 2.313 561 G HA2 0.446 4.399 3.960 -0.011 0.000 0.296 561 G HA3 0.446 4.399 3.960 -0.011 0.000 0.296 561 G C -0.920 174.035 174.900 0.092 0.000 1.356 561 G CA 0.041 45.202 45.100 0.102 0.000 0.833 561 G HN 1.088 nan 8.290 nan 0.000 0.552 562 W N 0.840 122.119 121.300 -0.035 0.000 2.170 562 W HA 0.642 5.295 4.660 -0.012 0.000 0.336 562 W C 0.305 176.774 176.519 -0.083 0.000 1.283 562 W CA 1.216 58.522 57.345 -0.065 0.000 1.224 562 W CB 1.241 30.675 29.460 -0.044 0.000 1.132 562 W HN 1.100 nan 8.180 nan 0.000 0.571 563 A N 6.287 128.615 122.820 -0.820 0.000 2.604 563 A HA 0.564 4.877 4.320 -0.011 0.000 0.295 563 A C -2.773 173.899 177.584 -1.520 0.000 1.067 563 A CA -1.483 50.059 52.037 -0.825 0.000 0.683 563 A CB 1.194 19.858 19.000 -0.560 0.000 1.281 563 A HN 0.394 nan 8.150 nan 0.000 0.407 564 P HA 0.255 nan 4.420 nan 0.000 0.267 564 P C 0.864 177.804 177.300 -0.600 0.000 1.205 564 P CA 0.679 63.249 63.100 -0.884 0.000 0.765 564 P CB 1.182 32.712 31.700 -0.283 0.000 0.828 565 A N 4.124 126.652 122.820 -0.487 0.000 1.877 565 A HA -0.187 4.126 4.320 -0.011 0.000 0.216 565 A C 2.273 179.726 177.584 -0.217 0.000 1.186 565 A CA 2.219 54.052 52.037 -0.340 0.000 0.620 565 A CB -1.659 17.210 19.000 -0.218 0.000 0.822 565 A HN 0.625 nan 8.150 nan 0.000 0.443 566 S N -0.073 115.540 115.700 -0.144 0.000 2.380 566 S HA -0.192 4.272 4.470 -0.011 0.000 0.229 566 S C 1.717 176.270 174.600 -0.079 0.000 1.043 566 S CA 1.772 59.922 58.200 -0.083 0.000 1.038 566 S CB -1.113 62.060 63.200 -0.046 0.000 0.872 566 S HN 0.302 nan 8.310 nan 0.000 0.456 567 V N 2.101 121.949 119.914 -0.110 0.000 2.379 567 V HA -0.011 4.102 4.120 -0.011 0.000 0.245 567 V C 2.532 178.579 176.094 -0.079 0.000 1.044 567 V CA 1.382 63.637 62.300 -0.076 0.000 1.036 567 V CB -0.846 30.930 31.823 -0.080 0.000 0.664 567 V HN 0.455 nan 8.190 nan 0.000 0.453 568 L N -0.369 120.726 121.223 -0.214 0.000 2.083 568 L HA -0.145 4.188 4.340 -0.011 0.000 0.209 568 L C 2.802 179.639 176.870 -0.056 0.000 1.083 568 L CA 1.607 56.287 54.840 -0.267 0.000 0.752 568 L CB -0.620 41.105 42.059 -0.558 0.000 0.899 568 L HN 0.294 nan 8.230 nan 0.000 0.433 569 R N -0.058 120.404 120.500 -0.064 0.000 2.090 569 R HA -0.055 4.278 4.340 -0.011 0.000 0.228 569 R C 2.463 178.791 176.300 0.046 0.000 1.110 569 R CA 1.102 57.201 56.100 -0.001 0.000 0.973 569 R CB -0.377 29.904 30.300 -0.031 0.000 0.869 569 R HN 0.305 nan 8.270 nan 0.000 0.440 570 A N 1.010 123.848 122.820 0.030 0.000 1.883 570 A HA -0.135 4.179 4.320 -0.011 0.000 0.217 570 A C 2.379 180.013 177.584 0.085 0.000 1.186 570 A CA 1.533 53.599 52.037 0.048 0.000 0.624 570 A CB -0.660 18.359 19.000 0.032 0.000 0.822 570 A HN 0.102 nan 8.150 nan 0.000 0.444 571 V N -0.159 119.826 119.914 0.119 0.000 2.343 571 V HA -0.252 3.861 4.120 -0.011 0.000 0.247 571 V C 3.062 179.255 176.094 0.165 0.000 1.051 571 V CA 2.005 64.399 62.300 0.157 0.000 1.036 571 V CB -1.277 30.720 31.823 0.289 0.000 0.654 571 V HN 0.634 nan 8.190 nan 0.000 0.451 572 A N -0.608 122.354 122.820 0.236 0.000 1.902 572 A HA -0.261 4.052 4.320 -0.011 0.000 0.217 572 A C 2.348 180.128 177.584 0.327 0.000 1.181 572 A CA 2.101 54.356 52.037 0.364 0.000 0.623 572 A CB -0.510 18.730 19.000 0.401 0.000 0.818 572 A HN 0.483 nan 8.150 nan 0.000 0.443 573 K N -0.858 119.659 120.400 0.194 0.000 2.147 573 K HA -0.154 4.159 4.320 -0.011 0.000 0.205 573 K C 2.360 179.035 176.600 0.125 0.000 1.049 573 K CA 1.399 57.772 56.287 0.143 0.000 0.936 573 K CB -0.114 32.436 32.500 0.084 0.000 0.722 573 K HN 0.476 nan 8.250 nan 0.000 0.446 574 R N 0.249 120.814 120.500 0.107 0.000 2.075 574 R HA -0.053 4.281 4.340 -0.011 0.000 0.220 574 R C 1.581 177.924 176.300 0.072 0.000 1.118 574 R CA 0.945 57.089 56.100 0.074 0.000 0.986 574 R CB 0.175 30.507 30.300 0.053 0.000 0.884 574 R HN 0.086 nan 8.270 nan 0.000 0.439 575 E N -0.134 120.095 120.200 0.049 0.000 2.076 575 E HA -0.121 4.222 4.350 -0.011 0.000 0.190 575 E C 1.920 178.523 176.600 0.004 0.000 0.979 575 E CA 0.953 57.337 56.400 -0.027 0.000 0.807 575 E CB -0.322 29.280 29.700 -0.162 0.000 0.761 575 E HN 0.358 nan 8.360 nan 0.000 0.454 576 Y N 1.100 121.501 120.300 0.168 0.000 2.114 576 Y HA -0.128 4.416 4.550 -0.010 0.000 0.284 576 Y C -0.411 175.576 175.900 0.144 0.000 1.143 576 Y CA 1.647 59.890 58.100 0.238 0.000 1.135 576 Y CB -1.754 36.848 38.460 0.236 0.000 0.980 576 Y HN 0.168 nan 8.280 nan 0.000 0.499 577 P HA -0.189 nan 4.420 nan 0.000 0.217 577 P C 1.340 178.667 177.300 0.044 0.000 1.150 577 P CA 1.781 64.922 63.100 0.069 0.000 0.832 577 P CB -0.043 31.682 31.700 0.042 0.000 0.787 578 K N -0.353 120.098 120.400 0.086 0.000 2.009 578 K HA -0.198 4.115 4.320 -0.011 0.000 0.210 578 K C 2.136 178.817 176.600 0.134 0.000 1.049 578 K CA 1.514 57.854 56.287 0.088 0.000 0.929 578 K CB -0.724 31.827 32.500 0.085 0.000 0.714 578 K HN -0.037 nan 8.250 nan 0.000 0.440 579 F N 1.930 121.914 119.950 0.056 0.000 2.069 579 F HA -0.207 4.314 4.527 -0.011 0.000 0.298 579 F C 1.758 177.625 175.800 0.110 0.000 1.113 579 F CA 1.506 59.567 58.000 0.103 0.000 1.214 579 F CB -0.704 38.332 39.000 0.060 0.000 0.978 579 F HN 0.003 nan 8.300 nan 0.000 0.474 580 L N 0.293 121.095 121.223 -0.701 0.000 2.046 580 L HA -0.222 4.111 4.340 -0.011 0.000 0.208 580 L C 2.648 179.373 176.870 -0.241 0.000 1.077 580 L CA 1.741 56.130 54.840 -0.751 0.000 0.747 580 L CB -0.730 41.047 42.059 -0.470 0.000 0.896 580 L HN 0.142 nan 8.230 nan 0.000 0.432 581 K N -0.368 119.973 120.400 -0.099 0.000 2.002 581 K HA -0.229 4.085 4.320 -0.011 0.000 0.209 581 K C 2.287 178.886 176.600 -0.001 0.000 1.048 581 K CA 1.543 57.824 56.287 -0.010 0.000 0.930 581 K CB -0.206 32.298 32.500 0.007 0.000 0.714 581 K HN 0.186 nan 8.250 nan 0.000 0.438 582 R N 0.323 120.853 120.500 0.050 0.000 2.066 582 R HA -0.151 4.182 4.340 -0.011 0.000 0.232 582 R C 2.276 178.659 176.300 0.139 0.000 1.131 582 R CA 1.386 57.555 56.100 0.115 0.000 0.955 582 R CB -0.377 30.035 30.300 0.187 0.000 0.851 582 R HN 0.134 nan 8.270 nan 0.000 0.432 583 F N 1.949 121.895 119.950 -0.008 0.000 2.069 583 F HA -0.246 4.275 4.527 -0.012 0.000 0.298 583 F C 2.391 178.087 175.800 -0.173 0.000 1.113 583 F CA 2.472 60.379 58.000 -0.154 0.000 1.214 583 F CB -0.847 37.899 39.000 -0.424 0.000 0.978 583 F HN 0.184 nan 8.300 nan 0.000 0.474 584 T N -2.575 111.756 114.554 -0.373 0.000 2.746 584 T HA -0.173 4.170 4.350 -0.011 0.000 0.267 584 T C 2.203 176.667 174.700 -0.392 0.000 1.039 584 T CA 1.551 63.361 62.100 -0.483 0.000 1.142 584 T CB -1.082 67.584 68.868 -0.337 0.000 0.866 584 T HN 0.268 nan 8.240 nan 0.000 0.444 585 S N 0.847 116.416 115.700 -0.218 0.000 2.387 585 S HA -0.102 4.362 4.470 -0.011 0.000 0.230 585 S C 1.594 176.089 174.600 -0.175 0.000 1.035 585 S CA 1.408 59.515 58.200 -0.156 0.000 1.014 585 S CB -0.664 62.502 63.200 -0.055 0.000 0.836 585 S HN 0.712 nan 8.310 nan 0.000 0.466 586 Y N 2.016 122.142 120.300 -0.290 0.000 2.242 586 Y HA -0.094 4.450 4.550 -0.010 0.000 0.291 586 Y C 2.096 177.709 175.900 -0.477 0.000 1.137 586 Y CA 0.944 58.879 58.100 -0.274 0.000 1.181 586 Y CB -0.405 37.975 38.460 -0.134 0.000 0.989 586 Y HN 0.029 nan 8.280 nan 0.000 0.527 587 V N 0.840 120.312 119.914 -0.736 0.000 2.427 587 V HA -0.316 3.797 4.120 -0.011 0.000 0.248 587 V C 2.237 177.927 176.094 -0.674 0.000 1.051 587 V CA 2.198 63.931 62.300 -0.945 0.000 1.048 587 V CB -0.690 30.632 31.823 -0.835 0.000 0.666 587 V HN 0.464 nan 8.190 nan 0.000 0.456 588 Q N -0.302 119.212 119.800 -0.476 0.000 2.020 588 Q HA -0.247 4.087 4.340 -0.011 0.000 0.202 588 Q C 2.348 178.157 176.000 -0.319 0.000 0.982 588 Q CA 1.943 57.543 55.803 -0.338 0.000 0.838 588 Q CB -0.192 28.394 28.738 -0.253 0.000 0.899 588 Q HN 0.689 nan 8.270 nan 0.000 0.423 589 E N 0.414 120.417 120.200 -0.328 0.000 2.033 589 E HA -0.208 4.136 4.350 -0.011 0.000 0.199 589 E C 1.963 178.362 176.600 -0.335 0.000 1.011 589 E CA 1.021 57.250 56.400 -0.284 0.000 0.815 589 E CB 0.080 29.619 29.700 -0.269 0.000 0.755 589 E HN 0.091 nan 8.360 nan 0.000 0.451 590 K N -0.108 119.967 120.400 -0.541 0.000 2.283 590 K HA -0.065 4.249 4.320 -0.011 0.000 0.202 590 K C 2.110 178.530 176.600 -0.301 0.000 1.048 590 K CA 1.443 57.445 56.287 -0.474 0.000 0.948 590 K CB -0.299 31.735 32.500 -0.777 0.000 0.742 590 K HN 0.329 nan 8.250 nan 0.000 0.458 591 T N -2.151 112.204 114.554 -0.332 0.000 3.044 591 T HA 0.302 4.645 4.350 -0.011 0.000 0.250 591 T C 0.861 175.462 174.700 -0.164 0.000 1.081 591 T CA -0.104 61.872 62.100 -0.207 0.000 1.040 591 T CB 0.112 68.846 68.868 -0.222 0.000 0.962 591 T HN 0.053 nan 8.240 nan 0.000 0.506 592 A N 0.951 123.667 122.820 -0.173 0.000 2.522 592 A HA 0.527 4.841 4.320 -0.011 0.000 0.256 592 A C 1.682 179.206 177.584 -0.100 0.000 1.086 592 A CA 0.293 52.250 52.037 -0.133 0.000 0.763 592 A CB -1.171 17.753 19.000 -0.127 0.000 1.024 592 A HN 1.463 nan 8.150 nan 0.000 0.502 593 G N 2.021 110.770 108.800 -0.086 0.000 2.175 593 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.244 593 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.244 593 G C 0.233 175.097 174.900 -0.060 0.000 0.982 593 G CA 0.575 45.636 45.100 -0.065 0.000 0.641 593 G HN 0.814 nan 8.290 nan 0.000 0.527 594 K N 0.866 121.222 120.400 -0.072 0.000 2.118 594 K HA 0.537 4.851 4.320 -0.011 0.000 0.254 594 K C -2.498 174.058 176.600 -0.073 0.000 0.961 594 K CA -1.999 54.248 56.287 -0.065 0.000 0.876 594 K CB 1.399 33.858 32.500 -0.067 0.000 1.077 594 K HN -0.023 nan 8.250 nan 0.000 0.440 595 P HA 0.067 nan 4.420 nan 0.000 0.268 595 P C -0.503 176.738 177.300 -0.099 0.000 1.205 595 P CA 0.012 63.076 63.100 -0.060 0.000 0.771 595 P CB 0.348 32.027 31.700 -0.036 0.000 0.858 596 I N 2.728 123.222 120.570 -0.127 0.000 2.496 596 I HA 0.089 4.253 4.170 -0.011 0.000 0.285 596 I C 0.676 176.644 176.117 -0.247 0.000 1.080 596 I CA 0.007 61.158 61.300 -0.249 0.000 1.404 596 I CB 0.209 37.995 38.000 -0.357 0.000 1.403 596 I HN 0.177 nan 8.210 nan 0.000 0.539 597 L N 7.714 128.755 121.223 -0.304 0.000 2.301 597 L HA 0.444 4.777 4.340 -0.011 0.000 0.278 597 L C -0.532 176.214 176.870 -0.206 0.000 1.022 597 L CA -0.373 54.324 54.840 -0.238 0.000 0.854 597 L CB 0.365 42.208 42.059 -0.361 0.000 1.226 597 L HN 0.453 nan 8.230 nan 0.000 0.429 598 F N 0.000 119.985 119.950 0.059 0.000 2.286 598 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 598 F CA 0.000 58.091 58.000 0.152 0.000 1.383 598 F CB 0.000 39.079 39.000 0.131 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574