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 1z0e_1_C DATA FIRST_RESID 418 DATA SEQUENCE LFITEGYEVG RVNGLAVIGE SAGIVLPIIA EVTPSMXXXE GRVIATGRLQ DATA SEQUENCE EIAREAVMNV SAIIKKYTGR DISNMDVHIQ FVGTYEGVEG DSASISIATA DATA SEQUENCE VISAIEGIPV DQSVAMTGSL SVKGEVLPVG GVTQKIEAAI QAGLKKVIIP DATA SEQUENCE KDNIDDVLLD AEHEGKIEVI PVSRINEVLE HVLEDGKKKN RLMSKFK 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 418 L HA 0.000 nan 4.340 nan 0.000 0.249 418 L C 0.000 176.907 176.870 0.062 0.000 1.165 418 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 418 L CB 0.000 42.172 42.059 0.188 0.000 0.961 419 F N -0.719 119.264 119.950 0.056 0.000 2.643 419 F HA 0.783 5.310 4.527 0.000 0.000 0.314 419 F C -0.370 175.442 175.800 0.020 0.000 1.096 419 F CA -1.428 56.597 58.000 0.041 0.000 0.953 419 F CB 0.949 39.975 39.000 0.044 0.000 1.345 419 F HN -0.215 nan 8.300 nan 0.000 0.468 420 I N 1.441 122.125 120.570 0.189 0.000 2.392 420 I HA 0.285 4.456 4.170 0.000 0.000 0.295 420 I C 0.524 176.748 176.117 0.178 0.000 0.985 420 I CA -0.504 60.855 61.300 0.099 0.000 1.221 420 I CB 2.069 40.107 38.000 0.063 0.000 1.366 420 I HN 0.926 nan 8.210 nan 0.000 0.467 421 T N 0.431 115.058 114.554 0.122 0.000 3.105 421 T HA 0.276 4.627 4.350 0.000 0.000 0.253 421 T C 0.207 174.917 174.700 0.018 0.000 1.047 421 T CA -0.156 62.002 62.100 0.097 0.000 0.944 421 T CB 0.095 69.034 68.868 0.118 0.000 1.016 421 T HN 0.707 nan 8.240 nan 0.000 0.544 422 E N -0.535 119.661 120.200 -0.007 0.000 2.378 422 E HA 0.502 4.852 4.350 0.000 0.000 0.283 422 E C -0.317 176.257 176.600 -0.044 0.000 0.979 422 E CA -0.006 56.373 56.400 -0.035 0.000 0.795 422 E CB 1.236 30.933 29.700 -0.006 0.000 1.221 422 E HN 0.513 nan 8.360 nan 0.000 0.428 423 G N 1.187 109.938 108.800 -0.080 0.000 2.655 423 G HA2 -0.157 3.803 3.960 0.000 0.000 0.680 423 G HA3 -0.157 3.803 3.960 0.000 0.000 0.680 423 G C -1.777 173.041 174.900 -0.137 0.000 1.302 423 G CA -0.631 44.466 45.100 -0.004 0.000 0.872 423 G HN 0.356 nan 8.290 nan 0.000 0.540 424 Y N 0.371 120.680 120.300 0.014 0.000 2.485 424 Y HA 0.683 5.233 4.550 0.000 0.000 0.345 424 Y C 0.265 176.173 175.900 0.013 0.000 0.998 424 Y CA -0.618 57.490 58.100 0.013 0.000 1.059 424 Y CB 2.393 40.857 38.460 0.007 0.000 1.234 424 Y HN 0.505 nan 8.280 nan 0.000 0.461 425 E N 1.809 122.101 120.200 0.152 0.000 2.290 425 E HA 0.272 4.622 4.350 0.000 0.000 0.274 425 E C -1.315 175.336 176.600 0.085 0.000 0.889 425 E CA -0.782 55.675 56.400 0.095 0.000 0.760 425 E CB 2.650 32.385 29.700 0.058 0.000 1.206 425 E HN 0.339 nan 8.360 nan 0.000 0.419 426 V N 1.560 121.515 119.914 0.067 0.000 2.557 426 V HA 0.206 4.326 4.120 0.000 0.000 0.301 426 V C 1.489 177.606 176.094 0.038 0.000 1.026 426 V CA 1.498 63.828 62.300 0.051 0.000 1.137 426 V CB 0.153 31.998 31.823 0.037 0.000 0.917 426 V HN 1.025 nan 8.190 nan 0.000 0.484 427 G N 3.962 112.783 108.800 0.035 0.000 2.143 427 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 427 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 427 G C 0.091 174.998 174.900 0.012 0.000 0.991 427 G CA 0.387 45.500 45.100 0.021 0.000 0.689 427 G HN 0.764 nan 8.290 nan 0.000 0.522 428 R N -0.512 120.000 120.500 0.021 0.000 2.480 428 R HA 0.714 5.054 4.340 0.000 0.000 0.306 428 R C -0.644 175.664 176.300 0.013 0.000 0.958 428 R CA -0.436 55.674 56.100 0.017 0.000 0.861 428 R CB 1.986 32.303 30.300 0.029 0.000 1.171 428 R HN 0.260 nan 8.270 nan 0.000 0.445 429 V N 3.757 123.675 119.914 0.006 0.000 2.841 429 V HA 0.393 4.514 4.120 0.000 0.000 0.310 429 V C -0.839 175.252 176.094 -0.005 0.000 1.090 429 V CA -1.140 61.159 62.300 -0.002 0.000 0.930 429 V CB 2.416 34.236 31.823 -0.005 0.000 1.014 429 V HN 0.719 nan 8.190 nan 0.000 0.425 430 N N 3.268 121.952 118.700 -0.026 0.000 2.602 430 N HA 0.337 5.077 4.740 0.000 0.000 0.238 430 N C 0.392 175.849 175.510 -0.088 0.000 1.084 430 N CA 0.160 53.170 53.050 -0.067 0.000 0.952 430 N CB 1.635 40.061 38.487 -0.101 0.000 1.244 430 N HN 0.944 nan 8.380 nan 0.000 0.512 431 G N 0.710 109.468 108.800 -0.069 0.000 2.621 431 G HA2 0.563 4.523 3.960 0.000 0.000 0.271 431 G HA3 0.563 4.523 3.960 0.000 0.000 0.271 431 G C -0.310 174.518 174.900 -0.119 0.000 1.236 431 G CA -0.283 44.777 45.100 -0.067 0.000 0.958 431 G HN 0.432 nan 8.290 nan 0.000 0.512 432 L N -0.592 120.565 121.223 -0.110 0.000 2.445 432 L HA 0.738 5.078 4.340 0.000 0.000 0.262 432 L C 0.188 176.988 176.870 -0.116 0.000 0.974 432 L CA -0.698 54.065 54.840 -0.128 0.000 0.822 432 L CB 2.248 44.242 42.059 -0.109 0.000 1.339 432 L HN 0.813 nan 8.230 nan 0.000 0.409 433 A N 1.388 124.132 122.820 -0.127 0.000 2.525 433 A HA 0.932 5.253 4.320 0.000 0.000 0.291 433 A C -1.391 176.143 177.584 -0.082 0.000 1.268 433 A CA -0.511 51.455 52.037 -0.118 0.000 0.712 433 A CB 2.032 20.924 19.000 -0.179 0.000 1.320 433 A HN 0.674 nan 8.150 nan 0.000 0.456 434 V N -0.755 119.121 119.914 -0.065 0.000 2.531 434 V HA 0.769 4.890 4.120 0.000 0.000 0.301 434 V C -0.722 175.360 176.094 -0.021 0.000 1.034 434 V CA -0.595 61.683 62.300 -0.036 0.000 0.865 434 V CB 0.726 32.531 31.823 -0.030 0.000 0.995 434 V HN 0.817 nan 8.190 nan 0.000 0.424 435 I N 4.092 124.662 120.570 0.000 0.000 2.353 435 I HA 0.819 4.989 4.170 0.000 0.000 0.293 435 I C 1.489 177.612 176.117 0.011 0.000 0.992 435 I CA 0.180 61.492 61.300 0.020 0.000 1.268 435 I CB 0.774 38.799 38.000 0.043 0.000 1.387 435 I HN 1.022 nan 8.210 nan 0.000 0.478 436 G N 4.566 113.372 108.800 0.009 0.000 2.668 436 G HA2 -0.335 3.625 3.960 0.000 0.000 0.429 436 G HA3 -0.335 3.625 3.960 0.000 0.000 0.429 436 G C 1.008 175.908 174.900 -0.000 0.000 1.182 436 G CA 0.956 46.058 45.100 0.003 0.000 0.911 436 G HN 0.730 nan 8.290 nan 0.000 0.631 437 E N -0.089 120.112 120.200 0.001 0.000 2.122 437 E HA 0.189 4.540 4.350 0.000 0.000 0.190 437 E C 1.282 177.882 176.600 -0.001 0.000 0.977 437 E CA 1.191 57.591 56.400 -0.001 0.000 0.820 437 E CB 0.248 29.949 29.700 0.000 0.000 0.770 437 E HN 0.310 nan 8.360 nan 0.000 0.462 438 S N -0.631 115.070 115.700 0.002 0.000 2.849 438 S HA 0.533 5.003 4.470 0.000 0.000 0.141 438 S C -1.381 173.223 174.600 0.005 0.000 1.109 438 S CA 0.119 58.320 58.200 0.002 0.000 1.106 438 S CB -0.141 63.060 63.200 0.002 0.000 1.637 438 S HN 0.224 nan 8.310 nan 0.000 0.457 439 A N 0.986 123.809 122.820 0.005 0.000 2.539 439 A HA 0.942 5.262 4.320 0.000 0.000 0.296 439 A C 0.243 177.825 177.584 -0.002 0.000 1.073 439 A CA -0.330 51.710 52.037 0.006 0.000 0.700 439 A CB 1.232 20.241 19.000 0.015 0.000 1.296 439 A HN 0.726 nan 8.150 nan 0.000 0.405 440 G N -0.410 108.384 108.800 -0.011 0.000 2.504 440 G HA2 0.627 4.587 3.960 0.000 0.000 0.288 440 G HA3 0.627 4.587 3.960 0.000 0.000 0.288 440 G C -0.431 174.455 174.900 -0.023 0.000 1.182 440 G CA -0.273 44.810 45.100 -0.028 0.000 0.894 440 G HN 1.162 nan 8.290 nan 0.000 0.521 441 I N -1.862 118.682 120.570 -0.042 0.000 3.095 441 I HA 0.493 4.663 4.170 0.000 0.000 0.310 441 I C -0.412 175.635 176.117 -0.116 0.000 1.196 441 I CA -1.357 59.926 61.300 -0.028 0.000 0.985 441 I CB 1.972 40.002 38.000 0.049 0.000 1.250 441 I HN 0.250 nan 8.210 nan 0.000 0.446 442 V N 3.421 123.229 119.914 -0.178 0.000 2.498 442 V HA 0.284 4.405 4.120 0.000 0.000 0.279 442 V C -0.331 175.617 176.094 -0.244 0.000 1.048 442 V CA -0.289 61.804 62.300 -0.345 0.000 0.967 442 V CB 1.283 32.587 31.823 -0.865 0.000 0.988 442 V HN 0.542 nan 8.190 nan 0.000 0.473 443 L N 9.273 130.344 121.223 -0.255 0.000 2.387 443 L HA 0.551 4.891 4.340 0.000 0.000 0.259 443 L C -2.355 174.464 176.870 -0.084 0.000 1.050 443 L CA -2.099 52.558 54.840 -0.305 0.000 0.922 443 L CB 1.151 43.002 42.059 -0.347 0.000 1.280 443 L HN 0.395 nan 8.230 nan 0.000 0.449 444 P HA 0.243 nan 4.420 nan 0.000 0.276 444 P C -0.969 176.407 177.300 0.127 0.000 1.235 444 P CA -0.027 63.141 63.100 0.114 0.000 0.772 444 P CB 0.815 32.656 31.700 0.234 0.000 0.871 445 I N 3.276 123.869 120.570 0.038 0.000 2.646 445 I HA 0.532 4.702 4.170 0.000 0.000 0.299 445 I C 0.154 176.227 176.117 -0.074 0.000 1.036 445 I CA -1.524 59.716 61.300 -0.101 0.000 1.074 445 I CB 1.404 39.268 38.000 -0.227 0.000 1.258 445 I HN 0.145 nan 8.210 nan 0.000 0.430 446 I N 1.432 121.937 120.570 -0.108 0.000 2.603 446 I HA 0.904 5.074 4.170 0.000 0.000 0.300 446 I C -0.156 175.910 176.117 -0.086 0.000 1.017 446 I CA -1.179 60.084 61.300 -0.061 0.000 1.098 446 I CB 1.169 39.152 38.000 -0.028 0.000 1.279 446 I HN 0.782 nan 8.210 nan 0.000 0.437 447 A N 4.451 127.246 122.820 -0.042 0.000 2.371 447 A HA 0.826 5.146 4.320 0.000 0.000 0.311 447 A C -0.613 176.983 177.584 0.020 0.000 1.068 447 A CA -0.502 51.523 52.037 -0.020 0.000 0.744 447 A CB 1.631 20.616 19.000 -0.024 0.000 1.239 447 A HN 0.828 nan 8.150 nan 0.000 0.435 448 E N -0.112 120.128 120.200 0.066 0.000 2.392 448 E HA 0.660 5.011 4.350 0.000 0.000 0.269 448 E C -1.183 175.525 176.600 0.180 0.000 0.924 448 E CA -1.062 55.394 56.400 0.093 0.000 0.784 448 E CB 2.682 32.415 29.700 0.055 0.000 1.292 448 E HN 0.817 nan 8.360 nan 0.000 0.447 449 V N -1.693 118.315 119.914 0.156 0.000 2.760 449 V HA 0.861 4.981 4.120 0.000 0.000 0.309 449 V C -0.643 175.538 176.094 0.146 0.000 1.077 449 V CA -0.649 61.741 62.300 0.150 0.000 0.910 449 V CB 1.456 33.317 31.823 0.063 0.000 1.008 449 V HN 0.864 nan 8.190 nan 0.000 0.424 450 T N 1.232 115.890 114.554 0.173 0.000 2.903 450 T HA 0.754 5.105 4.350 0.000 0.000 0.299 450 T C -3.245 171.507 174.700 0.088 0.000 1.093 450 T CA -2.142 60.037 62.100 0.131 0.000 1.002 450 T CB 1.957 70.933 68.868 0.181 0.000 1.127 450 T HN 0.645 nan 8.240 nan 0.000 0.488 451 P HA 0.055 nan 4.420 nan 0.000 0.263 451 P C 1.198 178.521 177.300 0.037 0.000 1.175 451 P CA 0.059 63.181 63.100 0.037 0.000 0.761 451 P CB 0.492 32.209 31.700 0.029 0.000 0.794 452 S N 2.984 118.697 115.700 0.021 0.000 2.447 452 S HA -0.080 4.390 4.470 0.000 0.000 0.233 452 S C 0.771 175.382 174.600 0.018 0.000 1.006 452 S CA 0.500 58.709 58.200 0.015 0.000 0.957 452 S CB -0.793 62.407 63.200 0.001 0.000 0.773 452 S HN 0.506 nan 8.310 nan 0.000 0.507 458 G N 3.685 112.475 108.800 -0.016 0.000 2.305 458 G HA2 0.338 4.299 3.960 0.000 0.000 0.243 458 G HA3 0.338 4.299 3.960 0.000 0.000 0.243 458 G C -0.180 174.697 174.900 -0.038 0.000 1.288 458 G CA -0.128 44.955 45.100 -0.028 0.000 0.901 458 G HN 0.331 nan 8.290 nan 0.000 0.516 459 R N 0.758 121.222 120.500 -0.060 0.000 2.902 459 R HA 0.569 4.909 4.340 0.000 0.000 0.258 459 R C -1.095 175.144 176.300 -0.101 0.000 1.071 459 R CA -0.986 55.076 56.100 -0.063 0.000 1.024 459 R CB 2.209 32.478 30.300 -0.051 0.000 1.184 459 R HN 0.304 nan 8.270 nan 0.000 0.492 460 V N 2.706 122.574 119.914 -0.076 0.000 2.370 460 V HA 0.365 4.485 4.120 0.000 0.000 0.283 460 V C -0.236 175.815 176.094 -0.071 0.000 1.023 460 V CA -0.580 61.669 62.300 -0.086 0.000 0.857 460 V CB 1.309 33.105 31.823 -0.045 0.000 0.985 460 V HN 0.509 nan 8.190 nan 0.000 0.443 461 I N 4.790 125.299 120.570 -0.102 0.000 2.328 461 I HA 0.770 4.940 4.170 0.000 0.000 0.287 461 I C 0.274 176.396 176.117 0.007 0.000 1.012 461 I CA 0.098 61.378 61.300 -0.034 0.000 1.195 461 I CB 1.425 39.415 38.000 -0.016 0.000 1.350 461 I HN 0.721 nan 8.210 nan 0.000 0.464 462 A N 4.043 126.883 122.820 0.034 0.000 2.572 462 A HA 0.915 5.235 4.320 0.000 0.000 0.295 462 A C -0.683 176.954 177.584 0.088 0.000 1.072 462 A CA -0.502 51.573 52.037 0.063 0.000 0.691 462 A CB 2.100 21.148 19.000 0.079 0.000 1.291 462 A HN 0.462 nan 8.150 nan 0.000 0.404 463 T N -0.665 113.960 114.554 0.117 0.000 2.865 463 T HA 0.801 5.151 4.350 0.000 0.000 0.294 463 T C 0.291 175.076 174.700 0.142 0.000 1.119 463 T CA 1.037 63.201 62.100 0.107 0.000 1.007 463 T CB 1.543 70.462 68.868 0.085 0.000 1.225 463 T HN 2.710 nan 8.240 nan 0.000 0.515 464 G N 1.680 110.544 108.800 0.106 0.000 2.545 464 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 464 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 464 G C 0.553 175.502 174.900 0.082 0.000 1.314 464 G CA 0.077 45.238 45.100 0.102 0.000 0.906 464 G HN 0.666 nan 8.290 nan 0.000 0.563 465 R N -0.421 120.119 120.500 0.066 0.000 2.148 465 R HA 0.103 4.444 4.340 0.000 0.000 0.223 465 R C 2.130 178.424 176.300 -0.011 0.000 1.088 465 R CA 1.329 57.444 56.100 0.024 0.000 0.985 465 R CB -0.267 30.044 30.300 0.020 0.000 0.880 465 R HN 0.458 nan 8.270 nan 0.000 0.451 466 L N 1.471 122.673 121.223 -0.036 0.000 2.769 466 L HA 0.092 4.432 4.340 0.000 0.000 0.240 466 L C 2.220 179.141 176.870 0.085 0.000 1.163 466 L CA -0.127 54.633 54.840 -0.134 0.000 0.962 466 L CB 0.121 41.762 42.059 -0.695 0.000 1.258 466 L HN 0.142 nan 8.230 nan 0.000 0.513 467 Q N 0.662 120.542 119.800 0.134 0.000 2.124 467 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 467 Q C 1.758 177.828 176.000 0.117 0.000 0.977 467 Q CA 2.028 57.930 55.803 0.166 0.000 0.850 467 Q CB -0.105 28.704 28.738 0.118 0.000 0.901 467 Q HN 0.421 nan 8.270 nan 0.000 0.429 468 E N 1.540 121.783 120.200 0.072 0.000 2.072 468 E HA -0.118 4.233 4.350 0.000 0.000 0.190 468 E C 2.028 178.661 176.600 0.056 0.000 0.982 468 E CA 1.014 57.445 56.400 0.051 0.000 0.803 468 E CB -0.330 29.388 29.700 0.030 0.000 0.755 468 E HN 0.409 nan 8.360 nan 0.000 0.453 469 I N 1.279 121.880 120.570 0.053 0.000 2.087 469 I HA -0.361 3.809 4.170 0.000 0.000 0.240 469 I C 2.344 178.531 176.117 0.117 0.000 1.054 469 I CA 1.720 63.056 61.300 0.059 0.000 1.311 469 I CB -1.386 36.621 38.000 0.012 0.000 1.024 469 I HN 0.323 nan 8.210 nan 0.000 0.402 470 A N 0.706 123.651 122.820 0.210 0.000 1.865 470 A HA -0.249 4.071 4.320 0.000 0.000 0.217 470 A C 2.424 180.060 177.584 0.086 0.000 1.191 470 A CA 1.863 54.018 52.037 0.196 0.000 0.623 470 A CB -0.740 18.399 19.000 0.231 0.000 0.826 470 A HN 0.377 nan 8.150 nan 0.000 0.444 471 R N -0.051 120.491 120.500 0.070 0.000 2.083 471 R HA -0.217 4.124 4.340 0.000 0.000 0.237 471 R C 2.259 178.577 176.300 0.029 0.000 1.137 471 R CA 1.884 58.005 56.100 0.036 0.000 0.951 471 R CB -0.515 29.804 30.300 0.031 0.000 0.851 471 R HN 0.897 nan 8.270 nan 0.000 0.434 472 E N 1.060 121.281 120.200 0.036 0.000 2.038 472 E HA -0.192 4.158 4.350 0.000 0.000 0.195 472 E C 1.963 178.580 176.600 0.028 0.000 1.000 472 E CA 1.492 57.908 56.400 0.027 0.000 0.803 472 E CB -0.422 29.293 29.700 0.026 0.000 0.750 472 E HN 0.278 nan 8.360 nan 0.000 0.448 473 A N 1.293 124.137 122.820 0.040 0.000 1.865 473 A HA -0.166 4.154 4.320 0.000 0.000 0.217 473 A C 2.629 180.230 177.584 0.028 0.000 1.191 473 A CA 2.012 54.072 52.037 0.039 0.000 0.623 473 A CB -1.099 17.934 19.000 0.054 0.000 0.826 473 A HN 0.208 nan 8.150 nan 0.000 0.444 474 V N -0.366 119.562 119.914 0.023 0.000 2.287 474 V HA -0.346 3.774 4.120 0.000 0.000 0.248 474 V C 2.583 178.681 176.094 0.008 0.000 1.053 474 V CA 2.356 64.663 62.300 0.011 0.000 1.027 474 V CB -0.751 31.070 31.823 -0.003 0.000 0.646 474 V HN 0.663 nan 8.190 nan 0.000 0.447 475 M N 1.156 120.760 119.600 0.007 0.000 2.082 475 M HA -0.299 4.182 4.480 0.000 0.000 0.258 475 M C 2.231 178.534 176.300 0.004 0.000 1.069 475 M CA 2.793 58.095 55.300 0.003 0.000 1.102 475 M CB -0.558 32.044 32.600 0.003 0.000 1.336 475 M HN 0.667 nan 8.290 nan 0.000 0.404 476 N N -0.577 118.128 118.700 0.009 0.000 2.094 476 N HA -0.189 4.551 4.740 0.000 0.000 0.191 476 N C 1.249 176.764 175.510 0.009 0.000 1.023 476 N CA 1.881 54.937 53.050 0.009 0.000 0.857 476 N CB -0.463 38.032 38.487 0.014 0.000 1.013 476 N HN 0.308 nan 8.380 nan 0.000 0.426 477 V N -0.497 119.427 119.914 0.017 0.000 3.633 477 V HA 0.205 4.325 4.120 0.000 0.000 0.283 477 V C 1.695 177.800 176.094 0.019 0.000 1.305 477 V CA 0.426 62.741 62.300 0.026 0.000 1.153 477 V CB -0.840 31.008 31.823 0.042 0.000 0.950 477 V HN 0.440 nan 8.190 nan 0.000 0.432 478 S N 0.395 116.099 115.700 0.006 0.000 2.383 478 S HA -0.053 4.417 4.470 0.000 0.000 0.227 478 S C 2.146 176.740 174.600 -0.009 0.000 1.026 478 S CA 1.602 59.803 58.200 0.000 0.000 0.981 478 S CB -0.141 63.056 63.200 -0.005 0.000 0.818 478 S HN 0.873 nan 8.310 nan 0.000 0.472 479 A N 1.561 124.368 122.820 -0.022 0.000 1.897 479 A HA 0.016 4.336 4.320 0.000 0.000 0.215 479 A C 2.110 179.658 177.584 -0.060 0.000 1.181 479 A CA 1.340 53.349 52.037 -0.046 0.000 0.620 479 A CB -0.722 18.241 19.000 -0.062 0.000 0.821 479 A HN 0.698 nan 8.150 nan 0.000 0.443 480 I N -1.725 118.820 120.570 -0.042 0.000 2.394 480 I HA -0.165 4.006 4.170 0.000 0.000 0.251 480 I C 2.014 178.157 176.117 0.043 0.000 1.136 480 I CA 1.381 62.667 61.300 -0.024 0.000 1.425 480 I CB -0.203 37.821 38.000 0.040 0.000 1.079 480 I HN 0.287 nan 8.210 nan 0.000 0.425 481 I N 2.177 122.772 120.570 0.042 0.000 2.163 481 I HA -0.322 3.848 4.170 0.000 0.000 0.243 481 I C 2.700 178.834 176.117 0.029 0.000 1.085 481 I CA 2.355 63.685 61.300 0.050 0.000 1.347 481 I CB -0.350 37.673 38.000 0.038 0.000 1.044 481 I HN 0.396 nan 8.210 nan 0.000 0.408 482 K N 1.914 122.317 120.400 0.004 0.000 2.020 482 K HA -0.115 4.206 4.320 0.000 0.000 0.206 482 K C 1.811 178.396 176.600 -0.026 0.000 1.038 482 K CA 1.027 57.310 56.287 -0.007 0.000 0.947 482 K CB -0.535 31.957 32.500 -0.013 0.000 0.744 482 K HN 0.075 nan 8.250 nan 0.000 0.442 483 K N -0.637 119.724 120.400 -0.066 0.000 2.664 483 K HA -0.062 4.258 4.320 0.000 0.000 0.193 483 K C 0.396 176.868 176.600 -0.213 0.000 1.028 483 K CA 0.959 57.171 56.287 -0.126 0.000 1.005 483 K CB -0.196 32.216 32.500 -0.146 0.000 0.815 483 K HN 0.299 nan 8.250 nan 0.000 0.496 484 Y N -0.308 119.881 120.300 -0.185 0.000 2.972 484 Y HA 0.081 4.631 4.550 0.000 0.000 0.211 484 Y C 2.536 178.305 175.900 -0.219 0.000 0.969 484 Y CA 0.767 58.682 58.100 -0.308 0.000 1.574 484 Y CB -0.487 37.590 38.460 -0.638 0.000 1.364 484 Y HN 0.241 nan 8.280 nan 0.000 0.467 485 T N -2.093 112.469 114.554 0.014 0.000 2.754 485 T HA 0.233 4.583 4.350 0.000 0.000 0.238 485 T C 1.670 176.380 174.700 0.017 0.000 1.091 485 T CA 1.644 63.749 62.100 0.009 0.000 1.358 485 T CB -0.762 68.134 68.868 0.046 0.000 1.006 485 T HN 0.348 nan 8.240 nan 0.000 0.411 486 G N 0.457 109.270 108.800 0.022 0.000 2.641 486 G HA2 0.334 4.294 3.960 0.000 0.000 0.211 486 G HA3 0.334 4.294 3.960 0.000 0.000 0.211 486 G C 0.399 175.306 174.900 0.011 0.000 1.338 486 G CA -0.532 44.578 45.100 0.016 0.000 0.572 486 G HN 0.482 nan 8.290 nan 0.000 1.023 487 R N 1.122 121.630 120.500 0.015 0.000 2.474 487 R HA 0.404 4.744 4.340 0.000 0.000 0.295 487 R C -1.534 174.769 176.300 0.006 0.000 0.980 487 R CA -0.556 55.550 56.100 0.010 0.000 0.934 487 R CB 1.946 32.254 30.300 0.014 0.000 1.101 487 R HN 0.268 nan 8.270 nan 0.000 0.469 488 D N 1.852 122.253 120.400 0.001 0.000 2.312 488 D HA 0.053 4.693 4.640 0.000 0.000 0.252 488 D C 0.848 177.146 176.300 -0.003 0.000 1.150 488 D CA -0.323 53.675 54.000 -0.003 0.000 0.870 488 D CB 0.846 41.642 40.800 -0.006 0.000 1.153 488 D HN 0.322 nan 8.370 nan 0.000 0.457 489 I N 2.901 123.468 120.570 -0.005 0.000 2.567 489 I HA -0.171 3.999 4.170 0.000 0.000 0.257 489 I C 2.205 178.313 176.117 -0.015 0.000 1.184 489 I CA 1.070 62.364 61.300 -0.009 0.000 1.451 489 I CB -0.404 37.590 38.000 -0.009 0.000 1.089 489 I HN 0.580 nan 8.210 nan 0.000 0.441 490 S N -0.030 115.663 115.700 -0.012 0.000 2.603 490 S HA -0.020 4.450 4.470 0.000 0.000 0.229 490 S C 1.402 175.996 174.600 -0.010 0.000 0.972 490 S CA 0.652 58.844 58.200 -0.013 0.000 0.935 490 S CB -0.423 62.770 63.200 -0.011 0.000 0.769 490 S HN 0.436 nan 8.310 nan 0.000 0.536 491 N N 0.548 119.244 118.700 -0.008 0.000 2.184 491 N HA 0.369 5.109 4.740 0.000 0.000 0.206 491 N C -0.432 175.077 175.510 -0.001 0.000 1.151 491 N CA 0.219 53.267 53.050 -0.003 0.000 0.878 491 N CB 0.507 38.995 38.487 0.000 0.000 1.014 491 N HN 0.523 nan 8.380 nan 0.000 0.512 492 M N 0.015 119.610 119.600 -0.008 0.000 2.602 492 M HA 0.340 4.820 4.480 0.000 0.000 0.312 492 M C -1.086 175.190 176.300 -0.041 0.000 1.181 492 M CA -0.859 54.435 55.300 -0.009 0.000 0.910 492 M CB 2.049 34.646 32.600 -0.004 0.000 1.723 492 M HN -0.254 nan 8.290 nan 0.000 0.459 493 D N 1.801 122.168 120.400 -0.056 0.000 2.225 493 D HA 0.412 5.053 4.640 0.000 0.000 0.248 493 D C -0.913 175.190 176.300 -0.328 0.000 1.096 493 D CA -0.123 53.758 54.000 -0.198 0.000 0.863 493 D CB 1.895 42.561 40.800 -0.224 0.000 1.156 493 D HN 0.182 nan 8.370 nan 0.000 0.450 494 V N 3.817 123.515 119.914 -0.361 0.000 2.409 494 V HA 0.169 4.289 4.120 0.000 0.000 0.291 494 V C -0.189 175.701 176.094 -0.340 0.000 1.020 494 V CA -0.736 61.423 62.300 -0.235 0.000 0.848 494 V CB 1.329 33.086 31.823 -0.109 0.000 0.990 494 V HN 0.480 nan 8.190 nan 0.000 0.430 495 H N 5.758 124.815 119.070 -0.021 0.000 2.638 495 H HA 0.506 5.062 4.556 0.000 0.000 0.303 495 H C -0.838 174.458 175.328 -0.053 0.000 1.034 495 H CA -0.509 55.523 56.048 -0.027 0.000 1.225 495 H CB 1.715 31.467 29.762 -0.018 0.000 1.394 495 H HN 0.364 nan 8.280 nan 0.000 0.477 496 I N 3.442 124.013 120.570 0.002 0.000 2.433 496 I HA 0.242 4.412 4.170 0.000 0.000 0.292 496 I C 0.088 176.122 176.117 -0.138 0.000 1.001 496 I CA -0.593 60.643 61.300 -0.107 0.000 1.119 496 I CB 2.015 39.905 38.000 -0.183 0.000 1.289 496 I HN 0.478 nan 8.210 nan 0.000 0.438 497 Q N 4.437 124.123 119.800 -0.190 0.000 2.387 497 Q HA 0.597 4.937 4.340 0.000 0.000 0.273 497 Q C -1.458 174.335 176.000 -0.344 0.000 1.089 497 Q CA -0.699 55.011 55.803 -0.156 0.000 0.824 497 Q CB 2.869 31.610 28.738 0.004 0.000 1.367 497 Q HN 0.329 nan 8.270 nan 0.000 0.443 498 F N 0.355 120.366 119.950 0.102 0.000 2.394 498 F HA 0.310 4.837 4.527 -0.000 0.000 0.340 498 F C 0.074 176.008 175.800 0.222 0.000 1.105 498 F CA -0.929 57.156 58.000 0.142 0.000 1.124 498 F CB 1.010 40.098 39.000 0.146 0.000 1.145 498 F HN 0.157 nan 8.300 nan 0.000 0.505 499 V N 3.598 123.743 119.914 0.386 0.000 2.353 499 V HA 0.715 4.835 4.120 0.000 0.000 0.264 499 V C 0.460 176.763 176.094 0.349 0.000 1.049 499 V CA 0.093 62.559 62.300 0.276 0.000 0.896 499 V CB -0.019 31.921 31.823 0.195 0.000 1.025 499 V HN 1.081 nan 8.190 nan 0.000 0.475 500 G N 3.825 112.745 108.800 0.200 0.000 2.343 500 G HA2 0.139 4.099 3.960 0.000 0.000 0.562 500 G HA3 0.139 4.099 3.960 0.000 0.000 0.562 500 G C -0.403 174.427 174.900 -0.117 0.000 1.269 500 G CA -0.271 44.815 45.100 -0.023 0.000 1.011 500 G HN 1.008 nan 8.290 nan 0.000 0.498 501 T N -1.405 112.901 114.554 -0.414 0.000 2.841 501 T HA 0.702 5.052 4.350 0.000 0.000 0.283 501 T C -1.114 173.198 174.700 -0.646 0.000 1.000 501 T CA -0.470 61.444 62.100 -0.310 0.000 0.977 501 T CB 1.344 70.135 68.868 -0.128 0.000 0.979 501 T HN 1.003 nan 8.240 nan 0.000 0.446 502 Y N 2.435 122.729 120.300 -0.010 0.000 2.511 502 Y HA 0.368 4.918 4.550 0.000 0.000 0.356 502 Y C 0.732 176.600 175.900 -0.053 0.000 1.002 502 Y CA -1.006 57.069 58.100 -0.042 0.000 1.127 502 Y CB 0.518 38.922 38.460 -0.093 0.000 1.137 502 Y HN 0.598 nan 8.280 nan 0.000 0.652 503 E N 0.606 120.816 120.200 0.016 0.000 2.398 503 E HA 0.245 4.595 4.350 0.000 0.000 0.263 503 E C 0.964 177.580 176.600 0.026 0.000 1.046 503 E CA 0.814 57.223 56.400 0.015 0.000 0.908 503 E CB 0.934 30.632 29.700 -0.003 0.000 0.963 503 E HN 0.862 nan 8.360 nan 0.000 0.431 504 G N 1.413 110.223 108.800 0.015 0.000 2.153 504 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 504 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 504 G C -0.004 174.906 174.900 0.016 0.000 0.994 504 G CA 0.244 45.351 45.100 0.012 0.000 0.698 504 G HN 0.326 nan 8.290 nan 0.000 0.521 505 V N 0.079 120.003 119.914 0.017 0.000 2.459 505 V HA 0.590 4.710 4.120 0.000 0.000 0.295 505 V C 0.218 176.281 176.094 -0.052 0.000 1.029 505 V CA -0.738 61.560 62.300 -0.003 0.000 0.874 505 V CB 1.943 33.783 31.823 0.028 0.000 0.985 505 V HN 0.382 nan 8.190 nan 0.000 0.438 506 E N 2.882 123.045 120.200 -0.060 0.000 2.113 506 E HA 0.595 4.945 4.350 0.000 0.000 0.273 506 E C 0.121 176.662 176.600 -0.099 0.000 0.924 506 E CA -0.361 55.997 56.400 -0.071 0.000 0.764 506 E CB 1.465 31.138 29.700 -0.046 0.000 1.104 506 E HN 0.859 nan 8.360 nan 0.000 0.406 507 G N 3.351 112.076 108.800 -0.125 0.000 2.477 507 G HA2 0.152 4.112 3.960 0.000 0.000 0.304 507 G HA3 0.152 4.112 3.960 0.000 0.000 0.304 507 G C -0.446 174.411 174.900 -0.072 0.000 1.175 507 G CA -0.688 44.330 45.100 -0.136 0.000 0.907 507 G HN 0.618 nan 8.290 nan 0.000 0.509 508 D N 0.644 121.014 120.400 -0.051 0.000 2.455 508 D HA 0.096 4.736 4.640 0.000 0.000 0.241 508 D C 0.601 176.897 176.300 -0.007 0.000 1.138 508 D CA 0.356 54.341 54.000 -0.025 0.000 0.877 508 D CB 0.939 41.729 40.800 -0.018 0.000 1.187 508 D HN 0.120 nan 8.370 nan 0.000 0.451 509 S N 0.497 116.194 115.700 -0.004 0.000 2.558 509 S HA 0.229 4.699 4.470 0.000 0.000 0.293 509 S C 0.928 175.537 174.600 0.015 0.000 1.292 509 S CA 0.240 58.444 58.200 0.006 0.000 1.063 509 S CB 0.582 63.784 63.200 0.003 0.000 0.831 509 S HN 0.669 nan 8.310 nan 0.000 0.499 510 A N 2.567 125.402 122.820 0.024 0.000 2.745 510 A HA -0.158 4.162 4.320 0.000 0.000 0.296 510 A C 0.818 178.420 177.584 0.030 0.000 1.500 510 A CA 0.741 52.795 52.037 0.027 0.000 0.766 510 A CB -2.175 16.838 19.000 0.021 0.000 1.030 510 A HN 1.154 nan 8.150 nan 0.000 0.489 511 S N -0.585 115.137 115.700 0.036 0.000 2.537 511 S HA 0.341 4.811 4.470 0.000 0.000 0.286 511 S C 1.515 176.135 174.600 0.034 0.000 1.299 511 S CA -0.038 58.181 58.200 0.033 0.000 1.067 511 S CB -0.070 63.161 63.200 0.051 0.000 0.864 511 S HN 1.465 nan 8.310 nan 0.000 0.494 512 I N 3.573 124.158 120.570 0.025 0.000 2.361 512 I HA -0.084 4.086 4.170 0.000 0.000 0.251 512 I C 2.209 178.340 176.117 0.024 0.000 1.133 512 I CA 1.574 62.890 61.300 0.027 0.000 1.413 512 I CB -0.964 37.047 38.000 0.019 0.000 1.073 512 I HN 0.732 nan 8.210 nan 0.000 0.424 513 S N 1.793 117.503 115.700 0.017 0.000 2.400 513 S HA -0.139 4.331 4.470 0.000 0.000 0.232 513 S C 1.971 176.581 174.600 0.016 0.000 1.025 513 S CA 1.488 59.696 58.200 0.013 0.000 0.993 513 S CB -1.023 62.184 63.200 0.011 0.000 0.808 513 S HN 0.600 nan 8.310 nan 0.000 0.478 514 I N 1.886 122.473 120.570 0.027 0.000 2.333 514 I HA -0.002 4.168 4.170 0.000 0.000 0.246 514 I C 3.025 179.150 176.117 0.014 0.000 1.106 514 I CA 0.834 62.140 61.300 0.010 0.000 1.411 514 I CB -0.596 37.425 38.000 0.035 0.000 1.082 514 I HN 0.392 nan 8.210 nan 0.000 0.420 515 A N 0.560 123.398 122.820 0.031 0.000 1.883 515 A HA -0.239 4.081 4.320 0.000 0.000 0.217 515 A C 2.373 179.985 177.584 0.047 0.000 1.186 515 A CA 2.648 54.711 52.037 0.043 0.000 0.624 515 A CB -1.249 17.786 19.000 0.059 0.000 0.822 515 A HN 0.382 nan 8.150 nan 0.000 0.444 516 T N 0.494 115.072 114.554 0.041 0.000 2.665 516 T HA -0.125 4.225 4.350 0.000 0.000 0.268 516 T C 2.199 176.917 174.700 0.030 0.000 1.035 516 T CA 1.916 64.037 62.100 0.036 0.000 1.151 516 T CB -0.591 68.291 68.868 0.024 0.000 0.862 516 T HN 0.653 nan 8.240 nan 0.000 0.438 517 A N 0.890 123.719 122.820 0.016 0.000 1.883 517 A HA -0.086 4.234 4.320 0.000 0.000 0.217 517 A C 2.617 180.208 177.584 0.013 0.000 1.186 517 A CA 1.664 53.705 52.037 0.007 0.000 0.624 517 A CB -1.046 17.943 19.000 -0.019 0.000 0.822 517 A HN 0.376 nan 8.150 nan 0.000 0.444 518 V N -0.118 119.804 119.914 0.014 0.000 2.358 518 V HA -0.225 3.895 4.120 0.000 0.000 0.246 518 V C 2.399 178.514 176.094 0.035 0.000 1.047 518 V CA 1.920 64.231 62.300 0.018 0.000 1.035 518 V CB -0.643 31.190 31.823 0.016 0.000 0.658 518 V HN 0.559 nan 8.190 nan 0.000 0.452 519 I N -0.003 120.596 120.570 0.049 0.000 2.202 519 I HA -0.215 3.955 4.170 0.000 0.000 0.242 519 I C 2.746 178.896 176.117 0.054 0.000 1.091 519 I CA 1.690 63.030 61.300 0.066 0.000 1.368 519 I CB -0.497 37.563 38.000 0.100 0.000 1.058 519 I HN 0.323 nan 8.210 nan 0.000 0.410 520 S N 0.808 116.536 115.700 0.046 0.000 2.365 520 S HA -0.278 4.192 4.470 0.000 0.000 0.225 520 S C 2.215 176.837 174.600 0.037 0.000 1.039 520 S CA 1.756 59.981 58.200 0.042 0.000 1.033 520 S CB -0.299 62.926 63.200 0.041 0.000 0.887 520 S HN 0.470 nan 8.310 nan 0.000 0.447 521 A N 1.043 123.883 122.820 0.033 0.000 1.898 521 A HA 0.065 4.385 4.320 0.000 0.000 0.216 521 A C 2.184 179.787 177.584 0.033 0.000 1.181 521 A CA 1.472 53.528 52.037 0.032 0.000 0.620 521 A CB -0.759 18.260 19.000 0.031 0.000 0.819 521 A HN 0.630 nan 8.150 nan 0.000 0.442 522 I N -0.458 120.133 120.570 0.035 0.000 2.226 522 I HA -0.182 3.988 4.170 0.000 0.000 0.245 522 I C 2.183 178.319 176.117 0.033 0.000 1.100 522 I CA 1.189 62.510 61.300 0.035 0.000 1.374 522 I CB -0.166 37.856 38.000 0.037 0.000 1.057 522 I HN 0.249 nan 8.210 nan 0.000 0.413 523 E N 0.563 120.785 120.200 0.036 0.000 2.371 523 E HA 0.031 4.381 4.350 0.000 0.000 0.194 523 E C 1.456 178.070 176.600 0.024 0.000 1.012 523 E CA 0.744 57.163 56.400 0.033 0.000 0.860 523 E CB -0.055 29.670 29.700 0.041 0.000 0.811 523 E HN 0.478 nan 8.360 nan 0.000 0.502 524 G N 2.062 110.876 108.800 0.025 0.000 2.295 524 G HA2 -0.282 3.679 3.960 0.000 0.000 0.287 524 G HA3 -0.282 3.679 3.960 0.000 0.000 0.287 524 G C 0.105 175.015 174.900 0.017 0.000 1.055 524 G CA 0.393 45.506 45.100 0.020 0.000 0.922 524 G HN 0.222 nan 8.290 nan 0.000 0.503 525 I N 0.763 121.347 120.570 0.023 0.000 2.389 525 I HA 0.334 4.505 4.170 0.000 0.000 0.288 525 I C -2.046 174.095 176.117 0.041 0.000 0.999 525 I CA -2.706 58.605 61.300 0.017 0.000 1.129 525 I CB 2.273 40.281 38.000 0.013 0.000 1.288 525 I HN -0.109 nan 8.210 nan 0.000 0.444 526 P HA 0.195 nan 4.420 nan 0.000 0.274 526 P C -0.860 176.576 177.300 0.226 0.000 1.246 526 P CA -0.292 62.884 63.100 0.126 0.000 0.795 526 P CB 0.879 32.661 31.700 0.137 0.000 1.006 527 V N 1.314 121.365 119.914 0.228 0.000 2.555 527 V HA 0.210 4.330 4.120 0.000 0.000 0.302 527 V C 0.012 176.127 176.094 0.036 0.000 1.038 527 V CA -0.606 61.787 62.300 0.156 0.000 0.887 527 V CB 1.700 33.557 31.823 0.057 0.000 0.991 527 V HN 0.490 nan 8.190 nan 0.000 0.434 528 D N 3.368 123.667 120.400 -0.169 0.000 2.401 528 D HA 0.058 4.698 4.640 0.000 0.000 0.254 528 D C 0.964 177.082 176.300 -0.304 0.000 1.192 528 D CA 0.149 53.759 54.000 -0.650 0.000 0.885 528 D CB 1.386 41.891 40.800 -0.492 0.000 1.147 528 D HN 0.444 nan 8.370 nan 0.000 0.478 529 Q N 1.861 121.486 119.800 -0.292 0.000 2.311 529 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 529 Q C 1.791 177.737 176.000 -0.091 0.000 0.954 529 Q CA 0.569 56.300 55.803 -0.119 0.000 0.885 529 Q CB -0.176 28.527 28.738 -0.059 0.000 0.963 529 Q HN 0.589 nan 8.270 nan 0.000 0.471 530 S N -0.816 114.804 115.700 -0.133 0.000 2.522 530 S HA 0.049 4.520 4.470 0.000 0.000 0.227 530 S C 0.908 175.465 174.600 -0.073 0.000 0.986 530 S CA -0.224 57.927 58.200 -0.081 0.000 0.929 530 S CB 0.066 63.217 63.200 -0.082 0.000 0.769 530 S HN 0.004 nan 8.310 nan 0.000 0.529 531 V N 2.694 122.556 119.914 -0.087 0.000 2.318 531 V HA 0.696 4.816 4.120 0.000 0.000 0.271 531 V C 0.642 176.693 176.094 -0.070 0.000 1.030 531 V CA -0.717 61.542 62.300 -0.068 0.000 0.844 531 V CB -0.012 31.781 31.823 -0.050 0.000 1.015 531 V HN 0.554 nan 8.190 nan 0.000 0.460 532 A N 6.858 129.630 122.820 -0.081 0.000 2.366 532 A HA 0.880 5.201 4.320 0.000 0.000 0.249 532 A C -0.080 177.457 177.584 -0.077 0.000 1.084 532 A CA -0.296 51.686 52.037 -0.092 0.000 0.794 532 A CB 0.560 19.489 19.000 -0.118 0.000 1.034 532 A HN 1.127 nan 8.150 nan 0.000 0.491 533 M N 0.355 119.912 119.600 -0.071 0.000 2.413 533 M HA 0.674 5.154 4.480 0.000 0.000 0.287 533 M C -0.945 175.323 176.300 -0.054 0.000 1.186 533 M CA -0.297 54.968 55.300 -0.058 0.000 0.927 533 M CB 2.060 34.635 32.600 -0.042 0.000 1.715 533 M HN 0.632 nan 8.290 nan 0.000 0.478 534 T N 1.288 115.813 114.554 -0.049 0.000 2.912 534 T HA 0.953 5.303 4.350 0.000 0.000 0.299 534 T C -0.655 174.027 174.700 -0.030 0.000 1.052 534 T CA 0.413 62.488 62.100 -0.041 0.000 0.996 534 T CB 1.857 70.696 68.868 -0.049 0.000 1.070 534 T HN 1.568 nan 8.240 nan 0.000 0.465 535 G N 1.710 110.499 108.800 -0.020 0.000 2.350 535 G HA2 0.407 4.367 3.960 0.000 0.000 0.305 535 G HA3 0.407 4.367 3.960 0.000 0.000 0.305 535 G C -1.437 173.463 174.900 0.000 0.000 1.479 535 G CA -0.683 44.411 45.100 -0.010 0.000 0.949 535 G HN 0.785 nan 8.290 nan 0.000 0.651 536 S N -0.246 115.457 115.700 0.004 0.000 2.437 536 S HA 0.559 5.029 4.470 0.000 0.000 0.305 536 S C -0.227 174.385 174.600 0.020 0.000 1.109 536 S CA -0.552 57.654 58.200 0.011 0.000 1.099 536 S CB 1.530 64.734 63.200 0.007 0.000 1.004 536 S HN 0.903 nan 8.310 nan 0.000 0.475 537 L N 4.677 125.917 121.223 0.028 0.000 2.315 537 L HA 0.381 4.721 4.340 0.000 0.000 0.283 537 L C 0.628 177.517 176.870 0.032 0.000 1.089 537 L CA 0.079 54.942 54.840 0.039 0.000 0.833 537 L CB 0.478 42.566 42.059 0.050 0.000 1.170 537 L HN 0.735 nan 8.230 nan 0.000 0.442 538 S N 3.707 119.426 115.700 0.031 0.000 2.576 538 S HA 0.069 4.539 4.470 0.000 0.000 0.272 538 S C 1.565 176.177 174.600 0.021 0.000 1.352 538 S CA -0.100 58.113 58.200 0.022 0.000 1.021 538 S CB 0.860 64.072 63.200 0.020 0.000 0.887 538 S HN 0.965 nan 8.310 nan 0.000 0.542 539 V N 0.618 120.537 119.914 0.008 0.000 2.720 539 V HA -0.058 4.062 4.120 0.000 0.000 0.256 539 V C 1.773 177.855 176.094 -0.021 0.000 1.082 539 V CA 1.717 64.014 62.300 -0.005 0.000 1.101 539 V CB -1.141 30.674 31.823 -0.013 0.000 0.693 539 V HN 0.898 nan 8.190 nan 0.000 0.479 540 K N 0.911 121.304 120.400 -0.012 0.000 2.444 540 K HA 0.402 4.722 4.320 0.000 0.000 0.193 540 K C 1.449 178.057 176.600 0.013 0.000 1.024 540 K CA 0.599 56.873 56.287 -0.021 0.000 1.077 540 K CB 0.230 32.723 32.500 -0.012 0.000 0.833 540 K HN 0.755 nan 8.250 nan 0.000 0.517 541 G N 1.420 110.252 108.800 0.052 0.000 2.157 541 G HA2 -0.201 3.759 3.960 0.000 0.000 0.239 541 G HA3 -0.201 3.759 3.960 0.000 0.000 0.239 541 G C -0.325 174.648 174.900 0.121 0.000 0.982 541 G CA -0.359 44.818 45.100 0.128 0.000 0.650 541 G HN 0.219 nan 8.290 nan 0.000 0.527 542 E N 0.152 120.398 120.200 0.076 0.000 2.383 542 E HA 0.406 4.756 4.350 0.000 0.000 0.264 542 E C 0.354 176.984 176.600 0.051 0.000 1.050 542 E CA -0.307 56.129 56.400 0.061 0.000 0.896 542 E CB 1.968 31.693 29.700 0.041 0.000 0.982 542 E HN 0.185 nan 8.360 nan 0.000 0.424 543 V N 4.488 124.427 119.914 0.042 0.000 2.364 543 V HA 0.201 4.321 4.120 0.000 0.000 0.272 543 V C 0.386 176.490 176.094 0.017 0.000 1.036 543 V CA -0.414 61.902 62.300 0.028 0.000 0.880 543 V CB 0.258 32.093 31.823 0.020 0.000 0.991 543 V HN 0.388 nan 8.190 nan 0.000 0.460 544 L N 7.775 129.006 121.223 0.013 0.000 2.343 544 L HA 0.526 4.866 4.340 0.000 0.000 0.275 544 L C -2.037 174.834 176.870 0.001 0.000 1.056 544 L CA -1.942 52.902 54.840 0.008 0.000 0.804 544 L CB 1.482 43.546 42.059 0.008 0.000 1.203 544 L HN 0.380 nan 8.230 nan 0.000 0.440 545 P HA 0.151 nan 4.420 nan 0.000 0.270 545 P C -0.894 176.402 177.300 -0.008 0.000 1.223 545 P CA -0.133 62.963 63.100 -0.007 0.000 0.785 545 P CB 1.156 32.852 31.700 -0.006 0.000 0.923 546 V N -2.548 117.359 119.914 -0.012 0.000 3.182 546 V HA 0.903 5.023 4.120 0.000 0.000 0.308 546 V C 0.139 176.223 176.094 -0.016 0.000 1.240 546 V CA -0.914 61.377 62.300 -0.015 0.000 1.063 546 V CB 1.312 33.123 31.823 -0.019 0.000 1.076 546 V HN 0.703 nan 8.190 nan 0.000 0.446 547 G N -0.855 107.934 108.800 -0.018 0.000 2.522 547 G HA2 0.578 4.538 3.960 0.000 0.000 0.304 547 G HA3 0.578 4.538 3.960 0.000 0.000 0.304 547 G C 0.957 175.845 174.900 -0.021 0.000 1.210 547 G CA -0.215 44.874 45.100 -0.017 0.000 0.960 547 G HN 2.473 nan 8.290 nan 0.000 0.497 548 G N -1.833 106.956 108.800 -0.018 0.000 2.168 548 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 548 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 548 G C 1.221 176.107 174.900 -0.023 0.000 0.997 548 G CA 0.877 45.965 45.100 -0.020 0.000 0.708 548 G HN 1.287 nan 8.290 nan 0.000 0.520 549 V N 0.129 120.030 119.914 -0.022 0.000 2.392 549 V HA -0.171 3.949 4.120 0.000 0.000 0.249 549 V C 2.858 178.937 176.094 -0.024 0.000 1.059 549 V CA 3.401 65.686 62.300 -0.026 0.000 1.051 549 V CB -0.468 31.341 31.823 -0.024 0.000 0.658 549 V HN 0.574 nan 8.190 nan 0.000 0.455 550 T N -0.644 113.902 114.554 -0.015 0.000 2.737 550 T HA -0.204 4.146 4.350 0.000 0.000 0.265 550 T C 1.799 176.494 174.700 -0.008 0.000 1.038 550 T CA 1.766 63.862 62.100 -0.007 0.000 1.144 550 T CB -0.217 68.653 68.868 0.004 0.000 0.866 550 T HN 0.578 nan 8.240 nan 0.000 0.434 551 Q N 0.842 120.636 119.800 -0.010 0.000 2.030 551 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 551 Q C 2.436 178.420 176.000 -0.027 0.000 0.986 551 Q CA 1.490 57.287 55.803 -0.011 0.000 0.843 551 Q CB -0.166 28.565 28.738 -0.012 0.000 0.904 551 Q HN 0.447 nan 8.270 nan 0.000 0.420 552 K N 0.362 120.740 120.400 -0.037 0.000 2.057 552 K HA -0.124 4.196 4.320 0.000 0.000 0.207 552 K C 2.026 178.585 176.600 -0.067 0.000 1.049 552 K CA 1.174 57.428 56.287 -0.055 0.000 0.931 552 K CB -0.115 32.350 32.500 -0.058 0.000 0.714 552 K HN 0.188 nan 8.250 nan 0.000 0.440 553 I N 1.477 122.012 120.570 -0.059 0.000 2.226 553 I HA -0.279 3.891 4.170 0.000 0.000 0.245 553 I C 2.047 178.109 176.117 -0.093 0.000 1.100 553 I CA 1.371 62.629 61.300 -0.071 0.000 1.374 553 I CB -0.335 37.632 38.000 -0.055 0.000 1.057 553 I HN 0.234 nan 8.210 nan 0.000 0.413 554 E N 1.214 121.369 120.200 -0.076 0.000 2.118 554 E HA -0.222 4.128 4.350 0.000 0.000 0.195 554 E C 2.330 178.871 176.600 -0.098 0.000 0.992 554 E CA 1.375 57.716 56.400 -0.099 0.000 0.804 554 E CB -0.237 29.452 29.700 -0.017 0.000 0.741 554 E HN 0.554 nan 8.360 nan 0.000 0.458 555 A N 1.735 124.513 122.820 -0.071 0.000 1.930 555 A HA -0.001 4.319 4.320 0.000 0.000 0.217 555 A C 2.446 179.973 177.584 -0.096 0.000 1.175 555 A CA 1.443 53.440 52.037 -0.067 0.000 0.627 555 A CB -0.505 18.455 19.000 -0.066 0.000 0.815 555 A HN 0.279 nan 8.150 nan 0.000 0.443 556 A N 0.120 122.870 122.820 -0.116 0.000 1.902 556 A HA -0.084 4.236 4.320 0.000 0.000 0.217 556 A C 2.099 179.622 177.584 -0.102 0.000 1.181 556 A CA 1.508 53.471 52.037 -0.124 0.000 0.623 556 A CB -0.618 18.312 19.000 -0.117 0.000 0.818 556 A HN 0.499 nan 8.150 nan 0.000 0.443 557 I N -0.892 119.601 120.570 -0.128 0.000 2.099 557 I HA -0.329 3.841 4.170 0.000 0.000 0.239 557 I C 2.737 178.796 176.117 -0.097 0.000 1.066 557 I CA 1.835 63.042 61.300 -0.154 0.000 1.324 557 I CB -0.478 37.324 38.000 -0.330 0.000 1.037 557 I HN 0.308 nan 8.210 nan 0.000 0.401 558 Q N 0.452 120.202 119.800 -0.083 0.000 2.234 558 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 558 Q C 2.049 178.069 176.000 0.034 0.000 0.980 558 Q CA 1.680 57.473 55.803 -0.017 0.000 0.869 558 Q CB -0.271 28.467 28.738 0.000 0.000 0.912 558 Q HN 0.582 nan 8.270 nan 0.000 0.436 559 A N -0.792 122.051 122.820 0.037 0.000 2.238 559 A HA 0.359 4.679 4.320 0.000 0.000 0.208 559 A C 1.463 179.120 177.584 0.122 0.000 1.177 559 A CA 0.685 52.804 52.037 0.136 0.000 0.804 559 A CB -0.397 18.646 19.000 0.072 0.000 0.823 559 A HN 0.415 nan 8.150 nan 0.000 0.482 560 G N -1.168 107.659 108.800 0.046 0.000 2.136 560 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 560 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 560 G C 0.034 174.948 174.900 0.023 0.000 0.989 560 G CA 0.293 45.416 45.100 0.038 0.000 0.682 560 G HN 0.439 nan 8.290 nan 0.000 0.522 561 L N -0.072 121.149 121.223 -0.004 0.000 2.397 561 L HA 0.360 4.700 4.340 0.000 0.000 0.271 561 L C 1.888 178.738 176.870 -0.033 0.000 1.148 561 L CA -0.507 54.317 54.840 -0.026 0.000 0.825 561 L CB 0.702 42.723 42.059 -0.062 0.000 1.117 561 L HN 0.000 nan 8.230 nan 0.000 0.456 562 K N 1.794 122.175 120.400 -0.031 0.000 2.116 562 K HA 0.086 4.406 4.320 0.000 0.000 0.203 562 K C 0.042 176.621 176.600 -0.034 0.000 1.052 562 K CA 1.028 57.298 56.287 -0.027 0.000 0.952 562 K CB 0.187 32.675 32.500 -0.020 0.000 0.729 562 K HN 0.511 nan 8.250 nan 0.000 0.446 563 K N 0.359 120.733 120.400 -0.043 0.000 2.482 563 K HA 0.407 4.727 4.320 0.000 0.000 0.257 563 K C -1.585 174.978 176.600 -0.063 0.000 0.969 563 K CA -0.648 55.611 56.287 -0.047 0.000 0.842 563 K CB 3.170 35.648 32.500 -0.037 0.000 1.359 563 K HN -0.220 nan 8.250 nan 0.000 0.441 564 V N 3.666 123.537 119.914 -0.070 0.000 2.524 564 V HA 0.424 4.544 4.120 0.000 0.000 0.297 564 V C -1.212 174.828 176.094 -0.090 0.000 1.035 564 V CA -0.669 61.584 62.300 -0.078 0.000 0.867 564 V CB 1.128 32.905 31.823 -0.077 0.000 1.004 564 V HN 0.633 nan 8.190 nan 0.000 0.426 565 I N 8.202 128.714 120.570 -0.096 0.000 2.441 565 I HA 0.459 4.630 4.170 0.000 0.000 0.287 565 I C 0.210 176.277 176.117 -0.083 0.000 1.049 565 I CA 0.087 61.321 61.300 -0.111 0.000 1.381 565 I CB 0.961 38.895 38.000 -0.111 0.000 1.409 565 I HN 0.666 nan 8.210 nan 0.000 0.523 566 I N 4.462 124.984 120.570 -0.080 0.000 2.969 566 I HA 0.648 4.818 4.170 0.000 0.000 0.307 566 I C -2.848 173.241 176.117 -0.047 0.000 1.149 566 I CA -2.906 58.360 61.300 -0.056 0.000 1.008 566 I CB 2.223 40.194 38.000 -0.048 0.000 1.232 566 I HN 0.171 nan 8.210 nan 0.000 0.435 567 P HA 0.073 nan 4.420 nan 0.000 0.264 567 P C 0.133 177.420 177.300 -0.021 0.000 1.193 567 P CA -0.073 63.014 63.100 -0.021 0.000 0.763 567 P CB 0.734 32.426 31.700 -0.014 0.000 0.810 568 K N 2.938 123.328 120.400 -0.017 0.000 2.113 568 K HA -0.225 4.096 4.320 0.000 0.000 0.208 568 K C 0.694 177.288 176.600 -0.010 0.000 1.047 568 K CA 1.693 57.971 56.287 -0.014 0.000 0.928 568 K CB -0.230 32.265 32.500 -0.007 0.000 0.716 568 K HN 0.378 nan 8.250 nan 0.000 0.446 569 D N 0.237 120.633 120.400 -0.007 0.000 2.392 569 D HA -0.085 4.555 4.640 0.000 0.000 0.228 569 D C 0.540 176.836 176.300 -0.008 0.000 1.003 569 D CA 0.838 54.835 54.000 -0.005 0.000 0.917 569 D CB -0.187 40.611 40.800 -0.002 0.000 0.890 569 D HN 0.364 nan 8.370 nan 0.000 0.532 570 N N -0.309 118.384 118.700 -0.012 0.000 2.236 570 N HA 0.073 4.813 4.740 0.000 0.000 0.196 570 N C 1.476 176.977 175.510 -0.014 0.000 1.114 570 N CA -0.285 52.757 53.050 -0.014 0.000 0.859 570 N CB 0.669 39.145 38.487 -0.018 0.000 0.982 570 N HN -0.018 nan 8.380 nan 0.000 0.493 571 I N 1.858 122.420 120.570 -0.014 0.000 2.208 571 I HA -0.254 3.916 4.170 0.000 0.000 0.245 571 I C 1.312 177.423 176.117 -0.010 0.000 1.097 571 I CA 1.616 62.907 61.300 -0.014 0.000 1.363 571 I CB -0.836 37.157 38.000 -0.013 0.000 1.051 571 I HN 0.314 nan 8.210 nan 0.000 0.413 572 D N -0.334 120.061 120.400 -0.008 0.000 2.371 572 D HA -0.143 4.497 4.640 0.000 0.000 0.221 572 D C 1.159 177.456 176.300 -0.005 0.000 0.986 572 D CA 0.537 54.534 54.000 -0.005 0.000 0.899 572 D CB -0.527 40.270 40.800 -0.004 0.000 0.902 572 D HN 0.303 nan 8.370 nan 0.000 0.530 573 D N 0.091 120.487 120.400 -0.007 0.000 2.339 573 D HA 0.038 4.678 4.640 0.000 0.000 0.217 573 D C 0.066 176.363 176.300 -0.006 0.000 1.050 573 D CA 0.023 54.019 54.000 -0.006 0.000 0.856 573 D CB 0.852 41.646 40.800 -0.009 0.000 0.922 573 D HN 0.094 nan 8.370 nan 0.000 0.518 574 V N 2.287 122.197 119.914 -0.006 0.000 2.372 574 V HA 0.130 4.250 4.120 0.000 0.000 0.261 574 V C 0.640 176.736 176.094 0.003 0.000 1.055 574 V CA -0.001 62.297 62.300 -0.004 0.000 0.930 574 V CB 0.852 32.670 31.823 -0.008 0.000 1.031 574 V HN 0.033 nan 8.190 nan 0.000 0.479 575 L N 6.757 127.984 121.223 0.008 0.000 2.784 575 L HA 0.423 4.763 4.340 0.000 0.000 0.241 575 L C -0.224 176.660 176.870 0.023 0.000 1.352 575 L CA -0.175 54.671 54.840 0.011 0.000 0.911 575 L CB 0.359 42.422 42.059 0.007 0.000 1.227 575 L HN 0.464 nan 8.230 nan 0.000 0.501 576 L N 1.315 122.558 121.223 0.034 0.000 2.416 576 L HA 0.117 4.458 4.340 0.000 0.000 0.272 576 L C 0.211 177.104 176.870 0.038 0.000 1.161 576 L CA -0.394 54.484 54.840 0.064 0.000 0.845 576 L CB 0.436 42.547 42.059 0.087 0.000 1.119 576 L HN 0.373 nan 8.230 nan 0.000 0.464 577 D N 2.952 123.363 120.400 0.019 0.000 2.365 577 D HA 0.309 4.950 4.640 0.000 0.000 0.237 577 D C 0.262 176.528 176.300 -0.057 0.000 1.190 577 D CA -0.559 53.417 54.000 -0.039 0.000 0.867 577 D CB 1.130 41.875 40.800 -0.091 0.000 1.050 577 D HN 0.621 nan 8.370 nan 0.000 0.491 578 A N 2.689 125.495 122.820 -0.024 0.000 2.475 578 A HA -0.065 4.255 4.320 0.000 0.000 0.289 578 A C 1.044 178.610 177.584 -0.030 0.000 0.889 578 A CA 1.602 53.629 52.037 -0.015 0.000 1.134 578 A CB -0.673 18.318 19.000 -0.015 0.000 0.732 578 A HN 0.924 nan 8.150 nan 0.000 0.377 579 E N 0.127 120.332 120.200 0.008 0.000 3.545 579 E HA -0.218 4.132 4.350 0.000 0.000 0.138 579 E C 1.060 177.737 176.600 0.129 0.000 0.785 579 E CA 0.820 57.238 56.400 0.031 0.000 2.948 579 E CB -1.239 28.440 29.700 -0.035 0.000 1.315 579 E HN 0.881 nan 8.360 nan 0.000 0.717 580 H N 2.043 121.111 119.070 -0.003 0.000 2.353 580 H HA -0.020 4.537 4.556 0.000 0.000 0.300 580 H C 0.723 176.047 175.328 -0.006 0.000 1.090 580 H CA 1.708 57.754 56.048 -0.004 0.000 1.327 580 H CB -0.379 29.380 29.762 -0.005 0.000 1.383 580 H HN 0.326 nan 8.280 nan 0.000 0.508 581 E N 0.518 120.794 120.200 0.126 0.000 2.392 581 E HA 0.195 4.545 4.350 0.000 0.000 0.264 581 E C 1.331 177.957 176.600 0.044 0.000 1.024 581 E CA 0.428 56.862 56.400 0.057 0.000 0.903 581 E CB 0.653 30.376 29.700 0.038 0.000 0.963 581 E HN 0.460 nan 8.360 nan 0.000 0.432 582 G N 3.889 112.703 108.800 0.024 0.000 2.336 582 G HA2 -0.334 3.627 3.960 0.000 0.000 0.233 582 G HA3 -0.334 3.627 3.960 0.000 0.000 0.233 582 G C 1.042 175.953 174.900 0.018 0.000 1.053 582 G CA 0.331 45.444 45.100 0.021 0.000 0.625 582 G HN 0.487 nan 8.290 nan 0.000 0.511 583 K N -0.074 120.340 120.400 0.023 0.000 2.296 583 K HA 0.363 4.684 4.320 0.000 0.000 0.200 583 K C 0.861 177.448 176.600 -0.022 0.000 1.048 583 K CA 0.851 57.140 56.287 0.004 0.000 0.966 583 K CB 0.615 33.111 32.500 -0.008 0.000 0.754 583 K HN 0.572 nan 8.250 nan 0.000 0.466 584 I N 0.182 120.737 120.570 -0.025 0.000 2.827 584 I HA 0.093 4.263 4.170 0.000 0.000 0.298 584 I C -1.254 174.847 176.117 -0.026 0.000 1.235 584 I CA -0.768 60.511 61.300 -0.035 0.000 1.021 584 I CB 2.664 40.628 38.000 -0.060 0.000 1.259 584 I HN -0.138 nan 8.210 nan 0.000 0.427 585 E N 4.819 125.003 120.200 -0.027 0.000 2.259 585 E HA 0.335 4.686 4.350 0.000 0.000 0.281 585 E C -1.354 175.221 176.600 -0.043 0.000 1.037 585 E CA -0.436 55.948 56.400 -0.027 0.000 0.854 585 E CB 1.249 30.937 29.700 -0.021 0.000 1.051 585 E HN 0.366 nan 8.360 nan 0.000 0.409 586 V N 6.958 126.846 119.914 -0.043 0.000 2.333 586 V HA 0.251 4.371 4.120 0.000 0.000 0.274 586 V C 0.023 176.074 176.094 -0.072 0.000 1.028 586 V CA -0.386 61.880 62.300 -0.055 0.000 0.851 586 V CB 0.847 32.646 31.823 -0.041 0.000 1.000 586 V HN 0.581 nan 8.190 nan 0.000 0.456 587 I N 8.815 129.320 120.570 -0.109 0.000 2.330 587 I HA 0.347 4.518 4.170 0.000 0.000 0.286 587 I C -2.167 173.857 176.117 -0.156 0.000 1.025 587 I CA -1.792 59.408 61.300 -0.167 0.000 1.197 587 I CB 1.910 39.733 38.000 -0.295 0.000 1.358 587 I HN 0.428 nan 8.210 nan 0.000 0.467 588 P HA 0.263 nan 4.420 nan 0.000 0.284 588 P C -0.832 176.418 177.300 -0.083 0.000 1.253 588 P CA -0.207 62.845 63.100 -0.080 0.000 0.800 588 P CB 1.887 33.558 31.700 -0.048 0.000 0.961 589 V N -0.615 119.261 119.914 -0.063 0.000 3.040 589 V HA 0.552 4.672 4.120 0.000 0.000 0.312 589 V C 0.639 176.728 176.094 -0.008 0.000 1.115 589 V CA -0.515 61.762 62.300 -0.038 0.000 0.998 589 V CB 1.464 33.262 31.823 -0.041 0.000 1.042 589 V HN 0.406 nan 8.190 nan 0.000 0.433 590 S N 0.836 116.543 115.700 0.012 0.000 2.514 590 S HA 0.431 4.901 4.470 0.000 0.000 0.223 590 S C 0.530 175.156 174.600 0.042 0.000 1.046 590 S CA 0.066 58.281 58.200 0.025 0.000 0.914 590 S CB 0.050 63.269 63.200 0.032 0.000 0.807 590 S HN 0.803 nan 8.310 nan 0.000 0.497 591 R N -0.132 120.398 120.500 0.050 0.000 2.725 591 R HA 0.408 4.749 4.340 0.000 0.000 0.277 591 R C 0.172 176.517 176.300 0.074 0.000 0.987 591 R CA -0.506 55.643 56.100 0.082 0.000 0.901 591 R CB 1.127 31.486 30.300 0.098 0.000 1.207 591 R HN 0.038 nan 8.270 nan 0.000 0.463 592 I N 2.625 123.268 120.570 0.122 0.000 2.423 592 I HA -0.286 3.884 4.170 0.000 0.000 0.254 592 I C 1.752 177.856 176.117 -0.021 0.000 1.151 592 I CA 1.704 63.069 61.300 0.108 0.000 1.421 592 I CB -0.160 37.965 38.000 0.208 0.000 1.079 592 I HN 0.681 nan 8.210 nan 0.000 0.431 593 N N 0.449 119.092 118.700 -0.094 0.000 2.166 593 N HA -0.253 4.487 4.740 0.000 0.000 0.186 593 N C 1.599 176.941 175.510 -0.280 0.000 1.019 593 N CA 1.785 54.521 53.050 -0.522 0.000 0.856 593 N CB -0.778 37.437 38.487 -0.454 0.000 0.993 593 N HN 0.519 nan 8.380 nan 0.000 0.426 594 E N 0.617 120.769 120.200 -0.080 0.000 2.110 594 E HA -0.085 4.265 4.350 0.000 0.000 0.193 594 E C 2.160 178.843 176.600 0.139 0.000 0.988 594 E CA 1.164 57.595 56.400 0.051 0.000 0.804 594 E CB 0.022 29.776 29.700 0.089 0.000 0.745 594 E HN 0.159 nan 8.360 nan 0.000 0.458 595 V N 1.373 121.310 119.914 0.039 0.000 2.307 595 V HA -0.254 3.867 4.120 0.000 0.000 0.245 595 V C 2.297 178.404 176.094 0.021 0.000 1.045 595 V CA 1.503 63.827 62.300 0.040 0.000 1.024 595 V CB -0.496 31.333 31.823 0.010 0.000 0.651 595 V HN 0.263 nan 8.190 nan 0.000 0.449 596 L N -0.477 120.703 121.223 -0.071 0.000 2.046 596 L HA -0.163 4.177 4.340 0.000 0.000 0.208 596 L C 2.724 179.535 176.870 -0.098 0.000 1.077 596 L CA 1.508 56.288 54.840 -0.101 0.000 0.747 596 L CB -0.692 41.236 42.059 -0.218 0.000 0.896 596 L HN 0.359 nan 8.230 nan 0.000 0.432 597 E N -0.169 119.941 120.200 -0.149 0.000 2.085 597 E HA -0.234 4.117 4.350 0.000 0.000 0.194 597 E C 2.034 178.522 176.600 -0.187 0.000 0.994 597 E CA 1.516 57.802 56.400 -0.190 0.000 0.801 597 E CB -0.123 29.423 29.700 -0.258 0.000 0.743 597 E HN 0.635 nan 8.360 nan 0.000 0.453 598 H N -1.156 117.883 119.070 -0.052 0.000 2.529 598 H HA -0.053 4.503 4.556 0.000 0.000 0.277 598 H C 1.898 177.223 175.328 -0.004 0.000 0.999 598 H CA 1.229 57.262 56.048 -0.025 0.000 1.256 598 H CB 0.435 30.179 29.762 -0.031 0.000 1.402 598 H HN 0.110 nan 8.280 nan 0.000 0.566 599 V N -3.094 116.874 119.914 0.090 0.000 3.539 599 V HA 0.234 4.354 4.120 0.000 0.000 0.262 599 V C 0.558 176.728 176.094 0.127 0.000 1.381 599 V CA -0.214 62.135 62.300 0.083 0.000 1.060 599 V CB 0.051 31.900 31.823 0.043 0.000 0.842 599 V HN 0.021 nan 8.190 nan 0.000 0.445 600 L N 2.624 123.896 121.223 0.081 0.000 2.416 600 L HA 0.313 4.653 4.340 0.000 0.000 0.272 600 L C 0.678 177.613 176.870 0.109 0.000 1.161 600 L CA 0.239 55.132 54.840 0.089 0.000 0.845 600 L CB 0.750 42.817 42.059 0.013 0.000 1.119 600 L HN 0.411 nan 8.230 nan 0.000 0.464 601 E N 2.836 123.090 120.200 0.090 0.000 2.465 601 E HA -0.053 4.297 4.350 0.000 0.000 0.260 601 E C -0.657 175.856 176.600 -0.145 0.000 0.980 601 E CA -0.676 55.607 56.400 -0.196 0.000 0.927 601 E CB 0.605 29.972 29.700 -0.556 0.000 0.934 601 E HN 0.397 nan 8.360 nan 0.000 0.459 602 D N 2.439 122.751 120.400 -0.147 0.000 2.449 602 D HA 0.346 4.986 4.640 0.000 0.000 0.236 602 D C 0.358 176.595 176.300 -0.104 0.000 1.149 602 D CA 1.055 54.995 54.000 -0.100 0.000 0.878 602 D CB 1.200 41.951 40.800 -0.082 0.000 1.198 602 D HN 0.685 nan 8.370 nan 0.000 0.446 603 G N 0.436 109.192 108.800 -0.074 0.000 2.361 603 G HA2 -0.049 3.911 3.960 0.000 0.000 0.305 603 G HA3 -0.049 3.911 3.960 0.000 0.000 0.305 603 G C 0.333 175.205 174.900 -0.046 0.000 1.367 603 G CA -0.667 44.395 45.100 -0.062 0.000 0.951 603 G HN 0.307 nan 8.290 nan 0.000 0.615 604 K N -0.076 120.302 120.400 -0.036 0.000 2.103 604 K HA -0.077 4.243 4.320 0.000 0.000 0.207 604 K C 2.466 179.054 176.600 -0.020 0.000 1.048 604 K CA 1.802 58.073 56.287 -0.026 0.000 0.930 604 K CB -0.073 32.414 32.500 -0.021 0.000 0.716 604 K HN 0.427 nan 8.250 nan 0.000 0.444 605 K N 0.897 121.284 120.400 -0.021 0.000 2.002 605 K HA -0.182 4.138 4.320 0.000 0.000 0.209 605 K C 2.138 178.732 176.600 -0.010 0.000 1.048 605 K CA 1.518 57.797 56.287 -0.012 0.000 0.930 605 K CB -0.093 32.399 32.500 -0.012 0.000 0.714 605 K HN 0.039 nan 8.250 nan 0.000 0.438 606 K N 1.092 121.478 120.400 -0.023 0.000 2.020 606 K HA -0.230 4.090 4.320 0.000 0.000 0.212 606 K C 1.809 178.389 176.600 -0.034 0.000 1.050 606 K CA 2.026 58.294 56.287 -0.032 0.000 0.929 606 K CB -0.083 32.388 32.500 -0.048 0.000 0.714 606 K HN 0.060 nan 8.250 nan 0.000 0.443 607 N N 0.730 119.409 118.700 -0.034 0.000 2.061 607 N HA -0.223 4.518 4.740 0.000 0.000 0.193 607 N C 1.807 177.309 175.510 -0.013 0.000 1.030 607 N CA 1.148 54.180 53.050 -0.030 0.000 0.856 607 N CB -0.464 38.007 38.487 -0.027 0.000 1.023 607 N HN 0.227 nan 8.380 nan 0.000 0.424 608 R N 0.827 121.324 120.500 -0.005 0.000 2.096 608 R HA -0.045 4.295 4.340 0.000 0.000 0.235 608 R C 2.035 178.353 176.300 0.030 0.000 1.127 608 R CA 0.706 56.812 56.100 0.009 0.000 0.968 608 R CB -0.701 29.603 30.300 0.007 0.000 0.861 608 R HN 0.244 nan 8.270 nan 0.000 0.440 609 L N 0.596 121.842 121.223 0.037 0.000 2.056 609 L HA -0.120 4.220 4.340 0.000 0.000 0.207 609 L C 2.179 179.131 176.870 0.136 0.000 1.078 609 L CA 1.581 56.476 54.840 0.091 0.000 0.749 609 L CB -0.462 41.646 42.059 0.080 0.000 0.901 609 L HN 0.066 nan 8.230 nan 0.000 0.433 610 M N -0.324 119.288 119.600 0.020 0.000 2.149 610 M HA -0.161 4.319 4.480 0.000 0.000 0.261 610 M C 2.531 178.856 176.300 0.041 0.000 1.064 610 M CA 1.885 57.160 55.300 -0.043 0.000 1.102 610 M CB -1.750 30.788 32.600 -0.103 0.000 1.369 610 M HN 0.592 nan 8.290 nan 0.000 0.408 611 S N -0.548 115.176 115.700 0.041 0.000 2.402 611 S HA -0.097 4.373 4.470 0.000 0.000 0.229 611 S C 1.840 176.473 174.600 0.054 0.000 1.021 611 S CA 0.781 59.004 58.200 0.038 0.000 0.974 611 S CB -0.484 62.728 63.200 0.020 0.000 0.800 611 S HN 0.471 nan 8.310 nan 0.000 0.484 612 K N 0.454 120.894 120.400 0.066 0.000 2.360 612 K HA 0.050 4.370 4.320 0.000 0.000 0.201 612 K C -0.449 176.043 176.600 -0.181 0.000 1.046 612 K CA 0.491 56.773 56.287 -0.008 0.000 0.945 612 K CB -0.318 32.166 32.500 -0.025 0.000 0.750 612 K HN 0.452 nan 8.250 nan 0.000 0.464 613 F N 2.356 122.097 119.950 -0.349 0.000 2.512 613 F HA 0.030 4.558 4.527 0.000 0.000 0.350 613 F C 0.710 176.409 175.800 -0.167 0.000 1.212 613 F CA 0.206 57.857 58.000 -0.582 0.000 1.099 613 F CB 0.261 38.924 39.000 -0.561 0.000 1.238 613 F HN -0.227 nan 8.300 nan 0.000 0.600 614 K N 0.000 120.468 120.400 0.113 0.000 2.780 614 K HA 0.000 4.320 4.320 0.000 0.000 0.191 614 K CA 0.000 56.384 56.287 0.162 0.000 0.838 614 K CB 0.000 32.561 32.500 0.101 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543