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 2pm7_1_A DATA FIRST_RESID 373 DATA SEQUENCE APTWYGEPSP AAHWAFGGKL VQITPDGKGV SITNPKISGL ESNTTLSEAL DATA SEQUENCE KTKDFKPLIN QRLVKVIDDV NEEDWNXLEK LSXDGTEEFL KEALAFDXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXETNFQPEG DFSLSGNIEQ TISKNLVSGN DATA SEQUENCE IKSAVKNSLE NDLXXEAXVI ALDSNNERLK ESVKNAYFAK YGSKSSLSRI DATA SEQUENCE LYSISKREVD DLVENLDVSQ WKFISKAIQN LYPNDIAQRN EXXIKLGDRX DATA SEQUENCE KENGHRQDSL TLYLAAGSLD KVASIWLSEF PDLEDKLKKD NKTIYEAHSE DATA SEQUENCE CXTEFIERFT VFSNFINGXX XINNEQLIAK FLEFINLTTS TGNFELATEF DATA SEQUENCE LNSLPSDNEE VKTEKARVLI ASG 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 373 A HA 0.000 nan 4.320 nan 0.000 0.244 373 A C 0.000 177.529 177.584 -0.091 0.000 1.274 373 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 373 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 374 P HA 0.775 nan 4.420 nan 0.000 0.292 374 P C -0.595 176.557 177.300 -0.247 0.000 1.283 374 P CA -0.253 62.729 63.100 -0.197 0.000 0.835 374 P CB 1.520 33.068 31.700 -0.254 0.000 1.017 375 T N -2.752 111.656 114.554 -0.244 0.000 2.900 375 T HA 0.294 4.645 4.350 0.001 0.000 0.295 375 T C 0.169 174.699 174.700 -0.283 0.000 1.044 375 T CA -0.806 61.158 62.100 -0.227 0.000 0.995 375 T CB 0.791 69.624 68.868 -0.058 0.000 1.072 375 T HN 0.383 nan 8.240 nan 0.000 0.473 376 W N 1.008 122.151 121.300 -0.262 0.000 2.355 376 W HA 0.126 4.787 4.660 0.001 0.000 0.309 376 W C 0.165 176.242 176.519 -0.737 0.000 1.206 376 W CA 0.547 57.510 57.345 -0.635 0.000 1.284 376 W CB -0.217 28.640 29.460 -1.005 0.000 1.145 376 W HN 0.677 nan 8.180 nan 0.000 0.502 377 Y N -2.591 117.847 120.300 0.230 0.000 2.677 377 Y HA 0.577 5.128 4.550 0.001 0.000 0.334 377 Y C 1.017 176.965 175.900 0.080 0.000 1.154 377 Y CA -1.630 56.550 58.100 0.134 0.000 1.070 377 Y CB 0.850 39.380 38.460 0.118 0.000 1.294 377 Y HN -0.077 nan 8.280 nan 0.000 0.475 378 G N 0.294 109.244 108.800 0.250 0.000 2.160 378 G HA2 -0.277 3.683 3.960 0.001 0.000 0.251 378 G HA3 -0.277 3.683 3.960 0.001 0.000 0.251 378 G C -0.237 174.716 174.900 0.089 0.000 1.008 378 G CA 0.310 45.492 45.100 0.137 0.000 0.724 378 G HN 0.569 nan 8.290 nan 0.000 0.514 379 E N 0.806 121.054 120.200 0.080 0.000 2.373 379 E HA 0.568 4.918 4.350 0.001 0.000 0.263 379 E C -1.613 175.008 176.600 0.036 0.000 1.073 379 E CA -1.446 54.980 56.400 0.043 0.000 0.894 379 E CB 0.410 30.124 29.700 0.023 0.000 1.008 379 E HN 0.248 nan 8.360 nan 0.000 0.420 380 P HA 0.310 nan 4.420 nan 0.000 0.275 380 P C -1.515 175.793 177.300 0.013 0.000 1.228 380 P CA -0.327 62.782 63.100 0.016 0.000 0.786 380 P CB 1.183 32.888 31.700 0.009 0.000 0.927 381 S N 1.856 117.564 115.700 0.013 0.000 2.606 381 S HA 0.340 4.811 4.470 0.001 0.000 0.290 381 S C -2.406 172.199 174.600 0.009 0.000 1.103 381 S CA -0.876 57.329 58.200 0.009 0.000 0.870 381 S CB 0.565 63.775 63.200 0.017 0.000 1.077 381 S HN 0.103 nan 8.310 nan 0.000 0.448 382 P HA 0.154 nan 4.420 nan 0.000 0.220 382 P C 0.779 178.085 177.300 0.011 0.000 1.148 382 P CA 1.454 64.550 63.100 -0.007 0.000 0.803 382 P CB -0.121 31.564 31.700 -0.025 0.000 0.782 383 A N -1.506 121.330 122.820 0.027 0.000 2.640 383 A HA -0.084 4.237 4.320 0.001 0.000 0.300 383 A C 0.799 178.473 177.584 0.150 0.000 1.499 383 A CA 0.318 52.405 52.037 0.083 0.000 0.759 383 A CB -2.107 16.956 19.000 0.106 0.000 1.048 383 A HN 0.446 nan 8.150 nan 0.000 0.450 384 A N 0.045 122.885 122.820 0.033 0.000 2.466 384 A HA 0.549 4.870 4.320 0.001 0.000 0.238 384 A C 0.216 177.811 177.584 0.018 0.000 1.074 384 A CA 0.821 52.852 52.037 -0.010 0.000 0.774 384 A CB 0.050 18.945 19.000 -0.175 0.000 1.015 384 A HN 1.169 nan 8.150 nan 0.000 0.498 385 H N -1.482 117.479 119.070 -0.182 0.000 2.996 385 H HA 0.453 5.010 4.556 0.001 0.000 0.368 385 H C -1.543 173.697 175.328 -0.147 0.000 1.185 385 H CA -0.387 55.600 56.048 -0.102 0.000 1.160 385 H CB 0.815 30.572 29.762 -0.009 0.000 1.820 385 H HN 0.795 nan 8.280 nan 0.000 0.547 386 W N 1.307 122.685 121.300 0.129 0.000 2.381 386 W HA 0.693 5.353 4.660 0.001 0.000 0.329 386 W C -0.143 176.447 176.519 0.119 0.000 1.157 386 W CA -0.482 56.917 57.345 0.090 0.000 1.240 386 W CB 1.218 30.707 29.460 0.049 0.000 1.199 386 W HN 0.639 nan 8.180 nan 0.000 0.579 387 A N 3.316 126.361 122.820 0.376 0.000 2.414 387 A HA 0.594 4.915 4.320 0.001 0.000 0.306 387 A C -1.142 176.633 177.584 0.318 0.000 1.054 387 A CA -0.935 51.278 52.037 0.293 0.000 0.724 387 A CB 0.581 19.704 19.000 0.205 0.000 1.267 387 A HN 0.537 nan 8.150 nan 0.000 0.418 388 F N 1.981 122.029 119.950 0.163 0.000 2.628 388 F HA 0.274 4.802 4.527 0.002 0.000 0.362 388 F C 1.467 177.396 175.800 0.214 0.000 1.106 388 F CA 2.019 60.114 58.000 0.159 0.000 1.333 388 F CB 0.308 39.403 39.000 0.158 0.000 0.996 388 F HN 1.661 nan 8.300 nan 0.000 0.608 389 G N 2.272 110.664 108.800 -0.680 0.000 2.157 389 G HA2 0.063 4.024 3.960 0.001 0.000 0.248 389 G HA3 0.063 4.024 3.960 0.001 0.000 0.248 389 G C 1.073 175.872 174.900 -0.168 0.000 0.979 389 G CA 0.659 45.477 45.100 -0.471 0.000 0.650 389 G HN 2.387 nan 8.290 nan 0.000 0.529 390 G N -0.836 107.927 108.800 -0.062 0.000 2.225 390 G HA2 -0.179 3.782 3.960 0.001 0.000 0.264 390 G HA3 -0.179 3.782 3.960 0.001 0.000 0.264 390 G C 0.075 175.102 174.900 0.212 0.000 1.060 390 G CA 1.072 46.207 45.100 0.057 0.000 0.833 390 G HN 1.066 nan 8.290 nan 0.000 0.498 391 K N -0.765 119.779 120.400 0.240 0.000 2.138 391 K HA 0.707 5.027 4.320 0.001 0.000 0.263 391 K C -0.325 176.400 176.600 0.208 0.000 0.965 391 K CA -1.071 55.336 56.287 0.199 0.000 0.868 391 K CB 2.079 34.662 32.500 0.139 0.000 1.083 391 K HN 0.172 nan 8.250 nan 0.000 0.443 392 L N 3.281 124.526 121.223 0.036 0.000 2.318 392 L HA 0.310 4.651 4.340 0.001 0.000 0.277 392 L C -1.289 175.507 176.870 -0.122 0.000 1.008 392 L CA -0.599 54.123 54.840 -0.197 0.000 0.846 392 L CB 1.375 43.202 42.059 -0.387 0.000 1.220 392 L HN 0.352 nan 8.230 nan 0.000 0.423 393 V N 6.105 125.967 119.914 -0.087 0.000 2.509 393 V HA 0.608 4.728 4.120 0.001 0.000 0.284 393 V C 0.096 176.154 176.094 -0.060 0.000 1.047 393 V CA -0.272 61.998 62.300 -0.050 0.000 0.952 393 V CB 1.181 32.990 31.823 -0.024 0.000 0.988 393 V HN 0.923 nan 8.190 nan 0.000 0.469 394 Q N 4.337 124.107 119.800 -0.051 0.000 2.707 394 Q HA 0.689 5.029 4.340 0.001 0.000 0.307 394 Q C -1.717 174.266 176.000 -0.029 0.000 0.934 394 Q CA -1.012 54.766 55.803 -0.041 0.000 0.753 394 Q CB 2.371 31.070 28.738 -0.064 0.000 1.478 394 Q HN 0.512 nan 8.270 nan 0.000 0.458 395 I N 1.852 122.409 120.570 -0.020 0.000 2.441 395 I HA 0.330 4.500 4.170 0.001 0.000 0.295 395 I C 0.129 176.237 176.117 -0.015 0.000 0.994 395 I CA -0.877 60.413 61.300 -0.015 0.000 1.144 395 I CB 2.196 40.192 38.000 -0.007 0.000 1.314 395 I HN 0.795 nan 8.210 nan 0.000 0.445 396 T N 2.020 116.566 114.554 -0.014 0.000 2.860 396 T HA 0.180 4.530 4.350 0.001 0.000 0.299 396 T C -1.905 172.790 174.700 -0.009 0.000 1.045 396 T CA -1.489 60.604 62.100 -0.012 0.000 1.071 396 T CB 0.670 69.532 68.868 -0.011 0.000 0.985 396 T HN 0.350 nan 8.240 nan 0.000 0.537 397 P HA -0.124 nan 4.420 nan 0.000 0.223 397 P C 1.074 178.371 177.300 -0.004 0.000 1.140 397 P CA 0.982 64.078 63.100 -0.007 0.000 0.783 397 P CB -0.038 31.658 31.700 -0.007 0.000 0.759 398 D N -2.641 117.756 120.400 -0.004 0.000 2.349 398 D HA 0.026 4.667 4.640 0.001 0.000 0.215 398 D C 1.520 177.820 176.300 -0.001 0.000 1.016 398 D CA 0.891 54.890 54.000 -0.002 0.000 0.870 398 D CB -0.605 40.194 40.800 -0.003 0.000 0.917 398 D HN 0.198 nan 8.370 nan 0.000 0.524 399 G N 1.569 110.368 108.800 -0.001 0.000 2.189 399 G HA2 -0.351 3.610 3.960 0.001 0.000 0.267 399 G HA3 -0.351 3.610 3.960 0.001 0.000 0.267 399 G C 0.942 175.842 174.900 -0.000 0.000 0.975 399 G CA 0.645 45.745 45.100 0.001 0.000 0.644 399 G HN 0.480 nan 8.290 nan 0.000 0.537 400 K N -0.129 120.270 120.400 -0.002 0.000 2.438 400 K HA 0.420 4.741 4.320 0.001 0.000 0.206 400 K C 1.044 177.641 176.600 -0.006 0.000 1.081 400 K CA 0.327 56.612 56.287 -0.003 0.000 1.053 400 K CB 1.468 33.967 32.500 -0.002 0.000 0.908 400 K HN 0.417 nan 8.250 nan 0.000 0.556 401 G N 0.692 109.487 108.800 -0.007 0.000 2.481 401 G HA2 0.529 4.489 3.960 0.001 0.000 0.315 401 G HA3 0.529 4.489 3.960 0.001 0.000 0.315 401 G C -1.039 173.853 174.900 -0.012 0.000 1.231 401 G CA -0.408 44.686 45.100 -0.009 0.000 0.968 401 G HN -0.087 nan 8.290 nan 0.000 0.482 402 V N 0.328 120.233 119.914 -0.014 0.000 2.581 402 V HA 0.742 4.862 4.120 0.001 0.000 0.303 402 V C 0.031 176.115 176.094 -0.017 0.000 1.041 402 V CA -0.748 61.541 62.300 -0.018 0.000 0.907 402 V CB 1.808 33.618 31.823 -0.021 0.000 0.994 402 V HN 0.778 nan 8.190 nan 0.000 0.442 403 S N 4.441 120.128 115.700 -0.021 0.000 2.707 403 S HA 0.696 5.167 4.470 0.001 0.000 0.303 403 S C -1.158 173.429 174.600 -0.022 0.000 1.132 403 S CA -0.439 57.749 58.200 -0.020 0.000 1.046 403 S CB 0.620 63.807 63.200 -0.022 0.000 1.004 403 S HN 0.446 nan 8.310 nan 0.000 0.483 404 I N 4.918 125.480 120.570 -0.012 0.000 2.330 404 I HA 0.478 4.649 4.170 0.001 0.000 0.289 404 I C 0.704 176.822 176.117 0.002 0.000 1.001 404 I CA 0.074 61.371 61.300 -0.005 0.000 1.193 404 I CB 1.488 39.492 38.000 0.007 0.000 1.345 404 I HN 0.753 nan 8.210 nan 0.000 0.461 405 T N 1.482 116.036 114.554 0.000 0.000 2.804 405 T HA 0.582 4.933 4.350 0.001 0.000 0.290 405 T C -0.520 174.202 174.700 0.036 0.000 1.099 405 T CA -0.976 61.131 62.100 0.012 0.000 1.011 405 T CB 1.392 70.260 68.868 -0.000 0.000 1.291 405 T HN 0.279 nan 8.240 nan 0.000 0.523 406 N N 2.031 120.761 118.700 0.049 0.000 2.706 406 N HA 0.503 5.244 4.740 0.001 0.000 0.240 406 N C -2.768 172.792 175.510 0.084 0.000 1.039 406 N CA -1.145 51.953 53.050 0.080 0.000 0.888 406 N CB 0.843 39.371 38.487 0.067 0.000 1.128 406 N HN 0.502 nan 8.380 nan 0.000 0.512 407 P HA -0.053 nan 4.420 nan 0.000 0.266 407 P C -0.286 177.080 177.300 0.110 0.000 1.186 407 P CA -0.037 63.132 63.100 0.116 0.000 0.767 407 P CB 0.560 32.375 31.700 0.191 0.000 0.820 408 K N 3.826 124.272 120.400 0.078 0.000 2.250 408 K HA 0.172 4.492 4.320 0.001 0.000 0.285 408 K C -0.657 175.983 176.600 0.066 0.000 1.097 408 K CA 0.116 56.439 56.287 0.059 0.000 0.913 408 K CB -0.674 31.851 32.500 0.040 0.000 1.179 408 K HN 0.229 nan 8.250 nan 0.000 0.462 409 I N 4.809 125.416 120.570 0.062 0.000 2.282 409 I HA 0.064 4.234 4.170 0.001 0.000 0.290 409 I C 0.021 176.160 176.117 0.036 0.000 1.090 409 I CA -0.376 60.955 61.300 0.051 0.000 1.231 409 I CB -0.406 37.609 38.000 0.024 0.000 1.434 409 I HN 0.665 nan 8.210 nan 0.000 0.487 410 S N 3.737 119.459 115.700 0.036 0.000 2.573 410 S HA 0.247 4.718 4.470 0.001 0.000 0.297 410 S C 1.367 175.989 174.600 0.036 0.000 1.280 410 S CA 0.231 58.450 58.200 0.030 0.000 1.061 410 S CB 0.676 63.892 63.200 0.028 0.000 0.812 410 S HN 1.154 nan 8.310 nan 0.000 0.500 411 G N 1.940 110.758 108.800 0.030 0.000 2.268 411 G HA2 -0.248 3.713 3.960 0.001 0.000 0.240 411 G HA3 -0.248 3.713 3.960 0.001 0.000 0.240 411 G C -0.124 174.802 174.900 0.042 0.000 1.010 411 G CA 0.156 45.278 45.100 0.036 0.000 0.618 411 G HN 1.044 nan 8.290 nan 0.000 0.516 412 L N 1.615 122.863 121.223 0.042 0.000 2.324 412 L HA 0.711 5.052 4.340 0.001 0.000 0.274 412 L C -0.394 176.481 176.870 0.010 0.000 1.012 412 L CA -0.595 54.266 54.840 0.035 0.000 0.859 412 L CB 0.790 42.874 42.059 0.041 0.000 1.224 412 L HN 0.291 nan 8.230 nan 0.000 0.429 413 E N 2.294 122.493 120.200 -0.000 0.000 2.299 413 E HA 0.325 4.675 4.350 0.001 0.000 0.265 413 E C -1.082 175.506 176.600 -0.019 0.000 0.911 413 E CA -0.809 55.587 56.400 -0.006 0.000 0.789 413 E CB 2.261 31.960 29.700 -0.000 0.000 1.246 413 E HN 0.445 nan 8.360 nan 0.000 0.427 414 S N 1.142 116.829 115.700 -0.021 0.000 2.564 414 S HA 0.041 4.512 4.470 0.001 0.000 0.278 414 S C 0.125 174.721 174.600 -0.007 0.000 1.333 414 S CA -0.500 57.681 58.200 -0.031 0.000 1.048 414 S CB 0.278 63.464 63.200 -0.025 0.000 0.900 414 S HN 0.466 nan 8.310 nan 0.000 0.505 415 N N 3.591 122.292 118.700 0.002 0.000 2.807 415 N HA 0.127 4.867 4.740 0.001 0.000 0.259 415 N C 0.879 176.423 175.510 0.057 0.000 1.149 415 N CA 0.026 53.104 53.050 0.046 0.000 1.042 415 N CB 0.222 38.770 38.487 0.103 0.000 1.367 415 N HN 0.622 nan 8.380 nan 0.000 0.516 416 T N 1.053 115.630 114.554 0.037 0.000 2.639 416 T HA -0.124 4.227 4.350 0.001 0.000 0.261 416 T C 1.661 176.385 174.700 0.039 0.000 1.053 416 T CA 1.747 63.868 62.100 0.034 0.000 1.158 416 T CB -0.365 68.515 68.868 0.019 0.000 0.863 416 T HN 0.455 nan 8.240 nan 0.000 0.413 417 T N 2.810 117.383 114.554 0.030 0.000 2.602 417 T HA -0.220 4.131 4.350 0.001 0.000 0.264 417 T C 1.851 176.575 174.700 0.040 0.000 1.085 417 T CA 1.752 63.866 62.100 0.023 0.000 1.164 417 T CB -0.789 68.091 68.868 0.020 0.000 0.860 417 T HN 0.135 nan 8.240 nan 0.000 0.442 418 L N 0.937 122.216 121.223 0.094 0.000 2.079 418 L HA -0.063 4.278 4.340 0.001 0.000 0.210 418 L C 2.451 179.404 176.870 0.138 0.000 1.081 418 L CA 1.768 56.703 54.840 0.159 0.000 0.752 418 L CB -0.809 41.408 42.059 0.263 0.000 0.896 418 L HN 0.146 nan 8.230 nan 0.000 0.433 419 S N -0.892 114.877 115.700 0.116 0.000 2.387 419 S HA -0.178 4.293 4.470 0.001 0.000 0.226 419 S C 1.873 176.491 174.600 0.029 0.000 1.026 419 S CA 1.269 59.526 58.200 0.095 0.000 0.972 419 S CB -0.180 63.072 63.200 0.087 0.000 0.814 419 S HN 0.612 nan 8.310 nan 0.000 0.477 420 E N 0.986 121.187 120.200 0.002 0.000 2.158 420 E HA 0.006 4.357 4.350 0.001 0.000 0.191 420 E C 1.932 178.472 176.600 -0.101 0.000 0.982 420 E CA 0.786 57.165 56.400 -0.035 0.000 0.823 420 E CB -0.144 29.540 29.700 -0.026 0.000 0.766 420 E HN 0.464 nan 8.360 nan 0.000 0.468 421 A N 0.592 123.322 122.820 -0.150 0.000 2.016 421 A HA -0.032 4.288 4.320 0.001 0.000 0.217 421 A C 1.962 179.271 177.584 -0.457 0.000 1.162 421 A CA 0.416 52.231 52.037 -0.369 0.000 0.662 421 A CB -0.268 18.471 19.000 -0.434 0.000 0.812 421 A HN 0.345 nan 8.150 nan 0.000 0.450 422 L N 0.232 121.335 121.223 -0.199 0.000 2.376 422 L HA -0.075 4.266 4.340 0.001 0.000 0.219 422 L C 2.166 178.987 176.870 -0.082 0.000 1.133 422 L CA 2.232 57.016 54.840 -0.093 0.000 0.816 422 L CB -0.329 41.745 42.059 0.024 0.000 0.933 422 L HN 0.613 nan 8.230 nan 0.000 0.449 423 K N -2.472 117.874 120.400 -0.090 0.000 2.225 423 K HA 0.050 4.371 4.320 0.001 0.000 0.204 423 K C 1.743 178.294 176.600 -0.081 0.000 1.047 423 K CA 1.048 57.300 56.287 -0.059 0.000 0.970 423 K CB -0.883 31.599 32.500 -0.031 0.000 0.939 423 K HN 0.221 nan 8.250 nan 0.000 0.472 424 T N -0.694 113.794 114.554 -0.109 0.000 3.035 424 T HA 0.073 4.424 4.350 0.001 0.000 0.268 424 T C 0.602 175.217 174.700 -0.141 0.000 1.109 424 T CA 0.376 62.414 62.100 -0.103 0.000 1.119 424 T CB -0.420 68.391 68.868 -0.095 0.000 0.900 424 T HN 0.340 nan 8.240 nan 0.000 0.503 425 K N 1.444 121.689 120.400 -0.257 0.000 3.069 425 K HA -0.152 4.168 4.320 0.001 0.000 0.267 425 K C -0.595 175.844 176.600 -0.268 0.000 1.082 425 K CA 0.937 57.029 56.287 -0.325 0.000 0.782 425 K CB -1.362 31.115 32.500 -0.038 0.000 1.230 425 K HN 0.640 nan 8.250 nan 0.000 0.488 426 D N 0.238 120.426 120.400 -0.352 0.000 2.464 426 D HA 0.144 4.785 4.640 0.001 0.000 0.243 426 D C 0.070 176.284 176.300 -0.143 0.000 1.104 426 D CA -0.564 53.382 54.000 -0.091 0.000 0.883 426 D CB 0.199 40.975 40.800 -0.041 0.000 1.050 426 D HN -0.007 nan 8.370 nan 0.000 0.524 427 F N 2.233 122.253 119.950 0.117 0.000 2.731 427 F HA 0.152 4.680 4.527 0.002 0.000 0.304 427 F C 2.203 178.077 175.800 0.123 0.000 1.133 427 F CA -0.396 57.689 58.000 0.141 0.000 1.380 427 F CB 0.099 39.229 39.000 0.218 0.000 1.079 427 F HN 0.143 nan 8.300 nan 0.000 0.550 428 K N 0.806 121.344 120.400 0.230 0.000 2.020 428 K HA -0.158 4.163 4.320 0.001 0.000 0.212 428 K C -0.472 176.190 176.600 0.103 0.000 1.050 428 K CA 1.688 58.068 56.287 0.154 0.000 0.929 428 K CB -1.727 30.836 32.500 0.105 0.000 0.714 428 K HN 0.270 nan 8.250 nan 0.000 0.443 429 P HA -0.085 nan 4.420 nan 0.000 0.214 429 P C 1.791 179.102 177.300 0.018 0.000 1.162 429 P CA 0.744 63.861 63.100 0.028 0.000 0.874 429 P CB -0.010 31.696 31.700 0.009 0.000 0.784 430 L N -0.713 120.542 121.223 0.054 0.000 2.013 430 L HA -0.188 4.153 4.340 0.001 0.000 0.212 430 L C 2.073 178.923 176.870 -0.034 0.000 1.073 430 L CA 1.708 56.575 54.840 0.045 0.000 0.753 430 L CB -0.630 41.534 42.059 0.175 0.000 0.890 430 L HN -0.114 nan 8.230 nan 0.000 0.432 431 I N 0.097 120.728 120.570 0.102 0.000 2.179 431 I HA -0.319 3.851 4.170 0.001 0.000 0.242 431 I C 2.266 178.331 176.117 -0.087 0.000 1.088 431 I CA 1.638 62.994 61.300 0.093 0.000 1.357 431 I CB -1.701 36.444 38.000 0.242 0.000 1.051 431 I HN 0.428 nan 8.210 nan 0.000 0.409 432 N N 0.849 119.528 118.700 -0.034 0.000 2.069 432 N HA -0.222 4.519 4.740 0.001 0.000 0.191 432 N C 1.886 177.317 175.510 -0.131 0.000 1.031 432 N CA 1.493 54.509 53.050 -0.057 0.000 0.852 432 N CB -0.023 38.453 38.487 -0.018 0.000 1.018 432 N HN 0.355 nan 8.380 nan 0.000 0.423 433 Q N -0.407 119.300 119.800 -0.155 0.000 2.002 433 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 433 Q C 2.098 177.923 176.000 -0.291 0.000 0.988 433 Q CA 1.194 56.888 55.803 -0.182 0.000 0.843 433 Q CB -0.092 28.553 28.738 -0.155 0.000 0.908 433 Q HN 0.293 nan 8.270 nan 0.000 0.420 434 R N 0.483 120.674 120.500 -0.515 0.000 2.096 434 R HA -0.161 4.180 4.340 0.001 0.000 0.240 434 R C 2.313 178.263 176.300 -0.584 0.000 1.139 434 R CA 1.001 56.629 56.100 -0.787 0.000 0.952 434 R CB -1.093 28.085 30.300 -1.870 0.000 0.854 434 R HN 0.234 nan 8.270 nan 0.000 0.436 435 L N 0.659 121.604 121.223 -0.463 0.000 2.013 435 L HA -0.191 4.150 4.340 0.001 0.000 0.212 435 L C 2.411 179.202 176.870 -0.132 0.000 1.073 435 L CA 1.529 56.255 54.840 -0.190 0.000 0.753 435 L CB -0.559 41.458 42.059 -0.071 0.000 0.890 435 L HN -0.086 nan 8.230 nan 0.000 0.432 436 V N -0.781 119.053 119.914 -0.133 0.000 2.287 436 V HA -0.280 3.840 4.120 0.001 0.000 0.248 436 V C 1.588 177.625 176.094 -0.093 0.000 1.053 436 V CA 1.894 64.140 62.300 -0.091 0.000 1.027 436 V CB -0.619 31.155 31.823 -0.082 0.000 0.646 436 V HN 0.419 nan 8.190 nan 0.000 0.447 437 K N 0.102 120.424 120.400 -0.130 0.000 3.095 437 K HA 0.337 4.658 4.320 0.001 0.000 0.220 437 K C -0.290 176.235 176.600 -0.124 0.000 1.216 437 K CA -0.156 56.064 56.287 -0.112 0.000 1.167 437 K CB 1.128 33.561 32.500 -0.111 0.000 1.199 437 K HN 0.268 nan 8.250 nan 0.000 0.458 438 V N 1.901 121.749 119.914 -0.110 0.000 2.881 438 V HA 0.181 4.301 4.120 0.001 0.000 0.303 438 V C 0.932 177.003 176.094 -0.037 0.000 1.070 438 V CA -0.361 61.893 62.300 -0.076 0.000 1.074 438 V CB 0.412 32.219 31.823 -0.027 0.000 1.012 438 V HN 0.353 nan 8.190 nan 0.000 0.482 439 I N 2.792 123.352 120.570 -0.018 0.000 6.756 439 I HA 0.325 4.496 4.170 0.001 0.000 0.197 439 I C 0.697 176.809 176.117 -0.008 0.000 0.859 439 I CA -0.397 60.891 61.300 -0.019 0.000 1.663 439 I CB -0.546 37.437 38.000 -0.027 0.000 1.322 439 I HN 0.687 nan 8.210 nan 0.000 0.471 440 D N 1.447 121.841 120.400 -0.009 0.000 2.346 440 D HA -0.116 4.525 4.640 0.001 0.000 0.236 440 D C 0.426 176.730 176.300 0.007 0.000 1.259 440 D CA 0.068 54.065 54.000 -0.006 0.000 0.898 440 D CB 0.594 41.387 40.800 -0.012 0.000 1.178 440 D HN 0.434 nan 8.370 nan 0.000 0.457 441 D N 0.197 120.601 120.400 0.006 0.000 2.123 441 D HA -0.130 4.511 4.640 0.001 0.000 0.196 441 D C 2.115 178.426 176.300 0.018 0.000 0.992 441 D CA 1.020 55.028 54.000 0.012 0.000 0.833 441 D CB -0.015 40.789 40.800 0.007 0.000 0.954 441 D HN 0.238 nan 8.370 nan 0.000 0.455 442 V N 1.560 121.481 119.914 0.011 0.000 2.255 442 V HA -0.278 3.843 4.120 0.001 0.000 0.247 442 V C 2.264 178.366 176.094 0.012 0.000 1.051 442 V CA 1.877 64.184 62.300 0.011 0.000 1.018 442 V CB -0.702 31.126 31.823 0.008 0.000 0.641 442 V HN 0.130 nan 8.190 nan 0.000 0.445 443 N N 0.122 118.829 118.700 0.011 0.000 2.137 443 N HA -0.256 4.485 4.740 0.001 0.000 0.190 443 N C 1.901 177.476 175.510 0.109 0.000 1.017 443 N CA 1.933 54.997 53.050 0.023 0.000 0.859 443 N CB -0.210 38.309 38.487 0.053 0.000 1.002 443 N HN 0.619 nan 8.380 nan 0.000 0.428 444 E N 0.044 120.306 120.200 0.103 0.000 2.110 444 E HA -0.212 4.139 4.350 0.001 0.000 0.193 444 E C 1.507 178.175 176.600 0.113 0.000 0.988 444 E CA 1.101 57.578 56.400 0.128 0.000 0.804 444 E CB -0.016 29.727 29.700 0.072 0.000 0.745 444 E HN 0.529 nan 8.360 nan 0.000 0.458 445 E N 0.410 120.649 120.200 0.063 0.000 2.051 445 E HA -0.196 4.154 4.350 0.001 0.000 0.192 445 E C 1.900 178.517 176.600 0.029 0.000 0.991 445 E CA 1.238 57.669 56.400 0.051 0.000 0.799 445 E CB -0.043 29.679 29.700 0.037 0.000 0.748 445 E HN 0.289 nan 8.360 nan 0.000 0.449 446 D N 0.177 120.557 120.400 -0.033 0.000 2.106 446 D HA -0.188 4.453 4.640 0.001 0.000 0.191 446 D C 1.655 177.812 176.300 -0.238 0.000 0.997 446 D CA 1.078 54.979 54.000 -0.166 0.000 0.834 446 D CB -0.442 40.136 40.800 -0.370 0.000 0.956 446 D HN 0.292 nan 8.370 nan 0.000 0.448 447 W N 1.518 122.776 121.300 -0.070 0.000 2.363 447 W HA -0.067 4.594 4.660 0.001 0.000 0.296 447 W C 1.463 177.951 176.519 -0.052 0.000 1.212 447 W CA 0.141 57.444 57.345 -0.070 0.000 1.260 447 W CB -0.301 29.119 29.460 -0.066 0.000 1.131 447 W HN -0.125 nan 8.180 nan 0.000 0.530 451 E N 2.098 122.287 120.200 -0.018 0.000 2.047 451 E HA -0.184 4.166 4.350 0.001 0.000 0.191 451 E C 1.717 178.319 176.600 0.002 0.000 0.987 451 E CA 1.654 58.077 56.400 0.038 0.000 0.799 451 E CB 0.268 30.018 29.700 0.083 0.000 0.752 451 E HN 0.385 nan 8.360 nan 0.000 0.449 452 K N 0.143 120.543 120.400 -0.001 0.000 2.076 452 K HA -0.086 4.235 4.320 0.001 0.000 0.204 452 K C 2.214 178.798 176.600 -0.027 0.000 1.051 452 K CA 0.756 57.069 56.287 0.043 0.000 0.949 452 K CB -0.190 32.393 32.500 0.139 0.000 0.726 452 K HN 0.112 nan 8.250 nan 0.000 0.443 453 L N 1.621 122.692 121.223 -0.252 0.000 2.189 453 L HA -0.106 4.235 4.340 0.001 0.000 0.214 453 L C 1.220 177.846 176.870 -0.407 0.000 1.097 453 L CA 1.263 55.793 54.840 -0.516 0.000 0.764 453 L CB -0.452 41.005 42.059 -1.004 0.000 0.900 453 L HN 0.013 nan 8.230 nan 0.000 0.436 457 G N 0.770 109.669 108.800 0.165 0.000 2.699 457 G HA2 -0.240 3.720 3.960 0.001 0.000 0.686 457 G HA3 -0.240 3.720 3.960 0.001 0.000 0.686 457 G C 0.579 175.601 174.900 0.203 0.000 1.301 457 G CA 0.319 45.542 45.100 0.204 0.000 0.816 457 G HN 0.068 nan 8.290 nan 0.000 0.595 458 T N -0.817 113.867 114.554 0.217 0.000 2.595 458 T HA -0.173 4.178 4.350 0.001 0.000 0.264 458 T C 2.012 176.827 174.700 0.193 0.000 1.058 458 T CA 2.535 64.745 62.100 0.183 0.000 1.166 458 T CB -0.401 68.545 68.868 0.129 0.000 0.863 458 T HN 0.745 nan 8.240 nan 0.000 0.415 459 E N -0.185 120.091 120.200 0.127 0.000 2.049 459 E HA -0.208 4.143 4.350 0.001 0.000 0.198 459 E C 2.196 178.856 176.600 0.100 0.000 1.007 459 E CA 1.542 57.998 56.400 0.095 0.000 0.809 459 E CB -0.132 29.604 29.700 0.061 0.000 0.749 459 E HN 0.512 nan 8.360 nan 0.000 0.450 460 E N -0.208 120.059 120.200 0.112 0.000 2.204 460 E HA -0.150 4.201 4.350 0.001 0.000 0.194 460 E C 1.749 178.416 176.600 0.111 0.000 0.989 460 E CA 0.497 56.953 56.400 0.093 0.000 0.824 460 E CB -0.306 29.449 29.700 0.093 0.000 0.756 460 E HN 0.339 nan 8.360 nan 0.000 0.477 461 F N 1.387 121.351 119.950 0.024 0.000 2.060 461 F HA -0.114 4.414 4.527 0.001 0.000 0.295 461 F C 2.139 177.951 175.800 0.019 0.000 1.120 461 F CA 1.144 59.155 58.000 0.018 0.000 1.205 461 F CB -0.362 38.644 39.000 0.010 0.000 0.986 461 F HN -0.108 nan 8.300 nan 0.000 0.470 462 L N 0.135 121.406 121.223 0.081 0.000 2.187 462 L HA -0.235 4.106 4.340 0.001 0.000 0.213 462 L C 2.383 179.190 176.870 -0.105 0.000 1.100 462 L CA 1.289 56.114 54.840 -0.025 0.000 0.765 462 L CB -0.743 41.372 42.059 0.093 0.000 0.904 462 L HN 0.188 nan 8.230 nan 0.000 0.437 463 K N 0.265 120.620 120.400 -0.075 0.000 1.967 463 K HA -0.225 4.096 4.320 0.001 0.000 0.212 463 K C 2.023 178.540 176.600 -0.138 0.000 1.044 463 K CA 1.525 57.762 56.287 -0.084 0.000 0.942 463 K CB -0.206 32.271 32.500 -0.038 0.000 0.726 463 K HN 0.205 nan 8.250 nan 0.000 0.440 464 E N 0.288 120.403 120.200 -0.142 0.000 2.219 464 E HA -0.215 4.136 4.350 0.001 0.000 0.198 464 E C 1.467 177.937 176.600 -0.217 0.000 0.998 464 E CA 1.143 57.450 56.400 -0.155 0.000 0.818 464 E CB 0.040 29.662 29.700 -0.131 0.000 0.741 464 E HN 0.359 nan 8.360 nan 0.000 0.477 465 A N -0.118 122.516 122.820 -0.311 0.000 2.147 465 A HA 0.142 4.463 4.320 0.001 0.000 0.211 465 A C 1.654 179.124 177.584 -0.190 0.000 1.160 465 A CA 0.045 51.916 52.037 -0.278 0.000 0.781 465 A CB 0.271 18.993 19.000 -0.463 0.000 0.842 465 A HN 0.249 nan 8.150 nan 0.000 0.475 466 L N -0.554 120.526 121.223 -0.239 0.000 2.857 466 L HA 0.364 4.704 4.340 0.001 0.000 0.249 466 L C 1.019 177.588 176.870 -0.501 0.000 1.172 466 L CA -0.125 54.509 54.840 -0.343 0.000 0.980 466 L CB 0.259 42.183 42.059 -0.226 0.000 1.299 466 L HN 0.371 nan 8.230 nan 0.000 0.535 467 A N -0.392 122.177 122.820 -0.418 0.000 2.274 467 A HA 0.718 5.039 4.320 0.001 0.000 0.297 467 A C -0.500 176.729 177.584 -0.590 0.000 1.191 467 A CA -0.232 51.539 52.037 -0.443 0.000 0.889 467 A CB 0.448 19.341 19.000 -0.179 0.000 1.294 467 A HN 0.044 nan 8.150 nan 0.000 0.506 468 F N -0.719 119.178 119.950 -0.088 0.000 2.544 468 F HA 0.308 4.835 4.527 0.001 0.000 0.378 468 F C 0.784 176.551 175.800 -0.054 0.000 1.112 468 F CA -0.592 57.360 58.000 -0.079 0.000 1.115 468 F CB 0.429 39.391 39.000 -0.064 0.000 1.436 468 F HN 0.502 nan 8.300 nan 0.000 0.496 496 T N 1.274 115.831 114.554 0.005 0.000 2.876 496 T HA 0.544 4.895 4.350 0.001 0.000 0.277 496 T C 0.344 175.068 174.700 0.040 0.000 0.997 496 T CA -0.217 61.893 62.100 0.017 0.000 0.966 496 T CB 0.970 69.845 68.868 0.010 0.000 1.312 496 T HN 0.643 nan 8.240 nan 0.000 0.598 497 N N -0.436 118.300 118.700 0.060 0.000 1.972 497 N HA -0.172 4.568 4.740 0.001 0.000 0.239 497 N C -0.955 174.661 175.510 0.178 0.000 0.779 497 N CA 0.858 53.954 53.050 0.075 0.000 1.486 497 N CB -1.044 37.472 38.487 0.047 0.000 1.842 497 N HN 0.986 nan 8.380 nan 0.000 0.338 498 F N 1.531 121.462 119.950 -0.033 0.000 2.157 498 F HA -0.050 4.478 4.527 0.001 0.000 0.523 498 F C -1.279 174.496 175.800 -0.042 0.000 1.291 498 F CA 0.685 58.660 58.000 -0.041 0.000 1.676 498 F CB -1.033 37.939 39.000 -0.047 0.000 2.685 498 F HN 0.395 nan 8.300 nan 0.000 0.723 499 Q N 7.624 127.000 119.800 -0.707 0.000 2.339 499 Q HA 0.514 4.855 4.340 0.001 0.000 0.268 499 Q C -2.408 173.069 176.000 -0.872 0.000 1.027 499 Q CA -1.871 53.522 55.803 -0.683 0.000 0.759 499 Q CB 1.989 30.548 28.738 -0.299 0.000 1.244 499 Q HN 0.317 nan 8.270 nan 0.000 0.464 500 P HA 0.024 nan 4.420 nan 0.000 0.268 500 P C -0.730 176.412 177.300 -0.264 0.000 1.205 500 P CA 0.164 62.931 63.100 -0.555 0.000 0.771 500 P CB 0.766 32.243 31.700 -0.373 0.000 0.858 501 E N 1.352 121.464 120.200 -0.147 0.000 2.314 501 E HA 0.494 4.844 4.350 0.001 0.000 0.272 501 E C 0.322 176.923 176.600 0.002 0.000 0.884 501 E CA -0.377 55.984 56.400 -0.064 0.000 0.753 501 E CB 2.269 31.939 29.700 -0.051 0.000 1.213 501 E HN 0.663 nan 8.360 nan 0.000 0.432 502 G N 3.132 111.949 108.800 0.028 0.000 2.726 502 G HA2 -0.241 3.720 3.960 0.001 0.000 0.261 502 G HA3 -0.241 3.720 3.960 0.001 0.000 0.261 502 G C -0.354 174.635 174.900 0.150 0.000 1.352 502 G CA -0.237 44.904 45.100 0.068 0.000 0.906 502 G HN 0.590 nan 8.290 nan 0.000 0.566 503 D N -0.077 120.407 120.400 0.140 0.000 2.362 503 D HA 0.551 5.192 4.640 0.001 0.000 0.242 503 D C 0.521 176.996 176.300 0.292 0.000 1.132 503 D CA 1.610 55.715 54.000 0.173 0.000 0.907 503 D CB 0.888 41.733 40.800 0.075 0.000 1.195 503 D HN 0.666 nan 8.370 nan 0.000 0.429 504 F N -2.049 117.911 119.950 0.017 0.000 2.831 504 F HA 0.580 5.108 4.527 0.001 0.000 0.318 504 F C -1.386 174.424 175.800 0.017 0.000 1.174 504 F CA -0.912 57.100 58.000 0.021 0.000 0.918 504 F CB 1.329 40.349 39.000 0.033 0.000 1.364 504 F HN 0.316 nan 8.300 nan 0.000 0.475 505 S N 0.372 116.029 115.700 -0.072 0.000 2.552 505 S HA 0.532 5.002 4.470 0.001 0.000 0.272 505 S C -1.670 172.912 174.600 -0.029 0.000 1.150 505 S CA -1.101 56.969 58.200 -0.216 0.000 0.849 505 S CB 1.375 64.496 63.200 -0.131 0.000 1.113 505 S HN 0.956 nan 8.310 nan 0.000 0.458 506 L N 3.128 124.314 121.223 -0.061 0.000 2.454 506 L HA 0.339 4.679 4.340 0.001 0.000 0.284 506 L C 0.492 177.368 176.870 0.009 0.000 1.139 506 L CA -0.195 54.652 54.840 0.011 0.000 0.911 506 L CB 0.168 42.226 42.059 -0.002 0.000 1.262 506 L HN 0.839 nan 8.230 nan 0.000 0.453 507 S N 2.006 117.724 115.700 0.030 0.000 2.457 507 S HA 0.824 5.295 4.470 0.001 0.000 0.289 507 S C 0.277 174.889 174.600 0.020 0.000 1.163 507 S CA -0.154 58.059 58.200 0.021 0.000 1.078 507 S CB 1.745 64.962 63.200 0.028 0.000 0.987 507 S HN 0.956 nan 8.310 nan 0.000 0.482 508 G N 2.973 111.780 108.800 0.012 0.000 2.675 508 G HA2 -0.175 3.786 3.960 0.001 0.000 0.686 508 G HA3 -0.175 3.786 3.960 0.001 0.000 0.686 508 G C 0.028 174.933 174.900 0.009 0.000 1.215 508 G CA -0.434 44.673 45.100 0.011 0.000 0.777 508 G HN 0.703 nan 8.290 nan 0.000 0.638 509 N N -0.022 118.683 118.700 0.007 0.000 2.270 509 N HA -0.030 4.711 4.740 0.001 0.000 0.181 509 N C 2.328 177.843 175.510 0.008 0.000 1.016 509 N CA 1.037 54.090 53.050 0.006 0.000 0.870 509 N CB 0.215 38.705 38.487 0.004 0.000 0.979 509 N HN 0.578 nan 8.380 nan 0.000 0.431 510 I N 1.930 122.506 120.570 0.010 0.000 2.099 510 I HA -0.269 3.902 4.170 0.001 0.000 0.239 510 I C 2.313 178.439 176.117 0.015 0.000 1.066 510 I CA 1.444 62.751 61.300 0.011 0.000 1.324 510 I CB -0.335 37.672 38.000 0.011 0.000 1.037 510 I HN 0.172 nan 8.210 nan 0.000 0.401 511 E N 0.604 120.815 120.200 0.019 0.000 2.021 511 E HA -0.321 4.029 4.350 0.001 0.000 0.200 511 E C 2.195 178.810 176.600 0.024 0.000 1.015 511 E CA 1.649 58.065 56.400 0.026 0.000 0.824 511 E CB -0.325 29.398 29.700 0.037 0.000 0.762 511 E HN 0.540 nan 8.360 nan 0.000 0.454 512 Q N 0.061 119.872 119.800 0.019 0.000 2.133 512 Q HA -0.198 4.143 4.340 0.001 0.000 0.208 512 Q C 2.349 178.356 176.000 0.012 0.000 0.991 512 Q CA 2.121 57.932 55.803 0.012 0.000 0.867 512 Q CB -0.351 28.390 28.738 0.005 0.000 0.911 512 Q HN 0.284 nan 8.270 nan 0.000 0.417 513 T N 1.227 115.787 114.554 0.011 0.000 2.674 513 T HA -0.136 4.215 4.350 0.001 0.000 0.265 513 T C 1.914 176.621 174.700 0.012 0.000 1.039 513 T CA 1.253 63.358 62.100 0.009 0.000 1.150 513 T CB -0.271 68.602 68.868 0.008 0.000 0.864 513 T HN 0.213 nan 8.240 nan 0.000 0.427 514 I N 1.171 121.750 120.570 0.014 0.000 2.163 514 I HA -0.202 3.969 4.170 0.001 0.000 0.243 514 I C 2.765 178.893 176.117 0.019 0.000 1.085 514 I CA 1.016 62.325 61.300 0.015 0.000 1.347 514 I CB -0.510 37.500 38.000 0.016 0.000 1.044 514 I HN 0.200 nan 8.210 nan 0.000 0.408 515 S N 0.833 116.547 115.700 0.024 0.000 2.359 515 S HA -0.240 4.231 4.470 0.001 0.000 0.223 515 S C 1.941 176.554 174.600 0.023 0.000 1.039 515 S CA 1.546 59.764 58.200 0.030 0.000 1.042 515 S CB -0.304 62.919 63.200 0.037 0.000 0.915 515 S HN 0.382 nan 8.310 nan 0.000 0.439 516 K N 1.186 121.596 120.400 0.016 0.000 2.074 516 K HA -0.098 4.222 4.320 0.001 0.000 0.209 516 K C 1.908 178.515 176.600 0.012 0.000 1.048 516 K CA 1.422 57.716 56.287 0.012 0.000 0.926 516 K CB -0.340 32.165 32.500 0.008 0.000 0.713 516 K HN 0.268 nan 8.250 nan 0.000 0.444 517 N N 1.215 119.922 118.700 0.012 0.000 2.104 517 N HA -0.160 4.581 4.740 0.001 0.000 0.190 517 N C 1.938 177.455 175.510 0.012 0.000 1.024 517 N CA 1.130 54.187 53.050 0.011 0.000 0.853 517 N CB -0.436 38.057 38.487 0.011 0.000 1.008 517 N HN 0.139 nan 8.380 nan 0.000 0.424 518 L N 0.578 121.810 121.223 0.015 0.000 1.943 518 L HA -0.176 4.164 4.340 0.001 0.000 0.215 518 L C 2.391 179.270 176.870 0.017 0.000 1.074 518 L CA 1.171 56.021 54.840 0.017 0.000 0.759 518 L CB -0.889 41.183 42.059 0.022 0.000 0.888 518 L HN -0.038 nan 8.230 nan 0.000 0.433 519 V N -0.725 119.201 119.914 0.019 0.000 2.324 519 V HA -0.317 3.804 4.120 0.001 0.000 0.250 519 V C 2.417 178.519 176.094 0.013 0.000 1.060 519 V CA 2.037 64.347 62.300 0.017 0.000 1.042 519 V CB -0.553 31.281 31.823 0.018 0.000 0.650 519 V HN 0.506 nan 8.190 nan 0.000 0.450 520 S N 0.214 115.921 115.700 0.011 0.000 2.805 520 S HA 0.074 4.545 4.470 0.001 0.000 0.230 520 S C 1.514 176.120 174.600 0.009 0.000 0.968 520 S CA 0.623 58.828 58.200 0.009 0.000 0.976 520 S CB -1.248 61.957 63.200 0.008 0.000 0.787 520 S HN 1.123 nan 8.310 nan 0.000 0.533 521 G N 2.086 110.892 108.800 0.010 0.000 2.361 521 G HA2 -0.298 3.662 3.960 0.001 0.000 0.294 521 G HA3 -0.298 3.662 3.960 0.001 0.000 0.294 521 G C 0.275 175.180 174.900 0.008 0.000 1.004 521 G CA 0.475 45.580 45.100 0.009 0.000 0.870 521 G HN 0.605 nan 8.290 nan 0.000 0.510 522 N N 0.417 119.122 118.700 0.009 0.000 2.714 522 N HA 0.158 4.899 4.740 0.001 0.000 0.298 522 N C 2.039 177.554 175.510 0.009 0.000 1.298 522 N CA -0.539 52.516 53.050 0.008 0.000 1.007 522 N CB -0.172 38.320 38.487 0.008 0.000 1.318 522 N HN 0.217 nan 8.380 nan 0.000 0.516 523 I N 1.067 121.642 120.570 0.008 0.000 2.182 523 I HA -0.409 3.762 4.170 0.001 0.000 0.248 523 I C 2.297 178.419 176.117 0.008 0.000 1.073 523 I CA 1.497 62.802 61.300 0.008 0.000 1.335 523 I CB -0.911 37.093 38.000 0.007 0.000 1.031 523 I HN 0.482 nan 8.210 nan 0.000 0.420 524 K N 0.474 120.878 120.400 0.008 0.000 2.009 524 K HA -0.193 4.128 4.320 0.001 0.000 0.210 524 K C 2.266 178.871 176.600 0.009 0.000 1.049 524 K CA 2.167 58.459 56.287 0.009 0.000 0.929 524 K CB -0.759 31.746 32.500 0.009 0.000 0.714 524 K HN 0.110 nan 8.250 nan 0.000 0.440 525 S N 0.199 115.904 115.700 0.009 0.000 2.428 525 S HA 0.031 4.502 4.470 0.001 0.000 0.230 525 S C 2.061 176.666 174.600 0.009 0.000 1.014 525 S CA 0.719 58.924 58.200 0.009 0.000 0.957 525 S CB -0.418 62.787 63.200 0.008 0.000 0.784 525 S HN 0.504 nan 8.310 nan 0.000 0.499 526 A N 0.841 123.667 122.820 0.009 0.000 1.908 526 A HA -0.051 4.269 4.320 0.001 0.000 0.218 526 A C 2.243 179.832 177.584 0.009 0.000 1.181 526 A CA 1.887 53.930 52.037 0.009 0.000 0.627 526 A CB -0.969 18.037 19.000 0.009 0.000 0.818 526 A HN 0.449 nan 8.150 nan 0.000 0.445 527 V N 0.299 120.218 119.914 0.009 0.000 2.427 527 V HA -0.251 3.870 4.120 0.001 0.000 0.248 527 V C 2.506 178.606 176.094 0.011 0.000 1.051 527 V CA 2.272 64.577 62.300 0.009 0.000 1.048 527 V CB -0.679 31.150 31.823 0.010 0.000 0.666 527 V HN 0.685 nan 8.190 nan 0.000 0.456 528 K N 0.523 120.930 120.400 0.011 0.000 1.985 528 K HA -0.227 4.093 4.320 0.001 0.000 0.210 528 K C 2.041 178.647 176.600 0.009 0.000 1.047 528 K CA 1.915 58.209 56.287 0.010 0.000 0.932 528 K CB -0.296 32.209 32.500 0.010 0.000 0.716 528 K HN 0.419 nan 8.250 nan 0.000 0.439 529 N N 0.581 119.287 118.700 0.009 0.000 2.272 529 N HA -0.108 4.632 4.740 0.001 0.000 0.185 529 N C 1.769 177.284 175.510 0.009 0.000 1.014 529 N CA 1.096 54.151 53.050 0.008 0.000 0.870 529 N CB -0.087 38.405 38.487 0.009 0.000 0.975 529 N HN 0.181 nan 8.380 nan 0.000 0.433 530 S N 1.062 116.768 115.700 0.010 0.000 2.335 530 S HA 0.104 4.575 4.470 0.001 0.000 0.217 530 S C 2.164 176.771 174.600 0.013 0.000 1.032 530 S CA 0.395 58.602 58.200 0.011 0.000 0.985 530 S CB -0.136 63.070 63.200 0.010 0.000 0.896 530 S HN 0.214 nan 8.310 nan 0.000 0.445 531 L N 1.424 122.655 121.223 0.013 0.000 2.079 531 L HA -0.104 4.236 4.340 0.001 0.000 0.210 531 L C 1.713 178.587 176.870 0.007 0.000 1.081 531 L CA 1.188 56.036 54.840 0.014 0.000 0.752 531 L CB -0.592 41.476 42.059 0.015 0.000 0.896 531 L HN 0.338 nan 8.230 nan 0.000 0.433 532 E N 0.608 120.811 120.200 0.006 0.000 2.405 532 E HA 0.030 4.381 4.350 0.001 0.000 0.194 532 E C -0.415 176.186 176.600 0.002 0.000 1.149 532 E CA -0.048 56.353 56.400 0.002 0.000 0.933 532 E CB -0.062 29.639 29.700 0.003 0.000 1.028 532 E HN 0.459 nan 8.360 nan 0.000 0.487 533 N N -0.120 118.583 118.700 0.004 0.000 2.961 533 N HA 0.047 4.788 4.740 0.001 0.000 0.245 533 N C -1.363 174.154 175.510 0.010 0.000 1.404 533 N CA -0.605 52.448 53.050 0.006 0.000 0.880 533 N CB 1.381 39.873 38.487 0.008 0.000 1.461 533 N HN -0.116 nan 8.380 nan 0.000 0.510 534 D N 1.184 121.592 120.400 0.013 0.000 2.885 534 D HA 0.293 4.934 4.640 0.001 0.000 0.234 534 D C -0.217 176.101 176.300 0.030 0.000 1.129 534 D CA 0.557 54.572 54.000 0.024 0.000 0.991 534 D CB -0.042 40.773 40.800 0.025 0.000 1.137 534 D HN 0.172 nan 8.370 nan 0.000 0.459 542 I N 1.724 122.281 120.570 -0.021 0.000 2.142 542 I HA -0.175 3.996 4.170 0.001 0.000 0.240 542 I C 2.618 178.729 176.117 -0.011 0.000 1.078 542 I CA 2.070 63.363 61.300 -0.011 0.000 1.343 542 I CB -0.345 37.652 38.000 -0.005 0.000 1.046 542 I HN 0.390 nan 8.210 nan 0.000 0.405 543 A N 0.243 123.055 122.820 -0.012 0.000 2.125 543 A HA -0.157 4.163 4.320 0.001 0.000 0.219 543 A C 2.077 179.652 177.584 -0.014 0.000 1.156 543 A CA 1.165 53.196 52.037 -0.010 0.000 0.671 543 A CB -0.567 18.428 19.000 -0.010 0.000 0.794 543 A HN 0.409 nan 8.150 nan 0.000 0.459 544 L N -1.282 119.928 121.223 -0.022 0.000 2.612 544 L HA 0.202 4.542 4.340 0.001 0.000 0.230 544 L C 0.576 177.436 176.870 -0.017 0.000 1.140 544 L CA 1.008 55.834 54.840 -0.024 0.000 0.896 544 L CB 0.073 42.110 42.059 -0.036 0.000 1.065 544 L HN 0.164 nan 8.230 nan 0.000 0.447 545 D N -2.075 118.318 120.400 -0.012 0.000 2.469 545 D HA 0.158 4.798 4.640 0.001 0.000 0.213 545 D C 0.981 177.279 176.300 -0.003 0.000 1.135 545 D CA 0.689 54.684 54.000 -0.007 0.000 0.834 545 D CB 0.657 41.453 40.800 -0.006 0.000 1.009 545 D HN 0.432 nan 8.370 nan 0.000 0.507 546 S N -1.070 114.628 115.700 -0.002 0.000 2.694 546 S HA 0.425 4.896 4.470 0.001 0.000 0.286 546 S C 0.786 175.387 174.600 0.001 0.000 1.080 546 S CA -0.468 57.733 58.200 0.001 0.000 0.953 546 S CB 1.313 64.514 63.200 0.002 0.000 1.313 546 S HN -0.076 nan 8.310 nan 0.000 0.555 547 N N 0.046 118.747 118.700 0.003 0.000 2.372 547 N HA 0.106 4.847 4.740 0.001 0.000 0.242 547 N C -0.373 175.141 175.510 0.006 0.000 1.124 547 N CA -0.135 52.917 53.050 0.004 0.000 0.824 547 N CB -0.709 37.780 38.487 0.004 0.000 1.468 547 N HN 0.657 nan 8.380 nan 0.000 0.470 548 N N 3.607 122.311 118.700 0.007 0.000 2.202 548 N HA -0.154 4.586 4.740 0.001 0.000 0.283 548 N C 1.061 176.577 175.510 0.011 0.000 1.391 548 N CA 0.422 53.477 53.050 0.009 0.000 0.910 548 N CB 0.652 39.145 38.487 0.009 0.000 1.267 548 N HN 0.356 nan 8.380 nan 0.000 0.493 549 E N 4.887 125.094 120.200 0.012 0.000 2.012 549 E HA -0.251 4.099 4.350 0.001 0.000 0.197 549 E C 1.324 177.936 176.600 0.021 0.000 1.007 549 E CA 1.066 57.476 56.400 0.016 0.000 0.816 549 E CB 0.066 29.775 29.700 0.015 0.000 0.762 549 E HN 0.623 nan 8.360 nan 0.000 0.451 550 R N 0.322 120.835 120.500 0.021 0.000 2.134 550 R HA -0.221 4.120 4.340 0.001 0.000 0.248 550 R C 2.700 179.016 176.300 0.027 0.000 1.143 550 R CA 1.861 57.976 56.100 0.025 0.000 0.957 550 R CB -0.745 29.568 30.300 0.021 0.000 0.867 550 R HN 0.378 nan 8.270 nan 0.000 0.441 551 L N 1.173 122.409 121.223 0.021 0.000 2.023 551 L HA -0.111 4.230 4.340 0.001 0.000 0.205 551 L C 2.317 179.200 176.870 0.021 0.000 1.073 551 L CA 1.460 56.313 54.840 0.020 0.000 0.745 551 L CB -0.234 41.834 42.059 0.015 0.000 0.900 551 L HN 0.028 nan 8.230 nan 0.000 0.435 552 K N -0.238 120.173 120.400 0.018 0.000 2.589 552 K HA -0.238 4.082 4.320 0.001 0.000 0.195 552 K C 1.536 178.152 176.600 0.027 0.000 1.040 552 K CA 1.511 57.807 56.287 0.016 0.000 0.950 552 K CB 0.136 32.642 32.500 0.011 0.000 0.781 552 K HN 0.554 nan 8.250 nan 0.000 0.486 553 E N -1.577 118.646 120.200 0.039 0.000 2.467 553 E HA 0.027 4.377 4.350 0.001 0.000 0.213 553 E C 1.354 178.000 176.600 0.077 0.000 0.823 553 E CA -0.008 56.429 56.400 0.063 0.000 1.233 553 E CB 0.160 29.898 29.700 0.062 0.000 1.233 553 E HN 0.125 nan 8.360 nan 0.000 0.585 554 S N -0.310 115.425 115.700 0.058 0.000 2.442 554 S HA -0.085 4.386 4.470 0.001 0.000 0.236 554 S C 1.726 176.363 174.600 0.062 0.000 1.007 554 S CA 1.139 59.375 58.200 0.061 0.000 0.965 554 S CB -0.028 63.197 63.200 0.042 0.000 0.773 554 S HN 0.214 nan 8.310 nan 0.000 0.504 555 V N 1.714 121.657 119.914 0.049 0.000 2.283 555 V HA -0.101 4.020 4.120 0.001 0.000 0.243 555 V C 2.437 178.557 176.094 0.043 0.000 1.039 555 V CA 1.624 63.945 62.300 0.036 0.000 1.016 555 V CB -0.550 31.279 31.823 0.009 0.000 0.650 555 V HN 0.439 nan 8.190 nan 0.000 0.449 556 K N 0.510 120.937 120.400 0.046 0.000 2.020 556 K HA -0.216 4.105 4.320 0.001 0.000 0.212 556 K C 2.024 178.703 176.600 0.131 0.000 1.050 556 K CA 1.807 58.109 56.287 0.025 0.000 0.929 556 K CB -0.512 32.102 32.500 0.189 0.000 0.714 556 K HN 0.427 nan 8.250 nan 0.000 0.443 557 N N 0.842 119.702 118.700 0.267 0.000 2.192 557 N HA -0.176 4.565 4.740 0.001 0.000 0.188 557 N C 1.733 177.362 175.510 0.199 0.000 1.013 557 N CA 1.379 54.624 53.050 0.324 0.000 0.863 557 N CB -0.182 38.437 38.487 0.220 0.000 0.990 557 N HN 0.257 nan 8.380 nan 0.000 0.430 558 A N 0.256 123.146 122.820 0.115 0.000 1.929 558 A HA -0.135 4.185 4.320 0.001 0.000 0.216 558 A C 2.091 179.703 177.584 0.047 0.000 1.176 558 A CA 0.682 52.757 52.037 0.062 0.000 0.628 558 A CB -0.714 18.316 19.000 0.051 0.000 0.816 558 A HN 0.366 nan 8.150 nan 0.000 0.444 559 Y N 0.031 120.278 120.300 -0.088 0.000 2.070 559 Y HA -0.230 4.321 4.550 0.001 0.000 0.279 559 Y C 1.923 177.795 175.900 -0.047 0.000 1.134 559 Y CA 1.902 59.939 58.100 -0.105 0.000 1.113 559 Y CB -0.857 37.362 38.460 -0.400 0.000 0.981 559 Y HN 0.282 nan 8.280 nan 0.000 0.487 560 F N 0.325 120.279 119.950 0.007 0.000 2.250 560 F HA -0.187 4.340 4.527 0.001 0.000 0.301 560 F C 2.599 178.272 175.800 -0.212 0.000 1.077 560 F CA 0.684 58.598 58.000 -0.142 0.000 1.348 560 F CB -0.796 38.269 39.000 0.107 0.000 1.040 560 F HN 0.208 nan 8.300 nan 0.000 0.509 561 A N 0.929 123.759 122.820 0.016 0.000 1.948 561 A HA -0.243 4.078 4.320 0.001 0.000 0.220 561 A C 1.946 179.429 177.584 -0.168 0.000 1.177 561 A CA 2.199 54.199 52.037 -0.061 0.000 0.636 561 A CB -0.594 18.386 19.000 -0.033 0.000 0.815 561 A HN 0.571 nan 8.150 nan 0.000 0.449 562 K N -3.643 116.574 120.400 -0.304 0.000 2.501 562 K HA 0.371 4.692 4.320 0.001 0.000 0.204 562 K C 0.353 176.583 176.600 -0.617 0.000 1.067 562 K CA -0.150 55.871 56.287 -0.443 0.000 1.060 562 K CB 0.047 32.234 32.500 -0.521 0.000 0.873 562 K HN 0.429 nan 8.250 nan 0.000 0.540 563 Y N -0.194 119.926 120.300 -0.301 0.000 2.652 563 Y HA 0.234 4.785 4.550 0.001 0.000 0.275 563 Y C 2.368 178.123 175.900 -0.242 0.000 1.133 563 Y CA -0.185 57.708 58.100 -0.345 0.000 1.246 563 Y CB 0.681 38.718 38.460 -0.705 0.000 1.334 563 Y HN 0.214 nan 8.280 nan 0.000 0.493 564 G N 0.193 108.954 108.800 -0.064 0.000 2.549 564 G HA2 -0.299 3.661 3.960 0.001 0.000 0.222 564 G HA3 -0.299 3.661 3.960 0.001 0.000 0.222 564 G C 1.544 176.426 174.900 -0.030 0.000 1.100 564 G CA 1.630 46.731 45.100 0.001 0.000 0.739 564 G HN 0.448 nan 8.290 nan 0.000 0.577 565 S N -1.016 114.654 115.700 -0.051 0.000 2.511 565 S HA 0.221 4.691 4.470 0.001 0.000 0.214 565 S C 1.489 176.082 174.600 -0.011 0.000 0.997 565 S CA 0.013 58.188 58.200 -0.042 0.000 0.908 565 S CB 0.269 63.430 63.200 -0.066 0.000 0.803 565 S HN 0.367 nan 8.310 nan 0.000 0.504 566 K N 1.283 121.691 120.400 0.015 0.000 2.399 566 K HA 0.366 4.687 4.320 0.001 0.000 0.204 566 K C -0.245 176.385 176.600 0.050 0.000 1.023 566 K CA -0.070 56.240 56.287 0.038 0.000 1.127 566 K CB 0.837 33.379 32.500 0.070 0.000 0.856 566 K HN 0.232 nan 8.250 nan 0.000 0.514 567 S N -0.706 115.021 115.700 0.045 0.000 2.582 567 S HA 0.148 4.618 4.470 0.001 0.000 0.287 567 S C 0.187 174.817 174.600 0.050 0.000 1.146 567 S CA -0.614 57.613 58.200 0.045 0.000 0.941 567 S CB 1.440 64.672 63.200 0.055 0.000 1.115 567 S HN 0.054 nan 8.310 nan 0.000 0.458 568 S N 3.045 118.766 115.700 0.034 0.000 2.382 568 S HA -0.084 4.387 4.470 0.001 0.000 0.228 568 S C 1.782 176.412 174.600 0.050 0.000 1.027 568 S CA 1.499 59.720 58.200 0.034 0.000 0.991 568 S CB -0.402 62.805 63.200 0.011 0.000 0.823 568 S HN 0.722 nan 8.310 nan 0.000 0.469 569 L N 1.295 122.544 121.223 0.043 0.000 2.093 569 L HA 0.010 4.351 4.340 0.001 0.000 0.208 569 L C 2.324 179.284 176.870 0.151 0.000 1.085 569 L CA 1.781 56.656 54.840 0.058 0.000 0.755 569 L CB -0.928 41.149 42.059 0.032 0.000 0.904 569 L HN 0.252 nan 8.230 nan 0.000 0.435 570 S N -0.443 115.368 115.700 0.185 0.000 2.356 570 S HA -0.257 4.214 4.470 0.001 0.000 0.223 570 S C 2.330 177.123 174.600 0.322 0.000 1.032 570 S CA 1.427 59.821 58.200 0.323 0.000 1.005 570 S CB -0.404 62.923 63.200 0.213 0.000 0.867 570 S HN 0.587 nan 8.310 nan 0.000 0.449 571 R N 0.051 120.659 120.500 0.180 0.000 2.152 571 R HA -0.017 4.323 4.340 0.001 0.000 0.232 571 R C 1.974 178.377 176.300 0.172 0.000 1.117 571 R CA 1.387 57.568 56.100 0.136 0.000 0.981 571 R CB -0.232 30.111 30.300 0.072 0.000 0.870 571 R HN 0.407 nan 8.270 nan 0.000 0.451 572 I N 0.842 121.514 120.570 0.170 0.000 2.353 572 I HA -0.204 3.967 4.170 0.001 0.000 0.248 572 I C 2.156 178.375 176.117 0.171 0.000 1.119 572 I CA 1.023 62.432 61.300 0.182 0.000 1.417 572 I CB -0.732 37.376 38.000 0.180 0.000 1.078 572 I HN 0.284 nan 8.210 nan 0.000 0.421 573 L N -0.560 120.794 121.223 0.219 0.000 2.046 573 L HA -0.282 4.059 4.340 0.001 0.000 0.208 573 L C 2.697 179.611 176.870 0.074 0.000 1.077 573 L CA 1.425 56.409 54.840 0.240 0.000 0.747 573 L CB -0.919 41.405 42.059 0.442 0.000 0.896 573 L HN 0.167 nan 8.230 nan 0.000 0.432 574 Y N 0.611 120.753 120.300 -0.263 0.000 2.151 574 Y HA -0.336 4.215 4.550 0.001 0.000 0.284 574 Y C 2.692 178.344 175.900 -0.413 0.000 1.166 574 Y CA 1.936 59.505 58.100 -0.885 0.000 1.163 574 Y CB -0.218 37.812 38.460 -0.718 0.000 0.974 574 Y HN 0.082 nan 8.280 nan 0.000 0.511 575 S N -0.191 115.391 115.700 -0.197 0.000 2.414 575 S HA -0.059 4.412 4.470 0.001 0.000 0.227 575 S C 1.844 176.331 174.600 -0.188 0.000 1.022 575 S CA 1.062 59.141 58.200 -0.203 0.000 0.958 575 S CB -0.160 63.020 63.200 -0.033 0.000 0.797 575 S HN 0.381 nan 8.310 nan 0.000 0.493 576 I N 1.203 121.710 120.570 -0.106 0.000 2.439 576 I HA -0.025 4.146 4.170 0.001 0.000 0.251 576 I C 2.482 178.538 176.117 -0.102 0.000 1.139 576 I CA 0.810 62.062 61.300 -0.081 0.000 1.438 576 I CB -1.463 36.536 38.000 -0.001 0.000 1.085 576 I HN 0.267 nan 8.210 nan 0.000 0.427 577 S N 1.083 116.710 115.700 -0.122 0.000 2.349 577 S HA -0.207 4.263 4.470 0.001 0.000 0.216 577 S C 1.832 176.335 174.600 -0.162 0.000 1.033 577 S CA 1.229 59.373 58.200 -0.094 0.000 1.021 577 S CB -0.188 62.983 63.200 -0.048 0.000 0.968 577 S HN 0.315 nan 8.310 nan 0.000 0.426 578 K N 0.935 121.147 120.400 -0.313 0.000 2.699 578 K HA 0.060 4.380 4.320 0.001 0.000 0.205 578 K C -0.587 175.883 176.600 -0.216 0.000 1.008 578 K CA 0.012 56.125 56.287 -0.289 0.000 1.100 578 K CB -0.363 31.852 32.500 -0.475 0.000 0.878 578 K HN 0.325 nan 8.250 nan 0.000 0.496 579 R N 1.262 121.652 120.500 -0.183 0.000 2.837 579 R HA -0.212 4.129 4.340 0.001 0.000 0.264 579 R C -1.126 175.067 176.300 -0.178 0.000 0.906 579 R CA 0.983 56.981 56.100 -0.170 0.000 0.711 579 R CB -1.378 28.844 30.300 -0.129 0.000 1.701 579 R HN 0.455 nan 8.270 nan 0.000 0.514 580 E N -0.846 119.239 120.200 -0.191 0.000 2.407 580 E HA 0.327 4.678 4.350 0.001 0.000 0.279 580 E C 0.144 176.666 176.600 -0.131 0.000 1.012 580 E CA -0.325 55.989 56.400 -0.144 0.000 0.800 580 E CB 1.882 31.513 29.700 -0.115 0.000 1.276 580 E HN 0.103 nan 8.360 nan 0.000 0.452 581 V N -2.917 116.953 119.914 -0.073 0.000 3.368 581 V HA 0.096 4.217 4.120 0.001 0.000 0.255 581 V C 1.083 177.181 176.094 0.005 0.000 1.466 581 V CA 0.212 62.482 62.300 -0.051 0.000 1.095 581 V CB 0.288 32.076 31.823 -0.059 0.000 0.899 581 V HN 0.584 nan 8.190 nan 0.000 0.440 582 D N 1.875 122.294 120.400 0.031 0.000 2.218 582 D HA -0.312 4.328 4.640 0.001 0.000 0.194 582 D C 1.649 177.973 176.300 0.040 0.000 1.007 582 D CA 2.653 56.678 54.000 0.042 0.000 0.879 582 D CB 0.000 40.827 40.800 0.044 0.000 0.918 582 D HN 0.691 nan 8.370 nan 0.000 0.449 583 D N -0.464 119.961 120.400 0.041 0.000 2.084 583 D HA -0.118 4.523 4.640 0.001 0.000 0.196 583 D C 2.096 178.432 176.300 0.060 0.000 0.985 583 D CA 0.583 54.617 54.000 0.057 0.000 0.826 583 D CB -0.026 40.822 40.800 0.080 0.000 0.978 583 D HN -0.033 nan 8.370 nan 0.000 0.456 584 L N 0.275 121.533 121.223 0.057 0.000 1.948 584 L HA -0.121 4.220 4.340 0.001 0.000 0.212 584 L C 2.735 179.642 176.870 0.062 0.000 1.074 584 L CA 1.084 55.968 54.840 0.074 0.000 0.753 584 L CB -1.231 40.856 42.059 0.048 0.000 0.888 584 L HN 0.030 nan 8.230 nan 0.000 0.432 585 V N -0.369 119.569 119.914 0.039 0.000 2.428 585 V HA -0.300 3.821 4.120 0.001 0.000 0.255 585 V C 2.483 178.605 176.094 0.045 0.000 1.080 585 V CA 2.056 64.382 62.300 0.043 0.000 1.083 585 V CB -0.564 31.283 31.823 0.040 0.000 0.665 585 V HN 0.510 nan 8.190 nan 0.000 0.461 586 E N -0.650 119.577 120.200 0.044 0.000 2.389 586 E HA 0.028 4.379 4.350 0.001 0.000 0.199 586 E C 1.633 178.256 176.600 0.040 0.000 0.978 586 E CA 0.568 56.992 56.400 0.039 0.000 0.912 586 E CB 0.155 29.877 29.700 0.036 0.000 0.907 586 E HN 0.628 nan 8.360 nan 0.000 0.494 587 N N -0.356 118.373 118.700 0.048 0.000 2.168 587 N HA 0.060 4.801 4.740 0.001 0.000 0.216 587 N C -0.313 175.231 175.510 0.057 0.000 1.259 587 N CA -0.249 52.829 53.050 0.047 0.000 0.902 587 N CB 0.817 39.330 38.487 0.043 0.000 1.079 587 N HN 0.119 nan 8.380 nan 0.000 0.507 588 L N 2.815 124.085 121.223 0.078 0.000 2.426 588 L HA 0.150 4.491 4.340 0.001 0.000 0.271 588 L C 0.528 177.449 176.870 0.085 0.000 1.169 588 L CA -0.042 54.857 54.840 0.098 0.000 0.836 588 L CB 0.267 42.421 42.059 0.158 0.000 1.112 588 L HN 0.027 nan 8.230 nan 0.000 0.465 589 D N 3.034 123.479 120.400 0.074 0.000 2.531 589 D HA -0.082 4.559 4.640 0.001 0.000 0.239 589 D C 1.246 177.589 176.300 0.071 0.000 1.144 589 D CA 0.160 54.197 54.000 0.060 0.000 0.869 589 D CB 1.176 42.008 40.800 0.054 0.000 1.160 589 D HN 0.510 nan 8.370 nan 0.000 0.484 590 V N 3.850 123.780 119.914 0.026 0.000 2.453 590 V HA -0.283 3.838 4.120 0.001 0.000 0.252 590 V C 2.444 178.564 176.094 0.043 0.000 1.068 590 V CA 1.855 64.140 62.300 -0.026 0.000 1.070 590 V CB -0.462 31.241 31.823 -0.200 0.000 0.664 590 V HN 0.546 nan 8.190 nan 0.000 0.461 591 S N -0.778 114.964 115.700 0.071 0.000 2.465 591 S HA -0.210 4.261 4.470 0.001 0.000 0.241 591 S C 1.583 176.302 174.600 0.198 0.000 1.000 591 S CA 1.233 59.528 58.200 0.157 0.000 0.964 591 S CB -0.255 63.019 63.200 0.123 0.000 0.763 591 S HN 0.662 nan 8.310 nan 0.000 0.512 592 Q N 0.652 120.557 119.800 0.175 0.000 2.302 592 Q HA 0.142 4.483 4.340 0.001 0.000 0.332 592 Q C 0.916 177.038 176.000 0.204 0.000 0.913 592 Q CA -0.524 55.375 55.803 0.160 0.000 1.098 592 Q CB -0.310 28.505 28.738 0.129 0.000 1.236 592 Q HN 0.685 nan 8.270 nan 0.000 0.436 593 W N 0.025 121.357 121.300 0.055 0.000 2.379 593 W HA -0.066 4.595 4.660 0.001 0.000 0.307 593 W C 0.395 176.933 176.519 0.032 0.000 1.200 593 W CA 0.813 58.166 57.345 0.014 0.000 1.297 593 W CB -0.501 28.920 29.460 -0.066 0.000 1.140 593 W HN 0.191 nan 8.180 nan 0.000 0.507 594 K N 0.134 119.855 120.400 -1.132 0.000 2.360 594 K HA -0.193 4.128 4.320 0.001 0.000 0.201 594 K C 1.830 178.225 176.600 -0.342 0.000 1.046 594 K CA 1.759 57.395 56.287 -1.085 0.000 0.940 594 K CB -0.554 31.238 32.500 -1.180 0.000 0.748 594 K HN 0.185 nan 8.250 nan 0.000 0.465 595 F N 0.766 120.619 119.950 -0.161 0.000 2.317 595 F HA 0.098 4.626 4.527 0.001 0.000 0.293 595 F C 1.608 177.411 175.800 0.005 0.000 1.085 595 F CA 0.475 58.497 58.000 0.037 0.000 1.390 595 F CB 0.066 39.102 39.000 0.060 0.000 1.077 595 F HN -0.178 nan 8.300 nan 0.000 0.517 596 I N -0.502 119.990 120.570 -0.130 0.000 2.830 596 I HA -0.190 3.981 4.170 0.001 0.000 0.263 596 I C 2.451 178.480 176.117 -0.146 0.000 1.230 596 I CA 1.095 62.292 61.300 -0.171 0.000 1.480 596 I CB -0.515 37.507 38.000 0.037 0.000 1.095 596 I HN 0.230 nan 8.210 nan 0.000 0.455 597 S N 0.697 116.320 115.700 -0.128 0.000 2.388 597 S HA -0.061 4.410 4.470 0.001 0.000 0.223 597 S C 2.067 176.585 174.600 -0.136 0.000 1.034 597 S CA 0.797 58.943 58.200 -0.090 0.000 0.963 597 S CB 0.090 63.229 63.200 -0.101 0.000 0.827 597 S HN 0.196 nan 8.310 nan 0.000 0.481 598 K N 1.588 121.877 120.400 -0.185 0.000 2.209 598 K HA 0.128 4.449 4.320 0.001 0.000 0.204 598 K C 2.042 178.533 176.600 -0.182 0.000 1.048 598 K CA 1.039 57.244 56.287 -0.137 0.000 0.940 598 K CB -0.696 31.790 32.500 -0.024 0.000 0.729 598 K HN 0.450 nan 8.250 nan 0.000 0.451 599 A N 0.676 123.309 122.820 -0.311 0.000 2.119 599 A HA -0.006 4.314 4.320 0.001 0.000 0.217 599 A C 2.049 179.506 177.584 -0.211 0.000 1.153 599 A CA 0.727 52.570 52.037 -0.324 0.000 0.692 599 A CB -0.316 18.395 19.000 -0.483 0.000 0.799 599 A HN 0.171 nan 8.150 nan 0.000 0.458 600 I N -1.302 119.190 120.570 -0.130 0.000 2.628 600 I HA -0.109 4.062 4.170 0.001 0.000 0.255 600 I C 2.237 178.357 176.117 0.004 0.000 1.119 600 I CA 0.455 61.738 61.300 -0.028 0.000 1.448 600 I CB -0.193 37.837 38.000 0.049 0.000 1.133 600 I HN 0.222 nan 8.210 nan 0.000 0.438 601 Q N 0.537 120.324 119.800 -0.021 0.000 2.297 601 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 601 Q C 1.620 177.604 176.000 -0.026 0.000 0.962 601 Q CA 1.259 57.060 55.803 -0.004 0.000 0.879 601 Q CB -0.479 28.247 28.738 -0.019 0.000 0.947 601 Q HN 0.481 nan 8.270 nan 0.000 0.462 602 N N 0.324 118.980 118.700 -0.073 0.000 2.251 602 N HA -0.099 4.641 4.740 0.001 0.000 0.181 602 N C 1.380 176.813 175.510 -0.129 0.000 1.019 602 N CA 0.387 53.385 53.050 -0.087 0.000 0.862 602 N CB 0.032 38.458 38.487 -0.101 0.000 0.992 602 N HN 0.106 nan 8.380 nan 0.000 0.429 603 L N -0.765 120.320 121.223 -0.231 0.000 2.446 603 L HA 0.252 4.593 4.340 0.001 0.000 0.219 603 L C -0.440 176.156 176.870 -0.457 0.000 1.116 603 L CA 0.916 55.514 54.840 -0.403 0.000 0.844 603 L CB -0.055 41.629 42.059 -0.626 0.000 0.970 603 L HN 0.197 nan 8.230 nan 0.000 0.457 604 Y N -0.215 120.065 120.300 -0.033 0.000 2.473 604 Y HA 0.336 4.887 4.550 0.001 0.000 0.345 604 Y C -1.634 174.253 175.900 -0.020 0.000 0.932 604 Y CA -1.427 56.658 58.100 -0.025 0.000 1.124 604 Y CB 0.386 38.832 38.460 -0.023 0.000 1.162 604 Y HN 0.075 nan 8.280 nan 0.000 0.629 605 P HA -0.093 nan 4.420 nan 0.000 0.227 605 P C 0.245 177.577 177.300 0.053 0.000 1.161 605 P CA 1.238 64.372 63.100 0.057 0.000 0.788 605 P CB 0.437 32.151 31.700 0.023 0.000 0.822 606 N N -0.194 118.544 118.700 0.063 0.000 2.389 606 N HA 0.089 4.830 4.740 0.001 0.000 0.260 606 N C -0.803 174.731 175.510 0.041 0.000 1.191 606 N CA -0.090 52.985 53.050 0.042 0.000 0.885 606 N CB -0.034 38.473 38.487 0.033 0.000 1.162 606 N HN -0.055 nan 8.380 nan 0.000 0.512 607 D N 0.593 121.022 120.400 0.048 0.000 2.752 607 D HA 0.140 4.780 4.640 0.001 0.000 0.242 607 D C 0.475 176.754 176.300 -0.035 0.000 1.295 607 D CA -0.531 53.468 54.000 -0.001 0.000 0.846 607 D CB 0.123 40.917 40.800 -0.010 0.000 1.454 607 D HN 0.104 nan 8.370 nan 0.000 0.535 608 I N 1.676 122.233 120.570 -0.022 0.000 2.264 608 I HA -0.181 3.990 4.170 0.001 0.000 0.248 608 I C 1.920 178.004 176.117 -0.054 0.000 1.111 608 I CA 1.666 62.951 61.300 -0.024 0.000 1.382 608 I CB 0.267 38.260 38.000 -0.012 0.000 1.060 608 I HN 0.399 nan 8.210 nan 0.000 0.418 609 A N 0.008 122.784 122.820 -0.073 0.000 1.908 609 A HA -0.307 4.013 4.320 0.001 0.000 0.218 609 A C 2.205 179.711 177.584 -0.129 0.000 1.181 609 A CA 2.101 54.088 52.037 -0.083 0.000 0.627 609 A CB -0.694 18.259 19.000 -0.078 0.000 0.818 609 A HN 0.573 nan 8.150 nan 0.000 0.445 610 Q N -0.211 119.454 119.800 -0.227 0.000 2.049 610 Q HA -0.103 4.238 4.340 0.001 0.000 0.198 610 Q C 2.190 178.001 176.000 -0.315 0.000 0.971 610 Q CA 1.814 57.382 55.803 -0.392 0.000 0.833 610 Q CB -0.351 27.901 28.738 -0.809 0.000 0.896 610 Q HN 0.632 nan 8.270 nan 0.000 0.434 611 R N -0.140 120.234 120.500 -0.209 0.000 2.112 611 R HA -0.209 4.131 4.340 0.001 0.000 0.242 611 R C 1.433 177.741 176.300 0.012 0.000 1.137 611 R CA 2.022 58.122 56.100 0.001 0.000 0.944 611 R CB -0.369 29.958 30.300 0.046 0.000 0.857 611 R HN 0.331 nan 8.270 nan 0.000 0.435 612 N N 0.806 119.500 118.700 -0.010 0.000 2.309 612 N HA -0.123 4.618 4.740 0.001 0.000 0.182 612 N C 0.621 176.141 175.510 0.015 0.000 1.018 612 N CA 0.631 53.690 53.050 0.015 0.000 0.876 612 N CB -0.243 38.249 38.487 0.008 0.000 0.972 612 N HN 0.455 nan 8.380 nan 0.000 0.434 617 K N 1.346 121.798 120.400 0.087 0.000 2.103 617 K HA -0.171 4.150 4.320 0.001 0.000 0.207 617 K C 2.051 178.681 176.600 0.050 0.000 1.048 617 K CA 1.811 58.137 56.287 0.065 0.000 0.930 617 K CB 0.164 32.693 32.500 0.048 0.000 0.716 617 K HN 0.171 nan 8.250 nan 0.000 0.444 618 L N 0.077 121.323 121.223 0.038 0.000 2.044 618 L HA 0.060 4.401 4.340 0.001 0.000 0.205 618 L C 2.129 178.961 176.870 -0.063 0.000 1.075 618 L CA 2.083 56.928 54.840 0.009 0.000 0.747 618 L CB -1.002 41.079 42.059 0.035 0.000 0.903 618 L HN 0.215 nan 8.230 nan 0.000 0.435 619 G N -0.630 108.096 108.800 -0.123 0.000 2.505 619 G HA2 -0.325 3.635 3.960 0.001 0.000 0.220 619 G HA3 -0.325 3.635 3.960 0.001 0.000 0.220 619 G C 1.257 175.999 174.900 -0.264 0.000 1.145 619 G CA 1.137 45.982 45.100 -0.426 0.000 0.761 619 G HN 0.480 nan 8.290 nan 0.000 0.571 620 D N 0.102 120.519 120.400 0.028 0.000 2.117 620 D HA -0.026 4.614 4.640 0.001 0.000 0.198 620 D C 1.772 178.079 176.300 0.011 0.000 0.982 620 D CA 0.352 54.410 54.000 0.096 0.000 0.828 620 D CB -0.088 40.781 40.800 0.115 0.000 0.967 620 D HN 0.269 nan 8.370 nan 0.000 0.464 624 E N 0.650 120.860 120.200 0.017 0.000 2.416 624 E HA 0.125 4.476 4.350 0.001 0.000 0.189 624 E C -0.376 176.242 176.600 0.030 0.000 1.091 624 E CA 0.335 56.750 56.400 0.025 0.000 0.889 624 E CB 0.058 29.773 29.700 0.025 0.000 1.015 624 E HN 0.209 nan 8.360 nan 0.000 0.479 625 N N -0.696 118.032 118.700 0.047 0.000 2.475 625 N HA 0.102 4.842 4.740 0.001 0.000 0.272 625 N C 0.185 175.804 175.510 0.183 0.000 1.482 625 N CA 0.573 53.674 53.050 0.084 0.000 0.863 625 N CB 1.396 39.913 38.487 0.049 0.000 1.400 625 N HN 0.237 nan 8.380 nan 0.000 0.489 626 G N 0.696 109.552 108.800 0.095 0.000 2.212 626 G HA2 -0.295 3.666 3.960 0.001 0.000 0.266 626 G HA3 -0.295 3.666 3.960 0.001 0.000 0.266 626 G C -0.117 174.733 174.900 -0.082 0.000 0.978 626 G CA 0.307 45.416 45.100 0.015 0.000 0.632 626 G HN 0.519 nan 8.290 nan 0.000 0.537 627 H N 0.205 119.210 119.070 -0.108 0.000 2.652 627 H HA 0.453 5.009 4.556 0.001 0.000 0.233 627 H C 1.542 176.753 175.328 -0.195 0.000 1.762 627 H CA -0.084 55.859 56.048 -0.176 0.000 1.285 627 H CB 0.633 30.227 29.762 -0.281 0.000 1.668 627 H HN 0.223 nan 8.280 nan 0.000 0.550 628 R N 1.002 121.463 120.500 -0.066 0.000 2.062 628 R HA -0.140 4.201 4.340 0.001 0.000 0.231 628 R C 1.538 177.790 176.300 -0.079 0.000 1.136 628 R CA 1.366 57.433 56.100 -0.054 0.000 0.948 628 R CB 0.175 30.467 30.300 -0.014 0.000 0.845 628 R HN 0.399 nan 8.270 nan 0.000 0.430 629 Q N 0.962 120.719 119.800 -0.072 0.000 2.135 629 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 629 Q C 1.364 177.299 176.000 -0.108 0.000 0.981 629 Q CA 2.086 57.857 55.803 -0.053 0.000 0.856 629 Q CB -0.190 28.532 28.738 -0.027 0.000 0.902 629 Q HN 0.369 nan 8.270 nan 0.000 0.425 630 D N -1.528 118.736 120.400 -0.228 0.000 2.213 630 D HA -0.059 4.582 4.640 0.001 0.000 0.205 630 D C 1.813 177.802 176.300 -0.518 0.000 0.961 630 D CA 1.160 54.886 54.000 -0.457 0.000 0.853 630 D CB -0.216 40.041 40.800 -0.906 0.000 0.967 630 D HN 0.361 nan 8.370 nan 0.000 0.496 631 S N 0.574 116.009 115.700 -0.441 0.000 2.419 631 S HA -0.084 4.387 4.470 0.001 0.000 0.233 631 S C 2.181 176.398 174.600 -0.637 0.000 1.016 631 S CA 0.521 58.379 58.200 -0.571 0.000 0.974 631 S CB -0.582 62.351 63.200 -0.444 0.000 0.786 631 S HN 0.221 nan 8.310 nan 0.000 0.492 632 L N 0.920 121.984 121.223 -0.266 0.000 2.109 632 L HA -0.054 4.287 4.340 0.001 0.000 0.207 632 L C 3.009 179.889 176.870 0.016 0.000 1.086 632 L CA 1.464 56.268 54.840 -0.059 0.000 0.760 632 L CB -1.458 40.561 42.059 -0.066 0.000 0.910 632 L HN 0.341 nan 8.230 nan 0.000 0.437 633 T N 0.796 115.347 114.554 -0.005 0.000 2.607 633 T HA -0.208 4.142 4.350 0.001 0.000 0.267 633 T C 2.008 176.758 174.700 0.082 0.000 1.049 633 T CA 1.503 63.673 62.100 0.117 0.000 1.162 633 T CB -0.379 68.550 68.868 0.101 0.000 0.863 633 T HN 0.172 nan 8.240 nan 0.000 0.424 634 L N -0.512 120.680 121.223 -0.053 0.000 2.013 634 L HA -0.194 4.147 4.340 0.001 0.000 0.212 634 L C 2.436 179.333 176.870 0.044 0.000 1.073 634 L CA 1.823 56.641 54.840 -0.035 0.000 0.753 634 L CB -0.766 41.180 42.059 -0.188 0.000 0.890 634 L HN 0.415 nan 8.230 nan 0.000 0.432 635 Y N -0.829 119.486 120.300 0.025 0.000 2.114 635 Y HA -0.324 4.227 4.550 0.001 0.000 0.284 635 Y C 2.536 178.470 175.900 0.056 0.000 1.143 635 Y CA 0.639 58.750 58.100 0.019 0.000 1.135 635 Y CB -0.311 38.136 38.460 -0.021 0.000 0.980 635 Y HN 0.121 nan 8.280 nan 0.000 0.499 636 L N 0.575 121.968 121.223 0.283 0.000 2.189 636 L HA -0.221 4.120 4.340 0.001 0.000 0.214 636 L C 2.022 178.968 176.870 0.126 0.000 1.097 636 L CA 1.979 56.947 54.840 0.214 0.000 0.764 636 L CB -0.645 41.576 42.059 0.270 0.000 0.900 636 L HN 0.145 nan 8.230 nan 0.000 0.436 637 A N -1.569 121.331 122.820 0.133 0.000 2.220 637 A HA 0.494 4.815 4.320 0.001 0.000 0.211 637 A C 2.120 179.749 177.584 0.076 0.000 1.176 637 A CA 0.574 52.668 52.037 0.095 0.000 0.834 637 A CB -0.464 18.592 19.000 0.094 0.000 0.868 637 A HN 0.453 nan 8.150 nan 0.000 0.488 638 A N -1.263 121.616 122.820 0.099 0.000 2.308 638 A HA 0.442 4.763 4.320 0.001 0.000 0.217 638 A C 1.649 179.262 177.584 0.049 0.000 1.216 638 A CA 0.907 52.992 52.037 0.081 0.000 0.864 638 A CB -0.827 18.248 19.000 0.125 0.000 0.902 638 A HN 1.668 nan 8.150 nan 0.000 0.499 639 G N -0.228 108.595 108.800 0.039 0.000 2.258 639 G HA2 -0.251 3.709 3.960 0.001 0.000 0.274 639 G HA3 -0.251 3.709 3.960 0.001 0.000 0.274 639 G C 0.408 175.300 174.900 -0.013 0.000 1.021 639 G CA 0.695 45.791 45.100 -0.006 0.000 0.798 639 G HN 1.024 nan 8.290 nan 0.000 0.507 640 S N -0.331 115.376 115.700 0.011 0.000 3.170 640 S HA 0.419 4.889 4.470 0.001 0.000 0.257 640 S C 1.535 176.099 174.600 -0.060 0.000 1.284 640 S CA -0.059 58.115 58.200 -0.042 0.000 0.973 640 S CB 0.235 63.387 63.200 -0.080 0.000 1.330 640 S HN 0.790 nan 8.310 nan 0.000 0.493 641 L N 3.763 124.972 121.223 -0.024 0.000 2.265 641 L HA -0.002 4.339 4.340 0.001 0.000 0.215 641 L C 1.638 178.517 176.870 0.015 0.000 1.117 641 L CA 1.882 56.743 54.840 0.035 0.000 0.782 641 L CB -0.319 41.745 42.059 0.009 0.000 0.914 641 L HN 0.529 nan 8.230 nan 0.000 0.441 642 D N -0.371 120.005 120.400 -0.042 0.000 2.117 642 D HA -0.172 4.469 4.640 0.001 0.000 0.197 642 D C 1.887 178.088 176.300 -0.165 0.000 0.987 642 D CA 0.971 54.936 54.000 -0.059 0.000 0.829 642 D CB 0.045 40.804 40.800 -0.068 0.000 0.961 642 D HN 0.350 nan 8.370 nan 0.000 0.460 643 K N 0.855 121.049 120.400 -0.344 0.000 2.025 643 K HA -0.037 4.284 4.320 0.001 0.000 0.207 643 K C 2.403 178.680 176.600 -0.539 0.000 1.049 643 K CA 0.321 56.231 56.287 -0.628 0.000 0.933 643 K CB -0.677 30.927 32.500 -1.493 0.000 0.714 643 K HN 0.088 nan 8.250 nan 0.000 0.438 644 V N 1.829 121.451 119.914 -0.488 0.000 2.295 644 V HA -0.251 3.870 4.120 0.001 0.000 0.246 644 V C 2.525 178.213 176.094 -0.675 0.000 1.049 644 V CA 1.953 63.840 62.300 -0.688 0.000 1.024 644 V CB -0.933 30.370 31.823 -0.867 0.000 0.648 644 V HN 0.271 nan 8.190 nan 0.000 0.447 645 A N 0.018 122.694 122.820 -0.240 0.000 1.841 645 A HA -0.265 4.056 4.320 0.001 0.000 0.216 645 A C 2.502 180.141 177.584 0.092 0.000 1.199 645 A CA 2.563 54.660 52.037 0.099 0.000 0.621 645 A CB -1.139 18.005 19.000 0.241 0.000 0.835 645 A HN 0.487 nan 8.150 nan 0.000 0.445 646 S N -0.172 115.527 115.700 -0.003 0.000 2.380 646 S HA -0.197 4.274 4.470 0.001 0.000 0.229 646 S C 1.821 176.445 174.600 0.039 0.000 1.043 646 S CA 1.639 59.843 58.200 0.008 0.000 1.038 646 S CB -0.513 62.658 63.200 -0.048 0.000 0.872 646 S HN 0.456 nan 8.310 nan 0.000 0.456 647 I N 0.252 120.808 120.570 -0.023 0.000 2.142 647 I HA -0.158 4.013 4.170 0.001 0.000 0.240 647 I C 2.112 178.367 176.117 0.231 0.000 1.078 647 I CA 1.158 62.483 61.300 0.042 0.000 1.343 647 I CB -1.553 36.414 38.000 -0.055 0.000 1.046 647 I HN 0.419 nan 8.210 nan 0.000 0.405 648 W N 1.093 122.452 121.300 0.099 0.000 2.364 648 W HA -0.104 4.557 4.660 0.001 0.000 0.281 648 W C 2.468 179.143 176.519 0.259 0.000 1.219 648 W CA 0.527 57.993 57.345 0.203 0.000 1.220 648 W CB -1.243 28.378 29.460 0.268 0.000 1.127 648 W HN 0.168 nan 8.180 nan 0.000 0.556 649 L N 0.458 121.906 121.223 0.376 0.000 2.418 649 L HA -0.097 4.243 4.340 0.001 0.000 0.218 649 L C 2.464 179.400 176.870 0.110 0.000 1.125 649 L CA 1.352 56.270 54.840 0.130 0.000 0.835 649 L CB -0.634 41.449 42.059 0.041 0.000 0.953 649 L HN -0.052 nan 8.230 nan 0.000 0.454 650 S N -1.310 114.477 115.700 0.145 0.000 2.470 650 S HA -0.036 4.435 4.470 0.001 0.000 0.222 650 S C 1.487 176.164 174.600 0.128 0.000 1.024 650 S CA 0.045 58.311 58.200 0.109 0.000 0.931 650 S CB -0.042 63.209 63.200 0.086 0.000 0.791 650 S HN 0.432 nan 8.310 nan 0.000 0.513 651 E N 0.194 120.497 120.200 0.171 0.000 2.502 651 E HA 0.121 4.472 4.350 0.001 0.000 0.194 651 E C 1.133 177.799 176.600 0.110 0.000 1.062 651 E CA -0.017 56.464 56.400 0.136 0.000 0.867 651 E CB -0.213 29.587 29.700 0.166 0.000 0.888 651 E HN 0.582 nan 8.360 nan 0.000 0.510 652 F N 2.543 122.477 119.950 -0.027 0.000 2.046 652 F HA -0.129 4.399 4.527 0.001 0.000 0.297 652 F C -0.953 174.798 175.800 -0.082 0.000 1.123 652 F CA 1.459 59.391 58.000 -0.113 0.000 1.199 652 F CB -1.111 37.749 39.000 -0.235 0.000 0.972 652 F HN -0.022 nan 8.300 nan 0.000 0.474 653 P HA -0.224 nan 4.420 nan 0.000 0.209 653 P C 1.352 178.580 177.300 -0.121 0.000 1.167 653 P CA 2.434 65.516 63.100 -0.030 0.000 0.941 653 P CB -0.173 31.555 31.700 0.048 0.000 0.787 654 D N -0.964 119.398 120.400 -0.064 0.000 2.149 654 D HA -0.182 4.459 4.640 0.001 0.000 0.194 654 D C 1.910 178.143 176.300 -0.111 0.000 1.001 654 D CA 1.193 55.153 54.000 -0.067 0.000 0.849 654 D CB -0.694 40.088 40.800 -0.031 0.000 0.939 654 D HN 0.035 nan 8.370 nan 0.000 0.449 655 L N 1.012 122.144 121.223 -0.152 0.000 2.265 655 L HA -0.136 4.205 4.340 0.001 0.000 0.215 655 L C 2.139 178.864 176.870 -0.241 0.000 1.117 655 L CA 1.437 56.171 54.840 -0.177 0.000 0.782 655 L CB -0.284 41.666 42.059 -0.182 0.000 0.914 655 L HN 0.013 nan 8.230 nan 0.000 0.441 656 E N -1.169 118.830 120.200 -0.335 0.000 2.230 656 E HA -0.168 4.182 4.350 0.001 0.000 0.192 656 E C 1.320 177.817 176.600 -0.172 0.000 0.987 656 E CA 0.897 57.105 56.400 -0.319 0.000 0.841 656 E CB 0.148 29.585 29.700 -0.439 0.000 0.783 656 E HN 0.493 nan 8.360 nan 0.000 0.481 657 D N 0.406 120.726 120.400 -0.133 0.000 2.194 657 D HA -0.061 4.579 4.640 0.001 0.000 0.204 657 D C 1.534 177.793 176.300 -0.068 0.000 0.964 657 D CA 0.783 54.735 54.000 -0.080 0.000 0.846 657 D CB 0.144 40.908 40.800 -0.059 0.000 0.962 657 D HN 0.054 nan 8.370 nan 0.000 0.490 658 K N -0.023 120.331 120.400 -0.076 0.000 2.211 658 K HA -0.020 4.300 4.320 0.001 0.000 0.203 658 K C 1.872 178.436 176.600 -0.060 0.000 1.050 658 K CA 0.526 56.777 56.287 -0.060 0.000 0.945 658 K CB 0.052 32.517 32.500 -0.058 0.000 0.732 658 K HN 0.193 nan 8.250 nan 0.000 0.451 659 L N 0.550 121.727 121.223 -0.078 0.000 2.068 659 L HA -0.138 4.203 4.340 0.001 0.000 0.204 659 L C 2.402 179.239 176.870 -0.056 0.000 1.076 659 L CA 0.887 55.683 54.840 -0.072 0.000 0.753 659 L CB -0.293 41.708 42.059 -0.096 0.000 0.910 659 L HN 0.006 nan 8.230 nan 0.000 0.439 660 K N 1.068 121.434 120.400 -0.056 0.000 2.113 660 K HA -0.206 4.115 4.320 0.001 0.000 0.208 660 K C 1.913 178.495 176.600 -0.029 0.000 1.047 660 K CA 1.677 57.941 56.287 -0.038 0.000 0.928 660 K CB -0.076 32.403 32.500 -0.035 0.000 0.716 660 K HN 0.135 nan 8.250 nan 0.000 0.446 661 K N 0.203 120.585 120.400 -0.031 0.000 2.217 661 K HA -0.074 4.247 4.320 0.001 0.000 0.202 661 K C 0.980 177.567 176.600 -0.023 0.000 1.051 661 K CA 0.979 57.252 56.287 -0.024 0.000 0.952 661 K CB -0.032 32.454 32.500 -0.024 0.000 0.736 661 K HN 0.187 nan 8.250 nan 0.000 0.453 662 D N 1.875 122.258 120.400 -0.028 0.000 2.490 662 D HA -0.063 4.578 4.640 0.001 0.000 0.255 662 D C -0.627 175.660 176.300 -0.021 0.000 1.248 662 D CA 0.245 54.230 54.000 -0.026 0.000 0.887 662 D CB -0.481 40.300 40.800 -0.032 0.000 0.978 662 D HN 0.115 nan 8.370 nan 0.000 0.491 663 N N 1.101 119.791 118.700 -0.017 0.000 2.726 663 N HA -0.191 4.549 4.740 0.001 0.000 0.253 663 N C -0.808 174.695 175.510 -0.011 0.000 1.059 663 N CA 0.731 53.774 53.050 -0.012 0.000 0.701 663 N CB -1.018 37.463 38.487 -0.010 0.000 0.899 663 N HN 0.491 nan 8.380 nan 0.000 0.548 664 K N 0.086 120.479 120.400 -0.012 0.000 2.427 664 K HA 0.360 4.680 4.320 0.001 0.000 0.252 664 K C 0.550 177.150 176.600 0.001 0.000 0.931 664 K CA -0.706 55.575 56.287 -0.009 0.000 0.793 664 K CB 1.783 34.267 32.500 -0.026 0.000 1.211 664 K HN 0.213 nan 8.250 nan 0.000 0.426 665 T N -0.866 113.700 114.554 0.020 0.000 2.748 665 T HA 0.091 4.442 4.350 0.001 0.000 0.304 665 T C 1.694 176.421 174.700 0.044 0.000 1.041 665 T CA -0.630 61.493 62.100 0.039 0.000 1.033 665 T CB 0.350 69.259 68.868 0.069 0.000 0.995 665 T HN 0.355 nan 8.240 nan 0.000 0.536 666 I N 0.154 120.756 120.570 0.054 0.000 2.248 666 I HA -0.134 4.037 4.170 0.001 0.000 0.248 666 I C 2.155 178.330 176.117 0.097 0.000 1.107 666 I CA 1.834 63.167 61.300 0.054 0.000 1.373 666 I CB -1.497 36.529 38.000 0.042 0.000 1.055 666 I HN 0.790 nan 8.210 nan 0.000 0.418 667 Y N 1.982 122.288 120.300 0.010 0.000 2.220 667 Y HA -0.146 4.405 4.550 0.001 0.000 0.291 667 Y C 2.518 178.453 175.900 0.059 0.000 1.129 667 Y CA 1.501 59.624 58.100 0.038 0.000 1.161 667 Y CB -0.219 38.242 38.460 0.001 0.000 0.997 667 Y HN 0.224 nan 8.280 nan 0.000 0.522 668 E N 0.016 120.192 120.200 -0.041 0.000 2.118 668 E HA -0.211 4.139 4.350 0.001 0.000 0.195 668 E C 2.296 178.808 176.600 -0.145 0.000 0.992 668 E CA 1.045 57.372 56.400 -0.121 0.000 0.804 668 E CB -0.271 29.420 29.700 -0.015 0.000 0.741 668 E HN 0.569 nan 8.360 nan 0.000 0.458 669 A N 0.898 123.667 122.820 -0.086 0.000 1.872 669 A HA -0.201 4.120 4.320 0.001 0.000 0.214 669 A C 1.944 179.464 177.584 -0.107 0.000 1.187 669 A CA 1.757 53.741 52.037 -0.089 0.000 0.614 669 A CB -0.671 18.294 19.000 -0.058 0.000 0.826 669 A HN 0.291 nan 8.150 nan 0.000 0.442 670 H N 0.249 119.217 119.070 -0.170 0.000 2.267 670 H HA -0.135 4.422 4.556 0.001 0.000 0.297 670 H C 2.505 177.732 175.328 -0.168 0.000 1.080 670 H CA 2.459 58.425 56.048 -0.136 0.000 1.278 670 H CB -0.397 29.309 29.762 -0.093 0.000 1.365 670 H HN 0.409 nan 8.280 nan 0.000 0.489 671 S N -0.617 114.865 115.700 -0.363 0.000 2.359 671 S HA -0.266 4.204 4.470 0.001 0.000 0.222 671 S C 2.223 176.688 174.600 -0.225 0.000 1.038 671 S CA 1.871 59.844 58.200 -0.379 0.000 1.051 671 S CB -0.525 62.328 63.200 -0.579 0.000 0.944 671 S HN 0.583 nan 8.310 nan 0.000 0.433 672 E N 1.025 121.105 120.200 -0.201 0.000 2.033 672 E HA -0.113 4.238 4.350 0.001 0.000 0.199 672 E C 1.351 177.880 176.600 -0.118 0.000 1.011 672 E CA 1.240 57.562 56.400 -0.131 0.000 0.815 672 E CB -0.992 28.637 29.700 -0.119 0.000 0.755 672 E HN 0.615 nan 8.360 nan 0.000 0.451 676 E N 1.191 121.397 120.200 0.010 0.000 2.114 676 E HA -0.166 4.185 4.350 0.001 0.000 0.199 676 E C 1.808 178.489 176.600 0.134 0.000 1.008 676 E CA 1.637 58.101 56.400 0.107 0.000 0.810 676 E CB -0.280 29.476 29.700 0.094 0.000 0.739 676 E HN 0.486 nan 8.360 nan 0.000 0.456 677 F N 1.342 121.253 119.950 -0.065 0.000 2.051 677 F HA -0.234 4.294 4.527 0.001 0.000 0.296 677 F C 2.302 178.036 175.800 -0.110 0.000 1.122 677 F CA 1.511 59.453 58.000 -0.096 0.000 1.201 677 F CB -0.420 38.588 39.000 0.012 0.000 0.978 677 F HN -0.035 nan 8.300 nan 0.000 0.472 678 I N 1.047 121.508 120.570 -0.181 0.000 2.151 678 I HA -0.304 3.867 4.170 0.001 0.000 0.243 678 I C 2.324 178.351 176.117 -0.149 0.000 1.080 678 I CA 1.775 62.832 61.300 -0.404 0.000 1.339 678 I CB -1.565 35.843 38.000 -0.987 0.000 1.039 678 I HN 0.375 nan 8.210 nan 0.000 0.409 679 E N 0.163 120.328 120.200 -0.058 0.000 2.038 679 E HA -0.249 4.102 4.350 0.001 0.000 0.195 679 E C 2.352 179.080 176.600 0.213 0.000 1.000 679 E CA 0.995 57.508 56.400 0.189 0.000 0.803 679 E CB -0.291 29.577 29.700 0.281 0.000 0.750 679 E HN 0.373 nan 8.360 nan 0.000 0.448 680 R N 0.298 120.831 120.500 0.055 0.000 2.096 680 R HA -0.196 4.145 4.340 0.001 0.000 0.240 680 R C 2.266 178.416 176.300 -0.250 0.000 1.139 680 R CA 1.500 57.304 56.100 -0.494 0.000 0.952 680 R CB -0.361 29.383 30.300 -0.927 0.000 0.854 680 R HN 0.181 nan 8.270 nan 0.000 0.436 681 F N 1.067 120.830 119.950 -0.311 0.000 2.234 681 F HA -0.145 4.382 4.527 0.001 0.000 0.299 681 F C 2.085 177.962 175.800 0.129 0.000 1.087 681 F CA 1.734 59.724 58.000 -0.017 0.000 1.340 681 F CB -0.247 38.628 39.000 -0.209 0.000 1.031 681 F HN -0.035 nan 8.300 nan 0.000 0.500 682 T N 0.035 114.695 114.554 0.177 0.000 2.668 682 T HA -0.160 4.191 4.350 0.001 0.000 0.262 682 T C 2.172 176.849 174.700 -0.037 0.000 1.045 682 T CA 1.849 64.042 62.100 0.154 0.000 1.152 682 T CB -0.750 68.312 68.868 0.323 0.000 0.864 682 T HN 0.089 nan 8.240 nan 0.000 0.419 683 V N 1.253 121.138 119.914 -0.049 0.000 2.332 683 V HA -0.158 3.963 4.120 0.001 0.000 0.248 683 V C 2.055 178.070 176.094 -0.131 0.000 1.055 683 V CA 1.765 63.875 62.300 -0.317 0.000 1.038 683 V CB -0.811 30.952 31.823 -0.099 0.000 0.651 683 V HN 0.399 nan 8.190 nan 0.000 0.450 684 F N 1.125 120.947 119.950 -0.213 0.000 2.102 684 F HA -0.175 4.353 4.527 0.001 0.000 0.298 684 F C 2.713 178.402 175.800 -0.185 0.000 1.105 684 F CA 1.837 59.735 58.000 -0.170 0.000 1.239 684 F CB -0.541 38.418 39.000 -0.068 0.000 0.991 684 F HN 0.101 nan 8.300 nan 0.000 0.474 685 S N -0.197 115.279 115.700 -0.374 0.000 2.469 685 S HA -0.239 4.232 4.470 0.001 0.000 0.238 685 S C 1.779 176.161 174.600 -0.365 0.000 0.998 685 S CA 1.391 59.298 58.200 -0.489 0.000 0.957 685 S CB -0.912 61.947 63.200 -0.567 0.000 0.764 685 S HN 0.616 nan 8.310 nan 0.000 0.514 686 N N -0.636 117.874 118.700 -0.316 0.000 2.494 686 N HA 0.101 4.842 4.740 0.001 0.000 0.182 686 N C 0.666 175.844 175.510 -0.553 0.000 1.076 686 N CA 0.911 53.722 53.050 -0.399 0.000 0.908 686 N CB -0.110 38.012 38.487 -0.609 0.000 0.967 686 N HN 0.420 nan 8.380 nan 0.000 0.449 687 F N -0.522 119.162 119.950 -0.442 0.000 2.706 687 F HA 0.425 4.953 4.527 0.001 0.000 0.308 687 F C 0.656 176.219 175.800 -0.395 0.000 1.095 687 F CA -0.462 57.313 58.000 -0.376 0.000 1.244 687 F CB 0.394 39.165 39.000 -0.381 0.000 1.063 687 F HN -0.036 nan 8.300 nan 0.000 0.582 688 I N 0.178 120.530 120.570 -0.364 0.000 2.793 688 I HA 0.296 4.467 4.170 0.001 0.000 0.313 688 I C -0.036 175.946 176.117 -0.226 0.000 0.998 688 I CA -0.782 60.312 61.300 -0.344 0.000 1.140 688 I CB 1.137 38.804 38.000 -0.554 0.000 1.327 688 I HN -0.127 nan 8.210 nan 0.000 0.491 689 N N 4.681 123.290 118.700 -0.153 0.000 3.303 689 N HA 0.161 4.902 4.740 0.001 0.000 0.304 689 N C -0.023 175.427 175.510 -0.100 0.000 1.302 689 N CA -0.064 52.921 53.050 -0.107 0.000 1.213 689 N CB 0.262 38.709 38.487 -0.068 0.000 1.481 689 N HN 0.709 nan 8.380 nan 0.000 0.546 695 N N 2.697 121.379 118.700 -0.030 0.000 2.299 695 N HA 0.090 4.831 4.740 0.001 0.000 0.246 695 N C -0.324 175.174 175.510 -0.022 0.000 1.254 695 N CA -0.396 52.639 53.050 -0.025 0.000 0.879 695 N CB 0.419 38.895 38.487 -0.018 0.000 1.214 695 N HN 0.479 nan 8.380 nan 0.000 0.510 696 N N 1.382 120.067 118.700 -0.025 0.000 2.444 696 N HA 0.127 4.867 4.740 0.001 0.000 0.262 696 N C 0.208 175.704 175.510 -0.022 0.000 0.974 696 N CA -0.009 53.030 53.050 -0.019 0.000 0.933 696 N CB 1.250 39.733 38.487 -0.007 0.000 1.137 696 N HN 0.210 nan 8.380 nan 0.000 0.498 697 E N 2.179 122.368 120.200 -0.018 0.000 2.021 697 E HA -0.314 4.036 4.350 0.001 0.000 0.200 697 E C 1.263 177.852 176.600 -0.018 0.000 1.015 697 E CA 1.634 58.025 56.400 -0.016 0.000 0.824 697 E CB 0.055 29.747 29.700 -0.014 0.000 0.762 697 E HN 0.703 nan 8.360 nan 0.000 0.454 698 Q N 0.518 120.299 119.800 -0.030 0.000 2.112 698 Q HA -0.231 4.110 4.340 0.001 0.000 0.206 698 Q C 2.353 178.321 176.000 -0.053 0.000 0.987 698 Q CA 1.325 57.093 55.803 -0.059 0.000 0.858 698 Q CB -0.136 28.552 28.738 -0.083 0.000 0.905 698 Q HN 0.192 nan 8.270 nan 0.000 0.420 699 L N 0.599 121.813 121.223 -0.016 0.000 2.012 699 L HA -0.226 4.115 4.340 0.001 0.000 0.210 699 L C 2.092 179.069 176.870 0.179 0.000 1.073 699 L CA 1.598 56.475 54.840 0.061 0.000 0.748 699 L CB -0.600 41.466 42.059 0.012 0.000 0.891 699 L HN 0.330 nan 8.230 nan 0.000 0.431 700 I N -0.056 120.547 120.570 0.055 0.000 2.113 700 I HA -0.296 3.875 4.170 0.001 0.000 0.238 700 I C 2.725 178.929 176.117 0.145 0.000 1.070 700 I CA 1.581 62.919 61.300 0.064 0.000 1.332 700 I CB -1.852 36.148 38.000 0.000 0.000 1.044 700 I HN 0.371 nan 8.210 nan 0.000 0.402 701 A N 1.016 123.876 122.820 0.067 0.000 1.903 701 A HA -0.275 4.046 4.320 0.001 0.000 0.219 701 A C 2.304 179.922 177.584 0.056 0.000 1.191 701 A CA 2.200 54.266 52.037 0.047 0.000 0.638 701 A CB -0.742 18.258 19.000 -0.001 0.000 0.823 701 A HN 0.442 nan 8.150 nan 0.000 0.451 702 K N -1.991 118.414 120.400 0.008 0.000 2.283 702 K HA -0.029 4.292 4.320 0.001 0.000 0.202 702 K C 1.562 178.184 176.600 0.036 0.000 1.048 702 K CA 1.065 57.309 56.287 -0.071 0.000 0.948 702 K CB -0.235 32.070 32.500 -0.326 0.000 0.742 702 K HN 0.505 nan 8.250 nan 0.000 0.458 703 F N 1.242 121.203 119.950 0.019 0.000 2.163 703 F HA -0.071 4.457 4.527 0.001 0.000 0.297 703 F C 1.969 177.845 175.800 0.126 0.000 1.094 703 F CA 1.000 59.063 58.000 0.106 0.000 1.290 703 F CB -0.211 38.867 39.000 0.130 0.000 1.017 703 F HN -0.117 nan 8.300 nan 0.000 0.483 704 L N -0.322 121.065 121.223 0.273 0.000 2.042 704 L HA -0.251 4.090 4.340 0.001 0.000 0.210 704 L C 2.271 179.218 176.870 0.128 0.000 1.076 704 L CA 1.556 56.503 54.840 0.178 0.000 0.749 704 L CB -0.741 41.394 42.059 0.127 0.000 0.893 704 L HN 0.191 nan 8.230 nan 0.000 0.432 705 E N -0.411 119.858 120.200 0.116 0.000 2.085 705 E HA -0.261 4.089 4.350 0.001 0.000 0.194 705 E C 2.024 178.687 176.600 0.106 0.000 0.994 705 E CA 1.385 57.854 56.400 0.115 0.000 0.801 705 E CB -0.163 29.611 29.700 0.125 0.000 0.743 705 E HN 0.376 nan 8.360 nan 0.000 0.453 706 F N 1.411 121.305 119.950 -0.094 0.000 2.293 706 F HA -0.146 4.382 4.527 0.001 0.000 0.300 706 F C 1.847 177.552 175.800 -0.158 0.000 1.086 706 F CA 0.703 58.594 58.000 -0.182 0.000 1.375 706 F CB 0.072 38.866 39.000 -0.343 0.000 1.045 706 F HN -0.065 nan 8.300 nan 0.000 0.516 707 I N 0.629 121.130 120.570 -0.116 0.000 2.179 707 I HA -0.322 3.849 4.170 0.001 0.000 0.242 707 I C 2.040 178.056 176.117 -0.169 0.000 1.088 707 I CA 1.245 62.458 61.300 -0.146 0.000 1.357 707 I CB -1.624 36.408 38.000 0.054 0.000 1.051 707 I HN 0.205 nan 8.210 nan 0.000 0.409 708 N N 1.159 119.821 118.700 -0.063 0.000 2.166 708 N HA -0.127 4.614 4.740 0.001 0.000 0.186 708 N C 2.027 177.479 175.510 -0.096 0.000 1.019 708 N CA 1.100 54.136 53.050 -0.023 0.000 0.856 708 N CB -0.339 38.174 38.487 0.043 0.000 0.993 708 N HN 0.380 nan 8.380 nan 0.000 0.426 709 L N 0.601 121.737 121.223 -0.145 0.000 2.201 709 L HA -0.079 4.262 4.340 0.001 0.000 0.212 709 L C 2.099 178.782 176.870 -0.311 0.000 1.105 709 L CA 0.873 55.621 54.840 -0.154 0.000 0.775 709 L CB -0.639 41.344 42.059 -0.128 0.000 0.913 709 L HN 0.141 nan 8.230 nan 0.000 0.440 710 T N -1.032 113.223 114.554 -0.499 0.000 2.698 710 T HA -0.157 4.194 4.350 0.001 0.000 0.260 710 T C 2.009 176.460 174.700 -0.415 0.000 1.044 710 T CA 1.931 63.711 62.100 -0.533 0.000 1.149 710 T CB -0.458 68.019 68.868 -0.651 0.000 0.864 710 T HN 0.517 nan 8.240 nan 0.000 0.419 711 T N 1.977 116.288 114.554 -0.404 0.000 2.759 711 T HA -0.165 4.186 4.350 0.001 0.000 0.269 711 T C 2.210 176.563 174.700 -0.578 0.000 1.042 711 T CA 1.694 63.421 62.100 -0.622 0.000 1.140 711 T CB -0.898 67.695 68.868 -0.457 0.000 0.864 711 T HN 0.475 nan 8.240 nan 0.000 0.455 712 S N 1.893 117.391 115.700 -0.336 0.000 2.493 712 S HA -0.128 4.343 4.470 0.001 0.000 0.243 712 S C 2.039 176.503 174.600 -0.226 0.000 0.991 712 S CA 1.343 59.394 58.200 -0.249 0.000 0.957 712 S CB -1.273 61.832 63.200 -0.158 0.000 0.756 712 S HN 0.867 nan 8.310 nan 0.000 0.521 713 T N -3.816 110.583 114.554 -0.258 0.000 3.044 713 T HA 0.524 4.875 4.350 0.001 0.000 0.250 713 T C 1.657 176.242 174.700 -0.192 0.000 1.081 713 T CA 0.734 62.724 62.100 -0.183 0.000 1.040 713 T CB -0.085 68.685 68.868 -0.163 0.000 0.962 713 T HN 1.148 nan 8.240 nan 0.000 0.506 714 G N 1.766 110.357 108.800 -0.348 0.000 2.213 714 G HA2 -0.259 3.702 3.960 0.001 0.000 0.236 714 G HA3 -0.259 3.702 3.960 0.001 0.000 0.236 714 G C 0.193 174.924 174.900 -0.282 0.000 0.991 714 G CA -0.035 44.882 45.100 -0.304 0.000 0.629 714 G HN 0.654 nan 8.290 nan 0.000 0.517 715 N N 0.946 119.479 118.700 -0.279 0.000 2.671 715 N HA 0.324 5.064 4.740 0.001 0.000 0.274 715 N C 0.999 176.412 175.510 -0.161 0.000 1.188 715 N CA -0.236 52.740 53.050 -0.123 0.000 1.065 715 N CB -0.481 37.952 38.487 -0.089 0.000 1.415 715 N HN 0.226 nan 8.380 nan 0.000 0.511 716 F N 0.649 120.590 119.950 -0.015 0.000 2.502 716 F HA 0.032 4.559 4.527 0.001 0.000 0.298 716 F C 2.214 178.050 175.800 0.061 0.000 1.111 716 F CA 0.375 58.388 58.000 0.021 0.000 1.445 716 F CB 0.145 39.162 39.000 0.027 0.000 1.081 716 F HN 0.433 nan 8.300 nan 0.000 0.558 717 E N 0.330 120.663 120.200 0.222 0.000 2.107 717 E HA -0.180 4.171 4.350 0.001 0.000 0.191 717 E C 2.108 178.809 176.600 0.169 0.000 0.982 717 E CA 0.645 57.147 56.400 0.170 0.000 0.809 717 E CB -0.081 29.696 29.700 0.129 0.000 0.756 717 E HN 0.324 nan 8.360 nan 0.000 0.459 718 L N 0.242 121.563 121.223 0.162 0.000 2.131 718 L HA 0.084 4.425 4.340 0.001 0.000 0.206 718 L C 2.117 179.185 176.870 0.330 0.000 1.087 718 L CA 1.718 56.709 54.840 0.251 0.000 0.767 718 L CB -0.481 41.704 42.059 0.209 0.000 0.917 718 L HN 0.109 nan 8.230 nan 0.000 0.441 719 A N -1.112 121.809 122.820 0.169 0.000 1.883 719 A HA -0.233 4.088 4.320 0.001 0.000 0.217 719 A C 2.251 179.991 177.584 0.259 0.000 1.186 719 A CA 2.519 54.649 52.037 0.155 0.000 0.624 719 A CB -1.298 17.727 19.000 0.042 0.000 0.822 719 A HN 0.499 nan 8.150 nan 0.000 0.444 720 T N -0.578 114.116 114.554 0.234 0.000 2.746 720 T HA -0.133 4.218 4.350 0.001 0.000 0.267 720 T C 1.840 176.667 174.700 0.212 0.000 1.039 720 T CA 1.616 63.842 62.100 0.210 0.000 1.142 720 T CB -0.288 68.686 68.868 0.178 0.000 0.866 720 T HN 0.551 nan 8.240 nan 0.000 0.444 721 E N 0.736 121.069 120.200 0.222 0.000 2.048 721 E HA -0.141 4.210 4.350 0.001 0.000 0.202 721 E C 1.688 178.378 176.600 0.150 0.000 1.021 721 E CA 1.585 58.079 56.400 0.156 0.000 0.825 721 E CB -0.492 29.300 29.700 0.154 0.000 0.756 721 E HN 0.561 nan 8.360 nan 0.000 0.454 722 F N -0.243 119.839 119.950 0.220 0.000 2.259 722 F HA -0.002 4.526 4.527 0.001 0.000 0.298 722 F C 2.085 178.033 175.800 0.247 0.000 1.088 722 F CA 0.531 58.714 58.000 0.304 0.000 1.358 722 F CB -0.253 38.997 39.000 0.416 0.000 1.040 722 F HN 0.023 nan 8.300 nan 0.000 0.505 723 L N -0.087 121.359 121.223 0.372 0.000 1.990 723 L HA -0.306 4.035 4.340 0.001 0.000 0.213 723 L C 2.313 179.284 176.870 0.168 0.000 1.072 723 L CA 1.369 56.358 54.840 0.248 0.000 0.755 723 L CB -0.756 41.423 42.059 0.201 0.000 0.889 723 L HN 0.157 nan 8.230 nan 0.000 0.432 724 N N -0.037 118.745 118.700 0.137 0.000 2.104 724 N HA -0.187 4.554 4.740 0.001 0.000 0.190 724 N C 1.974 177.518 175.510 0.057 0.000 1.024 724 N CA 1.857 54.956 53.050 0.082 0.000 0.853 724 N CB -0.533 37.992 38.487 0.063 0.000 1.008 724 N HN 0.417 nan 8.380 nan 0.000 0.424 725 S N 0.420 116.158 115.700 0.064 0.000 2.493 725 S HA -0.039 4.432 4.470 0.001 0.000 0.243 725 S C 1.050 175.635 174.600 -0.025 0.000 0.991 725 S CA 0.339 58.550 58.200 0.019 0.000 0.957 725 S CB -0.431 62.786 63.200 0.029 0.000 0.756 725 S HN 0.169 nan 8.310 nan 0.000 0.521 726 L N 2.282 123.512 121.223 0.011 0.000 2.399 726 L HA 0.426 4.767 4.340 0.001 0.000 0.265 726 L C -2.155 174.710 176.870 -0.008 0.000 1.089 726 L CA -2.733 52.091 54.840 -0.027 0.000 0.802 726 L CB 0.409 42.488 42.059 0.034 0.000 1.180 726 L HN 0.005 nan 8.230 nan 0.000 0.454 727 P HA 0.002 nan 4.420 nan 0.000 0.266 727 P C 0.244 177.549 177.300 0.008 0.000 1.215 727 P CA -0.193 62.903 63.100 -0.008 0.000 0.763 727 P CB 0.886 32.576 31.700 -0.015 0.000 0.806 728 S N 1.145 116.852 115.700 0.012 0.000 2.660 728 S HA -0.055 4.416 4.470 0.001 0.000 0.228 728 S C 0.693 175.302 174.600 0.014 0.000 0.966 728 S CA 0.319 58.530 58.200 0.018 0.000 0.940 728 S CB -0.672 62.539 63.200 0.018 0.000 0.773 728 S HN 0.399 nan 8.310 nan 0.000 0.535 729 D N 1.034 121.440 120.400 0.009 0.000 2.367 729 D HA 0.044 4.684 4.640 0.001 0.000 0.207 729 D C 0.212 176.517 176.300 0.008 0.000 1.034 729 D CA 0.057 54.060 54.000 0.006 0.000 0.861 729 D CB -0.272 40.529 40.800 0.002 0.000 0.943 729 D HN 0.382 nan 8.370 nan 0.000 0.515 730 N N 2.398 121.105 118.700 0.012 0.000 2.406 730 N HA -0.028 4.712 4.740 0.001 0.000 0.251 730 N C 1.235 176.757 175.510 0.019 0.000 1.069 730 N CA 0.054 53.113 53.050 0.015 0.000 0.947 730 N CB 1.348 39.845 38.487 0.018 0.000 1.111 730 N HN 0.137 nan 8.380 nan 0.000 0.497 731 E N 2.907 123.116 120.200 0.016 0.000 2.085 731 E HA -0.236 4.114 4.350 0.001 0.000 0.194 731 E C 0.648 177.259 176.600 0.019 0.000 0.994 731 E CA 1.195 57.604 56.400 0.015 0.000 0.801 731 E CB -0.111 29.595 29.700 0.010 0.000 0.743 731 E HN 0.655 nan 8.360 nan 0.000 0.453 732 E N 0.686 120.899 120.200 0.022 0.000 2.118 732 E HA -0.147 4.204 4.350 0.001 0.000 0.195 732 E C 2.266 178.889 176.600 0.040 0.000 0.992 732 E CA 1.398 57.815 56.400 0.027 0.000 0.804 732 E CB 0.063 29.781 29.700 0.031 0.000 0.741 732 E HN 0.171 nan 8.360 nan 0.000 0.458 733 V N 1.524 121.465 119.914 0.046 0.000 2.548 733 V HA -0.228 3.892 4.120 0.001 0.000 0.249 733 V C 2.350 178.477 176.094 0.055 0.000 1.055 733 V CA 1.633 63.970 62.300 0.061 0.000 1.065 733 V CB -0.397 31.460 31.823 0.057 0.000 0.681 733 V HN 0.214 nan 8.190 nan 0.000 0.462 734 K N 0.279 120.702 120.400 0.039 0.000 2.001 734 K HA -0.180 4.140 4.320 0.001 0.000 0.208 734 K C 2.169 178.788 176.600 0.030 0.000 1.048 734 K CA 2.065 58.372 56.287 0.033 0.000 0.932 734 K CB -0.363 32.151 32.500 0.022 0.000 0.715 734 K HN 0.467 nan 8.250 nan 0.000 0.437 735 T N 1.734 116.301 114.554 0.022 0.000 2.746 735 T HA -0.091 4.260 4.350 0.001 0.000 0.267 735 T C 1.534 176.241 174.700 0.011 0.000 1.039 735 T CA 1.309 63.414 62.100 0.009 0.000 1.142 735 T CB -0.152 68.715 68.868 -0.002 0.000 0.866 735 T HN 0.307 nan 8.240 nan 0.000 0.444 736 E N 1.142 121.360 120.200 0.030 0.000 2.204 736 E HA -0.018 4.333 4.350 0.001 0.000 0.194 736 E C 2.152 178.804 176.600 0.086 0.000 0.989 736 E CA 0.756 57.185 56.400 0.049 0.000 0.824 736 E CB -0.140 29.605 29.700 0.076 0.000 0.756 736 E HN 0.470 nan 8.360 nan 0.000 0.477 737 K N 0.608 121.056 120.400 0.081 0.000 2.001 737 K HA -0.069 4.252 4.320 0.001 0.000 0.208 737 K C 2.168 178.818 176.600 0.083 0.000 1.048 737 K CA 1.147 57.490 56.287 0.093 0.000 0.932 737 K CB -0.114 32.431 32.500 0.074 0.000 0.715 737 K HN 0.046 nan 8.250 nan 0.000 0.437 738 A N 1.595 124.447 122.820 0.053 0.000 1.865 738 A HA -0.246 4.075 4.320 0.001 0.000 0.217 738 A C 2.111 179.721 177.584 0.043 0.000 1.191 738 A CA 1.817 53.877 52.037 0.039 0.000 0.623 738 A CB -0.653 18.358 19.000 0.018 0.000 0.826 738 A HN 0.291 nan 8.150 nan 0.000 0.444 739 R N -0.424 120.090 120.500 0.024 0.000 2.097 739 R HA -0.150 4.190 4.340 0.001 0.000 0.236 739 R C 1.987 178.377 176.300 0.151 0.000 1.135 739 R CA 2.264 58.363 56.100 -0.002 0.000 0.934 739 R CB -0.623 29.586 30.300 -0.151 0.000 0.846 739 R HN 0.304 nan 8.270 nan 0.000 0.431 740 V N 1.613 121.685 119.914 0.263 0.000 2.469 740 V HA -0.251 3.870 4.120 0.001 0.000 0.251 740 V C 2.323 178.573 176.094 0.260 0.000 1.064 740 V CA 1.577 64.159 62.300 0.470 0.000 1.066 740 V CB -0.644 31.440 31.823 0.436 0.000 0.667 740 V HN 0.362 nan 8.190 nan 0.000 0.461 741 L N 0.375 121.689 121.223 0.152 0.000 1.948 741 L HA -0.145 4.195 4.340 0.001 0.000 0.212 741 L C 2.243 179.129 176.870 0.026 0.000 1.074 741 L CA 2.054 56.941 54.840 0.079 0.000 0.753 741 L CB -0.614 41.483 42.059 0.063 0.000 0.888 741 L HN 0.207 nan 8.230 nan 0.000 0.432 742 I N -0.152 120.436 120.570 0.030 0.000 2.264 742 I HA -0.324 3.846 4.170 0.001 0.000 0.248 742 I C 2.537 178.637 176.117 -0.027 0.000 1.111 742 I CA 1.209 62.512 61.300 0.005 0.000 1.382 742 I CB -0.731 37.278 38.000 0.015 0.000 1.060 742 I HN 0.440 nan 8.210 nan 0.000 0.418 743 A N 0.663 123.479 122.820 -0.006 0.000 1.969 743 A HA -0.181 4.139 4.320 0.001 0.000 0.218 743 A C 2.486 179.755 177.584 -0.526 0.000 1.169 743 A CA 2.106 54.066 52.037 -0.129 0.000 0.635 743 A CB -0.527 18.590 19.000 0.195 0.000 0.810 743 A HN 0.541 nan 8.150 nan 0.000 0.445 744 S N -0.644 114.777 115.700 -0.464 0.000 2.427 744 S HA 0.312 4.783 4.470 0.001 0.000 0.224 744 S C 1.413 175.900 174.600 -0.190 0.000 1.047 744 S CA 0.408 58.349 58.200 -0.432 0.000 0.953 744 S CB -1.045 62.022 63.200 -0.222 0.000 0.824 744 S HN 0.683 nan 8.310 nan 0.000 0.502 745 G N 0.000 108.736 108.800 -0.106 0.000 5.446 745 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 745 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 745 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 745 G HN 0.000 nan 8.290 nan 0.000 0.925