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 3ltn_1_C DATA FIRST_RESID 415 DATA SEQUENCE KLTPAQSKNP AKNELYLVEG DSAGGSAKQG RDRKFQAILP LRGKVINTAK DATA SEQUENCE AKMADILKNE EINTMIYTIG AGVXXDFSIE XANYDKIIIM TDADTDGAHI DATA SEQUENCE QTLLLTFFYR YMRPLVEAGH VYIALPPLYK MSKXKGKKEE VAYAWTDGEL DATA SEQUENCE EELRKQFGKG ATLQRYKGLG EMNADQLWET TMNPETRTLI RVTIEDLARA DATA SEQUENCE ERRVNVLMGD KVEPRRKWIE DNVKFT 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 415 K HA 0.000 nan 4.320 nan 0.000 0.191 415 K C 0.000 176.609 176.600 0.016 0.000 0.988 415 K CA 0.000 56.293 56.287 0.009 0.000 0.838 415 K CB 0.000 32.503 32.500 0.006 0.000 1.064 416 L N 0.341 121.579 121.223 0.026 0.000 2.362 416 L HA 0.884 5.223 4.340 -0.001 0.000 0.271 416 L C -0.200 176.691 176.870 0.036 0.000 1.002 416 L CA -0.074 54.788 54.840 0.037 0.000 0.818 416 L CB 2.709 44.803 42.059 0.059 0.000 1.298 416 L HN 0.663 nan 8.230 nan 0.000 0.420 417 T N 5.705 120.280 114.554 0.034 0.000 2.811 417 T HA 0.485 4.835 4.350 -0.001 0.000 0.309 417 T C -2.427 172.300 174.700 0.044 0.000 1.005 417 T CA -0.817 61.298 62.100 0.025 0.000 0.955 417 T CB 0.750 69.620 68.868 0.005 0.000 0.970 417 T HN 0.513 nan 8.240 nan 0.000 0.496 418 P HA 0.516 nan 4.420 nan 0.000 0.289 418 P C -1.096 176.240 177.300 0.061 0.000 1.299 418 P CA -0.713 62.434 63.100 0.078 0.000 0.766 418 P CB 0.592 32.325 31.700 0.056 0.000 1.226 419 A N -0.820 122.044 122.820 0.074 0.000 2.330 419 A HA 0.533 4.853 4.320 -0.001 0.000 0.327 419 A C 1.364 178.968 177.584 0.035 0.000 1.155 419 A CA 0.047 52.114 52.037 0.051 0.000 0.803 419 A CB 0.289 19.343 19.000 0.090 0.000 1.208 419 A HN 0.456 nan 8.150 nan 0.000 0.477 420 Q N 1.132 120.945 119.800 0.023 0.000 2.133 420 Q HA -0.085 4.254 4.340 -0.001 0.000 0.208 420 Q C 1.121 177.135 176.000 0.023 0.000 0.991 420 Q CA 2.431 58.245 55.803 0.018 0.000 0.867 420 Q CB -0.736 28.011 28.738 0.015 0.000 0.911 420 Q HN 0.826 nan 8.270 nan 0.000 0.417 421 S N -0.923 114.799 115.700 0.038 0.000 2.638 421 S HA 0.689 5.158 4.470 -0.001 0.000 0.298 421 S C -0.179 174.431 174.600 0.016 0.000 1.111 421 S CA -0.066 58.152 58.200 0.031 0.000 1.027 421 S CB 1.748 64.977 63.200 0.047 0.000 1.064 421 S HN 0.790 nan 8.310 nan 0.000 0.525 422 K N 1.692 122.089 120.400 -0.005 0.000 2.334 422 K HA 0.611 4.930 4.320 -0.001 0.000 0.265 422 K C -0.771 175.811 176.600 -0.030 0.000 1.039 422 K CA -0.822 55.444 56.287 -0.036 0.000 0.920 422 K CB 0.282 32.755 32.500 -0.045 0.000 1.160 422 K HN 0.615 nan 8.250 nan 0.000 0.451 423 N N 3.471 122.151 118.700 -0.034 0.000 2.599 423 N HA 0.344 5.084 4.740 -0.001 0.000 0.283 423 N C -2.714 172.781 175.510 -0.026 0.000 1.160 423 N CA -2.150 50.889 53.050 -0.019 0.000 0.869 423 N CB 2.503 40.996 38.487 0.010 0.000 1.448 423 N HN 0.139 nan 8.380 nan 0.000 0.535 424 P HA 0.162 nan 4.420 nan 0.000 0.245 424 P C 0.639 177.958 177.300 0.031 0.000 1.212 424 P CA 0.337 63.424 63.100 -0.022 0.000 0.774 424 P CB 0.364 32.043 31.700 -0.036 0.000 0.999 425 A N 0.199 123.032 122.820 0.023 0.000 1.970 425 A HA -0.027 4.293 4.320 -0.001 0.000 0.216 425 A C 1.273 178.877 177.584 0.033 0.000 1.170 425 A CA 0.993 53.047 52.037 0.028 0.000 0.645 425 A CB -0.359 18.643 19.000 0.003 0.000 0.816 425 A HN 0.140 nan 8.150 nan 0.000 0.447 426 K N 0.162 120.582 120.400 0.033 0.000 2.956 426 K HA 0.177 4.497 4.320 -0.001 0.000 0.239 426 K C -2.136 174.541 176.600 0.128 0.000 1.253 426 K CA -0.341 55.961 56.287 0.025 0.000 0.963 426 K CB -0.036 32.401 32.500 -0.106 0.000 1.297 426 K HN 0.180 nan 8.250 nan 0.000 0.566 427 N N 1.791 120.625 118.700 0.222 0.000 2.310 427 N HA 0.314 5.054 4.740 -0.001 0.000 0.292 427 N C -1.617 174.165 175.510 0.453 0.000 1.049 427 N CA -0.351 52.907 53.050 0.348 0.000 0.849 427 N CB 2.044 40.635 38.487 0.173 0.000 1.532 427 N HN 0.409 nan 8.380 nan 0.000 0.479 428 E N 1.217 121.707 120.200 0.484 0.000 2.183 428 E HA 0.402 4.751 4.350 -0.001 0.000 0.271 428 E C -0.759 176.016 176.600 0.292 0.000 0.919 428 E CA -0.709 55.905 56.400 0.358 0.000 0.781 428 E CB 2.404 32.330 29.700 0.376 0.000 1.140 428 E HN 0.222 nan 8.360 nan 0.000 0.402 429 L N 4.495 125.714 121.223 -0.007 0.000 2.319 429 L HA 0.396 4.736 4.340 -0.001 0.000 0.281 429 L C -1.561 175.272 176.870 -0.061 0.000 1.005 429 L CA -0.588 54.103 54.840 -0.249 0.000 0.828 429 L CB 0.531 42.058 42.059 -0.886 0.000 1.227 429 L HN 0.692 nan 8.230 nan 0.000 0.415 430 Y N 5.036 125.292 120.300 -0.073 0.000 2.328 430 Y HA 0.393 4.943 4.550 -0.001 0.000 0.337 430 Y C -0.015 175.880 175.900 -0.009 0.000 1.008 430 Y CA -0.529 57.561 58.100 -0.017 0.000 1.129 430 Y CB 1.662 40.120 38.460 -0.003 0.000 1.185 430 Y HN 0.425 nan 8.280 nan 0.000 0.476 431 L N 5.551 126.829 121.223 0.092 0.000 2.276 431 L HA 0.550 4.889 4.340 -0.001 0.000 0.286 431 L C -0.769 176.148 176.870 0.078 0.000 1.024 431 L CA -0.711 54.174 54.840 0.075 0.000 0.826 431 L CB 0.733 42.833 42.059 0.068 0.000 1.211 431 L HN 0.327 nan 8.230 nan 0.000 0.422 432 V N 2.108 122.066 119.914 0.073 0.000 2.769 432 V HA 0.271 4.390 4.120 -0.001 0.000 0.312 432 V C 0.100 176.214 176.094 0.033 0.000 1.058 432 V CA -0.733 61.609 62.300 0.070 0.000 0.952 432 V CB 2.283 34.152 31.823 0.078 0.000 1.019 432 V HN 0.747 nan 8.190 nan 0.000 0.445 433 E N 2.647 122.864 120.200 0.028 0.000 2.001 433 E HA 0.511 4.860 4.350 -0.001 0.000 0.279 433 E C 0.031 176.638 176.600 0.011 0.000 1.045 433 E CA 0.434 56.841 56.400 0.011 0.000 0.833 433 E CB 0.425 30.132 29.700 0.011 0.000 1.077 433 E HN 1.100 nan 8.360 nan 0.000 0.397 434 G N 4.264 113.066 108.800 0.004 0.000 2.788 434 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.686 434 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.686 434 G C 0.209 175.112 174.900 0.005 0.000 1.147 434 G CA -0.330 44.772 45.100 0.003 0.000 0.755 434 G HN 0.603 nan 8.290 nan 0.000 0.634 435 D N 0.937 121.338 120.400 0.001 0.000 2.123 435 D HA -0.146 4.494 4.640 -0.001 0.000 0.196 435 D C 2.918 179.220 176.300 0.004 0.000 0.992 435 D CA 2.356 56.357 54.000 0.002 0.000 0.833 435 D CB -0.315 40.484 40.800 -0.001 0.000 0.954 435 D HN 0.858 nan 8.370 nan 0.000 0.455 436 S N 0.840 116.543 115.700 0.005 0.000 2.356 436 S HA -0.065 4.404 4.470 -0.001 0.000 0.223 436 S C 2.153 176.758 174.600 0.009 0.000 1.032 436 S CA 2.168 60.372 58.200 0.007 0.000 1.005 436 S CB -0.388 62.817 63.200 0.009 0.000 0.867 436 S HN 0.231 nan 8.310 nan 0.000 0.449 437 A N 1.085 123.912 122.820 0.013 0.000 1.902 437 A HA 0.222 4.542 4.320 -0.001 0.000 0.217 437 A C 2.558 180.150 177.584 0.014 0.000 1.181 437 A CA 1.928 53.975 52.037 0.017 0.000 0.623 437 A CB -1.422 17.591 19.000 0.022 0.000 0.818 437 A HN 0.738 nan 8.150 nan 0.000 0.443 438 G N -0.439 108.369 108.800 0.014 0.000 2.476 438 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.218 438 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.218 438 G C 1.588 176.485 174.900 -0.004 0.000 1.164 438 G CA 1.407 46.513 45.100 0.010 0.000 0.768 438 G HN 0.756 nan 8.290 nan 0.000 0.560 439 G N 0.671 109.469 108.800 -0.003 0.000 2.553 439 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 439 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 439 G C 2.136 177.028 174.900 -0.013 0.000 1.195 439 G CA 1.584 46.678 45.100 -0.009 0.000 0.779 439 G HN 0.424 nan 8.290 nan 0.000 0.577 440 S N 0.839 116.536 115.700 -0.005 0.000 2.387 440 S HA -0.072 4.398 4.470 -0.001 0.000 0.230 440 S C 2.753 177.342 174.600 -0.017 0.000 1.035 440 S CA 1.399 59.597 58.200 -0.003 0.000 1.014 440 S CB -0.412 62.795 63.200 0.011 0.000 0.836 440 S HN 0.664 nan 8.310 nan 0.000 0.466 441 A N 1.593 124.397 122.820 -0.026 0.000 1.858 441 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 441 A C 2.257 179.785 177.584 -0.093 0.000 1.190 441 A CA 2.342 54.340 52.037 -0.064 0.000 0.617 441 A CB -1.285 17.680 19.000 -0.060 0.000 0.827 441 A HN 0.538 nan 8.150 nan 0.000 0.443 442 K N -0.414 119.943 120.400 -0.071 0.000 2.103 442 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 442 K C 2.016 178.564 176.600 -0.086 0.000 1.048 442 K CA 2.037 58.278 56.287 -0.077 0.000 0.930 442 K CB -0.862 31.609 32.500 -0.049 0.000 0.716 442 K HN 0.786 nan 8.250 nan 0.000 0.444 443 Q N -0.595 119.165 119.800 -0.068 0.000 1.921 443 Q HA -0.003 4.336 4.340 -0.001 0.000 0.208 443 Q C 1.537 177.474 176.000 -0.106 0.000 0.994 443 Q CA 1.059 56.819 55.803 -0.071 0.000 0.857 443 Q CB -0.425 28.287 28.738 -0.043 0.000 0.925 443 Q HN 0.613 nan 8.270 nan 0.000 0.421 444 G N 0.995 109.744 108.800 -0.085 0.000 2.351 444 G HA2 0.410 4.370 3.960 -0.001 0.000 0.287 444 G HA3 0.410 4.370 3.960 -0.001 0.000 0.287 444 G C -0.627 174.189 174.900 -0.139 0.000 1.159 444 G CA -0.334 44.696 45.100 -0.117 0.000 0.929 444 G HN 0.289 nan 8.290 nan 0.000 0.435 445 R N 1.543 121.827 120.500 -0.359 0.000 3.570 445 R HA 0.051 4.391 4.340 -0.001 0.000 0.270 445 R C -2.480 173.518 176.300 -0.503 0.000 0.980 445 R CA -0.901 54.995 56.100 -0.340 0.000 0.944 445 R CB 0.397 30.562 30.300 -0.225 0.000 1.278 445 R HN 0.351 nan 8.270 nan 0.000 0.549 446 D N 2.197 122.323 120.400 -0.458 0.000 2.393 446 D HA 0.114 4.753 4.640 -0.001 0.000 0.232 446 D C 1.106 177.172 176.300 -0.390 0.000 1.192 446 D CA -0.445 53.326 54.000 -0.382 0.000 0.882 446 D CB 0.924 41.600 40.800 -0.206 0.000 1.038 446 D HN 0.525 nan 8.370 nan 0.000 0.499 447 R N 2.463 122.822 120.500 -0.237 0.000 2.316 447 R HA -0.068 4.271 4.340 -0.001 0.000 0.202 447 R C 1.553 177.802 176.300 -0.085 0.000 1.029 447 R CA 0.842 56.845 56.100 -0.162 0.000 1.018 447 R CB -0.327 29.907 30.300 -0.110 0.000 0.888 447 R HN 0.195 nan 8.270 nan 0.000 0.471 448 K N 1.531 121.912 120.400 -0.031 0.000 2.362 448 K HA -0.096 4.224 4.320 -0.001 0.000 0.200 448 K C 1.037 177.785 176.600 0.246 0.000 1.046 448 K CA 1.393 57.749 56.287 0.116 0.000 0.952 448 K CB -0.744 31.872 32.500 0.193 0.000 0.753 448 K HN 0.722 nan 8.250 nan 0.000 0.466 449 F N -1.531 118.451 119.950 0.053 0.000 2.760 449 F HA 0.257 4.784 4.527 -0.001 0.000 0.326 449 F C -0.719 175.161 175.800 0.132 0.000 1.268 449 F CA -0.869 57.180 58.000 0.081 0.000 0.957 449 F CB -0.382 38.664 39.000 0.077 0.000 1.457 449 F HN 0.131 nan 8.300 nan 0.000 0.497 450 Q N 1.509 121.133 119.800 -0.292 0.000 2.345 450 Q HA 0.893 5.232 4.340 -0.001 0.000 0.275 450 Q C -1.503 174.483 176.000 -0.024 0.000 1.063 450 Q CA -1.217 54.512 55.803 -0.123 0.000 0.819 450 Q CB 2.710 31.270 28.738 -0.297 0.000 1.356 450 Q HN 0.351 nan 8.270 nan 0.000 0.418 451 A N 1.260 124.150 122.820 0.117 0.000 2.350 451 A HA 0.891 5.210 4.320 -0.001 0.000 0.324 451 A C -0.500 177.133 177.584 0.080 0.000 1.118 451 A CA -0.373 51.730 52.037 0.110 0.000 0.783 451 A CB 1.191 20.327 19.000 0.227 0.000 1.236 451 A HN 0.944 nan 8.150 nan 0.000 0.457 452 I N 1.301 121.892 120.570 0.034 0.000 2.377 452 I HA 0.810 4.979 4.170 -0.001 0.000 0.293 452 I C -0.598 175.547 176.117 0.047 0.000 0.987 452 I CA -0.952 60.373 61.300 0.041 0.000 1.185 452 I CB 0.887 38.880 38.000 -0.012 0.000 1.341 452 I HN 0.869 nan 8.210 nan 0.000 0.455 453 L N 7.869 129.126 121.223 0.057 0.000 2.457 453 L HA 0.714 5.053 4.340 -0.001 0.000 0.266 453 L C -2.799 174.090 176.870 0.031 0.000 0.979 453 L CA -1.690 53.172 54.840 0.036 0.000 0.857 453 L CB 2.631 44.705 42.059 0.025 0.000 1.213 453 L HN 0.564 nan 8.230 nan 0.000 0.418 454 P HA 0.396 nan 4.420 nan 0.000 0.284 454 P C -1.296 176.001 177.300 -0.006 0.000 1.258 454 P CA -0.328 62.779 63.100 0.012 0.000 0.824 454 P CB 1.243 32.947 31.700 0.008 0.000 1.038 455 L N 2.734 123.950 121.223 -0.012 0.000 2.324 455 L HA 0.422 4.762 4.340 -0.001 0.000 0.274 455 L C 0.808 177.660 176.870 -0.030 0.000 1.012 455 L CA -0.624 54.195 54.840 -0.034 0.000 0.859 455 L CB 0.707 42.737 42.059 -0.048 0.000 1.224 455 L HN 0.108 nan 8.230 nan 0.000 0.429 456 R N 3.227 123.709 120.500 -0.031 0.000 3.641 456 R HA 0.386 4.725 4.340 -0.001 0.000 0.189 456 R C 0.568 176.851 176.300 -0.028 0.000 1.706 456 R CA 0.242 56.328 56.100 -0.024 0.000 1.311 456 R CB -0.715 29.571 30.300 -0.023 0.000 1.330 456 R HN 0.870 nan 8.270 nan 0.000 0.727 457 G N -0.232 108.553 108.800 -0.026 0.000 2.685 457 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.387 457 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.387 457 G C -0.513 174.361 174.900 -0.043 0.000 1.324 457 G CA -0.433 44.651 45.100 -0.025 0.000 0.878 457 G HN 0.690 nan 8.290 nan 0.000 0.527 458 K N -0.426 119.952 120.400 -0.037 0.000 2.453 458 K HA 0.565 4.885 4.320 -0.001 0.000 0.280 458 K C 0.923 177.466 176.600 -0.096 0.000 1.045 458 K CA 0.537 56.785 56.287 -0.065 0.000 1.059 458 K CB 0.124 32.612 32.500 -0.021 0.000 0.901 458 K HN 1.887 nan 8.250 nan 0.000 0.475 459 V N 1.930 121.759 119.914 -0.141 0.000 2.740 459 V HA 0.330 4.450 4.120 -0.001 0.000 0.303 459 V C 1.701 177.710 176.094 -0.142 0.000 1.054 459 V CA -0.087 62.120 62.300 -0.155 0.000 1.106 459 V CB 0.175 31.886 31.823 -0.188 0.000 0.957 459 V HN 0.897 nan 8.190 nan 0.000 0.486 460 I N 2.802 123.289 120.570 -0.137 0.000 2.919 460 I HA 0.043 4.213 4.170 -0.001 0.000 0.303 460 I C 0.853 176.922 176.117 -0.080 0.000 1.221 460 I CA 0.239 61.476 61.300 -0.104 0.000 1.444 460 I CB -0.538 37.389 38.000 -0.123 0.000 1.331 460 I HN 0.876 nan 8.210 nan 0.000 0.572 461 N N 4.356 123.034 118.700 -0.037 0.000 2.605 461 N HA 0.137 4.876 4.740 -0.001 0.000 0.258 461 N C 1.119 176.656 175.510 0.046 0.000 1.156 461 N CA 0.382 53.432 53.050 -0.001 0.000 1.008 461 N CB 0.296 38.790 38.487 0.011 0.000 1.354 461 N HN 0.825 nan 8.380 nan 0.000 0.509 462 T N -0.044 114.568 114.554 0.097 0.000 3.584 462 T HA 0.241 4.590 4.350 -0.001 0.000 0.252 462 T C 0.958 175.797 174.700 0.232 0.000 1.103 462 T CA 0.144 62.371 62.100 0.212 0.000 0.977 462 T CB -0.075 69.042 68.868 0.415 0.000 1.044 462 T HN 0.370 nan 8.240 nan 0.000 0.589 463 A N -0.619 122.278 122.820 0.128 0.000 2.653 463 A HA 0.715 5.034 4.320 -0.001 0.000 0.248 463 A C 1.379 179.000 177.584 0.061 0.000 1.211 463 A CA 0.042 52.134 52.037 0.091 0.000 0.991 463 A CB 0.262 19.299 19.000 0.061 0.000 1.252 463 A HN 0.530 nan 8.150 nan 0.000 0.593 464 K N -0.079 120.355 120.400 0.058 0.000 3.054 464 K HA 0.755 5.074 4.320 -0.001 0.000 0.203 464 K C -0.294 176.329 176.600 0.037 0.000 1.126 464 K CA 0.583 56.894 56.287 0.039 0.000 1.023 464 K CB -0.039 32.479 32.500 0.029 0.000 0.722 464 K HN 1.688 nan 8.250 nan 0.000 0.441 465 A N 0.049 122.899 122.820 0.049 0.000 2.540 465 A HA 0.767 5.087 4.320 -0.001 0.000 0.297 465 A C 0.103 177.716 177.584 0.049 0.000 1.056 465 A CA -0.063 51.996 52.037 0.038 0.000 0.700 465 A CB 0.843 19.858 19.000 0.025 0.000 1.280 465 A HN 0.961 nan 8.150 nan 0.000 0.398 466 K N 0.650 121.071 120.400 0.035 0.000 2.156 466 K HA 0.470 4.789 4.320 -0.001 0.000 0.242 466 K C 0.876 177.500 176.600 0.040 0.000 1.033 466 K CA 0.866 57.177 56.287 0.040 0.000 0.878 466 K CB -0.136 32.380 32.500 0.027 0.000 1.057 466 K HN 1.346 nan 8.250 nan 0.000 0.505 467 M N 0.606 120.232 119.600 0.045 0.000 2.288 467 M HA 0.129 4.608 4.480 -0.001 0.000 0.266 467 M C 2.241 178.543 176.300 0.004 0.000 1.072 467 M CA 2.029 57.351 55.300 0.036 0.000 1.132 467 M CB -0.657 31.976 32.600 0.055 0.000 1.386 467 M HN 0.816 nan 8.290 nan 0.000 0.432 468 A N 0.344 123.169 122.820 0.008 0.000 1.883 468 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 468 A C 1.894 179.470 177.584 -0.014 0.000 1.186 468 A CA 2.221 54.257 52.037 -0.002 0.000 0.624 468 A CB -1.157 17.844 19.000 0.003 0.000 0.822 468 A HN 0.588 nan 8.150 nan 0.000 0.444 469 D N 0.145 120.538 120.400 -0.012 0.000 2.097 469 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 469 D C 1.976 178.250 176.300 -0.044 0.000 0.989 469 D CA 1.541 55.527 54.000 -0.023 0.000 0.827 469 D CB -0.444 40.348 40.800 -0.014 0.000 0.966 469 D HN 0.569 nan 8.370 nan 0.000 0.456 470 I N 1.165 121.705 120.570 -0.050 0.000 2.127 470 I HA -0.290 3.880 4.170 -0.001 0.000 0.241 470 I C 3.162 179.211 176.117 -0.113 0.000 1.075 470 I CA 1.174 62.417 61.300 -0.094 0.000 1.334 470 I CB -1.015 36.916 38.000 -0.115 0.000 1.040 470 I HN 0.011 nan 8.210 nan 0.000 0.405 471 L N 1.088 122.260 121.223 -0.085 0.000 2.083 471 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 471 L C 2.904 179.740 176.870 -0.057 0.000 1.083 471 L CA 2.680 57.479 54.840 -0.069 0.000 0.752 471 L CB -2.229 39.805 42.059 -0.042 0.000 0.899 471 L HN 0.433 nan 8.230 nan 0.000 0.433 472 K N 0.564 120.934 120.400 -0.050 0.000 2.439 472 K HA -0.020 4.299 4.320 -0.001 0.000 0.197 472 K C 1.175 177.742 176.600 -0.054 0.000 1.041 472 K CA 0.558 56.820 56.287 -0.042 0.000 0.970 472 K CB -0.978 31.503 32.500 -0.031 0.000 0.773 472 K HN 0.867 nan 8.250 nan 0.000 0.479 473 N N 1.320 119.974 118.700 -0.077 0.000 2.452 473 N HA -0.042 4.698 4.740 -0.001 0.000 0.266 473 N C 0.314 175.767 175.510 -0.095 0.000 1.175 473 N CA 0.167 53.162 53.050 -0.091 0.000 0.945 473 N CB 0.882 39.295 38.487 -0.123 0.000 1.063 473 N HN 0.432 nan 8.380 nan 0.000 0.472 474 E N 2.852 123.007 120.200 -0.075 0.000 2.058 474 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 474 E C 1.111 177.665 176.600 -0.077 0.000 0.997 474 E CA 1.390 57.752 56.400 -0.062 0.000 0.801 474 E CB 0.163 29.835 29.700 -0.047 0.000 0.746 474 E HN 0.707 nan 8.360 nan 0.000 0.450 475 E N 0.979 121.118 120.200 -0.101 0.000 2.038 475 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 475 E C 2.329 178.830 176.600 -0.165 0.000 1.000 475 E CA 0.901 57.228 56.400 -0.121 0.000 0.803 475 E CB -0.545 29.067 29.700 -0.146 0.000 0.750 475 E HN 0.355 nan 8.360 nan 0.000 0.448 476 I N 1.898 122.318 120.570 -0.250 0.000 2.163 476 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 476 I C 2.804 178.815 176.117 -0.177 0.000 1.085 476 I CA 1.715 62.794 61.300 -0.367 0.000 1.347 476 I CB -1.214 36.505 38.000 -0.469 0.000 1.044 476 I HN 0.215 nan 8.210 nan 0.000 0.408 477 N N 0.804 119.438 118.700 -0.110 0.000 2.043 477 N HA -0.248 4.492 4.740 -0.001 0.000 0.193 477 N C 2.050 177.556 175.510 -0.006 0.000 1.037 477 N CA 2.678 55.704 53.050 -0.040 0.000 0.851 477 N CB -1.718 36.748 38.487 -0.035 0.000 1.027 477 N HN 0.562 nan 8.380 nan 0.000 0.422 478 T N -0.478 114.065 114.554 -0.018 0.000 2.720 478 T HA -0.047 4.302 4.350 -0.001 0.000 0.268 478 T C 2.202 176.928 174.700 0.043 0.000 1.037 478 T CA 1.891 63.998 62.100 0.011 0.000 1.144 478 T CB -0.411 68.457 68.868 -0.001 0.000 0.864 478 T HN 0.494 nan 8.240 nan 0.000 0.444 479 M N 0.150 119.768 119.600 0.030 0.000 2.080 479 M HA -0.003 4.477 4.480 -0.001 0.000 0.260 479 M C 2.377 178.786 176.300 0.181 0.000 1.068 479 M CA 1.477 56.839 55.300 0.103 0.000 1.109 479 M CB -0.387 32.267 32.600 0.090 0.000 1.342 479 M HN 0.404 nan 8.290 nan 0.000 0.405 480 I N -0.822 119.849 120.570 0.168 0.000 2.090 480 I HA -0.326 3.843 4.170 -0.001 0.000 0.236 480 I C 2.970 179.180 176.117 0.154 0.000 1.064 480 I CA 2.208 63.633 61.300 0.209 0.000 1.324 480 I CB -1.514 36.590 38.000 0.174 0.000 1.044 480 I HN 0.443 nan 8.210 nan 0.000 0.399 481 Y N 1.695 122.058 120.300 0.105 0.000 2.256 481 Y HA -0.278 4.272 4.550 -0.001 0.000 0.288 481 Y C 2.980 178.945 175.900 0.108 0.000 1.155 481 Y CA 2.137 60.288 58.100 0.084 0.000 1.203 481 Y CB -1.913 36.581 38.460 0.056 0.000 0.980 481 Y HN 0.498 nan 8.280 nan 0.000 0.530 482 T N -2.395 112.244 114.554 0.141 0.000 2.904 482 T HA -0.015 4.335 4.350 -0.001 0.000 0.267 482 T C 1.975 176.876 174.700 0.335 0.000 1.059 482 T CA 2.004 64.229 62.100 0.208 0.000 1.137 482 T CB -1.102 67.885 68.868 0.199 0.000 0.879 482 T HN 1.166 nan 8.240 nan 0.000 0.467 483 I N 0.667 121.417 120.570 0.299 0.000 2.703 483 I HA 0.601 4.771 4.170 -0.001 0.000 0.259 483 I C 2.539 178.759 176.117 0.173 0.000 1.151 483 I CA 1.215 62.721 61.300 0.343 0.000 1.470 483 I CB -1.601 36.575 38.000 0.293 0.000 1.112 483 I HN 0.784 nan 8.210 nan 0.000 0.437 484 G N -0.584 108.283 108.800 0.112 0.000 3.211 484 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.206 484 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.206 484 G C 1.852 176.722 174.900 -0.051 0.000 1.418 484 G CA 1.512 46.625 45.100 0.022 0.000 0.958 484 G HN 1.960 nan 8.290 nan 0.000 0.567 485 A N 0.289 123.012 122.820 -0.162 0.000 1.935 485 A HA 0.299 4.619 4.320 -0.001 0.000 0.224 485 A C 2.807 180.206 177.584 -0.308 0.000 1.324 485 A CA 3.691 55.473 52.037 -0.425 0.000 0.686 485 A CB -0.888 17.445 19.000 -1.113 0.000 0.837 485 A HN 2.904 nan 8.150 nan 0.000 0.481 486 G N -3.205 105.526 108.800 -0.115 0.000 2.255 486 G HA2 0.401 4.361 3.960 -0.001 0.000 0.216 486 G HA3 0.401 4.361 3.960 -0.001 0.000 0.216 486 G C -0.098 174.973 174.900 0.284 0.000 1.307 486 G CA 0.273 45.399 45.100 0.044 0.000 1.162 486 G HN 2.102 nan 8.290 nan 0.000 0.494 491 F N 1.059 121.016 119.950 0.012 0.000 2.134 491 F HA 0.283 4.810 4.527 -0.001 0.000 0.299 491 F C 2.064 177.864 175.800 -0.000 0.000 1.097 491 F CA 3.735 61.741 58.000 0.009 0.000 1.264 491 F CB -0.390 38.603 39.000 -0.010 0.000 1.001 491 F HN 1.703 nan 8.300 nan 0.000 0.479 492 S N -0.211 115.389 115.700 -0.166 0.000 3.443 492 S HA -0.159 4.310 4.470 -0.001 0.000 0.635 492 S C -0.154 174.153 174.600 -0.488 0.000 2.555 492 S CA 1.138 59.178 58.200 -0.268 0.000 2.778 492 S CB -1.476 61.565 63.200 -0.266 0.000 0.331 492 S HN 0.563 nan 8.310 nan 0.000 1.765 493 I N -1.409 118.941 120.570 -0.367 0.000 3.383 493 I HA 0.659 4.828 4.170 -0.001 0.000 0.322 493 I C 0.835 176.827 176.117 -0.209 0.000 1.296 493 I CA -0.482 60.628 61.300 -0.316 0.000 0.933 493 I CB 0.395 38.358 38.000 -0.063 0.000 1.286 493 I HN 1.306 nan 8.210 nan 0.000 0.464 497 N N -0.905 117.788 118.700 -0.011 0.000 1.952 497 N HA 0.450 5.190 4.740 -0.001 0.000 0.231 497 N C -0.113 175.201 175.510 -0.326 0.000 1.378 497 N CA 0.774 53.733 53.050 -0.152 0.000 0.828 497 N CB 0.356 38.733 38.487 -0.184 0.000 1.097 497 N HN 0.696 nan 8.380 nan 0.000 0.476 498 Y N -0.869 119.453 120.300 0.036 0.000 2.524 498 Y HA 0.595 5.144 4.550 -0.001 0.000 0.344 498 Y C 0.765 176.718 175.900 0.090 0.000 1.012 498 Y CA -0.208 57.936 58.100 0.074 0.000 1.068 498 Y CB 2.105 40.619 38.460 0.090 0.000 1.249 498 Y HN 0.117 nan 8.280 nan 0.000 0.468 499 D N 1.290 121.863 120.400 0.289 0.000 2.525 499 D HA 0.412 5.052 4.640 -0.001 0.000 0.229 499 D C -0.214 176.294 176.300 0.347 0.000 1.202 499 D CA -0.104 54.109 54.000 0.354 0.000 0.828 499 D CB -0.017 40.927 40.800 0.240 0.000 1.008 499 D HN 0.513 nan 8.370 nan 0.000 0.493 500 K N -0.183 120.385 120.400 0.280 0.000 2.582 500 K HA 0.424 4.743 4.320 -0.001 0.000 0.259 500 K C -1.765 174.881 176.600 0.076 0.000 0.973 500 K CA -0.396 55.958 56.287 0.111 0.000 0.880 500 K CB 2.324 34.729 32.500 -0.158 0.000 1.310 500 K HN 0.160 nan 8.250 nan 0.000 0.443 501 I N 5.230 125.856 120.570 0.094 0.000 2.354 501 I HA 0.417 4.586 4.170 -0.001 0.000 0.286 501 I C -0.588 175.541 176.117 0.019 0.000 1.007 501 I CA -0.667 60.630 61.300 -0.005 0.000 1.167 501 I CB 1.007 38.973 38.000 -0.057 0.000 1.320 501 I HN 0.403 nan 8.210 nan 0.000 0.458 502 I N 7.272 127.751 120.570 -0.153 0.000 2.406 502 I HA 0.432 4.602 4.170 -0.001 0.000 0.290 502 I C -0.364 175.635 176.117 -0.197 0.000 0.999 502 I CA -0.569 60.581 61.300 -0.249 0.000 1.124 502 I CB 2.115 39.695 38.000 -0.700 0.000 1.289 502 I HN 0.377 nan 8.210 nan 0.000 0.441 503 I N 6.720 127.264 120.570 -0.042 0.000 2.321 503 I HA 0.407 4.577 4.170 -0.001 0.000 0.291 503 I C -0.286 175.843 176.117 0.019 0.000 0.998 503 I CA -0.283 61.029 61.300 0.020 0.000 1.227 503 I CB 1.441 39.487 38.000 0.077 0.000 1.368 503 I HN 0.513 nan 8.210 nan 0.000 0.466 504 M N 7.658 127.290 119.600 0.053 0.000 2.093 504 M HA 0.407 4.887 4.480 -0.001 0.000 0.297 504 M C -0.622 175.721 176.300 0.072 0.000 0.938 504 M CA -0.180 55.175 55.300 0.092 0.000 0.920 504 M CB 1.301 34.020 32.600 0.199 0.000 1.517 504 M HN 0.756 nan 8.290 nan 0.000 0.427 505 T N -0.148 114.438 114.554 0.053 0.000 2.887 505 T HA 0.530 4.880 4.350 -0.001 0.000 0.292 505 T C -0.495 174.222 174.700 0.027 0.000 1.087 505 T CA -0.989 61.132 62.100 0.036 0.000 1.009 505 T CB 1.302 70.186 68.868 0.027 0.000 1.203 505 T HN 0.478 nan 8.240 nan 0.000 0.518 506 D N 0.880 121.291 120.400 0.019 0.000 2.419 506 D HA 0.369 5.009 4.640 -0.001 0.000 0.236 506 D C 0.397 176.701 176.300 0.008 0.000 1.165 506 D CA 0.170 54.175 54.000 0.008 0.000 0.882 506 D CB 0.459 41.266 40.800 0.011 0.000 1.201 506 D HN 0.872 nan 8.370 nan 0.000 0.443 507 A N 1.942 124.757 122.820 -0.007 0.000 3.168 507 A HA 0.338 4.658 4.320 -0.001 0.000 0.260 507 A C -0.389 177.190 177.584 -0.010 0.000 1.598 507 A CA -0.451 51.582 52.037 -0.008 0.000 1.285 507 A CB -0.574 18.405 19.000 -0.034 0.000 1.149 507 A HN 0.495 nan 8.150 nan 0.000 0.630 508 D N -2.104 118.298 120.400 0.004 0.000 2.732 508 D HA 0.385 5.025 4.640 -0.001 0.000 0.292 508 D C 1.073 177.381 176.300 0.014 0.000 1.135 508 D CA 0.244 54.246 54.000 0.003 0.000 1.071 508 D CB -0.139 40.661 40.800 0.001 0.000 1.457 508 D HN 0.019 nan 8.370 nan 0.000 0.547 509 T N -2.586 111.974 114.554 0.009 0.000 2.708 509 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 509 T C 1.041 175.765 174.700 0.040 0.000 1.037 509 T CA 1.403 63.511 62.100 0.012 0.000 1.146 509 T CB -0.531 68.330 68.868 -0.012 0.000 0.865 509 T HN 0.395 nan 8.240 nan 0.000 0.435 510 D N 1.570 121.995 120.400 0.042 0.000 2.178 510 D HA -0.026 4.613 4.640 -0.001 0.000 0.201 510 D C 2.379 178.728 176.300 0.082 0.000 0.980 510 D CA 1.285 55.333 54.000 0.079 0.000 0.842 510 D CB -0.561 40.272 40.800 0.055 0.000 0.948 510 D HN 0.592 nan 8.370 nan 0.000 0.472 511 G N 1.285 110.115 108.800 0.049 0.000 2.414 511 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.215 511 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.215 511 G C 1.799 176.726 174.900 0.045 0.000 1.188 511 G CA 1.137 46.260 45.100 0.037 0.000 0.783 511 G HN 0.348 nan 8.290 nan 0.000 0.537 512 A N 0.154 123.006 122.820 0.054 0.000 1.917 512 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 512 A C 2.087 179.727 177.584 0.092 0.000 1.182 512 A CA 2.053 54.125 52.037 0.059 0.000 0.633 512 A CB -1.036 17.995 19.000 0.053 0.000 0.819 512 A HN 0.611 nan 8.150 nan 0.000 0.448 513 H N -0.713 118.351 119.070 -0.010 0.000 2.319 513 H HA -0.213 4.343 4.556 -0.001 0.000 0.297 513 H C 2.336 177.652 175.328 -0.021 0.000 1.097 513 H CA 2.074 58.112 56.048 -0.017 0.000 1.285 513 H CB -0.098 29.654 29.762 -0.017 0.000 1.368 513 H HN 0.433 nan 8.280 nan 0.000 0.495 514 I N 0.728 121.246 120.570 -0.087 0.000 2.361 514 I HA -0.216 3.953 4.170 -0.001 0.000 0.251 514 I C 2.297 178.357 176.117 -0.096 0.000 1.133 514 I CA 1.767 62.980 61.300 -0.146 0.000 1.413 514 I CB -1.195 36.753 38.000 -0.087 0.000 1.073 514 I HN 0.440 nan 8.210 nan 0.000 0.424 515 Q N -0.037 119.742 119.800 -0.035 0.000 2.050 515 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 515 Q C 2.389 178.377 176.000 -0.021 0.000 0.980 515 Q CA 2.161 57.957 55.803 -0.011 0.000 0.840 515 Q CB -0.503 28.246 28.738 0.018 0.000 0.898 515 Q HN 0.787 nan 8.270 nan 0.000 0.424 516 T N 1.466 116.007 114.554 -0.021 0.000 2.597 516 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 516 T C 1.827 176.492 174.700 -0.057 0.000 1.053 516 T CA 1.484 63.568 62.100 -0.027 0.000 1.165 516 T CB -0.357 68.525 68.868 0.022 0.000 0.863 516 T HN 0.162 nan 8.240 nan 0.000 0.427 517 L N 0.170 121.322 121.223 -0.118 0.000 2.083 517 L HA -0.032 4.307 4.340 -0.001 0.000 0.209 517 L C 2.477 179.287 176.870 -0.099 0.000 1.083 517 L CA 0.998 55.759 54.840 -0.131 0.000 0.752 517 L CB -0.528 41.388 42.059 -0.238 0.000 0.899 517 L HN 0.245 nan 8.230 nan 0.000 0.433 518 L N -0.804 120.344 121.223 -0.125 0.000 2.023 518 L HA -0.167 4.173 4.340 -0.001 0.000 0.205 518 L C 2.442 179.211 176.870 -0.168 0.000 1.073 518 L CA 1.144 55.860 54.840 -0.207 0.000 0.745 518 L CB -0.403 41.544 42.059 -0.187 0.000 0.900 518 L HN 0.234 nan 8.230 nan 0.000 0.435 519 L N -0.547 120.671 121.223 -0.009 0.000 2.131 519 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 519 L C 2.714 179.652 176.870 0.113 0.000 1.092 519 L CA 1.563 56.469 54.840 0.109 0.000 0.759 519 L CB -1.264 40.846 42.059 0.086 0.000 0.903 519 L HN 0.438 nan 8.230 nan 0.000 0.435 520 T N -1.006 113.584 114.554 0.060 0.000 2.652 520 T HA -0.302 4.047 4.350 -0.001 0.000 0.267 520 T C 1.671 176.479 174.700 0.181 0.000 1.039 520 T CA 1.611 63.771 62.100 0.100 0.000 1.153 520 T CB -0.918 67.985 68.868 0.058 0.000 0.863 520 T HN 0.337 nan 8.240 nan 0.000 0.428 521 F N 1.501 121.457 119.950 0.010 0.000 2.069 521 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 521 F C 1.956 177.862 175.800 0.176 0.000 1.113 521 F CA 1.272 59.315 58.000 0.072 0.000 1.214 521 F CB -0.431 38.494 39.000 -0.126 0.000 0.978 521 F HN -0.001 nan 8.300 nan 0.000 0.474 522 F N 0.015 119.865 119.950 -0.167 0.000 2.126 522 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 522 F C 2.373 178.001 175.800 -0.287 0.000 1.096 522 F CA 1.366 59.164 58.000 -0.336 0.000 1.255 522 F CB -1.775 37.178 39.000 -0.077 0.000 0.997 522 F HN 0.193 nan 8.300 nan 0.000 0.479 523 Y N 1.234 121.519 120.300 -0.025 0.000 2.097 523 Y HA -0.254 4.296 4.550 -0.001 0.000 0.282 523 Y C 2.553 178.332 175.900 -0.201 0.000 1.152 523 Y CA 1.822 59.862 58.100 -0.100 0.000 1.136 523 Y CB -0.265 38.154 38.460 -0.069 0.000 0.975 523 Y HN -0.183 nan 8.280 nan 0.000 0.498 524 R N -0.699 119.618 120.500 -0.306 0.000 2.061 524 R HA -0.150 4.190 4.340 -0.001 0.000 0.230 524 R C 2.076 177.895 176.300 -0.801 0.000 1.140 524 R CA 2.132 57.870 56.100 -0.604 0.000 0.940 524 R CB -1.392 28.605 30.300 -0.505 0.000 0.839 524 R HN 0.463 nan 8.270 nan 0.000 0.429 525 Y N 0.308 120.374 120.300 -0.389 0.000 2.186 525 Y HA 0.153 4.702 4.550 -0.001 0.000 0.286 525 Y C 2.141 177.746 175.900 -0.493 0.000 1.109 525 Y CA 0.388 58.264 58.100 -0.374 0.000 1.099 525 Y CB -0.431 37.829 38.460 -0.333 0.000 1.030 525 Y HN -0.185 nan 8.280 nan 0.000 0.495 526 M N 1.662 120.950 119.600 -0.519 0.000 2.804 526 M HA -0.052 4.428 4.480 -0.001 0.000 0.208 526 M C 1.726 177.495 176.300 -0.885 0.000 1.109 526 M CA 0.580 55.281 55.300 -1.000 0.000 1.029 526 M CB -0.366 31.791 32.600 -0.738 0.000 1.806 526 M HN 0.265 nan 8.290 nan 0.000 0.491 527 R N 1.316 121.454 120.500 -0.602 0.000 2.133 527 R HA -0.178 4.161 4.340 -0.001 0.000 0.247 527 R C -0.974 175.134 176.300 -0.319 0.000 1.151 527 R CA 1.761 57.603 56.100 -0.429 0.000 0.971 527 R CB -1.006 29.033 30.300 -0.436 0.000 0.866 527 R HN 0.277 nan 8.270 nan 0.000 0.447 528 P HA -0.141 nan 4.420 nan 0.000 0.217 528 P C 1.274 178.517 177.300 -0.095 0.000 1.150 528 P CA 0.993 64.019 63.100 -0.123 0.000 0.832 528 P CB -0.065 31.664 31.700 0.047 0.000 0.787 529 L N -0.798 120.296 121.223 -0.214 0.000 1.997 529 L HA -0.222 4.118 4.340 -0.001 0.000 0.216 529 L C 2.262 179.107 176.870 -0.041 0.000 1.074 529 L CA 1.786 56.551 54.840 -0.123 0.000 0.763 529 L CB -0.973 40.909 42.059 -0.295 0.000 0.890 529 L HN -0.098 nan 8.230 nan 0.000 0.434 530 V N -0.691 119.155 119.914 -0.113 0.000 2.295 530 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 530 V C 2.263 178.336 176.094 -0.035 0.000 1.049 530 V CA 1.940 64.201 62.300 -0.064 0.000 1.024 530 V CB -0.625 31.177 31.823 -0.035 0.000 0.648 530 V HN 0.441 nan 8.190 nan 0.000 0.447 531 E N 0.605 120.787 120.200 -0.030 0.000 2.058 531 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 531 E C 2.139 178.744 176.600 0.008 0.000 0.997 531 E CA 1.456 57.848 56.400 -0.014 0.000 0.801 531 E CB -0.407 29.283 29.700 -0.017 0.000 0.746 531 E HN 0.592 nan 8.360 nan 0.000 0.450 532 A N 0.374 123.233 122.820 0.065 0.000 2.248 532 A HA 0.116 4.435 4.320 -0.001 0.000 0.210 532 A C 1.448 179.052 177.584 0.034 0.000 1.174 532 A CA 0.813 52.926 52.037 0.128 0.000 0.750 532 A CB -0.781 18.411 19.000 0.319 0.000 0.780 532 A HN 0.334 nan 8.150 nan 0.000 0.478 533 G N -1.208 107.575 108.800 -0.029 0.000 2.359 533 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.298 533 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.298 533 G C 0.158 174.913 174.900 -0.240 0.000 1.030 533 G CA 0.820 45.817 45.100 -0.172 0.000 1.149 533 G HN 0.772 nan 8.290 nan 0.000 0.512 534 H N -1.769 117.271 119.070 -0.050 0.000 2.750 534 H HA 0.333 4.889 4.556 -0.001 0.000 0.263 534 H C 1.294 176.732 175.328 0.184 0.000 0.964 534 H CA 0.383 56.512 56.048 0.135 0.000 1.205 534 H CB 0.951 30.759 29.762 0.077 0.000 1.454 534 H HN 0.343 nan 8.280 nan 0.000 0.503 535 V N 2.005 121.939 119.914 0.033 0.000 2.432 535 V HA 0.171 4.291 4.120 -0.001 0.000 0.275 535 V C -0.729 175.329 176.094 -0.059 0.000 1.043 535 V CA -0.217 62.106 62.300 0.039 0.000 0.925 535 V CB 0.192 31.992 31.823 -0.039 0.000 0.985 535 V HN 0.260 nan 8.190 nan 0.000 0.466 536 Y N 4.172 124.459 120.300 -0.021 0.000 2.570 536 Y HA 0.693 5.243 4.550 -0.001 0.000 0.345 536 Y C 0.019 175.906 175.900 -0.021 0.000 1.014 536 Y CA -1.085 56.996 58.100 -0.031 0.000 1.063 536 Y CB 2.168 40.590 38.460 -0.063 0.000 1.272 536 Y HN 0.378 nan 8.280 nan 0.000 0.477 537 I N 1.706 122.357 120.570 0.136 0.000 2.509 537 I HA 0.653 4.823 4.170 -0.001 0.000 0.293 537 I C -0.641 175.522 176.117 0.077 0.000 1.020 537 I CA -0.882 60.468 61.300 0.084 0.000 1.088 537 I CB 1.875 39.913 38.000 0.063 0.000 1.267 537 I HN 0.672 nan 8.210 nan 0.000 0.430 538 A N 7.057 129.910 122.820 0.056 0.000 2.324 538 A HA 0.790 5.110 4.320 -0.001 0.000 0.330 538 A C -0.696 176.949 177.584 0.101 0.000 1.165 538 A CA -0.527 51.550 52.037 0.066 0.000 0.813 538 A CB 0.790 19.823 19.000 0.055 0.000 1.197 538 A HN 0.711 nan 8.150 nan 0.000 0.484 539 L N 3.606 124.909 121.223 0.134 0.000 2.321 539 L HA 0.313 4.653 4.340 -0.001 0.000 0.272 539 L C -2.348 174.759 176.870 0.395 0.000 1.050 539 L CA -1.814 53.160 54.840 0.225 0.000 0.893 539 L CB 1.022 43.207 42.059 0.210 0.000 1.272 539 L HN 0.442 nan 8.230 nan 0.000 0.435 540 P HA 0.181 nan 4.420 nan 0.000 0.272 540 P C -2.489 174.766 177.300 -0.076 0.000 1.230 540 P CA -1.240 61.916 63.100 0.094 0.000 0.788 540 P CB -0.137 31.536 31.700 -0.044 0.000 0.949 541 P HA 0.168 nan 4.420 nan 0.000 0.274 541 P C 0.342 177.283 177.300 -0.597 0.000 1.231 541 P CA 0.089 62.492 63.100 -1.162 0.000 0.790 541 P CB 0.512 31.597 31.700 -1.024 0.000 0.951 542 L N 0.226 121.123 121.223 -0.542 0.000 2.463 542 L HA 0.164 4.504 4.340 -0.001 0.000 0.219 542 L C 0.045 176.473 176.870 -0.737 0.000 1.088 542 L CA 0.678 55.137 54.840 -0.635 0.000 0.849 542 L CB -0.227 41.297 42.059 -0.892 0.000 1.012 542 L HN 0.402 nan 8.230 nan 0.000 0.468 543 Y N -0.735 119.529 120.300 -0.060 0.000 2.504 543 Y HA 0.616 5.166 4.550 -0.001 0.000 0.344 543 Y C 0.090 175.886 175.900 -0.173 0.000 1.023 543 Y CA -1.118 56.928 58.100 -0.090 0.000 1.020 543 Y CB 1.142 39.523 38.460 -0.132 0.000 1.282 543 Y HN -0.277 nan 8.280 nan 0.000 0.454 544 K N 1.786 122.095 120.400 -0.152 0.000 2.345 544 K HA 0.841 5.160 4.320 -0.001 0.000 0.255 544 K C -1.627 174.788 176.600 -0.309 0.000 0.934 544 K CA -0.836 55.218 56.287 -0.389 0.000 0.801 544 K CB 2.073 34.278 32.500 -0.492 0.000 1.137 544 K HN 0.760 nan 8.250 nan 0.000 0.424 545 M N 2.344 121.730 119.600 -0.357 0.000 2.243 545 M HA 0.494 4.973 4.480 -0.001 0.000 0.324 545 M C -0.623 175.624 176.300 -0.087 0.000 1.031 545 M CA -0.381 54.718 55.300 -0.335 0.000 0.949 545 M CB 1.988 34.167 32.600 -0.701 0.000 1.615 545 M HN 0.724 nan 8.290 nan 0.000 0.430 546 S N 2.428 118.200 115.700 0.120 0.000 2.538 546 S HA 1.043 5.513 4.470 -0.001 0.000 0.288 546 S C -0.672 174.076 174.600 0.248 0.000 1.108 546 S CA -0.755 57.602 58.200 0.263 0.000 0.971 546 S CB 1.607 64.860 63.200 0.088 0.000 1.041 546 S HN 0.855 nan 8.310 nan 0.000 0.483 550 G N 1.865 110.669 108.800 0.007 0.000 2.543 550 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.286 550 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.286 550 G C 1.274 176.181 174.900 0.011 0.000 1.153 550 G CA 1.422 46.527 45.100 0.008 0.000 0.968 550 G HN 1.625 nan 8.290 nan 0.000 0.544 551 K N 1.561 121.967 120.400 0.009 0.000 2.147 551 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 551 K C 1.302 177.909 176.600 0.011 0.000 1.049 551 K CA 2.116 58.410 56.287 0.011 0.000 0.936 551 K CB -0.139 32.366 32.500 0.008 0.000 0.722 551 K HN 0.623 nan 8.250 nan 0.000 0.446 552 K N 0.973 121.377 120.400 0.006 0.000 2.354 552 K HA 0.242 4.562 4.320 -0.001 0.000 0.257 552 K C -1.207 175.394 176.600 0.002 0.000 1.062 552 K CA -0.351 55.937 56.287 0.003 0.000 0.971 552 K CB 1.425 33.922 32.500 -0.005 0.000 1.305 552 K HN 0.010 nan 8.250 nan 0.000 0.449 553 E N 2.940 123.147 120.200 0.013 0.000 2.314 553 E HA 0.191 4.540 4.350 -0.001 0.000 0.272 553 E C -1.205 175.415 176.600 0.034 0.000 0.884 553 E CA -0.559 55.853 56.400 0.019 0.000 0.753 553 E CB 1.673 31.391 29.700 0.030 0.000 1.213 553 E HN 0.500 nan 8.360 nan 0.000 0.432 554 E N 2.369 122.589 120.200 0.033 0.000 2.199 554 E HA 0.564 4.914 4.350 -0.001 0.000 0.265 554 E C -0.797 175.934 176.600 0.217 0.000 0.882 554 E CA -0.672 55.766 56.400 0.063 0.000 0.759 554 E CB 1.969 31.611 29.700 -0.097 0.000 1.148 554 E HN 0.406 nan 8.360 nan 0.000 0.412 555 V N 0.185 120.260 119.914 0.269 0.000 2.588 555 V HA 0.816 4.935 4.120 -0.001 0.000 0.304 555 V C -0.540 175.752 176.094 0.330 0.000 1.042 555 V CA -0.787 61.672 62.300 0.265 0.000 0.877 555 V CB 1.865 33.751 31.823 0.104 0.000 0.996 555 V HN 0.726 nan 8.190 nan 0.000 0.425 556 A N 3.258 126.167 122.820 0.148 0.000 2.430 556 A HA 1.006 5.325 4.320 -0.001 0.000 0.300 556 A C -1.478 176.088 177.584 -0.028 0.000 1.124 556 A CA -0.585 51.568 52.037 0.192 0.000 0.766 556 A CB 1.485 20.538 19.000 0.088 0.000 1.328 556 A HN 0.998 nan 8.150 nan 0.000 0.424 557 Y N -0.669 119.641 120.300 0.017 0.000 2.485 557 Y HA 0.712 5.262 4.550 -0.001 0.000 0.345 557 Y C 0.466 176.357 175.900 -0.015 0.000 0.998 557 Y CA -0.546 57.507 58.100 -0.079 0.000 1.059 557 Y CB 2.202 40.540 38.460 -0.204 0.000 1.234 557 Y HN 0.953 nan 8.280 nan 0.000 0.461 558 A N 1.714 124.537 122.820 0.005 0.000 2.454 558 A HA 0.610 4.930 4.320 -0.001 0.000 0.302 558 A C -0.830 176.866 177.584 0.186 0.000 1.079 558 A CA -0.706 51.464 52.037 0.222 0.000 0.731 558 A CB 1.126 20.195 19.000 0.114 0.000 1.299 558 A HN 0.993 nan 8.150 nan 0.000 0.413 559 W N 0.970 122.414 121.300 0.241 0.000 2.870 559 W HA 0.207 4.867 4.660 -0.001 0.000 0.358 559 W C 0.290 176.952 176.519 0.237 0.000 1.043 559 W CA 0.700 58.169 57.345 0.206 0.000 1.692 559 W CB 0.833 30.359 29.460 0.109 0.000 1.100 559 W HN 0.963 nan 8.180 nan 0.000 0.557 560 T N -3.689 111.140 114.554 0.459 0.000 2.840 560 T HA 0.071 4.421 4.350 -0.001 0.000 0.317 560 T C 0.911 175.700 174.700 0.149 0.000 1.401 560 T CA -0.327 61.958 62.100 0.309 0.000 1.028 560 T CB 1.834 70.825 68.868 0.205 0.000 1.317 560 T HN -0.011 nan 8.240 nan 0.000 0.495 561 D N 1.684 122.152 120.400 0.113 0.000 2.268 561 D HA -0.255 4.385 4.640 -0.001 0.000 0.189 561 D C 1.964 178.238 176.300 -0.044 0.000 1.010 561 D CA 2.292 56.297 54.000 0.010 0.000 0.862 561 D CB -1.239 39.585 40.800 0.039 0.000 0.943 561 D HN 0.816 nan 8.370 nan 0.000 0.451 562 G N 0.493 109.295 108.800 0.003 0.000 2.395 562 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.214 562 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.214 562 G C 1.588 176.482 174.900 -0.010 0.000 1.177 562 G CA 0.582 45.679 45.100 -0.004 0.000 0.794 562 G HN 0.343 nan 8.290 nan 0.000 0.532 563 E N 0.193 120.409 120.200 0.025 0.000 2.114 563 E HA -0.227 4.123 4.350 -0.001 0.000 0.199 563 E C 2.973 179.553 176.600 -0.033 0.000 1.008 563 E CA 1.521 57.947 56.400 0.044 0.000 0.810 563 E CB -0.488 29.302 29.700 0.151 0.000 0.739 563 E HN 0.407 nan 8.360 nan 0.000 0.456 564 L N 1.128 122.265 121.223 -0.143 0.000 2.083 564 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 564 L C 2.598 179.363 176.870 -0.173 0.000 1.083 564 L CA 2.901 57.582 54.840 -0.264 0.000 0.752 564 L CB -2.286 39.431 42.059 -0.570 0.000 0.899 564 L HN 0.382 nan 8.230 nan 0.000 0.433 565 E N 0.107 120.233 120.200 -0.124 0.000 2.049 565 E HA -0.250 4.099 4.350 -0.001 0.000 0.198 565 E C 2.275 178.848 176.600 -0.045 0.000 1.007 565 E CA 3.220 59.575 56.400 -0.075 0.000 0.809 565 E CB -1.402 28.270 29.700 -0.048 0.000 0.749 565 E HN 1.044 nan 8.360 nan 0.000 0.450 566 E N 0.399 120.583 120.200 -0.027 0.000 2.058 566 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 566 E C 2.241 178.842 176.600 0.001 0.000 0.997 566 E CA 1.343 57.743 56.400 0.000 0.000 0.801 566 E CB -0.780 28.930 29.700 0.018 0.000 0.746 566 E HN 0.552 nan 8.360 nan 0.000 0.450 567 L N -0.503 120.695 121.223 -0.043 0.000 2.017 567 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 567 L C 3.365 180.183 176.870 -0.086 0.000 1.073 567 L CA 2.170 56.947 54.840 -0.105 0.000 0.745 567 L CB -0.510 41.406 42.059 -0.238 0.000 0.894 567 L HN 0.547 nan 8.230 nan 0.000 0.432 568 R N 0.429 120.877 120.500 -0.086 0.000 2.096 568 R HA -0.194 4.146 4.340 -0.001 0.000 0.235 568 R C 2.354 178.680 176.300 0.043 0.000 1.127 568 R CA 2.135 58.216 56.100 -0.032 0.000 0.968 568 R CB -1.699 28.566 30.300 -0.058 0.000 0.861 568 R HN 0.501 nan 8.270 nan 0.000 0.440 569 K N -0.436 119.984 120.400 0.034 0.000 2.026 569 K HA -0.098 4.222 4.320 -0.001 0.000 0.208 569 K C 2.734 179.389 176.600 0.092 0.000 1.048 569 K CA 2.321 58.638 56.287 0.050 0.000 0.929 569 K CB -1.472 31.047 32.500 0.032 0.000 0.713 569 K HN 0.835 nan 8.250 nan 0.000 0.439 570 Q N -0.264 119.615 119.800 0.132 0.000 2.002 570 Q HA -0.034 4.305 4.340 -0.001 0.000 0.204 570 Q C 2.140 178.299 176.000 0.266 0.000 0.988 570 Q CA 1.850 57.772 55.803 0.199 0.000 0.843 570 Q CB -0.902 27.994 28.738 0.263 0.000 0.908 570 Q HN 0.704 nan 8.270 nan 0.000 0.420 571 F N 1.028 120.981 119.950 0.006 0.000 2.546 571 F HA 0.302 4.828 4.527 -0.001 0.000 0.298 571 F C 1.937 177.735 175.800 -0.004 0.000 1.120 571 F CA -0.037 57.964 58.000 0.001 0.000 1.456 571 F CB -1.108 37.890 39.000 -0.005 0.000 1.088 571 F HN 0.528 nan 8.300 nan 0.000 0.572 572 G N 0.276 109.171 108.800 0.159 0.000 2.464 572 G HA2 -0.203 3.757 3.960 -0.001 0.000 1.024 572 G HA3 -0.203 3.757 3.960 -0.001 0.000 1.024 572 G C 0.573 175.515 174.900 0.071 0.000 1.383 572 G CA 0.092 45.244 45.100 0.087 0.000 0.866 572 G HN 0.642 nan 8.290 nan 0.000 0.502 573 K N -0.640 119.784 120.400 0.040 0.000 2.561 573 K HA 0.541 4.860 4.320 -0.001 0.000 0.280 573 K C 1.956 178.573 176.600 0.027 0.000 0.975 573 K CA 1.410 57.714 56.287 0.029 0.000 1.024 573 K CB -0.285 32.224 32.500 0.016 0.000 0.883 573 K HN 2.698 nan 8.250 nan 0.000 0.496 574 G N -0.742 108.073 108.800 0.026 0.000 2.284 574 G HA2 0.175 4.135 3.960 -0.001 0.000 0.216 574 G HA3 0.175 4.135 3.960 -0.001 0.000 0.216 574 G C 0.600 175.522 174.900 0.036 0.000 1.009 574 G CA 0.369 45.482 45.100 0.022 0.000 0.625 574 G HN 2.079 nan 8.290 nan 0.000 0.501 575 A N 0.882 123.743 122.820 0.069 0.000 2.366 575 A HA 0.844 5.163 4.320 -0.001 0.000 0.272 575 A C 0.697 178.322 177.584 0.068 0.000 1.135 575 A CA 1.464 53.570 52.037 0.116 0.000 0.804 575 A CB 0.251 19.414 19.000 0.271 0.000 1.064 575 A HN 1.880 nan 8.150 nan 0.000 0.499 576 T N 1.189 115.772 114.554 0.048 0.000 2.889 576 T HA 0.531 4.880 4.350 -0.001 0.000 0.291 576 T C -0.216 174.467 174.700 -0.029 0.000 0.995 576 T CA -0.323 61.779 62.100 0.002 0.000 1.092 576 T CB 0.237 69.099 68.868 -0.010 0.000 0.954 576 T HN 1.208 nan 8.240 nan 0.000 0.506 577 L N 2.055 123.247 121.223 -0.052 0.000 2.325 577 L HA 0.708 5.048 4.340 -0.001 0.000 0.278 577 L C -0.181 176.631 176.870 -0.097 0.000 1.023 577 L CA -0.657 54.134 54.840 -0.080 0.000 0.811 577 L CB 2.087 44.106 42.059 -0.066 0.000 1.249 577 L HN 0.812 nan 8.230 nan 0.000 0.431 578 Q N 3.900 123.608 119.800 -0.154 0.000 2.337 578 Q HA 0.469 4.808 4.340 -0.001 0.000 0.266 578 Q C -1.032 174.835 176.000 -0.222 0.000 1.023 578 Q CA -0.714 54.949 55.803 -0.234 0.000 0.829 578 Q CB 1.452 29.948 28.738 -0.402 0.000 1.306 578 Q HN 0.750 nan 8.270 nan 0.000 0.449 579 R N 3.906 124.298 120.500 -0.180 0.000 2.423 579 R HA 0.216 4.556 4.340 -0.001 0.000 0.293 579 R C -1.193 175.007 176.300 -0.166 0.000 1.196 579 R CA -0.468 55.553 56.100 -0.131 0.000 1.262 579 R CB 0.310 30.588 30.300 -0.036 0.000 1.116 579 R HN 0.654 nan 8.270 nan 0.000 0.566 580 Y N 2.276 122.459 120.300 -0.195 0.000 2.865 580 Y HA -0.194 4.355 4.550 -0.001 0.000 0.338 580 Y C 1.357 177.177 175.900 -0.133 0.000 1.269 580 Y CA 0.978 58.986 58.100 -0.153 0.000 1.585 580 Y CB 0.587 38.944 38.460 -0.171 0.000 1.224 580 Y HN 0.396 nan 8.280 nan 0.000 0.554 581 K N 1.821 122.257 120.400 0.060 0.000 2.379 581 K HA 0.273 4.593 4.320 -0.001 0.000 0.194 581 K C 0.694 177.314 176.600 0.034 0.000 1.031 581 K CA 0.492 56.792 56.287 0.020 0.000 1.037 581 K CB 0.495 32.996 32.500 0.001 0.000 0.824 581 K HN 0.872 nan 8.250 nan 0.000 0.516 582 G N -0.899 107.943 108.800 0.070 0.000 2.451 582 G HA2 0.120 4.080 3.960 -0.001 0.000 0.292 582 G HA3 0.120 4.080 3.960 -0.001 0.000 0.292 582 G C -0.148 174.778 174.900 0.043 0.000 1.427 582 G CA -0.864 44.261 45.100 0.041 0.000 0.792 582 G HN -0.046 nan 8.290 nan 0.000 0.498 583 L N 0.639 121.869 121.223 0.010 0.000 2.191 583 L HA 0.044 4.384 4.340 -0.001 0.000 0.212 583 L C 2.907 179.793 176.870 0.027 0.000 1.103 583 L CA 1.537 56.374 54.840 -0.005 0.000 0.769 583 L CB -0.283 41.777 42.059 0.002 0.000 0.908 583 L HN 0.739 nan 8.230 nan 0.000 0.438 584 G N -0.361 108.462 108.800 0.039 0.000 2.470 584 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.220 584 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.220 584 G C 1.323 176.265 174.900 0.069 0.000 1.121 584 G CA 0.264 45.390 45.100 0.044 0.000 0.766 584 G HN 0.451 nan 8.290 nan 0.000 0.553 585 E N -0.235 120.031 120.200 0.110 0.000 2.482 585 E HA 0.085 4.435 4.350 -0.001 0.000 0.196 585 E C 0.937 177.667 176.600 0.217 0.000 1.047 585 E CA 0.162 56.653 56.400 0.151 0.000 0.869 585 E CB -0.098 29.715 29.700 0.188 0.000 0.836 585 E HN 0.641 nan 8.360 nan 0.000 0.520 586 M N -0.613 119.100 119.600 0.188 0.000 2.591 586 M HA 0.437 4.917 4.480 -0.001 0.000 0.306 586 M C -0.300 176.065 176.300 0.108 0.000 1.190 586 M CA -1.042 54.373 55.300 0.192 0.000 0.889 586 M CB 1.603 34.290 32.600 0.145 0.000 1.728 586 M HN -0.342 nan 8.290 nan 0.000 0.458 587 N N 0.631 119.400 118.700 0.115 0.000 2.332 587 N HA 0.391 5.130 4.740 -0.001 0.000 0.282 587 N C 0.847 176.400 175.510 0.072 0.000 1.288 587 N CA 0.299 53.398 53.050 0.082 0.000 0.949 587 N CB 0.555 39.092 38.487 0.084 0.000 1.108 587 N HN 0.864 nan 8.380 nan 0.000 0.542 588 A N 0.161 123.015 122.820 0.057 0.000 1.903 588 A HA -0.116 4.203 4.320 -0.001 0.000 0.213 588 A C 1.599 179.239 177.584 0.093 0.000 1.185 588 A CA 1.403 53.471 52.037 0.050 0.000 0.628 588 A CB -0.504 18.502 19.000 0.011 0.000 0.830 588 A HN 0.793 nan 8.150 nan 0.000 0.446 589 D N 0.243 120.696 120.400 0.089 0.000 2.104 589 D HA -0.270 4.370 4.640 -0.001 0.000 0.194 589 D C 1.773 178.179 176.300 0.177 0.000 0.994 589 D CA 1.842 55.923 54.000 0.135 0.000 0.830 589 D CB -0.900 39.961 40.800 0.101 0.000 0.959 589 D HN 0.606 nan 8.370 nan 0.000 0.452 590 Q N 0.059 119.944 119.800 0.142 0.000 2.050 590 Q HA -0.040 4.299 4.340 -0.001 0.000 0.202 590 Q C 2.693 178.732 176.000 0.064 0.000 0.980 590 Q CA 0.712 56.592 55.803 0.128 0.000 0.840 590 Q CB -0.147 28.715 28.738 0.207 0.000 0.898 590 Q HN 0.334 nan 8.270 nan 0.000 0.424 591 L N 0.199 121.471 121.223 0.081 0.000 2.042 591 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 591 L C 2.279 179.206 176.870 0.096 0.000 1.076 591 L CA 1.334 56.209 54.840 0.059 0.000 0.749 591 L CB -0.423 41.671 42.059 0.059 0.000 0.893 591 L HN 0.571 nan 8.230 nan 0.000 0.432 592 W N 1.207 122.479 121.300 -0.046 0.000 2.332 592 W HA -0.277 4.382 4.660 -0.001 0.000 0.321 592 W C 2.152 178.652 176.519 -0.032 0.000 1.219 592 W CA 1.931 59.249 57.345 -0.046 0.000 1.277 592 W CB -0.245 29.190 29.460 -0.042 0.000 1.161 592 W HN 0.199 nan 8.180 nan 0.000 0.476 593 E N -0.591 119.567 120.200 -0.070 0.000 2.070 593 E HA -0.288 4.061 4.350 -0.001 0.000 0.197 593 E C 2.193 178.638 176.600 -0.259 0.000 1.004 593 E CA 2.974 59.240 56.400 -0.223 0.000 0.805 593 E CB -0.393 29.236 29.700 -0.118 0.000 0.744 593 E HN 0.383 nan 8.360 nan 0.000 0.451 594 T N -3.124 111.319 114.554 -0.185 0.000 3.010 594 T HA -0.025 4.325 4.350 -0.001 0.000 0.252 594 T C 1.920 176.668 174.700 0.081 0.000 1.047 594 T CA 1.285 63.374 62.100 -0.019 0.000 1.140 594 T CB 0.206 69.042 68.868 -0.053 0.000 0.885 594 T HN 0.205 nan 8.240 nan 0.000 0.464 595 T N -1.867 112.690 114.554 0.005 0.000 3.087 595 T HA 0.442 4.791 4.350 -0.001 0.000 0.283 595 T C 1.358 176.091 174.700 0.054 0.000 0.956 595 T CA -0.446 61.693 62.100 0.066 0.000 0.894 595 T CB 0.010 68.952 68.868 0.123 0.000 1.160 595 T HN 0.306 nan 8.240 nan 0.000 0.532 596 M N 0.383 119.932 119.600 -0.085 0.000 2.627 596 M HA 0.380 4.859 4.480 -0.001 0.000 0.236 596 M C 0.440 176.497 176.300 -0.406 0.000 1.483 596 M CA -0.219 55.036 55.300 -0.074 0.000 1.139 596 M CB 0.047 32.657 32.600 0.016 0.000 1.399 596 M HN 0.070 nan 8.290 nan 0.000 0.549 597 N N 3.268 121.318 118.700 -1.083 0.000 2.427 597 N HA 0.057 4.796 4.740 -0.001 0.000 0.269 597 N C -2.121 173.063 175.510 -0.543 0.000 1.235 597 N CA -1.366 50.770 53.050 -1.523 0.000 0.934 597 N CB 0.959 38.250 38.487 -1.994 0.000 1.121 597 N HN -0.118 nan 8.380 nan 0.000 0.480 598 P HA -0.196 nan 4.420 nan 0.000 0.218 598 P C 0.899 178.139 177.300 -0.101 0.000 1.152 598 P CA 2.310 65.371 63.100 -0.066 0.000 0.857 598 P CB 0.139 31.876 31.700 0.061 0.000 0.787 599 E N -1.023 119.109 120.200 -0.112 0.000 2.285 599 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 599 E C 1.646 178.173 176.600 -0.122 0.000 0.997 599 E CA 1.677 58.024 56.400 -0.089 0.000 0.845 599 E CB -1.595 28.079 29.700 -0.044 0.000 0.782 599 E HN 0.481 nan 8.360 nan 0.000 0.491 600 T N -2.007 112.435 114.554 -0.186 0.000 2.969 600 T HA 0.127 4.476 4.350 -0.001 0.000 0.250 600 T C 1.284 175.860 174.700 -0.207 0.000 1.021 600 T CA 0.038 62.026 62.100 -0.186 0.000 1.003 600 T CB -0.294 68.455 68.868 -0.198 0.000 1.040 600 T HN 0.514 nan 8.240 nan 0.000 0.492 601 R N 1.654 122.031 120.500 -0.206 0.000 2.694 601 R HA 0.413 4.753 4.340 -0.001 0.000 0.268 601 R C -0.371 175.820 176.300 -0.181 0.000 1.061 601 R CA -0.155 55.845 56.100 -0.166 0.000 1.133 601 R CB -0.025 30.205 30.300 -0.116 0.000 1.020 601 R HN 0.109 nan 8.270 nan 0.000 0.475 602 T N 3.210 117.639 114.554 -0.208 0.000 2.791 602 T HA 0.449 4.798 4.350 -0.001 0.000 0.288 602 T C -0.449 174.192 174.700 -0.099 0.000 0.999 602 T CA -0.827 61.143 62.100 -0.216 0.000 0.952 602 T CB 0.525 69.145 68.868 -0.414 0.000 0.938 602 T HN 0.504 nan 8.240 nan 0.000 0.444 603 L N 4.890 126.092 121.223 -0.036 0.000 2.330 603 L HA 0.672 5.012 4.340 -0.001 0.000 0.271 603 L C -0.112 176.798 176.870 0.068 0.000 1.013 603 L CA -1.353 53.515 54.840 0.047 0.000 0.816 603 L CB 2.007 44.130 42.059 0.106 0.000 1.287 603 L HN 0.575 nan 8.230 nan 0.000 0.435 604 I N 1.516 122.138 120.570 0.085 0.000 2.525 604 I HA 0.429 4.599 4.170 -0.001 0.000 0.301 604 I C -0.168 175.951 176.117 0.004 0.000 0.992 604 I CA -0.542 60.781 61.300 0.037 0.000 1.162 604 I CB 1.837 39.850 38.000 0.022 0.000 1.332 604 I HN 0.516 nan 8.210 nan 0.000 0.458 605 R N 4.831 125.257 120.500 -0.124 0.000 2.476 605 R HA 0.544 4.883 4.340 -0.001 0.000 0.305 605 R C -1.655 174.489 176.300 -0.260 0.000 0.965 605 R CA -0.586 55.279 56.100 -0.392 0.000 0.867 605 R CB 1.673 31.717 30.300 -0.426 0.000 1.176 605 R HN 0.411 nan 8.270 nan 0.000 0.447 606 V N 4.566 124.326 119.914 -0.256 0.000 2.432 606 V HA 0.241 4.360 4.120 -0.001 0.000 0.271 606 V C 0.623 176.634 176.094 -0.138 0.000 1.046 606 V CA -0.247 61.973 62.300 -0.133 0.000 0.945 606 V CB 1.067 32.850 31.823 -0.067 0.000 0.992 606 V HN 0.943 nan 8.190 nan 0.000 0.471 607 T N 2.790 117.287 114.554 -0.094 0.000 2.938 607 T HA 0.828 5.178 4.350 -0.001 0.000 0.285 607 T C -0.602 174.076 174.700 -0.036 0.000 1.028 607 T CA -0.782 61.275 62.100 -0.072 0.000 1.005 607 T CB 2.092 70.920 68.868 -0.067 0.000 1.157 607 T HN 0.538 nan 8.240 nan 0.000 0.550 608 I N -1.040 119.520 120.570 -0.018 0.000 2.498 608 I HA 0.714 4.884 4.170 -0.001 0.000 0.290 608 I C 0.064 176.180 176.117 -0.001 0.000 1.032 608 I CA -0.883 60.417 61.300 0.001 0.000 1.073 608 I CB 1.337 39.362 38.000 0.042 0.000 1.251 608 I HN 0.942 nan 8.210 nan 0.000 0.426 609 E N 5.551 125.749 120.200 -0.003 0.000 2.511 609 E HA 0.436 4.786 4.350 -0.001 0.000 0.214 609 E C -0.077 176.525 176.600 0.003 0.000 1.062 609 E CA 0.169 56.568 56.400 -0.003 0.000 1.213 609 E CB -0.334 29.363 29.700 -0.006 0.000 1.214 609 E HN 0.847 nan 8.360 nan 0.000 0.441 610 D N -1.846 118.560 120.400 0.010 0.000 3.227 610 D HA 0.113 4.753 4.640 -0.001 0.000 0.351 610 D C -0.414 175.904 176.300 0.030 0.000 1.479 610 D CA -0.206 53.802 54.000 0.015 0.000 0.799 610 D CB 0.187 40.994 40.800 0.011 0.000 1.400 610 D HN 0.155 nan 8.370 nan 0.000 0.491 611 L N 0.621 121.866 121.223 0.037 0.000 2.678 611 L HA 0.435 4.774 4.340 -0.001 0.000 0.187 611 L C 2.392 179.305 176.870 0.072 0.000 1.073 611 L CA 1.215 56.097 54.840 0.071 0.000 0.883 611 L CB -0.519 41.571 42.059 0.051 0.000 1.501 611 L HN 0.539 nan 8.230 nan 0.000 0.488 612 A N 0.016 122.861 122.820 0.042 0.000 1.902 612 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 612 A C 2.173 179.767 177.584 0.017 0.000 1.181 612 A CA 1.444 53.501 52.037 0.033 0.000 0.623 612 A CB -0.447 18.566 19.000 0.022 0.000 0.818 612 A HN 0.296 nan 8.150 nan 0.000 0.443 613 R N -0.074 120.432 120.500 0.010 0.000 2.096 613 R HA -0.175 4.165 4.340 -0.001 0.000 0.240 613 R C 2.413 178.694 176.300 -0.032 0.000 1.139 613 R CA 1.639 57.739 56.100 0.000 0.000 0.952 613 R CB -1.532 28.771 30.300 0.004 0.000 0.854 613 R HN 0.555 nan 8.270 nan 0.000 0.436 614 A N 1.134 123.922 122.820 -0.054 0.000 1.851 614 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 614 A C 2.216 179.652 177.584 -0.246 0.000 1.195 614 A CA 1.861 53.795 52.037 -0.172 0.000 0.622 614 A CB -0.563 18.337 19.000 -0.168 0.000 0.831 614 A HN 0.365 nan 8.150 nan 0.000 0.444 615 E N -0.169 119.985 120.200 -0.077 0.000 2.118 615 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 615 E C 2.172 178.744 176.600 -0.046 0.000 0.992 615 E CA 1.612 58.017 56.400 0.007 0.000 0.804 615 E CB -0.199 29.588 29.700 0.145 0.000 0.741 615 E HN 0.566 nan 8.360 nan 0.000 0.458 616 R N -0.418 120.059 120.500 -0.039 0.000 2.066 616 R HA -0.095 4.245 4.340 -0.001 0.000 0.232 616 R C 2.600 178.853 176.300 -0.078 0.000 1.131 616 R CA 1.606 57.685 56.100 -0.034 0.000 0.955 616 R CB -0.263 30.035 30.300 -0.003 0.000 0.851 616 R HN 0.117 nan 8.270 nan 0.000 0.432 617 R N 0.471 120.907 120.500 -0.107 0.000 2.070 617 R HA -0.118 4.221 4.340 -0.001 0.000 0.233 617 R C 2.083 178.236 176.300 -0.246 0.000 1.137 617 R CA 1.599 57.597 56.100 -0.171 0.000 0.945 617 R CB -0.515 29.699 30.300 -0.144 0.000 0.845 617 R HN 0.011 nan 8.270 nan 0.000 0.430 618 V N 1.825 121.582 119.914 -0.261 0.000 2.332 618 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 618 V C 1.843 177.840 176.094 -0.161 0.000 1.055 618 V CA 2.161 64.306 62.300 -0.259 0.000 1.038 618 V CB -0.649 30.936 31.823 -0.397 0.000 0.651 618 V HN 0.461 nan 8.190 nan 0.000 0.450 619 N N 0.086 118.716 118.700 -0.115 0.000 2.106 619 N HA -0.097 4.642 4.740 -0.001 0.000 0.188 619 N C 1.767 177.227 175.510 -0.084 0.000 1.029 619 N CA 1.741 54.751 53.050 -0.067 0.000 0.848 619 N CB -0.769 37.700 38.487 -0.029 0.000 1.007 619 N HN 0.461 nan 8.380 nan 0.000 0.423 620 V N 1.927 121.774 119.914 -0.112 0.000 2.255 620 V HA -0.221 3.899 4.120 -0.001 0.000 0.247 620 V C 2.357 178.344 176.094 -0.179 0.000 1.051 620 V CA 1.838 64.066 62.300 -0.120 0.000 1.018 620 V CB -0.862 30.886 31.823 -0.125 0.000 0.641 620 V HN 0.087 nan 8.190 nan 0.000 0.445 621 L N -0.811 120.235 121.223 -0.294 0.000 1.948 621 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 621 L C 2.418 179.198 176.870 -0.151 0.000 1.074 621 L CA 1.455 56.111 54.840 -0.306 0.000 0.753 621 L CB -0.647 41.163 42.059 -0.415 0.000 0.888 621 L HN 0.424 nan 8.230 nan 0.000 0.432 622 M N 0.571 120.099 119.600 -0.120 0.000 2.696 622 M HA 0.155 4.635 4.480 -0.001 0.000 0.220 622 M C 0.732 177.017 176.300 -0.025 0.000 1.133 622 M CA 0.062 55.331 55.300 -0.052 0.000 1.016 622 M CB -1.707 30.867 32.600 -0.043 0.000 1.740 622 M HN 0.145 nan 8.290 nan 0.000 0.502 623 G N -0.334 108.446 108.800 -0.035 0.000 2.491 623 G HA2 0.307 4.267 3.960 -0.001 0.000 0.327 623 G HA3 0.307 4.267 3.960 -0.001 0.000 0.327 623 G C -0.119 174.780 174.900 -0.001 0.000 1.189 623 G CA -0.470 44.621 45.100 -0.014 0.000 0.956 623 G HN 0.135 nan 8.290 nan 0.000 0.491 624 D N -0.011 120.393 120.400 0.008 0.000 2.323 624 D HA 0.184 4.824 4.640 -0.001 0.000 0.239 624 D C 2.009 178.316 176.300 0.011 0.000 1.129 624 D CA 0.641 54.649 54.000 0.012 0.000 0.865 624 D CB 0.578 41.388 40.800 0.017 0.000 0.913 624 D HN 0.525 nan 8.370 nan 0.000 0.517 625 K N 0.079 120.484 120.400 0.008 0.000 2.161 625 K HA 0.486 4.806 4.320 -0.001 0.000 0.205 625 K C 1.990 178.599 176.600 0.015 0.000 1.035 625 K CA 1.772 58.066 56.287 0.012 0.000 0.970 625 K CB -0.914 31.593 32.500 0.011 0.000 0.866 625 K HN 0.155 nan 8.250 nan 0.000 0.461 626 V N -1.788 118.136 119.914 0.016 0.000 0.560 626 V HA -0.422 3.697 4.120 -0.001 0.000 0.092 626 V C 2.161 178.275 176.094 0.033 0.000 2.006 626 V CA 3.576 65.890 62.300 0.023 0.000 3.471 626 V CB -2.236 29.599 31.823 0.021 0.000 0.763 626 V HN 1.100 nan 8.190 nan 0.000 0.793 627 E N 1.257 121.474 120.200 0.029 0.000 2.136 627 E HA -0.192 4.158 4.350 -0.001 0.000 0.202 627 E C 0.498 177.125 176.600 0.046 0.000 1.019 627 E CA 2.800 59.219 56.400 0.032 0.000 0.819 627 E CB -2.278 27.436 29.700 0.025 0.000 0.739 627 E HN 0.888 nan 8.360 nan 0.000 0.458 628 P HA -0.059 nan 4.420 nan 0.000 0.215 628 P C 1.630 178.998 177.300 0.114 0.000 1.157 628 P CA 1.385 64.528 63.100 0.073 0.000 0.859 628 P CB -0.129 31.602 31.700 0.051 0.000 0.786 629 R N 0.258 120.807 120.500 0.081 0.000 2.094 629 R HA -0.196 4.144 4.340 -0.001 0.000 0.239 629 R C 2.480 178.881 176.300 0.168 0.000 1.137 629 R CA 1.755 57.916 56.100 0.102 0.000 0.943 629 R CB -0.489 29.834 30.300 0.038 0.000 0.850 629 R HN -0.057 nan 8.270 nan 0.000 0.433 630 R N 0.404 120.971 120.500 0.112 0.000 2.094 630 R HA -0.227 4.113 4.340 -0.001 0.000 0.239 630 R C 2.546 178.909 176.300 0.104 0.000 1.137 630 R CA 2.843 59.003 56.100 0.100 0.000 0.943 630 R CB -0.391 29.943 30.300 0.057 0.000 0.850 630 R HN 0.272 nan 8.270 nan 0.000 0.433 631 K N 0.209 120.667 120.400 0.097 0.000 2.032 631 K HA -0.226 4.094 4.320 -0.001 0.000 0.209 631 K C 1.640 178.302 176.600 0.105 0.000 1.048 631 K CA 1.744 58.073 56.287 0.070 0.000 0.927 631 K CB -1.736 30.799 32.500 0.057 0.000 0.712 631 K HN 0.611 nan 8.250 nan 0.000 0.441 632 W N 0.761 122.064 121.300 0.005 0.000 2.304 632 W HA -0.217 4.442 4.660 -0.001 0.000 0.315 632 W C 1.881 178.417 176.519 0.027 0.000 1.233 632 W CA 2.386 59.738 57.345 0.012 0.000 1.261 632 W CB -0.151 29.317 29.460 0.013 0.000 1.150 632 W HN 0.292 nan 8.180 nan 0.000 0.494 633 I N -0.165 120.610 120.570 0.342 0.000 2.252 633 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 633 I C 2.333 178.488 176.117 0.063 0.000 1.102 633 I CA 1.659 63.119 61.300 0.266 0.000 1.385 633 I CB -1.084 37.097 38.000 0.302 0.000 1.064 633 I HN -0.139 nan 8.210 nan 0.000 0.414 634 E N 0.482 120.666 120.200 -0.026 0.000 2.038 634 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 634 E C 1.776 178.284 176.600 -0.153 0.000 1.000 634 E CA 1.644 57.960 56.400 -0.141 0.000 0.803 634 E CB -0.637 28.998 29.700 -0.108 0.000 0.750 634 E HN 0.585 nan 8.360 nan 0.000 0.448 635 D N -0.160 120.147 120.400 -0.154 0.000 2.178 635 D HA -0.049 4.591 4.640 -0.001 0.000 0.202 635 D C 1.615 177.759 176.300 -0.260 0.000 0.974 635 D CA 0.948 54.832 54.000 -0.193 0.000 0.841 635 D CB -0.217 40.463 40.800 -0.200 0.000 0.953 635 D HN 0.172 nan 8.370 nan 0.000 0.478 636 N N -0.310 118.166 118.700 -0.373 0.000 2.591 636 N HA 0.010 4.750 4.740 -0.001 0.000 0.200 636 N C 0.242 175.622 175.510 -0.217 0.000 1.040 636 N CA 0.101 52.860 53.050 -0.485 0.000 0.911 636 N CB 0.518 38.269 38.487 -1.226 0.000 1.259 636 N HN -0.080 nan 8.380 nan 0.000 0.438 637 V N 3.070 122.961 119.914 -0.039 0.000 2.420 637 V HA 0.135 4.254 4.120 -0.001 0.000 0.274 637 V C 0.799 177.110 176.094 0.361 0.000 1.003 637 V CA -0.080 62.352 62.300 0.220 0.000 1.092 637 V CB -0.919 31.203 31.823 0.497 0.000 1.002 637 V HN 0.282 nan 8.190 nan 0.000 0.473 638 K N 5.320 125.840 120.400 0.200 0.000 2.292 638 K HA 0.401 4.721 4.320 -0.001 0.000 0.290 638 K C 0.053 176.842 176.600 0.315 0.000 1.083 638 K CA -0.286 56.132 56.287 0.218 0.000 0.918 638 K CB -0.404 32.143 32.500 0.078 0.000 1.089 638 K HN 0.689 nan 8.250 nan 0.000 0.473 639 F N 2.433 122.373 119.950 -0.017 0.000 2.676 639 F HA 0.194 4.721 4.527 -0.000 0.000 0.300 639 F C 1.878 177.673 175.800 -0.008 0.000 1.160 639 F CA 0.307 58.302 58.000 -0.008 0.000 1.401 639 F CB -0.979 38.017 39.000 -0.007 0.000 1.037 639 F HN 0.978 nan 8.300 nan 0.000 0.522 640 T N 0.000 114.647 114.554 0.155 0.000 3.816 640 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 640 T CA 0.000 62.150 62.100 0.083 0.000 1.349 640 T CB 0.000 68.898 68.868 0.050 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658