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 3d6a_1_C DATA FIRST_RESID 358 DATA SEQUENCE RRGILVIRHG ERVDQVFGKS WLQQCTTADG KYYRPDLNFP RSLPRRSNGI DATA SEQUENCE KDFENDPPLS SCGIFQARLA GEALLDSGVR VTAVFASPAL RCVQTAKHIL DATA SEQUENCE EELKLEKKLK IRVEPGIFEW MKWEASKATL TFLTLEELKE ANFNVDLDYR DATA SEQUENCE PALPRCSLMP AESYDQYVER CAVSMGQIIN TCPQDMGITL IVSHSSALDS DATA SEQUENCE CTRPLLGLPP RECGDFAQLV RKIPSLGMCF CEENREDGKW DLVNPPVKTL DATA SEQUENCE THGANSVFNW RNWIS 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 358 R HA 0.000 nan 4.340 nan 0.000 0.208 358 R C 0.000 176.275 176.300 -0.042 0.000 0.893 358 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 358 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 359 R N 1.602 122.046 120.500 -0.094 0.000 2.484 359 R HA 0.208 4.549 4.340 0.000 0.000 0.293 359 R C -0.278 176.010 176.300 -0.021 0.000 1.023 359 R CA 0.601 56.678 56.100 -0.039 0.000 1.037 359 R CB 0.573 30.827 30.300 -0.076 0.000 0.951 359 R HN 0.695 nan 8.270 nan 0.000 0.418 360 G N 4.181 113.080 108.800 0.165 0.000 2.481 360 G HA2 0.558 4.518 3.960 0.000 0.000 0.315 360 G HA3 0.558 4.518 3.960 0.000 0.000 0.315 360 G C -1.007 174.116 174.900 0.372 0.000 1.231 360 G CA -0.655 44.586 45.100 0.235 0.000 0.968 360 G HN 0.485 nan 8.290 nan 0.000 0.482 361 I N 1.607 122.368 120.570 0.319 0.000 2.439 361 I HA 0.276 4.446 4.170 0.000 0.000 0.285 361 I C -1.178 175.144 176.117 0.341 0.000 1.021 361 I CA -0.594 60.845 61.300 0.232 0.000 1.091 361 I CB 1.735 39.726 38.000 -0.015 0.000 1.242 361 I HN 0.239 nan 8.210 nan 0.000 0.439 362 L N 8.780 130.206 121.223 0.337 0.000 2.295 362 L HA 0.459 4.799 4.340 0.000 0.000 0.281 362 L C -0.505 176.451 176.870 0.144 0.000 1.018 362 L CA -0.393 54.630 54.840 0.304 0.000 0.841 362 L CB 1.400 43.554 42.059 0.159 0.000 1.218 362 L HN 0.242 nan 8.230 nan 0.000 0.424 363 V N 6.724 126.707 119.914 0.116 0.000 2.432 363 V HA 0.447 4.567 4.120 0.000 0.000 0.275 363 V C 0.241 176.362 176.094 0.044 0.000 1.043 363 V CA -0.252 62.085 62.300 0.062 0.000 0.925 363 V CB 1.151 33.001 31.823 0.046 0.000 0.985 363 V HN 0.566 nan 8.190 nan 0.000 0.466 364 I N 4.785 125.369 120.570 0.024 0.000 2.478 364 I HA 0.468 4.638 4.170 0.000 0.000 0.287 364 I C 0.070 176.170 176.117 -0.029 0.000 1.042 364 I CA -0.601 60.696 61.300 -0.005 0.000 1.067 364 I CB 1.856 39.854 38.000 -0.003 0.000 1.233 364 I HN 0.556 nan 8.210 nan 0.000 0.431 365 R N 4.783 125.240 120.500 -0.072 0.000 2.490 365 R HA 0.218 4.558 4.340 0.000 0.000 0.280 365 R C -0.166 176.012 176.300 -0.203 0.000 1.077 365 R CA -0.455 55.547 56.100 -0.164 0.000 1.065 365 R CB 0.635 30.796 30.300 -0.233 0.000 1.003 365 R HN 0.693 nan 8.270 nan 0.000 0.470 366 H N 0.921 119.959 119.070 -0.054 0.000 2.983 366 H HA 0.145 4.701 4.556 0.000 0.000 0.361 366 H C 0.570 175.886 175.328 -0.020 0.000 1.145 366 H CA 0.124 56.148 56.048 -0.039 0.000 1.404 366 H CB 0.181 29.913 29.762 -0.050 0.000 1.356 366 H HN 0.726 nan 8.280 nan 0.000 0.612 367 G N 0.067 108.933 108.800 0.110 0.000 2.653 367 G HA2 0.075 4.035 3.960 0.000 0.000 0.265 367 G HA3 0.075 4.035 3.960 0.000 0.000 0.265 367 G C -0.528 174.456 174.900 0.140 0.000 1.237 367 G CA -0.591 44.546 45.100 0.061 0.000 0.946 367 G HN 0.928 nan 8.290 nan 0.000 0.522 368 E N -0.390 119.851 120.200 0.069 0.000 2.465 368 E HA 0.047 4.397 4.350 0.000 0.000 0.260 368 E C 0.124 176.740 176.600 0.028 0.000 0.980 368 E CA 0.219 56.649 56.400 0.049 0.000 0.927 368 E CB 0.348 30.063 29.700 0.025 0.000 0.934 368 E HN 0.286 nan 8.360 nan 0.000 0.459 369 R N 2.514 123.012 120.500 -0.005 0.000 2.486 369 R HA 0.108 4.448 4.340 0.000 0.000 0.286 369 R C 1.462 177.628 176.300 -0.224 0.000 0.999 369 R CA -0.220 55.815 56.100 -0.108 0.000 0.993 369 R CB 1.148 31.385 30.300 -0.105 0.000 1.084 369 R HN 0.542 nan 8.270 nan 0.000 0.487 370 V N -0.920 118.764 119.914 -0.383 0.000 2.453 370 V HA -0.269 3.851 4.120 0.000 0.000 0.252 370 V C 1.482 177.302 176.094 -0.457 0.000 1.068 370 V CA 2.132 64.126 62.300 -0.511 0.000 1.070 370 V CB -0.603 30.663 31.823 -0.928 0.000 0.664 370 V HN 0.897 nan 8.190 nan 0.000 0.461 371 D N -0.386 119.707 120.400 -0.512 0.000 2.323 371 D HA -0.151 4.489 4.640 0.000 0.000 0.209 371 D C 1.990 178.239 176.300 -0.085 0.000 0.973 371 D CA 0.991 54.852 54.000 -0.231 0.000 0.874 371 D CB -0.353 40.394 40.800 -0.088 0.000 0.930 371 D HN 0.589 nan 8.370 nan 0.000 0.521 372 Q N 0.055 119.777 119.800 -0.130 0.000 2.167 372 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 372 Q C 2.079 177.984 176.000 -0.158 0.000 0.970 372 Q CA 1.085 56.825 55.803 -0.106 0.000 0.855 372 Q CB 0.355 29.038 28.738 -0.092 0.000 0.911 372 Q HN 0.230 nan 8.270 nan 0.000 0.438 373 V N -1.167 118.578 119.914 -0.282 0.000 2.672 373 V HA -0.052 4.068 4.120 0.000 0.000 0.242 373 V C 0.975 176.751 176.094 -0.530 0.000 1.059 373 V CA 1.111 63.106 62.300 -0.509 0.000 1.081 373 V CB -0.021 31.279 31.823 -0.871 0.000 0.752 373 V HN 0.225 nan 8.190 nan 0.000 0.472 374 F N 0.691 120.613 119.950 -0.047 0.000 2.695 374 F HA 0.615 5.142 4.527 0.000 0.000 0.303 374 F C 1.389 177.279 175.800 0.150 0.000 1.091 374 F CA 0.252 58.295 58.000 0.072 0.000 1.300 374 F CB -0.280 38.782 39.000 0.103 0.000 1.071 374 F HN 0.245 nan 8.300 nan 0.000 0.578 375 G N 0.844 109.771 108.800 0.212 0.000 2.828 375 G HA2 -0.286 3.674 3.960 0.000 0.000 0.463 375 G HA3 -0.286 3.674 3.960 0.000 0.000 0.463 375 G C 0.702 175.805 174.900 0.339 0.000 1.394 375 G CA -0.281 44.945 45.100 0.210 0.000 0.862 375 G HN 0.278 nan 8.290 nan 0.000 0.540 376 K N 0.002 120.558 120.400 0.260 0.000 2.280 376 K HA -0.008 4.312 4.320 0.000 0.000 0.202 376 K C 2.645 179.377 176.600 0.220 0.000 1.047 376 K CA 1.653 58.109 56.287 0.282 0.000 0.942 376 K CB -0.122 32.475 32.500 0.160 0.000 0.739 376 K HN 0.754 nan 8.250 nan 0.000 0.457 377 S N 0.954 116.768 115.700 0.189 0.000 2.631 377 S HA -0.033 4.437 4.470 0.000 0.000 0.217 377 S C 1.593 176.253 174.600 0.099 0.000 0.958 377 S CA -0.677 57.575 58.200 0.087 0.000 0.920 377 S CB -0.557 62.696 63.200 0.089 0.000 0.776 377 S HN 0.523 nan 8.310 nan 0.000 0.517 378 W N 0.760 122.167 121.300 0.178 0.000 2.325 378 W HA -0.165 4.495 4.660 0.000 0.000 0.299 378 W C 1.217 177.881 176.519 0.241 0.000 1.215 378 W CA 0.451 57.953 57.345 0.262 0.000 1.244 378 W CB -1.061 28.542 29.460 0.238 0.000 1.140 378 W HN 0.428 nan 8.180 nan 0.000 0.523 379 L N 1.908 122.598 121.223 -0.889 0.000 2.093 379 L HA -0.162 4.178 4.340 0.000 0.000 0.208 379 L C 2.769 179.439 176.870 -0.334 0.000 1.085 379 L CA 2.161 56.468 54.840 -0.888 0.000 0.755 379 L CB -0.965 40.450 42.059 -1.073 0.000 0.904 379 L HN -0.047 nan 8.230 nan 0.000 0.435 380 Q N -0.875 118.797 119.800 -0.214 0.000 2.170 380 Q HA -0.216 4.124 4.340 0.000 0.000 0.203 380 Q C 2.187 178.131 176.000 -0.092 0.000 0.976 380 Q CA 1.775 57.516 55.803 -0.104 0.000 0.858 380 Q CB -0.153 28.554 28.738 -0.052 0.000 0.907 380 Q HN 0.610 nan 8.270 nan 0.000 0.433 381 Q N -1.095 118.646 119.800 -0.099 0.000 2.297 381 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 381 Q C 1.505 177.143 176.000 -0.603 0.000 0.962 381 Q CA 1.248 56.941 55.803 -0.184 0.000 0.879 381 Q CB 0.212 28.921 28.738 -0.048 0.000 0.947 381 Q HN 0.603 nan 8.270 nan 0.000 0.462 382 C N -2.039 116.863 119.300 -0.662 0.000 3.385 382 C HA 0.367 4.828 4.460 0.000 0.000 0.288 382 C C 0.775 175.277 174.990 -0.814 0.000 1.429 382 C CA -0.618 57.688 59.018 -1.186 0.000 1.778 382 C CB -0.831 26.410 27.740 -0.832 0.000 2.503 382 C HN 0.181 nan 8.230 nan 0.000 0.646 383 T N -0.375 113.988 114.554 -0.318 0.000 2.841 383 T HA 0.626 4.976 4.350 0.000 0.000 0.283 383 T C -0.116 174.710 174.700 0.209 0.000 1.000 383 T CA 0.269 62.380 62.100 0.018 0.000 0.977 383 T CB 1.629 70.512 68.868 0.026 0.000 0.979 383 T HN 0.539 nan 8.240 nan 0.000 0.446 384 T N 0.060 114.755 114.554 0.235 0.000 2.849 384 T HA 0.561 4.911 4.350 0.000 0.000 0.284 384 T C 1.968 176.707 174.700 0.065 0.000 1.004 384 T CA -0.291 61.886 62.100 0.129 0.000 1.021 384 T CB 0.660 69.554 68.868 0.043 0.000 1.013 384 T HN 1.020 nan 8.240 nan 0.000 0.527 385 A N 1.137 123.974 122.820 0.029 0.000 1.957 385 A HA -0.203 4.117 4.320 0.000 0.000 0.224 385 A C 1.562 179.159 177.584 0.022 0.000 1.287 385 A CA 2.182 54.229 52.037 0.017 0.000 0.682 385 A CB -0.947 18.054 19.000 0.002 0.000 0.833 385 A HN 0.925 nan 8.150 nan 0.000 0.482 386 D N -1.560 118.855 120.400 0.027 0.000 3.123 386 D HA 0.393 5.033 4.640 0.000 0.000 0.305 386 D C 0.978 177.306 176.300 0.047 0.000 1.373 386 D CA 0.734 54.752 54.000 0.030 0.000 0.889 386 D CB -0.251 40.563 40.800 0.022 0.000 1.070 386 D HN 0.649 nan 8.370 nan 0.000 0.494 387 G N 1.759 110.595 108.800 0.058 0.000 2.168 387 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 387 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 387 G C 0.572 175.539 174.900 0.113 0.000 0.997 387 G CA 0.283 45.430 45.100 0.079 0.000 0.708 387 G HN 0.248 nan 8.290 nan 0.000 0.520 388 K N -0.144 120.326 120.400 0.117 0.000 2.276 388 K HA 0.534 4.854 4.320 0.000 0.000 0.283 388 K C -0.031 176.699 176.600 0.216 0.000 1.044 388 K CA -0.999 55.377 56.287 0.147 0.000 0.944 388 K CB 0.157 32.717 32.500 0.101 0.000 1.012 388 K HN 0.230 nan 8.250 nan 0.000 0.472 389 Y N 5.682 126.038 120.300 0.094 0.000 2.335 389 Y HA 0.281 4.831 4.550 0.000 0.000 0.331 389 Y C -0.904 175.071 175.900 0.124 0.000 1.094 389 Y CA -0.134 58.001 58.100 0.058 0.000 1.253 389 Y CB 0.287 38.765 38.460 0.031 0.000 1.203 389 Y HN 0.606 nan 8.280 nan 0.000 0.508 390 Y N 3.019 122.883 120.300 -0.727 0.000 2.665 390 Y HA 0.681 5.231 4.550 0.000 0.000 0.336 390 Y C -1.178 174.128 175.900 -0.990 0.000 1.085 390 Y CA -2.055 55.637 58.100 -0.681 0.000 1.096 390 Y CB 1.169 39.414 38.460 -0.358 0.000 1.301 390 Y HN 0.524 nan 8.280 nan 0.000 0.493 391 R N 2.499 122.700 120.500 -0.498 0.000 2.335 391 R HA 0.387 4.727 4.340 0.000 0.000 0.302 391 R C -2.218 173.894 176.300 -0.313 0.000 1.147 391 R CA -1.922 53.901 56.100 -0.463 0.000 1.111 391 R CB 0.790 31.000 30.300 -0.151 0.000 1.122 391 R HN 0.645 nan 8.270 nan 0.000 0.557 392 P HA 0.046 nan 4.420 nan 0.000 0.245 392 P C -0.607 176.603 177.300 -0.149 0.000 1.206 392 P CA 0.652 63.569 63.100 -0.305 0.000 0.781 392 P CB 0.516 31.920 31.700 -0.494 0.000 0.994 393 D N -0.662 119.687 120.400 -0.084 0.000 2.717 393 D HA 0.105 4.746 4.640 0.000 0.000 0.223 393 D C 0.925 177.358 176.300 0.221 0.000 1.240 393 D CA -0.516 53.575 54.000 0.151 0.000 0.801 393 D CB 1.637 42.604 40.800 0.278 0.000 1.556 393 D HN -0.258 nan 8.370 nan 0.000 0.462 394 L N 2.181 123.525 121.223 0.200 0.000 2.362 394 L HA -0.087 4.253 4.340 0.000 0.000 0.219 394 L C 1.860 178.851 176.870 0.201 0.000 1.134 394 L CA 0.630 55.569 54.840 0.167 0.000 0.807 394 L CB -0.402 41.724 42.059 0.112 0.000 0.927 394 L HN 0.333 nan 8.230 nan 0.000 0.447 395 N N -0.039 118.833 118.700 0.287 0.000 2.457 395 N HA -0.057 4.683 4.740 0.000 0.000 0.180 395 N C 0.262 175.901 175.510 0.214 0.000 1.050 395 N CA 0.232 53.439 53.050 0.262 0.000 0.906 395 N CB -0.003 38.674 38.487 0.317 0.000 0.968 395 N HN 0.011 nan 8.380 nan 0.000 0.445 396 F N 1.975 121.997 119.950 0.120 0.000 2.529 396 F HA 0.201 4.728 4.527 0.000 0.000 0.365 396 F C -1.431 174.438 175.800 0.116 0.000 1.102 396 F CA -1.851 56.191 58.000 0.071 0.000 1.271 396 F CB 0.235 39.209 39.000 -0.043 0.000 1.120 396 F HN 0.042 nan 8.300 nan 0.000 0.579 397 P HA 0.081 nan 4.420 nan 0.000 0.272 397 P C 0.300 177.766 177.300 0.276 0.000 1.240 397 P CA -0.226 62.991 63.100 0.196 0.000 0.791 397 P CB 0.718 32.475 31.700 0.095 0.000 0.978 398 R N -0.004 120.610 120.500 0.190 0.000 2.148 398 R HA 0.017 4.357 4.340 0.000 0.000 0.227 398 R C 0.712 177.162 176.300 0.251 0.000 1.103 398 R CA 1.169 57.388 56.100 0.199 0.000 0.983 398 R CB -0.184 30.190 30.300 0.123 0.000 0.874 398 R HN 0.688 nan 8.270 nan 0.000 0.451 399 S N -0.787 115.000 115.700 0.146 0.000 2.570 399 S HA 0.444 4.914 4.470 0.000 0.000 0.270 399 S C -0.743 173.723 174.600 -0.225 0.000 1.149 399 S CA -1.093 57.111 58.200 0.007 0.000 0.837 399 S CB 1.700 64.932 63.200 0.054 0.000 1.124 399 S HN 0.003 nan 8.310 nan 0.000 0.465 400 L N 2.177 123.122 121.223 -0.463 0.000 2.307 400 L HA 0.574 4.914 4.340 0.000 0.000 0.282 400 L C -1.931 174.943 176.870 0.007 0.000 1.051 400 L CA -1.920 52.711 54.840 -0.349 0.000 0.804 400 L CB 0.793 42.456 42.059 -0.659 0.000 1.197 400 L HN 0.569 nan 8.230 nan 0.000 0.431 401 P HA 0.186 nan 4.420 nan 0.000 0.272 401 P C -0.788 176.685 177.300 0.289 0.000 1.230 401 P CA -0.494 62.756 63.100 0.249 0.000 0.788 401 P CB 0.696 32.591 31.700 0.325 0.000 0.949 402 R N 1.138 121.749 120.500 0.184 0.000 2.490 402 R HA 0.338 4.678 4.340 0.000 0.000 0.280 402 R C 0.676 177.026 176.300 0.082 0.000 1.077 402 R CA -0.120 56.064 56.100 0.140 0.000 1.065 402 R CB 0.616 30.974 30.300 0.097 0.000 1.003 402 R HN 0.442 nan 8.270 nan 0.000 0.470 403 R N 0.238 120.751 120.500 0.021 0.000 2.740 403 R HA 0.163 4.503 4.340 0.000 0.000 0.282 403 R C 1.054 177.325 176.300 -0.048 0.000 0.969 403 R CA -0.427 55.625 56.100 -0.080 0.000 0.918 403 R CB 1.971 32.108 30.300 -0.272 0.000 1.175 403 R HN 0.833 nan 8.270 nan 0.000 0.464 404 S N 1.519 117.188 115.700 -0.052 0.000 2.351 404 S HA -0.164 4.306 4.470 0.000 0.000 0.220 404 S C 1.020 175.598 174.600 -0.037 0.000 1.035 404 S CA 1.077 59.257 58.200 -0.033 0.000 1.031 404 S CB -0.201 62.980 63.200 -0.032 0.000 0.928 404 S HN 0.585 nan 8.310 nan 0.000 0.433 405 N N 2.542 121.206 118.700 -0.060 0.000 2.362 405 N HA 0.345 5.085 4.740 0.000 0.000 0.211 405 N C 0.892 176.374 175.510 -0.047 0.000 1.170 405 N CA 0.795 53.814 53.050 -0.052 0.000 0.828 405 N CB 0.029 38.478 38.487 -0.063 0.000 1.034 405 N HN 0.748 nan 8.380 nan 0.000 0.475 406 G N 1.240 110.016 108.800 -0.041 0.000 2.795 406 G HA2 -0.254 3.706 3.960 0.000 0.000 0.664 406 G HA3 -0.254 3.706 3.960 0.000 0.000 0.664 406 G C 0.968 175.857 174.900 -0.018 0.000 1.381 406 G CA -0.203 44.892 45.100 -0.008 0.000 0.853 406 G HN 0.247 nan 8.290 nan 0.000 0.545 407 I N -1.795 118.825 120.570 0.083 0.000 2.454 407 I HA -0.059 4.111 4.170 0.000 0.000 0.254 407 I C 2.403 178.618 176.117 0.163 0.000 1.156 407 I CA 2.189 63.632 61.300 0.238 0.000 1.433 407 I CB -0.394 37.771 38.000 0.274 0.000 1.082 407 I HN 0.516 nan 8.210 nan 0.000 0.432 408 K N 1.961 122.391 120.400 0.049 0.000 2.160 408 K HA -0.241 4.079 4.320 0.000 0.000 0.206 408 K C 1.414 178.023 176.600 0.015 0.000 1.047 408 K CA 2.026 58.323 56.287 0.017 0.000 0.930 408 K CB -0.359 32.138 32.500 -0.005 0.000 0.720 408 K HN 0.351 nan 8.250 nan 0.000 0.450 409 D N -0.649 119.722 120.400 -0.049 0.000 2.350 409 D HA -0.080 4.560 4.640 0.000 0.000 0.216 409 D C 1.020 177.283 176.300 -0.062 0.000 0.968 409 D CA 0.625 54.565 54.000 -0.100 0.000 0.894 409 D CB -0.107 40.576 40.800 -0.195 0.000 0.909 409 D HN 0.220 nan 8.370 nan 0.000 0.520 410 F N 1.185 121.208 119.950 0.122 0.000 2.365 410 F HA -0.006 4.521 4.527 0.000 0.000 0.300 410 F C 2.172 178.189 175.800 0.362 0.000 1.090 410 F CA 0.620 58.782 58.000 0.269 0.000 1.408 410 F CB -0.235 38.988 39.000 0.372 0.000 1.060 410 F HN -0.005 nan 8.300 nan 0.000 0.534 411 E N -0.063 120.341 120.200 0.340 0.000 2.085 411 E HA -0.213 4.137 4.350 0.000 0.000 0.194 411 E C 1.410 178.187 176.600 0.294 0.000 0.994 411 E CA 1.280 57.850 56.400 0.282 0.000 0.801 411 E CB -0.172 29.584 29.700 0.094 0.000 0.743 411 E HN 0.354 nan 8.360 nan 0.000 0.453 412 N N 0.361 119.185 118.700 0.207 0.000 2.236 412 N HA -0.030 4.710 4.740 0.000 0.000 0.196 412 N C -0.421 175.216 175.510 0.211 0.000 1.114 412 N CA 0.410 53.565 53.050 0.175 0.000 0.859 412 N CB 0.747 39.292 38.487 0.096 0.000 0.982 412 N HN 0.009 nan 8.380 nan 0.000 0.493 413 D N 0.840 121.390 120.400 0.249 0.000 2.656 413 D HA 0.188 4.828 4.640 0.000 0.000 0.303 413 D C -2.707 173.812 176.300 0.364 0.000 1.199 413 D CA -1.760 52.401 54.000 0.268 0.000 0.797 413 D CB 1.275 42.191 40.800 0.192 0.000 1.170 413 D HN -0.005 nan 8.370 nan 0.000 0.509 414 P HA 0.307 nan 4.420 nan 0.000 0.274 414 P C -2.677 174.691 177.300 0.114 0.000 1.231 414 P CA -1.336 61.926 63.100 0.269 0.000 0.790 414 P CB 0.879 32.580 31.700 0.001 0.000 0.951 415 P HA 0.177 nan 4.420 nan 0.000 0.278 415 P C -0.208 177.033 177.300 -0.098 0.000 1.266 415 P CA -0.544 62.553 63.100 -0.004 0.000 0.807 415 P CB 0.473 32.142 31.700 -0.051 0.000 1.094 416 L N 0.880 122.099 121.223 -0.008 0.000 2.514 416 L HA 0.036 4.376 4.340 0.000 0.000 0.280 416 L C 1.440 178.274 176.870 -0.060 0.000 1.223 416 L CA 0.812 55.647 54.840 -0.008 0.000 0.864 416 L CB -0.732 41.372 42.059 0.074 0.000 1.118 416 L HN 0.538 nan 8.230 nan 0.000 0.494 417 S N 1.648 117.304 115.700 -0.074 0.000 2.617 417 S HA 0.153 4.623 4.470 0.000 0.000 0.259 417 S C 1.334 175.935 174.600 0.003 0.000 1.301 417 S CA -0.036 58.130 58.200 -0.056 0.000 0.984 417 S CB 0.529 63.693 63.200 -0.059 0.000 0.954 417 S HN 0.570 nan 8.310 nan 0.000 0.572 418 S N -0.208 115.513 115.700 0.034 0.000 2.368 418 S HA -0.139 4.331 4.470 0.000 0.000 0.225 418 S C 2.028 176.663 174.600 0.059 0.000 1.030 418 S CA 1.138 59.362 58.200 0.041 0.000 0.999 418 S CB -0.992 62.242 63.200 0.056 0.000 0.844 418 S HN 0.793 nan 8.310 nan 0.000 0.459 419 C N 1.907 121.249 119.300 0.069 0.000 2.429 419 C HA 0.007 4.467 4.460 0.000 0.000 0.277 419 C C 2.898 177.995 174.990 0.177 0.000 1.262 419 C CA 0.886 59.992 59.018 0.146 0.000 1.733 419 C CB -1.667 26.131 27.740 0.097 0.000 2.010 419 C HN 0.656 nan 8.230 nan 0.000 0.483 420 G N 0.485 109.334 108.800 0.080 0.000 2.440 420 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 420 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 420 G C 1.519 176.424 174.900 0.008 0.000 1.154 420 G CA 1.275 46.404 45.100 0.048 0.000 0.767 420 G HN 0.603 nan 8.290 nan 0.000 0.552 421 I N -0.105 120.448 120.570 -0.029 0.000 2.142 421 I HA -0.115 4.055 4.170 0.000 0.000 0.240 421 I C 2.462 178.507 176.117 -0.120 0.000 1.078 421 I CA 1.248 62.432 61.300 -0.193 0.000 1.343 421 I CB -0.367 37.446 38.000 -0.312 0.000 1.046 421 I HN 0.228 nan 8.210 nan 0.000 0.405 422 F N 2.102 121.974 119.950 -0.130 0.000 2.120 422 F HA -0.320 4.207 4.527 0.000 0.000 0.300 422 F C 2.496 178.265 175.800 -0.052 0.000 1.095 422 F CA 1.867 59.812 58.000 -0.092 0.000 1.249 422 F CB -0.661 38.280 39.000 -0.098 0.000 0.995 422 F HN 0.088 nan 8.300 nan 0.000 0.480 423 Q N 0.483 119.965 119.800 -0.529 0.000 2.084 423 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 423 Q C 2.570 178.386 176.000 -0.306 0.000 0.978 423 Q CA 1.665 57.142 55.803 -0.543 0.000 0.844 423 Q CB -0.606 28.011 28.738 -0.203 0.000 0.898 423 Q HN 0.583 nan 8.270 nan 0.000 0.426 424 A N 1.452 124.179 122.820 -0.154 0.000 1.877 424 A HA -0.214 4.106 4.320 0.000 0.000 0.216 424 A C 2.033 179.585 177.584 -0.052 0.000 1.186 424 A CA 1.482 53.488 52.037 -0.051 0.000 0.620 424 A CB -0.458 18.580 19.000 0.063 0.000 0.822 424 A HN 0.216 nan 8.150 nan 0.000 0.443 425 R N -1.251 119.209 120.500 -0.067 0.000 2.096 425 R HA -0.093 4.247 4.340 0.000 0.000 0.235 425 R C 2.059 178.315 176.300 -0.074 0.000 1.127 425 R CA 1.333 57.413 56.100 -0.033 0.000 0.968 425 R CB -0.536 29.758 30.300 -0.009 0.000 0.861 425 R HN 0.461 nan 8.270 nan 0.000 0.440 426 L N 0.658 121.772 121.223 -0.183 0.000 2.093 426 L HA -0.084 4.256 4.340 0.000 0.000 0.208 426 L C 2.259 179.056 176.870 -0.122 0.000 1.085 426 L CA 1.765 56.498 54.840 -0.178 0.000 0.755 426 L CB -0.472 41.361 42.059 -0.377 0.000 0.904 426 L HN 0.124 nan 8.230 nan 0.000 0.435 427 A N -0.884 121.858 122.820 -0.129 0.000 1.897 427 A HA -0.003 4.317 4.320 0.000 0.000 0.215 427 A C 2.334 179.883 177.584 -0.058 0.000 1.181 427 A CA 1.299 53.283 52.037 -0.089 0.000 0.620 427 A CB -1.459 17.489 19.000 -0.086 0.000 0.821 427 A HN 0.483 nan 8.150 nan 0.000 0.443 428 G N -0.315 108.461 108.800 -0.040 0.000 2.446 428 G HA2 -0.296 3.665 3.960 0.000 0.000 0.217 428 G HA3 -0.296 3.665 3.960 0.000 0.000 0.217 428 G C 1.487 176.375 174.900 -0.021 0.000 1.168 428 G CA 1.144 46.232 45.100 -0.020 0.000 0.771 428 G HN 0.668 nan 8.290 nan 0.000 0.551 429 E N 0.539 120.727 120.200 -0.021 0.000 2.110 429 E HA -0.040 4.310 4.350 0.000 0.000 0.193 429 E C 2.683 179.270 176.600 -0.021 0.000 0.988 429 E CA 0.988 57.379 56.400 -0.015 0.000 0.804 429 E CB -0.228 29.468 29.700 -0.007 0.000 0.745 429 E HN 0.357 nan 8.360 nan 0.000 0.458 430 A N 0.925 123.725 122.820 -0.034 0.000 1.929 430 A HA -0.082 4.238 4.320 0.000 0.000 0.216 430 A C 2.175 179.733 177.584 -0.043 0.000 1.176 430 A CA 0.771 52.786 52.037 -0.037 0.000 0.628 430 A CB -0.520 18.452 19.000 -0.048 0.000 0.816 430 A HN 0.297 nan 8.150 nan 0.000 0.444 431 L N -0.989 120.205 121.223 -0.047 0.000 2.046 431 L HA -0.185 4.156 4.340 0.000 0.000 0.208 431 L C 2.543 179.392 176.870 -0.036 0.000 1.077 431 L CA 1.188 55.997 54.840 -0.052 0.000 0.747 431 L CB -0.464 41.565 42.059 -0.050 0.000 0.896 431 L HN 0.479 nan 8.230 nan 0.000 0.432 432 L N 0.013 121.221 121.223 -0.025 0.000 1.994 432 L HA -0.249 4.091 4.340 0.000 0.000 0.208 432 L C 1.992 178.852 176.870 -0.016 0.000 1.071 432 L CA 1.977 56.807 54.840 -0.016 0.000 0.745 432 L CB -0.708 41.345 42.059 -0.010 0.000 0.892 432 L HN 0.196 nan 8.230 nan 0.000 0.431 433 D N -0.730 119.660 120.400 -0.017 0.000 2.228 433 D HA -0.182 4.458 4.640 0.000 0.000 0.203 433 D C 2.417 178.705 176.300 -0.019 0.000 0.988 433 D CA 1.438 55.429 54.000 -0.015 0.000 0.864 433 D CB -0.262 40.530 40.800 -0.014 0.000 0.928 433 D HN 0.605 nan 8.370 nan 0.000 0.469 434 S N -0.984 114.699 115.700 -0.028 0.000 2.453 434 S HA 0.064 4.534 4.470 0.000 0.000 0.231 434 S C 1.934 176.519 174.600 -0.024 0.000 1.005 434 S CA 1.166 59.346 58.200 -0.033 0.000 0.949 434 S CB -0.067 63.099 63.200 -0.056 0.000 0.774 434 S HN 0.359 nan 8.310 nan 0.000 0.510 435 G N 0.660 109.449 108.800 -0.019 0.000 2.179 435 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 435 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 435 G C 0.278 175.173 174.900 -0.008 0.000 0.977 435 G CA 0.322 45.416 45.100 -0.011 0.000 0.641 435 G HN 1.665 nan 8.290 nan 0.000 0.533 436 V N -1.655 118.249 119.914 -0.017 0.000 2.963 436 V HA 0.659 4.779 4.120 0.000 0.000 0.306 436 V C 0.748 176.844 176.094 0.002 0.000 1.077 436 V CA -0.105 62.190 62.300 -0.009 0.000 1.124 436 V CB 1.270 33.071 31.823 -0.036 0.000 0.987 436 V HN 0.515 nan 8.190 nan 0.000 0.487 437 R N 2.821 123.332 120.500 0.019 0.000 2.255 437 R HA 0.622 4.962 4.340 0.000 0.000 0.326 437 R C -1.268 175.054 176.300 0.036 0.000 0.986 437 R CA -0.605 55.509 56.100 0.024 0.000 0.847 437 R CB 1.534 31.850 30.300 0.027 0.000 1.111 437 R HN 0.794 nan 8.270 nan 0.000 0.452 438 V N 4.833 124.763 119.914 0.028 0.000 2.385 438 V HA 0.118 4.238 4.120 0.000 0.000 0.269 438 V C 0.865 176.982 176.094 0.039 0.000 1.043 438 V CA -0.186 62.137 62.300 0.038 0.000 0.906 438 V CB 1.394 33.230 31.823 0.023 0.000 0.995 438 V HN 0.932 nan 8.190 nan 0.000 0.467 439 T N 3.250 117.841 114.554 0.061 0.000 2.939 439 T HA 0.362 4.712 4.350 0.000 0.000 0.254 439 T C 0.573 175.299 174.700 0.043 0.000 1.041 439 T CA 1.137 63.272 62.100 0.059 0.000 1.142 439 T CB 0.341 69.262 68.868 0.088 0.000 0.874 439 T HN 0.842 nan 8.240 nan 0.000 0.452 440 A N 0.147 123.002 122.820 0.058 0.000 2.606 440 A HA 0.696 5.016 4.320 0.000 0.000 0.293 440 A C -1.857 175.730 177.584 0.005 0.000 1.082 440 A CA -0.582 51.456 52.037 0.002 0.000 0.685 440 A CB 1.561 20.606 19.000 0.075 0.000 1.284 440 A HN 0.055 nan 8.150 nan 0.000 0.408 441 V N 1.184 121.000 119.914 -0.163 0.000 2.524 441 V HA 0.540 4.660 4.120 0.000 0.000 0.297 441 V C -1.498 174.418 176.094 -0.297 0.000 1.035 441 V CA -0.219 62.020 62.300 -0.100 0.000 0.867 441 V CB 1.016 32.795 31.823 -0.072 0.000 1.004 441 V HN 0.686 nan 8.190 nan 0.000 0.426 442 F N 2.746 122.635 119.950 -0.102 0.000 2.480 442 F HA 0.888 5.415 4.527 0.000 0.000 0.329 442 F C 0.473 176.221 175.800 -0.088 0.000 1.091 442 F CA -0.585 57.329 58.000 -0.143 0.000 0.972 442 F CB 2.107 41.026 39.000 -0.135 0.000 1.150 442 F HN 0.573 nan 8.300 nan 0.000 0.467 443 A N 1.319 124.178 122.820 0.064 0.000 2.449 443 A HA 0.620 4.940 4.320 0.000 0.000 0.302 443 A C -0.397 177.202 177.584 0.024 0.000 1.048 443 A CA -0.776 51.276 52.037 0.025 0.000 0.708 443 A CB 1.428 20.413 19.000 -0.025 0.000 1.274 443 A HN 0.724 nan 8.150 nan 0.000 0.410 444 S N 2.363 118.080 115.700 0.027 0.000 2.573 444 S HA 0.264 4.734 4.470 0.000 0.000 0.277 444 S C -1.087 173.486 174.600 -0.045 0.000 1.346 444 S CA -0.240 57.996 58.200 0.062 0.000 1.034 444 S CB 0.484 63.769 63.200 0.141 0.000 0.879 444 S HN 0.503 nan 8.310 nan 0.000 0.528 445 P HA 0.086 nan 4.420 nan 0.000 0.226 445 P C 0.344 177.411 177.300 -0.387 0.000 1.153 445 P CA 0.520 63.339 63.100 -0.468 0.000 0.777 445 P CB -0.471 30.610 31.700 -1.032 0.000 0.794 446 A N 0.580 123.345 122.820 -0.091 0.000 2.567 446 A HA -0.018 4.302 4.320 0.000 0.000 0.240 446 A C 1.412 179.034 177.584 0.063 0.000 1.053 446 A CA -0.246 51.912 52.037 0.202 0.000 0.755 446 A CB -0.399 18.872 19.000 0.452 0.000 0.978 446 A HN 0.122 nan 8.150 nan 0.000 0.507 447 L N 3.543 124.822 121.223 0.093 0.000 2.013 447 L HA -0.248 4.093 4.340 0.000 0.000 0.212 447 L C 2.733 179.612 176.870 0.014 0.000 1.073 447 L CA 2.765 57.616 54.840 0.017 0.000 0.753 447 L CB -0.542 41.586 42.059 0.115 0.000 0.890 447 L HN 0.887 nan 8.230 nan 0.000 0.432 448 R N -1.368 119.153 120.500 0.036 0.000 2.170 448 R HA -0.173 4.167 4.340 0.000 0.000 0.242 448 R C 2.038 178.357 176.300 0.032 0.000 1.145 448 R CA 1.739 57.845 56.100 0.010 0.000 0.984 448 R CB -1.712 28.513 30.300 -0.126 0.000 0.869 448 R HN 0.466 nan 8.270 nan 0.000 0.455 449 C N 0.357 119.651 119.300 -0.010 0.000 2.505 449 C HA 0.131 4.591 4.460 0.000 0.000 0.279 449 C C 2.771 177.757 174.990 -0.007 0.000 1.316 449 C CA -0.063 58.948 59.018 -0.012 0.000 1.720 449 C CB -0.163 27.525 27.740 -0.086 0.000 2.050 449 C HN 0.339 nan 8.230 nan 0.000 0.493 450 V N 0.712 120.589 119.914 -0.062 0.000 2.427 450 V HA -0.245 3.875 4.120 0.000 0.000 0.248 450 V C 2.440 178.546 176.094 0.020 0.000 1.051 450 V CA 1.774 64.005 62.300 -0.114 0.000 1.048 450 V CB -0.821 30.797 31.823 -0.341 0.000 0.666 450 V HN 0.594 nan 8.190 nan 0.000 0.456 451 Q N -0.435 119.420 119.800 0.092 0.000 2.084 451 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 451 Q C 2.398 178.544 176.000 0.242 0.000 0.978 451 Q CA 2.137 58.120 55.803 0.302 0.000 0.844 451 Q CB -0.273 28.654 28.738 0.315 0.000 0.898 451 Q HN 0.630 nan 8.270 nan 0.000 0.426 452 T N 0.573 115.237 114.554 0.182 0.000 2.737 452 T HA -0.142 4.208 4.350 0.000 0.000 0.265 452 T C 1.852 176.618 174.700 0.110 0.000 1.038 452 T CA 1.115 63.312 62.100 0.162 0.000 1.144 452 T CB -0.350 68.587 68.868 0.115 0.000 0.866 452 T HN 0.401 nan 8.240 nan 0.000 0.434 453 A N 2.045 124.908 122.820 0.072 0.000 1.873 453 A HA -0.228 4.092 4.320 0.000 0.000 0.218 453 A C 2.223 179.827 177.584 0.033 0.000 1.193 453 A CA 2.254 54.316 52.037 0.043 0.000 0.629 453 A CB -0.670 18.343 19.000 0.022 0.000 0.826 453 A HN 0.494 nan 8.150 nan 0.000 0.447 454 K N -1.338 119.081 120.400 0.033 0.000 2.009 454 K HA -0.249 4.071 4.320 0.000 0.000 0.210 454 K C 1.985 178.508 176.600 -0.129 0.000 1.049 454 K CA 1.782 58.031 56.287 -0.063 0.000 0.929 454 K CB -0.429 32.003 32.500 -0.113 0.000 0.714 454 K HN 0.664 nan 8.250 nan 0.000 0.440 455 H N 0.526 119.625 119.070 0.048 0.000 2.387 455 H HA -0.074 4.482 4.556 0.000 0.000 0.299 455 H C 2.316 177.646 175.328 0.005 0.000 1.090 455 H CA 1.482 57.542 56.048 0.020 0.000 1.332 455 H CB -0.209 29.570 29.762 0.028 0.000 1.386 455 H HN 0.255 nan 8.280 nan 0.000 0.516 456 I N 0.549 121.182 120.570 0.105 0.000 2.142 456 I HA -0.270 3.900 4.170 0.000 0.000 0.240 456 I C 2.464 178.596 176.117 0.025 0.000 1.078 456 I CA 0.984 62.311 61.300 0.045 0.000 1.343 456 I CB -0.257 37.758 38.000 0.026 0.000 1.046 456 I HN 0.099 nan 8.210 nan 0.000 0.405 457 L N 0.185 121.417 121.223 0.014 0.000 2.083 457 L HA -0.222 4.119 4.340 0.000 0.000 0.209 457 L C 2.477 179.346 176.870 -0.001 0.000 1.083 457 L CA 1.392 56.231 54.840 -0.001 0.000 0.752 457 L CB -0.550 41.501 42.059 -0.014 0.000 0.899 457 L HN 0.267 nan 8.230 nan 0.000 0.433 458 E N -0.303 119.900 120.200 0.005 0.000 2.085 458 E HA -0.220 4.130 4.350 0.000 0.000 0.194 458 E C 2.045 178.657 176.600 0.021 0.000 0.994 458 E CA 1.114 57.521 56.400 0.012 0.000 0.801 458 E CB 0.072 29.792 29.700 0.034 0.000 0.743 458 E HN 0.404 nan 8.360 nan 0.000 0.453 459 E N 0.237 120.454 120.200 0.029 0.000 2.299 459 E HA -0.041 4.309 4.350 0.000 0.000 0.193 459 E C 2.020 178.625 176.600 0.007 0.000 0.998 459 E CA 0.295 56.707 56.400 0.020 0.000 0.851 459 E CB 0.087 29.799 29.700 0.020 0.000 0.795 459 E HN 0.305 nan 8.360 nan 0.000 0.492 460 L N 0.409 121.634 121.223 0.004 0.000 2.465 460 L HA -0.051 4.289 4.340 0.000 0.000 0.224 460 L C 0.377 177.246 176.870 -0.001 0.000 1.145 460 L CA 0.417 55.256 54.840 -0.001 0.000 0.834 460 L CB -0.244 41.813 42.059 -0.003 0.000 0.944 460 L HN 0.020 nan 8.230 nan 0.000 0.451 461 K N -0.454 119.947 120.400 0.001 0.000 3.071 461 K HA -0.200 4.120 4.320 0.000 0.000 0.265 461 K C 0.284 176.881 176.600 -0.004 0.000 1.060 461 K CA 0.357 56.643 56.287 -0.001 0.000 0.767 461 K CB -1.419 31.081 32.500 0.000 0.000 1.241 461 K HN 0.291 nan 8.250 nan 0.000 0.486 462 L N 0.008 121.227 121.223 -0.007 0.000 3.069 462 L HA 0.051 4.391 4.340 0.000 0.000 0.271 462 L C 2.013 178.874 176.870 -0.016 0.000 1.201 462 L CA -0.275 54.559 54.840 -0.010 0.000 1.015 462 L CB 0.260 42.314 42.059 -0.008 0.000 1.371 462 L HN 0.272 nan 8.230 nan 0.000 0.574 463 E N 1.100 121.289 120.200 -0.018 0.000 2.285 463 E HA -0.176 4.175 4.350 0.000 0.000 0.194 463 E C 1.243 177.828 176.600 -0.026 0.000 0.997 463 E CA 1.042 57.426 56.400 -0.026 0.000 0.845 463 E CB 0.159 29.837 29.700 -0.037 0.000 0.782 463 E HN 0.405 nan 8.360 nan 0.000 0.491 464 K N 0.665 121.052 120.400 -0.021 0.000 2.186 464 K HA 0.023 4.343 4.320 0.000 0.000 0.202 464 K C 2.287 178.878 176.600 -0.015 0.000 1.052 464 K CA 0.936 57.213 56.287 -0.017 0.000 0.965 464 K CB 0.146 32.638 32.500 -0.014 0.000 0.746 464 K HN -0.002 nan 8.250 nan 0.000 0.457 465 K N 0.704 121.095 120.400 -0.015 0.000 2.098 465 K HA 0.058 4.378 4.320 0.000 0.000 0.203 465 K C 0.071 176.659 176.600 -0.021 0.000 1.051 465 K CA 0.482 56.761 56.287 -0.014 0.000 0.957 465 K CB 0.316 32.810 32.500 -0.010 0.000 0.738 465 K HN -0.016 nan 8.250 nan 0.000 0.447 466 L N 2.486 123.693 121.223 -0.028 0.000 2.296 466 L HA 0.331 4.671 4.340 0.000 0.000 0.286 466 L C -0.557 176.279 176.870 -0.057 0.000 1.023 466 L CA -0.733 54.081 54.840 -0.045 0.000 0.812 466 L CB 1.731 43.763 42.059 -0.046 0.000 1.223 466 L HN -0.023 nan 8.230 nan 0.000 0.421 467 K N 3.403 123.758 120.400 -0.076 0.000 2.172 467 K HA 0.496 4.816 4.320 0.000 0.000 0.276 467 K C -0.502 176.013 176.600 -0.142 0.000 1.013 467 K CA -0.582 55.656 56.287 -0.081 0.000 0.913 467 K CB 1.767 34.228 32.500 -0.066 0.000 1.055 467 K HN 0.440 nan 8.250 nan 0.000 0.461 468 I N 3.809 124.310 120.570 -0.114 0.000 2.471 468 I HA 0.039 4.209 4.170 0.000 0.000 0.286 468 I C 0.354 176.327 176.117 -0.240 0.000 1.079 468 I CA 0.082 61.286 61.300 -0.159 0.000 1.398 468 I CB 0.398 38.358 38.000 -0.068 0.000 1.403 468 I HN 0.310 nan 8.210 nan 0.000 0.530 469 R N 5.938 126.171 120.500 -0.444 0.000 2.215 469 R HA 0.407 4.747 4.340 0.000 0.000 0.337 469 R C -0.956 175.117 176.300 -0.378 0.000 1.010 469 R CA -0.756 54.963 56.100 -0.634 0.000 0.871 469 R CB 1.031 30.457 30.300 -1.456 0.000 1.134 469 R HN 0.354 nan 8.270 nan 0.000 0.477 470 V N 3.017 122.853 119.914 -0.131 0.000 2.521 470 V HA 0.005 4.125 4.120 0.000 0.000 0.286 470 V C 0.400 176.572 176.094 0.129 0.000 1.034 470 V CA 0.212 62.503 62.300 -0.016 0.000 1.045 470 V CB 0.858 32.666 31.823 -0.025 0.000 0.974 470 V HN 0.656 nan 8.190 nan 0.000 0.480 471 E N 7.790 128.067 120.200 0.129 0.000 2.331 471 E HA 0.414 4.764 4.350 0.000 0.000 0.243 471 E C -2.167 174.508 176.600 0.125 0.000 0.925 471 E CA -2.244 54.288 56.400 0.220 0.000 0.760 471 E CB 1.833 31.701 29.700 0.281 0.000 1.254 471 E HN 0.289 nan 8.360 nan 0.000 0.419 472 P HA -0.077 nan 4.420 nan 0.000 0.222 472 P C 1.066 178.456 177.300 0.150 0.000 1.142 472 P CA 1.242 64.371 63.100 0.048 0.000 0.788 472 P CB 0.367 32.088 31.700 0.035 0.000 0.767 473 G N 0.268 109.147 108.800 0.132 0.000 2.509 473 G HA2 -0.164 3.797 3.960 0.000 0.000 0.218 473 G HA3 -0.164 3.797 3.960 0.000 0.000 0.218 473 G C 1.134 176.108 174.900 0.124 0.000 1.124 473 G CA 0.318 45.484 45.100 0.111 0.000 0.776 473 G HN 0.447 nan 8.290 nan 0.000 0.547 474 I N -3.066 117.602 120.570 0.162 0.000 3.914 474 I HA 0.499 4.669 4.170 0.000 0.000 0.333 474 I C 0.341 176.660 176.117 0.336 0.000 1.449 474 I CA -1.117 60.292 61.300 0.181 0.000 1.135 474 I CB -0.017 38.047 38.000 0.107 0.000 1.073 474 I HN -0.117 nan 8.210 nan 0.000 0.401 475 F N 4.161 124.239 119.950 0.213 0.000 2.485 475 F HA 0.214 4.742 4.527 0.000 0.000 0.327 475 F C 1.314 177.299 175.800 0.309 0.000 1.203 475 F CA -0.693 57.471 58.000 0.274 0.000 1.295 475 F CB 0.653 39.750 39.000 0.163 0.000 1.191 475 F HN 0.402 nan 8.300 nan 0.000 0.588 476 E N 2.943 122.444 120.200 -1.164 0.000 2.455 476 E HA -0.125 4.225 4.350 0.000 0.000 0.259 476 E C -0.959 175.444 176.600 -0.328 0.000 1.245 476 E CA -0.584 55.287 56.400 -0.883 0.000 1.013 476 E CB 0.136 29.016 29.700 -1.366 0.000 0.978 476 E HN 0.660 nan 8.360 nan 0.000 0.479 477 W N 2.459 123.398 121.300 -0.602 0.000 2.419 477 W HA 0.161 4.821 4.660 0.000 0.000 0.312 477 W C -0.174 176.187 176.519 -0.262 0.000 1.323 477 W CA -1.249 55.697 57.345 -0.666 0.000 1.293 477 W CB 0.159 28.950 29.460 -1.115 0.000 1.324 477 W HN 0.544 nan 8.180 nan 0.000 0.512 478 M N 6.407 126.083 119.600 0.127 0.000 2.729 478 M HA -0.019 4.461 4.480 0.000 0.000 0.229 478 M C 1.700 177.914 176.300 -0.144 0.000 1.280 478 M CA 0.283 55.608 55.300 0.041 0.000 1.012 478 M CB -0.003 32.725 32.600 0.214 0.000 1.603 478 M HN 0.436 nan 8.290 nan 0.000 0.452 479 K N 0.254 120.283 120.400 -0.618 0.000 2.266 479 K HA 0.010 4.331 4.320 0.000 0.000 0.209 479 K C 1.492 177.763 176.600 -0.548 0.000 1.065 479 K CA 0.664 56.541 56.287 -0.683 0.000 0.946 479 K CB 0.135 31.968 32.500 -1.110 0.000 1.069 479 K HN 0.346 nan 8.250 nan 0.000 0.472 480 W N 3.166 123.909 121.300 -0.929 0.000 2.342 480 W HA -0.080 4.580 4.660 0.000 0.000 0.297 480 W C 0.968 177.308 176.519 -0.299 0.000 1.213 480 W CA 0.589 57.615 57.345 -0.531 0.000 1.251 480 W CB -0.790 28.398 29.460 -0.452 0.000 1.136 480 W HN 0.175 nan 8.180 nan 0.000 0.526 481 E N 1.047 121.221 120.200 -0.043 0.000 2.480 481 E HA 0.093 4.443 4.350 0.000 0.000 0.258 481 E C -0.075 176.530 176.600 0.008 0.000 0.984 481 E CA 0.177 56.571 56.400 -0.009 0.000 0.930 481 E CB 0.744 30.451 29.700 0.012 0.000 0.936 481 E HN -0.021 nan 8.360 nan 0.000 0.466 482 A N 4.311 127.147 122.820 0.027 0.000 3.037 482 A HA 0.297 4.617 4.320 0.000 0.000 0.272 482 A C 0.341 177.950 177.584 0.042 0.000 1.723 482 A CA 0.388 52.443 52.037 0.029 0.000 1.413 482 A CB -0.168 18.853 19.000 0.035 0.000 1.112 482 A HN 0.488 nan 8.150 nan 0.000 0.606 483 S N 0.348 116.067 115.700 0.032 0.000 2.761 483 S HA 0.552 5.022 4.470 0.000 0.000 0.290 483 S C 0.093 174.703 174.600 0.017 0.000 1.222 483 S CA 0.189 58.406 58.200 0.028 0.000 0.954 483 S CB 0.706 63.929 63.200 0.038 0.000 1.281 483 S HN 0.572 nan 8.310 nan 0.000 0.527 484 K N -0.828 119.579 120.400 0.011 0.000 2.792 484 K HA 0.625 4.945 4.320 0.000 0.000 0.250 484 K C 0.045 176.646 176.600 0.001 0.000 1.844 484 K CA 0.507 56.798 56.287 0.007 0.000 1.005 484 K CB 0.080 32.581 32.500 0.002 0.000 2.199 484 K HN 0.595 nan 8.250 nan 0.000 0.360 485 A N 1.619 124.432 122.820 -0.012 0.000 2.701 485 A HA 0.222 4.542 4.320 0.000 0.000 0.297 485 A C -0.052 177.503 177.584 -0.048 0.000 1.197 485 A CA -0.091 51.929 52.037 -0.029 0.000 0.963 485 A CB -0.009 18.977 19.000 -0.024 0.000 1.175 485 A HN 0.445 nan 8.150 nan 0.000 0.531 486 T N -1.656 112.871 114.554 -0.044 0.000 3.308 486 T HA 0.535 4.885 4.350 0.000 0.000 0.270 486 T C -0.230 174.426 174.700 -0.075 0.000 0.992 486 T CA -0.177 61.891 62.100 -0.053 0.000 0.931 486 T CB -0.375 68.477 68.868 -0.027 0.000 1.142 486 T HN 0.218 nan 8.240 nan 0.000 0.525 487 L N 1.829 122.974 121.223 -0.131 0.000 2.325 487 L HA 0.606 4.946 4.340 0.000 0.000 0.281 487 L C -0.931 175.684 176.870 -0.425 0.000 1.004 487 L CA -0.287 54.422 54.840 -0.219 0.000 0.823 487 L CB 1.793 43.742 42.059 -0.183 0.000 1.236 487 L HN 0.241 nan 8.230 nan 0.000 0.415 488 T N 3.726 118.038 114.554 -0.405 0.000 2.881 488 T HA 0.476 4.826 4.350 0.000 0.000 0.291 488 T C -0.485 173.988 174.700 -0.378 0.000 0.990 488 T CA -0.409 61.425 62.100 -0.444 0.000 0.976 488 T CB 0.702 69.430 68.868 -0.232 0.000 0.970 488 T HN 0.094 nan 8.240 nan 0.000 0.438 489 F N 1.492 121.373 119.950 -0.115 0.000 2.403 489 F HA 0.440 4.967 4.527 0.000 0.000 0.320 489 F C 0.954 176.692 175.800 -0.103 0.000 1.176 489 F CA -1.688 56.246 58.000 -0.110 0.000 1.206 489 F CB 0.205 39.128 39.000 -0.129 0.000 1.235 489 F HN 0.278 nan 8.300 nan 0.000 0.565 490 L N 1.491 122.777 121.223 0.106 0.000 2.453 490 L HA 0.170 4.510 4.340 0.000 0.000 0.272 490 L C 0.762 177.656 176.870 0.039 0.000 1.182 490 L CA -0.509 54.343 54.840 0.020 0.000 0.858 490 L CB 0.371 42.413 42.059 -0.028 0.000 1.120 490 L HN 0.789 nan 8.230 nan 0.000 0.474 491 T N -0.295 114.273 114.554 0.024 0.000 2.813 491 T HA 0.210 4.560 4.350 0.000 0.000 0.297 491 T C 1.447 176.156 174.700 0.016 0.000 1.036 491 T CA -0.770 61.346 62.100 0.027 0.000 1.044 491 T CB 0.874 69.755 68.868 0.021 0.000 0.993 491 T HN 0.465 nan 8.240 nan 0.000 0.535 492 L N 0.225 121.460 121.223 0.020 0.000 2.081 492 L HA -0.138 4.202 4.340 0.000 0.000 0.212 492 L C 2.849 179.739 176.870 0.034 0.000 1.080 492 L CA 1.600 56.453 54.840 0.021 0.000 0.754 492 L CB -0.780 41.297 42.059 0.030 0.000 0.893 492 L HN 0.690 nan 8.230 nan 0.000 0.433 493 E N 0.359 120.579 120.200 0.033 0.000 2.051 493 E HA -0.186 4.164 4.350 0.000 0.000 0.192 493 E C 2.089 178.718 176.600 0.047 0.000 0.991 493 E CA 1.122 57.544 56.400 0.037 0.000 0.799 493 E CB -0.183 29.534 29.700 0.028 0.000 0.748 493 E HN 0.456 nan 8.360 nan 0.000 0.449 494 E N 0.423 120.648 120.200 0.042 0.000 2.085 494 E HA -0.188 4.162 4.350 0.000 0.000 0.194 494 E C 2.209 178.865 176.600 0.092 0.000 0.994 494 E CA 0.904 57.337 56.400 0.054 0.000 0.801 494 E CB -0.255 29.464 29.700 0.032 0.000 0.743 494 E HN 0.226 nan 8.360 nan 0.000 0.453 495 L N 0.895 122.162 121.223 0.073 0.000 2.017 495 L HA -0.214 4.126 4.340 0.000 0.000 0.208 495 L C 2.690 179.719 176.870 0.265 0.000 1.073 495 L CA 1.374 56.289 54.840 0.125 0.000 0.745 495 L CB -0.342 41.692 42.059 -0.041 0.000 0.894 495 L HN 0.055 nan 8.230 nan 0.000 0.432 496 K N 0.279 120.768 120.400 0.149 0.000 2.097 496 K HA -0.189 4.131 4.320 0.000 0.000 0.205 496 K C 1.921 178.581 176.600 0.101 0.000 1.050 496 K CA 1.244 57.602 56.287 0.120 0.000 0.938 496 K CB 0.062 32.605 32.500 0.072 0.000 0.718 496 K HN 0.288 nan 8.250 nan 0.000 0.442 497 E N -0.211 120.047 120.200 0.097 0.000 2.085 497 E HA -0.175 4.175 4.350 0.000 0.000 0.194 497 E C 1.422 178.076 176.600 0.091 0.000 0.994 497 E CA 1.187 57.635 56.400 0.079 0.000 0.801 497 E CB -0.087 29.656 29.700 0.072 0.000 0.743 497 E HN 0.420 nan 8.360 nan 0.000 0.453 498 A N 0.523 123.436 122.820 0.156 0.000 2.276 498 A HA 0.030 4.350 4.320 0.000 0.000 0.212 498 A C 0.074 177.659 177.584 0.000 0.000 1.230 498 A CA 0.300 52.431 52.037 0.157 0.000 0.844 498 A CB -0.569 18.631 19.000 0.332 0.000 0.860 498 A HN 0.426 nan 8.150 nan 0.000 0.486 499 N N -2.461 116.239 118.700 -0.000 0.000 2.818 499 N HA -0.158 4.582 4.740 0.000 0.000 0.250 499 N C -1.021 174.333 175.510 -0.261 0.000 1.108 499 N CA 0.447 53.423 53.050 -0.124 0.000 0.745 499 N CB -1.730 36.664 38.487 -0.156 0.000 1.104 499 N HN 0.477 nan 8.380 nan 0.000 0.557 500 F N 0.908 120.845 119.950 -0.022 0.000 2.424 500 F HA 0.250 4.777 4.527 0.000 0.000 0.356 500 F C 1.257 177.037 175.800 -0.034 0.000 1.110 500 F CA -0.865 57.112 58.000 -0.040 0.000 1.161 500 F CB 0.577 39.557 39.000 -0.034 0.000 1.115 500 F HN -0.023 nan 8.300 nan 0.000 0.507 501 N N 3.953 122.704 118.700 0.086 0.000 2.971 501 N HA 0.092 4.832 4.740 0.000 0.000 0.294 501 N C -0.642 174.890 175.510 0.037 0.000 1.210 501 N CA -0.217 52.857 53.050 0.040 0.000 1.157 501 N CB -0.268 38.219 38.487 0.000 0.000 1.450 501 N HN 0.381 nan 8.380 nan 0.000 0.527 502 V N -0.746 119.201 119.914 0.054 0.000 2.953 502 V HA 0.334 4.455 4.120 0.000 0.000 0.304 502 V C 0.597 176.692 176.094 0.001 0.000 1.073 502 V CA -0.929 61.382 62.300 0.017 0.000 1.064 502 V CB 1.225 33.063 31.823 0.025 0.000 1.047 502 V HN 0.243 nan 8.190 nan 0.000 0.478 503 D N 1.836 122.223 120.400 -0.020 0.000 2.441 503 D HA 0.305 4.946 4.640 0.000 0.000 0.221 503 D C 0.974 177.307 176.300 0.055 0.000 1.156 503 D CA -0.015 53.988 54.000 0.004 0.000 0.896 503 D CB 0.903 41.684 40.800 -0.031 0.000 1.028 503 D HN 0.630 nan 8.370 nan 0.000 0.509 504 L N 2.115 123.365 121.223 0.044 0.000 2.265 504 L HA -0.074 4.266 4.340 0.000 0.000 0.215 504 L C 1.367 178.269 176.870 0.054 0.000 1.117 504 L CA 0.786 55.654 54.840 0.047 0.000 0.782 504 L CB 0.061 42.140 42.059 0.033 0.000 0.914 504 L HN 0.276 nan 8.230 nan 0.000 0.441 505 D N -1.595 118.843 120.400 0.063 0.000 2.360 505 D HA -0.035 4.605 4.640 0.000 0.000 0.210 505 D C 0.354 176.699 176.300 0.076 0.000 1.047 505 D CA 0.008 54.041 54.000 0.055 0.000 0.854 505 D CB 0.338 41.163 40.800 0.043 0.000 0.936 505 D HN 0.161 nan 8.370 nan 0.000 0.514 506 Y N 3.326 123.620 120.300 -0.009 0.000 2.544 506 Y HA 0.026 4.576 4.550 0.000 0.000 0.330 506 Y C 0.210 176.121 175.900 0.019 0.000 1.136 506 Y CA -0.320 57.780 58.100 0.000 0.000 1.417 506 Y CB 0.388 38.833 38.460 -0.025 0.000 1.229 506 Y HN -0.297 nan 8.280 nan 0.000 0.532 507 R N 8.060 128.162 120.500 -0.663 0.000 2.198 507 R HA 0.312 4.652 4.340 0.000 0.000 0.339 507 R C -2.733 173.069 176.300 -0.829 0.000 1.020 507 R CA -1.888 53.895 56.100 -0.529 0.000 0.864 507 R CB 0.500 30.634 30.300 -0.278 0.000 1.105 507 R HN 0.515 nan 8.270 nan 0.000 0.463 508 P HA 0.136 nan 4.420 nan 0.000 0.277 508 P C 0.411 177.650 177.300 -0.102 0.000 1.240 508 P CA -0.217 62.755 63.100 -0.213 0.000 0.798 508 P CB 0.890 32.613 31.700 0.038 0.000 0.979 509 A N 2.402 125.226 122.820 0.007 0.000 1.902 509 A HA -0.078 4.242 4.320 0.000 0.000 0.217 509 A C 0.795 178.381 177.584 0.003 0.000 1.181 509 A CA 1.499 53.538 52.037 0.002 0.000 0.623 509 A CB -0.895 18.118 19.000 0.022 0.000 0.818 509 A HN 0.511 nan 8.150 nan 0.000 0.443 510 L N -0.077 121.164 121.223 0.031 0.000 2.356 510 L HA 0.509 4.849 4.340 0.000 0.000 0.277 510 L C -2.758 174.135 176.870 0.040 0.000 0.996 510 L CA -2.307 52.553 54.840 0.033 0.000 0.822 510 L CB 2.118 44.206 42.059 0.049 0.000 1.256 510 L HN -0.101 nan 8.230 nan 0.000 0.413 511 P HA 0.156 nan 4.420 nan 0.000 0.269 511 P C -0.124 177.207 177.300 0.052 0.000 1.209 511 P CA -0.315 62.803 63.100 0.031 0.000 0.776 511 P CB 0.469 32.179 31.700 0.017 0.000 0.876 512 R N 1.825 122.365 120.500 0.066 0.000 2.189 512 R HA -0.084 4.256 4.340 0.000 0.000 0.223 512 R C 0.826 177.173 176.300 0.079 0.000 1.092 512 R CA 1.577 57.743 56.100 0.109 0.000 0.989 512 R CB -1.526 28.884 30.300 0.182 0.000 0.876 512 R HN 0.425 nan 8.270 nan 0.000 0.457 513 C N 0.436 119.763 119.300 0.044 0.000 2.467 513 C HA 0.182 4.642 4.460 0.000 0.000 0.279 513 C C 2.600 177.605 174.990 0.024 0.000 1.347 513 C CA 0.222 59.252 59.018 0.020 0.000 1.748 513 C CB -0.522 27.225 27.740 0.011 0.000 1.977 513 C HN 0.461 nan 8.230 nan 0.000 0.501 514 S N 0.857 116.578 115.700 0.035 0.000 2.406 514 S HA 0.059 4.529 4.470 0.000 0.000 0.228 514 S C 0.747 175.379 174.600 0.054 0.000 1.020 514 S CA 0.371 58.593 58.200 0.036 0.000 0.965 514 S CB -0.347 62.872 63.200 0.031 0.000 0.798 514 S HN 0.454 nan 8.310 nan 0.000 0.488 515 L N 3.514 124.783 121.223 0.077 0.000 2.878 515 L HA -0.028 4.312 4.340 0.000 0.000 0.285 515 L C 0.175 177.105 176.870 0.099 0.000 1.090 515 L CA 1.007 55.917 54.840 0.116 0.000 1.030 515 L CB -1.327 40.818 42.059 0.144 0.000 1.431 515 L HN 0.442 nan 8.230 nan 0.000 0.456 516 M N 7.842 127.502 119.600 0.101 0.000 2.513 516 M HA 0.007 4.487 4.480 0.000 0.000 0.341 516 M C -0.705 175.656 176.300 0.101 0.000 1.689 516 M CA -1.127 54.223 55.300 0.083 0.000 1.202 516 M CB 0.129 32.773 32.600 0.073 0.000 1.996 516 M HN 0.314 nan 8.290 nan 0.000 0.458 517 P HA -0.088 nan 4.420 nan 0.000 0.221 517 P C -0.062 177.285 177.300 0.079 0.000 1.145 517 P CA 1.083 64.224 63.100 0.069 0.000 0.795 517 P CB 0.247 31.966 31.700 0.032 0.000 0.775 518 A N 0.292 123.157 122.820 0.076 0.000 2.402 518 A HA 0.526 4.846 4.320 0.000 0.000 0.291 518 A C -0.494 177.148 177.584 0.097 0.000 1.051 518 A CA -0.617 51.462 52.037 0.070 0.000 0.716 518 A CB 1.317 20.341 19.000 0.039 0.000 1.223 518 A HN 0.115 nan 8.150 nan 0.000 0.425 519 E N 1.239 121.525 120.200 0.143 0.000 2.343 519 E HA 0.717 5.067 4.350 0.000 0.000 0.270 519 E C -0.199 176.596 176.600 0.324 0.000 0.895 519 E CA -0.589 55.937 56.400 0.210 0.000 0.767 519 E CB 1.813 31.667 29.700 0.256 0.000 1.248 519 E HN 0.610 nan 8.360 nan 0.000 0.440 520 S N 1.027 116.890 115.700 0.270 0.000 2.671 520 S HA 0.065 4.535 4.470 0.000 0.000 0.272 520 S C 0.821 175.582 174.600 0.269 0.000 1.174 520 S CA -0.519 57.881 58.200 0.333 0.000 1.004 520 S CB 0.328 63.630 63.200 0.170 0.000 1.077 520 S HN 0.697 nan 8.310 nan 0.000 0.553 521 Y N 0.962 121.236 120.300 -0.043 0.000 2.181 521 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 521 Y C 1.778 177.395 175.900 -0.472 0.000 1.146 521 Y CA 2.259 59.954 58.100 -0.675 0.000 1.164 521 Y CB -0.657 37.450 38.460 -0.590 0.000 0.982 521 Y HN 0.668 nan 8.280 nan 0.000 0.515 522 D N -0.123 120.107 120.400 -0.283 0.000 2.144 522 D HA -0.179 4.461 4.640 0.000 0.000 0.199 522 D C 2.004 178.122 176.300 -0.302 0.000 0.984 522 D CA 1.466 55.277 54.000 -0.315 0.000 0.834 522 D CB -0.235 40.500 40.800 -0.108 0.000 0.955 522 D HN 0.578 nan 8.370 nan 0.000 0.465 523 Q N -0.524 119.163 119.800 -0.188 0.000 2.049 523 Q HA -0.161 4.179 4.340 0.000 0.000 0.198 523 Q C 2.085 177.983 176.000 -0.169 0.000 0.971 523 Q CA 0.848 56.577 55.803 -0.123 0.000 0.833 523 Q CB -0.240 28.492 28.738 -0.010 0.000 0.896 523 Q HN 0.328 nan 8.270 nan 0.000 0.434 524 Y N 1.660 121.735 120.300 -0.374 0.000 2.053 524 Y HA -0.300 4.250 4.550 0.000 0.000 0.277 524 Y C 2.176 177.797 175.900 -0.465 0.000 1.159 524 Y CA 1.857 59.697 58.100 -0.435 0.000 1.125 524 Y CB -0.679 37.300 38.460 -0.803 0.000 0.969 524 Y HN 0.017 nan 8.280 nan 0.000 0.492 525 V N -0.965 118.436 119.914 -0.855 0.000 2.490 525 V HA -0.246 3.874 4.120 0.000 0.000 0.250 525 V C 2.136 177.905 176.094 -0.542 0.000 1.061 525 V CA 2.258 64.054 62.300 -0.840 0.000 1.064 525 V CB -1.066 30.220 31.823 -0.896 0.000 0.670 525 V HN 0.564 nan 8.190 nan 0.000 0.461 526 E N 1.062 121.015 120.200 -0.412 0.000 2.028 526 E HA -0.275 4.075 4.350 0.000 0.000 0.191 526 E C 2.484 178.938 176.600 -0.243 0.000 0.988 526 E CA 1.510 57.746 56.400 -0.273 0.000 0.799 526 E CB -0.198 29.382 29.700 -0.200 0.000 0.755 526 E HN 0.676 nan 8.360 nan 0.000 0.447 527 R N 0.170 120.527 120.500 -0.239 0.000 2.096 527 R HA -0.196 4.144 4.340 0.000 0.000 0.240 527 R C 2.366 178.538 176.300 -0.213 0.000 1.139 527 R CA 2.180 58.173 56.100 -0.178 0.000 0.952 527 R CB -0.769 29.461 30.300 -0.116 0.000 0.854 527 R HN 0.298 nan 8.270 nan 0.000 0.436 528 C N 0.355 119.440 119.300 -0.357 0.000 2.429 528 C HA -0.010 4.450 4.460 0.000 0.000 0.277 528 C C 3.007 177.845 174.990 -0.255 0.000 1.262 528 C CA 0.767 59.584 59.018 -0.335 0.000 1.733 528 C CB -1.140 26.287 27.740 -0.522 0.000 2.010 528 C HN 0.761 nan 8.230 nan 0.000 0.483 529 A N 0.314 122.975 122.820 -0.266 0.000 1.877 529 A HA -0.105 4.215 4.320 0.000 0.000 0.216 529 A C 2.298 179.782 177.584 -0.167 0.000 1.186 529 A CA 2.187 54.098 52.037 -0.211 0.000 0.620 529 A CB -0.845 18.032 19.000 -0.204 0.000 0.822 529 A HN 0.351 nan 8.150 nan 0.000 0.443 530 V N 0.347 120.172 119.914 -0.149 0.000 2.231 530 V HA -0.297 3.823 4.120 0.000 0.000 0.248 530 V C 2.847 178.881 176.094 -0.100 0.000 1.054 530 V CA 2.604 64.838 62.300 -0.109 0.000 1.015 530 V CB -1.013 30.755 31.823 -0.091 0.000 0.638 530 V HN 0.611 nan 8.190 nan 0.000 0.444 531 S N -0.692 114.947 115.700 -0.102 0.000 2.368 531 S HA -0.191 4.279 4.470 0.000 0.000 0.225 531 S C 1.945 176.469 174.600 -0.128 0.000 1.030 531 S CA 1.547 59.696 58.200 -0.084 0.000 0.999 531 S CB -0.365 62.800 63.200 -0.059 0.000 0.844 531 S HN 0.359 nan 8.310 nan 0.000 0.459 532 M N 1.481 120.981 119.600 -0.167 0.000 2.159 532 M HA 0.011 4.491 4.480 0.000 0.000 0.263 532 M C 2.435 178.613 176.300 -0.203 0.000 1.063 532 M CA 1.223 56.391 55.300 -0.219 0.000 1.110 532 M CB -2.147 30.304 32.600 -0.247 0.000 1.374 532 M HN 0.440 nan 8.290 nan 0.000 0.411 533 G N -0.165 108.542 108.800 -0.154 0.000 2.491 533 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 533 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 533 G C 1.406 176.256 174.900 -0.083 0.000 1.180 533 G CA 1.326 46.360 45.100 -0.110 0.000 0.774 533 G HN 0.564 nan 8.290 nan 0.000 0.562 534 Q N 0.071 119.827 119.800 -0.074 0.000 2.030 534 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 534 Q C 2.535 178.506 176.000 -0.049 0.000 0.986 534 Q CA 1.659 57.439 55.803 -0.039 0.000 0.843 534 Q CB -0.332 28.396 28.738 -0.017 0.000 0.904 534 Q HN 0.545 nan 8.270 nan 0.000 0.420 535 I N 0.575 121.057 120.570 -0.148 0.000 2.264 535 I HA -0.272 3.898 4.170 0.000 0.000 0.248 535 I C 1.829 177.826 176.117 -0.200 0.000 1.111 535 I CA 0.672 61.776 61.300 -0.327 0.000 1.382 535 I CB -0.265 37.353 38.000 -0.636 0.000 1.060 535 I HN 0.378 nan 8.210 nan 0.000 0.418 536 I N 0.814 121.299 120.570 -0.141 0.000 2.830 536 I HA -0.179 3.991 4.170 0.000 0.000 0.263 536 I C 1.700 177.842 176.117 0.043 0.000 1.230 536 I CA 1.340 62.620 61.300 -0.033 0.000 1.480 536 I CB -1.262 36.705 38.000 -0.054 0.000 1.095 536 I HN 0.352 nan 8.210 nan 0.000 0.455 537 N N -0.252 118.463 118.700 0.025 0.000 2.415 537 N HA -0.006 4.734 4.740 0.000 0.000 0.174 537 N C 1.750 177.307 175.510 0.080 0.000 1.048 537 N CA 0.589 53.669 53.050 0.050 0.000 0.895 537 N CB -0.165 38.339 38.487 0.030 0.000 1.036 537 N HN 0.189 nan 8.380 nan 0.000 0.449 538 T N 1.192 115.812 114.554 0.110 0.000 2.569 538 T HA -0.136 4.214 4.350 0.000 0.000 0.263 538 T C 1.207 176.021 174.700 0.192 0.000 1.074 538 T CA 0.712 62.929 62.100 0.196 0.000 1.176 538 T CB -0.526 68.567 68.868 0.375 0.000 0.863 538 T HN 0.374 nan 8.240 nan 0.000 0.410 539 C N 4.842 124.270 119.300 0.213 0.000 2.378 539 C HA 0.120 4.580 4.460 0.000 0.000 0.395 539 C C -1.971 173.096 174.990 0.127 0.000 1.476 539 C CA -1.865 57.264 59.018 0.185 0.000 1.541 539 C CB -0.579 27.274 27.740 0.188 0.000 2.524 539 C HN 0.333 nan 8.230 nan 0.000 0.595 540 P HA 0.152 nan 4.420 nan 0.000 0.272 540 P C 0.453 177.796 177.300 0.071 0.000 1.230 540 P CA -0.004 63.142 63.100 0.077 0.000 0.788 540 P CB 0.371 32.109 31.700 0.064 0.000 0.949 541 Q N -0.257 119.575 119.800 0.053 0.000 2.217 541 Q HA -0.151 4.189 4.340 0.000 0.000 0.209 541 Q C 0.007 176.029 176.000 0.036 0.000 0.988 541 Q CA 1.015 56.843 55.803 0.041 0.000 0.878 541 Q CB -0.432 28.321 28.738 0.025 0.000 0.909 541 Q HN 0.550 nan 8.270 nan 0.000 0.424 542 D N 1.029 121.453 120.400 0.039 0.000 2.586 542 D HA -0.096 4.544 4.640 0.000 0.000 0.234 542 D C 1.080 177.408 176.300 0.048 0.000 1.132 542 D CA 0.557 54.579 54.000 0.037 0.000 0.860 542 D CB 0.490 41.312 40.800 0.038 0.000 1.159 542 D HN 0.226 nan 8.370 nan 0.000 0.490 543 M N 1.730 121.353 119.600 0.037 0.000 2.597 543 M HA 0.246 4.726 4.480 0.000 0.000 0.226 543 M C 1.365 177.707 176.300 0.070 0.000 1.392 543 M CA 0.293 55.620 55.300 0.045 0.000 1.234 543 M CB -0.989 31.622 32.600 0.018 0.000 0.876 543 M HN 0.412 nan 8.290 nan 0.000 0.622 544 G N 0.982 109.824 108.800 0.069 0.000 2.601 544 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 544 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 544 G C -0.742 174.236 174.900 0.131 0.000 1.294 544 G CA -0.084 45.068 45.100 0.085 0.000 0.912 544 G HN 0.764 nan 8.290 nan 0.000 0.574 545 I N 0.455 121.106 120.570 0.136 0.000 2.436 545 I HA 0.415 4.585 4.170 0.000 0.000 0.289 545 I C 0.214 176.433 176.117 0.170 0.000 1.010 545 I CA -0.574 60.840 61.300 0.191 0.000 1.098 545 I CB 2.344 40.451 38.000 0.179 0.000 1.266 545 I HN 0.495 nan 8.210 nan 0.000 0.434 546 T N 6.809 121.487 114.554 0.207 0.000 2.771 546 T HA 0.417 4.767 4.350 0.000 0.000 0.291 546 T C -0.232 174.579 174.700 0.186 0.000 0.954 546 T CA -0.421 61.802 62.100 0.206 0.000 1.045 546 T CB 0.630 69.633 68.868 0.227 0.000 0.917 546 T HN 0.071 nan 8.240 nan 0.000 0.484 547 L N 4.531 125.853 121.223 0.164 0.000 2.305 547 L HA 0.431 4.771 4.340 0.000 0.000 0.281 547 L C -0.040 176.923 176.870 0.155 0.000 1.085 547 L CA -0.323 54.593 54.840 0.127 0.000 0.813 547 L CB 0.741 42.846 42.059 0.078 0.000 1.157 547 L HN 0.552 nan 8.230 nan 0.000 0.436 548 I N 5.034 125.667 120.570 0.105 0.000 2.464 548 I HA 0.232 4.402 4.170 0.000 0.000 0.277 548 I C -0.406 175.745 176.117 0.058 0.000 1.040 548 I CA -0.414 60.937 61.300 0.085 0.000 1.153 548 I CB 1.421 39.434 38.000 0.022 0.000 1.274 548 I HN 0.100 nan 8.210 nan 0.000 0.469 549 V N 5.546 125.493 119.914 0.055 0.000 2.368 549 V HA 0.500 4.620 4.120 0.000 0.000 0.266 549 V C 0.508 176.595 176.094 -0.012 0.000 1.045 549 V CA 0.217 62.530 62.300 0.022 0.000 0.899 549 V CB 1.108 32.944 31.823 0.022 0.000 1.006 549 V HN 0.885 nan 8.190 nan 0.000 0.470 550 S N 3.052 118.727 115.700 -0.042 0.000 3.629 550 S HA 0.563 5.033 4.470 0.000 0.000 0.319 550 S C -0.816 173.658 174.600 -0.209 0.000 1.149 550 S CA -0.596 57.528 58.200 -0.127 0.000 1.099 550 S CB 1.206 64.432 63.200 0.044 0.000 1.433 550 S HN 0.775 nan 8.310 nan 0.000 0.736 551 H N 0.686 119.868 119.070 0.186 0.000 2.630 551 H HA 0.381 4.938 4.556 0.000 0.000 0.343 551 H C 1.339 176.750 175.328 0.139 0.000 1.232 551 H CA 0.214 56.392 56.048 0.217 0.000 1.294 551 H CB 1.087 30.965 29.762 0.193 0.000 1.746 551 H HN 0.644 nan 8.280 nan 0.000 0.593 552 S N 0.096 115.935 115.700 0.232 0.000 2.383 552 S HA -0.199 4.271 4.470 0.000 0.000 0.227 552 S C 2.060 176.764 174.600 0.173 0.000 1.026 552 S CA 1.331 59.595 58.200 0.108 0.000 0.981 552 S CB -0.558 62.655 63.200 0.020 0.000 0.818 552 S HN 0.660 nan 8.310 nan 0.000 0.472 553 S N 2.813 118.712 115.700 0.332 0.000 2.400 553 S HA 0.055 4.525 4.470 0.000 0.000 0.232 553 S C 2.048 176.955 174.600 0.510 0.000 1.025 553 S CA 0.826 59.326 58.200 0.499 0.000 0.993 553 S CB -0.962 62.705 63.200 0.778 0.000 0.808 553 S HN 0.812 nan 8.310 nan 0.000 0.478 554 A N 1.493 124.552 122.820 0.398 0.000 2.019 554 A HA 0.143 4.463 4.320 0.000 0.000 0.219 554 A C 2.064 179.747 177.584 0.165 0.000 1.164 554 A CA 1.166 53.367 52.037 0.273 0.000 0.644 554 A CB -0.749 18.383 19.000 0.221 0.000 0.805 554 A HN 0.476 nan 8.150 nan 0.000 0.449 555 L N -0.554 120.753 121.223 0.139 0.000 2.353 555 L HA -0.125 4.215 4.340 0.000 0.000 0.220 555 L C 1.876 178.802 176.870 0.094 0.000 1.133 555 L CA 2.047 56.938 54.840 0.085 0.000 0.798 555 L CB -0.374 41.716 42.059 0.051 0.000 0.922 555 L HN 0.468 nan 8.230 nan 0.000 0.445 556 D N -1.992 118.506 120.400 0.165 0.000 2.490 556 D HA -0.056 4.585 4.640 0.000 0.000 0.244 556 D C 2.248 178.658 176.300 0.183 0.000 0.979 556 D CA 0.984 55.106 54.000 0.203 0.000 0.924 556 D CB 0.161 41.152 40.800 0.318 0.000 1.075 556 D HN 0.173 nan 8.370 nan 0.000 0.488 557 S N -1.009 114.836 115.700 0.242 0.000 2.453 557 S HA -0.086 4.385 4.470 0.000 0.000 0.231 557 S C 1.840 176.373 174.600 -0.112 0.000 1.005 557 S CA 0.569 58.769 58.200 -0.001 0.000 0.949 557 S CB -0.567 62.552 63.200 -0.134 0.000 0.774 557 S HN 0.360 nan 8.310 nan 0.000 0.510 558 C N 2.008 121.279 119.300 -0.049 0.000 2.791 558 C HA 0.341 4.801 4.460 0.000 0.000 0.270 558 C C 2.622 177.533 174.990 -0.132 0.000 1.257 558 C CA 0.350 59.304 59.018 -0.107 0.000 1.699 558 C CB -1.121 26.576 27.740 -0.073 0.000 1.904 558 C HN 0.885 nan 8.230 nan 0.000 0.603 559 T N -2.262 112.242 114.554 -0.084 0.000 3.056 559 T HA 0.073 4.424 4.350 0.000 0.000 0.243 559 T C 1.851 176.495 174.700 -0.093 0.000 0.995 559 T CA 0.034 62.075 62.100 -0.098 0.000 1.091 559 T CB -0.247 68.599 68.868 -0.037 0.000 0.990 559 T HN 0.328 nan 8.240 nan 0.000 0.464 560 R N 1.983 122.451 120.500 -0.054 0.000 2.103 560 R HA -0.015 4.325 4.340 0.000 0.000 0.242 560 R C -0.639 175.611 176.300 -0.084 0.000 1.142 560 R CA 2.004 58.076 56.100 -0.045 0.000 0.960 560 R CB -1.466 28.825 30.300 -0.015 0.000 0.858 560 R HN 0.401 nan 8.270 nan 0.000 0.439 561 P HA -0.138 nan 4.420 nan 0.000 0.217 561 P C 1.213 178.413 177.300 -0.167 0.000 1.150 561 P CA 1.165 64.178 63.100 -0.146 0.000 0.832 561 P CB -0.038 31.554 31.700 -0.180 0.000 0.787 562 L N -1.378 119.698 121.223 -0.244 0.000 2.141 562 L HA -0.104 4.236 4.340 0.000 0.000 0.209 562 L C 1.956 178.739 176.870 -0.145 0.000 1.094 562 L CA 1.199 55.811 54.840 -0.379 0.000 0.763 562 L CB -0.684 40.976 42.059 -0.665 0.000 0.908 562 L HN -0.024 nan 8.230 nan 0.000 0.437 563 L N -0.352 120.832 121.223 -0.066 0.000 2.645 563 L HA 0.145 4.485 4.340 0.000 0.000 0.235 563 L C 1.398 178.278 176.870 0.017 0.000 1.150 563 L CA 0.293 55.146 54.840 0.022 0.000 0.911 563 L CB -0.631 41.437 42.059 0.014 0.000 1.077 563 L HN 0.410 nan 8.230 nan 0.000 0.438 564 G N 0.910 109.706 108.800 -0.007 0.000 2.233 564 G HA2 -0.301 3.659 3.960 0.000 0.000 0.270 564 G HA3 -0.301 3.659 3.960 0.000 0.000 0.270 564 G C 0.116 175.007 174.900 -0.014 0.000 1.011 564 G CA 0.229 45.324 45.100 -0.008 0.000 0.762 564 G HN 0.308 nan 8.290 nan 0.000 0.511 565 L N 1.146 122.356 121.223 -0.022 0.000 2.322 565 L HA 0.512 4.852 4.340 0.000 0.000 0.279 565 L C -1.241 175.612 176.870 -0.029 0.000 1.036 565 L CA -2.323 52.508 54.840 -0.015 0.000 0.807 565 L CB 1.546 43.604 42.059 -0.003 0.000 1.226 565 L HN -0.030 nan 8.230 nan 0.000 0.433 566 P HA 0.236 nan 4.420 nan 0.000 0.274 566 P C -2.694 174.592 177.300 -0.023 0.000 1.246 566 P CA -1.442 61.639 63.100 -0.031 0.000 0.795 566 P CB -0.257 31.433 31.700 -0.018 0.000 1.006 567 P HA 0.181 nan 4.420 nan 0.000 0.272 567 P C 0.004 177.351 177.300 0.078 0.000 1.223 567 P CA -0.008 63.085 63.100 -0.012 0.000 0.784 567 P CB 0.733 32.372 31.700 -0.103 0.000 0.923 568 R N 0.524 121.115 120.500 0.152 0.000 2.679 568 R HA 0.149 4.489 4.340 0.000 0.000 0.269 568 R C 0.740 177.091 176.300 0.085 0.000 1.076 568 R CA -0.480 55.704 56.100 0.140 0.000 1.160 568 R CB 0.276 30.702 30.300 0.210 0.000 1.054 568 R HN 0.542 nan 8.270 nan 0.000 0.507 569 E N 0.811 121.023 120.200 0.021 0.000 2.414 569 E HA -0.130 4.220 4.350 0.000 0.000 0.263 569 E C 0.672 177.159 176.600 -0.188 0.000 1.000 569 E CA -0.312 56.051 56.400 -0.061 0.000 0.914 569 E CB 0.756 30.442 29.700 -0.023 0.000 0.948 569 E HN 0.614 nan 8.360 nan 0.000 0.444 570 C N 4.004 123.051 119.300 -0.422 0.000 2.403 570 C HA -0.120 4.340 4.460 0.000 0.000 0.277 570 C C 2.250 177.138 174.990 -0.170 0.000 1.248 570 C CA 1.450 60.062 59.018 -0.677 0.000 1.762 570 C CB -1.356 25.995 27.740 -0.648 0.000 2.014 570 C HN 0.929 nan 8.230 nan 0.000 0.486 571 G N -0.643 108.123 108.800 -0.057 0.000 2.402 571 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 571 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 571 G C 1.327 176.270 174.900 0.071 0.000 1.162 571 G CA 1.286 46.410 45.100 0.041 0.000 0.777 571 G HN 0.630 nan 8.290 nan 0.000 0.539 572 D N -0.268 120.165 120.400 0.054 0.000 2.117 572 D HA -0.132 4.508 4.640 0.000 0.000 0.198 572 D C 2.016 178.390 176.300 0.124 0.000 0.982 572 D CA 0.599 54.643 54.000 0.073 0.000 0.828 572 D CB -0.335 40.501 40.800 0.060 0.000 0.967 572 D HN 0.217 nan 8.370 nan 0.000 0.464 573 F N 1.108 121.057 119.950 -0.001 0.000 2.069 573 F HA -0.138 4.389 4.527 0.000 0.000 0.298 573 F C 2.169 178.072 175.800 0.171 0.000 1.113 573 F CA 2.169 60.211 58.000 0.070 0.000 1.214 573 F CB -0.610 38.406 39.000 0.028 0.000 0.978 573 F HN 0.024 nan 8.300 nan 0.000 0.474 574 A N -0.143 122.854 122.820 0.296 0.000 1.933 574 A HA -0.242 4.078 4.320 0.000 0.000 0.218 574 A C 2.262 179.929 177.584 0.137 0.000 1.175 574 A CA 1.641 53.914 52.037 0.393 0.000 0.628 574 A CB -1.047 18.317 19.000 0.608 0.000 0.814 574 A HN 0.665 nan 8.150 nan 0.000 0.444 575 Q N -0.448 119.403 119.800 0.085 0.000 2.079 575 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 575 Q C 1.907 177.895 176.000 -0.019 0.000 0.974 575 Q CA 1.487 57.307 55.803 0.028 0.000 0.840 575 Q CB -0.177 28.582 28.738 0.034 0.000 0.898 575 Q HN 0.672 nan 8.270 nan 0.000 0.430 576 L N -0.433 120.765 121.223 -0.041 0.000 2.131 576 L HA -0.094 4.246 4.340 0.000 0.000 0.206 576 L C 2.354 179.159 176.870 -0.110 0.000 1.087 576 L CA 0.346 55.147 54.840 -0.065 0.000 0.767 576 L CB -0.146 41.883 42.059 -0.050 0.000 0.917 576 L HN 0.082 nan 8.230 nan 0.000 0.441 577 V N 0.815 120.617 119.914 -0.188 0.000 2.515 577 V HA -0.234 3.886 4.120 0.000 0.000 0.250 577 V C 2.570 178.580 176.094 -0.141 0.000 1.058 577 V CA 1.819 63.997 62.300 -0.203 0.000 1.064 577 V CB -0.685 30.921 31.823 -0.362 0.000 0.675 577 V HN 0.574 nan 8.190 nan 0.000 0.461 578 R N 0.147 120.561 120.500 -0.142 0.000 2.328 578 R HA -0.067 4.273 4.340 0.000 0.000 0.207 578 R C 1.358 177.584 176.300 -0.124 0.000 1.056 578 R CA 0.894 56.894 56.100 -0.167 0.000 1.016 578 R CB -0.199 30.000 30.300 -0.167 0.000 0.872 578 R HN 0.268 nan 8.270 nan 0.000 0.471 579 K N 1.062 121.403 120.400 -0.098 0.000 2.399 579 K HA 0.274 4.594 4.320 0.000 0.000 0.204 579 K C -0.076 176.476 176.600 -0.081 0.000 1.023 579 K CA -0.154 56.083 56.287 -0.082 0.000 1.127 579 K CB 0.592 33.054 32.500 -0.064 0.000 0.856 579 K HN 0.210 nan 8.250 nan 0.000 0.514 580 I N 4.480 124.997 120.570 -0.087 0.000 2.396 580 I HA 0.079 4.249 4.170 0.000 0.000 0.289 580 I C -1.764 174.292 176.117 -0.103 0.000 1.056 580 I CA -1.678 59.571 61.300 -0.084 0.000 1.365 580 I CB 0.686 38.642 38.000 -0.074 0.000 1.407 580 I HN -0.092 nan 8.210 nan 0.000 0.509 581 P HA 0.196 nan 4.420 nan 0.000 0.277 581 P C -0.579 176.636 177.300 -0.141 0.000 1.271 581 P CA -0.569 62.459 63.100 -0.120 0.000 0.795 581 P CB 0.574 32.202 31.700 -0.119 0.000 1.101 582 S N 0.896 116.510 115.700 -0.144 0.000 2.558 582 S HA 0.019 4.489 4.470 0.000 0.000 0.293 582 S C 1.022 175.545 174.600 -0.128 0.000 1.292 582 S CA -0.120 57.988 58.200 -0.154 0.000 1.063 582 S CB -0.523 62.625 63.200 -0.087 0.000 0.831 582 S HN 0.537 nan 8.310 nan 0.000 0.499 583 L N -0.168 120.974 121.223 -0.134 0.000 4.625 583 L HA -0.177 4.163 4.340 0.000 0.000 0.428 583 L C 1.092 177.909 176.870 -0.087 0.000 1.129 583 L CA 1.079 55.859 54.840 -0.100 0.000 0.978 583 L CB -2.535 39.466 42.059 -0.096 0.000 2.043 583 L HN 0.977 nan 8.230 nan 0.000 0.847 584 G N 0.456 109.199 108.800 -0.095 0.000 2.414 584 G HA2 0.298 4.258 3.960 0.000 0.000 0.236 584 G HA3 0.298 4.258 3.960 0.000 0.000 0.236 584 G C 0.234 175.107 174.900 -0.044 0.000 1.293 584 G CA -0.149 44.910 45.100 -0.069 0.000 0.869 584 G HN 0.232 nan 8.290 nan 0.000 0.556 585 M N 0.733 120.319 119.600 -0.022 0.000 2.591 585 M HA 0.433 4.913 4.480 0.000 0.000 0.306 585 M C -0.848 175.477 176.300 0.041 0.000 1.190 585 M CA -0.654 54.649 55.300 0.006 0.000 0.889 585 M CB 2.799 35.395 32.600 -0.007 0.000 1.728 585 M HN 0.511 nan 8.290 nan 0.000 0.458 586 C N 2.675 122.024 119.300 0.080 0.000 2.535 586 C HA 0.773 5.233 4.460 0.000 0.000 0.319 586 C C -1.753 173.366 174.990 0.215 0.000 1.171 586 C CA -0.487 58.599 59.018 0.114 0.000 1.394 586 C CB 0.827 28.611 27.740 0.073 0.000 1.990 586 C HN 0.790 nan 8.230 nan 0.000 0.466 587 F N 5.761 125.729 119.950 0.031 0.000 2.507 587 F HA 0.690 5.217 4.527 0.000 0.000 0.328 587 F C -0.479 175.371 175.800 0.083 0.000 1.136 587 F CA -0.938 57.093 58.000 0.052 0.000 0.930 587 F CB 1.043 40.070 39.000 0.046 0.000 1.166 587 F HN 0.698 nan 8.300 nan 0.000 0.436 588 C N 5.402 124.514 119.300 -0.313 0.000 2.345 588 C HA 0.510 4.970 4.460 0.000 0.000 0.323 588 C C -0.195 174.638 174.990 -0.262 0.000 1.276 588 C CA -0.796 58.106 59.018 -0.193 0.000 1.543 588 C CB 0.942 28.701 27.740 0.032 0.000 2.211 588 C HN 0.758 nan 8.230 nan 0.000 0.493 589 E N 1.312 121.340 120.200 -0.287 0.000 2.214 589 E HA 0.357 4.707 4.350 0.000 0.000 0.274 589 E C -0.559 175.807 176.600 -0.391 0.000 0.977 589 E CA -0.297 55.917 56.400 -0.309 0.000 0.827 589 E CB 1.721 31.236 29.700 -0.310 0.000 1.130 589 E HN 0.760 nan 8.360 nan 0.000 0.394 590 E N 2.676 122.385 120.200 -0.819 0.000 2.174 590 E HA 0.075 4.425 4.350 0.000 0.000 0.282 590 E C -0.692 175.539 176.600 -0.616 0.000 0.992 590 E CA -0.678 54.969 56.400 -1.256 0.000 0.803 590 E CB 0.731 29.324 29.700 -1.845 0.000 1.090 590 E HN 0.226 nan 8.360 nan 0.000 0.396 591 N N 4.028 122.441 118.700 -0.479 0.000 2.469 591 N HA 0.041 4.781 4.740 0.000 0.000 0.239 591 N C 0.771 176.126 175.510 -0.257 0.000 1.053 591 N CA -0.220 52.663 53.050 -0.277 0.000 0.937 591 N CB 0.581 38.961 38.487 -0.179 0.000 1.163 591 N HN 0.735 nan 8.380 nan 0.000 0.509 592 R N 2.321 122.688 120.500 -0.220 0.000 2.090 592 R HA 0.014 4.354 4.340 0.000 0.000 0.228 592 R C 1.057 177.291 176.300 -0.109 0.000 1.110 592 R CA 0.699 56.696 56.100 -0.171 0.000 0.973 592 R CB -0.113 30.104 30.300 -0.139 0.000 0.869 592 R HN 0.297 nan 8.270 nan 0.000 0.440 593 E N 1.250 121.396 120.200 -0.091 0.000 2.106 593 E HA -0.131 4.219 4.350 0.000 0.000 0.192 593 E C 0.646 177.212 176.600 -0.057 0.000 0.984 593 E CA 1.259 57.622 56.400 -0.062 0.000 0.806 593 E CB -0.018 29.651 29.700 -0.052 0.000 0.750 593 E HN 0.405 nan 8.360 nan 0.000 0.458 594 D N -0.939 119.420 120.400 -0.069 0.000 2.339 594 D HA 0.122 4.762 4.640 0.000 0.000 0.217 594 D C 0.469 176.737 176.300 -0.054 0.000 1.050 594 D CA 0.695 54.661 54.000 -0.055 0.000 0.856 594 D CB 0.233 41.000 40.800 -0.054 0.000 0.922 594 D HN 0.196 nan 8.370 nan 0.000 0.518 595 G N 2.199 110.955 108.800 -0.074 0.000 2.363 595 G HA2 -0.280 3.680 3.960 0.000 0.000 0.286 595 G HA3 -0.280 3.680 3.960 0.000 0.000 0.286 595 G C 0.018 174.903 174.900 -0.026 0.000 0.975 595 G CA 0.964 46.031 45.100 -0.055 0.000 1.309 595 G HN 0.508 nan 8.290 nan 0.000 0.491 596 K N -1.207 119.147 120.400 -0.076 0.000 2.736 596 K HA 0.477 4.797 4.320 0.000 0.000 0.290 596 K C -1.543 175.009 176.600 -0.080 0.000 1.033 596 K CA -1.447 54.855 56.287 0.024 0.000 0.852 596 K CB 0.793 33.312 32.500 0.033 0.000 1.494 596 K HN 0.154 nan 8.250 nan 0.000 0.378 597 W N 1.263 122.529 121.300 -0.056 0.000 2.606 597 W HA 0.441 5.101 4.660 0.000 0.000 0.332 597 W C -0.728 175.745 176.519 -0.076 0.000 1.052 597 W CA -0.040 57.260 57.345 -0.076 0.000 1.223 597 W CB 1.633 31.044 29.460 -0.083 0.000 1.383 597 W HN 0.345 nan 8.180 nan 0.000 0.524 598 D N 2.845 123.306 120.400 0.101 0.000 2.308 598 D HA 0.221 4.861 4.640 0.000 0.000 0.242 598 D C -0.943 175.368 176.300 0.019 0.000 1.059 598 D CA -0.773 53.247 54.000 0.034 0.000 0.830 598 D CB 2.699 43.484 40.800 -0.026 0.000 1.161 598 D HN 0.119 nan 8.370 nan 0.000 0.494 599 L N 3.032 124.270 121.223 0.024 0.000 2.410 599 L HA 0.175 4.515 4.340 0.000 0.000 0.273 599 L C -0.659 176.219 176.870 0.013 0.000 1.144 599 L CA 0.347 55.195 54.840 0.013 0.000 0.863 599 L CB 0.819 42.896 42.059 0.030 0.000 1.140 599 L HN 0.120 nan 8.230 nan 0.000 0.463 600 V N 4.115 124.041 119.914 0.019 0.000 3.141 600 V HA 0.407 4.528 4.120 0.000 0.000 0.312 600 V C -0.408 175.801 176.094 0.191 0.000 1.157 600 V CA -1.273 61.072 62.300 0.075 0.000 1.041 600 V CB 2.463 34.302 31.823 0.026 0.000 1.071 600 V HN 0.718 nan 8.190 nan 0.000 0.441 601 N N 2.822 121.630 118.700 0.181 0.000 2.447 601 N HA 0.143 4.883 4.740 0.000 0.000 0.263 601 N C -2.529 173.126 175.510 0.243 0.000 1.226 601 N CA -0.675 52.475 53.050 0.167 0.000 0.906 601 N CB 0.503 39.050 38.487 0.100 0.000 1.060 601 N HN 0.381 nan 8.380 nan 0.000 0.468 602 P HA 0.048 nan 4.420 nan 0.000 0.268 602 P C -1.552 175.631 177.300 -0.195 0.000 1.208 602 P CA -0.854 62.198 63.100 -0.080 0.000 0.777 602 P CB 0.158 31.827 31.700 -0.052 0.000 0.875 603 P HA -0.035 nan 4.420 nan 0.000 0.237 603 P C 0.043 177.252 177.300 -0.152 0.000 1.178 603 P CA 0.836 63.778 63.100 -0.262 0.000 0.766 603 P CB 0.175 31.662 31.700 -0.355 0.000 0.876 604 V N -3.945 115.885 119.914 -0.141 0.000 2.864 604 V HA 0.579 4.699 4.120 0.000 0.000 0.314 604 V C 0.009 176.064 176.094 -0.064 0.000 1.073 604 V CA -1.527 60.719 62.300 -0.090 0.000 0.956 604 V CB 2.216 33.985 31.823 -0.089 0.000 1.023 604 V HN -0.338 nan 8.190 nan 0.000 0.435 605 K N 1.075 121.448 120.400 -0.046 0.000 2.187 605 K HA 0.307 4.627 4.320 0.000 0.000 0.247 605 K C 0.482 177.060 176.600 -0.037 0.000 1.019 605 K CA 0.092 56.359 56.287 -0.033 0.000 0.893 605 K CB 0.614 33.101 32.500 -0.022 0.000 1.025 605 K HN 1.009 nan 8.250 nan 0.000 0.500 606 T N 0.207 114.744 114.554 -0.030 0.000 2.766 606 T HA 0.253 4.603 4.350 0.000 0.000 0.295 606 T C -0.696 173.985 174.700 -0.031 0.000 1.024 606 T CA -0.484 61.596 62.100 -0.034 0.000 1.018 606 T CB 0.212 69.061 68.868 -0.030 0.000 1.002 606 T HN 0.271 nan 8.240 nan 0.000 0.532 607 L N 3.191 124.390 121.223 -0.040 0.000 2.372 607 L HA 0.542 4.882 4.340 0.000 0.000 0.273 607 L C -0.621 176.224 176.870 -0.041 0.000 0.989 607 L CA -0.071 54.757 54.840 -0.021 0.000 0.841 607 L CB 1.453 43.493 42.059 -0.032 0.000 1.225 607 L HN 0.652 nan 8.230 nan 0.000 0.414 608 T N 4.181 118.728 114.554 -0.011 0.000 2.779 608 T HA 0.738 5.088 4.350 0.000 0.000 0.280 608 T C -0.907 173.814 174.700 0.035 0.000 0.987 608 T CA -0.322 61.749 62.100 -0.048 0.000 0.966 608 T CB 0.803 69.656 68.868 -0.024 0.000 0.933 608 T HN 0.812 nan 8.240 nan 0.000 0.442 609 H N 0.010 119.096 119.070 0.027 0.000 3.008 609 H HA 0.776 5.333 4.556 0.000 0.000 0.354 609 H C 0.046 175.382 175.328 0.012 0.000 1.252 609 H CA -1.180 54.889 56.048 0.036 0.000 1.117 609 H CB 0.678 30.495 29.762 0.092 0.000 1.857 609 H HN 0.734 nan 8.280 nan 0.000 0.547 610 G N -0.344 108.574 108.800 0.196 0.000 2.535 610 G HA2 0.567 4.527 3.960 0.000 0.000 0.303 610 G HA3 0.567 4.527 3.960 0.000 0.000 0.303 610 G C -0.393 174.604 174.900 0.160 0.000 1.237 610 G CA -0.530 44.633 45.100 0.105 0.000 0.986 610 G HN 0.902 nan 8.290 nan 0.000 0.494 611 A N -0.401 122.459 122.820 0.066 0.000 2.272 611 A HA 0.626 4.946 4.320 0.000 0.000 0.275 611 A C -0.005 177.588 177.584 0.015 0.000 1.096 611 A CA -0.466 51.597 52.037 0.043 0.000 0.822 611 A CB 0.719 19.722 19.000 0.005 0.000 1.088 611 A HN 0.567 nan 8.150 nan 0.000 0.495 612 N N -0.510 118.191 118.700 0.002 0.000 2.448 612 N HA 0.428 5.168 4.740 0.000 0.000 0.279 612 N C -0.954 174.564 175.510 0.014 0.000 1.025 612 N CA -0.026 53.021 53.050 -0.006 0.000 0.898 612 N CB 1.615 40.095 38.487 -0.011 0.000 1.303 612 N HN 0.489 nan 8.380 nan 0.000 0.495 613 S N 0.664 116.377 115.700 0.021 0.000 2.601 613 S HA 0.293 4.763 4.470 0.000 0.000 0.271 613 S C 0.063 174.736 174.600 0.122 0.000 1.305 613 S CA -0.713 57.520 58.200 0.055 0.000 1.022 613 S CB 0.760 63.989 63.200 0.049 0.000 0.940 613 S HN 0.334 nan 8.310 nan 0.000 0.525 614 V N 3.585 123.587 119.914 0.148 0.000 2.681 614 V HA -0.009 4.111 4.120 0.000 0.000 0.306 614 V C -0.251 176.031 176.094 0.314 0.000 1.077 614 V CA 0.711 63.140 62.300 0.215 0.000 1.224 614 V CB -0.845 31.088 31.823 0.183 0.000 0.879 614 V HN 0.647 nan 8.190 nan 0.000 0.494 615 F N 5.310 125.349 119.950 0.148 0.000 2.518 615 F HA 0.602 5.129 4.527 0.000 0.000 0.323 615 F C -0.382 175.541 175.800 0.206 0.000 1.129 615 F CA -1.370 56.739 58.000 0.182 0.000 0.920 615 F CB 1.726 40.817 39.000 0.151 0.000 1.160 615 F HN 0.509 nan 8.300 nan 0.000 0.440 616 N N 6.845 125.366 118.700 -0.299 0.000 2.524 616 N HA 0.157 4.897 4.740 0.000 0.000 0.261 616 N C 0.814 175.916 175.510 -0.679 0.000 0.998 616 N CA -0.857 51.942 53.050 -0.418 0.000 0.915 616 N CB 0.534 38.871 38.487 -0.249 0.000 1.187 616 N HN 0.785 nan 8.380 nan 0.000 0.507 617 W N 4.207 125.040 121.300 -0.778 0.000 2.325 617 W HA -0.180 4.480 4.660 0.000 0.000 0.299 617 W C 0.685 177.098 176.519 -0.175 0.000 1.215 617 W CA 0.456 57.505 57.345 -0.493 0.000 1.244 617 W CB -0.511 28.829 29.460 -0.200 0.000 1.140 617 W HN 0.452 nan 8.180 nan 0.000 0.523 618 R N 0.882 120.794 120.500 -0.981 0.000 2.105 618 R HA -0.167 4.174 4.340 0.000 0.000 0.239 618 R C 1.852 177.877 176.300 -0.458 0.000 1.135 618 R CA 1.833 57.421 56.100 -0.853 0.000 0.967 618 R CB -0.625 29.083 30.300 -0.987 0.000 0.861 618 R HN 0.153 nan 8.270 nan 0.000 0.442 619 N N -0.806 117.595 118.700 -0.497 0.000 2.443 619 N HA -0.156 4.584 4.740 0.000 0.000 0.184 619 N C 0.703 175.682 175.510 -0.885 0.000 1.037 619 N CA 1.097 53.720 53.050 -0.713 0.000 0.896 619 N CB 0.041 38.015 38.487 -0.855 0.000 0.959 619 N HN 0.385 nan 8.380 nan 0.000 0.442 620 W N -1.447 119.842 121.300 -0.018 0.000 4.359 620 W HA 0.351 5.011 4.660 0.000 0.000 0.200 620 W C 1.385 177.977 176.519 0.122 0.000 1.068 620 W CA -0.542 56.856 57.345 0.089 0.000 1.787 620 W CB -0.165 29.419 29.460 0.208 0.000 0.717 620 W HN -0.164 nan 8.180 nan 0.000 0.930 621 I N 1.433 122.226 120.570 0.371 0.000 2.480 621 I HA -0.039 4.131 4.170 0.000 0.000 0.251 621 I C 1.454 177.706 176.117 0.224 0.000 1.124 621 I CA 1.230 62.723 61.300 0.322 0.000 1.444 621 I CB -0.836 37.385 38.000 0.369 0.000 1.098 621 I HN 0.034 nan 8.210 nan 0.000 0.428 622 S N 0.000 115.815 115.700 0.192 0.000 2.498 622 S HA 0.000 4.470 4.470 0.000 0.000 0.327 622 S CA 0.000 58.274 58.200 0.124 0.000 1.107 622 S CB 0.000 63.241 63.200 0.068 0.000 0.593 622 S HN 0.000 nan 8.310 nan 0.000 0.517