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 1z0g_1_C DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFKE 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 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.457 176.600 -0.239 0.000 0.988 417 K CA 0.000 56.120 56.287 -0.278 0.000 0.838 417 K CB 0.000 32.243 32.500 -0.428 0.000 1.064 418 L N 1.292 122.377 121.223 -0.229 0.000 2.463 418 L HA 0.335 4.675 4.340 -0.000 0.000 0.219 418 L C 0.504 177.423 176.870 0.082 0.000 1.088 418 L CA 0.914 55.749 54.840 -0.009 0.000 0.849 418 L CB -0.355 41.771 42.059 0.113 0.000 1.012 418 L HN 0.638 nan 8.230 nan 0.000 0.468 419 F N -1.789 118.187 119.950 0.044 0.000 2.556 419 F HA 0.725 5.252 4.527 -0.000 0.000 0.327 419 F C -0.179 175.631 175.800 0.017 0.000 1.059 419 F CA -1.572 56.450 58.000 0.036 0.000 0.953 419 F CB 0.707 39.735 39.000 0.046 0.000 1.227 419 F HN -0.388 nan 8.300 nan 0.000 0.478 420 I N 1.842 122.522 120.570 0.184 0.000 2.377 420 I HA 0.210 4.380 4.170 -0.000 0.000 0.293 420 I C 0.793 177.013 176.117 0.171 0.000 0.987 420 I CA -0.394 60.965 61.300 0.099 0.000 1.185 420 I CB 1.720 39.756 38.000 0.059 0.000 1.341 420 I HN 0.966 nan 8.210 nan 0.000 0.455 421 T N 1.285 115.915 114.554 0.126 0.000 3.069 421 T HA 0.289 4.639 4.350 -0.000 0.000 0.252 421 T C 0.275 174.995 174.700 0.033 0.000 1.053 421 T CA -0.173 61.997 62.100 0.117 0.000 0.964 421 T CB 0.144 69.102 68.868 0.151 0.000 1.005 421 T HN 0.734 nan 8.240 nan 0.000 0.532 422 E N -0.255 119.950 120.200 0.007 0.000 2.429 422 E HA 0.544 4.894 4.350 -0.000 0.000 0.280 422 E C -0.159 176.423 176.600 -0.030 0.000 1.068 422 E CA -1.104 55.280 56.400 -0.027 0.000 0.837 422 E CB 0.937 30.637 29.700 -0.000 0.000 1.357 422 E HN 0.464 nan 8.360 nan 0.000 0.455 423 G N -0.367 108.411 108.800 -0.036 0.000 2.746 423 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.685 423 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.685 423 G C -1.685 173.148 174.900 -0.111 0.000 1.350 423 G CA -0.646 44.467 45.100 0.021 0.000 0.837 423 G HN 0.419 nan 8.290 nan 0.000 0.564 424 Y N 0.597 120.905 120.300 0.014 0.000 2.364 424 Y HA 0.624 5.174 4.550 -0.000 0.000 0.340 424 Y C 0.407 176.314 175.900 0.012 0.000 0.975 424 Y CA -0.590 57.517 58.100 0.012 0.000 1.089 424 Y CB 2.158 40.622 38.460 0.007 0.000 1.192 424 Y HN 0.498 nan 8.280 nan 0.000 0.454 425 E N 2.353 122.611 120.200 0.097 0.000 2.272 425 E HA 0.323 4.673 4.350 -0.000 0.000 0.269 425 E C -1.094 175.547 176.600 0.068 0.000 0.877 425 E CA -0.883 55.561 56.400 0.073 0.000 0.755 425 E CB 2.881 32.603 29.700 0.037 0.000 1.192 425 E HN 0.332 nan 8.360 nan 0.000 0.422 426 V N 1.598 121.547 119.914 0.058 0.000 2.540 426 V HA 0.157 4.277 4.120 -0.000 0.000 0.297 426 V C 1.484 177.596 176.094 0.029 0.000 1.024 426 V CA 1.540 63.866 62.300 0.045 0.000 1.105 426 V CB 0.326 32.170 31.823 0.036 0.000 0.938 426 V HN 1.039 nan 8.190 nan 0.000 0.482 427 G N 4.081 112.897 108.800 0.026 0.000 2.155 427 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 427 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 427 G C 0.272 175.174 174.900 0.003 0.000 0.983 427 G CA -0.011 45.098 45.100 0.014 0.000 0.676 427 G HN 0.555 nan 8.290 nan 0.000 0.528 428 R N -0.377 120.129 120.500 0.009 0.000 2.437 428 R HA 0.665 5.004 4.340 -0.000 0.000 0.310 428 R C -0.779 175.523 176.300 0.004 0.000 0.955 428 R CA -0.472 55.632 56.100 0.007 0.000 0.851 428 R CB 2.161 32.471 30.300 0.016 0.000 1.161 428 R HN 0.216 nan 8.270 nan 0.000 0.446 429 V N 3.335 123.251 119.914 0.004 0.000 2.733 429 V HA 0.259 4.379 4.120 -0.000 0.000 0.306 429 V C -0.449 175.652 176.094 0.013 0.000 1.084 429 V CA -1.118 61.183 62.300 0.001 0.000 0.905 429 V CB 2.450 34.272 31.823 -0.002 0.000 1.010 429 V HN 0.593 nan 8.190 nan 0.000 0.424 430 N N 3.600 122.299 118.700 -0.003 0.000 2.482 430 N HA 0.328 5.068 4.740 -0.000 0.000 0.242 430 N C 0.383 175.871 175.510 -0.037 0.000 1.100 430 N CA 0.167 53.204 53.050 -0.021 0.000 0.946 430 N CB 1.821 40.270 38.487 -0.062 0.000 1.227 430 N HN 0.925 nan 8.380 nan 0.000 0.508 431 G N 0.826 109.623 108.800 -0.006 0.000 2.588 431 G HA2 0.618 4.578 3.960 -0.000 0.000 0.281 431 G HA3 0.618 4.578 3.960 -0.000 0.000 0.281 431 G C -0.289 174.579 174.900 -0.054 0.000 1.236 431 G CA -0.395 44.702 45.100 -0.005 0.000 0.969 431 G HN 0.423 nan 8.290 nan 0.000 0.504 432 L N -0.545 120.641 121.223 -0.060 0.000 2.388 432 L HA 0.778 5.118 4.340 -0.000 0.000 0.264 432 L C 0.203 177.011 176.870 -0.104 0.000 0.998 432 L CA -0.827 53.954 54.840 -0.098 0.000 0.817 432 L CB 2.194 44.198 42.059 -0.093 0.000 1.338 432 L HN 0.774 nan 8.230 nan 0.000 0.414 433 A N 1.229 123.959 122.820 -0.150 0.000 2.533 433 A HA 0.919 5.238 4.320 -0.000 0.000 0.293 433 A C -1.342 176.143 177.584 -0.164 0.000 1.228 433 A CA -0.561 51.371 52.037 -0.175 0.000 0.689 433 A CB 2.090 20.923 19.000 -0.278 0.000 1.303 433 A HN 0.632 nan 8.150 nan 0.000 0.444 434 V N -0.736 119.084 119.914 -0.155 0.000 2.483 434 V HA 0.731 4.851 4.120 -0.000 0.000 0.297 434 V C -0.613 175.409 176.094 -0.121 0.000 1.027 434 V CA -0.587 61.645 62.300 -0.115 0.000 0.855 434 V CB 0.715 32.492 31.823 -0.077 0.000 0.995 434 V HN 0.825 nan 8.190 nan 0.000 0.424 435 I N 4.406 124.919 120.570 -0.096 0.000 2.352 435 I HA 0.780 4.949 4.170 -0.000 0.000 0.290 435 I C 1.447 177.547 176.117 -0.027 0.000 1.036 435 I CA 0.488 61.752 61.300 -0.060 0.000 1.336 435 I CB 0.366 38.364 38.000 -0.003 0.000 1.407 435 I HN 1.097 nan 8.210 nan 0.000 0.497 436 G N 5.890 114.678 108.800 -0.021 0.000 2.699 436 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.347 436 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.347 436 G C 0.576 175.460 174.900 -0.027 0.000 1.225 436 G CA 1.231 46.320 45.100 -0.018 0.000 0.973 436 G HN 0.762 nan 8.290 nan 0.000 0.551 437 E N 0.345 120.533 120.200 -0.020 0.000 2.641 437 E HA 0.316 4.665 4.350 -0.000 0.000 0.224 437 E C 2.090 178.678 176.600 -0.020 0.000 0.951 437 E CA 1.038 57.425 56.400 -0.022 0.000 1.102 437 E CB 0.505 30.194 29.700 -0.017 0.000 1.091 437 E HN 0.614 nan 8.360 nan 0.000 0.507 438 S N -0.082 115.609 115.700 -0.015 0.000 2.425 438 S HA 0.448 4.918 4.470 -0.000 0.000 0.225 438 S C 1.031 175.624 174.600 -0.012 0.000 1.024 438 S CA 0.285 58.479 58.200 -0.011 0.000 0.951 438 S CB 0.283 63.482 63.200 -0.003 0.000 0.796 438 S HN 0.215 nan 8.310 nan 0.000 0.498 439 A N -0.285 122.525 122.820 -0.017 0.000 2.601 439 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 439 A C -0.130 177.433 177.584 -0.035 0.000 1.075 439 A CA -0.439 51.588 52.037 -0.016 0.000 0.671 439 A CB 0.467 19.467 19.000 -0.001 0.000 1.277 439 A HN 0.639 nan 8.150 nan 0.000 0.417 440 G N -0.608 108.170 108.800 -0.037 0.000 2.477 440 G HA2 0.696 4.656 3.960 -0.000 0.000 0.304 440 G HA3 0.696 4.656 3.960 -0.000 0.000 0.304 440 G C -0.423 174.436 174.900 -0.068 0.000 1.175 440 G CA -0.280 44.782 45.100 -0.065 0.000 0.907 440 G HN 1.390 nan 8.290 nan 0.000 0.509 441 I N -1.653 118.847 120.570 -0.116 0.000 2.894 441 I HA 0.515 4.685 4.170 -0.000 0.000 0.302 441 I C -0.325 175.693 176.117 -0.166 0.000 1.188 441 I CA -1.381 59.852 61.300 -0.111 0.000 1.014 441 I CB 2.050 39.925 38.000 -0.209 0.000 1.242 441 I HN 0.254 nan 8.210 nan 0.000 0.430 442 V N 3.845 123.647 119.914 -0.187 0.000 2.686 442 V HA 0.224 4.344 4.120 -0.000 0.000 0.295 442 V C -0.200 175.836 176.094 -0.096 0.000 1.055 442 V CA -0.224 61.915 62.300 -0.268 0.000 1.050 442 V CB 1.311 32.696 31.823 -0.730 0.000 0.984 442 V HN 0.566 nan 8.190 nan 0.000 0.482 443 L N 8.107 129.300 121.223 -0.050 0.000 2.457 443 L HA 0.550 4.890 4.340 -0.000 0.000 0.252 443 L C -2.471 174.506 176.870 0.178 0.000 1.132 443 L CA -1.784 53.107 54.840 0.085 0.000 0.938 443 L CB 1.434 43.491 42.059 -0.004 0.000 1.246 443 L HN 0.421 nan 8.230 nan 0.000 0.476 444 P HA 0.380 nan 4.420 nan 0.000 0.286 444 P C -0.774 176.628 177.300 0.169 0.000 1.269 444 P CA 0.028 63.234 63.100 0.176 0.000 0.787 444 P CB 1.251 33.089 31.700 0.230 0.000 0.920 445 I N 3.148 123.751 120.570 0.055 0.000 2.740 445 I HA 0.516 4.686 4.170 -0.000 0.000 0.303 445 I C 0.113 176.181 176.117 -0.082 0.000 1.044 445 I CA -1.261 59.974 61.300 -0.108 0.000 1.064 445 I CB 1.677 39.566 38.000 -0.185 0.000 1.249 445 I HN 0.141 nan 8.210 nan 0.000 0.433 446 I N 2.635 123.137 120.570 -0.114 0.000 2.509 446 I HA 0.835 5.004 4.170 -0.000 0.000 0.293 446 I C -0.212 175.852 176.117 -0.087 0.000 1.020 446 I CA -0.553 60.711 61.300 -0.061 0.000 1.088 446 I CB 1.892 39.871 38.000 -0.034 0.000 1.267 446 I HN 0.600 nan 8.210 nan 0.000 0.430 447 A N 4.199 126.989 122.820 -0.050 0.000 2.356 447 A HA 0.925 5.245 4.320 -0.000 0.000 0.323 447 A C -0.752 176.841 177.584 0.015 0.000 1.119 447 A CA -0.499 51.525 52.037 -0.022 0.000 0.790 447 A CB 1.291 20.276 19.000 -0.025 0.000 1.273 447 A HN 0.781 nan 8.150 nan 0.000 0.452 448 E N -0.079 120.156 120.200 0.058 0.000 2.321 448 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 448 E C -1.364 175.338 176.600 0.168 0.000 0.902 448 E CA -0.754 55.693 56.400 0.077 0.000 0.758 448 E CB 2.506 32.225 29.700 0.030 0.000 1.213 448 E HN 0.739 nan 8.360 nan 0.000 0.426 449 V N -0.331 119.661 119.914 0.129 0.000 2.555 449 V HA 0.849 4.969 4.120 -0.000 0.000 0.302 449 V C -0.250 175.930 176.094 0.145 0.000 1.038 449 V CA -0.445 61.939 62.300 0.140 0.000 0.887 449 V CB 1.445 33.309 31.823 0.068 0.000 0.991 449 V HN 0.777 nan 8.190 nan 0.000 0.434 450 T N 1.871 116.534 114.554 0.181 0.000 2.924 450 T HA 0.747 5.097 4.350 -0.000 0.000 0.291 450 T C -3.065 171.685 174.700 0.084 0.000 1.045 450 T CA -2.371 59.810 62.100 0.135 0.000 1.015 450 T CB 1.682 70.673 68.868 0.204 0.000 1.103 450 T HN 0.620 nan 8.240 nan 0.000 0.496 451 P HA 0.084 nan 4.420 nan 0.000 0.264 451 P C 1.099 178.419 177.300 0.033 0.000 1.183 451 P CA -0.088 63.033 63.100 0.035 0.000 0.763 451 P CB 0.479 32.196 31.700 0.028 0.000 0.807 452 S N 4.570 120.281 115.700 0.017 0.000 2.442 452 S HA -0.121 4.349 4.470 -0.000 0.000 0.236 452 S C 0.967 175.576 174.600 0.015 0.000 1.007 452 S CA 0.828 59.035 58.200 0.011 0.000 0.965 452 S CB -1.179 62.019 63.200 -0.003 0.000 0.773 452 S HN 0.688 nan 8.310 nan 0.000 0.504 458 G N 2.787 111.577 108.800 -0.017 0.000 2.467 458 G HA2 0.600 4.560 3.960 -0.000 0.000 0.257 458 G HA3 0.600 4.560 3.960 -0.000 0.000 0.257 458 G C -0.542 174.335 174.900 -0.038 0.000 1.227 458 G CA -0.448 44.634 45.100 -0.029 0.000 0.835 458 G HN 0.457 nan 8.290 nan 0.000 0.556 459 R N -0.120 120.342 120.500 -0.062 0.000 2.912 459 R HA 0.562 4.902 4.340 -0.000 0.000 0.262 459 R C -1.280 174.958 176.300 -0.103 0.000 1.057 459 R CA -0.942 55.117 56.100 -0.068 0.000 0.981 459 R CB 2.395 32.657 30.300 -0.064 0.000 1.201 459 R HN 0.321 nan 8.270 nan 0.000 0.484 460 V N 3.291 123.160 119.914 -0.074 0.000 2.347 460 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 460 V C -0.182 175.875 176.094 -0.062 0.000 1.021 460 V CA -0.659 61.597 62.300 -0.074 0.000 0.847 460 V CB 1.358 33.163 31.823 -0.030 0.000 0.990 460 V HN 0.492 nan 8.190 nan 0.000 0.444 461 I N 4.450 124.966 120.570 -0.090 0.000 2.328 461 I HA 0.830 5.000 4.170 -0.000 0.000 0.287 461 I C 0.241 176.372 176.117 0.022 0.000 1.012 461 I CA -0.200 61.081 61.300 -0.031 0.000 1.195 461 I CB 1.013 38.998 38.000 -0.026 0.000 1.350 461 I HN 0.714 nan 8.210 nan 0.000 0.464 462 A N 4.459 127.307 122.820 0.048 0.000 2.587 462 A HA 0.886 5.206 4.320 -0.000 0.000 0.293 462 A C -0.543 177.100 177.584 0.099 0.000 1.087 462 A CA -0.418 51.669 52.037 0.083 0.000 0.692 462 A CB 2.230 21.294 19.000 0.106 0.000 1.291 462 A HN 0.557 nan 8.150 nan 0.000 0.407 463 T N -0.881 113.748 114.554 0.124 0.000 2.742 463 T HA 0.834 5.184 4.350 -0.000 0.000 0.282 463 T C 0.441 175.217 174.700 0.127 0.000 1.025 463 T CA 0.912 63.074 62.100 0.103 0.000 1.020 463 T CB 1.495 70.412 68.868 0.082 0.000 1.317 463 T HN 2.681 nan 8.240 nan 0.000 0.538 464 G N 1.198 110.051 108.800 0.088 0.000 2.568 464 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.222 464 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.222 464 G C 0.282 175.216 174.900 0.056 0.000 1.321 464 G CA 0.577 45.723 45.100 0.076 0.000 0.893 464 G HN 0.724 nan 8.290 nan 0.000 0.569 465 R N -0.296 120.223 120.500 0.032 0.000 2.210 465 R HA 0.366 4.706 4.340 -0.000 0.000 0.203 465 R C 2.022 178.298 176.300 -0.039 0.000 1.010 465 R CA 1.528 57.628 56.100 0.001 0.000 1.008 465 R CB -0.376 29.925 30.300 0.002 0.000 0.923 465 R HN 0.483 nan 8.270 nan 0.000 0.469 466 L N 1.422 122.591 121.223 -0.090 0.000 2.818 466 L HA 0.174 4.514 4.340 -0.000 0.000 0.243 466 L C 1.490 178.383 176.870 0.039 0.000 1.185 466 L CA -0.121 54.613 54.840 -0.178 0.000 0.988 466 L CB 0.269 41.899 42.059 -0.715 0.000 1.292 466 L HN 0.234 nan 8.230 nan 0.000 0.519 467 Q N -0.375 119.492 119.800 0.112 0.000 2.248 467 Q HA -0.224 4.115 4.340 -0.000 0.000 0.208 467 Q C 1.221 177.293 176.000 0.120 0.000 0.984 467 Q CA 1.360 57.258 55.803 0.157 0.000 0.875 467 Q CB -0.050 28.755 28.738 0.111 0.000 0.910 467 Q HN 0.463 nan 8.270 nan 0.000 0.433 468 E N 0.957 121.203 120.200 0.076 0.000 2.086 468 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 468 E C 2.103 178.742 176.600 0.064 0.000 0.975 468 E CA 0.457 56.891 56.400 0.055 0.000 0.813 468 E CB -0.032 29.687 29.700 0.032 0.000 0.768 468 E HN 0.431 nan 8.360 nan 0.000 0.457 469 I N 1.411 122.021 120.570 0.066 0.000 2.127 469 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 469 I C 2.531 178.728 176.117 0.133 0.000 1.075 469 I CA 1.298 62.643 61.300 0.075 0.000 1.334 469 I CB -0.309 37.712 38.000 0.034 0.000 1.040 469 I HN 0.019 nan 8.210 nan 0.000 0.405 470 A N 0.809 123.767 122.820 0.230 0.000 1.873 470 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 470 A C 2.356 180.003 177.584 0.104 0.000 1.193 470 A CA 2.015 54.184 52.037 0.219 0.000 0.629 470 A CB -0.749 18.426 19.000 0.291 0.000 0.826 470 A HN 0.354 nan 8.150 nan 0.000 0.447 471 R N -0.602 119.949 120.500 0.084 0.000 2.091 471 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 471 R C 2.404 178.727 176.300 0.039 0.000 1.136 471 R CA 1.403 57.531 56.100 0.046 0.000 0.959 471 R CB -0.430 29.891 30.300 0.036 0.000 0.856 471 R HN 0.815 nan 8.270 nan 0.000 0.437 472 E N 1.468 121.695 120.200 0.045 0.000 2.017 472 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 472 E C 1.962 178.587 176.600 0.042 0.000 0.997 472 E CA 1.628 58.051 56.400 0.038 0.000 0.804 472 E CB -0.142 29.581 29.700 0.039 0.000 0.757 472 E HN 0.285 nan 8.360 nan 0.000 0.448 473 A N 1.110 123.964 122.820 0.056 0.000 1.892 473 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 473 A C 2.597 180.208 177.584 0.045 0.000 1.188 473 A CA 2.005 54.075 52.037 0.057 0.000 0.631 473 A CB -0.867 18.178 19.000 0.075 0.000 0.822 473 A HN 0.242 nan 8.150 nan 0.000 0.447 474 V N -0.354 119.583 119.914 0.038 0.000 2.427 474 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 474 V C 2.535 178.643 176.094 0.023 0.000 1.051 474 V CA 1.921 64.237 62.300 0.026 0.000 1.048 474 V CB -0.697 31.134 31.823 0.013 0.000 0.666 474 V HN 0.571 nan 8.190 nan 0.000 0.456 475 M N 0.402 120.014 119.600 0.021 0.000 2.352 475 M HA -0.347 4.133 4.480 -0.000 0.000 0.260 475 M C 2.280 178.592 176.300 0.020 0.000 1.068 475 M CA 2.860 58.170 55.300 0.017 0.000 1.082 475 M CB -0.862 31.747 32.600 0.015 0.000 1.262 475 M HN 0.566 nan 8.290 nan 0.000 0.444 476 N N -0.433 118.282 118.700 0.025 0.000 2.096 476 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 476 N C 1.364 176.898 175.510 0.040 0.000 1.017 476 N CA 1.796 54.865 53.050 0.031 0.000 0.870 476 N CB -0.128 38.379 38.487 0.034 0.000 1.024 476 N HN 0.268 nan 8.380 nan 0.000 0.434 477 V N 0.401 120.342 119.914 0.045 0.000 3.461 477 V HA -0.003 4.117 4.120 -0.000 0.000 0.267 477 V C 1.824 177.950 176.094 0.053 0.000 1.186 477 V CA 1.494 63.830 62.300 0.059 0.000 1.154 477 V CB -0.689 31.174 31.823 0.066 0.000 0.802 477 V HN 0.601 nan 8.190 nan 0.000 0.474 478 S N 0.371 116.090 115.700 0.032 0.000 2.453 478 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 478 S C 2.077 176.681 174.600 0.008 0.000 1.005 478 S CA 0.985 59.197 58.200 0.020 0.000 0.949 478 S CB -0.397 62.808 63.200 0.008 0.000 0.774 478 S HN 0.906 nan 8.310 nan 0.000 0.510 479 A N 3.891 126.715 122.820 0.007 0.000 1.862 479 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 479 A C 2.289 179.861 177.584 -0.020 0.000 1.251 479 A CA 2.095 54.127 52.037 -0.009 0.000 0.673 479 A CB -1.363 17.648 19.000 0.018 0.000 0.843 479 A HN 0.911 nan 8.150 nan 0.000 0.458 480 I N -1.682 118.924 120.570 0.059 0.000 2.394 480 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 480 I C 2.188 178.356 176.117 0.085 0.000 1.136 480 I CA 1.844 63.224 61.300 0.133 0.000 1.425 480 I CB -0.378 37.807 38.000 0.308 0.000 1.079 480 I HN 0.424 nan 8.210 nan 0.000 0.425 481 I N 2.507 123.126 120.570 0.081 0.000 2.091 481 I HA -0.353 3.817 4.170 -0.000 0.000 0.239 481 I C 2.834 178.961 176.117 0.016 0.000 1.061 481 I CA 2.337 63.678 61.300 0.067 0.000 1.317 481 I CB -0.575 37.460 38.000 0.057 0.000 1.031 481 I HN 0.408 nan 8.210 nan 0.000 0.401 482 K N 2.203 122.592 120.400 -0.017 0.000 1.975 482 K HA -0.264 4.055 4.320 -0.000 0.000 0.217 482 K C 2.146 178.679 176.600 -0.112 0.000 1.037 482 K CA 1.863 58.119 56.287 -0.051 0.000 0.971 482 K CB -0.890 31.580 32.500 -0.050 0.000 0.749 482 K HN 0.165 nan 8.250 nan 0.000 0.444 483 K N -0.236 120.060 120.400 -0.174 0.000 2.207 483 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 483 K C 1.750 178.003 176.600 -0.579 0.000 1.046 483 K CA 1.989 58.064 56.287 -0.354 0.000 0.929 483 K CB -0.311 31.924 32.500 -0.441 0.000 0.720 483 K HN 0.384 nan 8.250 nan 0.000 0.463 484 Y N 0.072 120.221 120.300 -0.251 0.000 2.503 484 Y HA 0.026 4.576 4.550 -0.000 0.000 0.278 484 Y C 2.281 177.966 175.900 -0.358 0.000 1.111 484 Y CA 1.054 58.880 58.100 -0.457 0.000 1.270 484 Y CB 0.560 38.407 38.460 -1.022 0.000 1.063 484 Y HN 0.412 nan 8.280 nan 0.000 0.548 485 T N -3.348 111.121 114.554 -0.142 0.000 2.232 485 T HA 0.420 4.770 4.350 -0.000 0.000 0.164 485 T C 1.599 176.283 174.700 -0.026 0.000 0.764 485 T CA 0.509 62.580 62.100 -0.049 0.000 0.938 485 T CB 0.146 69.041 68.868 0.045 0.000 2.863 485 T HN 0.017 nan 8.240 nan 0.000 0.384 486 G N 0.781 109.581 108.800 0.000 0.000 2.907 486 G HA2 0.382 4.341 3.960 -0.000 0.000 0.200 486 G HA3 0.382 4.341 3.960 -0.000 0.000 0.200 486 G C 0.468 175.365 174.900 -0.005 0.000 1.101 486 G CA -0.298 44.802 45.100 0.001 0.000 0.806 486 G HN 0.581 nan 8.290 nan 0.000 0.640 487 R N 0.910 121.412 120.500 0.002 0.000 2.664 487 R HA 0.356 4.695 4.340 -0.000 0.000 0.286 487 R C -1.590 174.707 176.300 -0.005 0.000 0.967 487 R CA -0.680 55.421 56.100 0.001 0.000 0.933 487 R CB 1.942 32.249 30.300 0.011 0.000 1.146 487 R HN 0.160 nan 8.270 nan 0.000 0.468 488 D N 2.298 122.693 120.400 -0.008 0.000 2.264 488 D HA 0.062 4.702 4.640 -0.000 0.000 0.250 488 D C 1.255 177.552 176.300 -0.006 0.000 1.113 488 D CA -0.361 53.632 54.000 -0.011 0.000 0.871 488 D CB 1.297 42.089 40.800 -0.014 0.000 1.167 488 D HN 0.455 nan 8.370 nan 0.000 0.447 489 I N 1.863 122.430 120.570 -0.005 0.000 2.493 489 I HA -0.152 4.017 4.170 -0.000 0.000 0.254 489 I C 2.020 178.130 176.117 -0.012 0.000 1.160 489 I CA 1.042 62.339 61.300 -0.006 0.000 1.445 489 I CB -0.727 37.271 38.000 -0.004 0.000 1.086 489 I HN 0.269 nan 8.210 nan 0.000 0.433 490 S N 0.805 116.498 115.700 -0.012 0.000 2.500 490 S HA -0.110 4.360 4.470 -0.000 0.000 0.239 490 S C 1.567 176.160 174.600 -0.011 0.000 0.989 490 S CA 1.067 59.259 58.200 -0.013 0.000 0.951 490 S CB -1.015 62.178 63.200 -0.012 0.000 0.759 490 S HN 0.586 nan 8.310 nan 0.000 0.523 491 N N 0.669 119.364 118.700 -0.008 0.000 2.398 491 N HA 0.336 5.076 4.740 -0.000 0.000 0.188 491 N C -0.187 175.322 175.510 -0.002 0.000 1.122 491 N CA 0.403 53.451 53.050 -0.004 0.000 0.866 491 N CB 0.023 38.509 38.487 -0.002 0.000 0.970 491 N HN 0.554 nan 8.380 nan 0.000 0.462 492 M N -0.229 119.365 119.600 -0.009 0.000 2.572 492 M HA 0.262 4.741 4.480 -0.000 0.000 0.299 492 M C -1.175 175.103 176.300 -0.037 0.000 1.205 492 M CA -0.862 54.433 55.300 -0.009 0.000 0.876 492 M CB 2.375 34.974 32.600 -0.002 0.000 1.728 492 M HN -0.256 nan 8.290 nan 0.000 0.458 493 D N 1.820 122.188 120.400 -0.052 0.000 2.264 493 D HA 0.357 4.997 4.640 -0.000 0.000 0.250 493 D C -0.884 175.265 176.300 -0.252 0.000 1.113 493 D CA -0.069 53.818 54.000 -0.188 0.000 0.871 493 D CB 1.644 42.288 40.800 -0.260 0.000 1.167 493 D HN 0.170 nan 8.370 nan 0.000 0.447 494 V N 4.306 124.061 119.914 -0.265 0.000 2.347 494 V HA 0.174 4.293 4.120 -0.000 0.000 0.280 494 V C 0.009 175.970 176.094 -0.222 0.000 1.021 494 V CA -0.640 61.567 62.300 -0.156 0.000 0.847 494 V CB 0.870 32.650 31.823 -0.071 0.000 0.990 494 V HN 0.458 nan 8.190 nan 0.000 0.444 495 H N 5.943 125.003 119.070 -0.016 0.000 2.551 495 H HA 0.572 5.127 4.556 -0.000 0.000 0.321 495 H C -0.744 174.556 175.328 -0.048 0.000 1.028 495 H CA -0.382 55.653 56.048 -0.021 0.000 1.215 495 H CB 2.006 31.760 29.762 -0.014 0.000 1.414 495 H HN 0.463 nan 8.280 nan 0.000 0.480 496 I N 3.010 123.597 120.570 0.030 0.000 2.509 496 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 496 I C -0.368 175.686 176.117 -0.106 0.000 1.020 496 I CA -0.567 60.679 61.300 -0.089 0.000 1.088 496 I CB 2.338 40.249 38.000 -0.149 0.000 1.267 496 I HN 0.416 nan 8.210 nan 0.000 0.430 497 Q N 4.361 124.051 119.800 -0.183 0.000 2.423 497 Q HA 0.540 4.880 4.340 -0.000 0.000 0.278 497 Q C -1.617 174.208 176.000 -0.291 0.000 1.097 497 Q CA -0.786 54.940 55.803 -0.128 0.000 0.809 497 Q CB 3.289 32.020 28.738 -0.012 0.000 1.391 497 Q HN 0.382 nan 8.270 nan 0.000 0.428 498 F N 0.674 120.671 119.950 0.079 0.000 2.410 498 F HA 0.273 4.800 4.527 -0.000 0.000 0.349 498 F C 0.154 176.013 175.800 0.097 0.000 1.117 498 F CA -0.850 57.216 58.000 0.110 0.000 1.104 498 F CB 1.074 40.166 39.000 0.154 0.000 1.122 498 F HN 0.161 nan 8.300 nan 0.000 0.483 499 V N 4.210 124.274 119.914 0.250 0.000 2.352 499 V HA 0.629 4.749 4.120 -0.000 0.000 0.253 499 V C 0.570 176.746 176.094 0.136 0.000 1.083 499 V CA 0.180 62.570 62.300 0.151 0.000 0.993 499 V CB -0.499 31.394 31.823 0.117 0.000 1.111 499 V HN 1.072 nan 8.190 nan 0.000 0.490 500 G N 3.587 112.427 108.800 0.066 0.000 2.343 500 G HA2 0.088 4.048 3.960 -0.000 0.000 0.562 500 G HA3 0.088 4.048 3.960 -0.000 0.000 0.562 500 G C -0.368 174.469 174.900 -0.105 0.000 1.269 500 G CA -0.316 44.749 45.100 -0.059 0.000 1.011 500 G HN 0.924 nan 8.290 nan 0.000 0.498 501 T N -1.633 112.764 114.554 -0.261 0.000 2.859 501 T HA 0.686 5.036 4.350 -0.000 0.000 0.281 501 T C -0.379 174.012 174.700 -0.516 0.000 1.005 501 T CA -0.353 61.597 62.100 -0.249 0.000 1.025 501 T CB 1.309 70.107 68.868 -0.116 0.000 0.977 501 T HN 0.775 nan 8.240 nan 0.000 0.458 502 Y N 2.125 122.418 120.300 -0.012 0.000 2.578 502 Y HA 0.285 4.835 4.550 -0.000 0.000 0.317 502 Y C 0.650 176.509 175.900 -0.067 0.000 0.940 502 Y CA -1.044 57.023 58.100 -0.056 0.000 1.174 502 Y CB 0.626 39.020 38.460 -0.109 0.000 1.198 502 Y HN 0.598 nan 8.280 nan 0.000 0.597 503 E N 0.112 120.406 120.200 0.158 0.000 2.354 503 E HA 0.221 4.571 4.350 -0.000 0.000 0.269 503 E C 1.027 177.689 176.600 0.104 0.000 1.036 503 E CA 0.760 57.215 56.400 0.091 0.000 0.876 503 E CB 1.477 31.201 29.700 0.040 0.000 1.009 503 E HN 0.713 nan 8.360 nan 0.000 0.416 504 G N 1.657 110.486 108.800 0.048 0.000 2.176 504 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 504 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 504 G C 0.198 175.095 174.900 -0.005 0.000 0.979 504 G CA 0.211 45.327 45.100 0.027 0.000 0.641 504 G HN 0.375 nan 8.290 nan 0.000 0.530 505 V N 0.778 120.679 119.914 -0.023 0.000 2.427 505 V HA 0.551 4.671 4.120 -0.000 0.000 0.286 505 V C 0.329 176.344 176.094 -0.132 0.000 1.034 505 V CA -0.561 61.661 62.300 -0.129 0.000 0.893 505 V CB 1.835 33.486 31.823 -0.286 0.000 0.982 505 V HN 0.339 nan 8.190 nan 0.000 0.452 506 E N 2.600 122.720 120.200 -0.132 0.000 2.133 506 E HA 0.555 4.905 4.350 -0.000 0.000 0.274 506 E C 0.007 176.530 176.600 -0.129 0.000 0.930 506 E CA -0.363 55.973 56.400 -0.107 0.000 0.770 506 E CB 1.596 31.250 29.700 -0.076 0.000 1.104 506 E HN 0.865 nan 8.360 nan 0.000 0.403 507 G N 3.486 112.210 108.800 -0.127 0.000 2.367 507 G HA2 0.142 4.102 3.960 -0.000 0.000 0.314 507 G HA3 0.142 4.102 3.960 -0.000 0.000 0.314 507 G C -0.395 174.472 174.900 -0.056 0.000 1.130 507 G CA -0.688 44.341 45.100 -0.118 0.000 0.864 507 G HN 0.533 nan 8.290 nan 0.000 0.486 508 D N 1.375 121.756 120.400 -0.032 0.000 2.533 508 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 508 D C 1.035 177.342 176.300 0.010 0.000 1.137 508 D CA 0.550 54.544 54.000 -0.008 0.000 0.867 508 D CB 0.738 41.537 40.800 -0.003 0.000 1.170 508 D HN 0.338 nan 8.370 nan 0.000 0.474 509 S N 0.435 116.138 115.700 0.006 0.000 2.572 509 S HA 0.362 4.832 4.470 -0.000 0.000 0.279 509 S C 0.980 175.595 174.600 0.025 0.000 1.341 509 S CA -0.365 57.844 58.200 0.016 0.000 1.043 509 S CB 1.194 64.400 63.200 0.010 0.000 0.887 509 S HN 0.785 nan 8.310 nan 0.000 0.516 510 A N 0.896 123.738 122.820 0.035 0.000 2.745 510 A HA -0.151 4.169 4.320 -0.000 0.000 0.296 510 A C 0.780 178.390 177.584 0.043 0.000 1.500 510 A CA 0.693 52.754 52.037 0.040 0.000 0.766 510 A CB -2.334 16.687 19.000 0.034 0.000 1.030 510 A HN 1.558 nan 8.150 nan 0.000 0.489 511 S N -0.613 115.118 115.700 0.052 0.000 2.546 511 S HA 0.291 4.761 4.470 -0.000 0.000 0.290 511 S C 1.596 176.222 174.600 0.044 0.000 1.290 511 S CA 0.025 58.255 58.200 0.050 0.000 1.069 511 S CB -0.121 63.125 63.200 0.076 0.000 0.846 511 S HN 1.396 nan 8.310 nan 0.000 0.495 512 I N 3.267 123.856 120.570 0.032 0.000 2.493 512 I HA -0.077 4.093 4.170 -0.000 0.000 0.254 512 I C 2.005 178.137 176.117 0.025 0.000 1.160 512 I CA 1.399 62.715 61.300 0.028 0.000 1.445 512 I CB -0.909 37.100 38.000 0.015 0.000 1.086 512 I HN 0.683 nan 8.210 nan 0.000 0.433 513 S N 2.267 117.983 115.700 0.027 0.000 2.368 513 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 513 S C 1.954 176.566 174.600 0.020 0.000 1.030 513 S CA 1.308 59.522 58.200 0.024 0.000 0.999 513 S CB -0.973 62.246 63.200 0.031 0.000 0.844 513 S HN 0.508 nan 8.310 nan 0.000 0.459 514 I N 2.502 123.091 120.570 0.031 0.000 2.252 514 I HA -0.083 4.086 4.170 -0.000 0.000 0.245 514 I C 2.897 179.025 176.117 0.019 0.000 1.102 514 I CA 1.171 62.477 61.300 0.011 0.000 1.385 514 I CB -0.513 37.504 38.000 0.029 0.000 1.064 514 I HN 0.381 nan 8.210 nan 0.000 0.414 515 A N -0.080 122.761 122.820 0.035 0.000 1.968 515 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 515 A C 2.371 179.981 177.584 0.043 0.000 1.169 515 A CA 2.104 54.169 52.037 0.046 0.000 0.638 515 A CB -0.973 18.064 19.000 0.062 0.000 0.812 515 A HN 0.390 nan 8.150 nan 0.000 0.446 516 T N 0.370 114.941 114.554 0.028 0.000 2.777 516 T HA 0.032 4.381 4.350 -0.000 0.000 0.266 516 T C 2.272 176.982 174.700 0.018 0.000 1.040 516 T CA 1.346 63.458 62.100 0.020 0.000 1.141 516 T CB -0.494 68.379 68.868 0.008 0.000 0.868 516 T HN 0.580 nan 8.240 nan 0.000 0.444 517 A N 1.046 123.871 122.820 0.008 0.000 1.927 517 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 517 A C 2.558 180.148 177.584 0.010 0.000 1.185 517 A CA 1.763 53.800 52.037 0.001 0.000 0.639 517 A CB -1.067 17.917 19.000 -0.027 0.000 0.820 517 A HN 0.378 nan 8.150 nan 0.000 0.451 518 V N -0.463 119.461 119.914 0.018 0.000 2.446 518 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 518 V C 2.375 178.494 176.094 0.041 0.000 1.039 518 V CA 1.568 63.883 62.300 0.025 0.000 1.045 518 V CB -0.549 31.289 31.823 0.024 0.000 0.681 518 V HN 0.555 nan 8.190 nan 0.000 0.459 519 I N 0.263 120.865 120.570 0.054 0.000 2.208 519 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 519 I C 2.759 178.911 176.117 0.059 0.000 1.097 519 I CA 1.874 63.219 61.300 0.075 0.000 1.363 519 I CB -0.442 37.618 38.000 0.100 0.000 1.051 519 I HN 0.348 nan 8.210 nan 0.000 0.413 520 S N 0.607 116.333 115.700 0.044 0.000 2.365 520 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 520 S C 2.172 176.795 174.600 0.038 0.000 1.039 520 S CA 1.754 59.977 58.200 0.038 0.000 1.033 520 S CB -0.261 62.958 63.200 0.033 0.000 0.887 520 S HN 0.483 nan 8.310 nan 0.000 0.447 521 A N 0.935 123.776 122.820 0.034 0.000 1.929 521 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 521 A C 2.113 179.719 177.584 0.037 0.000 1.176 521 A CA 1.153 53.210 52.037 0.033 0.000 0.628 521 A CB -0.626 18.393 19.000 0.031 0.000 0.816 521 A HN 0.640 nan 8.150 nan 0.000 0.444 522 I N -0.640 119.954 120.570 0.041 0.000 2.614 522 I HA -0.125 4.045 4.170 -0.000 0.000 0.258 522 I C 1.879 178.021 176.117 0.042 0.000 1.189 522 I CA 0.955 62.280 61.300 0.042 0.000 1.462 522 I CB -0.073 37.955 38.000 0.046 0.000 1.092 522 I HN 0.234 nan 8.210 nan 0.000 0.442 523 E N 0.381 120.608 120.200 0.045 0.000 2.473 523 E HA 0.125 4.475 4.350 -0.000 0.000 0.204 523 E C 1.323 177.944 176.600 0.035 0.000 0.994 523 E CA 0.517 56.944 56.400 0.045 0.000 0.945 523 E CB 0.622 30.356 29.700 0.057 0.000 0.990 523 E HN 0.393 nan 8.360 nan 0.000 0.493 524 G N 2.226 111.046 108.800 0.033 0.000 2.246 524 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 524 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 524 G C 0.180 175.097 174.900 0.027 0.000 1.055 524 G CA 0.484 45.601 45.100 0.027 0.000 0.851 524 G HN 0.224 nan 8.290 nan 0.000 0.500 525 I N 0.570 121.160 120.570 0.033 0.000 2.410 525 I HA 0.320 4.489 4.170 -0.000 0.000 0.286 525 I C -2.189 173.962 176.117 0.056 0.000 1.009 525 I CA -2.645 58.675 61.300 0.034 0.000 1.111 525 I CB 2.261 40.278 38.000 0.029 0.000 1.262 525 I HN -0.133 nan 8.210 nan 0.000 0.443 526 P HA 0.199 nan 4.420 nan 0.000 0.274 526 P C -0.763 176.670 177.300 0.221 0.000 1.237 526 P CA -0.283 62.898 63.100 0.136 0.000 0.793 526 P CB 0.931 32.729 31.700 0.162 0.000 0.977 527 V N 1.367 121.382 119.914 0.168 0.000 2.555 527 V HA 0.216 4.336 4.120 -0.000 0.000 0.302 527 V C 0.094 176.117 176.094 -0.119 0.000 1.038 527 V CA -0.651 61.699 62.300 0.082 0.000 0.887 527 V CB 1.728 33.558 31.823 0.011 0.000 0.991 527 V HN 0.487 nan 8.190 nan 0.000 0.434 528 D N 3.210 123.397 120.400 -0.356 0.000 2.412 528 D HA 0.031 4.670 4.640 -0.000 0.000 0.257 528 D C 0.993 177.090 176.300 -0.337 0.000 1.217 528 D CA 0.199 53.753 54.000 -0.742 0.000 0.897 528 D CB 1.252 41.791 40.800 -0.436 0.000 1.132 528 D HN 0.454 nan 8.370 nan 0.000 0.493 529 Q N 1.679 121.307 119.800 -0.286 0.000 2.488 529 Q HA -0.073 4.267 4.340 -0.000 0.000 0.211 529 Q C 1.601 177.549 176.000 -0.087 0.000 0.967 529 Q CA 0.391 56.122 55.803 -0.121 0.000 0.926 529 Q CB -0.021 28.683 28.738 -0.056 0.000 0.992 529 Q HN 0.520 nan 8.270 nan 0.000 0.506 530 S N -1.304 114.323 115.700 -0.122 0.000 2.593 530 S HA 0.109 4.579 4.470 -0.000 0.000 0.217 530 S C 0.752 175.317 174.600 -0.060 0.000 0.966 530 S CA -0.362 57.799 58.200 -0.065 0.000 0.914 530 S CB 0.265 63.430 63.200 -0.058 0.000 0.776 530 S HN -0.021 nan 8.310 nan 0.000 0.523 531 V N 2.536 122.406 119.914 -0.074 0.000 2.313 531 V HA 0.719 4.839 4.120 -0.000 0.000 0.278 531 V C 0.580 176.638 176.094 -0.060 0.000 1.017 531 V CA -0.753 61.512 62.300 -0.058 0.000 0.823 531 V CB 0.306 32.102 31.823 -0.045 0.000 1.010 531 V HN 0.553 nan 8.190 nan 0.000 0.443 532 A N 6.862 129.641 122.820 -0.067 0.000 2.346 532 A HA 0.923 5.242 4.320 -0.000 0.000 0.252 532 A C -0.107 177.441 177.584 -0.060 0.000 1.089 532 A CA -0.229 51.763 52.037 -0.075 0.000 0.797 532 A CB 0.663 19.601 19.000 -0.104 0.000 1.047 532 A HN 1.124 nan 8.150 nan 0.000 0.494 533 M N -0.626 118.942 119.600 -0.054 0.000 2.603 533 M HA 0.736 5.216 4.480 -0.000 0.000 0.275 533 M C -0.923 175.354 176.300 -0.037 0.000 1.226 533 M CA -0.390 54.883 55.300 -0.044 0.000 0.870 533 M CB 1.935 34.517 32.600 -0.031 0.000 1.716 533 M HN 0.738 nan 8.290 nan 0.000 0.482 534 T N 0.090 114.624 114.554 -0.034 0.000 2.942 534 T HA 0.863 5.213 4.350 -0.000 0.000 0.327 534 T C -1.007 173.681 174.700 -0.021 0.000 1.360 534 T CA 0.468 62.552 62.100 -0.027 0.000 1.055 534 T CB 1.887 70.733 68.868 -0.038 0.000 1.261 534 T HN 1.746 nan 8.240 nan 0.000 0.485 535 G N 1.750 110.543 108.800 -0.012 0.000 2.352 535 G HA2 0.430 4.390 3.960 -0.000 0.000 0.303 535 G HA3 0.430 4.390 3.960 -0.000 0.000 0.303 535 G C -1.398 173.505 174.900 0.005 0.000 1.593 535 G CA -0.503 44.594 45.100 -0.005 0.000 0.963 535 G HN 0.835 nan 8.290 nan 0.000 0.685 536 S N -0.434 115.271 115.700 0.008 0.000 2.501 536 S HA 0.689 5.159 4.470 -0.000 0.000 0.301 536 S C -0.471 174.143 174.600 0.024 0.000 1.096 536 S CA -0.654 57.556 58.200 0.017 0.000 1.063 536 S CB 1.829 65.037 63.200 0.014 0.000 1.042 536 S HN 0.931 nan 8.310 nan 0.000 0.494 537 L N 3.535 124.778 121.223 0.033 0.000 2.264 537 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 537 L C 0.428 177.326 176.870 0.046 0.000 1.044 537 L CA 0.026 54.893 54.840 0.045 0.000 0.807 537 L CB 0.945 43.038 42.059 0.057 0.000 1.192 537 L HN 0.776 nan 8.230 nan 0.000 0.425 538 S N 3.538 119.267 115.700 0.048 0.000 2.632 538 S HA 0.226 4.696 4.470 -0.000 0.000 0.267 538 S C 1.371 176.008 174.600 0.062 0.000 1.276 538 S CA -0.160 58.069 58.200 0.048 0.000 0.998 538 S CB 1.229 64.455 63.200 0.044 0.000 0.953 538 S HN 0.838 nan 8.310 nan 0.000 0.547 539 V N 0.121 120.066 119.914 0.053 0.000 3.078 539 V HA 0.065 4.184 4.120 -0.000 0.000 0.265 539 V C 1.576 177.717 176.094 0.078 0.000 1.122 539 V CA 1.311 63.645 62.300 0.056 0.000 1.141 539 V CB -1.180 30.664 31.823 0.035 0.000 0.735 539 V HN 0.871 nan 8.190 nan 0.000 0.498 540 K N 0.733 121.185 120.400 0.086 0.000 2.374 540 K HA 0.426 4.746 4.320 -0.000 0.000 0.196 540 K C 1.462 178.156 176.600 0.155 0.000 1.023 540 K CA 0.589 56.949 56.287 0.121 0.000 1.103 540 K CB 0.636 33.189 32.500 0.088 0.000 0.848 540 K HN 0.700 nan 8.250 nan 0.000 0.528 541 G N 1.658 110.536 108.800 0.131 0.000 2.176 541 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.232 541 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.232 541 G C -0.271 174.673 174.900 0.073 0.000 0.986 541 G CA -0.365 44.810 45.100 0.125 0.000 0.643 541 G HN 0.211 nan 8.290 nan 0.000 0.522 542 E N 0.008 120.243 120.200 0.058 0.000 2.415 542 E HA 0.464 4.814 4.350 -0.000 0.000 0.262 542 E C 0.553 177.173 176.600 0.033 0.000 1.038 542 E CA -0.065 56.357 56.400 0.037 0.000 0.921 542 E CB 1.193 30.913 29.700 0.033 0.000 0.950 542 E HN 0.330 nan 8.360 nan 0.000 0.438 543 V N 4.711 124.638 119.914 0.021 0.000 2.398 543 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 543 V C 0.067 176.166 176.094 0.010 0.000 1.026 543 V CA -0.612 61.698 62.300 0.016 0.000 0.868 543 V CB 0.691 32.518 31.823 0.007 0.000 0.982 543 V HN 0.434 nan 8.190 nan 0.000 0.443 544 L N 6.032 127.261 121.223 0.010 0.000 2.322 544 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 544 L C -2.424 174.447 176.870 0.000 0.000 1.012 544 L CA -2.216 52.627 54.840 0.006 0.000 0.815 544 L CB 1.801 43.865 42.059 0.009 0.000 1.295 544 L HN 0.376 nan 8.230 nan 0.000 0.438 545 P HA 0.074 nan 4.420 nan 0.000 0.267 545 P C -0.916 176.379 177.300 -0.009 0.000 1.200 545 P CA -0.141 62.955 63.100 -0.008 0.000 0.772 545 P CB 0.675 32.371 31.700 -0.007 0.000 0.855 546 V N -0.389 119.517 119.914 -0.014 0.000 3.126 546 V HA 0.924 5.044 4.120 -0.000 0.000 0.314 546 V C 0.378 176.461 176.094 -0.020 0.000 1.138 546 V CA -0.825 61.465 62.300 -0.016 0.000 1.034 546 V CB 1.449 33.261 31.823 -0.019 0.000 1.075 546 V HN 0.638 nan 8.190 nan 0.000 0.442 547 G N -0.335 108.451 108.800 -0.023 0.000 2.525 547 G HA2 0.523 4.483 3.960 -0.000 0.000 0.287 547 G HA3 0.523 4.483 3.960 -0.000 0.000 0.287 547 G C 0.958 175.840 174.900 -0.030 0.000 1.350 547 G CA -0.317 44.769 45.100 -0.024 0.000 1.039 547 G HN 2.391 nan 8.290 nan 0.000 0.513 548 G N -1.925 106.857 108.800 -0.030 0.000 2.361 548 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.294 548 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.294 548 G C 1.145 176.025 174.900 -0.034 0.000 1.004 548 G CA 0.855 45.934 45.100 -0.034 0.000 0.870 548 G HN 1.151 nan 8.290 nan 0.000 0.510 549 V N -0.349 119.547 119.914 -0.030 0.000 2.343 549 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 549 V C 2.875 178.954 176.094 -0.025 0.000 1.051 549 V CA 3.277 65.559 62.300 -0.029 0.000 1.036 549 V CB -0.442 31.365 31.823 -0.027 0.000 0.654 549 V HN 0.578 nan 8.190 nan 0.000 0.451 550 T N -0.518 114.023 114.554 -0.022 0.000 2.737 550 T HA -0.205 4.145 4.350 -0.000 0.000 0.265 550 T C 1.801 176.494 174.700 -0.013 0.000 1.038 550 T CA 1.778 63.868 62.100 -0.016 0.000 1.144 550 T CB -0.222 68.634 68.868 -0.020 0.000 0.866 550 T HN 0.590 nan 8.240 nan 0.000 0.434 551 Q N 0.862 120.650 119.800 -0.020 0.000 2.045 551 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 551 Q C 2.441 178.426 176.000 -0.026 0.000 0.991 551 Q CA 1.514 57.304 55.803 -0.021 0.000 0.851 551 Q CB -0.200 28.520 28.738 -0.030 0.000 0.911 551 Q HN 0.486 nan 8.270 nan 0.000 0.418 552 K N 0.333 120.710 120.400 -0.038 0.000 2.026 552 K HA -0.110 4.209 4.320 -0.000 0.000 0.208 552 K C 2.093 178.664 176.600 -0.048 0.000 1.048 552 K CA 1.142 57.397 56.287 -0.054 0.000 0.929 552 K CB -0.143 32.322 32.500 -0.058 0.000 0.713 552 K HN 0.208 nan 8.250 nan 0.000 0.439 553 I N 1.340 121.892 120.570 -0.031 0.000 2.286 553 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 553 I C 2.091 178.209 176.117 0.002 0.000 1.115 553 I CA 1.291 62.578 61.300 -0.022 0.000 1.392 553 I CB -0.262 37.733 38.000 -0.008 0.000 1.065 553 I HN 0.218 nan 8.210 nan 0.000 0.418 554 E N 0.943 121.160 120.200 0.029 0.000 2.118 554 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 554 E C 2.318 178.939 176.600 0.036 0.000 0.992 554 E CA 1.317 57.763 56.400 0.077 0.000 0.804 554 E CB -0.142 29.608 29.700 0.083 0.000 0.741 554 E HN 0.537 nan 8.360 nan 0.000 0.458 555 A N 1.313 124.130 122.820 -0.006 0.000 1.929 555 A HA -0.017 4.302 4.320 -0.000 0.000 0.216 555 A C 2.380 179.923 177.584 -0.068 0.000 1.176 555 A CA 1.351 53.369 52.037 -0.031 0.000 0.628 555 A CB -0.498 18.465 19.000 -0.062 0.000 0.816 555 A HN 0.285 nan 8.150 nan 0.000 0.444 556 A N 0.241 123.011 122.820 -0.083 0.000 1.883 556 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 556 A C 2.112 179.657 177.584 -0.065 0.000 1.186 556 A CA 1.689 53.666 52.037 -0.100 0.000 0.624 556 A CB -0.658 18.293 19.000 -0.082 0.000 0.822 556 A HN 0.504 nan 8.150 nan 0.000 0.444 557 I N -1.095 119.445 120.570 -0.050 0.000 2.142 557 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 557 I C 2.773 178.859 176.117 -0.052 0.000 1.078 557 I CA 1.890 63.148 61.300 -0.070 0.000 1.343 557 I CB -0.372 37.550 38.000 -0.131 0.000 1.046 557 I HN 0.412 nan 8.210 nan 0.000 0.405 558 Q N 1.207 120.995 119.800 -0.020 0.000 2.181 558 Q HA -0.159 4.181 4.340 -0.000 0.000 0.205 558 Q C 1.992 178.023 176.000 0.053 0.000 0.980 558 Q CA 1.994 57.806 55.803 0.015 0.000 0.862 558 Q CB -0.236 28.525 28.738 0.039 0.000 0.905 558 Q HN 0.521 nan 8.270 nan 0.000 0.429 559 A N -0.896 121.959 122.820 0.058 0.000 2.209 559 A HA 0.304 4.624 4.320 -0.000 0.000 0.212 559 A C 1.522 179.196 177.584 0.150 0.000 1.158 559 A CA 0.843 52.981 52.037 0.167 0.000 0.742 559 A CB -0.754 18.239 19.000 -0.011 0.000 0.790 559 A HN 0.701 nan 8.150 nan 0.000 0.472 560 G N -1.248 107.586 108.800 0.056 0.000 2.143 560 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.248 560 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.248 560 G C 0.045 174.964 174.900 0.033 0.000 0.991 560 G CA 0.269 45.394 45.100 0.041 0.000 0.689 560 G HN 0.463 nan 8.290 nan 0.000 0.522 561 L N -0.277 120.953 121.223 0.010 0.000 2.417 561 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 561 L C 1.769 178.624 176.870 -0.026 0.000 1.158 561 L CA -0.511 54.320 54.840 -0.014 0.000 0.819 561 L CB 0.609 42.636 42.059 -0.054 0.000 1.112 561 L HN -0.013 nan 8.230 nan 0.000 0.458 562 K N 1.570 121.955 120.400 -0.025 0.000 2.242 562 K HA 0.181 4.501 4.320 -0.000 0.000 0.200 562 K C 0.049 176.632 176.600 -0.029 0.000 1.050 562 K CA 0.715 56.987 56.287 -0.023 0.000 0.981 562 K CB 0.380 32.872 32.500 -0.014 0.000 0.795 562 K HN 0.523 nan 8.250 nan 0.000 0.477 563 K N 0.553 120.932 120.400 -0.035 0.000 2.443 563 K HA 0.464 4.784 4.320 -0.000 0.000 0.251 563 K C -1.487 175.082 176.600 -0.052 0.000 0.972 563 K CA -0.739 55.523 56.287 -0.041 0.000 0.833 563 K CB 3.144 35.623 32.500 -0.034 0.000 1.317 563 K HN -0.229 nan 8.250 nan 0.000 0.441 564 V N 3.404 123.283 119.914 -0.059 0.000 2.532 564 V HA 0.388 4.508 4.120 -0.000 0.000 0.294 564 V C -1.221 174.826 176.094 -0.078 0.000 1.036 564 V CA -0.627 61.635 62.300 -0.064 0.000 0.876 564 V CB 1.123 32.912 31.823 -0.056 0.000 1.012 564 V HN 0.625 nan 8.190 nan 0.000 0.432 565 I N 7.935 128.457 120.570 -0.080 0.000 2.474 565 I HA 0.492 4.662 4.170 -0.000 0.000 0.287 565 I C 0.144 176.220 176.117 -0.069 0.000 1.048 565 I CA -0.063 61.181 61.300 -0.094 0.000 1.383 565 I CB 1.131 39.081 38.000 -0.083 0.000 1.412 565 I HN 0.664 nan 8.210 nan 0.000 0.531 566 I N 4.175 124.704 120.570 -0.069 0.000 3.074 566 I HA 0.632 4.802 4.170 -0.000 0.000 0.310 566 I C -2.858 173.233 176.117 -0.042 0.000 1.153 566 I CA -2.902 58.368 61.300 -0.049 0.000 0.993 566 I CB 2.084 40.058 38.000 -0.044 0.000 1.237 566 I HN 0.165 nan 8.210 nan 0.000 0.443 567 P HA 0.040 nan 4.420 nan 0.000 0.265 567 P C 0.171 177.457 177.300 -0.024 0.000 1.193 567 P CA -0.063 63.023 63.100 -0.023 0.000 0.765 567 P CB 0.690 32.381 31.700 -0.016 0.000 0.823 568 K N 3.421 123.808 120.400 -0.022 0.000 2.113 568 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 568 K C 0.740 177.331 176.600 -0.015 0.000 1.047 568 K CA 1.806 58.081 56.287 -0.019 0.000 0.928 568 K CB -0.278 32.214 32.500 -0.014 0.000 0.716 568 K HN 0.371 nan 8.250 nan 0.000 0.446 569 D N 0.342 120.735 120.400 -0.012 0.000 2.351 569 D HA -0.109 4.530 4.640 -0.000 0.000 0.216 569 D C 0.697 176.990 176.300 -0.012 0.000 0.968 569 D CA 0.977 54.971 54.000 -0.010 0.000 0.899 569 D CB -0.217 40.579 40.800 -0.006 0.000 0.907 569 D HN 0.453 nan 8.370 nan 0.000 0.514 570 N N -0.243 118.448 118.700 -0.015 0.000 2.280 570 N HA 0.171 4.910 4.740 -0.000 0.000 0.192 570 N C 1.644 177.143 175.510 -0.018 0.000 1.109 570 N CA -0.238 52.802 53.050 -0.017 0.000 0.855 570 N CB 0.618 39.093 38.487 -0.020 0.000 0.974 570 N HN 0.057 nan 8.380 nan 0.000 0.482 571 I N 1.571 122.130 120.570 -0.018 0.000 2.264 571 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 571 I C 1.528 177.636 176.117 -0.015 0.000 1.111 571 I CA 1.260 62.548 61.300 -0.019 0.000 1.382 571 I CB -0.087 37.903 38.000 -0.018 0.000 1.060 571 I HN 0.291 nan 8.210 nan 0.000 0.418 572 D N -0.714 119.678 120.400 -0.013 0.000 2.355 572 D HA -0.128 4.512 4.640 -0.000 0.000 0.218 572 D C 0.921 177.214 176.300 -0.013 0.000 1.004 572 D CA 0.588 54.581 54.000 -0.012 0.000 0.880 572 D CB -0.422 40.372 40.800 -0.010 0.000 0.911 572 D HN 0.333 nan 8.370 nan 0.000 0.528 573 D N 0.304 120.696 120.400 -0.015 0.000 2.369 573 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 573 D C 0.111 176.401 176.300 -0.017 0.000 1.077 573 D CA -0.104 53.886 54.000 -0.016 0.000 0.842 573 D CB 1.240 42.030 40.800 -0.016 0.000 0.947 573 D HN 0.065 nan 8.370 nan 0.000 0.509 574 V N 2.169 122.073 119.914 -0.016 0.000 2.387 574 V HA 0.121 4.241 4.120 -0.000 0.000 0.260 574 V C 0.697 176.783 176.094 -0.013 0.000 1.054 574 V CA 0.066 62.358 62.300 -0.014 0.000 0.967 574 V CB 0.809 32.624 31.823 -0.013 0.000 1.036 574 V HN 0.064 nan 8.190 nan 0.000 0.481 575 L N 6.820 128.033 121.223 -0.016 0.000 2.999 575 L HA 0.413 4.753 4.340 -0.000 0.000 0.263 575 L C -0.115 176.736 176.870 -0.031 0.000 1.320 575 L CA -0.118 54.709 54.840 -0.022 0.000 0.913 575 L CB 0.305 42.349 42.059 -0.025 0.000 1.296 575 L HN 0.462 nan 8.230 nan 0.000 0.546 576 L N 0.383 121.595 121.223 -0.019 0.000 2.452 576 L HA 0.160 4.500 4.340 -0.000 0.000 0.267 576 L C 0.911 177.760 176.870 -0.036 0.000 1.188 576 L CA -0.375 54.450 54.840 -0.024 0.000 0.821 576 L CB 0.371 42.455 42.059 0.040 0.000 1.102 576 L HN 0.411 nan 8.230 nan 0.000 0.470 577 D N 1.456 121.808 120.400 -0.079 0.000 2.352 577 D HA 0.006 4.645 4.640 -0.000 0.000 0.238 577 D C 0.892 177.208 176.300 0.025 0.000 1.286 577 D CA 0.152 54.129 54.000 -0.038 0.000 0.923 577 D CB 1.056 41.815 40.800 -0.068 0.000 1.146 577 D HN 0.585 nan 8.370 nan 0.000 0.471 578 A N 0.817 123.650 122.820 0.022 0.000 1.859 578 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 578 A C 2.147 179.760 177.584 0.049 0.000 1.198 578 A CA 2.108 54.162 52.037 0.029 0.000 0.629 578 A CB -0.964 18.046 19.000 0.018 0.000 0.830 578 A HN 0.809 nan 8.150 nan 0.000 0.446 579 E N -1.324 118.918 120.200 0.070 0.000 2.045 579 E HA -0.307 4.043 4.350 -0.000 0.000 0.212 579 E C 2.013 178.683 176.600 0.116 0.000 1.039 579 E CA 2.028 58.486 56.400 0.096 0.000 0.860 579 E CB -0.339 29.454 29.700 0.155 0.000 0.776 579 E HN 0.756 nan 8.360 nan 0.000 0.467 580 H N 0.476 119.542 119.070 -0.005 0.000 2.352 580 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 580 H C 1.896 177.218 175.328 -0.010 0.000 1.097 580 H CA 1.547 57.591 56.048 -0.007 0.000 1.311 580 H CB -0.098 29.659 29.762 -0.009 0.000 1.377 580 H HN 0.285 nan 8.280 nan 0.000 0.504 581 E N -0.683 119.586 120.200 0.115 0.000 2.331 581 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 581 E C 2.145 178.758 176.600 0.021 0.000 1.008 581 E CA 0.807 57.236 56.400 0.049 0.000 0.843 581 E CB -0.107 29.612 29.700 0.031 0.000 0.761 581 E HN 0.585 nan 8.360 nan 0.000 0.507 582 G N 1.143 109.953 108.800 0.017 0.000 2.683 582 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.213 582 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.213 582 G C 1.447 176.338 174.900 -0.015 0.000 1.142 582 G CA -0.091 45.009 45.100 0.001 0.000 0.793 582 G HN 0.082 nan 8.290 nan 0.000 0.534 583 K N -0.773 119.607 120.400 -0.033 0.000 2.305 583 K HA 0.334 4.654 4.320 -0.000 0.000 0.199 583 K C 0.271 176.840 176.600 -0.051 0.000 1.047 583 K CA 0.235 56.484 56.287 -0.063 0.000 0.976 583 K CB 0.494 32.912 32.500 -0.136 0.000 0.765 583 K HN 0.318 nan 8.250 nan 0.000 0.474 584 I N -0.026 120.521 120.570 -0.038 0.000 2.894 584 I HA 0.120 4.289 4.170 -0.000 0.000 0.302 584 I C -1.499 174.603 176.117 -0.025 0.000 1.188 584 I CA -0.942 60.337 61.300 -0.034 0.000 1.014 584 I CB 2.410 40.386 38.000 -0.040 0.000 1.242 584 I HN -0.123 nan 8.210 nan 0.000 0.430 585 E N 4.965 125.149 120.200 -0.027 0.000 2.167 585 E HA 0.392 4.742 4.350 -0.000 0.000 0.284 585 E C -1.445 175.132 176.600 -0.039 0.000 1.016 585 E CA -0.581 55.803 56.400 -0.027 0.000 0.817 585 E CB 1.358 31.044 29.700 -0.025 0.000 1.080 585 E HN 0.383 nan 8.360 nan 0.000 0.397 586 V N 6.621 126.512 119.914 -0.039 0.000 2.465 586 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 586 V C 0.153 176.202 176.094 -0.075 0.000 1.045 586 V CA -0.304 61.966 62.300 -0.051 0.000 0.938 586 V CB 1.021 32.822 31.823 -0.037 0.000 0.986 586 V HN 0.609 nan 8.190 nan 0.000 0.467 587 I N 7.852 128.357 120.570 -0.109 0.000 2.411 587 I HA 0.385 4.555 4.170 -0.000 0.000 0.284 587 I C -2.436 173.591 176.117 -0.151 0.000 1.012 587 I CA -1.814 59.384 61.300 -0.171 0.000 1.119 587 I CB 2.476 40.282 38.000 -0.324 0.000 1.261 587 I HN 0.452 nan 8.210 nan 0.000 0.448 588 P HA 0.328 nan 4.420 nan 0.000 0.290 588 P C -0.957 176.295 177.300 -0.079 0.000 1.276 588 P CA -0.323 62.728 63.100 -0.080 0.000 0.808 588 P CB 2.053 33.722 31.700 -0.051 0.000 0.966 589 V N -0.290 119.590 119.914 -0.057 0.000 2.876 589 V HA 0.638 4.758 4.120 -0.000 0.000 0.312 589 V C 0.874 176.959 176.094 -0.016 0.000 1.085 589 V CA -0.438 61.840 62.300 -0.035 0.000 0.945 589 V CB 1.488 33.293 31.823 -0.030 0.000 1.017 589 V HN 0.607 nan 8.190 nan 0.000 0.428 590 S N 2.324 118.022 115.700 -0.003 0.000 2.540 590 S HA 0.499 4.969 4.470 -0.000 0.000 0.222 590 S C 0.498 175.102 174.600 0.006 0.000 1.008 590 S CA -0.356 57.844 58.200 0.001 0.000 0.939 590 S CB 0.046 63.248 63.200 0.002 0.000 0.865 590 S HN 0.880 nan 8.310 nan 0.000 0.499 591 R N -0.790 119.713 120.500 0.005 0.000 2.716 591 R HA 0.434 4.774 4.340 -0.000 0.000 0.271 591 R C -0.155 176.143 176.300 -0.002 0.000 1.028 591 R CA -0.521 55.583 56.100 0.007 0.000 0.883 591 R CB 0.711 31.010 30.300 -0.001 0.000 1.250 591 R HN 0.140 nan 8.270 nan 0.000 0.465 592 I N 2.104 122.677 120.570 0.006 0.000 2.500 592 I HA -0.157 4.013 4.170 -0.000 0.000 0.252 592 I C 1.795 177.828 176.117 -0.141 0.000 1.142 592 I CA 1.397 62.690 61.300 -0.012 0.000 1.451 592 I CB -0.243 37.806 38.000 0.082 0.000 1.093 592 I HN 0.673 nan 8.210 nan 0.000 0.430 593 N N 0.828 119.403 118.700 -0.209 0.000 2.091 593 N HA -0.298 4.441 4.740 -0.000 0.000 0.193 593 N C 1.534 176.904 175.510 -0.233 0.000 1.021 593 N CA 2.108 54.909 53.050 -0.415 0.000 0.862 593 N CB -0.870 37.470 38.487 -0.245 0.000 1.018 593 N HN 0.552 nan 8.380 nan 0.000 0.429 594 E N 0.700 120.846 120.200 -0.090 0.000 2.058 594 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 594 E C 2.278 178.960 176.600 0.137 0.000 0.997 594 E CA 1.283 57.701 56.400 0.031 0.000 0.801 594 E CB -0.097 29.646 29.700 0.070 0.000 0.746 594 E HN 0.165 nan 8.360 nan 0.000 0.450 595 V N 1.890 121.833 119.914 0.048 0.000 2.252 595 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 595 V C 2.411 178.504 176.094 -0.001 0.000 1.056 595 V CA 1.797 64.120 62.300 0.038 0.000 1.022 595 V CB -0.640 31.179 31.823 -0.007 0.000 0.641 595 V HN 0.263 nan 8.190 nan 0.000 0.445 596 L N -0.486 120.674 121.223 -0.106 0.000 2.042 596 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 596 L C 2.580 179.378 176.870 -0.120 0.000 1.076 596 L CA 1.936 56.693 54.840 -0.138 0.000 0.749 596 L CB -0.725 41.163 42.059 -0.285 0.000 0.893 596 L HN 0.342 nan 8.230 nan 0.000 0.432 597 E N -0.026 120.071 120.200 -0.172 0.000 2.097 597 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 597 E C 1.990 178.438 176.600 -0.254 0.000 1.000 597 E CA 1.696 57.961 56.400 -0.225 0.000 0.804 597 E CB -0.042 29.494 29.700 -0.275 0.000 0.740 597 E HN 0.543 nan 8.360 nan 0.000 0.454 598 H N -2.128 116.915 119.070 -0.044 0.000 2.529 598 H HA 0.031 4.587 4.556 -0.000 0.000 0.277 598 H C 1.547 176.870 175.328 -0.008 0.000 0.999 598 H CA 1.104 57.138 56.048 -0.023 0.000 1.256 598 H CB 0.573 30.317 29.762 -0.029 0.000 1.402 598 H HN 0.206 nan 8.280 nan 0.000 0.566 599 V N -3.337 116.614 119.914 0.063 0.000 3.480 599 V HA 0.241 4.361 4.120 -0.000 0.000 0.263 599 V C 0.507 176.660 176.094 0.098 0.000 1.442 599 V CA -0.251 62.082 62.300 0.054 0.000 1.053 599 V CB 0.126 31.959 31.823 0.017 0.000 0.846 599 V HN 0.022 nan 8.190 nan 0.000 0.440 600 L N 2.172 123.440 121.223 0.075 0.000 2.397 600 L HA 0.376 4.716 4.340 -0.000 0.000 0.271 600 L C 0.600 177.559 176.870 0.147 0.000 1.148 600 L CA 0.114 55.013 54.840 0.098 0.000 0.825 600 L CB 1.155 43.223 42.059 0.016 0.000 1.117 600 L HN 0.359 nan 8.230 nan 0.000 0.456 601 E N 2.109 122.402 120.200 0.155 0.000 2.415 601 E HA -0.042 4.308 4.350 -0.000 0.000 0.263 601 E C -0.735 175.805 176.600 -0.099 0.000 0.995 601 E CA -0.694 55.660 56.400 -0.077 0.000 0.915 601 E CB 0.568 30.085 29.700 -0.305 0.000 0.951 601 E HN 0.365 nan 8.360 nan 0.000 0.449 602 D N 2.479 122.802 120.400 -0.130 0.000 2.506 602 D HA 0.289 4.929 4.640 -0.000 0.000 0.234 602 D C 0.108 176.351 176.300 -0.096 0.000 1.143 602 D CA 1.049 54.993 54.000 -0.092 0.000 0.871 602 D CB 1.180 41.930 40.800 -0.084 0.000 1.190 602 D HN 0.605 nan 8.370 nan 0.000 0.459 603 G N 0.823 109.585 108.800 -0.063 0.000 2.340 603 G HA2 0.038 3.997 3.960 -0.000 0.000 0.298 603 G HA3 0.038 3.997 3.960 -0.000 0.000 0.298 603 G C 0.492 175.372 174.900 -0.033 0.000 1.498 603 G CA -0.612 44.457 45.100 -0.052 0.000 0.847 603 G HN 0.265 nan 8.290 nan 0.000 0.594 604 K N 0.316 120.701 120.400 -0.026 0.000 2.077 604 K HA -0.164 4.156 4.320 -0.000 0.000 0.213 604 K C 2.237 178.834 176.600 -0.006 0.000 1.051 604 K CA 2.113 58.391 56.287 -0.014 0.000 0.929 604 K CB -0.346 32.146 32.500 -0.012 0.000 0.715 604 K HN 0.557 nan 8.250 nan 0.000 0.451 605 K N 0.694 121.091 120.400 -0.006 0.000 2.032 605 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 605 K C 2.336 178.941 176.600 0.009 0.000 1.048 605 K CA 1.646 57.935 56.287 0.005 0.000 0.927 605 K CB -0.250 32.253 32.500 0.006 0.000 0.712 605 K HN 0.218 nan 8.250 nan 0.000 0.441 606 K N 1.173 121.571 120.400 -0.004 0.000 2.052 606 K HA -0.261 4.059 4.320 -0.000 0.000 0.215 606 K C 1.809 178.404 176.600 -0.008 0.000 1.053 606 K CA 2.084 58.364 56.287 -0.012 0.000 0.934 606 K CB -0.125 32.358 32.500 -0.028 0.000 0.717 606 K HN 0.067 nan 8.250 nan 0.000 0.450 607 N N 0.782 119.476 118.700 -0.009 0.000 2.037 607 N HA -0.250 4.490 4.740 -0.000 0.000 0.196 607 N C 1.858 177.379 175.510 0.018 0.000 1.034 607 N CA 2.037 55.085 53.050 -0.003 0.000 0.861 607 N CB -0.575 37.908 38.487 -0.006 0.000 1.039 607 N HN 0.344 nan 8.380 nan 0.000 0.427 608 R N 0.959 121.474 120.500 0.025 0.000 2.081 608 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 608 R C 2.077 178.420 176.300 0.072 0.000 1.131 608 R CA 1.043 57.167 56.100 0.040 0.000 0.960 608 R CB -0.968 29.351 30.300 0.032 0.000 0.856 608 R HN 0.273 nan 8.270 nan 0.000 0.436 609 L N -0.183 121.089 121.223 0.081 0.000 2.027 609 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 609 L C 1.906 178.900 176.870 0.207 0.000 1.074 609 L CA 1.750 56.677 54.840 0.145 0.000 0.745 609 L CB -0.385 41.742 42.059 0.112 0.000 0.898 609 L HN 0.233 nan 8.230 nan 0.000 0.433 610 M N -0.219 119.430 119.600 0.082 0.000 2.106 610 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 610 M C 2.528 178.906 176.300 0.130 0.000 1.068 610 M CA 1.952 57.286 55.300 0.057 0.000 1.100 610 M CB -2.133 30.446 32.600 -0.034 0.000 1.351 610 M HN 0.627 nan 8.290 nan 0.000 0.404 611 S N -0.629 115.131 115.700 0.099 0.000 2.474 611 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 611 S C 1.840 176.506 174.600 0.110 0.000 0.997 611 S CA 0.847 59.099 58.200 0.087 0.000 0.949 611 S CB -0.352 62.881 63.200 0.055 0.000 0.766 611 S HN 0.502 nan 8.310 nan 0.000 0.517 612 K N -0.031 120.463 120.400 0.158 0.000 2.361 612 K HA 0.262 4.582 4.320 -0.000 0.000 0.196 612 K C 0.302 176.965 176.600 0.104 0.000 1.039 612 K CA 0.338 56.701 56.287 0.128 0.000 1.001 612 K CB -0.139 32.434 32.500 0.121 0.000 0.795 612 K HN 0.445 nan 8.250 nan 0.000 0.495 613 F N 2.747 122.706 119.950 0.015 0.000 2.716 613 F HA 0.001 4.528 4.527 0.000 0.000 0.301 613 F C 0.519 176.259 175.800 -0.100 0.000 1.210 613 F CA -0.253 57.699 58.000 -0.079 0.000 1.422 613 F CB -0.297 38.623 39.000 -0.135 0.000 1.073 613 F HN -0.095 nan 8.300 nan 0.000 0.525 614 K N 0.373 120.829 120.400 0.094 0.000 2.380 614 K HA 0.073 4.393 4.320 -0.000 0.000 0.267 614 K C 0.307 176.957 176.600 0.083 0.000 0.990 614 K CA -0.670 55.652 56.287 0.059 0.000 0.946 614 K CB 0.414 32.950 32.500 0.061 0.000 0.937 614 K HN 0.129 nan 8.250 nan 0.000 0.491 615 E N 0.000 120.249 120.200 0.081 0.000 2.725 615 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 615 E CA 0.000 56.427 56.400 0.045 0.000 0.976 615 E CB 0.000 29.726 29.700 0.043 0.000 0.812 615 E HN 0.000 nan 8.360 nan 0.000 0.440