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 2a98_1_A DATA FIRST_RESID 425 DATA SEQUENCE EDGRILKRFC QCEQRSLEQL MKDPLRPFVP AYYGMVLQDG QTFNQMEDLL DATA SEQUENCE ADFEGPSIMD CKMGSRTYLE EELVKARERP RPRKDMYEKM VAVDPGAPTP DATA SEQUENCE EEHAQGAVTK PRYMQWRETM SSTSTLGFRI EGIKKADGTC NTNFKKTQAL DATA SEQUENCE EQVTKVLEDF VDGDHVILQK YVACLEELRE ALEISPFFKT HEVVGSSLLF DATA SEQUENCE VHDHTGLAKV WMIDFGKTVA LPDHQTLSHR LPWAEGNRED GYLWGLDNMI DATA SEQUENCE CLLQGLAQS 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 425 E HA 0.000 nan 4.350 nan 0.000 0.291 425 E C 0.000 176.544 176.600 -0.094 0.000 1.382 425 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 425 E CB 0.000 29.620 29.700 -0.132 0.000 0.812 426 D N -0.659 119.676 120.400 -0.108 0.000 2.328 426 D HA 0.391 5.018 4.640 -0.021 0.000 0.243 426 D C 0.162 176.400 176.300 -0.103 0.000 1.324 426 D CA 0.785 54.731 54.000 -0.090 0.000 0.966 426 D CB 0.865 41.617 40.800 -0.080 0.000 1.324 426 D HN 0.689 nan 8.370 nan 0.000 0.549 427 G N 2.637 111.388 108.800 -0.081 0.000 2.155 427 G HA2 -0.310 3.637 3.960 -0.021 0.000 0.257 427 G HA3 -0.310 3.637 3.960 -0.021 0.000 0.257 427 G C 0.557 175.387 174.900 -0.116 0.000 0.983 427 G CA 0.345 45.398 45.100 -0.078 0.000 0.676 427 G HN 0.448 nan 8.290 nan 0.000 0.528 428 R N -0.989 119.429 120.500 -0.136 0.000 2.795 428 R HA 0.860 5.187 4.340 -0.021 0.000 0.275 428 R C -0.682 175.556 176.300 -0.103 0.000 0.981 428 R CA -0.680 55.325 56.100 -0.158 0.000 0.917 428 R CB 1.672 31.821 30.300 -0.251 0.000 1.202 428 R HN 0.227 nan 8.270 nan 0.000 0.469 429 I N 2.811 123.340 120.570 -0.069 0.000 2.647 429 I HA 0.418 4.576 4.170 -0.021 0.000 0.295 429 I C -1.266 174.823 176.117 -0.046 0.000 1.078 429 I CA -0.906 60.359 61.300 -0.059 0.000 1.048 429 I CB 1.641 39.621 38.000 -0.033 0.000 1.239 429 I HN 0.403 nan 8.210 nan 0.000 0.421 430 L N 6.563 127.718 121.223 -0.112 0.000 2.282 430 L HA 0.497 4.824 4.340 -0.021 0.000 0.288 430 L C -0.460 176.410 176.870 0.001 0.000 1.033 430 L CA -0.544 54.211 54.840 -0.141 0.000 0.807 430 L CB 1.441 43.148 42.059 -0.587 0.000 1.209 430 L HN 0.459 nan 8.230 nan 0.000 0.423 431 K N 3.822 124.352 120.400 0.217 0.000 2.270 431 K HA 0.321 4.628 4.320 -0.021 0.000 0.255 431 K C -0.118 176.769 176.600 0.479 0.000 0.936 431 K CA -0.874 55.585 56.287 0.287 0.000 0.809 431 K CB 1.577 34.191 32.500 0.189 0.000 1.131 431 K HN 0.472 nan 8.250 nan 0.000 0.427 432 R N 4.537 125.285 120.500 0.412 0.000 2.526 432 R HA -0.109 4.218 4.340 -0.021 0.000 0.319 432 R C -0.704 175.721 176.300 0.208 0.000 0.888 432 R CA 0.058 56.313 56.100 0.260 0.000 1.127 432 R CB -0.104 30.293 30.300 0.161 0.000 0.888 432 R HN 0.533 nan 8.270 nan 0.000 0.410 433 F N 6.029 125.990 119.950 0.018 0.000 2.623 433 F HA 0.014 4.529 4.527 -0.021 0.000 0.383 433 F C 0.269 176.089 175.800 0.033 0.000 1.077 433 F CA 0.251 58.275 58.000 0.039 0.000 1.268 433 F CB 0.226 39.220 39.000 -0.011 0.000 1.053 433 F HN 0.690 nan 8.300 nan 0.000 0.571 434 C N 5.450 124.346 119.300 -0.673 0.000 2.985 434 C HA 0.397 4.844 4.460 -0.021 0.000 0.314 434 C C 1.007 175.440 174.990 -0.927 0.000 1.215 434 C CA -0.718 57.853 59.018 -0.745 0.000 1.414 434 C CB 1.411 28.998 27.740 -0.255 0.000 1.842 434 C HN 0.986 nan 8.230 nan 0.000 0.477 435 Q N 0.660 120.060 119.800 -0.666 0.000 2.061 435 Q HA -0.189 4.138 4.340 -0.021 0.000 0.204 435 Q C 2.193 178.079 176.000 -0.189 0.000 0.984 435 Q CA 2.486 58.081 55.803 -0.348 0.000 0.846 435 Q CB -0.125 28.575 28.738 -0.064 0.000 0.902 435 Q HN 0.955 nan 8.270 nan 0.000 0.421 436 C N 0.837 120.062 119.300 -0.126 0.000 2.432 436 C HA -0.174 4.274 4.460 -0.021 0.000 0.277 436 C C 2.565 177.546 174.990 -0.016 0.000 1.249 436 C CA 1.299 60.301 59.018 -0.026 0.000 1.725 436 C CB -0.714 27.034 27.740 0.014 0.000 2.028 436 C HN 0.601 nan 8.230 nan 0.000 0.477 437 E N -0.308 119.854 120.200 -0.063 0.000 2.110 437 E HA -0.269 4.068 4.350 -0.021 0.000 0.193 437 E C 2.308 178.806 176.600 -0.170 0.000 0.988 437 E CA 1.401 57.780 56.400 -0.034 0.000 0.804 437 E CB -0.402 29.283 29.700 -0.026 0.000 0.745 437 E HN 0.770 nan 8.360 nan 0.000 0.458 438 Q N 0.618 120.277 119.800 -0.235 0.000 2.002 438 Q HA -0.253 4.074 4.340 -0.021 0.000 0.204 438 Q C 2.259 178.145 176.000 -0.189 0.000 0.988 438 Q CA 1.727 57.385 55.803 -0.242 0.000 0.843 438 Q CB -0.101 28.624 28.738 -0.022 0.000 0.908 438 Q HN 0.237 nan 8.270 nan 0.000 0.420 439 R N -0.151 120.308 120.500 -0.068 0.000 2.105 439 R HA -0.093 4.235 4.340 -0.021 0.000 0.239 439 R C 2.635 178.922 176.300 -0.021 0.000 1.135 439 R CA 1.542 57.641 56.100 -0.001 0.000 0.967 439 R CB -0.165 30.170 30.300 0.058 0.000 0.861 439 R HN 0.243 nan 8.270 nan 0.000 0.442 440 S N 1.216 116.890 115.700 -0.043 0.000 2.348 440 S HA -0.111 4.346 4.470 -0.021 0.000 0.221 440 S C 2.007 176.322 174.600 -0.475 0.000 1.033 440 S CA 1.096 59.203 58.200 -0.156 0.000 1.010 440 S CB -0.261 62.886 63.200 -0.088 0.000 0.891 440 S HN 0.191 nan 8.310 nan 0.000 0.442 441 L N 1.839 122.790 121.223 -0.454 0.000 1.990 441 L HA -0.225 4.102 4.340 -0.021 0.000 0.213 441 L C 2.809 179.494 176.870 -0.309 0.000 1.072 441 L CA 1.842 56.394 54.840 -0.480 0.000 0.755 441 L CB -0.945 40.710 42.059 -0.673 0.000 0.889 441 L HN 0.511 nan 8.230 nan 0.000 0.432 442 E N -0.196 119.879 120.200 -0.209 0.000 2.209 442 E HA -0.294 4.043 4.350 -0.021 0.000 0.196 442 E C 2.031 178.599 176.600 -0.053 0.000 0.993 442 E CA 1.217 57.609 56.400 -0.013 0.000 0.819 442 E CB -0.294 29.466 29.700 0.100 0.000 0.745 442 E HN 0.617 nan 8.360 nan 0.000 0.477 443 Q N 0.638 120.370 119.800 -0.115 0.000 2.049 443 Q HA 0.001 4.329 4.340 -0.021 0.000 0.198 443 Q C 2.398 178.256 176.000 -0.237 0.000 0.971 443 Q CA 0.949 56.692 55.803 -0.099 0.000 0.833 443 Q CB 0.003 28.762 28.738 0.035 0.000 0.896 443 Q HN 0.308 nan 8.270 nan 0.000 0.434 444 L N 0.167 121.085 121.223 -0.508 0.000 2.187 444 L HA -0.183 4.144 4.340 -0.021 0.000 0.213 444 L C 2.127 178.842 176.870 -0.258 0.000 1.100 444 L CA 0.501 55.016 54.840 -0.542 0.000 0.765 444 L CB -0.267 41.329 42.059 -0.772 0.000 0.904 444 L HN 0.358 nan 8.230 nan 0.000 0.437 445 M N -0.574 118.921 119.600 -0.174 0.000 2.632 445 M HA -0.137 4.331 4.480 -0.021 0.000 0.256 445 M C 1.389 177.651 176.300 -0.064 0.000 1.080 445 M CA 1.530 56.777 55.300 -0.088 0.000 1.084 445 M CB -0.689 31.889 32.600 -0.037 0.000 1.439 445 M HN 0.181 nan 8.290 nan 0.000 0.509 446 K N -0.946 119.415 120.400 -0.064 0.000 2.447 446 K HA 0.129 4.436 4.320 -0.021 0.000 0.205 446 K C -0.389 176.200 176.600 -0.019 0.000 1.059 446 K CA -0.100 56.170 56.287 -0.028 0.000 1.065 446 K CB 0.981 33.476 32.500 -0.009 0.000 0.885 446 K HN 0.136 nan 8.250 nan 0.000 0.545 447 D N -0.224 120.150 120.400 -0.042 0.000 2.272 447 D HA 0.178 4.806 4.640 -0.021 0.000 0.247 447 D C -1.943 174.356 176.300 -0.001 0.000 0.990 447 D CA -2.461 51.529 54.000 -0.017 0.000 0.931 447 D CB 1.750 42.515 40.800 -0.058 0.000 1.195 447 D HN -0.286 nan 8.370 nan 0.000 0.477 448 P HA -0.067 nan 4.420 nan 0.000 0.221 448 P C 0.869 178.219 177.300 0.084 0.000 1.145 448 P CA 0.934 64.062 63.100 0.048 0.000 0.795 448 P CB 0.106 31.838 31.700 0.054 0.000 0.775 449 L N -1.159 120.098 121.223 0.058 0.000 2.622 449 L HA 0.010 4.337 4.340 -0.021 0.000 0.233 449 L C 2.600 179.527 176.870 0.095 0.000 1.156 449 L CA 0.396 55.304 54.840 0.113 0.000 0.866 449 L CB -0.651 41.404 42.059 -0.007 0.000 0.980 449 L HN -0.055 nan 8.230 nan 0.000 0.448 450 R N 1.544 122.050 120.500 0.010 0.000 2.113 450 R HA -0.198 4.129 4.340 -0.021 0.000 0.244 450 R C -0.567 175.723 176.300 -0.016 0.000 1.142 450 R CA 2.056 58.143 56.100 -0.022 0.000 0.953 450 R CB -1.164 29.111 30.300 -0.042 0.000 0.860 450 R HN 0.221 nan 8.270 nan 0.000 0.438 451 P HA -0.098 nan 4.420 nan 0.000 0.225 451 P C 0.155 177.229 177.300 -0.377 0.000 1.148 451 P CA 1.191 64.114 63.100 -0.295 0.000 0.779 451 P CB 0.027 31.395 31.700 -0.555 0.000 0.780 452 F N -1.263 118.718 119.950 0.051 0.000 2.695 452 F HA 0.120 4.635 4.527 -0.020 0.000 0.303 452 F C 1.092 177.069 175.800 0.296 0.000 1.091 452 F CA -0.262 57.767 58.000 0.049 0.000 1.300 452 F CB 0.070 39.041 39.000 -0.048 0.000 1.071 452 F HN -0.244 nan 8.300 nan 0.000 0.578 453 V N -2.480 117.689 119.914 0.425 0.000 2.823 453 V HA 0.661 4.768 4.120 -0.021 0.000 0.312 453 V C -2.687 173.558 176.094 0.252 0.000 1.072 453 V CA -2.891 59.639 62.300 0.382 0.000 0.937 453 V CB 1.748 33.681 31.823 0.183 0.000 1.013 453 V HN -0.211 nan 8.190 nan 0.000 0.430 454 P HA 0.181 nan 4.420 nan 0.000 0.263 454 P C 0.251 177.574 177.300 0.039 0.000 1.195 454 P CA 0.583 63.655 63.100 -0.047 0.000 0.762 454 P CB 0.489 32.160 31.700 -0.049 0.000 0.799 455 A N 4.388 127.215 122.820 0.012 0.000 2.603 455 A HA -0.055 4.253 4.320 -0.021 0.000 0.235 455 A C -0.332 177.243 177.584 -0.015 0.000 1.035 455 A CA 0.459 52.452 52.037 -0.074 0.000 0.755 455 A CB -0.669 18.214 19.000 -0.196 0.000 0.954 455 A HN 0.581 nan 8.150 nan 0.000 0.511 456 Y N 2.849 123.015 120.300 -0.223 0.000 2.331 456 Y HA 0.498 5.036 4.550 -0.020 0.000 0.338 456 Y C -0.199 175.581 175.900 -0.200 0.000 0.976 456 Y CA -0.849 57.184 58.100 -0.112 0.000 1.137 456 Y CB 0.835 39.263 38.460 -0.053 0.000 1.172 456 Y HN 0.617 nan 8.280 nan 0.000 0.478 457 Y N 3.907 123.919 120.300 -0.479 0.000 2.449 457 Y HA 0.424 4.962 4.550 -0.021 0.000 0.254 457 Y C 1.417 176.991 175.900 -0.543 0.000 1.140 457 Y CA 0.603 58.464 58.100 -0.397 0.000 1.272 457 Y CB 0.532 38.887 38.460 -0.175 0.000 1.114 457 Y HN 0.891 nan 8.280 nan 0.000 0.525 458 G N 0.735 108.975 108.800 -0.934 0.000 2.337 458 G HA2 -0.061 3.886 3.960 -0.021 0.000 0.197 458 G HA3 -0.061 3.886 3.960 -0.021 0.000 0.197 458 G C -0.743 174.113 174.900 -0.073 0.000 1.238 458 G CA -0.453 44.349 45.100 -0.496 0.000 1.119 458 G HN 0.049 nan 8.290 nan 0.000 0.514 459 M N -0.940 118.699 119.600 0.066 0.000 2.761 459 M HA 0.933 5.400 4.480 -0.021 0.000 0.305 459 M C -0.360 175.993 176.300 0.088 0.000 1.235 459 M CA -1.166 54.220 55.300 0.144 0.000 0.850 459 M CB 2.088 34.770 32.600 0.137 0.000 1.744 459 M HN 1.834 nan 8.290 nan 0.000 0.480 460 V N 1.062 121.051 119.914 0.124 0.000 3.178 460 V HA 0.682 4.789 4.120 -0.021 0.000 0.302 460 V C -2.309 173.870 176.094 0.143 0.000 1.262 460 V CA -0.739 61.629 62.300 0.114 0.000 1.030 460 V CB 2.707 34.594 31.823 0.108 0.000 1.074 460 V HN 0.845 nan 8.190 nan 0.000 0.438 461 L N 3.951 125.234 121.223 0.100 0.000 2.334 461 L HA 0.817 5.144 4.340 -0.021 0.000 0.276 461 L C -0.244 176.722 176.870 0.159 0.000 1.014 461 L CA 0.246 55.145 54.840 0.099 0.000 0.815 461 L CB 1.495 43.564 42.059 0.017 0.000 1.268 461 L HN 0.895 nan 8.230 nan 0.000 0.428 462 Q N 1.230 121.172 119.800 0.236 0.000 2.403 462 Q HA 0.252 4.579 4.340 -0.021 0.000 0.267 462 Q C -1.276 174.855 176.000 0.218 0.000 0.991 462 Q CA -0.565 55.365 55.803 0.213 0.000 0.906 462 Q CB 1.642 30.507 28.738 0.210 0.000 1.422 462 Q HN 0.669 nan 8.270 nan 0.000 0.400 463 D N 2.392 122.866 120.400 0.124 0.000 2.702 463 D HA -0.236 4.391 4.640 -0.021 0.000 0.233 463 D C 0.528 176.880 176.300 0.085 0.000 1.164 463 D CA 1.943 56.002 54.000 0.100 0.000 0.638 463 D CB -0.969 39.899 40.800 0.114 0.000 1.041 463 D HN 1.077 nan 8.370 nan 0.000 0.422 464 G N -0.389 108.444 108.800 0.055 0.000 2.143 464 G HA2 -0.318 3.630 3.960 -0.021 0.000 0.249 464 G HA3 -0.318 3.630 3.960 -0.021 0.000 0.249 464 G C 0.154 175.035 174.900 -0.032 0.000 0.981 464 G CA 0.691 45.799 45.100 0.013 0.000 0.665 464 G HN 0.517 nan 8.290 nan 0.000 0.528 465 Q N -0.743 119.017 119.800 -0.066 0.000 2.484 465 Q HA 0.708 5.036 4.340 -0.021 0.000 0.285 465 Q C -0.210 175.538 176.000 -0.420 0.000 1.097 465 Q CA -0.282 55.355 55.803 -0.276 0.000 0.802 465 Q CB 2.088 30.556 28.738 -0.450 0.000 1.444 465 Q HN 0.444 nan 8.270 nan 0.000 0.429 466 T N -0.904 113.340 114.554 -0.517 0.000 2.855 466 T HA 0.770 5.108 4.350 -0.021 0.000 0.281 466 T C -1.254 173.167 174.700 -0.465 0.000 1.007 466 T CA -0.332 61.524 62.100 -0.406 0.000 1.009 466 T CB 0.442 69.100 68.868 -0.349 0.000 0.983 466 T HN 0.330 nan 8.240 nan 0.000 0.455 467 F N 2.115 122.115 119.950 0.083 0.000 2.565 467 F HA 0.488 5.002 4.527 -0.021 0.000 0.313 467 F C 0.297 176.262 175.800 0.275 0.000 1.091 467 F CA -1.244 56.869 58.000 0.187 0.000 0.915 467 F CB 1.974 41.043 39.000 0.115 0.000 1.208 467 F HN 0.466 nan 8.300 nan 0.000 0.453 468 N N 2.279 121.322 118.700 0.571 0.000 2.430 468 N HA 0.098 4.826 4.740 -0.021 0.000 0.265 468 N C -0.640 175.117 175.510 0.411 0.000 1.100 468 N CA -0.221 53.155 53.050 0.543 0.000 0.961 468 N CB 1.316 40.094 38.487 0.485 0.000 1.075 468 N HN 0.674 nan 8.380 nan 0.000 0.478 469 Q N 2.848 122.846 119.800 0.330 0.000 2.267 469 Q HA 0.371 4.698 4.340 -0.021 0.000 0.255 469 Q C -0.796 175.373 176.000 0.282 0.000 0.923 469 Q CA -0.207 55.716 55.803 0.201 0.000 0.925 469 Q CB 0.665 29.458 28.738 0.092 0.000 1.195 469 Q HN 0.426 nan 8.270 nan 0.000 0.417 470 M N 2.131 121.867 119.600 0.227 0.000 2.593 470 M HA 0.294 4.762 4.480 -0.021 0.000 0.290 470 M C -0.803 175.621 176.300 0.206 0.000 1.244 470 M CA -0.770 54.694 55.300 0.272 0.000 0.857 470 M CB 1.846 34.559 32.600 0.188 0.000 1.738 470 M HN 0.716 nan 8.290 nan 0.000 0.461 471 E N 1.688 122.030 120.200 0.238 0.000 2.415 471 E HA -0.035 4.302 4.350 -0.021 0.000 0.263 471 E C -0.900 175.689 176.600 -0.019 0.000 0.995 471 E CA 0.009 56.494 56.400 0.142 0.000 0.915 471 E CB 0.702 30.463 29.700 0.101 0.000 0.951 471 E HN 0.496 nan 8.360 nan 0.000 0.449 472 D N 4.810 125.185 120.400 -0.041 0.000 2.338 472 D HA 0.015 4.643 4.640 -0.021 0.000 0.255 472 D C 0.876 177.109 176.300 -0.111 0.000 1.237 472 D CA 0.026 53.986 54.000 -0.068 0.000 0.883 472 D CB 0.573 41.348 40.800 -0.042 0.000 1.087 472 D HN 0.514 nan 8.370 nan 0.000 0.485 473 L N 3.317 124.410 121.223 -0.217 0.000 2.291 473 L HA -0.059 4.268 4.340 -0.021 0.000 0.214 473 L C 1.840 178.666 176.870 -0.073 0.000 1.120 473 L CA 0.489 55.059 54.840 -0.449 0.000 0.799 473 L CB -0.185 41.437 42.059 -0.729 0.000 0.925 473 L HN 0.506 nan 8.230 nan 0.000 0.446 474 L N -0.666 120.584 121.223 0.044 0.000 2.599 474 L HA 0.071 4.399 4.340 -0.021 0.000 0.230 474 L C 2.713 179.773 176.870 0.316 0.000 1.141 474 L CA 0.129 55.110 54.840 0.235 0.000 0.877 474 L CB -0.686 41.432 42.059 0.099 0.000 1.009 474 L HN 0.144 nan 8.230 nan 0.000 0.447 475 A N 0.734 123.653 122.820 0.164 0.000 1.892 475 A HA -0.244 4.063 4.320 -0.021 0.000 0.218 475 A C 1.815 179.450 177.584 0.086 0.000 1.188 475 A CA 2.123 54.216 52.037 0.092 0.000 0.631 475 A CB -0.415 18.606 19.000 0.034 0.000 0.822 475 A HN 0.340 nan 8.150 nan 0.000 0.447 476 D N -1.460 118.966 120.400 0.043 0.000 2.371 476 D HA 0.114 4.741 4.640 -0.021 0.000 0.221 476 D C -0.181 175.956 176.300 -0.271 0.000 0.986 476 D CA 0.383 54.288 54.000 -0.158 0.000 0.899 476 D CB -0.144 40.480 40.800 -0.293 0.000 0.902 476 D HN 0.421 nan 8.370 nan 0.000 0.530 477 F N 0.558 120.547 119.950 0.064 0.000 2.399 477 F HA 0.294 4.808 4.527 -0.021 0.000 0.328 477 F C 0.953 176.785 175.800 0.053 0.000 1.084 477 F CA -0.849 57.188 58.000 0.062 0.000 1.053 477 F CB 1.271 40.324 39.000 0.089 0.000 1.209 477 F HN -0.378 nan 8.300 nan 0.000 0.502 478 E N 0.900 121.252 120.200 0.253 0.000 2.183 478 E HA 0.409 4.746 4.350 -0.021 0.000 0.250 478 E C 0.036 176.788 176.600 0.253 0.000 0.901 478 E CA -0.313 56.213 56.400 0.211 0.000 0.741 478 E CB 0.796 30.614 29.700 0.198 0.000 1.182 478 E HN 0.888 nan 8.360 nan 0.000 0.425 479 G N 5.134 114.041 108.800 0.178 0.000 2.324 479 G HA2 -0.189 3.758 3.960 -0.021 0.000 0.292 479 G HA3 -0.189 3.758 3.960 -0.021 0.000 0.292 479 G C -2.243 172.717 174.900 0.100 0.000 1.079 479 G CA -0.354 44.820 45.100 0.123 0.000 1.026 479 G HN 0.454 nan 8.290 nan 0.000 0.506 480 P HA 0.367 nan 4.420 nan 0.000 0.269 480 P C 0.302 177.532 177.300 -0.117 0.000 1.215 480 P CA 0.093 63.166 63.100 -0.046 0.000 0.780 480 P CB 1.161 32.769 31.700 -0.154 0.000 0.898 481 S N 1.129 116.646 115.700 -0.304 0.000 2.616 481 S HA 0.588 5.046 4.470 -0.021 0.000 0.277 481 S C 0.257 174.886 174.600 0.047 0.000 1.234 481 S CA -0.444 57.612 58.200 -0.240 0.000 1.028 481 S CB 0.122 62.859 63.200 -0.772 0.000 0.988 481 S HN 0.303 nan 8.310 nan 0.000 0.522 482 I N 2.460 123.274 120.570 0.407 0.000 2.610 482 I HA 0.386 4.543 4.170 -0.021 0.000 0.289 482 I C -0.802 175.362 176.117 0.079 0.000 1.163 482 I CA -0.142 61.322 61.300 0.273 0.000 1.044 482 I CB 1.807 39.866 38.000 0.098 0.000 1.251 482 I HN 0.467 nan 8.210 nan 0.000 0.424 483 M N 6.177 125.673 119.600 -0.174 0.000 2.393 483 M HA 0.473 4.940 4.480 -0.021 0.000 0.299 483 M C -2.150 174.020 176.300 -0.216 0.000 1.103 483 M CA -0.364 54.605 55.300 -0.552 0.000 0.910 483 M CB 2.319 34.052 32.600 -1.445 0.000 1.659 483 M HN 0.540 nan 8.290 nan 0.000 0.445 484 D N 4.598 124.892 120.400 -0.177 0.000 2.408 484 D HA 0.405 5.032 4.640 -0.021 0.000 0.243 484 D C -1.769 174.463 176.300 -0.114 0.000 1.075 484 D CA -0.176 53.787 54.000 -0.062 0.000 0.832 484 D CB 1.481 42.267 40.800 -0.023 0.000 1.162 484 D HN 0.748 nan 8.370 nan 0.000 0.515 485 C N 4.484 123.746 119.300 -0.063 0.000 2.298 485 C HA 0.388 4.835 4.460 -0.021 0.000 0.323 485 C C 0.438 175.418 174.990 -0.017 0.000 1.284 485 C CA -1.019 57.962 59.018 -0.061 0.000 1.577 485 C CB 0.526 28.224 27.740 -0.068 0.000 2.249 485 C HN 0.555 nan 8.230 nan 0.000 0.497 486 K N 3.265 123.656 120.400 -0.016 0.000 2.401 486 K HA 0.315 4.622 4.320 -0.021 0.000 0.278 486 K C -0.229 176.364 176.600 -0.012 0.000 1.018 486 K CA 0.316 56.597 56.287 -0.010 0.000 0.981 486 K CB 0.369 32.864 32.500 -0.008 0.000 0.933 486 K HN 0.562 nan 8.250 nan 0.000 0.477 487 M N 3.001 122.573 119.600 -0.047 0.000 2.294 487 M HA 0.452 4.920 4.480 -0.021 0.000 0.335 487 M C 0.065 176.305 176.300 -0.100 0.000 1.079 487 M CA -0.338 54.863 55.300 -0.165 0.000 0.982 487 M CB 0.707 33.021 32.600 -0.476 0.000 1.651 487 M HN 0.913 nan 8.290 nan 0.000 0.437 488 G N 1.567 110.336 108.800 -0.051 0.000 2.392 488 G HA2 -0.026 3.921 3.960 -0.021 0.000 0.677 488 G HA3 -0.026 3.921 3.960 -0.021 0.000 0.677 488 G C -0.025 174.948 174.900 0.123 0.000 1.334 488 G CA -0.145 45.001 45.100 0.078 0.000 0.961 488 G HN 0.727 nan 8.290 nan 0.000 0.616 489 S N -0.992 114.818 115.700 0.184 0.000 2.486 489 S HA 0.261 4.719 4.470 -0.021 0.000 0.220 489 S C 0.964 175.564 174.600 0.000 0.000 1.011 489 S CA 1.060 59.367 58.200 0.177 0.000 0.921 489 S CB 0.408 63.751 63.200 0.238 0.000 0.785 489 S HN 0.866 nan 8.310 nan 0.000 0.517 490 R N 1.248 121.676 120.500 -0.120 0.000 2.599 490 R HA 0.439 4.767 4.340 -0.021 0.000 0.295 490 R C 0.113 176.229 176.300 -0.306 0.000 0.963 490 R CA 0.129 55.995 56.100 -0.389 0.000 0.883 490 R CB 1.485 31.297 30.300 -0.813 0.000 1.171 490 R HN 0.212 nan 8.270 nan 0.000 0.450 491 T N -0.204 114.185 114.554 -0.275 0.000 3.044 491 T HA 0.186 4.524 4.350 -0.021 0.000 0.260 491 T C -0.120 174.567 174.700 -0.022 0.000 1.019 491 T CA -0.172 61.880 62.100 -0.080 0.000 0.921 491 T CB -0.208 68.679 68.868 0.032 0.000 1.053 491 T HN 0.508 nan 8.240 nan 0.000 0.533 492 Y N 0.444 120.683 120.300 -0.101 0.000 2.509 492 Y HA 0.789 5.325 4.550 -0.024 0.000 0.341 492 Y C -0.377 175.465 175.900 -0.096 0.000 1.038 492 Y CA -2.477 55.583 58.100 -0.068 0.000 1.089 492 Y CB 0.794 39.222 38.460 -0.053 0.000 1.241 492 Y HN -0.121 nan 8.280 nan 0.000 0.468 493 L N 2.130 123.381 121.223 0.047 0.000 2.452 493 L HA 0.159 4.487 4.340 -0.021 0.000 0.267 493 L C 1.423 178.333 176.870 0.065 0.000 1.188 493 L CA -0.024 54.818 54.840 0.003 0.000 0.821 493 L CB 0.663 42.749 42.059 0.046 0.000 1.102 493 L HN 0.862 nan 8.230 nan 0.000 0.470 494 E N 0.614 120.838 120.200 0.040 0.000 2.150 494 E HA -0.190 4.147 4.350 -0.021 0.000 0.193 494 E C 0.987 177.674 176.600 0.145 0.000 0.985 494 E CA 1.202 57.682 56.400 0.133 0.000 0.814 494 E CB 0.251 30.047 29.700 0.161 0.000 0.752 494 E HN 0.605 nan 8.360 nan 0.000 0.466 495 E N 0.283 120.543 120.200 0.101 0.000 2.485 495 E HA -0.083 4.254 4.350 -0.021 0.000 0.194 495 E C 1.080 177.733 176.600 0.087 0.000 1.098 495 E CA 0.309 56.759 56.400 0.084 0.000 0.878 495 E CB 0.147 29.882 29.700 0.058 0.000 0.939 495 E HN 0.129 nan 8.360 nan 0.000 0.503 496 E N -0.037 120.234 120.200 0.118 0.000 2.276 496 E HA 0.070 4.407 4.350 -0.021 0.000 0.193 496 E C 1.290 177.943 176.600 0.087 0.000 0.983 496 E CA 0.224 56.686 56.400 0.104 0.000 0.861 496 E CB 0.131 29.917 29.700 0.142 0.000 0.817 496 E HN 0.278 nan 8.360 nan 0.000 0.485 497 L N -0.587 120.716 121.223 0.133 0.000 2.298 497 L HA 0.196 4.524 4.340 -0.021 0.000 0.209 497 L C 1.838 178.772 176.870 0.107 0.000 1.084 497 L CA 0.749 55.663 54.840 0.124 0.000 0.816 497 L CB 0.182 42.388 42.059 0.245 0.000 0.967 497 L HN 0.104 nan 8.230 nan 0.000 0.460 498 V N -1.146 118.834 119.914 0.111 0.000 3.623 498 V HA 0.012 4.119 4.120 -0.021 0.000 0.271 498 V C 1.698 177.827 176.094 0.058 0.000 1.248 498 V CA 0.810 63.160 62.300 0.083 0.000 1.156 498 V CB -0.366 31.508 31.823 0.085 0.000 0.870 498 V HN 0.422 nan 8.190 nan 0.000 0.453 499 K N -0.639 119.795 120.400 0.056 0.000 2.402 499 K HA 0.402 4.709 4.320 -0.021 0.000 0.204 499 K C 1.589 178.209 176.600 0.033 0.000 1.056 499 K CA 0.604 56.915 56.287 0.041 0.000 1.069 499 K CB 0.700 33.225 32.500 0.041 0.000 0.888 499 K HN 0.394 nan 8.250 nan 0.000 0.546 500 A N 0.550 123.391 122.820 0.035 0.000 2.218 500 A HA 0.077 4.384 4.320 -0.021 0.000 0.209 500 A C 1.738 179.333 177.584 0.019 0.000 1.168 500 A CA 0.491 52.541 52.037 0.022 0.000 0.804 500 A CB 0.055 19.064 19.000 0.013 0.000 0.834 500 A HN 0.107 nan 8.150 nan 0.000 0.482 501 R N -0.933 119.582 120.500 0.025 0.000 2.167 501 R HA 0.112 4.440 4.340 -0.021 0.000 0.201 501 R C 1.652 177.962 176.300 0.016 0.000 1.024 501 R CA 0.757 56.869 56.100 0.021 0.000 1.053 501 R CB 0.033 30.348 30.300 0.026 0.000 0.987 501 R HN 0.537 nan 8.270 nan 0.000 0.493 502 E N 0.123 120.335 120.200 0.019 0.000 2.158 502 E HA -0.076 4.261 4.350 -0.021 0.000 0.191 502 E C 0.165 176.772 176.600 0.012 0.000 0.982 502 E CA 0.717 57.127 56.400 0.015 0.000 0.823 502 E CB 0.372 30.083 29.700 0.018 0.000 0.766 502 E HN -0.158 nan 8.360 nan 0.000 0.468 503 R N 0.812 121.319 120.500 0.012 0.000 3.107 503 R HA 0.154 4.481 4.340 -0.021 0.000 0.251 503 R C -2.903 173.401 176.300 0.008 0.000 1.818 503 R CA -1.859 54.246 56.100 0.009 0.000 1.228 503 R CB 0.534 30.839 30.300 0.009 0.000 1.459 503 R HN -0.109 nan 8.270 nan 0.000 0.520 504 P HA 0.317 nan 4.420 nan 0.000 0.276 504 P C -0.843 176.455 177.300 -0.003 0.000 1.230 504 P CA -0.337 62.764 63.100 0.001 0.000 0.776 504 P CB 0.873 32.572 31.700 -0.002 0.000 0.888 505 R N 3.365 123.863 120.500 -0.003 0.000 2.487 505 R HA 0.374 4.701 4.340 -0.021 0.000 0.288 505 R C -2.465 173.828 176.300 -0.012 0.000 1.394 505 R CA -1.651 54.445 56.100 -0.007 0.000 1.155 505 R CB 0.903 31.202 30.300 -0.003 0.000 1.156 505 R HN 0.411 nan 8.270 nan 0.000 0.553 506 P HA 0.230 nan 4.420 nan 0.000 0.271 506 P C -0.338 176.943 177.300 -0.032 0.000 1.218 506 P CA -0.295 62.789 63.100 -0.027 0.000 0.780 506 P CB 0.926 32.602 31.700 -0.039 0.000 0.901 507 R N 2.068 122.548 120.500 -0.034 0.000 2.534 507 R HA 0.260 4.587 4.340 -0.021 0.000 0.301 507 R C 0.866 177.145 176.300 -0.036 0.000 0.961 507 R CA -0.728 55.347 56.100 -0.042 0.000 0.871 507 R CB 2.099 32.363 30.300 -0.060 0.000 1.170 507 R HN 0.458 nan 8.270 nan 0.000 0.446 508 K N 1.016 121.397 120.400 -0.031 0.000 2.001 508 K HA -0.155 4.153 4.320 -0.021 0.000 0.208 508 K C 0.910 177.514 176.600 0.008 0.000 1.048 508 K CA 1.135 57.419 56.287 -0.004 0.000 0.932 508 K CB 0.075 32.568 32.500 -0.012 0.000 0.715 508 K HN 0.540 nan 8.250 nan 0.000 0.437 509 D N 0.400 120.778 120.400 -0.036 0.000 4.269 509 D HA -0.304 4.323 4.640 -0.021 0.000 0.343 509 D C 1.684 177.892 176.300 -0.152 0.000 1.351 509 D CA 2.285 56.234 54.000 -0.084 0.000 1.052 509 D CB -0.156 40.576 40.800 -0.114 0.000 0.912 509 D HN 0.235 nan 8.370 nan 0.000 0.642 510 M N -1.788 117.679 119.600 -0.221 0.000 2.466 510 M HA -0.070 4.398 4.480 -0.021 0.000 0.265 510 M C 1.998 178.146 176.300 -0.253 0.000 1.122 510 M CA 0.138 55.139 55.300 -0.498 0.000 1.157 510 M CB 0.008 32.223 32.600 -0.643 0.000 1.352 510 M HN 0.105 nan 8.290 nan 0.000 0.464 511 Y N 2.086 122.274 120.300 -0.187 0.000 2.097 511 Y HA -0.284 4.253 4.550 -0.022 0.000 0.282 511 Y C 2.039 177.878 175.900 -0.101 0.000 1.152 511 Y CA 2.077 60.104 58.100 -0.122 0.000 1.136 511 Y CB -0.223 38.188 38.460 -0.082 0.000 0.975 511 Y HN 0.233 nan 8.280 nan 0.000 0.498 512 E N 0.119 120.268 120.200 -0.085 0.000 2.051 512 E HA -0.234 4.103 4.350 -0.021 0.000 0.192 512 E C 2.155 178.682 176.600 -0.122 0.000 0.991 512 E CA 1.512 57.834 56.400 -0.130 0.000 0.799 512 E CB -0.290 29.406 29.700 -0.007 0.000 0.748 512 E HN 0.455 nan 8.360 nan 0.000 0.449 513 K N 0.373 120.725 120.400 -0.079 0.000 2.209 513 K HA -0.106 4.202 4.320 -0.021 0.000 0.204 513 K C 2.097 178.786 176.600 0.149 0.000 1.048 513 K CA 0.962 57.272 56.287 0.039 0.000 0.940 513 K CB -0.039 32.480 32.500 0.032 0.000 0.729 513 K HN 0.113 nan 8.250 nan 0.000 0.451 514 M N -0.171 119.415 119.600 -0.023 0.000 2.134 514 M HA -0.114 4.353 4.480 -0.021 0.000 0.262 514 M C 1.777 177.881 176.300 -0.326 0.000 1.076 514 M CA 1.321 56.422 55.300 -0.331 0.000 1.143 514 M CB 0.167 32.416 32.600 -0.585 0.000 1.346 514 M HN -0.101 nan 8.290 nan 0.000 0.421 515 V N 1.172 120.844 119.914 -0.404 0.000 2.594 515 V HA -0.201 3.906 4.120 -0.021 0.000 0.253 515 V C 2.487 178.498 176.094 -0.137 0.000 1.069 515 V CA 1.719 63.820 62.300 -0.333 0.000 1.082 515 V CB -1.150 30.356 31.823 -0.527 0.000 0.680 515 V HN 0.653 nan 8.190 nan 0.000 0.469 516 A N -1.040 121.731 122.820 -0.081 0.000 2.168 516 A HA -0.002 4.305 4.320 -0.021 0.000 0.215 516 A C 2.127 179.741 177.584 0.050 0.000 1.152 516 A CA 1.507 53.538 52.037 -0.009 0.000 0.716 516 A CB -0.097 18.907 19.000 0.006 0.000 0.794 516 A HN 0.382 nan 8.150 nan 0.000 0.465 517 V N -0.997 118.981 119.914 0.107 0.000 2.721 517 V HA 0.132 4.239 4.120 -0.021 0.000 0.236 517 V C 0.047 176.246 176.094 0.174 0.000 1.116 517 V CA 0.996 63.411 62.300 0.191 0.000 1.148 517 V CB 0.209 32.273 31.823 0.401 0.000 0.886 517 V HN 0.489 nan 8.190 nan 0.000 0.490 518 D N 1.244 121.750 120.400 0.178 0.000 2.402 518 D HA 0.327 4.955 4.640 -0.021 0.000 0.252 518 D C -2.898 173.405 176.300 0.006 0.000 1.294 518 D CA -2.043 52.034 54.000 0.129 0.000 0.948 518 D CB 2.227 43.186 40.800 0.266 0.000 1.202 518 D HN 0.146 nan 8.370 nan 0.000 0.561 519 P HA 0.280 nan 4.420 nan 0.000 0.275 519 P C 0.903 178.235 177.300 0.053 0.000 1.228 519 P CA 0.236 63.325 63.100 -0.020 0.000 0.786 519 P CB 1.075 32.759 31.700 -0.026 0.000 0.927 520 G N 1.773 110.673 108.800 0.167 0.000 2.189 520 G HA2 -0.370 3.577 3.960 -0.021 0.000 0.267 520 G HA3 -0.370 3.577 3.960 -0.021 0.000 0.267 520 G C 1.134 176.064 174.900 0.049 0.000 0.975 520 G CA 0.632 45.850 45.100 0.197 0.000 0.644 520 G HN 0.724 nan 8.290 nan 0.000 0.537 521 A N 0.662 123.479 122.820 -0.005 0.000 1.933 521 A HA 0.319 4.626 4.320 -0.021 0.000 0.218 521 A C -0.043 177.437 177.584 -0.174 0.000 1.175 521 A CA 1.653 53.642 52.037 -0.078 0.000 0.628 521 A CB -0.975 17.926 19.000 -0.165 0.000 0.814 521 A HN 0.513 nan 8.150 nan 0.000 0.444 522 P HA 0.152 nan 4.420 nan 0.000 0.270 522 P C 0.319 177.416 177.300 -0.337 0.000 1.221 522 P CA 0.513 63.499 63.100 -0.190 0.000 0.788 522 P CB 0.273 31.987 31.700 0.024 0.000 0.904 523 T N -1.850 112.539 114.554 -0.275 0.000 2.918 523 T HA 0.315 4.652 4.350 -0.021 0.000 0.283 523 T C -1.948 172.531 174.700 -0.369 0.000 1.001 523 T CA -1.946 60.004 62.100 -0.251 0.000 1.041 523 T CB 0.533 69.329 68.868 -0.119 0.000 1.028 523 T HN 0.142 nan 8.240 nan 0.000 0.511 524 P HA -0.030 nan 4.420 nan 0.000 0.223 524 P C 0.842 178.120 177.300 -0.037 0.000 1.144 524 P CA 0.890 63.924 63.100 -0.109 0.000 0.783 524 P CB 0.094 31.785 31.700 -0.014 0.000 0.771 525 E N -0.506 119.655 120.200 -0.065 0.000 2.102 525 E HA -0.080 4.257 4.350 -0.021 0.000 0.190 525 E C 1.916 178.483 176.600 -0.054 0.000 0.971 525 E CA 0.750 57.124 56.400 -0.042 0.000 0.821 525 E CB -0.591 29.085 29.700 -0.040 0.000 0.777 525 E HN 0.337 nan 8.360 nan 0.000 0.460 526 E N 0.070 120.227 120.200 -0.073 0.000 2.085 526 E HA -0.221 4.116 4.350 -0.021 0.000 0.194 526 E C 1.816 178.378 176.600 -0.063 0.000 0.994 526 E CA 1.040 57.402 56.400 -0.063 0.000 0.801 526 E CB -0.155 29.537 29.700 -0.013 0.000 0.743 526 E HN 0.320 nan 8.360 nan 0.000 0.453 527 H N 0.592 119.655 119.070 -0.011 0.000 2.252 527 H HA -0.153 4.391 4.556 -0.020 0.000 0.292 527 H C 2.109 177.343 175.328 -0.156 0.000 1.082 527 H CA 1.697 57.739 56.048 -0.010 0.000 1.229 527 H CB -0.826 28.962 29.762 0.043 0.000 1.353 527 H HN 0.242 nan 8.280 nan 0.000 0.488 528 A N 0.548 123.390 122.820 0.037 0.000 2.125 528 A HA -0.165 4.142 4.320 -0.021 0.000 0.219 528 A C 2.279 179.800 177.584 -0.104 0.000 1.156 528 A CA 1.519 53.535 52.037 -0.034 0.000 0.671 528 A CB -0.336 18.658 19.000 -0.010 0.000 0.794 528 A HN 0.509 nan 8.150 nan 0.000 0.459 529 Q N -1.928 117.776 119.800 -0.159 0.000 2.302 529 Q HA 0.179 4.506 4.340 -0.021 0.000 0.202 529 Q C 1.136 176.956 176.000 -0.301 0.000 0.936 529 Q CA 0.395 56.086 55.803 -0.186 0.000 0.886 529 Q CB 0.092 28.737 28.738 -0.155 0.000 0.986 529 Q HN 0.843 nan 8.270 nan 0.000 0.487 530 G N 0.980 109.434 108.800 -0.576 0.000 2.273 530 G HA2 -0.213 3.734 3.960 -0.021 0.000 0.280 530 G HA3 -0.213 3.734 3.960 -0.021 0.000 0.280 530 G C -0.211 174.277 174.900 -0.686 0.000 1.047 530 G CA 0.384 44.904 45.100 -0.967 0.000 0.869 530 G HN 0.504 nan 8.290 nan 0.000 0.502 531 A N -1.563 120.944 122.820 -0.522 0.000 2.488 531 A HA 0.939 5.247 4.320 -0.021 0.000 0.295 531 A C -0.212 177.350 177.584 -0.037 0.000 1.045 531 A CA 0.036 51.981 52.037 -0.154 0.000 0.703 531 A CB 1.889 20.814 19.000 -0.124 0.000 1.271 531 A HN 1.961 nan 8.150 nan 0.000 0.400 532 V N 0.012 119.945 119.914 0.032 0.000 2.864 532 V HA 0.936 5.044 4.120 -0.021 0.000 0.314 532 V C 0.260 176.362 176.094 0.014 0.000 1.073 532 V CA -0.021 62.299 62.300 0.035 0.000 0.956 532 V CB 1.326 33.192 31.823 0.071 0.000 1.023 532 V HN 1.541 nan 8.190 nan 0.000 0.435 533 T N 0.084 114.647 114.554 0.015 0.000 2.828 533 T HA 0.288 4.625 4.350 -0.021 0.000 0.290 533 T C 0.890 175.610 174.700 0.034 0.000 1.019 533 T CA 0.501 62.606 62.100 0.010 0.000 1.031 533 T CB 1.165 70.031 68.868 -0.003 0.000 1.001 533 T HN 1.040 nan 8.240 nan 0.000 0.531 534 K N 1.223 121.637 120.400 0.024 0.000 2.002 534 K HA -0.005 4.302 4.320 -0.021 0.000 0.209 534 K C -0.854 175.754 176.600 0.014 0.000 1.048 534 K CA 1.178 57.500 56.287 0.058 0.000 0.930 534 K CB -1.185 31.345 32.500 0.050 0.000 0.714 534 K HN 0.457 nan 8.250 nan 0.000 0.438 535 P HA -0.148 nan 4.420 nan 0.000 0.217 535 P C 0.757 177.872 177.300 -0.309 0.000 1.150 535 P CA 1.204 64.043 63.100 -0.433 0.000 0.832 535 P CB -0.003 31.460 31.700 -0.396 0.000 0.787 536 R N -0.585 119.855 120.500 -0.100 0.000 2.080 536 R HA -0.221 4.107 4.340 -0.021 0.000 0.236 536 R C 2.342 178.705 176.300 0.105 0.000 1.137 536 R CA 1.761 57.862 56.100 0.001 0.000 0.943 536 R CB -1.921 28.392 30.300 0.021 0.000 0.846 536 R HN 0.106 nan 8.270 nan 0.000 0.431 537 Y N 0.370 120.682 120.300 0.021 0.000 2.070 537 Y HA -0.241 4.296 4.550 -0.022 0.000 0.280 537 Y C 1.971 177.997 175.900 0.210 0.000 1.148 537 Y CA 2.355 60.530 58.100 0.124 0.000 1.125 537 Y CB -0.238 38.267 38.460 0.074 0.000 0.975 537 Y HN 0.054 nan 8.280 nan 0.000 0.492 538 M N 0.291 119.937 119.600 0.078 0.000 2.149 538 M HA -0.276 4.191 4.480 -0.021 0.000 0.261 538 M C 2.172 178.463 176.300 -0.014 0.000 1.064 538 M CA 1.695 56.996 55.300 0.001 0.000 1.102 538 M CB -1.383 31.284 32.600 0.111 0.000 1.369 538 M HN 0.467 nan 8.290 nan 0.000 0.408 539 Q N -1.304 118.470 119.800 -0.044 0.000 2.050 539 Q HA -0.228 4.099 4.340 -0.021 0.000 0.202 539 Q C 1.965 177.999 176.000 0.056 0.000 0.980 539 Q CA 1.872 57.691 55.803 0.028 0.000 0.840 539 Q CB -0.329 28.410 28.738 0.002 0.000 0.898 539 Q HN 0.673 nan 8.270 nan 0.000 0.424 540 W N 1.123 122.351 121.300 -0.120 0.000 2.342 540 W HA -0.178 4.468 4.660 -0.023 0.000 0.297 540 W C 1.989 178.409 176.519 -0.164 0.000 1.213 540 W CA 1.366 58.641 57.345 -0.118 0.000 1.251 540 W CB -0.024 29.371 29.460 -0.109 0.000 1.136 540 W HN -0.055 nan 8.180 nan 0.000 0.526 541 R N 0.250 120.539 120.500 -0.352 0.000 2.092 541 R HA -0.131 4.196 4.340 -0.021 0.000 0.231 541 R C 2.181 178.247 176.300 -0.390 0.000 1.119 541 R CA 1.895 57.638 56.100 -0.595 0.000 0.970 541 R CB -0.314 29.691 30.300 -0.492 0.000 0.864 541 R HN 0.291 nan 8.270 nan 0.000 0.440 542 E N -0.867 119.207 120.200 -0.209 0.000 2.118 542 E HA -0.196 4.141 4.350 -0.021 0.000 0.195 542 E C 1.762 178.271 176.600 -0.151 0.000 0.992 542 E CA 1.920 58.243 56.400 -0.128 0.000 0.804 542 E CB -0.023 29.666 29.700 -0.017 0.000 0.741 542 E HN 0.492 nan 8.360 nan 0.000 0.458 543 T N -1.422 113.020 114.554 -0.186 0.000 3.035 543 T HA 0.062 4.399 4.350 -0.021 0.000 0.259 543 T C 1.752 176.303 174.700 -0.250 0.000 1.078 543 T CA 0.212 62.216 62.100 -0.160 0.000 1.132 543 T CB 0.142 68.957 68.868 -0.088 0.000 0.900 543 T HN -0.054 nan 8.240 nan 0.000 0.480 544 M N 2.538 121.870 119.600 -0.448 0.000 2.557 544 M HA 0.207 4.674 4.480 -0.021 0.000 0.259 544 M C 1.188 177.292 176.300 -0.328 0.000 1.086 544 M CA 0.431 55.447 55.300 -0.474 0.000 1.096 544 M CB -0.897 31.186 32.600 -0.862 0.000 1.424 544 M HN 0.533 nan 8.290 nan 0.000 0.488 545 S N -1.227 114.299 115.700 -0.290 0.000 2.823 545 S HA 0.356 4.813 4.470 -0.021 0.000 0.316 545 S C 1.082 175.556 174.600 -0.211 0.000 1.116 545 S CA -0.152 57.915 58.200 -0.222 0.000 0.911 545 S CB 1.138 64.213 63.200 -0.207 0.000 1.276 545 S HN 0.280 nan 8.310 nan 0.000 0.565 546 S N -0.164 115.384 115.700 -0.253 0.000 2.500 546 S HA -0.119 4.338 4.470 -0.021 0.000 0.239 546 S C 1.901 176.308 174.600 -0.322 0.000 0.989 546 S CA 1.419 59.419 58.200 -0.335 0.000 0.951 546 S CB -1.393 61.488 63.200 -0.531 0.000 0.759 546 S HN 0.994 nan 8.310 nan 0.000 0.523 547 T N 2.824 117.239 114.554 -0.232 0.000 2.635 547 T HA -0.214 4.123 4.350 -0.021 0.000 0.267 547 T C 2.028 176.722 174.700 -0.009 0.000 1.040 547 T CA 2.524 64.542 62.100 -0.138 0.000 1.156 547 T CB -1.162 67.657 68.868 -0.082 0.000 0.863 547 T HN 0.703 nan 8.240 nan 0.000 0.430 548 S N 0.622 116.328 115.700 0.010 0.000 2.447 548 S HA -0.081 4.376 4.470 -0.021 0.000 0.233 548 S C 2.310 177.037 174.600 0.212 0.000 1.006 548 S CA 1.572 59.845 58.200 0.122 0.000 0.957 548 S CB -1.099 62.139 63.200 0.065 0.000 0.773 548 S HN 0.884 nan 8.310 nan 0.000 0.507 549 T N -0.359 114.236 114.554 0.068 0.000 3.010 549 T HA 0.304 4.641 4.350 -0.021 0.000 0.252 549 T C 1.619 176.261 174.700 -0.097 0.000 1.047 549 T CA 0.264 62.410 62.100 0.077 0.000 1.140 549 T CB -0.433 68.422 68.868 -0.023 0.000 0.885 549 T HN 0.386 nan 8.240 nan 0.000 0.464 550 L N 0.103 121.088 121.223 -0.396 0.000 2.609 550 L HA 0.459 4.786 4.340 -0.021 0.000 0.230 550 L C 1.972 178.260 176.870 -0.969 0.000 1.087 550 L CA 0.369 54.758 54.840 -0.752 0.000 0.874 550 L CB -0.001 41.553 42.059 -0.843 0.000 1.114 550 L HN 0.583 nan 8.230 nan 0.000 0.488 551 G N 1.433 109.903 108.800 -0.550 0.000 2.143 551 G HA2 -0.315 3.632 3.960 -0.021 0.000 0.248 551 G HA3 -0.315 3.632 3.960 -0.021 0.000 0.248 551 G C 0.012 174.895 174.900 -0.029 0.000 0.991 551 G CA 0.489 45.507 45.100 -0.137 0.000 0.689 551 G HN 0.396 nan 8.290 nan 0.000 0.522 552 F N -1.728 118.086 119.950 -0.227 0.000 2.713 552 F HA 0.878 5.393 4.527 -0.021 0.000 0.311 552 F C -0.700 174.983 175.800 -0.194 0.000 1.141 552 F CA -1.326 56.548 58.000 -0.209 0.000 0.939 552 F CB 0.972 39.826 39.000 -0.243 0.000 1.325 552 F HN 0.452 nan 8.300 nan 0.000 0.453 553 R N 2.096 122.575 120.500 -0.036 0.000 2.626 553 R HA 0.695 5.023 4.340 -0.021 0.000 0.274 553 R C -2.009 174.232 176.300 -0.098 0.000 1.031 553 R CA -0.918 55.084 56.100 -0.164 0.000 0.898 553 R CB 1.888 32.079 30.300 -0.182 0.000 1.222 553 R HN 0.821 nan 8.270 nan 0.000 0.455 554 I N 2.835 123.268 120.570 -0.229 0.000 2.556 554 I HA 0.032 4.189 4.170 -0.021 0.000 0.284 554 I C 0.868 176.793 176.117 -0.319 0.000 1.114 554 I CA 0.005 61.063 61.300 -0.403 0.000 1.418 554 I CB 1.037 38.576 38.000 -0.769 0.000 1.394 554 I HN 0.753 nan 8.210 nan 0.000 0.552 555 E N 4.114 124.205 120.200 -0.181 0.000 2.364 555 E HA 0.236 4.573 4.350 -0.021 0.000 0.203 555 E C 0.616 177.338 176.600 0.203 0.000 0.888 555 E CA 0.085 56.509 56.400 0.039 0.000 0.989 555 E CB 1.254 30.964 29.700 0.018 0.000 0.985 555 E HN 0.808 nan 8.360 nan 0.000 0.499 556 G N 1.060 109.906 108.800 0.076 0.000 2.768 556 G HA2 0.567 4.514 3.960 -0.021 0.000 0.297 556 G HA3 0.567 4.514 3.960 -0.021 0.000 0.297 556 G C -1.135 173.795 174.900 0.051 0.000 1.430 556 G CA -0.511 44.678 45.100 0.148 0.000 1.030 556 G HN -0.069 nan 8.290 nan 0.000 0.553 557 I N 0.989 121.656 120.570 0.162 0.000 2.619 557 I HA 0.485 4.643 4.170 -0.021 0.000 0.292 557 I C -0.726 175.473 176.117 0.137 0.000 1.100 557 I CA -0.909 60.446 61.300 0.092 0.000 1.043 557 I CB 2.803 40.896 38.000 0.156 0.000 1.239 557 I HN 0.506 nan 8.210 nan 0.000 0.420 558 K N 6.489 126.981 120.400 0.152 0.000 2.507 558 K HA 0.530 4.837 4.320 -0.021 0.000 0.252 558 K C -1.231 175.469 176.600 0.168 0.000 0.943 558 K CA -0.663 55.705 56.287 0.134 0.000 0.808 558 K CB 1.915 34.466 32.500 0.085 0.000 1.142 558 K HN 0.506 nan 8.250 nan 0.000 0.426 559 K N 1.866 122.344 120.400 0.130 0.000 2.132 559 K HA 0.394 4.701 4.320 -0.021 0.000 0.241 559 K C 0.894 177.512 176.600 0.030 0.000 1.000 559 K CA -0.262 56.078 56.287 0.089 0.000 0.911 559 K CB 1.356 33.915 32.500 0.098 0.000 1.093 559 K HN 0.675 nan 8.250 nan 0.000 0.460 560 A N 1.370 124.184 122.820 -0.009 0.000 2.024 560 A HA -0.202 4.105 4.320 -0.021 0.000 0.220 560 A C 1.507 179.094 177.584 0.004 0.000 1.164 560 A CA 2.226 54.258 52.037 -0.008 0.000 0.643 560 A CB -0.619 18.376 19.000 -0.008 0.000 0.806 560 A HN 0.903 nan 8.150 nan 0.000 0.451 561 D N -2.179 118.228 120.400 0.012 0.000 2.363 561 D HA 0.210 4.837 4.640 -0.021 0.000 0.220 561 D C 1.209 177.518 176.300 0.016 0.000 0.994 561 D CA 1.228 55.235 54.000 0.011 0.000 0.890 561 D CB -0.412 40.396 40.800 0.014 0.000 0.906 561 D HN 0.834 nan 8.370 nan 0.000 0.530 562 G N 0.116 108.930 108.800 0.023 0.000 2.201 562 G HA2 -0.237 3.710 3.960 -0.021 0.000 0.212 562 G HA3 -0.237 3.710 3.960 -0.021 0.000 0.212 562 G C 0.496 175.413 174.900 0.029 0.000 0.994 562 G CA 0.340 45.453 45.100 0.023 0.000 0.644 562 G HN 0.768 nan 8.290 nan 0.000 0.508 563 T N -1.119 113.456 114.554 0.035 0.000 2.849 563 T HA 0.677 5.014 4.350 -0.021 0.000 0.284 563 T C 0.640 175.372 174.700 0.054 0.000 1.004 563 T CA 0.356 62.479 62.100 0.038 0.000 1.021 563 T CB 2.065 70.957 68.868 0.040 0.000 1.013 563 T HN 1.870 nan 8.240 nan 0.000 0.527 564 C N 0.695 120.023 119.300 0.046 0.000 3.320 564 C HA 0.874 5.321 4.460 -0.021 0.000 0.335 564 C C -1.542 173.466 174.990 0.031 0.000 1.430 564 C CA -1.028 58.027 59.018 0.061 0.000 1.271 564 C CB 0.922 28.695 27.740 0.056 0.000 1.609 564 C HN 1.051 nan 8.230 nan 0.000 0.457 565 N N -0.306 118.420 118.700 0.043 0.000 2.425 565 N HA 0.589 5.316 4.740 -0.021 0.000 0.289 565 N C -0.191 175.283 175.510 -0.060 0.000 1.074 565 N CA 0.398 53.404 53.050 -0.073 0.000 0.905 565 N CB 2.189 40.613 38.487 -0.104 0.000 1.586 565 N HN 1.097 nan 8.380 nan 0.000 0.490 566 T N -1.017 113.436 114.554 -0.168 0.000 3.200 566 T HA 0.236 4.573 4.350 -0.021 0.000 0.284 566 T C 0.137 174.695 174.700 -0.236 0.000 1.009 566 T CA -0.386 61.670 62.100 -0.074 0.000 0.907 566 T CB -0.393 68.483 68.868 0.013 0.000 1.120 566 T HN 0.311 nan 8.240 nan 0.000 0.534 567 N N 1.020 119.365 118.700 -0.592 0.000 3.105 567 N HA 0.344 5.071 4.740 -0.021 0.000 0.256 567 N C -0.965 174.180 175.510 -0.609 0.000 1.174 567 N CA -1.252 51.527 53.050 -0.451 0.000 1.030 567 N CB -0.427 37.868 38.487 -0.320 0.000 1.305 567 N HN 0.266 nan 8.380 nan 0.000 0.509 568 F N 0.747 120.673 119.950 -0.041 0.000 2.735 568 F HA 0.336 4.851 4.527 -0.021 0.000 0.308 568 F C 1.484 177.228 175.800 -0.093 0.000 1.112 568 F CA -0.438 57.523 58.000 -0.066 0.000 1.235 568 F CB 0.666 39.620 39.000 -0.076 0.000 1.027 568 F HN 0.181 nan 8.300 nan 0.000 0.528 569 K N 0.622 121.034 120.400 0.021 0.000 2.360 569 K HA -0.067 4.240 4.320 -0.021 0.000 0.201 569 K C 1.032 177.557 176.600 -0.125 0.000 1.046 569 K CA 0.974 57.223 56.287 -0.063 0.000 0.945 569 K CB -0.051 32.425 32.500 -0.039 0.000 0.750 569 K HN 0.345 nan 8.250 nan 0.000 0.464 570 K N 0.157 120.519 120.400 -0.063 0.000 2.447 570 K HA 0.104 4.412 4.320 -0.021 0.000 0.205 570 K C -0.316 176.255 176.600 -0.049 0.000 1.059 570 K CA -0.055 56.185 56.287 -0.077 0.000 1.065 570 K CB 1.077 33.550 32.500 -0.045 0.000 0.885 570 K HN -0.129 nan 8.250 nan 0.000 0.545 571 T N 2.130 116.679 114.554 -0.007 0.000 2.840 571 T HA 0.009 4.347 4.350 -0.021 0.000 0.276 571 T C 0.716 175.360 174.700 -0.094 0.000 0.912 571 T CA 0.311 62.407 62.100 -0.005 0.000 1.116 571 T CB 0.703 69.617 68.868 0.076 0.000 0.895 571 T HN 0.287 nan 8.240 nan 0.000 0.570 572 Q N 2.926 122.665 119.800 -0.101 0.000 2.586 572 Q HA 0.393 4.720 4.340 -0.021 0.000 0.243 572 Q C 0.906 176.826 176.000 -0.134 0.000 0.846 572 Q CA -0.150 55.572 55.803 -0.135 0.000 0.959 572 Q CB 0.418 29.085 28.738 -0.118 0.000 1.227 572 Q HN 0.663 nan 8.270 nan 0.000 0.611 573 A N 1.240 124.003 122.820 -0.095 0.000 2.351 573 A HA 0.213 4.520 4.320 -0.021 0.000 0.257 573 A C 0.856 178.384 177.584 -0.093 0.000 1.087 573 A CA -0.354 51.635 52.037 -0.081 0.000 0.798 573 A CB 0.325 19.294 19.000 -0.051 0.000 1.033 573 A HN 0.506 nan 8.150 nan 0.000 0.488 574 L N 0.821 121.992 121.223 -0.086 0.000 2.043 574 L HA -0.176 4.151 4.340 -0.021 0.000 0.212 574 L C 2.389 179.225 176.870 -0.057 0.000 1.075 574 L CA 2.793 57.583 54.840 -0.084 0.000 0.752 574 L CB -0.706 41.316 42.059 -0.061 0.000 0.891 574 L HN 0.836 nan 8.230 nan 0.000 0.432 575 E N -0.925 119.251 120.200 -0.039 0.000 2.274 575 E HA -0.229 4.108 4.350 -0.021 0.000 0.194 575 E C 1.930 178.518 176.600 -0.021 0.000 0.996 575 E CA 1.075 57.461 56.400 -0.023 0.000 0.840 575 E CB -0.581 29.111 29.700 -0.014 0.000 0.772 575 E HN 0.689 nan 8.360 nan 0.000 0.491 576 Q N 0.743 120.524 119.800 -0.031 0.000 2.083 576 Q HA -0.019 4.308 4.340 -0.021 0.000 0.198 576 Q C 2.473 178.454 176.000 -0.031 0.000 0.969 576 Q CA 1.336 57.128 55.803 -0.020 0.000 0.838 576 Q CB 0.005 28.730 28.738 -0.021 0.000 0.900 576 Q HN 0.120 nan 8.270 nan 0.000 0.436 577 V N 0.960 120.832 119.914 -0.070 0.000 2.295 577 V HA -0.282 3.825 4.120 -0.021 0.000 0.246 577 V C 2.659 178.722 176.094 -0.051 0.000 1.049 577 V CA 2.199 64.442 62.300 -0.094 0.000 1.024 577 V CB -1.088 30.648 31.823 -0.145 0.000 0.648 577 V HN 0.594 nan 8.190 nan 0.000 0.447 578 T N -1.207 113.330 114.554 -0.029 0.000 2.833 578 T HA -0.269 4.068 4.350 -0.021 0.000 0.269 578 T C 1.900 176.601 174.700 0.002 0.000 1.054 578 T CA 1.790 63.884 62.100 -0.009 0.000 1.135 578 T CB -0.242 68.626 68.868 -0.001 0.000 0.869 578 T HN 0.292 nan 8.240 nan 0.000 0.466 579 K N 0.653 121.056 120.400 0.005 0.000 2.063 579 K HA 0.047 4.354 4.320 -0.021 0.000 0.208 579 K C 2.280 178.903 176.600 0.038 0.000 1.048 579 K CA 1.308 57.610 56.287 0.024 0.000 0.928 579 K CB -0.922 31.595 32.500 0.028 0.000 0.713 579 K HN 0.335 nan 8.250 nan 0.000 0.442 580 V N 0.969 120.897 119.914 0.023 0.000 2.307 580 V HA -0.224 3.883 4.120 -0.021 0.000 0.245 580 V C 2.162 178.272 176.094 0.027 0.000 1.045 580 V CA 1.590 63.908 62.300 0.029 0.000 1.024 580 V CB -0.472 31.321 31.823 -0.051 0.000 0.651 580 V HN 0.238 nan 8.190 nan 0.000 0.449 581 L N -0.271 120.941 121.223 -0.018 0.000 2.042 581 L HA -0.247 4.081 4.340 -0.021 0.000 0.210 581 L C 2.586 179.513 176.870 0.095 0.000 1.076 581 L CA 1.847 56.695 54.840 0.013 0.000 0.749 581 L CB -0.700 41.336 42.059 -0.038 0.000 0.893 581 L HN 0.401 nan 8.230 nan 0.000 0.432 582 E N 0.019 120.259 120.200 0.066 0.000 2.051 582 E HA -0.277 4.060 4.350 -0.021 0.000 0.192 582 E C 1.778 178.431 176.600 0.089 0.000 0.991 582 E CA 1.658 58.100 56.400 0.069 0.000 0.799 582 E CB -0.090 29.639 29.700 0.048 0.000 0.748 582 E HN 0.452 nan 8.360 nan 0.000 0.449 583 D N -0.413 120.050 120.400 0.104 0.000 2.178 583 D HA -0.179 4.449 4.640 -0.021 0.000 0.201 583 D C 1.608 178.006 176.300 0.162 0.000 0.980 583 D CA 0.713 54.782 54.000 0.116 0.000 0.842 583 D CB -0.032 40.840 40.800 0.120 0.000 0.948 583 D HN 0.099 nan 8.370 nan 0.000 0.472 584 F N 0.493 120.473 119.950 0.050 0.000 2.128 584 F HA -0.075 4.439 4.527 -0.021 0.000 0.295 584 F C 2.077 177.977 175.800 0.167 0.000 1.100 584 F CA 1.518 59.572 58.000 0.089 0.000 1.260 584 F CB -0.487 38.529 39.000 0.027 0.000 1.009 584 F HN 0.010 nan 8.300 nan 0.000 0.476 585 V N -1.329 118.600 119.914 0.024 0.000 3.041 585 V HA 0.012 4.119 4.120 -0.021 0.000 0.260 585 V C 0.883 176.933 176.094 -0.073 0.000 1.105 585 V CA 1.243 63.476 62.300 -0.112 0.000 1.125 585 V CB -1.070 30.750 31.823 -0.005 0.000 0.730 585 V HN 0.522 nan 8.190 nan 0.000 0.479 586 D N 0.661 121.059 120.400 -0.004 0.000 2.723 586 D HA -0.090 4.537 4.640 -0.021 0.000 0.236 586 D C 1.163 177.470 176.300 0.011 0.000 1.138 586 D CA 1.431 55.438 54.000 0.012 0.000 0.676 586 D CB -1.549 39.257 40.800 0.009 0.000 1.069 586 D HN 1.679 nan 8.370 nan 0.000 0.430 587 G N -0.018 108.794 108.800 0.019 0.000 2.155 587 G HA2 -0.320 3.627 3.960 -0.021 0.000 0.257 587 G HA3 -0.320 3.627 3.960 -0.021 0.000 0.257 587 G C -0.080 174.839 174.900 0.032 0.000 0.983 587 G CA 0.329 45.445 45.100 0.027 0.000 0.676 587 G HN 0.709 nan 8.290 nan 0.000 0.528 588 D N -0.832 119.573 120.400 0.008 0.000 2.233 588 D HA 0.497 5.124 4.640 -0.021 0.000 0.240 588 D C 0.977 177.283 176.300 0.010 0.000 1.074 588 D CA -0.544 53.456 54.000 -0.000 0.000 0.838 588 D CB 0.675 41.440 40.800 -0.058 0.000 1.124 588 D HN 0.220 nan 8.370 nan 0.000 0.475 589 H N 4.308 123.336 119.070 -0.070 0.000 2.735 589 H HA 0.016 4.560 4.556 -0.021 0.000 0.250 589 H C 1.770 177.064 175.328 -0.057 0.000 0.948 589 H CA 0.827 56.842 56.048 -0.055 0.000 1.137 589 H CB 0.091 29.834 29.762 -0.032 0.000 1.440 589 H HN 0.270 nan 8.280 nan 0.000 0.444 590 V N 2.155 122.062 119.914 -0.011 0.000 2.480 590 V HA -0.466 3.642 4.120 -0.021 0.000 0.194 590 V C 2.238 178.227 176.094 -0.175 0.000 0.921 590 V CA 3.417 65.674 62.300 -0.072 0.000 1.233 590 V CB -1.368 30.443 31.823 -0.019 0.000 0.989 590 V HN 0.421 nan 8.190 nan 0.000 0.489 591 I N -0.785 119.658 120.570 -0.212 0.000 2.335 591 I HA -0.193 3.964 4.170 -0.021 0.000 0.251 591 I C 2.143 178.021 176.117 -0.399 0.000 1.129 591 I CA 2.093 63.164 61.300 -0.382 0.000 1.402 591 I CB -0.185 37.502 38.000 -0.521 0.000 1.069 591 I HN 0.645 nan 8.210 nan 0.000 0.424 592 L N -0.233 120.848 121.223 -0.236 0.000 2.072 592 L HA -0.181 4.146 4.340 -0.021 0.000 0.205 592 L C 2.434 179.238 176.870 -0.109 0.000 1.079 592 L CA 1.706 56.487 54.840 -0.098 0.000 0.752 592 L CB -0.623 41.383 42.059 -0.088 0.000 0.906 592 L HN 0.175 nan 8.230 nan 0.000 0.436 593 Q N 0.187 119.845 119.800 -0.237 0.000 2.135 593 Q HA -0.224 4.103 4.340 -0.021 0.000 0.204 593 Q C 2.194 178.127 176.000 -0.111 0.000 0.981 593 Q CA 1.618 57.306 55.803 -0.191 0.000 0.856 593 Q CB -0.231 28.365 28.738 -0.236 0.000 0.902 593 Q HN 0.590 nan 8.270 nan 0.000 0.425 594 K N -0.379 119.932 120.400 -0.148 0.000 2.057 594 K HA -0.153 4.155 4.320 -0.021 0.000 0.207 594 K C 2.136 178.712 176.600 -0.041 0.000 1.049 594 K CA 1.091 57.299 56.287 -0.131 0.000 0.931 594 K CB -0.214 32.161 32.500 -0.208 0.000 0.714 594 K HN 0.200 nan 8.250 nan 0.000 0.440 595 Y N 0.722 121.000 120.300 -0.036 0.000 2.200 595 Y HA -0.181 4.356 4.550 -0.021 0.000 0.290 595 Y C 2.445 178.329 175.900 -0.027 0.000 1.137 595 Y CA 0.507 58.606 58.100 -0.002 0.000 1.163 595 Y CB -1.055 37.492 38.460 0.146 0.000 0.988 595 Y HN -0.101 nan 8.280 nan 0.000 0.518 596 V N 0.087 120.078 119.914 0.129 0.000 2.407 596 V HA -0.235 3.872 4.120 -0.021 0.000 0.248 596 V C 2.215 178.310 176.094 0.001 0.000 1.055 596 V CA 2.012 64.335 62.300 0.038 0.000 1.049 596 V CB -1.033 30.793 31.823 0.004 0.000 0.662 596 V HN 0.295 nan 8.190 nan 0.000 0.455 597 A N -0.572 122.246 122.820 -0.002 0.000 1.933 597 A HA -0.211 4.096 4.320 -0.021 0.000 0.218 597 A C 2.379 179.962 177.584 -0.002 0.000 1.175 597 A CA 2.190 54.220 52.037 -0.012 0.000 0.628 597 A CB -1.345 17.642 19.000 -0.020 0.000 0.814 597 A HN 0.734 nan 8.150 nan 0.000 0.444 598 C N -0.686 118.619 119.300 0.009 0.000 2.436 598 C HA -0.063 4.384 4.460 -0.021 0.000 0.277 598 C C 2.631 177.575 174.990 -0.077 0.000 1.241 598 C CA 1.016 60.042 59.018 0.014 0.000 1.721 598 C CB -1.583 26.152 27.740 -0.009 0.000 2.043 598 C HN 0.629 nan 8.230 nan 0.000 0.472 599 L N 0.548 121.700 121.223 -0.118 0.000 2.046 599 L HA -0.173 4.154 4.340 -0.021 0.000 0.208 599 L C 2.610 179.380 176.870 -0.167 0.000 1.077 599 L CA 1.615 56.346 54.840 -0.182 0.000 0.747 599 L CB -0.821 41.151 42.059 -0.145 0.000 0.896 599 L HN 0.426 nan 8.230 nan 0.000 0.432 600 E N 0.111 120.250 120.200 -0.102 0.000 2.110 600 E HA -0.239 4.098 4.350 -0.021 0.000 0.193 600 E C 2.086 178.624 176.600 -0.103 0.000 0.988 600 E CA 1.521 57.869 56.400 -0.086 0.000 0.804 600 E CB 0.034 29.706 29.700 -0.048 0.000 0.745 600 E HN 0.618 nan 8.360 nan 0.000 0.458 601 E N 0.626 120.774 120.200 -0.086 0.000 2.216 601 E HA -0.156 4.181 4.350 -0.021 0.000 0.192 601 E C 2.179 178.606 176.600 -0.288 0.000 0.988 601 E CA 0.406 56.772 56.400 -0.058 0.000 0.834 601 E CB -0.205 29.557 29.700 0.104 0.000 0.772 601 E HN 0.139 nan 8.360 nan 0.000 0.479 602 L N 2.179 123.024 121.223 -0.631 0.000 2.012 602 L HA -0.172 4.155 4.340 -0.021 0.000 0.210 602 L C 2.664 179.183 176.870 -0.586 0.000 1.073 602 L CA 2.017 56.210 54.840 -1.078 0.000 0.748 602 L CB -0.547 41.000 42.059 -0.854 0.000 0.891 602 L HN 0.045 nan 8.230 nan 0.000 0.431 603 R N -0.653 119.636 120.500 -0.351 0.000 2.115 603 R HA -0.153 4.174 4.340 -0.021 0.000 0.230 603 R C 2.108 178.303 176.300 -0.176 0.000 1.111 603 R CA 1.568 57.528 56.100 -0.233 0.000 0.976 603 R CB -0.141 30.076 30.300 -0.138 0.000 0.870 603 R HN 0.539 nan 8.270 nan 0.000 0.445 604 E N -0.292 119.819 120.200 -0.148 0.000 2.152 604 E HA -0.124 4.213 4.350 -0.021 0.000 0.192 604 E C 1.839 178.393 176.600 -0.075 0.000 0.983 604 E CA 1.056 57.408 56.400 -0.079 0.000 0.818 604 E CB 0.015 29.690 29.700 -0.042 0.000 0.758 604 E HN 0.462 nan 8.360 nan 0.000 0.467 605 A N 0.850 123.593 122.820 -0.129 0.000 1.897 605 A HA -0.088 4.220 4.320 -0.021 0.000 0.215 605 A C 2.124 179.628 177.584 -0.134 0.000 1.181 605 A CA 0.734 52.717 52.037 -0.090 0.000 0.620 605 A CB -0.471 18.499 19.000 -0.051 0.000 0.821 605 A HN 0.115 nan 8.150 nan 0.000 0.443 606 L N -0.762 120.294 121.223 -0.278 0.000 2.083 606 L HA -0.199 4.129 4.340 -0.021 0.000 0.209 606 L C 2.491 179.316 176.870 -0.075 0.000 1.083 606 L CA 1.628 56.242 54.840 -0.376 0.000 0.752 606 L CB -0.467 41.098 42.059 -0.824 0.000 0.899 606 L HN 0.429 nan 8.230 nan 0.000 0.433 607 E N 0.270 120.450 120.200 -0.034 0.000 2.150 607 E HA -0.163 4.174 4.350 -0.021 0.000 0.193 607 E C 1.799 178.447 176.600 0.080 0.000 0.985 607 E CA 1.040 57.479 56.400 0.066 0.000 0.814 607 E CB 0.072 29.797 29.700 0.042 0.000 0.752 607 E HN 0.667 nan 8.360 nan 0.000 0.466 608 I N -2.432 118.168 120.570 0.050 0.000 3.928 608 I HA 0.195 4.352 4.170 -0.021 0.000 0.335 608 I C 0.581 176.743 176.117 0.076 0.000 1.325 608 I CA -0.398 60.936 61.300 0.057 0.000 1.107 608 I CB 0.929 38.952 38.000 0.038 0.000 1.014 608 I HN -0.200 nan 8.210 nan 0.000 0.400 609 S N 2.310 118.072 115.700 0.103 0.000 2.465 609 S HA 0.404 4.862 4.470 -0.021 0.000 0.279 609 S C -1.422 173.282 174.600 0.173 0.000 1.201 609 S CA -1.210 57.069 58.200 0.133 0.000 1.053 609 S CB 0.835 64.123 63.200 0.146 0.000 0.953 609 S HN 0.048 nan 8.310 nan 0.000 0.488 610 P HA -0.022 nan 4.420 nan 0.000 0.220 610 P C 1.015 178.426 177.300 0.184 0.000 1.148 610 P CA 0.629 63.814 63.100 0.142 0.000 0.803 610 P CB 0.009 31.780 31.700 0.119 0.000 0.782 611 F N -0.653 119.338 119.950 0.068 0.000 2.084 611 F HA -0.141 4.374 4.527 -0.019 0.000 0.296 611 F C 2.123 177.985 175.800 0.103 0.000 1.111 611 F CA 1.222 59.225 58.000 0.004 0.000 1.224 611 F CB -0.828 38.078 39.000 -0.157 0.000 0.991 611 F HN -0.222 nan 8.300 nan 0.000 0.471 612 F N 1.723 121.764 119.950 0.153 0.000 2.095 612 F HA -0.164 4.352 4.527 -0.019 0.000 0.298 612 F C 2.290 178.162 175.800 0.121 0.000 1.104 612 F CA 1.895 59.921 58.000 0.044 0.000 1.232 612 F CB -0.618 38.355 39.000 -0.045 0.000 0.987 612 F HN -0.129 nan 8.300 nan 0.000 0.475 613 K N -0.919 119.581 120.400 0.167 0.000 2.211 613 K HA -0.141 4.167 4.320 -0.021 0.000 0.204 613 K C 1.490 178.074 176.600 -0.027 0.000 1.047 613 K CA 1.758 58.091 56.287 0.075 0.000 0.935 613 K CB -0.551 32.010 32.500 0.102 0.000 0.728 613 K HN 0.437 nan 8.250 nan 0.000 0.452 614 T N -2.241 112.307 114.554 -0.010 0.000 3.176 614 T HA 0.142 4.479 4.350 -0.021 0.000 0.263 614 T C -0.260 174.281 174.700 -0.264 0.000 1.021 614 T CA -0.526 61.523 62.100 -0.084 0.000 0.905 614 T CB -0.061 68.786 68.868 -0.034 0.000 1.057 614 T HN 0.012 nan 8.240 nan 0.000 0.558 615 H N 0.570 119.429 119.070 -0.353 0.000 2.768 615 H HA 0.567 5.111 4.556 -0.020 0.000 0.371 615 H C -0.831 174.374 175.328 -0.205 0.000 1.151 615 H CA -0.824 55.008 56.048 -0.360 0.000 1.165 615 H CB 1.583 30.936 29.762 -0.681 0.000 1.722 615 H HN 0.214 nan 8.280 nan 0.000 0.543 616 E N 2.063 122.238 120.200 -0.042 0.000 2.259 616 E HA 0.333 4.670 4.350 -0.021 0.000 0.281 616 E C -0.965 175.703 176.600 0.113 0.000 1.037 616 E CA -0.472 55.937 56.400 0.014 0.000 0.854 616 E CB 0.670 30.357 29.700 -0.023 0.000 1.051 616 E HN 0.295 nan 8.360 nan 0.000 0.409 617 V N 6.349 126.370 119.914 0.179 0.000 2.305 617 V HA 0.244 4.351 4.120 -0.021 0.000 0.275 617 V C -0.286 175.961 176.094 0.254 0.000 1.020 617 V CA -0.689 61.764 62.300 0.255 0.000 0.811 617 V CB 0.972 32.978 31.823 0.304 0.000 1.031 617 V HN 0.495 nan 8.190 nan 0.000 0.439 618 V N 1.966 121.980 119.914 0.166 0.000 2.735 618 V HA 1.001 5.108 4.120 -0.021 0.000 0.310 618 V C 0.747 176.893 176.094 0.085 0.000 1.061 618 V CA 0.357 62.713 62.300 0.093 0.000 0.913 618 V CB 1.480 33.292 31.823 -0.017 0.000 1.005 618 V HN 1.379 nan 8.190 nan 0.000 0.428 619 G N 3.020 111.857 108.800 0.062 0.000 2.179 619 G HA2 -0.208 3.740 3.960 -0.021 0.000 0.260 619 G HA3 -0.208 3.740 3.960 -0.021 0.000 0.260 619 G C 0.421 175.336 174.900 0.025 0.000 0.977 619 G CA 0.858 45.984 45.100 0.045 0.000 0.641 619 G HN 2.135 nan 8.290 nan 0.000 0.533 620 S N -0.933 114.798 115.700 0.051 0.000 2.693 620 S HA 0.850 5.308 4.470 -0.021 0.000 0.276 620 S C 0.139 174.739 174.600 -0.001 0.000 1.192 620 S CA 0.573 58.757 58.200 -0.026 0.000 0.994 620 S CB 2.320 65.525 63.200 0.009 0.000 1.012 620 S HN 0.780 nan 8.310 nan 0.000 0.550 621 S N 0.195 115.865 115.700 -0.050 0.000 2.632 621 S HA 0.589 5.046 4.470 -0.021 0.000 0.289 621 S C -1.010 173.603 174.600 0.021 0.000 1.115 621 S CA -0.821 57.373 58.200 -0.011 0.000 0.889 621 S CB 0.970 64.160 63.200 -0.016 0.000 1.116 621 S HN 0.685 nan 8.310 nan 0.000 0.486 622 L N 2.328 123.572 121.223 0.034 0.000 2.282 622 L HA 0.518 4.845 4.340 -0.021 0.000 0.288 622 L C -1.028 175.910 176.870 0.114 0.000 1.033 622 L CA -0.701 54.163 54.840 0.040 0.000 0.807 622 L CB 1.152 43.213 42.059 0.003 0.000 1.209 622 L HN 0.405 nan 8.230 nan 0.000 0.423 623 L N 4.309 125.601 121.223 0.115 0.000 2.276 623 L HA 0.447 4.774 4.340 -0.021 0.000 0.286 623 L C -0.856 176.124 176.870 0.182 0.000 1.024 623 L CA 0.245 55.201 54.840 0.193 0.000 0.826 623 L CB 0.595 42.785 42.059 0.218 0.000 1.211 623 L HN 0.216 nan 8.230 nan 0.000 0.422 624 F N 4.784 124.714 119.950 -0.034 0.000 2.411 624 F HA 0.597 5.111 4.527 -0.022 0.000 0.350 624 F C 0.008 175.944 175.800 0.227 0.000 1.114 624 F CA -0.562 57.417 58.000 -0.035 0.000 1.135 624 F CB 1.386 40.183 39.000 -0.337 0.000 1.120 624 F HN 0.113 nan 8.300 nan 0.000 0.495 625 V N 3.520 123.725 119.914 0.485 0.000 2.789 625 V HA 0.527 4.634 4.120 -0.021 0.000 0.311 625 V C -0.547 175.672 176.094 0.210 0.000 1.073 625 V CA -0.756 61.642 62.300 0.163 0.000 0.921 625 V CB 1.969 33.598 31.823 -0.322 0.000 1.009 625 V HN 0.885 nan 8.190 nan 0.000 0.426 626 H N 0.745 119.800 119.070 -0.025 0.000 2.981 626 H HA 0.682 5.226 4.556 -0.021 0.000 0.327 626 H C -2.131 173.283 175.328 0.143 0.000 1.342 626 H CA -0.750 55.370 56.048 0.120 0.000 1.123 626 H CB 2.532 32.298 29.762 0.007 0.000 1.851 626 H HN 0.532 nan 8.280 nan 0.000 0.531 627 D N -0.964 119.654 120.400 0.365 0.000 2.523 627 D HA 0.131 4.758 4.640 -0.021 0.000 0.236 627 D C 0.783 177.193 176.300 0.184 0.000 1.094 627 D CA -0.313 53.837 54.000 0.250 0.000 0.942 627 D CB 1.443 42.355 40.800 0.186 0.000 1.447 627 D HN 0.847 nan 8.370 nan 0.000 0.479 628 H N -2.120 117.017 119.070 0.113 0.000 2.547 628 H HA 0.024 4.568 4.556 -0.021 0.000 0.272 628 H C 1.254 176.615 175.328 0.055 0.000 0.989 628 H CA 1.515 57.607 56.048 0.073 0.000 1.214 628 H CB -0.121 29.670 29.762 0.049 0.000 1.389 628 H HN 0.236 nan 8.280 nan 0.000 0.577 629 T N -3.455 110.811 114.554 -0.480 0.000 3.160 629 T HA 0.199 4.536 4.350 -0.021 0.000 0.257 629 T C 1.853 176.484 174.700 -0.114 0.000 1.147 629 T CA 0.399 62.326 62.100 -0.289 0.000 1.064 629 T CB -0.467 68.227 68.868 -0.290 0.000 0.949 629 T HN 0.784 nan 8.240 nan 0.000 0.526 630 G N 0.812 109.581 108.800 -0.053 0.000 2.176 630 G HA2 -0.207 3.740 3.960 -0.021 0.000 0.253 630 G HA3 -0.207 3.740 3.960 -0.021 0.000 0.253 630 G C -0.069 174.809 174.900 -0.038 0.000 0.979 630 G CA 0.093 45.169 45.100 -0.039 0.000 0.641 630 G HN 0.670 nan 8.290 nan 0.000 0.530 631 L N 0.915 122.135 121.223 -0.005 0.000 2.416 631 L HA 0.598 4.925 4.340 -0.021 0.000 0.272 631 L C 0.493 177.468 176.870 0.175 0.000 1.161 631 L CA 0.451 55.300 54.840 0.014 0.000 0.845 631 L CB 1.030 43.033 42.059 -0.094 0.000 1.119 631 L HN 0.616 nan 8.230 nan 0.000 0.464 632 A N 5.316 128.195 122.820 0.098 0.000 2.520 632 A HA 0.776 5.083 4.320 -0.021 0.000 0.298 632 A C -1.323 176.328 177.584 0.112 0.000 1.051 632 A CA -0.700 51.395 52.037 0.097 0.000 0.690 632 A CB 2.029 20.811 19.000 -0.363 0.000 1.281 632 A HN 0.670 nan 8.150 nan 0.000 0.402 633 K N -0.139 120.394 120.400 0.222 0.000 2.556 633 K HA 0.713 5.021 4.320 -0.021 0.000 0.274 633 K C -1.821 174.651 176.600 -0.213 0.000 0.966 633 K CA -0.369 55.831 56.287 -0.146 0.000 0.865 633 K CB 2.562 34.732 32.500 -0.551 0.000 1.444 633 K HN 0.628 nan 8.250 nan 0.000 0.433 634 V N 1.792 121.392 119.914 -0.522 0.000 2.709 634 V HA 0.587 4.694 4.120 -0.021 0.000 0.308 634 V C -1.111 174.712 176.094 -0.451 0.000 1.062 634 V CA -0.858 61.144 62.300 -0.497 0.000 0.901 634 V CB 1.575 33.001 31.823 -0.662 0.000 1.003 634 V HN 0.610 nan 8.190 nan 0.000 0.425 635 W N 3.230 124.517 121.300 -0.021 0.000 2.864 635 W HA 0.612 5.259 4.660 -0.022 0.000 0.343 635 W C -0.413 176.133 176.519 0.046 0.000 1.109 635 W CA -0.974 56.416 57.345 0.075 0.000 1.192 635 W CB 2.193 31.705 29.460 0.088 0.000 1.426 635 W HN 0.395 nan 8.180 nan 0.000 0.529 636 M N 3.904 123.718 119.600 0.356 0.000 2.185 636 M HA 0.364 4.832 4.480 -0.021 0.000 0.357 636 M C -0.075 176.351 176.300 0.210 0.000 1.260 636 M CA 0.079 55.543 55.300 0.273 0.000 1.124 636 M CB 0.566 33.398 32.600 0.388 0.000 1.600 636 M HN 0.262 nan 8.290 nan 0.000 0.467 637 I N -1.367 119.134 120.570 -0.115 0.000 3.074 637 I HA 0.641 4.798 4.170 -0.021 0.000 0.310 637 I C -1.286 174.400 176.117 -0.718 0.000 1.153 637 I CA -1.050 60.039 61.300 -0.352 0.000 0.993 637 I CB 2.343 40.284 38.000 -0.099 0.000 1.237 637 I HN 0.529 nan 8.210 nan 0.000 0.443 638 D N 2.357 122.361 120.400 -0.660 0.000 3.916 638 D HA -0.155 4.472 4.640 -0.021 0.000 0.250 638 D C -0.866 175.082 176.300 -0.587 0.000 1.058 638 D CA 0.844 54.582 54.000 -0.436 0.000 1.130 638 D CB -0.862 39.804 40.800 -0.223 0.000 0.913 638 D HN 0.586 nan 8.370 nan 0.000 0.418 639 F N -0.307 119.664 119.950 0.034 0.000 2.750 639 F HA 0.351 4.865 4.527 -0.022 0.000 0.297 639 F C 2.158 177.978 175.800 0.033 0.000 1.138 639 F CA -0.091 57.938 58.000 0.049 0.000 1.346 639 F CB 0.656 39.669 39.000 0.022 0.000 0.965 639 F HN 0.344 nan 8.300 nan 0.000 0.514 640 G N 0.331 109.187 108.800 0.092 0.000 2.498 640 G HA2 -0.150 3.797 3.960 -0.021 0.000 0.219 640 G HA3 -0.150 3.797 3.960 -0.021 0.000 0.219 640 G C 1.162 176.106 174.900 0.074 0.000 1.119 640 G CA 0.442 45.575 45.100 0.056 0.000 0.766 640 G HN 0.293 nan 8.290 nan 0.000 0.552 641 K N 0.429 120.893 120.400 0.106 0.000 3.054 641 K HA 0.139 4.446 4.320 -0.021 0.000 0.203 641 K C -0.737 175.949 176.600 0.143 0.000 1.126 641 K CA -0.193 56.155 56.287 0.101 0.000 1.023 641 K CB 0.986 33.529 32.500 0.072 0.000 0.722 641 K HN -0.043 nan 8.250 nan 0.000 0.441 642 T N 1.734 116.420 114.554 0.221 0.000 2.733 642 T HA 0.283 4.620 4.350 -0.021 0.000 0.294 642 T C -0.186 174.661 174.700 0.245 0.000 0.956 642 T CA -0.185 62.083 62.100 0.280 0.000 0.987 642 T CB 1.249 70.398 68.868 0.469 0.000 0.920 642 T HN -0.105 nan 8.240 nan 0.000 0.470 643 V N 3.015 123.019 119.914 0.151 0.000 2.555 643 V HA 0.701 4.808 4.120 -0.021 0.000 0.302 643 V C 0.346 176.344 176.094 -0.159 0.000 1.038 643 V CA -1.223 61.103 62.300 0.044 0.000 0.887 643 V CB 1.761 33.586 31.823 0.004 0.000 0.991 643 V HN 1.010 nan 8.190 nan 0.000 0.434 644 A N 5.607 128.255 122.820 -0.287 0.000 2.409 644 A HA 0.580 4.888 4.320 -0.021 0.000 0.262 644 A C -0.160 177.206 177.584 -0.363 0.000 1.113 644 A CA -0.243 51.409 52.037 -0.641 0.000 0.790 644 A CB 0.000 18.755 19.000 -0.409 0.000 1.046 644 A HN 0.782 nan 8.150 nan 0.000 0.496 645 L N 3.759 124.753 121.223 -0.381 0.000 2.436 645 L HA 0.287 4.615 4.340 -0.021 0.000 0.265 645 L C -1.558 175.218 176.870 -0.158 0.000 1.168 645 L CA -1.497 53.215 54.840 -0.212 0.000 0.815 645 L CB 0.401 42.346 42.059 -0.189 0.000 1.109 645 L HN 0.575 nan 8.230 nan 0.000 0.462 646 P HA -0.030 nan 4.420 nan 0.000 0.268 646 P C -0.611 176.658 177.300 -0.052 0.000 1.205 646 P CA -0.315 62.744 63.100 -0.069 0.000 0.771 646 P CB 0.379 32.049 31.700 -0.050 0.000 0.858 647 D N 1.985 122.356 120.400 -0.047 0.000 3.968 647 D HA -0.263 4.365 4.640 -0.021 0.000 0.171 647 D C 0.702 177.033 176.300 0.052 0.000 1.016 647 D CA 1.451 55.429 54.000 -0.036 0.000 0.663 647 D CB -0.062 40.681 40.800 -0.095 0.000 1.137 647 D HN 0.504 nan 8.370 nan 0.000 0.571 648 H N -0.073 118.972 119.070 -0.041 0.000 3.631 648 H HA -0.224 4.319 4.556 -0.022 0.000 0.202 648 H C 0.053 175.354 175.328 -0.044 0.000 1.029 648 H CA 1.412 57.440 56.048 -0.034 0.000 1.208 648 H CB -1.430 28.317 29.762 -0.025 0.000 1.124 648 H HN 0.659 nan 8.280 nan 0.000 0.329 649 Q N 0.999 120.826 119.800 0.045 0.000 2.243 649 Q HA 0.460 4.787 4.340 -0.021 0.000 0.252 649 Q C 0.368 176.330 176.000 -0.064 0.000 0.909 649 Q CA 0.261 56.052 55.803 -0.020 0.000 0.922 649 Q CB 1.124 29.840 28.738 -0.038 0.000 1.215 649 Q HN 0.450 nan 8.270 nan 0.000 0.427 650 T N 0.446 114.953 114.554 -0.079 0.000 2.930 650 T HA 0.704 5.042 4.350 -0.021 0.000 0.290 650 T C -0.537 174.068 174.700 -0.158 0.000 1.052 650 T CA -0.859 61.177 62.100 -0.106 0.000 1.017 650 T CB 0.912 69.737 68.868 -0.072 0.000 1.137 650 T HN 0.479 nan 8.240 nan 0.000 0.511 651 L N 1.687 122.763 121.223 -0.246 0.000 2.342 651 L HA 0.466 4.793 4.340 -0.021 0.000 0.271 651 L C 1.533 178.228 176.870 -0.291 0.000 1.008 651 L CA -0.998 53.622 54.840 -0.367 0.000 0.818 651 L CB 2.472 44.086 42.059 -0.742 0.000 1.296 651 L HN 1.029 nan 8.230 nan 0.000 0.427 652 S N -0.525 115.064 115.700 -0.185 0.000 2.446 652 S HA -0.105 4.353 4.470 -0.021 0.000 0.225 652 S C 0.936 175.594 174.600 0.096 0.000 1.016 652 S CA 0.489 58.674 58.200 -0.024 0.000 0.943 652 S CB -0.216 62.986 63.200 0.004 0.000 0.786 652 S HN 0.803 nan 8.310 nan 0.000 0.508 653 H N 0.246 119.332 119.070 0.027 0.000 3.010 653 H HA -0.139 4.406 4.556 -0.019 0.000 0.272 653 H C 1.191 176.642 175.328 0.205 0.000 1.151 653 H CA 1.460 57.577 56.048 0.114 0.000 1.159 653 H CB -1.128 28.735 29.762 0.168 0.000 1.295 653 H HN 0.537 nan 8.280 nan 0.000 0.344 654 R N -0.838 119.790 120.500 0.214 0.000 2.302 654 R HA 0.132 4.460 4.340 -0.021 0.000 0.187 654 R C 0.332 176.658 176.300 0.043 0.000 0.904 654 R CA -0.411 55.801 56.100 0.186 0.000 1.105 654 R CB 0.525 30.929 30.300 0.174 0.000 1.239 654 R HN -0.122 nan 8.270 nan 0.000 0.620 655 L N 3.879 125.106 121.223 0.007 0.000 2.573 655 L HA 0.011 4.338 4.340 -0.021 0.000 0.290 655 L C -2.018 174.808 176.870 -0.074 0.000 1.247 655 L CA -1.040 53.769 54.840 -0.051 0.000 0.876 655 L CB -0.128 41.904 42.059 -0.047 0.000 1.123 655 L HN 0.098 nan 8.230 nan 0.000 0.505 656 P HA -0.040 nan 4.420 nan 0.000 0.275 656 P C -0.732 176.549 177.300 -0.032 0.000 1.228 656 P CA -0.669 62.352 63.100 -0.132 0.000 0.786 656 P CB 0.389 31.971 31.700 -0.195 0.000 0.927 657 W N 3.511 124.738 121.300 -0.121 0.000 2.210 657 W HA 0.427 5.083 4.660 -0.007 0.000 0.330 657 W C -1.058 175.421 176.519 -0.068 0.000 1.334 657 W CA 0.434 57.727 57.345 -0.086 0.000 1.227 657 W CB 0.331 29.744 29.460 -0.079 0.000 1.178 657 W HN 0.541 nan 8.180 nan 0.000 0.560 658 A N 5.186 127.242 122.820 -1.274 0.000 2.488 658 A HA 0.301 4.609 4.320 -0.021 0.000 0.298 658 A C -0.951 175.851 177.584 -1.304 0.000 1.044 658 A CA -0.894 50.354 52.037 -1.315 0.000 0.693 658 A CB 1.200 19.850 19.000 -0.585 0.000 1.272 658 A HN 0.668 nan 8.150 nan 0.000 0.402 659 E N 0.862 120.406 120.200 -1.094 0.000 2.498 659 E HA 0.341 4.678 4.350 -0.021 0.000 0.252 659 E C 1.233 177.731 176.600 -0.170 0.000 1.025 659 E CA 1.563 57.760 56.400 -0.340 0.000 0.938 659 E CB 0.046 29.717 29.700 -0.048 0.000 0.947 659 E HN 1.564 nan 8.360 nan 0.000 0.478 660 G N 4.248 113.029 108.800 -0.032 0.000 2.481 660 G HA2 -0.308 3.639 3.960 -0.021 0.000 0.200 660 G HA3 -0.308 3.639 3.960 -0.021 0.000 0.200 660 G C 0.833 175.713 174.900 -0.033 0.000 1.012 660 G CA 0.300 45.380 45.100 -0.034 0.000 0.676 660 G HN 0.704 nan 8.290 nan 0.000 0.488 661 N N 0.397 119.049 118.700 -0.079 0.000 2.405 661 N HA 0.126 4.853 4.740 -0.021 0.000 0.175 661 N C 1.441 176.964 175.510 0.022 0.000 1.051 661 N CA 0.569 53.583 53.050 -0.060 0.000 0.899 661 N CB -0.089 38.322 38.487 -0.126 0.000 1.000 661 N HN 0.458 nan 8.380 nan 0.000 0.451 662 R N -0.508 120.088 120.500 0.159 0.000 4.016 662 R HA -0.124 4.203 4.340 -0.021 0.000 0.385 662 R C -0.843 175.534 176.300 0.129 0.000 1.158 662 R CA 0.898 57.099 56.100 0.169 0.000 1.117 662 R CB -1.750 28.572 30.300 0.036 0.000 1.635 662 R HN 0.454 nan 8.270 nan 0.000 0.560 663 E N 0.729 121.038 120.200 0.183 0.000 2.436 663 E HA -0.044 4.293 4.350 -0.021 0.000 0.262 663 E C 0.713 177.403 176.600 0.149 0.000 1.063 663 E CA 0.366 56.827 56.400 0.102 0.000 0.944 663 E CB 0.506 30.253 29.700 0.077 0.000 0.950 663 E HN 0.083 nan 8.360 nan 0.000 0.444 664 D N -0.260 120.215 120.400 0.125 0.000 2.597 664 D HA 0.100 4.727 4.640 -0.021 0.000 0.261 664 D C 0.910 177.353 176.300 0.239 0.000 1.023 664 D CA 1.008 55.123 54.000 0.192 0.000 0.927 664 D CB 0.301 41.357 40.800 0.427 0.000 1.168 664 D HN 0.658 nan 8.370 nan 0.000 0.491 665 G N 0.760 109.733 108.800 0.288 0.000 2.168 665 G HA2 -0.397 3.550 3.960 -0.021 0.000 0.257 665 G HA3 -0.397 3.550 3.960 -0.021 0.000 0.257 665 G C 0.830 176.001 174.900 0.451 0.000 0.997 665 G CA 0.929 46.258 45.100 0.383 0.000 0.708 665 G HN 0.439 nan 8.290 nan 0.000 0.520 666 Y N 0.114 120.628 120.300 0.357 0.000 2.114 666 Y HA 0.081 4.618 4.550 -0.022 0.000 0.284 666 Y C 2.671 178.744 175.900 0.289 0.000 1.143 666 Y CA 2.173 60.465 58.100 0.320 0.000 1.135 666 Y CB -0.133 38.553 38.460 0.377 0.000 0.980 666 Y HN 0.280 nan 8.280 nan 0.000 0.499 667 L N -1.122 120.481 121.223 0.633 0.000 2.376 667 L HA -0.178 4.150 4.340 -0.021 0.000 0.219 667 L C 2.025 179.097 176.870 0.337 0.000 1.133 667 L CA 0.687 55.792 54.840 0.442 0.000 0.816 667 L CB -0.457 41.857 42.059 0.425 0.000 0.933 667 L HN 0.485 nan 8.230 nan 0.000 0.449 668 W N 0.893 122.295 121.300 0.171 0.000 2.379 668 W HA -0.078 4.572 4.660 -0.016 0.000 0.307 668 W C 2.231 178.810 176.519 0.100 0.000 1.200 668 W CA 1.445 58.860 57.345 0.116 0.000 1.297 668 W CB -0.684 28.841 29.460 0.108 0.000 1.140 668 W HN 0.048 nan 8.180 nan 0.000 0.507 669 G N 1.077 109.922 108.800 0.075 0.000 2.511 669 G HA2 -0.326 3.621 3.960 -0.021 0.000 0.216 669 G HA3 -0.326 3.621 3.960 -0.021 0.000 0.216 669 G C 1.405 176.236 174.900 -0.116 0.000 1.218 669 G CA 1.396 46.461 45.100 -0.059 0.000 0.788 669 G HN 0.280 nan 8.290 nan 0.000 0.560 670 L N 1.235 122.379 121.223 -0.132 0.000 1.997 670 L HA -0.131 4.197 4.340 -0.021 0.000 0.216 670 L C 2.380 179.183 176.870 -0.112 0.000 1.074 670 L CA 2.415 57.168 54.840 -0.146 0.000 0.763 670 L CB -0.808 41.222 42.059 -0.048 0.000 0.890 670 L HN 0.199 nan 8.230 nan 0.000 0.434 671 D N -0.529 119.850 120.400 -0.034 0.000 2.126 671 D HA -0.213 4.415 4.640 -0.021 0.000 0.190 671 D C 1.906 178.164 176.300 -0.070 0.000 1.001 671 D CA 1.551 55.537 54.000 -0.024 0.000 0.841 671 D CB -0.433 40.397 40.800 0.050 0.000 0.949 671 D HN 0.397 nan 8.370 nan 0.000 0.446 672 N N 0.328 118.953 118.700 -0.125 0.000 2.104 672 N HA -0.146 4.581 4.740 -0.021 0.000 0.190 672 N C 1.884 177.359 175.510 -0.058 0.000 1.024 672 N CA 0.601 53.587 53.050 -0.106 0.000 0.853 672 N CB -0.432 37.934 38.487 -0.202 0.000 1.008 672 N HN 0.268 nan 8.380 nan 0.000 0.424 673 M N 0.557 120.028 119.600 -0.215 0.000 2.067 673 M HA -0.091 4.376 4.480 -0.021 0.000 0.260 673 M C 1.886 178.050 176.300 -0.227 0.000 1.069 673 M CA 1.388 56.412 55.300 -0.460 0.000 1.117 673 M CB -0.091 32.037 32.600 -0.785 0.000 1.334 673 M HN 0.029 nan 8.290 nan 0.000 0.407 674 I N -0.508 119.966 120.570 -0.160 0.000 2.151 674 I HA -0.408 3.749 4.170 -0.021 0.000 0.243 674 I C 2.764 178.846 176.117 -0.058 0.000 1.080 674 I CA 1.457 62.702 61.300 -0.091 0.000 1.339 674 I CB -0.650 37.305 38.000 -0.075 0.000 1.039 674 I HN 0.573 nan 8.210 nan 0.000 0.409 675 C N 0.899 120.169 119.300 -0.050 0.000 2.413 675 C HA -0.202 4.245 4.460 -0.021 0.000 0.276 675 C C 2.768 177.747 174.990 -0.020 0.000 1.236 675 C CA 1.072 60.075 59.018 -0.026 0.000 1.735 675 C CB -0.993 26.736 27.740 -0.018 0.000 2.031 675 C HN 0.473 nan 8.230 nan 0.000 0.474 676 L N 0.011 121.220 121.223 -0.023 0.000 2.056 676 L HA -0.074 4.253 4.340 -0.021 0.000 0.207 676 L C 2.543 179.405 176.870 -0.013 0.000 1.078 676 L CA 1.574 56.410 54.840 -0.007 0.000 0.749 676 L CB -0.425 41.646 42.059 0.020 0.000 0.901 676 L HN 0.447 nan 8.230 nan 0.000 0.433 677 L N -0.805 120.399 121.223 -0.033 0.000 2.083 677 L HA -0.256 4.071 4.340 -0.021 0.000 0.209 677 L C 2.593 179.460 176.870 -0.004 0.000 1.083 677 L CA 1.225 56.056 54.840 -0.014 0.000 0.752 677 L CB -0.469 41.586 42.059 -0.005 0.000 0.899 677 L HN 0.361 nan 8.230 nan 0.000 0.433 678 Q N -0.195 119.599 119.800 -0.010 0.000 2.096 678 Q HA -0.170 4.157 4.340 -0.021 0.000 0.204 678 Q C 2.312 178.316 176.000 0.008 0.000 0.982 678 Q CA 1.538 57.338 55.803 -0.005 0.000 0.850 678 Q CB -0.446 28.289 28.738 -0.006 0.000 0.901 678 Q HN 0.607 nan 8.270 nan 0.000 0.422 679 G N 0.572 109.376 108.800 0.007 0.000 2.442 679 G HA2 -0.238 3.709 3.960 -0.021 0.000 0.219 679 G HA3 -0.238 3.709 3.960 -0.021 0.000 0.219 679 G C 1.234 176.148 174.900 0.024 0.000 1.141 679 G CA 0.550 45.658 45.100 0.015 0.000 0.763 679 G HN 0.147 nan 8.290 nan 0.000 0.554 680 L N 1.229 122.466 121.223 0.024 0.000 2.131 680 L HA 0.115 4.442 4.340 -0.021 0.000 0.210 680 L C 3.139 180.048 176.870 0.065 0.000 1.092 680 L CA 1.404 56.268 54.840 0.039 0.000 0.759 680 L CB -0.973 41.107 42.059 0.035 0.000 0.903 680 L HN 0.302 nan 8.230 nan 0.000 0.435 681 A N -1.449 121.399 122.820 0.047 0.000 2.119 681 A HA -0.154 4.153 4.320 -0.021 0.000 0.217 681 A C 2.090 179.764 177.584 0.151 0.000 1.153 681 A CA 0.724 52.798 52.037 0.061 0.000 0.692 681 A CB -0.361 18.612 19.000 -0.046 0.000 0.799 681 A HN 0.530 nan 8.150 nan 0.000 0.458 682 Q N 0.114 119.968 119.800 0.090 0.000 2.435 682 Q HA 0.072 4.399 4.340 -0.021 0.000 0.207 682 Q C 0.655 176.693 176.000 0.062 0.000 0.956 682 Q CA 0.319 56.167 55.803 0.074 0.000 0.917 682 Q CB 0.046 28.809 28.738 0.042 0.000 0.997 682 Q HN 0.537 nan 8.270 nan 0.000 0.497 683 S N 0.000 115.742 115.700 0.070 0.000 2.498 683 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 683 S CA 0.000 58.222 58.200 0.037 0.000 1.107 683 S CB 0.000 63.227 63.200 0.044 0.000 0.593 683 S HN 0.000 nan 8.310 nan 0.000 0.517