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 3d4i_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 RNW 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 0.000 176.279 176.300 -0.034 0.000 0.893 358 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 358 R CB 0.000 30.259 30.300 -0.067 0.000 0.687 359 R N 1.764 122.218 120.500 -0.078 0.000 2.623 359 R HA 0.369 4.709 4.340 0.000 0.000 0.271 359 R C -0.369 175.928 176.300 -0.006 0.000 1.043 359 R CA 1.086 57.172 56.100 -0.023 0.000 1.083 359 R CB 0.800 31.064 30.300 -0.059 0.000 0.974 359 R HN 0.696 nan 8.270 nan 0.000 0.436 360 G N 3.252 112.149 108.800 0.163 0.000 2.612 360 G HA2 0.552 4.513 3.960 0.000 0.000 0.298 360 G HA3 0.552 4.513 3.960 0.000 0.000 0.298 360 G C -1.343 173.766 174.900 0.348 0.000 1.336 360 G CA -0.560 44.662 45.100 0.204 0.000 0.953 360 G HN 0.419 nan 8.290 nan 0.000 0.482 361 I N 1.611 122.352 120.570 0.284 0.000 2.439 361 I HA 0.305 4.475 4.170 0.000 0.000 0.285 361 I C -1.184 175.134 176.117 0.334 0.000 1.021 361 I CA -0.605 60.828 61.300 0.222 0.000 1.091 361 I CB 1.669 39.660 38.000 -0.016 0.000 1.242 361 I HN 0.266 nan 8.210 nan 0.000 0.439 362 L N 8.831 130.256 121.223 0.336 0.000 2.294 362 L HA 0.464 4.804 4.340 0.000 0.000 0.283 362 L C -0.546 176.414 176.870 0.151 0.000 1.015 362 L CA -0.406 54.620 54.840 0.309 0.000 0.831 362 L CB 1.452 43.613 42.059 0.170 0.000 1.217 362 L HN 0.234 nan 8.230 nan 0.000 0.420 363 V N 6.839 126.827 119.914 0.124 0.000 2.461 363 V HA 0.415 4.535 4.120 0.000 0.000 0.275 363 V C 0.260 176.387 176.094 0.054 0.000 1.047 363 V CA -0.194 62.150 62.300 0.074 0.000 0.955 363 V CB 1.055 32.913 31.823 0.059 0.000 0.988 363 V HN 0.562 nan 8.190 nan 0.000 0.471 364 I N 5.031 125.622 120.570 0.035 0.000 2.447 364 I HA 0.460 4.630 4.170 0.000 0.000 0.287 364 I C 0.186 176.290 176.117 -0.021 0.000 1.023 364 I CA -0.723 60.579 61.300 0.005 0.000 1.083 364 I CB 1.695 39.698 38.000 0.005 0.000 1.245 364 I HN 0.464 nan 8.210 nan 0.000 0.434 365 R N 4.710 125.171 120.500 -0.064 0.000 2.491 365 R HA 0.130 4.470 4.340 0.000 0.000 0.283 365 R C -0.180 176.012 176.300 -0.180 0.000 1.072 365 R CA -0.208 55.795 56.100 -0.162 0.000 1.048 365 R CB 0.495 30.671 30.300 -0.207 0.000 0.983 365 R HN 0.653 nan 8.270 nan 0.000 0.450 366 H N 0.322 119.349 119.070 -0.071 0.000 2.964 366 H HA 0.179 4.735 4.556 0.000 0.000 0.368 366 H C 0.711 176.020 175.328 -0.032 0.000 1.212 366 H CA 0.143 56.157 56.048 -0.056 0.000 1.421 366 H CB 0.118 29.830 29.762 -0.083 0.000 1.385 366 H HN 0.686 nan 8.280 nan 0.000 0.614 367 G N -0.193 108.699 108.800 0.153 0.000 2.588 367 G HA2 0.084 4.044 3.960 0.000 0.000 0.278 367 G HA3 0.084 4.044 3.960 0.000 0.000 0.278 367 G C -0.539 174.468 174.900 0.179 0.000 1.307 367 G CA -0.645 44.514 45.100 0.099 0.000 1.016 367 G HN 0.907 nan 8.290 nan 0.000 0.503 368 E N -0.378 119.876 120.200 0.090 0.000 2.465 368 E HA 0.039 4.389 4.350 0.000 0.000 0.260 368 E C 0.216 176.833 176.600 0.029 0.000 0.980 368 E CA 0.190 56.626 56.400 0.061 0.000 0.927 368 E CB 0.357 30.079 29.700 0.035 0.000 0.934 368 E HN 0.259 nan 8.360 nan 0.000 0.459 369 R N 2.481 122.980 120.500 -0.002 0.000 2.410 369 R HA 0.070 4.410 4.340 0.000 0.000 0.288 369 R C 1.487 177.659 176.300 -0.213 0.000 1.051 369 R CA -0.185 55.852 56.100 -0.105 0.000 1.021 369 R CB 1.059 31.305 30.300 -0.089 0.000 1.032 369 R HN 0.550 nan 8.270 nan 0.000 0.481 370 V N -0.649 119.043 119.914 -0.371 0.000 2.469 370 V HA -0.248 3.873 4.120 0.000 0.000 0.251 370 V C 1.464 177.283 176.094 -0.459 0.000 1.064 370 V CA 2.078 64.077 62.300 -0.502 0.000 1.066 370 V CB -0.547 30.746 31.823 -0.884 0.000 0.667 370 V HN 0.866 nan 8.190 nan 0.000 0.461 371 D N 0.133 120.224 120.400 -0.515 0.000 2.317 371 D HA -0.197 4.443 4.640 0.000 0.000 0.211 371 D C 2.103 178.352 176.300 -0.084 0.000 0.966 371 D CA 1.303 55.162 54.000 -0.235 0.000 0.876 371 D CB -0.289 40.470 40.800 -0.068 0.000 0.927 371 D HN 0.652 nan 8.370 nan 0.000 0.519 372 Q N 0.610 120.333 119.800 -0.127 0.000 2.124 372 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 372 Q C 1.760 177.661 176.000 -0.165 0.000 0.977 372 Q CA 1.327 57.068 55.803 -0.104 0.000 0.850 372 Q CB 0.214 28.901 28.738 -0.085 0.000 0.901 372 Q HN 0.187 nan 8.270 nan 0.000 0.429 373 V N -0.507 119.230 119.914 -0.296 0.000 2.426 373 V HA -0.076 4.044 4.120 0.000 0.000 0.242 373 V C 1.257 176.999 176.094 -0.588 0.000 1.036 373 V CA 1.225 63.193 62.300 -0.553 0.000 1.044 373 V CB -0.268 30.999 31.823 -0.927 0.000 0.688 373 V HN 0.314 nan 8.190 nan 0.000 0.462 374 F N 0.478 120.394 119.950 -0.057 0.000 2.695 374 F HA 0.589 5.116 4.527 0.000 0.000 0.303 374 F C 1.422 177.306 175.800 0.140 0.000 1.091 374 F CA 0.355 58.392 58.000 0.061 0.000 1.300 374 F CB -0.319 38.727 39.000 0.077 0.000 1.071 374 F HN 0.269 nan 8.300 nan 0.000 0.578 375 G N 0.738 109.661 108.800 0.205 0.000 2.760 375 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 375 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 375 G C 0.741 175.836 174.900 0.324 0.000 1.359 375 G CA -0.384 44.839 45.100 0.205 0.000 0.861 375 G HN 0.049 nan 8.290 nan 0.000 0.541 376 K N 0.094 120.642 120.400 0.246 0.000 2.283 376 K HA -0.009 4.311 4.320 0.000 0.000 0.202 376 K C 2.614 179.343 176.600 0.215 0.000 1.048 376 K CA 1.679 58.123 56.287 0.261 0.000 0.948 376 K CB -0.335 32.256 32.500 0.152 0.000 0.742 376 K HN 0.979 nan 8.250 nan 0.000 0.458 377 S N 0.878 116.692 115.700 0.191 0.000 2.671 377 S HA -0.019 4.451 4.470 0.000 0.000 0.220 377 S C 1.626 176.289 174.600 0.105 0.000 0.951 377 S CA -0.684 57.573 58.200 0.096 0.000 0.932 377 S CB -0.630 62.625 63.200 0.092 0.000 0.777 377 S HN 0.466 nan 8.310 nan 0.000 0.508 378 W N 1.068 122.468 121.300 0.166 0.000 2.325 378 W HA -0.115 4.545 4.660 0.000 0.000 0.299 378 W C 1.311 177.953 176.519 0.206 0.000 1.215 378 W CA 0.214 57.700 57.345 0.234 0.000 1.244 378 W CB -1.069 28.518 29.460 0.212 0.000 1.140 378 W HN 0.336 nan 8.180 nan 0.000 0.523 379 L N 1.159 121.829 121.223 -0.922 0.000 2.083 379 L HA -0.247 4.093 4.340 0.000 0.000 0.209 379 L C 2.836 179.504 176.870 -0.335 0.000 1.083 379 L CA 1.958 56.262 54.840 -0.893 0.000 0.752 379 L CB -0.394 41.098 42.059 -0.945 0.000 0.899 379 L HN 0.055 nan 8.230 nan 0.000 0.433 380 Q N -0.669 119.004 119.800 -0.212 0.000 2.170 380 Q HA -0.236 4.104 4.340 0.000 0.000 0.203 380 Q C 2.051 177.998 176.000 -0.090 0.000 0.976 380 Q CA 1.343 57.083 55.803 -0.104 0.000 0.858 380 Q CB -0.023 28.684 28.738 -0.051 0.000 0.907 380 Q HN 0.532 nan 8.270 nan 0.000 0.433 381 Q N -1.151 118.593 119.800 -0.093 0.000 2.369 381 Q HA -0.051 4.289 4.340 0.000 0.000 0.206 381 Q C 1.295 176.947 176.000 -0.579 0.000 0.963 381 Q CA 1.170 56.870 55.803 -0.172 0.000 0.894 381 Q CB 0.284 29.000 28.738 -0.037 0.000 0.965 381 Q HN 0.598 nan 8.270 nan 0.000 0.475 382 C N -2.179 116.733 119.300 -0.646 0.000 3.386 382 C HA 0.405 4.865 4.460 0.000 0.000 0.279 382 C C 0.654 175.144 174.990 -0.834 0.000 1.508 382 C CA -0.568 57.724 59.018 -1.210 0.000 1.801 382 C CB -0.763 26.479 27.740 -0.830 0.000 2.798 382 C HN 0.188 nan 8.230 nan 0.000 0.605 383 T N -0.950 113.405 114.554 -0.332 0.000 2.900 383 T HA 0.667 5.017 4.350 0.000 0.000 0.295 383 T C -0.148 174.646 174.700 0.157 0.000 1.044 383 T CA 0.312 62.410 62.100 -0.004 0.000 0.995 383 T CB 1.666 70.540 68.868 0.010 0.000 1.072 383 T HN 0.545 nan 8.240 nan 0.000 0.473 384 T N -0.405 114.252 114.554 0.172 0.000 2.824 384 T HA 0.605 4.955 4.350 0.000 0.000 0.277 384 T C 1.906 176.639 174.700 0.054 0.000 0.975 384 T CA -0.311 61.851 62.100 0.103 0.000 0.966 384 T CB 0.560 69.462 68.868 0.057 0.000 1.054 384 T HN 0.975 nan 8.240 nan 0.000 0.533 385 A N 0.683 123.520 122.820 0.029 0.000 1.917 385 A HA -0.117 4.203 4.320 0.000 0.000 0.219 385 A C 1.893 179.490 177.584 0.022 0.000 1.182 385 A CA 1.821 53.868 52.037 0.018 0.000 0.633 385 A CB -1.038 17.966 19.000 0.007 0.000 0.819 385 A HN 0.898 nan 8.150 nan 0.000 0.448 386 D N -1.089 119.326 120.400 0.025 0.000 2.363 386 D HA 0.212 4.852 4.640 0.000 0.000 0.226 386 D C 1.252 177.580 176.300 0.046 0.000 1.020 386 D CA 1.087 55.104 54.000 0.030 0.000 0.892 386 D CB -0.237 40.578 40.800 0.024 0.000 0.900 386 D HN 0.667 nan 8.370 nan 0.000 0.531 387 G N 1.941 110.775 108.800 0.058 0.000 2.212 387 G HA2 -0.312 3.648 3.960 0.000 0.000 0.255 387 G HA3 -0.312 3.648 3.960 0.000 0.000 0.255 387 G C 0.218 175.184 174.900 0.110 0.000 1.062 387 G CA 0.103 45.249 45.100 0.077 0.000 0.815 387 G HN 0.373 nan 8.290 nan 0.000 0.497 388 K N -0.115 120.356 120.400 0.118 0.000 2.234 388 K HA 0.504 4.824 4.320 0.000 0.000 0.282 388 K C 0.020 176.749 176.600 0.216 0.000 1.039 388 K CA -0.961 55.414 56.287 0.147 0.000 0.928 388 K CB 0.409 32.972 32.500 0.105 0.000 1.039 388 K HN 0.188 nan 8.250 nan 0.000 0.470 389 Y N 5.386 125.740 120.300 0.090 0.000 2.319 389 Y HA 0.182 4.732 4.550 0.000 0.000 0.328 389 Y C -1.023 174.955 175.900 0.129 0.000 1.133 389 Y CA 0.083 58.214 58.100 0.052 0.000 1.265 389 Y CB 0.402 38.877 38.460 0.024 0.000 1.218 389 Y HN 0.535 nan 8.280 nan 0.000 0.508 390 Y N 2.778 122.645 120.300 -0.722 0.000 2.615 390 Y HA 0.644 5.194 4.550 0.000 0.000 0.341 390 Y C -1.309 174.040 175.900 -0.919 0.000 1.089 390 Y CA -1.899 55.823 58.100 -0.631 0.000 1.049 390 Y CB 1.181 39.434 38.460 -0.345 0.000 1.296 390 Y HN 0.518 nan 8.280 nan 0.000 0.470 391 R N 2.997 123.212 120.500 -0.474 0.000 2.278 391 R HA 0.383 4.723 4.340 0.000 0.000 0.322 391 R C -2.081 174.008 176.300 -0.352 0.000 1.058 391 R CA -1.978 53.837 56.100 -0.476 0.000 0.991 391 R CB 0.774 30.991 30.300 -0.138 0.000 1.140 391 R HN 0.636 nan 8.270 nan 0.000 0.518 392 P HA 0.014 nan 4.420 nan 0.000 0.241 392 P C -0.595 176.584 177.300 -0.202 0.000 1.191 392 P CA 0.710 63.604 63.100 -0.344 0.000 0.771 392 P CB 0.496 31.888 31.700 -0.513 0.000 0.929 393 D N -0.563 119.735 120.400 -0.170 0.000 2.837 393 D HA 0.103 4.743 4.640 0.000 0.000 0.220 393 D C 0.981 177.394 176.300 0.188 0.000 1.236 393 D CA -0.518 53.545 54.000 0.106 0.000 0.838 393 D CB 1.651 42.608 40.800 0.263 0.000 1.647 393 D HN -0.253 nan 8.370 nan 0.000 0.486 394 L N 2.386 123.718 121.223 0.183 0.000 2.353 394 L HA -0.105 4.235 4.340 0.000 0.000 0.220 394 L C 1.788 178.780 176.870 0.204 0.000 1.133 394 L CA 0.646 55.582 54.840 0.160 0.000 0.798 394 L CB -0.397 41.728 42.059 0.111 0.000 0.922 394 L HN 0.324 nan 8.230 nan 0.000 0.445 395 N N -0.188 118.693 118.700 0.301 0.000 2.494 395 N HA -0.042 4.698 4.740 0.000 0.000 0.182 395 N C 0.178 175.825 175.510 0.228 0.000 1.076 395 N CA 0.190 53.411 53.050 0.285 0.000 0.908 395 N CB 0.059 38.766 38.487 0.368 0.000 0.967 395 N HN 0.007 nan 8.380 nan 0.000 0.449 396 F N 1.859 121.848 119.950 0.065 0.000 2.429 396 F HA 0.295 4.822 4.527 0.000 0.000 0.348 396 F C -1.466 174.392 175.800 0.096 0.000 1.109 396 F CA -2.144 55.872 58.000 0.026 0.000 1.232 396 F CB 0.433 39.375 39.000 -0.096 0.000 1.157 396 F HN 0.008 nan 8.300 nan 0.000 0.564 397 P HA 0.091 nan 4.420 nan 0.000 0.272 397 P C 0.220 177.683 177.300 0.272 0.000 1.240 397 P CA -0.217 62.996 63.100 0.188 0.000 0.791 397 P CB 0.755 32.504 31.700 0.082 0.000 0.978 398 R N -0.055 120.554 120.500 0.182 0.000 2.235 398 R HA 0.043 4.383 4.340 0.000 0.000 0.213 398 R C 0.861 177.295 176.300 0.223 0.000 1.059 398 R CA 0.930 57.150 56.100 0.200 0.000 0.997 398 R CB -0.093 30.278 30.300 0.119 0.000 0.884 398 R HN 0.698 nan 8.270 nan 0.000 0.462 399 S N -1.009 114.734 115.700 0.072 0.000 2.588 399 S HA 0.459 4.929 4.470 0.000 0.000 0.269 399 S C -0.895 173.491 174.600 -0.357 0.000 1.157 399 S CA -1.091 57.033 58.200 -0.126 0.000 0.824 399 S CB 1.612 64.803 63.200 -0.015 0.000 1.126 399 S HN -0.008 nan 8.310 nan 0.000 0.464 400 L N 1.855 122.770 121.223 -0.513 0.000 2.334 400 L HA 0.623 4.963 4.340 0.000 0.000 0.276 400 L C -2.039 174.831 176.870 0.001 0.000 1.014 400 L CA -2.173 52.452 54.840 -0.359 0.000 0.815 400 L CB 1.607 43.292 42.059 -0.624 0.000 1.268 400 L HN 0.618 nan 8.230 nan 0.000 0.428 401 P HA 0.091 nan 4.420 nan 0.000 0.270 401 P C -0.787 176.686 177.300 0.288 0.000 1.223 401 P CA -0.528 62.730 63.100 0.263 0.000 0.785 401 P CB 0.677 32.583 31.700 0.344 0.000 0.923 402 R N 1.805 122.410 120.500 0.176 0.000 2.401 402 R HA 0.151 4.491 4.340 0.000 0.000 0.299 402 R C 0.100 176.446 176.300 0.078 0.000 1.064 402 R CA -0.104 56.075 56.100 0.131 0.000 1.000 402 R CB 0.287 30.639 30.300 0.087 0.000 0.973 402 R HN 0.414 nan 8.270 nan 0.000 0.438 403 R N 2.386 122.901 120.500 0.025 0.000 2.337 403 R HA 0.118 4.458 4.340 0.000 0.000 0.319 403 R C 0.691 176.963 176.300 -0.046 0.000 0.954 403 R CA -0.300 55.743 56.100 -0.094 0.000 0.840 403 R CB 1.722 31.830 30.300 -0.319 0.000 1.164 403 R HN 0.788 nan 8.270 nan 0.000 0.472 404 S N 0.950 116.630 115.700 -0.032 0.000 2.561 404 S HA -0.077 4.393 4.470 0.000 0.000 0.225 404 S C 1.201 175.785 174.600 -0.028 0.000 0.977 404 S CA 0.491 58.682 58.200 -0.015 0.000 0.926 404 S CB -0.011 63.186 63.200 -0.005 0.000 0.769 404 S HN 0.474 nan 8.310 nan 0.000 0.533 405 N N 1.807 120.475 118.700 -0.052 0.000 2.353 405 N HA 0.304 5.044 4.740 0.000 0.000 0.185 405 N C 0.434 175.912 175.510 -0.053 0.000 1.098 405 N CA 0.840 53.856 53.050 -0.056 0.000 0.872 405 N CB 0.478 38.920 38.487 -0.075 0.000 0.970 405 N HN 0.651 nan 8.380 nan 0.000 0.467 406 G N -0.001 108.768 108.800 -0.051 0.000 2.697 406 G HA2 -0.120 3.840 3.960 0.000 0.000 0.684 406 G HA3 -0.120 3.840 3.960 0.000 0.000 0.684 406 G C 0.763 175.640 174.900 -0.039 0.000 1.274 406 G CA -0.317 44.766 45.100 -0.028 0.000 0.806 406 G HN 0.192 nan 8.290 nan 0.000 0.644 407 I N -0.595 120.004 120.570 0.049 0.000 2.381 407 I HA -0.156 4.014 4.170 0.000 0.000 0.255 407 I C 2.273 178.473 176.117 0.140 0.000 1.140 407 I CA 1.976 63.385 61.300 0.183 0.000 1.404 407 I CB -0.276 37.864 38.000 0.233 0.000 1.075 407 I HN 0.473 nan 8.210 nan 0.000 0.433 408 K N 1.299 121.721 120.400 0.037 0.000 2.283 408 K HA -0.156 4.164 4.320 0.000 0.000 0.202 408 K C 1.379 177.986 176.600 0.012 0.000 1.048 408 K CA 1.295 57.592 56.287 0.016 0.000 0.948 408 K CB -0.026 32.471 32.500 -0.006 0.000 0.742 408 K HN 0.299 nan 8.250 nan 0.000 0.458 409 D N -0.215 120.154 120.400 -0.053 0.000 2.310 409 D HA -0.123 4.517 4.640 0.000 0.000 0.212 409 D C 1.086 177.360 176.300 -0.043 0.000 0.965 409 D CA 0.695 54.641 54.000 -0.090 0.000 0.879 409 D CB -0.062 40.633 40.800 -0.176 0.000 0.921 409 D HN 0.159 nan 8.370 nan 0.000 0.510 410 F N 1.522 121.544 119.950 0.120 0.000 2.250 410 F HA -0.095 4.432 4.527 0.000 0.000 0.301 410 F C 2.185 178.202 175.800 0.362 0.000 1.077 410 F CA 0.803 58.962 58.000 0.265 0.000 1.348 410 F CB -0.318 38.886 39.000 0.340 0.000 1.040 410 F HN 0.047 nan 8.300 nan 0.000 0.509 411 E N -0.077 120.328 120.200 0.342 0.000 2.051 411 E HA -0.193 4.157 4.350 0.000 0.000 0.192 411 E C 1.789 178.568 176.600 0.298 0.000 0.991 411 E CA 1.283 57.863 56.400 0.301 0.000 0.799 411 E CB -0.299 29.465 29.700 0.107 0.000 0.748 411 E HN 0.441 nan 8.360 nan 0.000 0.449 412 N N 0.831 119.650 118.700 0.199 0.000 2.354 412 N HA -0.092 4.648 4.740 0.000 0.000 0.179 412 N C 0.179 175.819 175.510 0.218 0.000 1.021 412 N CA 0.888 54.036 53.050 0.163 0.000 0.887 412 N CB 0.164 38.692 38.487 0.068 0.000 0.974 412 N HN 0.069 nan 8.380 nan 0.000 0.437 413 D N 0.490 121.044 120.400 0.256 0.000 2.621 413 D HA 0.203 4.843 4.640 0.000 0.000 0.274 413 D C -2.768 173.750 176.300 0.363 0.000 1.215 413 D CA -1.876 52.291 54.000 0.278 0.000 0.810 413 D CB 1.255 42.184 40.800 0.214 0.000 1.248 413 D HN -0.007 nan 8.370 nan 0.000 0.517 414 P HA 0.333 nan 4.420 nan 0.000 0.276 414 P C -2.707 174.676 177.300 0.138 0.000 1.244 414 P CA -1.365 61.915 63.100 0.299 0.000 0.801 414 P CB 0.917 32.644 31.700 0.046 0.000 1.006 415 P HA 0.277 nan 4.420 nan 0.000 0.281 415 P C -0.097 177.144 177.300 -0.098 0.000 1.281 415 P CA -0.542 62.564 63.100 0.011 0.000 0.811 415 P CB 0.873 32.561 31.700 -0.020 0.000 1.154 416 L N 0.522 121.737 121.223 -0.013 0.000 2.461 416 L HA 0.098 4.438 4.340 0.000 0.000 0.272 416 L C 1.567 178.398 176.870 -0.065 0.000 1.197 416 L CA -0.018 54.811 54.840 -0.018 0.000 0.836 416 L CB -0.011 42.087 42.059 0.066 0.000 1.105 416 L HN 0.516 nan 8.230 nan 0.000 0.477 417 S N 0.809 116.466 115.700 -0.072 0.000 2.634 417 S HA 0.132 4.602 4.470 0.000 0.000 0.261 417 S C 1.126 175.731 174.600 0.008 0.000 1.271 417 S CA -0.444 57.724 58.200 -0.053 0.000 0.985 417 S CB 1.400 64.572 63.200 -0.047 0.000 0.968 417 S HN 0.595 nan 8.310 nan 0.000 0.568 418 S N -0.034 115.691 115.700 0.042 0.000 2.374 418 S HA -0.162 4.308 4.470 0.000 0.000 0.227 418 S C 2.022 176.662 174.600 0.065 0.000 1.037 418 S CA 1.317 59.545 58.200 0.048 0.000 1.024 418 S CB -1.033 62.207 63.200 0.067 0.000 0.861 418 S HN 0.813 nan 8.310 nan 0.000 0.456 419 C N 1.828 121.178 119.300 0.083 0.000 2.425 419 C HA 0.020 4.480 4.460 0.000 0.000 0.277 419 C C 2.870 177.965 174.990 0.175 0.000 1.280 419 C CA 0.870 59.984 59.018 0.160 0.000 1.744 419 C CB -1.675 26.137 27.740 0.119 0.000 1.989 419 C HN 0.654 nan 8.230 nan 0.000 0.491 420 G N 0.301 109.150 108.800 0.083 0.000 2.422 420 G HA2 -0.142 3.819 3.960 0.000 0.000 0.218 420 G HA3 -0.142 3.819 3.960 0.000 0.000 0.218 420 G C 1.510 176.414 174.900 0.006 0.000 1.146 420 G CA 1.136 46.266 45.100 0.050 0.000 0.769 420 G HN 0.595 nan 8.290 nan 0.000 0.547 421 I N -0.059 120.495 120.570 -0.028 0.000 2.252 421 I HA -0.068 4.102 4.170 0.000 0.000 0.245 421 I C 2.413 178.447 176.117 -0.137 0.000 1.102 421 I CA 0.942 62.122 61.300 -0.199 0.000 1.385 421 I CB -0.286 37.513 38.000 -0.336 0.000 1.064 421 I HN 0.231 nan 8.210 nan 0.000 0.414 422 F N 2.013 121.883 119.950 -0.133 0.000 2.091 422 F HA -0.304 4.223 4.527 0.000 0.000 0.299 422 F C 2.477 178.240 175.800 -0.061 0.000 1.103 422 F CA 1.812 59.752 58.000 -0.101 0.000 1.228 422 F CB -0.723 38.213 39.000 -0.106 0.000 0.984 422 F HN 0.055 nan 8.300 nan 0.000 0.477 423 Q N 0.592 120.000 119.800 -0.652 0.000 2.061 423 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 423 Q C 2.563 178.357 176.000 -0.342 0.000 0.984 423 Q CA 1.828 57.242 55.803 -0.648 0.000 0.846 423 Q CB -0.644 27.942 28.738 -0.253 0.000 0.902 423 Q HN 0.595 nan 8.270 nan 0.000 0.421 424 A N 1.293 124.010 122.820 -0.171 0.000 1.877 424 A HA -0.213 4.107 4.320 0.000 0.000 0.216 424 A C 2.027 179.578 177.584 -0.054 0.000 1.186 424 A CA 1.470 53.473 52.037 -0.056 0.000 0.620 424 A CB -0.447 18.591 19.000 0.063 0.000 0.822 424 A HN 0.214 nan 8.150 nan 0.000 0.443 425 R N -1.264 119.192 120.500 -0.073 0.000 2.081 425 R HA -0.104 4.236 4.340 0.000 0.000 0.235 425 R C 2.109 178.367 176.300 -0.069 0.000 1.131 425 R CA 1.368 57.448 56.100 -0.034 0.000 0.960 425 R CB -0.611 29.678 30.300 -0.017 0.000 0.856 425 R HN 0.464 nan 8.270 nan 0.000 0.436 426 L N 0.905 122.024 121.223 -0.173 0.000 2.042 426 L HA -0.166 4.174 4.340 0.000 0.000 0.210 426 L C 2.308 179.107 176.870 -0.119 0.000 1.076 426 L CA 2.000 56.739 54.840 -0.169 0.000 0.749 426 L CB -0.623 41.212 42.059 -0.373 0.000 0.893 426 L HN 0.152 nan 8.230 nan 0.000 0.432 427 A N -0.845 121.895 122.820 -0.134 0.000 1.902 427 A HA -0.083 4.237 4.320 0.000 0.000 0.217 427 A C 2.341 179.892 177.584 -0.055 0.000 1.181 427 A CA 1.570 53.554 52.037 -0.088 0.000 0.623 427 A CB -1.519 17.431 19.000 -0.084 0.000 0.818 427 A HN 0.522 nan 8.150 nan 0.000 0.443 428 G N -0.677 108.101 108.800 -0.038 0.000 2.418 428 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 428 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 428 G C 1.481 176.371 174.900 -0.018 0.000 1.158 428 G CA 1.057 46.147 45.100 -0.017 0.000 0.771 428 G HN 0.654 nan 8.290 nan 0.000 0.545 429 E N 0.405 120.594 120.200 -0.017 0.000 2.077 429 E HA -0.066 4.284 4.350 0.000 0.000 0.193 429 E C 2.783 179.373 176.600 -0.017 0.000 0.989 429 E CA 0.955 57.349 56.400 -0.010 0.000 0.800 429 E CB -0.213 29.485 29.700 -0.003 0.000 0.746 429 E HN 0.343 nan 8.360 nan 0.000 0.452 430 A N 0.937 123.741 122.820 -0.028 0.000 1.902 430 A HA -0.155 4.165 4.320 0.000 0.000 0.217 430 A C 2.186 179.748 177.584 -0.038 0.000 1.181 430 A CA 1.105 53.123 52.037 -0.032 0.000 0.623 430 A CB -0.653 18.321 19.000 -0.042 0.000 0.818 430 A HN 0.297 nan 8.150 nan 0.000 0.443 431 L N -1.134 120.063 121.223 -0.043 0.000 2.083 431 L HA -0.182 4.158 4.340 0.000 0.000 0.209 431 L C 2.547 179.398 176.870 -0.032 0.000 1.083 431 L CA 1.101 55.913 54.840 -0.048 0.000 0.752 431 L CB -0.502 41.529 42.059 -0.046 0.000 0.899 431 L HN 0.456 nan 8.230 nan 0.000 0.433 432 L N 0.028 121.238 121.223 -0.021 0.000 1.994 432 L HA -0.245 4.095 4.340 0.000 0.000 0.208 432 L C 2.013 178.876 176.870 -0.012 0.000 1.071 432 L CA 1.953 56.786 54.840 -0.013 0.000 0.745 432 L CB -0.676 41.379 42.059 -0.007 0.000 0.892 432 L HN 0.197 nan 8.230 nan 0.000 0.431 433 D N -0.952 119.440 120.400 -0.013 0.000 2.182 433 D HA -0.161 4.479 4.640 0.000 0.000 0.201 433 D C 2.420 178.711 176.300 -0.015 0.000 0.986 433 D CA 1.402 55.395 54.000 -0.011 0.000 0.847 433 D CB -0.196 40.598 40.800 -0.010 0.000 0.942 433 D HN 0.577 nan 8.370 nan 0.000 0.467 434 S N -0.777 114.909 115.700 -0.023 0.000 2.453 434 S HA 0.057 4.527 4.470 0.000 0.000 0.231 434 S C 1.899 176.487 174.600 -0.020 0.000 1.005 434 S CA 1.231 59.414 58.200 -0.028 0.000 0.949 434 S CB -0.079 63.091 63.200 -0.050 0.000 0.774 434 S HN 0.340 nan 8.310 nan 0.000 0.510 435 G N 0.646 109.437 108.800 -0.015 0.000 2.159 435 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 435 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 435 G C 0.245 175.143 174.900 -0.003 0.000 0.977 435 G CA 0.289 45.385 45.100 -0.007 0.000 0.652 435 G HN 1.669 nan 8.290 nan 0.000 0.531 436 V N -1.666 118.241 119.914 -0.012 0.000 2.843 436 V HA 0.640 4.760 4.120 0.000 0.000 0.305 436 V C 0.834 176.933 176.094 0.009 0.000 1.065 436 V CA -0.092 62.206 62.300 -0.002 0.000 1.116 436 V CB 1.220 33.027 31.823 -0.027 0.000 0.968 436 V HN 0.540 nan 8.190 nan 0.000 0.487 437 R N 3.177 123.693 120.500 0.026 0.000 2.196 437 R HA 0.573 4.913 4.340 0.000 0.000 0.340 437 R C -1.127 175.196 176.300 0.039 0.000 1.043 437 R CA -0.514 55.603 56.100 0.029 0.000 0.883 437 R CB 1.096 31.415 30.300 0.032 0.000 1.078 437 R HN 0.793 nan 8.270 nan 0.000 0.462 438 V N 4.674 124.606 119.914 0.029 0.000 2.406 438 V HA 0.138 4.258 4.120 0.000 0.000 0.272 438 V C 0.796 176.910 176.094 0.034 0.000 1.043 438 V CA -0.116 62.206 62.300 0.036 0.000 0.915 438 V CB 1.405 33.240 31.823 0.020 0.000 0.988 438 V HN 0.930 nan 8.190 nan 0.000 0.466 439 T N 2.982 117.566 114.554 0.051 0.000 2.978 439 T HA 0.539 4.889 4.350 0.000 0.000 0.248 439 T C 0.315 175.035 174.700 0.033 0.000 1.018 439 T CA 0.825 62.953 62.100 0.047 0.000 1.026 439 T CB 0.469 69.379 68.868 0.070 0.000 1.032 439 T HN 0.866 nan 8.240 nan 0.000 0.485 440 A N 0.334 123.179 122.820 0.041 0.000 2.604 440 A HA 0.727 5.048 4.320 0.000 0.000 0.295 440 A C -1.734 175.836 177.584 -0.025 0.000 1.067 440 A CA -0.608 51.414 52.037 -0.024 0.000 0.683 440 A CB 1.564 20.584 19.000 0.033 0.000 1.281 440 A HN 0.364 nan 8.150 nan 0.000 0.407 441 V N 0.963 120.764 119.914 -0.189 0.000 2.686 441 V HA 0.892 5.012 4.120 0.000 0.000 0.306 441 V C -1.929 173.951 176.094 -0.355 0.000 1.065 441 V CA -0.755 61.470 62.300 -0.125 0.000 0.894 441 V CB 1.212 33.007 31.823 -0.045 0.000 1.004 441 V HN 0.792 nan 8.190 nan 0.000 0.424 442 F N 4.552 124.446 119.950 -0.093 0.000 2.522 442 F HA 0.949 5.476 4.527 0.000 0.000 0.324 442 F C 0.519 176.277 175.800 -0.070 0.000 1.077 442 F CA -0.045 57.877 58.000 -0.129 0.000 0.944 442 F CB 2.311 41.239 39.000 -0.121 0.000 1.175 442 F HN 0.863 nan 8.300 nan 0.000 0.468 443 A N 1.124 123.999 122.820 0.092 0.000 2.449 443 A HA 0.608 4.929 4.320 0.000 0.000 0.302 443 A C -0.410 177.212 177.584 0.064 0.000 1.048 443 A CA -0.797 51.273 52.037 0.055 0.000 0.708 443 A CB 1.422 20.418 19.000 -0.008 0.000 1.274 443 A HN 0.718 nan 8.150 nan 0.000 0.410 444 S N 2.233 117.985 115.700 0.086 0.000 2.558 444 S HA 0.189 4.659 4.470 0.000 0.000 0.287 444 S C -1.043 173.545 174.600 -0.021 0.000 1.321 444 S CA -0.080 58.203 58.200 0.137 0.000 1.048 444 S CB 0.424 63.808 63.200 0.307 0.000 0.844 444 S HN 0.508 nan 8.310 nan 0.000 0.512 445 P HA 0.105 nan 4.420 nan 0.000 0.237 445 P C 0.234 177.205 177.300 -0.549 0.000 1.178 445 P CA 0.390 63.173 63.100 -0.528 0.000 0.766 445 P CB -0.431 30.659 31.700 -1.016 0.000 0.876 446 A N 0.504 123.190 122.820 -0.223 0.000 2.511 446 A HA 0.021 4.341 4.320 0.000 0.000 0.242 446 A C 1.380 178.978 177.584 0.024 0.000 1.069 446 A CA -0.324 51.776 52.037 0.105 0.000 0.763 446 A CB -0.277 19.002 19.000 0.465 0.000 1.001 446 A HN 0.092 nan 8.150 nan 0.000 0.498 447 L N 3.158 124.425 121.223 0.073 0.000 2.013 447 L HA -0.236 4.104 4.340 0.000 0.000 0.212 447 L C 2.757 179.640 176.870 0.022 0.000 1.073 447 L CA 2.740 57.594 54.840 0.024 0.000 0.753 447 L CB -0.635 41.506 42.059 0.136 0.000 0.890 447 L HN 0.903 nan 8.230 nan 0.000 0.432 448 R N -1.410 119.097 120.500 0.011 0.000 2.127 448 R HA -0.173 4.167 4.340 0.000 0.000 0.238 448 R C 2.092 178.381 176.300 -0.019 0.000 1.134 448 R CA 1.828 57.898 56.100 -0.050 0.000 0.975 448 R CB -1.705 28.438 30.300 -0.261 0.000 0.865 448 R HN 0.455 nan 8.270 nan 0.000 0.447 449 C N 0.548 119.820 119.300 -0.046 0.000 2.522 449 C HA 0.106 4.566 4.460 0.000 0.000 0.280 449 C C 2.829 177.818 174.990 -0.001 0.000 1.303 449 C CA 0.048 59.054 59.018 -0.020 0.000 1.709 449 C CB -0.310 27.386 27.740 -0.074 0.000 2.071 449 C HN 0.339 nan 8.230 nan 0.000 0.492 450 V N 0.994 120.877 119.914 -0.052 0.000 2.392 450 V HA -0.276 3.844 4.120 0.000 0.000 0.249 450 V C 2.454 178.589 176.094 0.068 0.000 1.059 450 V CA 1.890 64.138 62.300 -0.087 0.000 1.051 450 V CB -0.862 30.763 31.823 -0.330 0.000 0.658 450 V HN 0.625 nan 8.190 nan 0.000 0.455 451 Q N -0.569 119.312 119.800 0.134 0.000 2.123 451 Q HA -0.151 4.189 4.340 0.000 0.000 0.199 451 Q C 2.387 178.499 176.000 0.188 0.000 0.966 451 Q CA 1.905 57.873 55.803 0.277 0.000 0.845 451 Q CB -0.320 28.597 28.738 0.300 0.000 0.907 451 Q HN 0.631 nan 8.270 nan 0.000 0.439 452 T N 1.025 115.678 114.554 0.165 0.000 2.746 452 T HA -0.179 4.171 4.350 0.000 0.000 0.267 452 T C 1.918 176.680 174.700 0.102 0.000 1.039 452 T CA 1.268 63.460 62.100 0.152 0.000 1.142 452 T CB -0.300 68.638 68.868 0.117 0.000 0.866 452 T HN 0.393 nan 8.240 nan 0.000 0.444 453 A N 1.723 124.584 122.820 0.069 0.000 1.883 453 A HA -0.151 4.169 4.320 0.000 0.000 0.217 453 A C 2.235 179.835 177.584 0.027 0.000 1.186 453 A CA 2.032 54.093 52.037 0.041 0.000 0.624 453 A CB -0.604 18.410 19.000 0.023 0.000 0.822 453 A HN 0.480 nan 8.150 nan 0.000 0.444 454 K N -1.279 119.133 120.400 0.019 0.000 2.032 454 K HA -0.241 4.079 4.320 0.000 0.000 0.209 454 K C 1.980 178.497 176.600 -0.138 0.000 1.048 454 K CA 1.740 57.980 56.287 -0.079 0.000 0.927 454 K CB -0.343 32.069 32.500 -0.147 0.000 0.712 454 K HN 0.647 nan 8.250 nan 0.000 0.441 455 H N 0.396 119.488 119.070 0.036 0.000 2.423 455 H HA -0.050 4.506 4.556 0.000 0.000 0.297 455 H C 2.263 177.590 175.328 -0.001 0.000 1.075 455 H CA 1.382 57.437 56.048 0.010 0.000 1.342 455 H CB -0.143 29.629 29.762 0.016 0.000 1.395 455 H HN 0.243 nan 8.280 nan 0.000 0.530 456 I N 0.582 121.214 120.570 0.103 0.000 2.142 456 I HA -0.276 3.894 4.170 0.000 0.000 0.240 456 I C 2.439 178.571 176.117 0.025 0.000 1.078 456 I CA 0.992 62.319 61.300 0.044 0.000 1.343 456 I CB -0.296 37.720 38.000 0.026 0.000 1.046 456 I HN 0.103 nan 8.210 nan 0.000 0.405 457 L N 0.265 121.496 121.223 0.014 0.000 2.079 457 L HA -0.239 4.101 4.340 0.000 0.000 0.210 457 L C 2.517 179.388 176.870 0.002 0.000 1.081 457 L CA 1.489 56.329 54.840 -0.001 0.000 0.752 457 L CB -0.577 41.474 42.059 -0.014 0.000 0.896 457 L HN 0.279 nan 8.230 nan 0.000 0.433 458 E N -0.369 119.837 120.200 0.010 0.000 2.077 458 E HA -0.211 4.139 4.350 0.000 0.000 0.193 458 E C 2.052 178.666 176.600 0.023 0.000 0.989 458 E CA 1.071 57.481 56.400 0.017 0.000 0.800 458 E CB 0.059 29.784 29.700 0.042 0.000 0.746 458 E HN 0.421 nan 8.360 nan 0.000 0.452 459 E N 0.330 120.548 120.200 0.031 0.000 2.299 459 E HA -0.048 4.303 4.350 0.000 0.000 0.193 459 E C 2.055 178.660 176.600 0.009 0.000 0.998 459 E CA 0.331 56.744 56.400 0.021 0.000 0.851 459 E CB 0.049 29.762 29.700 0.022 0.000 0.795 459 E HN 0.306 nan 8.360 nan 0.000 0.492 460 L N 0.563 121.790 121.223 0.006 0.000 2.465 460 L HA -0.033 4.307 4.340 0.000 0.000 0.224 460 L C 0.484 177.354 176.870 0.001 0.000 1.145 460 L CA 0.476 55.316 54.840 0.000 0.000 0.834 460 L CB -0.284 41.774 42.059 -0.002 0.000 0.944 460 L HN 0.043 nan 8.230 nan 0.000 0.451 461 K N -0.486 119.915 120.400 0.002 0.000 3.069 461 K HA -0.208 4.112 4.320 0.000 0.000 0.267 461 K C 0.410 177.008 176.600 -0.003 0.000 1.082 461 K CA 0.342 56.629 56.287 0.000 0.000 0.782 461 K CB -1.825 30.676 32.500 0.001 0.000 1.230 461 K HN 0.335 nan 8.250 nan 0.000 0.488 462 L N 0.379 121.598 121.223 -0.006 0.000 2.959 462 L HA 0.028 4.368 4.340 0.000 0.000 0.259 462 L C 2.182 179.042 176.870 -0.016 0.000 1.185 462 L CA -0.247 54.587 54.840 -0.010 0.000 0.998 462 L CB 0.167 42.221 42.059 -0.009 0.000 1.337 462 L HN 0.246 nan 8.230 nan 0.000 0.555 463 E N 1.134 121.323 120.200 -0.017 0.000 2.268 463 E HA -0.206 4.144 4.350 0.000 0.000 0.195 463 E C 1.266 177.852 176.600 -0.024 0.000 0.995 463 E CA 1.178 57.563 56.400 -0.025 0.000 0.836 463 E CB 0.140 29.820 29.700 -0.034 0.000 0.763 463 E HN 0.417 nan 8.360 nan 0.000 0.491 464 K N 0.555 120.944 120.400 -0.019 0.000 2.166 464 K HA 0.042 4.362 4.320 0.000 0.000 0.201 464 K C 2.261 178.852 176.600 -0.015 0.000 1.052 464 K CA 0.843 57.121 56.287 -0.016 0.000 0.969 464 K CB 0.156 32.649 32.500 -0.012 0.000 0.761 464 K HN -0.016 nan 8.250 nan 0.000 0.459 465 K N 0.664 121.055 120.400 -0.015 0.000 2.076 465 K HA 0.035 4.355 4.320 0.000 0.000 0.204 465 K C 0.005 176.592 176.600 -0.022 0.000 1.051 465 K CA 0.650 56.929 56.287 -0.014 0.000 0.949 465 K CB 0.290 32.784 32.500 -0.010 0.000 0.726 465 K HN -0.028 nan 8.250 nan 0.000 0.443 466 L N 2.369 123.574 121.223 -0.030 0.000 2.313 466 L HA 0.345 4.685 4.340 0.000 0.000 0.283 466 L C -0.669 176.163 176.870 -0.062 0.000 1.013 466 L CA -0.835 53.975 54.840 -0.049 0.000 0.816 466 L CB 1.836 43.864 42.059 -0.052 0.000 1.236 466 L HN -0.016 nan 8.230 nan 0.000 0.419 467 K N 3.364 123.715 120.400 -0.083 0.000 2.205 467 K HA 0.470 4.791 4.320 0.000 0.000 0.279 467 K C -0.450 176.058 176.600 -0.154 0.000 1.027 467 K CA -0.534 55.700 56.287 -0.089 0.000 0.932 467 K CB 1.661 34.117 32.500 -0.073 0.000 1.032 467 K HN 0.441 nan 8.250 nan 0.000 0.466 468 I N 3.905 124.402 120.570 -0.121 0.000 2.517 468 I HA 0.000 4.171 4.170 0.000 0.000 0.285 468 I C 0.436 176.402 176.117 -0.252 0.000 1.106 468 I CA 0.212 61.412 61.300 -0.166 0.000 1.402 468 I CB 0.226 38.183 38.000 -0.072 0.000 1.399 468 I HN 0.295 nan 8.210 nan 0.000 0.535 469 R N 5.962 126.178 120.500 -0.474 0.000 2.204 469 R HA 0.385 4.725 4.340 0.000 0.000 0.341 469 R C -0.911 175.162 176.300 -0.378 0.000 1.035 469 R CA -0.667 55.017 56.100 -0.693 0.000 0.887 469 R CB 0.999 30.367 30.300 -1.553 0.000 1.114 469 R HN 0.368 nan 8.270 nan 0.000 0.473 470 V N 3.205 123.058 119.914 -0.102 0.000 2.455 470 V HA 0.061 4.182 4.120 0.000 0.000 0.273 470 V C 0.252 176.475 176.094 0.214 0.000 1.045 470 V CA -0.074 62.245 62.300 0.031 0.000 0.976 470 V CB 1.033 32.855 31.823 -0.001 0.000 0.993 470 V HN 0.632 nan 8.190 nan 0.000 0.475 471 E N 7.693 128.010 120.200 0.195 0.000 2.331 471 E HA 0.426 4.776 4.350 0.000 0.000 0.243 471 E C -2.226 174.469 176.600 0.157 0.000 0.925 471 E CA -2.289 54.277 56.400 0.278 0.000 0.760 471 E CB 1.946 31.839 29.700 0.321 0.000 1.254 471 E HN 0.277 nan 8.360 nan 0.000 0.419 472 P HA -0.056 nan 4.420 nan 0.000 0.221 472 P C 1.097 178.499 177.300 0.170 0.000 1.145 472 P CA 1.199 64.354 63.100 0.092 0.000 0.795 472 P CB 0.374 32.120 31.700 0.076 0.000 0.775 473 G N 0.322 109.201 108.800 0.132 0.000 2.498 473 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 473 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 473 G C 1.128 176.087 174.900 0.098 0.000 1.119 473 G CA 0.413 45.570 45.100 0.094 0.000 0.766 473 G HN 0.452 nan 8.290 nan 0.000 0.552 474 I N -3.371 117.291 120.570 0.154 0.000 3.927 474 I HA 0.506 4.676 4.170 0.000 0.000 0.332 474 I C 0.354 176.670 176.117 0.330 0.000 1.485 474 I CA -1.164 60.242 61.300 0.177 0.000 1.131 474 I CB 0.036 38.109 38.000 0.121 0.000 1.092 474 I HN -0.126 nan 8.210 nan 0.000 0.410 475 F N 3.069 123.132 119.950 0.189 0.000 2.535 475 F HA 0.257 4.784 4.527 0.000 0.000 0.332 475 F C 1.171 177.076 175.800 0.175 0.000 1.208 475 F CA -0.070 58.051 58.000 0.202 0.000 1.330 475 F CB 0.502 39.590 39.000 0.145 0.000 1.167 475 F HN 0.171 nan 8.300 nan 0.000 0.597 476 E N 2.697 122.055 120.200 -1.404 0.000 2.438 476 E HA -0.068 4.282 4.350 0.000 0.000 0.261 476 E C -1.264 175.094 176.600 -0.404 0.000 1.103 476 E CA -0.107 55.664 56.400 -1.047 0.000 0.959 476 E CB 0.133 28.954 29.700 -1.464 0.000 0.958 476 E HN 0.496 nan 8.360 nan 0.000 0.447 477 W N 6.055 127.008 121.300 -0.578 0.000 2.397 477 W HA -0.012 4.648 4.660 0.000 0.000 0.327 477 W C 0.474 176.796 176.519 -0.328 0.000 1.421 477 W CA -0.516 56.390 57.345 -0.731 0.000 1.288 477 W CB 0.109 28.699 29.460 -1.449 0.000 1.312 477 W HN 0.616 nan 8.180 nan 0.000 0.559 478 M N 4.764 124.401 119.600 0.062 0.000 2.202 478 M HA -0.235 4.245 4.480 0.000 0.000 0.262 478 M C 2.037 178.196 176.300 -0.234 0.000 1.063 478 M CA 1.490 56.811 55.300 0.034 0.000 1.097 478 M CB -1.095 31.602 32.600 0.163 0.000 1.382 478 M HN 0.554 nan 8.290 nan 0.000 0.413 479 K N -0.259 119.696 120.400 -0.741 0.000 2.113 479 K HA -0.207 4.113 4.320 0.000 0.000 0.208 479 K C 1.536 177.876 176.600 -0.433 0.000 1.047 479 K CA 1.332 57.128 56.287 -0.818 0.000 0.928 479 K CB -0.065 31.437 32.500 -1.663 0.000 0.716 479 K HN 0.397 nan 8.250 nan 0.000 0.446 480 W N 1.820 122.787 121.300 -0.554 0.000 3.139 480 W HA 0.114 4.774 4.660 0.000 0.000 0.260 480 W C 0.079 176.497 176.519 -0.169 0.000 1.312 480 W CA -0.217 56.938 57.345 -0.317 0.000 1.606 480 W CB 0.081 29.391 29.460 -0.250 0.000 1.118 480 W HN -0.072 nan 8.180 nan 0.000 0.675 481 E N 0.554 120.797 120.200 0.072 0.000 1.963 481 E HA 0.270 4.620 4.350 0.000 0.000 0.274 481 E C 1.212 177.855 176.600 0.072 0.000 1.061 481 E CA -0.095 56.369 56.400 0.106 0.000 0.847 481 E CB 1.149 30.969 29.700 0.199 0.000 1.083 481 E HN -0.054 nan 8.360 nan 0.000 0.402 482 A N 3.051 125.910 122.820 0.064 0.000 1.986 482 A HA -0.222 4.098 4.320 0.000 0.000 0.220 482 A C 2.109 179.719 177.584 0.044 0.000 1.171 482 A CA 2.068 54.131 52.037 0.043 0.000 0.640 482 A CB -0.241 18.786 19.000 0.044 0.000 0.811 482 A HN 0.529 nan 8.150 nan 0.000 0.451 483 S N 0.759 116.498 115.700 0.064 0.000 2.481 483 S HA -0.177 4.294 4.470 0.000 0.000 0.231 483 S C 1.734 176.350 174.600 0.027 0.000 0.996 483 S CA 0.975 59.205 58.200 0.050 0.000 0.942 483 S CB -0.474 62.769 63.200 0.072 0.000 0.768 483 S HN 0.818 nan 8.310 nan 0.000 0.520 484 K N 2.363 122.788 120.400 0.040 0.000 2.137 484 K HA -0.307 4.013 4.320 0.000 0.000 0.216 484 K C 2.118 178.712 176.600 -0.011 0.000 1.052 484 K CA 1.873 58.179 56.287 0.031 0.000 0.939 484 K CB -1.289 31.236 32.500 0.040 0.000 0.724 484 K HN 0.426 nan 8.250 nan 0.000 0.465 485 A N 1.031 123.844 122.820 -0.012 0.000 1.972 485 A HA -0.113 4.207 4.320 0.000 0.000 0.219 485 A C 2.116 179.674 177.584 -0.044 0.000 1.169 485 A CA 1.949 53.972 52.037 -0.023 0.000 0.635 485 A CB -0.662 18.329 19.000 -0.014 0.000 0.810 485 A HN 0.686 nan 8.150 nan 0.000 0.446 486 T N -3.227 111.299 114.554 -0.047 0.000 3.040 486 T HA 0.398 4.748 4.350 0.000 0.000 0.266 486 T C 0.374 175.015 174.700 -0.098 0.000 1.005 486 T CA -0.402 61.661 62.100 -0.061 0.000 0.906 486 T CB -0.229 68.617 68.868 -0.036 0.000 1.082 486 T HN 0.206 nan 8.240 nan 0.000 0.531 487 L N 3.001 124.148 121.223 -0.127 0.000 2.513 487 L HA 0.302 4.642 4.340 0.000 0.000 0.272 487 L C -0.809 175.828 176.870 -0.387 0.000 1.187 487 L CA 0.742 55.450 54.840 -0.219 0.000 0.895 487 L CB 0.544 42.469 42.059 -0.223 0.000 1.147 487 L HN 0.243 nan 8.230 nan 0.000 0.483 488 T N 4.952 119.271 114.554 -0.392 0.000 2.937 488 T HA 0.418 4.768 4.350 0.000 0.000 0.297 488 T C -0.483 173.991 174.700 -0.378 0.000 0.991 488 T CA -0.394 61.458 62.100 -0.414 0.000 0.990 488 T CB 0.763 69.503 68.868 -0.213 0.000 0.991 488 T HN 0.171 nan 8.240 nan 0.000 0.440 489 F N 1.617 121.492 119.950 -0.124 0.000 2.378 489 F HA 0.442 4.970 4.527 0.000 0.000 0.319 489 F C 0.996 176.729 175.800 -0.113 0.000 1.155 489 F CA -1.686 56.241 58.000 -0.122 0.000 1.157 489 F CB 0.262 39.177 39.000 -0.142 0.000 1.252 489 F HN 0.265 nan 8.300 nan 0.000 0.550 490 L N 1.630 122.912 121.223 0.097 0.000 2.490 490 L HA 0.117 4.457 4.340 0.000 0.000 0.274 490 L C 0.831 177.714 176.870 0.023 0.000 1.201 490 L CA -0.357 54.487 54.840 0.007 0.000 0.869 490 L CB 0.232 42.263 42.059 -0.047 0.000 1.123 490 L HN 0.791 nan 8.230 nan 0.000 0.484 491 T N -0.085 114.475 114.554 0.010 0.000 2.813 491 T HA 0.218 4.568 4.350 0.000 0.000 0.297 491 T C 1.463 176.163 174.700 0.000 0.000 1.036 491 T CA -0.754 61.355 62.100 0.015 0.000 1.044 491 T CB 0.874 69.749 68.868 0.012 0.000 0.993 491 T HN 0.469 nan 8.240 nan 0.000 0.535 492 L N 0.084 121.311 121.223 0.007 0.000 2.043 492 L HA -0.133 4.207 4.340 0.000 0.000 0.212 492 L C 3.016 179.899 176.870 0.022 0.000 1.075 492 L CA 1.797 56.642 54.840 0.008 0.000 0.752 492 L CB -0.780 41.292 42.059 0.022 0.000 0.891 492 L HN 0.768 nan 8.230 nan 0.000 0.432 493 E N 0.140 120.355 120.200 0.024 0.000 2.110 493 E HA -0.218 4.132 4.350 0.000 0.000 0.193 493 E C 2.141 178.765 176.600 0.041 0.000 0.988 493 E CA 1.187 57.606 56.400 0.031 0.000 0.804 493 E CB 0.032 29.747 29.700 0.024 0.000 0.745 493 E HN 0.448 nan 8.360 nan 0.000 0.458 494 E N 0.059 120.279 120.200 0.033 0.000 2.077 494 E HA -0.178 4.172 4.350 0.000 0.000 0.193 494 E C 2.126 178.775 176.600 0.082 0.000 0.989 494 E CA 0.786 57.213 56.400 0.045 0.000 0.800 494 E CB -0.070 29.641 29.700 0.020 0.000 0.746 494 E HN 0.254 nan 8.360 nan 0.000 0.452 495 L N 0.989 122.241 121.223 0.048 0.000 2.012 495 L HA -0.220 4.120 4.340 0.000 0.000 0.210 495 L C 2.482 179.511 176.870 0.266 0.000 1.073 495 L CA 1.021 55.913 54.840 0.088 0.000 0.748 495 L CB -0.419 41.570 42.059 -0.116 0.000 0.891 495 L HN 0.024 nan 8.230 nan 0.000 0.431 496 K N 0.338 120.825 120.400 0.146 0.000 2.103 496 K HA -0.193 4.128 4.320 0.000 0.000 0.207 496 K C 1.904 178.569 176.600 0.108 0.000 1.048 496 K CA 1.405 57.766 56.287 0.122 0.000 0.930 496 K CB -0.280 32.263 32.500 0.071 0.000 0.716 496 K HN 0.451 nan 8.250 nan 0.000 0.444 497 E N -0.025 120.236 120.200 0.101 0.000 2.268 497 E HA -0.095 4.255 4.350 0.000 0.000 0.195 497 E C 1.129 177.785 176.600 0.094 0.000 0.995 497 E CA 0.705 57.154 56.400 0.081 0.000 0.836 497 E CB 0.063 29.804 29.700 0.070 0.000 0.763 497 E HN 0.223 nan 8.360 nan 0.000 0.491 498 A N 1.069 123.988 122.820 0.165 0.000 2.370 498 A HA 0.082 4.402 4.320 0.000 0.000 0.238 498 A C 0.495 178.059 177.584 -0.033 0.000 1.289 498 A CA -0.006 52.127 52.037 0.160 0.000 0.885 498 A CB -0.294 18.937 19.000 0.385 0.000 0.961 498 A HN 0.300 nan 8.150 nan 0.000 0.499 499 N N -1.803 116.885 118.700 -0.020 0.000 2.747 499 N HA -0.178 4.562 4.740 0.000 0.000 0.249 499 N C -0.975 174.391 175.510 -0.241 0.000 1.107 499 N CA 0.601 53.580 53.050 -0.119 0.000 0.707 499 N CB -2.032 36.366 38.487 -0.149 0.000 1.054 499 N HN 0.422 nan 8.380 nan 0.000 0.555 500 F N 0.241 120.177 119.950 -0.023 0.000 2.404 500 F HA 0.324 4.851 4.527 0.000 0.000 0.345 500 F C 1.307 177.086 175.800 -0.034 0.000 1.110 500 F CA -0.901 57.076 58.000 -0.040 0.000 1.130 500 F CB 0.894 39.873 39.000 -0.035 0.000 1.129 500 F HN 0.021 nan 8.300 nan 0.000 0.500 501 N N 3.516 122.280 118.700 0.107 0.000 3.245 501 N HA 0.144 4.884 4.740 0.000 0.000 0.296 501 N C -0.909 174.625 175.510 0.039 0.000 1.254 501 N CA -0.302 52.776 53.050 0.048 0.000 1.190 501 N CB -0.185 38.306 38.487 0.006 0.000 1.460 501 N HN 0.373 nan 8.380 nan 0.000 0.538 502 V N -0.816 119.132 119.914 0.057 0.000 2.732 502 V HA 0.352 4.473 4.120 0.000 0.000 0.297 502 V C 0.540 176.635 176.094 0.002 0.000 1.060 502 V CA -0.970 61.340 62.300 0.016 0.000 1.038 502 V CB 1.305 33.137 31.823 0.015 0.000 1.003 502 V HN 0.223 nan 8.190 nan 0.000 0.481 503 D N 2.782 123.169 120.400 -0.022 0.000 2.402 503 D HA 0.235 4.875 4.640 0.000 0.000 0.235 503 D C 0.978 177.313 176.300 0.058 0.000 1.226 503 D CA 0.097 54.099 54.000 0.003 0.000 0.918 503 D CB 0.727 41.507 40.800 -0.034 0.000 1.043 503 D HN 0.661 nan 8.370 nan 0.000 0.506 504 L N 2.213 123.463 121.223 0.045 0.000 2.362 504 L HA -0.061 4.279 4.340 0.000 0.000 0.219 504 L C 1.226 178.130 176.870 0.056 0.000 1.134 504 L CA 0.721 55.589 54.840 0.048 0.000 0.807 504 L CB 0.083 42.162 42.059 0.033 0.000 0.927 504 L HN 0.279 nan 8.230 nan 0.000 0.447 505 D N -1.589 118.851 120.400 0.067 0.000 2.369 505 D HA -0.021 4.619 4.640 0.000 0.000 0.211 505 D C 0.202 176.561 176.300 0.099 0.000 1.077 505 D CA -0.003 54.035 54.000 0.063 0.000 0.842 505 D CB 0.375 41.205 40.800 0.049 0.000 0.947 505 D HN 0.131 nan 8.370 nan 0.000 0.509 506 Y N 2.963 123.261 120.300 -0.003 0.000 2.465 506 Y HA 0.106 4.656 4.550 0.000 0.000 0.331 506 Y C 0.135 176.050 175.900 0.026 0.000 1.102 506 Y CA -0.442 57.664 58.100 0.010 0.000 1.358 506 Y CB 0.407 38.864 38.460 -0.006 0.000 1.213 506 Y HN -0.320 nan 8.280 nan 0.000 0.525 507 R N 8.516 128.683 120.500 -0.556 0.000 2.204 507 R HA 0.295 4.635 4.340 0.000 0.000 0.341 507 R C -2.608 173.196 176.300 -0.826 0.000 1.035 507 R CA -1.897 53.908 56.100 -0.492 0.000 0.887 507 R CB 0.393 30.547 30.300 -0.242 0.000 1.114 507 R HN 0.557 nan 8.270 nan 0.000 0.473 508 P HA 0.070 nan 4.420 nan 0.000 0.272 508 P C 0.379 177.562 177.300 -0.195 0.000 1.230 508 P CA -0.147 62.696 63.100 -0.428 0.000 0.788 508 P CB 0.825 32.493 31.700 -0.053 0.000 0.949 509 A N 2.103 124.889 122.820 -0.057 0.000 1.933 509 A HA -0.064 4.256 4.320 0.000 0.000 0.218 509 A C 0.974 178.544 177.584 -0.023 0.000 1.175 509 A CA 1.370 53.389 52.037 -0.031 0.000 0.628 509 A CB -0.705 18.293 19.000 -0.003 0.000 0.814 509 A HN 0.508 nan 8.150 nan 0.000 0.444 510 L N 0.667 121.893 121.223 0.006 0.000 2.404 510 L HA 0.474 4.814 4.340 0.000 0.000 0.272 510 L C -2.701 174.185 176.870 0.026 0.000 0.980 510 L CA -2.350 52.499 54.840 0.015 0.000 0.836 510 L CB 2.245 44.326 42.059 0.036 0.000 1.238 510 L HN -0.064 nan 8.230 nan 0.000 0.408 511 P HA 0.172 nan 4.420 nan 0.000 0.274 511 P C 0.002 177.329 177.300 0.045 0.000 1.231 511 P CA -0.386 62.726 63.100 0.019 0.000 0.790 511 P CB 0.597 32.299 31.700 0.002 0.000 0.951 512 R N 1.196 121.732 120.500 0.061 0.000 2.148 512 R HA -0.097 4.243 4.340 0.000 0.000 0.227 512 R C 1.782 178.117 176.300 0.058 0.000 1.103 512 R CA 1.876 58.034 56.100 0.097 0.000 0.983 512 R CB -1.752 28.643 30.300 0.159 0.000 0.874 512 R HN 0.539 nan 8.270 nan 0.000 0.451 513 C N -0.500 118.819 119.300 0.031 0.000 2.437 513 C HA 0.218 4.678 4.460 0.000 0.000 0.283 513 C C 2.117 177.117 174.990 0.017 0.000 1.424 513 C CA 0.162 59.188 59.018 0.012 0.000 1.782 513 C CB -0.613 27.129 27.740 0.004 0.000 1.833 513 C HN 0.427 nan 8.230 nan 0.000 0.532 514 S N 0.377 116.095 115.700 0.029 0.000 2.535 514 S HA 0.313 4.783 4.470 0.000 0.000 0.214 514 S C 0.557 175.187 174.600 0.050 0.000 0.980 514 S CA -0.224 57.994 58.200 0.030 0.000 0.907 514 S CB -0.237 62.976 63.200 0.022 0.000 0.790 514 S HN 0.623 nan 8.310 nan 0.000 0.510 515 L N 2.429 123.696 121.223 0.073 0.000 2.462 515 L HA 0.204 4.544 4.340 0.000 0.000 0.272 515 L C -0.047 176.876 176.870 0.089 0.000 1.166 515 L CA 0.430 55.336 54.840 0.111 0.000 0.880 515 L CB 0.306 42.457 42.059 0.153 0.000 1.142 515 L HN 0.150 nan 8.230 nan 0.000 0.473 516 M N 5.718 125.381 119.600 0.106 0.000 2.061 516 M HA 0.238 4.718 4.480 0.000 0.000 0.346 516 M C -1.539 174.819 176.300 0.097 0.000 1.112 516 M CA -1.709 53.640 55.300 0.082 0.000 1.021 516 M CB 1.487 34.131 32.600 0.073 0.000 1.530 516 M HN 0.264 nan 8.290 nan 0.000 0.437 517 P HA -0.222 nan 4.420 nan 0.000 0.218 517 P C 0.842 178.173 177.300 0.051 0.000 1.154 517 P CA 1.487 64.620 63.100 0.054 0.000 0.872 517 P CB 0.151 31.865 31.700 0.023 0.000 0.790 518 A N -0.517 122.334 122.820 0.053 0.000 2.259 518 A HA -0.026 4.294 4.320 0.000 0.000 0.208 518 A C 0.724 178.368 177.584 0.099 0.000 1.201 518 A CA -0.147 51.923 52.037 0.056 0.000 0.824 518 A CB -1.326 17.700 19.000 0.044 0.000 0.838 518 A HN 0.358 nan 8.150 nan 0.000 0.485 519 E N 1.307 121.592 120.200 0.142 0.000 2.465 519 E HA 0.243 4.593 4.350 0.000 0.000 0.260 519 E C 0.197 176.990 176.600 0.321 0.000 0.980 519 E CA 0.262 56.782 56.400 0.200 0.000 0.927 519 E CB 0.378 30.218 29.700 0.234 0.000 0.934 519 E HN 0.366 nan 8.360 nan 0.000 0.459 520 S N 2.969 118.809 115.700 0.233 0.000 2.645 520 S HA -0.025 4.445 4.470 0.000 0.000 0.266 520 S C 0.731 175.428 174.600 0.162 0.000 1.258 520 S CA -0.550 57.812 58.200 0.271 0.000 0.990 520 S CB 0.515 63.797 63.200 0.137 0.000 0.967 520 S HN 0.695 nan 8.310 nan 0.000 0.556 521 Y N 1.074 121.318 120.300 -0.092 0.000 2.165 521 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 521 Y C 1.727 177.368 175.900 -0.430 0.000 1.155 521 Y CA 2.402 60.094 58.100 -0.680 0.000 1.164 521 Y CB -0.686 37.394 38.460 -0.633 0.000 0.978 521 Y HN 0.715 nan 8.280 nan 0.000 0.513 522 D N -0.159 120.068 120.400 -0.287 0.000 2.117 522 D HA -0.185 4.455 4.640 0.000 0.000 0.197 522 D C 2.109 178.223 176.300 -0.309 0.000 0.987 522 D CA 1.654 55.462 54.000 -0.320 0.000 0.829 522 D CB -0.324 40.403 40.800 -0.122 0.000 0.961 522 D HN 0.559 nan 8.370 nan 0.000 0.460 523 Q N -0.916 118.775 119.800 -0.183 0.000 2.119 523 Q HA -0.158 4.182 4.340 0.000 0.000 0.201 523 Q C 1.984 177.878 176.000 -0.177 0.000 0.972 523 Q CA 0.818 56.544 55.803 -0.128 0.000 0.847 523 Q CB -0.139 28.587 28.738 -0.021 0.000 0.903 523 Q HN 0.412 nan 8.270 nan 0.000 0.433 524 Y N 1.227 121.302 120.300 -0.375 0.000 2.114 524 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 524 Y C 2.144 177.739 175.900 -0.507 0.000 1.143 524 Y CA 1.602 59.436 58.100 -0.443 0.000 1.135 524 Y CB -0.511 37.477 38.460 -0.788 0.000 0.980 524 Y HN -0.008 nan 8.280 nan 0.000 0.499 525 V N -0.629 118.703 119.914 -0.969 0.000 2.490 525 V HA -0.205 3.915 4.120 0.000 0.000 0.250 525 V C 2.105 177.833 176.094 -0.610 0.000 1.061 525 V CA 2.220 63.955 62.300 -0.942 0.000 1.064 525 V CB -1.088 30.158 31.823 -0.961 0.000 0.670 525 V HN 0.468 nan 8.190 nan 0.000 0.461 526 E N 2.356 122.279 120.200 -0.461 0.000 2.047 526 E HA -0.243 4.107 4.350 0.000 0.000 0.191 526 E C 2.309 178.741 176.600 -0.278 0.000 0.987 526 E CA 2.083 58.298 56.400 -0.309 0.000 0.799 526 E CB -0.420 29.146 29.700 -0.223 0.000 0.752 526 E HN 0.811 nan 8.360 nan 0.000 0.449 527 R N -0.281 120.052 120.500 -0.277 0.000 2.120 527 R HA -0.063 4.277 4.340 0.000 0.000 0.234 527 R C 2.337 178.494 176.300 -0.239 0.000 1.123 527 R CA 1.541 57.520 56.100 -0.203 0.000 0.975 527 R CB -1.180 29.047 30.300 -0.122 0.000 0.866 527 R HN 0.204 nan 8.270 nan 0.000 0.446 528 C N 0.877 119.945 119.300 -0.388 0.000 2.429 528 C HA 0.100 4.560 4.460 0.000 0.000 0.277 528 C C 3.137 177.964 174.990 -0.272 0.000 1.262 528 C CA 0.760 59.568 59.018 -0.350 0.000 1.733 528 C CB -1.033 26.401 27.740 -0.510 0.000 2.010 528 C HN 0.744 nan 8.230 nan 0.000 0.483 529 A N 0.510 123.160 122.820 -0.284 0.000 1.898 529 A HA -0.072 4.248 4.320 0.000 0.000 0.216 529 A C 2.295 179.770 177.584 -0.183 0.000 1.181 529 A CA 2.071 53.971 52.037 -0.228 0.000 0.620 529 A CB -0.739 18.128 19.000 -0.221 0.000 0.819 529 A HN 0.360 nan 8.150 nan 0.000 0.442 530 V N -0.041 119.774 119.914 -0.166 0.000 2.295 530 V HA -0.240 3.880 4.120 0.000 0.000 0.246 530 V C 2.802 178.826 176.094 -0.115 0.000 1.049 530 V CA 2.374 64.600 62.300 -0.124 0.000 1.024 530 V CB -0.973 30.787 31.823 -0.106 0.000 0.648 530 V HN 0.555 nan 8.190 nan 0.000 0.447 531 S N -0.384 115.242 115.700 -0.122 0.000 2.353 531 S HA -0.210 4.260 4.470 0.000 0.000 0.222 531 S C 2.010 176.518 174.600 -0.153 0.000 1.035 531 S CA 1.728 59.865 58.200 -0.106 0.000 1.025 531 S CB -0.366 62.782 63.200 -0.086 0.000 0.902 531 S HN 0.374 nan 8.310 nan 0.000 0.440 532 M N 1.092 120.578 119.600 -0.190 0.000 2.159 532 M HA -0.023 4.457 4.480 0.000 0.000 0.263 532 M C 2.476 178.643 176.300 -0.221 0.000 1.063 532 M CA 1.403 56.558 55.300 -0.242 0.000 1.110 532 M CB -2.142 30.298 32.600 -0.266 0.000 1.374 532 M HN 0.443 nan 8.290 nan 0.000 0.411 533 G N -0.452 108.245 108.800 -0.172 0.000 2.446 533 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 533 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 533 G C 1.520 176.367 174.900 -0.088 0.000 1.168 533 G CA 1.145 46.171 45.100 -0.123 0.000 0.771 533 G HN 0.528 nan 8.290 nan 0.000 0.551 534 Q N -0.240 119.510 119.800 -0.083 0.000 2.050 534 Q HA -0.000 4.340 4.340 0.000 0.000 0.202 534 Q C 2.577 178.547 176.000 -0.049 0.000 0.980 534 Q CA 1.131 56.908 55.803 -0.044 0.000 0.840 534 Q CB -0.226 28.497 28.738 -0.026 0.000 0.898 534 Q HN 0.564 nan 8.270 nan 0.000 0.424 535 I N 0.582 121.057 120.570 -0.158 0.000 2.208 535 I HA -0.286 3.884 4.170 0.000 0.000 0.245 535 I C 1.739 177.759 176.117 -0.162 0.000 1.097 535 I CA 0.731 61.837 61.300 -0.322 0.000 1.363 535 I CB -0.256 37.332 38.000 -0.687 0.000 1.051 535 I HN 0.341 nan 8.210 nan 0.000 0.413 536 I N 0.806 121.301 120.570 -0.125 0.000 2.614 536 I HA -0.206 3.964 4.170 0.000 0.000 0.258 536 I C 1.657 177.813 176.117 0.065 0.000 1.189 536 I CA 1.385 62.680 61.300 -0.008 0.000 1.462 536 I CB -1.486 36.505 38.000 -0.015 0.000 1.092 536 I HN 0.364 nan 8.210 nan 0.000 0.442 537 N N 0.355 119.078 118.700 0.039 0.000 2.392 537 N HA -0.019 4.721 4.740 0.000 0.000 0.177 537 N C 0.820 176.382 175.510 0.087 0.000 1.066 537 N CA 0.361 53.448 53.050 0.061 0.000 0.895 537 N CB -0.225 38.286 38.487 0.040 0.000 0.988 537 N HN 0.230 nan 8.380 nan 0.000 0.457 538 T N 0.843 115.465 114.554 0.114 0.000 4.210 538 T HA 0.161 4.512 4.350 0.000 0.000 0.229 538 T C -0.122 174.695 174.700 0.196 0.000 0.813 538 T CA 0.241 62.459 62.100 0.198 0.000 0.888 538 T CB -0.987 68.095 68.868 0.357 0.000 1.327 538 T HN 0.170 nan 8.240 nan 0.000 0.739 539 C N 2.300 121.682 119.300 0.137 0.000 2.999 539 C HA 0.138 4.598 4.460 0.000 0.000 0.357 539 C C -2.780 172.265 174.990 0.090 0.000 1.042 539 C CA -1.669 57.419 59.018 0.117 0.000 1.363 539 C CB 0.308 28.131 27.740 0.137 0.000 1.683 539 C HN 0.373 nan 8.230 nan 0.000 0.434 540 P HA 0.405 nan 4.420 nan 0.000 0.277 540 P C 0.218 177.545 177.300 0.045 0.000 1.354 540 P CA 0.896 64.028 63.100 0.053 0.000 0.891 540 P CB 0.505 32.231 31.700 0.043 0.000 1.058 541 Q N -0.139 119.686 119.800 0.043 0.000 2.371 541 Q HA -0.178 4.162 4.340 0.000 0.000 0.169 541 Q C -0.562 175.457 176.000 0.031 0.000 0.577 541 Q CA 1.021 56.841 55.803 0.028 0.000 1.340 541 Q CB -2.392 26.357 28.738 0.019 0.000 1.201 541 Q HN 0.536 nan 8.270 nan 0.000 0.984 542 D N 1.250 121.678 120.400 0.046 0.000 2.402 542 D HA 0.072 4.712 4.640 0.000 0.000 0.268 542 D C 0.052 176.382 176.300 0.049 0.000 1.294 542 D CA 0.641 54.670 54.000 0.048 0.000 0.945 542 D CB 0.366 41.203 40.800 0.061 0.000 1.112 542 D HN 0.155 nan 8.370 nan 0.000 0.517 543 M N 2.800 122.422 119.600 0.036 0.000 2.227 543 M HA 0.339 4.819 4.480 0.000 0.000 0.349 543 M C 0.820 177.151 176.300 0.051 0.000 1.443 543 M CA 0.541 55.862 55.300 0.036 0.000 1.110 543 M CB 0.230 32.844 32.600 0.022 0.000 1.773 543 M HN 0.697 nan 8.290 nan 0.000 0.463 544 G N 4.031 112.873 108.800 0.070 0.000 2.350 544 G HA2 0.208 4.168 3.960 0.000 0.000 0.276 544 G HA3 0.208 4.168 3.960 0.000 0.000 0.276 544 G C -1.760 173.221 174.900 0.135 0.000 1.313 544 G CA -1.004 44.150 45.100 0.089 0.000 0.903 544 G HN 0.599 nan 8.290 nan 0.000 0.490 545 I N 0.580 121.237 120.570 0.145 0.000 2.530 545 I HA 0.532 4.702 4.170 0.000 0.000 0.297 545 I C -0.090 176.132 176.117 0.175 0.000 1.011 545 I CA -0.683 60.740 61.300 0.205 0.000 1.107 545 I CB 2.492 40.619 38.000 0.212 0.000 1.285 545 I HN 0.395 nan 8.210 nan 0.000 0.436 546 T N 6.414 121.095 114.554 0.212 0.000 2.758 546 T HA 0.433 4.784 4.350 0.000 0.000 0.285 546 T C -0.340 174.476 174.700 0.193 0.000 0.981 546 T CA -0.503 61.721 62.100 0.207 0.000 0.965 546 T CB 0.746 69.757 68.868 0.237 0.000 0.927 546 T HN 0.059 nan 8.240 nan 0.000 0.448 547 L N 4.396 125.717 121.223 0.164 0.000 2.331 547 L HA 0.394 4.734 4.340 0.000 0.000 0.278 547 L C 0.039 177.011 176.870 0.169 0.000 1.106 547 L CA -0.232 54.688 54.840 0.133 0.000 0.824 547 L CB 0.361 42.468 42.059 0.080 0.000 1.142 547 L HN 0.554 nan 8.230 nan 0.000 0.443 548 I N 4.975 125.618 120.570 0.122 0.000 2.437 548 I HA 0.234 4.404 4.170 0.000 0.000 0.279 548 I C -0.380 175.785 176.117 0.080 0.000 1.028 548 I CA -0.420 60.944 61.300 0.106 0.000 1.142 548 I CB 1.408 39.435 38.000 0.045 0.000 1.266 548 I HN 0.100 nan 8.210 nan 0.000 0.461 549 V N 5.616 125.578 119.914 0.080 0.000 2.348 549 V HA 0.542 4.663 4.120 0.000 0.000 0.270 549 V C 0.462 176.572 176.094 0.027 0.000 1.037 549 V CA 0.163 62.490 62.300 0.045 0.000 0.872 549 V CB 1.116 32.963 31.823 0.039 0.000 1.002 549 V HN 0.905 nan 8.190 nan 0.000 0.464 550 S N 3.144 118.842 115.700 -0.002 0.000 3.888 550 S HA 0.552 5.022 4.470 0.000 0.000 0.307 550 S C -0.963 173.542 174.600 -0.158 0.000 1.122 550 S CA -0.564 57.610 58.200 -0.044 0.000 1.197 550 S CB 1.224 64.503 63.200 0.131 0.000 1.533 550 S HN 0.763 nan 8.310 nan 0.000 0.696 551 H N 0.291 119.462 119.070 0.167 0.000 2.676 551 H HA 0.473 5.029 4.556 0.000 0.000 0.352 551 H C 1.022 176.405 175.328 0.091 0.000 1.193 551 H CA -0.414 55.734 56.048 0.167 0.000 1.243 551 H CB 1.323 31.197 29.762 0.187 0.000 1.751 551 H HN 0.497 nan 8.280 nan 0.000 0.567 552 S N 0.678 116.474 115.700 0.160 0.000 2.365 552 S HA -0.230 4.240 4.470 0.000 0.000 0.225 552 S C 2.250 176.948 174.600 0.164 0.000 1.039 552 S CA 1.928 60.175 58.200 0.079 0.000 1.033 552 S CB -0.338 62.864 63.200 0.004 0.000 0.887 552 S HN 0.742 nan 8.310 nan 0.000 0.447 553 S N 2.624 118.506 115.700 0.304 0.000 2.392 553 S HA -0.182 4.288 4.470 0.000 0.000 0.232 553 S C 2.010 176.898 174.600 0.480 0.000 1.041 553 S CA 1.133 59.609 58.200 0.459 0.000 1.026 553 S CB -0.798 62.815 63.200 0.688 0.000 0.845 553 S HN 0.582 nan 8.310 nan 0.000 0.465 554 A N 1.400 124.440 122.820 0.367 0.000 2.019 554 A HA 0.150 4.470 4.320 0.000 0.000 0.219 554 A C 2.131 179.816 177.584 0.168 0.000 1.164 554 A CA 1.205 53.396 52.037 0.258 0.000 0.644 554 A CB -0.756 18.374 19.000 0.217 0.000 0.805 554 A HN 0.457 nan 8.150 nan 0.000 0.449 555 L N -0.448 120.865 121.223 0.149 0.000 2.127 555 L HA -0.181 4.160 4.340 0.000 0.000 0.211 555 L C 2.020 178.961 176.870 0.117 0.000 1.089 555 L CA 2.214 57.115 54.840 0.103 0.000 0.757 555 L CB -0.419 41.682 42.059 0.071 0.000 0.899 555 L HN 0.486 nan 8.230 nan 0.000 0.434 556 D N -1.829 118.688 120.400 0.194 0.000 2.290 556 D HA -0.087 4.553 4.640 0.000 0.000 0.224 556 D C 2.279 178.686 176.300 0.178 0.000 0.967 556 D CA 1.038 55.176 54.000 0.230 0.000 0.893 556 D CB 0.099 41.141 40.800 0.404 0.000 1.037 556 D HN 0.215 nan 8.370 nan 0.000 0.477 557 S N -1.024 114.816 115.700 0.234 0.000 2.423 557 S HA -0.106 4.364 4.470 0.000 0.000 0.231 557 S C 1.907 176.444 174.600 -0.105 0.000 1.014 557 S CA 0.722 58.922 58.200 0.001 0.000 0.965 557 S CB -0.562 62.605 63.200 -0.055 0.000 0.785 557 S HN 0.385 nan 8.310 nan 0.000 0.495 558 C N 1.941 121.217 119.300 -0.040 0.000 2.791 558 C HA 0.339 4.799 4.460 0.000 0.000 0.270 558 C C 2.704 177.617 174.990 -0.128 0.000 1.257 558 C CA 0.332 59.289 59.018 -0.103 0.000 1.699 558 C CB -1.027 26.674 27.740 -0.066 0.000 1.904 558 C HN 0.885 nan 8.230 nan 0.000 0.603 559 T N -1.918 112.588 114.554 -0.081 0.000 3.056 559 T HA 0.060 4.410 4.350 0.000 0.000 0.241 559 T C 1.865 176.504 174.700 -0.102 0.000 1.006 559 T CA 0.135 62.175 62.100 -0.100 0.000 1.115 559 T CB -0.247 68.601 68.868 -0.033 0.000 0.939 559 T HN 0.354 nan 8.240 nan 0.000 0.462 560 R N 1.953 122.416 120.500 -0.062 0.000 2.091 560 R HA -0.010 4.330 4.340 0.000 0.000 0.238 560 R C -0.582 175.661 176.300 -0.096 0.000 1.136 560 R CA 1.952 58.018 56.100 -0.056 0.000 0.959 560 R CB -1.516 28.766 30.300 -0.029 0.000 0.856 560 R HN 0.392 nan 8.270 nan 0.000 0.437 561 P HA -0.164 nan 4.420 nan 0.000 0.216 561 P C 1.062 178.253 177.300 -0.183 0.000 1.153 561 P CA 1.088 64.091 63.100 -0.163 0.000 0.858 561 P CB 0.015 31.595 31.700 -0.201 0.000 0.789 562 L N -1.401 119.659 121.223 -0.272 0.000 2.046 562 L HA -0.121 4.220 4.340 0.000 0.000 0.208 562 L C 2.097 178.880 176.870 -0.146 0.000 1.077 562 L CA 1.697 56.281 54.840 -0.426 0.000 0.747 562 L CB -1.663 39.955 42.059 -0.735 0.000 0.896 562 L HN -0.040 nan 8.230 nan 0.000 0.432 563 L N -0.570 120.615 121.223 -0.065 0.000 2.675 563 L HA 0.162 4.502 4.340 0.000 0.000 0.239 563 L C 1.415 178.297 176.870 0.021 0.000 1.151 563 L CA 0.422 55.279 54.840 0.028 0.000 0.905 563 L CB -1.065 41.006 42.059 0.019 0.000 1.057 563 L HN 0.481 nan 8.230 nan 0.000 0.435 564 G N 0.769 109.567 108.800 -0.004 0.000 2.233 564 G HA2 -0.304 3.656 3.960 0.000 0.000 0.270 564 G HA3 -0.304 3.656 3.960 0.000 0.000 0.270 564 G C 0.148 175.039 174.900 -0.015 0.000 1.011 564 G CA 0.202 45.298 45.100 -0.006 0.000 0.762 564 G HN 0.317 nan 8.290 nan 0.000 0.511 565 L N 1.170 122.379 121.223 -0.023 0.000 2.343 565 L HA 0.504 4.844 4.340 0.000 0.000 0.275 565 L C -1.175 175.675 176.870 -0.034 0.000 1.056 565 L CA -2.284 52.545 54.840 -0.018 0.000 0.804 565 L CB 1.209 43.265 42.059 -0.005 0.000 1.203 565 L HN -0.030 nan 8.230 nan 0.000 0.440 566 P HA 0.255 nan 4.420 nan 0.000 0.274 566 P C -2.660 174.619 177.300 -0.036 0.000 1.246 566 P CA -1.538 61.539 63.100 -0.038 0.000 0.795 566 P CB -0.303 31.383 31.700 -0.023 0.000 1.006 567 P HA 0.154 nan 4.420 nan 0.000 0.269 567 P C 0.236 177.563 177.300 0.046 0.000 1.209 567 P CA 0.190 63.260 63.100 -0.051 0.000 0.776 567 P CB 0.386 32.000 31.700 -0.143 0.000 0.876 568 R N 1.500 122.065 120.500 0.109 0.000 2.694 568 R HA 0.071 4.411 4.340 0.000 0.000 0.268 568 R C 0.824 177.206 176.300 0.135 0.000 1.061 568 R CA -0.310 55.873 56.100 0.139 0.000 1.133 568 R CB 0.265 30.693 30.300 0.212 0.000 1.020 568 R HN 0.523 nan 8.270 nan 0.000 0.475 569 E N 1.606 121.844 120.200 0.063 0.000 2.414 569 E HA -0.130 4.220 4.350 0.000 0.000 0.263 569 E C 0.807 177.318 176.600 -0.148 0.000 1.000 569 E CA 0.002 56.394 56.400 -0.014 0.000 0.914 569 E CB 0.925 30.625 29.700 0.000 0.000 0.948 569 E HN 0.702 nan 8.360 nan 0.000 0.444 570 C N 4.176 123.202 119.300 -0.457 0.000 2.385 570 C HA -0.176 4.284 4.460 0.000 0.000 0.275 570 C C 2.369 177.270 174.990 -0.149 0.000 1.207 570 C CA 1.738 60.288 59.018 -0.779 0.000 1.760 570 C CB -1.332 25.950 27.740 -0.763 0.000 2.051 570 C HN 0.885 nan 8.230 nan 0.000 0.467 571 G N -0.675 108.098 108.800 -0.045 0.000 2.418 571 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 571 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 571 G C 1.305 176.249 174.900 0.074 0.000 1.158 571 G CA 1.406 46.535 45.100 0.048 0.000 0.771 571 G HN 0.668 nan 8.290 nan 0.000 0.545 572 D N -0.145 120.294 120.400 0.065 0.000 2.084 572 D HA -0.161 4.479 4.640 0.000 0.000 0.194 572 D C 2.076 178.459 176.300 0.137 0.000 0.990 572 D CA 0.896 54.946 54.000 0.083 0.000 0.826 572 D CB -0.423 40.423 40.800 0.076 0.000 0.971 572 D HN 0.196 nan 8.370 nan 0.000 0.453 573 F N 1.260 121.226 119.950 0.027 0.000 2.063 573 F HA -0.256 4.271 4.527 0.000 0.000 0.298 573 F C 2.147 178.054 175.800 0.178 0.000 1.109 573 F CA 2.499 60.558 58.000 0.099 0.000 1.212 573 F CB -0.808 38.247 39.000 0.093 0.000 0.973 573 F HN 0.035 nan 8.300 nan 0.000 0.480 574 A N -0.186 122.726 122.820 0.153 0.000 1.908 574 A HA -0.286 4.034 4.320 0.000 0.000 0.218 574 A C 2.299 179.871 177.584 -0.020 0.000 1.181 574 A CA 1.890 54.024 52.037 0.162 0.000 0.627 574 A CB -1.126 18.111 19.000 0.395 0.000 0.818 574 A HN 0.683 nan 8.150 nan 0.000 0.445 575 Q N -1.015 118.786 119.800 0.002 0.000 2.079 575 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 575 Q C 1.895 177.861 176.000 -0.056 0.000 0.974 575 Q CA 1.022 56.809 55.803 -0.027 0.000 0.840 575 Q CB -0.115 28.624 28.738 0.001 0.000 0.898 575 Q HN 0.504 nan 8.270 nan 0.000 0.430 576 L N 0.036 121.227 121.223 -0.053 0.000 2.141 576 L HA -0.093 4.247 4.340 0.000 0.000 0.209 576 L C 2.197 179.010 176.870 -0.094 0.000 1.094 576 L CA 1.087 55.897 54.840 -0.051 0.000 0.763 576 L CB -0.604 41.451 42.059 -0.007 0.000 0.908 576 L HN 0.179 nan 8.230 nan 0.000 0.437 577 V N 0.161 119.969 119.914 -0.175 0.000 3.235 577 V HA -0.113 4.007 4.120 0.000 0.000 0.259 577 V C 2.573 178.559 176.094 -0.180 0.000 1.133 577 V CA 0.714 62.897 62.300 -0.194 0.000 1.128 577 V CB -0.221 31.370 31.823 -0.386 0.000 0.757 577 V HN 0.513 nan 8.190 nan 0.000 0.469 578 R N 1.466 121.849 120.500 -0.194 0.000 2.091 578 R HA -0.154 4.186 4.340 0.000 0.000 0.238 578 R C 1.292 177.492 176.300 -0.167 0.000 1.136 578 R CA 1.627 57.595 56.100 -0.220 0.000 0.959 578 R CB -0.327 29.855 30.300 -0.197 0.000 0.856 578 R HN 0.353 nan 8.270 nan 0.000 0.437 579 K N 0.874 121.200 120.400 -0.123 0.000 2.699 579 K HA 0.339 4.659 4.320 0.000 0.000 0.210 579 K C -0.638 175.908 176.600 -0.089 0.000 1.076 579 K CA -0.276 55.950 56.287 -0.101 0.000 1.109 579 K CB 0.760 33.210 32.500 -0.083 0.000 0.862 579 K HN 0.115 nan 8.250 nan 0.000 0.470 580 I N 4.234 124.749 120.570 -0.092 0.000 2.533 580 I HA 0.063 4.233 4.170 0.000 0.000 0.284 580 I C -1.618 174.439 176.117 -0.100 0.000 1.109 580 I CA -1.732 59.518 61.300 -0.082 0.000 1.412 580 I CB 0.221 38.180 38.000 -0.069 0.000 1.396 580 I HN 0.055 nan 8.210 nan 0.000 0.543 581 P HA 0.139 nan 4.420 nan 0.000 0.276 581 P C -0.513 176.712 177.300 -0.126 0.000 1.261 581 P CA -0.517 62.517 63.100 -0.109 0.000 0.800 581 P CB 0.588 32.225 31.700 -0.105 0.000 1.066 582 S N 1.022 116.649 115.700 -0.122 0.000 2.552 582 S HA 0.042 4.512 4.470 0.000 0.000 0.289 582 S C 1.003 175.541 174.600 -0.104 0.000 1.304 582 S CA -0.105 58.022 58.200 -0.122 0.000 1.063 582 S CB -0.530 62.635 63.200 -0.058 0.000 0.848 582 S HN 0.523 nan 8.310 nan 0.000 0.499 583 L N 0.068 121.225 121.223 -0.110 0.000 4.625 583 L HA -0.174 4.166 4.340 0.000 0.000 0.428 583 L C 1.075 177.900 176.870 -0.075 0.000 1.129 583 L CA 1.008 55.797 54.840 -0.085 0.000 0.978 583 L CB -2.617 39.390 42.059 -0.087 0.000 2.043 583 L HN 0.943 nan 8.230 nan 0.000 0.847 584 G N 0.441 109.192 108.800 -0.082 0.000 2.414 584 G HA2 0.286 4.247 3.960 0.000 0.000 0.236 584 G HA3 0.286 4.247 3.960 0.000 0.000 0.236 584 G C 0.212 175.091 174.900 -0.035 0.000 1.293 584 G CA -0.131 44.934 45.100 -0.058 0.000 0.869 584 G HN 0.229 nan 8.290 nan 0.000 0.556 585 M N 0.858 120.449 119.600 -0.014 0.000 2.518 585 M HA 0.424 4.904 4.480 0.000 0.000 0.300 585 M C -0.717 175.611 176.300 0.046 0.000 1.175 585 M CA -0.662 54.645 55.300 0.012 0.000 0.890 585 M CB 2.753 35.351 32.600 -0.004 0.000 1.710 585 M HN 0.592 nan 8.290 nan 0.000 0.453 586 C N 2.821 122.171 119.300 0.085 0.000 2.609 586 C HA 0.819 5.279 4.460 0.000 0.000 0.313 586 C C -1.807 173.319 174.990 0.226 0.000 1.175 586 C CA -0.522 58.572 59.018 0.127 0.000 1.434 586 C CB 1.283 29.076 27.740 0.089 0.000 2.005 586 C HN 0.827 nan 8.230 nan 0.000 0.471 587 F N 4.932 124.905 119.950 0.038 0.000 2.507 587 F HA 0.753 5.280 4.527 0.000 0.000 0.325 587 F C -0.450 175.401 175.800 0.085 0.000 1.116 587 F CA -1.032 57.002 58.000 0.057 0.000 0.930 587 F CB 1.306 40.336 39.000 0.051 0.000 1.146 587 F HN 0.817 nan 8.300 nan 0.000 0.447 588 C N 4.795 123.924 119.300 -0.285 0.000 2.441 588 C HA 0.563 5.023 4.460 0.000 0.000 0.318 588 C C -0.532 174.293 174.990 -0.275 0.000 1.222 588 C CA -0.771 58.142 59.018 -0.176 0.000 1.474 588 C CB 1.360 29.120 27.740 0.033 0.000 2.125 588 C HN 0.776 nan 8.230 nan 0.000 0.479 589 E N 1.155 121.224 120.200 -0.219 0.000 2.212 589 E HA 0.303 4.653 4.350 0.000 0.000 0.268 589 E C -0.798 175.579 176.600 -0.372 0.000 0.902 589 E CA -0.372 55.856 56.400 -0.286 0.000 0.779 589 E CB 1.929 31.433 29.700 -0.327 0.000 1.172 589 E HN 0.714 nan 8.360 nan 0.000 0.409 590 E N 2.819 122.499 120.200 -0.867 0.000 2.259 590 E HA 0.029 4.379 4.350 0.000 0.000 0.281 590 E C -0.661 175.548 176.600 -0.651 0.000 1.037 590 E CA -0.405 55.177 56.400 -1.364 0.000 0.854 590 E CB 0.585 29.243 29.700 -1.736 0.000 1.051 590 E HN 0.263 nan 8.360 nan 0.000 0.409 591 N N 4.399 122.793 118.700 -0.509 0.000 2.589 591 N HA 0.049 4.789 4.740 0.000 0.000 0.232 591 N C 0.684 176.033 175.510 -0.270 0.000 1.015 591 N CA -0.272 52.602 53.050 -0.292 0.000 0.931 591 N CB 0.575 38.952 38.487 -0.182 0.000 1.150 591 N HN 0.646 nan 8.380 nan 0.000 0.512 592 R N 1.690 122.043 120.500 -0.246 0.000 2.153 592 R HA 0.025 4.365 4.340 0.000 0.000 0.218 592 R C 0.984 177.217 176.300 -0.112 0.000 1.072 592 R CA 0.501 56.490 56.100 -0.185 0.000 0.990 592 R CB 0.002 30.205 30.300 -0.161 0.000 0.889 592 R HN 0.256 nan 8.270 nan 0.000 0.452 593 E N 1.940 122.082 120.200 -0.097 0.000 2.047 593 E HA -0.152 4.198 4.350 0.000 0.000 0.191 593 E C 0.761 177.327 176.600 -0.057 0.000 0.987 593 E CA 1.454 57.814 56.400 -0.065 0.000 0.799 593 E CB -0.176 29.490 29.700 -0.057 0.000 0.752 593 E HN 0.342 nan 8.360 nan 0.000 0.449 594 D N -0.750 119.610 120.400 -0.066 0.000 2.349 594 D HA 0.092 4.732 4.640 0.000 0.000 0.224 594 D C 0.653 176.926 176.300 -0.044 0.000 1.029 594 D CA 0.877 54.847 54.000 -0.049 0.000 0.879 594 D CB -0.074 40.697 40.800 -0.049 0.000 0.906 594 D HN 0.303 nan 8.370 nan 0.000 0.528 595 G N 1.674 110.439 108.800 -0.059 0.000 2.338 595 G HA2 -0.307 3.654 3.960 0.000 0.000 0.296 595 G HA3 -0.307 3.654 3.960 0.000 0.000 0.296 595 G C 0.103 174.995 174.900 -0.014 0.000 1.040 595 G CA 0.854 45.931 45.100 -0.038 0.000 1.004 595 G HN 0.514 nan 8.290 nan 0.000 0.509 596 K N -1.881 118.483 120.400 -0.059 0.000 2.548 596 K HA 0.708 5.028 4.320 0.000 0.000 0.282 596 K C -1.281 175.268 176.600 -0.085 0.000 1.006 596 K CA -1.590 54.704 56.287 0.011 0.000 0.892 596 K CB 1.402 33.911 32.500 0.015 0.000 1.499 596 K HN 0.075 nan 8.250 nan 0.000 0.433 597 W N 0.851 122.118 121.300 -0.056 0.000 2.689 597 W HA 0.435 5.095 4.660 0.000 0.000 0.340 597 W C -0.814 175.661 176.519 -0.074 0.000 1.060 597 W CA -0.027 57.273 57.345 -0.075 0.000 1.218 597 W CB 1.755 31.166 29.460 -0.082 0.000 1.410 597 W HN 0.404 nan 8.180 nan 0.000 0.528 598 D N 2.197 122.664 120.400 0.112 0.000 2.498 598 D HA 0.306 4.946 4.640 0.000 0.000 0.247 598 D C -0.816 175.500 176.300 0.026 0.000 1.070 598 D CA -0.657 53.368 54.000 0.043 0.000 0.842 598 D CB 2.503 43.294 40.800 -0.014 0.000 1.361 598 D HN 0.149 nan 8.370 nan 0.000 0.484 599 L N 2.165 123.406 121.223 0.030 0.000 2.360 599 L HA 0.282 4.622 4.340 0.000 0.000 0.276 599 L C -0.648 176.240 176.870 0.031 0.000 1.121 599 L CA -0.022 54.835 54.840 0.028 0.000 0.845 599 L CB 0.879 42.962 42.059 0.040 0.000 1.143 599 L HN 0.047 nan 8.230 nan 0.000 0.452 600 V N 3.378 123.322 119.914 0.050 0.000 3.049 600 V HA 0.301 4.421 4.120 0.000 0.000 0.309 600 V C -0.499 175.721 176.094 0.209 0.000 1.148 600 V CA -1.201 61.158 62.300 0.097 0.000 0.990 600 V CB 2.503 34.349 31.823 0.039 0.000 1.039 600 V HN 0.710 nan 8.190 nan 0.000 0.430 601 N N 3.508 122.314 118.700 0.176 0.000 2.357 601 N HA 0.152 4.892 4.740 0.000 0.000 0.257 601 N C -2.522 173.119 175.510 0.219 0.000 1.250 601 N CA -0.783 52.361 53.050 0.157 0.000 0.862 601 N CB -0.054 38.488 38.487 0.093 0.000 1.066 601 N HN 0.378 nan 8.380 nan 0.000 0.468 602 P HA 0.044 nan 4.420 nan 0.000 0.269 602 P C -1.515 175.668 177.300 -0.194 0.000 1.217 602 P CA -0.781 62.268 63.100 -0.085 0.000 0.783 602 P CB 0.193 31.853 31.700 -0.067 0.000 0.898 603 P HA -0.028 nan 4.420 nan 0.000 0.237 603 P C -0.073 177.133 177.300 -0.155 0.000 1.178 603 P CA 0.859 63.794 63.100 -0.274 0.000 0.766 603 P CB 0.136 31.606 31.700 -0.383 0.000 0.876 604 V N -4.208 115.621 119.914 -0.141 0.000 2.962 604 V HA 0.562 4.682 4.120 0.000 0.000 0.313 604 V C -0.066 175.992 176.094 -0.060 0.000 1.099 604 V CA -1.550 60.698 62.300 -0.086 0.000 0.971 604 V CB 2.350 34.122 31.823 -0.085 0.000 1.028 604 V HN -0.338 nan 8.190 nan 0.000 0.430 605 K N 1.001 121.377 120.400 -0.040 0.000 2.187 605 K HA 0.289 4.609 4.320 0.000 0.000 0.247 605 K C 0.477 177.060 176.600 -0.028 0.000 1.019 605 K CA 0.126 56.398 56.287 -0.026 0.000 0.893 605 K CB 0.634 33.125 32.500 -0.015 0.000 1.025 605 K HN 0.998 nan 8.250 nan 0.000 0.500 606 T N 0.150 114.692 114.554 -0.021 0.000 2.766 606 T HA 0.285 4.635 4.350 0.000 0.000 0.295 606 T C -0.705 173.984 174.700 -0.019 0.000 1.024 606 T CA -0.525 61.560 62.100 -0.024 0.000 1.018 606 T CB 0.251 69.107 68.868 -0.020 0.000 1.002 606 T HN 0.303 nan 8.240 nan 0.000 0.532 607 L N 2.526 123.735 121.223 -0.024 0.000 2.376 607 L HA 0.612 4.952 4.340 0.000 0.000 0.275 607 L C -0.802 176.061 176.870 -0.013 0.000 0.987 607 L CA -0.017 54.823 54.840 -0.001 0.000 0.828 607 L CB 1.846 43.897 42.059 -0.013 0.000 1.249 607 L HN 0.628 nan 8.230 nan 0.000 0.409 608 T N 4.305 118.870 114.554 0.018 0.000 2.840 608 T HA 0.725 5.075 4.350 0.000 0.000 0.287 608 T C -1.148 173.589 174.700 0.061 0.000 0.991 608 T CA -0.363 61.723 62.100 -0.023 0.000 0.964 608 T CB 0.824 69.686 68.868 -0.010 0.000 0.954 608 T HN 0.860 nan 8.240 nan 0.000 0.438 609 H N 0.095 119.190 119.070 0.042 0.000 3.008 609 H HA 0.798 5.354 4.556 0.000 0.000 0.354 609 H C 0.024 175.369 175.328 0.028 0.000 1.252 609 H CA -1.115 54.965 56.048 0.054 0.000 1.117 609 H CB 0.723 30.556 29.762 0.118 0.000 1.857 609 H HN 0.732 nan 8.280 nan 0.000 0.547 610 G N -0.398 108.530 108.800 0.214 0.000 2.535 610 G HA2 0.589 4.549 3.960 0.000 0.000 0.303 610 G HA3 0.589 4.549 3.960 0.000 0.000 0.303 610 G C -0.444 174.561 174.900 0.175 0.000 1.237 610 G CA -0.572 44.596 45.100 0.114 0.000 0.986 610 G HN 0.903 nan 8.290 nan 0.000 0.494 611 A N -0.541 122.326 122.820 0.079 0.000 2.246 611 A HA 0.647 4.967 4.320 0.000 0.000 0.291 611 A C -0.050 177.559 177.584 0.042 0.000 1.103 611 A CA -0.478 51.597 52.037 0.062 0.000 0.844 611 A CB 0.762 19.772 19.000 0.016 0.000 1.136 611 A HN 0.586 nan 8.150 nan 0.000 0.500 612 N N -0.699 118.016 118.700 0.026 0.000 2.461 612 N HA 0.413 5.153 4.740 0.000 0.000 0.284 612 N C -1.052 174.476 175.510 0.031 0.000 1.049 612 N CA -0.070 52.991 53.050 0.018 0.000 0.889 612 N CB 1.622 40.115 38.487 0.010 0.000 1.365 612 N HN 0.485 nan 8.380 nan 0.000 0.499 613 S N 0.669 116.393 115.700 0.041 0.000 2.601 613 S HA 0.221 4.691 4.470 0.000 0.000 0.271 613 S C 0.163 174.837 174.600 0.122 0.000 1.305 613 S CA -0.607 57.632 58.200 0.065 0.000 1.022 613 S CB 1.211 64.452 63.200 0.068 0.000 0.940 613 S HN 0.422 nan 8.310 nan 0.000 0.525 614 V N 3.159 123.155 119.914 0.136 0.000 2.901 614 V HA 0.256 4.376 4.120 0.000 0.000 0.307 614 V C -0.745 175.511 176.094 0.269 0.000 1.084 614 V CA 0.654 63.068 62.300 0.191 0.000 1.184 614 V CB 0.334 32.252 31.823 0.158 0.000 0.941 614 V HN 0.659 nan 8.190 nan 0.000 0.493 615 F N 6.388 126.383 119.950 0.075 0.000 2.585 615 F HA 0.506 5.033 4.527 0.000 0.000 0.319 615 F C -0.707 175.116 175.800 0.040 0.000 1.165 615 F CA -1.151 56.889 58.000 0.065 0.000 0.949 615 F CB 1.437 40.495 39.000 0.096 0.000 1.218 615 F HN 0.542 nan 8.300 nan 0.000 0.453 616 N N 6.987 125.361 118.700 -0.543 0.000 2.511 616 N HA 0.175 4.915 4.740 0.000 0.000 0.249 616 N C 0.946 175.809 175.510 -1.078 0.000 0.971 616 N CA -0.819 51.840 53.050 -0.653 0.000 0.938 616 N CB 0.575 38.804 38.487 -0.430 0.000 1.131 616 N HN 0.783 nan 8.380 nan 0.000 0.505 617 W N 4.135 124.723 121.300 -1.185 0.000 2.321 617 W HA -0.173 4.488 4.660 0.000 0.000 0.306 617 W C 0.707 176.480 176.519 -1.243 0.000 1.217 617 W CA 0.476 57.028 57.345 -1.321 0.000 1.257 617 W CB -0.571 28.419 29.460 -0.783 0.000 1.145 617 W HN 0.476 nan 8.180 nan 0.000 0.509 618 R N 0.962 120.467 120.500 -1.658 0.000 2.200 618 R HA -0.145 4.195 4.340 0.000 0.000 0.234 618 R C 1.267 177.115 176.300 -0.752 0.000 1.127 618 R CA 1.422 56.711 56.100 -1.352 0.000 0.989 618 R CB -0.533 28.985 30.300 -1.303 0.000 0.869 618 R HN 0.163 nan 8.270 nan 0.000 0.459 619 N N 0.121 118.405 118.700 -0.694 0.000 2.567 619 N HA -0.068 4.672 4.740 0.000 0.000 0.195 619 N C -0.408 175.005 175.510 -0.163 0.000 1.242 619 N CA 0.634 53.465 53.050 -0.366 0.000 0.884 619 N CB 0.049 38.382 38.487 -0.257 0.000 1.007 619 N HN 0.383 nan 8.380 nan 0.000 0.450 620 W N 0.000 121.266 121.300 -0.056 0.000 2.388 620 W HA 0.000 4.660 4.660 0.000 0.000 0.303 620 W CA 0.000 57.352 57.345 0.012 0.000 1.226 620 W CB 0.000 29.499 29.460 0.066 0.000 1.126 620 W HN 0.000 nan 8.180 nan 0.000 0.535