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_B 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 0.000 176.610 176.600 0.017 0.000 0.988 417 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 417 K CB 0.000 32.193 32.500 -0.513 0.000 1.064 418 L N 1.449 122.634 121.223 -0.062 0.000 2.529 418 L HA 0.274 4.613 4.340 -0.002 0.000 0.223 418 L C 0.098 177.096 176.870 0.212 0.000 1.113 418 L CA 1.243 56.108 54.840 0.042 0.000 0.861 418 L CB -0.626 41.416 42.059 -0.027 0.000 1.012 418 L HN 0.623 nan 8.230 nan 0.000 0.461 419 F N -0.101 119.870 119.950 0.035 0.000 2.908 419 F HA 0.667 5.193 4.527 -0.001 0.000 0.355 419 F C -0.272 175.541 175.800 0.022 0.000 1.367 419 F CA -2.608 55.415 58.000 0.038 0.000 1.086 419 F CB 0.081 39.116 39.000 0.058 0.000 1.702 419 F HN -0.212 nan 8.300 nan 0.000 0.463 420 I N 0.343 120.747 120.570 -0.277 0.000 2.571 420 I HA 0.278 4.448 4.170 -0.002 0.000 0.286 420 I C 0.059 175.869 176.117 -0.511 0.000 1.134 420 I CA -0.130 60.966 61.300 -0.340 0.000 1.052 420 I CB 1.967 39.891 38.000 -0.128 0.000 1.237 420 I HN 0.802 nan 8.210 nan 0.000 0.435 421 T N 0.656 114.941 114.554 -0.450 0.000 3.015 421 T HA 0.225 4.574 4.350 -0.002 0.000 0.250 421 T C 0.388 174.960 174.700 -0.213 0.000 1.057 421 T CA 0.333 62.212 62.100 -0.370 0.000 1.066 421 T CB 0.274 68.953 68.868 -0.315 0.000 0.959 421 T HN 0.783 nan 8.240 nan 0.000 0.488 422 E N -0.191 119.908 120.200 -0.168 0.000 2.446 422 E HA 0.592 4.941 4.350 -0.002 0.000 0.276 422 E C 0.029 176.557 176.600 -0.120 0.000 0.969 422 E CA -0.955 55.365 56.400 -0.132 0.000 0.800 422 E CB 1.394 31.048 29.700 -0.077 0.000 1.341 422 E HN 0.476 nan 8.360 nan 0.000 0.460 423 G N -0.404 108.330 108.800 -0.111 0.000 2.566 423 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.599 423 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.599 423 G C -1.841 172.963 174.900 -0.159 0.000 1.292 423 G CA -0.641 44.437 45.100 -0.036 0.000 0.922 423 G HN 0.461 nan 8.290 nan 0.000 0.514 424 Y N 0.278 120.568 120.300 -0.016 0.000 2.457 424 Y HA 0.681 5.230 4.550 -0.001 0.000 0.343 424 Y C 0.087 175.982 175.900 -0.008 0.000 0.994 424 Y CA -0.247 57.846 58.100 -0.011 0.000 1.031 424 Y CB 2.684 41.140 38.460 -0.007 0.000 1.246 424 Y HN 0.898 nan 8.280 nan 0.000 0.449 425 E N 1.924 122.200 120.200 0.126 0.000 2.347 425 E HA 0.509 4.859 4.350 -0.002 0.000 0.285 425 E C -1.965 174.673 176.600 0.064 0.000 0.925 425 E CA -0.682 55.760 56.400 0.069 0.000 0.779 425 E CB 1.676 31.391 29.700 0.025 0.000 1.233 425 E HN 0.410 nan 8.360 nan 0.000 0.414 426 V N 3.730 123.677 119.914 0.056 0.000 2.655 426 V HA 0.294 4.413 4.120 -0.002 0.000 0.300 426 V C 1.538 177.650 176.094 0.031 0.000 1.044 426 V CA 1.252 63.580 62.300 0.046 0.000 1.095 426 V CB 0.908 32.753 31.823 0.037 0.000 0.952 426 V HN 1.060 nan 8.190 nan 0.000 0.485 427 G N 3.989 112.806 108.800 0.030 0.000 2.233 427 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.270 427 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.270 427 G C 0.365 175.272 174.900 0.011 0.000 1.011 427 G CA 0.923 46.035 45.100 0.019 0.000 0.762 427 G HN 0.810 nan 8.290 nan 0.000 0.511 428 R N -0.634 119.873 120.500 0.012 0.000 2.480 428 R HA 0.624 4.963 4.340 -0.002 0.000 0.306 428 R C -1.124 175.176 176.300 0.001 0.000 0.958 428 R CA -0.626 55.479 56.100 0.008 0.000 0.861 428 R CB 1.803 32.109 30.300 0.011 0.000 1.171 428 R HN 0.106 nan 8.270 nan 0.000 0.445 429 V N 4.271 124.190 119.914 0.008 0.000 2.577 429 V HA 0.240 4.359 4.120 -0.002 0.000 0.303 429 V C -0.604 175.501 176.094 0.017 0.000 1.042 429 V CA -1.107 61.195 62.300 0.004 0.000 0.872 429 V CB 1.969 33.798 31.823 0.011 0.000 0.998 429 V HN 0.752 nan 8.190 nan 0.000 0.423 430 N N 4.016 122.712 118.700 -0.007 0.000 2.549 430 N HA 0.190 4.930 4.740 -0.002 0.000 0.267 430 N C 0.558 176.084 175.510 0.026 0.000 1.182 430 N CA 0.277 53.334 53.050 0.011 0.000 1.019 430 N CB 1.331 39.791 38.487 -0.044 0.000 1.380 430 N HN 0.917 nan 8.380 nan 0.000 0.505 431 G N 0.711 109.545 108.800 0.056 0.000 2.683 431 G HA2 0.468 4.427 3.960 -0.002 0.000 0.260 431 G HA3 0.468 4.427 3.960 -0.002 0.000 0.260 431 G C -0.208 174.712 174.900 0.033 0.000 1.238 431 G CA -0.268 44.861 45.100 0.050 0.000 0.934 431 G HN 0.446 nan 8.290 nan 0.000 0.534 432 L N -0.566 120.663 121.223 0.008 0.000 2.409 432 L HA 0.752 5.091 4.340 -0.002 0.000 0.262 432 L C 0.304 177.146 176.870 -0.046 0.000 0.992 432 L CA -0.711 54.116 54.840 -0.021 0.000 0.817 432 L CB 2.215 44.262 42.059 -0.019 0.000 1.350 432 L HN 0.785 nan 8.230 nan 0.000 0.411 433 A N 1.284 124.052 122.820 -0.087 0.000 2.507 433 A HA 0.976 5.295 4.320 -0.002 0.000 0.284 433 A C -1.174 176.348 177.584 -0.104 0.000 1.281 433 A CA -0.515 51.458 52.037 -0.108 0.000 0.744 433 A CB 2.004 20.908 19.000 -0.160 0.000 1.332 433 A HN 0.698 nan 8.150 nan 0.000 0.454 434 V N -2.220 117.634 119.914 -0.101 0.000 2.876 434 V HA 0.625 4.744 4.120 -0.002 0.000 0.312 434 V C 0.044 176.085 176.094 -0.088 0.000 1.085 434 V CA -0.381 61.869 62.300 -0.084 0.000 0.945 434 V CB 1.555 33.341 31.823 -0.061 0.000 1.017 434 V HN 0.834 nan 8.190 nan 0.000 0.428 435 I N 2.062 122.588 120.570 -0.073 0.000 3.427 435 I HA 0.431 4.600 4.170 -0.002 0.000 0.288 435 I C 1.504 177.601 176.117 -0.034 0.000 1.249 435 I CA 1.387 62.654 61.300 -0.056 0.000 1.421 435 I CB 0.661 38.637 38.000 -0.039 0.000 1.086 435 I HN 1.085 nan 8.210 nan 0.000 0.448 436 G N -0.242 108.536 108.800 -0.036 0.000 2.684 436 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.107 436 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.107 436 G C 0.678 175.560 174.900 -0.030 0.000 1.201 436 G CA 0.193 45.275 45.100 -0.031 0.000 1.113 436 G HN 0.076 nan 8.290 nan 0.000 0.356 437 E N 1.335 121.521 120.200 -0.024 0.000 2.132 437 E HA -0.181 4.169 4.350 -0.002 0.000 0.218 437 E C 1.215 177.799 176.600 -0.026 0.000 1.058 437 E CA 3.302 59.689 56.400 -0.022 0.000 0.882 437 E CB -0.279 29.410 29.700 -0.018 0.000 0.774 437 E HN 1.599 nan 8.360 nan 0.000 0.467 438 S N -3.924 111.758 115.700 -0.030 0.000 4.541 438 S HA 0.357 4.826 4.470 -0.002 0.000 0.054 438 S C -0.579 174.003 174.600 -0.031 0.000 0.861 438 S CA -0.130 58.051 58.200 -0.033 0.000 0.871 438 S CB -0.867 62.315 63.200 -0.029 0.000 0.607 438 S HN 0.769 nan 8.310 nan 0.000 0.783 439 A N 0.857 123.656 122.820 -0.035 0.000 3.422 439 A HA 0.792 5.111 4.320 -0.002 0.000 0.271 439 A C 0.860 178.414 177.584 -0.049 0.000 1.104 439 A CA 0.112 52.130 52.037 -0.032 0.000 0.899 439 A CB -0.209 18.777 19.000 -0.022 0.000 1.309 439 A HN 2.077 nan 8.150 nan 0.000 0.580 440 G N 1.104 109.873 108.800 -0.051 0.000 2.382 440 G HA2 0.292 4.251 3.960 -0.002 0.000 0.239 440 G HA3 0.292 4.251 3.960 -0.002 0.000 0.239 440 G C 0.139 174.996 174.900 -0.071 0.000 0.948 440 G CA 1.179 46.244 45.100 -0.058 0.000 0.908 440 G HN 1.788 nan 8.290 nan 0.000 0.415 441 I N -0.798 119.710 120.570 -0.103 0.000 2.692 441 I HA 0.485 4.655 4.170 -0.002 0.000 0.293 441 I C -0.057 176.005 176.117 -0.091 0.000 1.200 441 I CA -1.531 59.689 61.300 -0.133 0.000 1.036 441 I CB 2.074 39.889 38.000 -0.308 0.000 1.258 441 I HN 0.326 nan 8.210 nan 0.000 0.421 442 V N 5.557 125.479 119.914 0.013 0.000 2.584 442 V HA -0.008 4.111 4.120 -0.002 0.000 0.303 442 V C 0.281 176.396 176.094 0.035 0.000 1.035 442 V CA 0.305 62.667 62.300 0.103 0.000 1.172 442 V CB 0.461 32.484 31.823 0.333 0.000 0.896 442 V HN 0.593 nan 8.190 nan 0.000 0.486 443 L N 7.762 129.011 121.223 0.044 0.000 2.445 443 L HA 0.408 4.747 4.340 -0.002 0.000 0.252 443 L C -2.402 174.585 176.870 0.195 0.000 1.105 443 L CA -1.763 53.124 54.840 0.078 0.000 0.943 443 L CB 1.995 44.056 42.059 0.003 0.000 1.277 443 L HN 0.507 nan 8.230 nan 0.000 0.465 444 P HA 0.021 nan 4.420 nan 0.000 0.263 444 P C -0.773 176.642 177.300 0.191 0.000 1.195 444 P CA 0.242 63.463 63.100 0.202 0.000 0.762 444 P CB 0.391 32.233 31.700 0.236 0.000 0.799 445 I N 4.709 125.347 120.570 0.112 0.000 2.437 445 I HA 0.416 4.585 4.170 -0.002 0.000 0.298 445 I C 0.482 176.587 176.117 -0.020 0.000 0.984 445 I CA -0.615 60.687 61.300 0.003 0.000 1.214 445 I CB 0.912 38.895 38.000 -0.028 0.000 1.365 445 I HN 0.260 nan 8.210 nan 0.000 0.469 446 I N 4.172 124.700 120.570 -0.071 0.000 2.498 446 I HA 0.649 4.818 4.170 -0.002 0.000 0.290 446 I C -0.130 175.951 176.117 -0.059 0.000 1.032 446 I CA -0.591 60.687 61.300 -0.038 0.000 1.073 446 I CB 2.150 40.144 38.000 -0.011 0.000 1.251 446 I HN 0.700 nan 8.210 nan 0.000 0.426 447 A N 4.839 127.642 122.820 -0.029 0.000 2.374 447 A HA 0.853 5.172 4.320 -0.002 0.000 0.317 447 A C -1.005 176.588 177.584 0.016 0.000 1.094 447 A CA -0.468 51.560 52.037 -0.015 0.000 0.765 447 A CB 1.957 20.949 19.000 -0.014 0.000 1.268 447 A HN 0.704 nan 8.150 nan 0.000 0.438 448 E N 0.144 120.373 120.200 0.049 0.000 2.308 448 E HA 0.553 4.902 4.350 -0.002 0.000 0.275 448 E C -1.455 175.200 176.600 0.091 0.000 0.890 448 E CA -0.570 55.866 56.400 0.060 0.000 0.754 448 E CB 2.073 31.802 29.700 0.048 0.000 1.207 448 E HN 1.298 nan 8.360 nan 0.000 0.426 449 V N 1.640 121.595 119.914 0.068 0.000 2.531 449 V HA 0.910 5.029 4.120 -0.002 0.000 0.301 449 V C -0.606 175.525 176.094 0.062 0.000 1.034 449 V CA 0.094 62.435 62.300 0.068 0.000 0.865 449 V CB 1.221 33.068 31.823 0.041 0.000 0.995 449 V HN 0.813 nan 8.190 nan 0.000 0.424 450 T N 2.871 117.471 114.554 0.076 0.000 2.916 450 T HA 0.790 5.140 4.350 -0.002 0.000 0.292 450 T C -3.064 171.663 174.700 0.045 0.000 1.055 450 T CA -2.343 59.790 62.100 0.055 0.000 1.009 450 T CB 1.875 70.778 68.868 0.059 0.000 1.118 450 T HN 0.588 nan 8.240 nan 0.000 0.497 451 P HA 0.185 nan 4.420 nan 0.000 0.268 451 P C 0.349 177.666 177.300 0.028 0.000 1.208 451 P CA -0.353 62.761 63.100 0.024 0.000 0.777 451 P CB 0.200 31.911 31.700 0.018 0.000 0.875 452 S N 2.416 118.129 115.700 0.021 0.000 3.110 452 S HA 0.087 4.556 4.470 -0.002 0.000 0.253 452 S C 0.511 175.123 174.600 0.020 0.000 1.074 452 S CA 0.158 58.371 58.200 0.021 0.000 1.201 452 S CB -1.211 61.997 63.200 0.013 0.000 0.889 452 S HN 0.367 nan 8.310 nan 0.000 0.490 458 G N -0.117 108.682 108.800 -0.002 0.000 2.508 458 G HA2 0.704 4.663 3.960 -0.002 0.000 0.278 458 G HA3 0.704 4.663 3.960 -0.002 0.000 0.278 458 G C -0.840 174.049 174.900 -0.017 0.000 1.389 458 G CA 0.019 45.114 45.100 -0.008 0.000 1.050 458 G HN 0.575 nan 8.290 nan 0.000 0.522 459 R N -2.580 117.900 120.500 -0.034 0.000 2.739 459 R HA 0.332 4.671 4.340 -0.002 0.000 0.266 459 R C -2.064 174.186 176.300 -0.084 0.000 1.044 459 R CA -0.794 55.278 56.100 -0.048 0.000 0.885 459 R CB 0.939 31.212 30.300 -0.045 0.000 1.260 459 R HN 0.339 nan 8.270 nan 0.000 0.477 460 V N 3.372 123.241 119.914 -0.076 0.000 2.389 460 V HA 0.290 4.409 4.120 -0.002 0.000 0.264 460 V C 0.552 176.569 176.094 -0.127 0.000 1.049 460 V CA -0.303 61.937 62.300 -0.099 0.000 0.932 460 V CB 0.627 32.422 31.823 -0.047 0.000 1.011 460 V HN 0.508 nan 8.190 nan 0.000 0.475 461 I N 5.104 125.527 120.570 -0.246 0.000 2.297 461 I HA 0.680 4.849 4.170 -0.002 0.000 0.291 461 I C 0.419 176.464 176.117 -0.120 0.000 1.033 461 I CA 0.068 61.228 61.300 -0.233 0.000 1.253 461 I CB 0.935 38.666 38.000 -0.448 0.000 1.396 461 I HN 0.688 nan 8.210 nan 0.000 0.476 462 A N 4.544 127.352 122.820 -0.020 0.000 2.498 462 A HA 0.853 5.172 4.320 -0.002 0.000 0.298 462 A C -0.543 177.093 177.584 0.085 0.000 1.075 462 A CA -0.477 51.585 52.037 0.042 0.000 0.714 462 A CB 2.136 21.183 19.000 0.079 0.000 1.299 462 A HN 0.502 nan 8.150 nan 0.000 0.407 463 T N -0.240 114.393 114.554 0.132 0.000 2.930 463 T HA 0.760 5.109 4.350 -0.002 0.000 0.290 463 T C 0.462 175.254 174.700 0.155 0.000 1.052 463 T CA 0.930 63.103 62.100 0.122 0.000 1.017 463 T CB 1.411 70.341 68.868 0.103 0.000 1.137 463 T HN 2.562 nan 8.240 nan 0.000 0.511 464 G N 1.588 110.447 108.800 0.098 0.000 2.750 464 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.228 464 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.228 464 G C 0.567 175.491 174.900 0.039 0.000 1.367 464 G CA 0.143 45.283 45.100 0.068 0.000 0.871 464 G HN 0.740 nan 8.290 nan 0.000 0.560 465 R N -0.319 120.179 120.500 -0.004 0.000 2.193 465 R HA 0.063 4.402 4.340 -0.002 0.000 0.213 465 R C 2.196 178.463 176.300 -0.055 0.000 1.055 465 R CA 1.410 57.496 56.100 -0.024 0.000 0.995 465 R CB -0.194 30.087 30.300 -0.033 0.000 0.893 465 R HN 0.477 nan 8.270 nan 0.000 0.459 466 L N 2.174 123.320 121.223 -0.128 0.000 2.612 466 L HA 0.035 4.374 4.340 -0.002 0.000 0.230 466 L C 2.354 179.256 176.870 0.053 0.000 1.140 466 L CA 0.169 54.895 54.840 -0.190 0.000 0.896 466 L CB -0.448 41.200 42.059 -0.686 0.000 1.065 466 L HN 0.144 nan 8.230 nan 0.000 0.447 467 Q N 1.175 121.046 119.800 0.118 0.000 2.224 467 Q HA -0.236 4.103 4.340 -0.002 0.000 0.203 467 Q C 1.722 177.793 176.000 0.119 0.000 0.970 467 Q CA 1.626 57.538 55.803 0.182 0.000 0.865 467 Q CB -0.345 28.466 28.738 0.121 0.000 0.922 467 Q HN 0.772 nan 8.270 nan 0.000 0.445 468 E N 1.091 121.334 120.200 0.072 0.000 2.208 468 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 468 E C 1.855 178.490 176.600 0.058 0.000 0.988 468 E CA 0.660 57.090 56.400 0.050 0.000 0.828 468 E CB -0.187 29.530 29.700 0.028 0.000 0.763 468 E HN 0.463 nan 8.360 nan 0.000 0.478 469 I N 1.714 122.327 120.570 0.071 0.000 2.406 469 I HA -0.143 4.026 4.170 -0.002 0.000 0.249 469 I C 2.670 178.864 176.117 0.128 0.000 1.122 469 I CA 0.928 62.278 61.300 0.082 0.000 1.431 469 I CB -0.211 37.828 38.000 0.065 0.000 1.087 469 I HN 0.217 nan 8.210 nan 0.000 0.424 470 A N 1.098 124.045 122.820 0.211 0.000 1.892 470 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 470 A C 2.386 180.018 177.584 0.081 0.000 1.188 470 A CA 1.923 54.063 52.037 0.173 0.000 0.631 470 A CB -0.669 18.439 19.000 0.181 0.000 0.822 470 A HN 0.344 nan 8.150 nan 0.000 0.447 471 R N -0.852 119.689 120.500 0.067 0.000 2.115 471 R HA -0.110 4.230 4.340 -0.002 0.000 0.230 471 R C 2.306 178.627 176.300 0.035 0.000 1.111 471 R CA 1.335 57.457 56.100 0.036 0.000 0.976 471 R CB -0.273 30.043 30.300 0.028 0.000 0.870 471 R HN 0.826 nan 8.270 nan 0.000 0.445 472 E N 0.918 121.144 120.200 0.043 0.000 2.072 472 E HA -0.137 4.212 4.350 -0.002 0.000 0.190 472 E C 1.927 178.548 176.600 0.036 0.000 0.982 472 E CA 0.996 57.417 56.400 0.035 0.000 0.803 472 E CB 0.013 29.733 29.700 0.033 0.000 0.755 472 E HN 0.332 nan 8.360 nan 0.000 0.453 473 A N 0.691 123.539 122.820 0.046 0.000 1.898 473 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 473 A C 2.373 179.978 177.584 0.034 0.000 1.181 473 A CA 1.330 53.393 52.037 0.042 0.000 0.620 473 A CB -0.656 18.378 19.000 0.057 0.000 0.819 473 A HN 0.210 nan 8.150 nan 0.000 0.442 474 V N -0.175 119.757 119.914 0.030 0.000 2.219 474 V HA -0.399 3.720 4.120 -0.002 0.000 0.248 474 V C 2.527 178.636 176.094 0.025 0.000 1.053 474 V CA 2.644 64.957 62.300 0.022 0.000 1.009 474 V CB -0.974 30.854 31.823 0.009 0.000 0.636 474 V HN 0.701 nan 8.190 nan 0.000 0.445 475 M N 1.100 120.713 119.600 0.023 0.000 2.270 475 M HA -0.318 4.161 4.480 -0.002 0.000 0.254 475 M C 1.887 178.205 176.300 0.029 0.000 1.072 475 M CA 2.680 57.994 55.300 0.023 0.000 1.077 475 M CB -0.679 31.933 32.600 0.021 0.000 1.288 475 M HN 0.392 nan 8.290 nan 0.000 0.424 476 N N -0.641 118.078 118.700 0.031 0.000 2.244 476 N HA -0.114 4.625 4.740 -0.002 0.000 0.183 476 N C 1.650 177.189 175.510 0.048 0.000 1.016 476 N CA 1.524 54.596 53.050 0.036 0.000 0.866 476 N CB -0.547 37.959 38.487 0.032 0.000 0.980 476 N HN 0.361 nan 8.380 nan 0.000 0.430 477 V N 0.202 120.145 119.914 0.047 0.000 2.649 477 V HA -0.089 4.030 4.120 -0.002 0.000 0.248 477 V C 1.789 177.930 176.094 0.078 0.000 1.054 477 V CA 1.169 63.506 62.300 0.062 0.000 1.073 477 V CB -0.420 31.432 31.823 0.048 0.000 0.699 477 V HN 0.229 nan 8.190 nan 0.000 0.463 478 S N 0.846 116.581 115.700 0.058 0.000 2.365 478 S HA -0.260 4.209 4.470 -0.002 0.000 0.225 478 S C 2.147 176.783 174.600 0.061 0.000 1.039 478 S CA 1.693 59.926 58.200 0.055 0.000 1.033 478 S CB -0.638 62.583 63.200 0.035 0.000 0.887 478 S HN 0.759 nan 8.310 nan 0.000 0.447 479 A N 1.675 124.528 122.820 0.056 0.000 1.845 479 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 479 A C 2.233 179.866 177.584 0.082 0.000 1.195 479 A CA 1.670 53.736 52.037 0.049 0.000 0.616 479 A CB -0.841 18.182 19.000 0.038 0.000 0.832 479 A HN 0.553 nan 8.150 nan 0.000 0.443 480 I N -0.596 120.053 120.570 0.131 0.000 2.113 480 I HA -0.223 3.946 4.170 -0.002 0.000 0.238 480 I C 2.122 178.466 176.117 0.378 0.000 1.070 480 I CA 1.701 63.151 61.300 0.250 0.000 1.332 480 I CB -0.374 37.779 38.000 0.255 0.000 1.044 480 I HN 0.375 nan 8.210 nan 0.000 0.402 481 I N 0.568 121.326 120.570 0.314 0.000 2.093 481 I HA -0.433 3.736 4.170 -0.002 0.000 0.239 481 I C 2.595 178.797 176.117 0.142 0.000 1.026 481 I CA 2.209 63.664 61.300 0.258 0.000 1.295 481 I CB -0.649 37.453 38.000 0.171 0.000 1.007 481 I HN 0.291 nan 8.210 nan 0.000 0.401 482 K N 0.893 121.346 120.400 0.088 0.000 1.980 482 K HA -0.285 4.034 4.320 -0.002 0.000 0.223 482 K C 1.976 178.583 176.600 0.012 0.000 1.052 482 K CA 2.058 58.367 56.287 0.036 0.000 0.974 482 K CB -0.514 31.998 32.500 0.020 0.000 0.734 482 K HN 0.151 nan 8.250 nan 0.000 0.447 483 K N -0.682 119.706 120.400 -0.019 0.000 2.117 483 K HA -0.284 4.035 4.320 -0.002 0.000 0.215 483 K C 1.884 178.369 176.600 -0.192 0.000 1.053 483 K CA 2.214 58.411 56.287 -0.150 0.000 0.935 483 K CB -0.225 32.109 32.500 -0.276 0.000 0.719 483 K HN 0.253 nan 8.250 nan 0.000 0.460 484 Y N -1.165 119.138 120.300 0.005 0.000 2.507 484 Y HA 0.039 4.587 4.550 -0.002 0.000 0.263 484 Y C 2.277 178.036 175.900 -0.235 0.000 1.093 484 Y CA 1.069 59.113 58.100 -0.093 0.000 1.285 484 Y CB 0.713 39.131 38.460 -0.070 0.000 1.115 484 Y HN 0.341 nan 8.280 nan 0.000 0.533 485 T N -4.939 109.592 114.554 -0.039 0.000 2.985 485 T HA 0.379 4.728 4.350 -0.002 0.000 0.254 485 T C 1.898 176.574 174.700 -0.041 0.000 1.021 485 T CA 0.664 62.708 62.100 -0.094 0.000 0.957 485 T CB 0.205 68.991 68.868 -0.137 0.000 1.047 485 T HN 0.347 nan 8.240 nan 0.000 0.511 486 G N 2.055 110.843 108.800 -0.019 0.000 2.328 486 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.256 486 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.256 486 G C 0.287 175.184 174.900 -0.004 0.000 1.014 486 G CA 0.355 45.446 45.100 -0.016 0.000 0.620 486 G HN 0.891 nan 8.290 nan 0.000 0.530 487 R N 1.571 122.071 120.500 -0.000 0.000 2.486 487 R HA 0.346 4.685 4.340 -0.002 0.000 0.303 487 R C -0.548 175.764 176.300 0.019 0.000 0.958 487 R CA 0.590 56.696 56.100 0.009 0.000 1.077 487 R CB 0.193 30.502 30.300 0.015 0.000 0.921 487 R HN 0.203 nan 8.270 nan 0.000 0.406 488 D N 5.003 125.411 120.400 0.014 0.000 2.329 488 D HA 0.134 4.773 4.640 -0.002 0.000 0.232 488 D C -0.052 176.258 176.300 0.016 0.000 1.088 488 D CA -0.564 53.445 54.000 0.014 0.000 0.835 488 D CB 0.750 41.554 40.800 0.007 0.000 1.078 488 D HN 0.427 nan 8.370 nan 0.000 0.495 489 I N 3.644 124.227 120.570 0.021 0.000 3.837 489 I HA 0.034 4.203 4.170 -0.002 0.000 0.332 489 I C 1.417 177.542 176.117 0.014 0.000 1.484 489 I CA 0.260 61.573 61.300 0.021 0.000 1.223 489 I CB -0.986 37.031 38.000 0.029 0.000 1.257 489 I HN 0.341 nan 8.210 nan 0.000 0.421 490 S N 0.458 116.164 115.700 0.011 0.000 2.613 490 S HA 0.146 4.616 4.470 -0.002 0.000 0.235 490 S C 1.281 175.884 174.600 0.005 0.000 1.073 490 S CA 0.008 58.212 58.200 0.007 0.000 0.899 490 S CB 0.023 63.227 63.200 0.007 0.000 0.818 490 S HN 0.468 nan 8.310 nan 0.000 0.484 491 N N 0.849 119.553 118.700 0.007 0.000 2.515 491 N HA 0.163 4.903 4.740 -0.002 0.000 0.191 491 N C -0.439 175.077 175.510 0.009 0.000 1.182 491 N CA 0.446 53.501 53.050 0.007 0.000 0.879 491 N CB 0.042 38.533 38.487 0.008 0.000 0.984 491 N HN 0.478 nan 8.380 nan 0.000 0.453 492 M N 0.526 120.131 119.600 0.008 0.000 2.321 492 M HA 0.238 4.717 4.480 -0.002 0.000 0.315 492 M C -1.400 174.901 176.300 0.001 0.000 1.052 492 M CA -0.761 54.545 55.300 0.011 0.000 0.936 492 M CB 2.121 34.730 32.600 0.015 0.000 1.639 492 M HN -0.236 nan 8.290 nan 0.000 0.433 493 D N 2.889 123.293 120.400 0.007 0.000 2.339 493 D HA 0.302 4.942 4.640 -0.002 0.000 0.241 493 D C -0.690 175.601 176.300 -0.016 0.000 1.183 493 D CA 0.062 54.048 54.000 -0.023 0.000 0.859 493 D CB 1.265 42.081 40.800 0.027 0.000 1.067 493 D HN 0.196 nan 8.370 nan 0.000 0.484 494 V N 4.871 124.737 119.914 -0.080 0.000 2.328 494 V HA 0.103 4.223 4.120 -0.002 0.000 0.278 494 V C 0.235 176.221 176.094 -0.180 0.000 1.021 494 V CA -0.686 61.580 62.300 -0.057 0.000 0.838 494 V CB 0.775 32.572 31.823 -0.044 0.000 0.999 494 V HN 0.476 nan 8.190 nan 0.000 0.447 495 H N 5.690 124.746 119.070 -0.023 0.000 2.604 495 H HA 0.422 4.977 4.556 -0.002 0.000 0.306 495 H C -0.603 174.683 175.328 -0.070 0.000 1.075 495 H CA -0.289 55.737 56.048 -0.037 0.000 1.357 495 H CB 1.623 31.367 29.762 -0.030 0.000 1.426 495 H HN 0.347 nan 8.280 nan 0.000 0.470 496 I N 3.445 123.990 120.570 -0.042 0.000 2.389 496 I HA 0.175 4.344 4.170 -0.002 0.000 0.288 496 I C 0.218 176.180 176.117 -0.259 0.000 0.999 496 I CA -0.456 60.740 61.300 -0.174 0.000 1.129 496 I CB 1.773 39.624 38.000 -0.248 0.000 1.288 496 I HN 0.501 nan 8.210 nan 0.000 0.444 497 Q N 5.096 124.730 119.800 -0.276 0.000 2.312 497 Q HA 0.573 4.912 4.340 -0.002 0.000 0.263 497 Q C -1.749 174.057 176.000 -0.322 0.000 0.995 497 Q CA -0.566 55.115 55.803 -0.203 0.000 0.853 497 Q CB 1.965 30.672 28.738 -0.051 0.000 1.300 497 Q HN 0.391 nan 8.270 nan 0.000 0.448 498 F N 2.321 122.318 119.950 0.078 0.000 2.415 498 F HA 0.343 4.870 4.527 -0.001 0.000 0.348 498 F C -0.216 175.650 175.800 0.110 0.000 1.119 498 F CA -0.802 57.262 58.000 0.106 0.000 1.069 498 F CB 1.397 40.470 39.000 0.121 0.000 1.124 498 F HN 0.200 nan 8.300 nan 0.000 0.472 499 V N 3.345 123.423 119.914 0.275 0.000 2.432 499 V HA 0.763 4.882 4.120 -0.002 0.000 0.271 499 V C 0.482 176.687 176.094 0.184 0.000 1.046 499 V CA -0.282 62.133 62.300 0.193 0.000 0.945 499 V CB 0.314 32.238 31.823 0.169 0.000 0.992 499 V HN 1.076 nan 8.190 nan 0.000 0.471 500 G N 3.803 112.570 108.800 -0.054 0.000 2.570 500 G HA2 0.008 3.967 3.960 -0.002 0.000 0.686 500 G HA3 0.008 3.967 3.960 -0.002 0.000 0.686 500 G C -0.125 174.282 174.900 -0.821 0.000 1.257 500 G CA -0.356 44.474 45.100 -0.450 0.000 0.846 500 G HN 1.347 nan 8.290 nan 0.000 0.627 501 T N -0.860 113.063 114.554 -1.051 0.000 3.243 501 T HA 0.616 4.965 4.350 -0.002 0.000 0.245 501 T C -0.075 174.296 174.700 -0.549 0.000 1.263 501 T CA -0.349 61.408 62.100 -0.572 0.000 1.228 501 T CB -0.563 68.121 68.868 -0.307 0.000 1.097 501 T HN 0.816 nan 8.240 nan 0.000 0.628 502 Y N 0.449 120.741 120.300 -0.014 0.000 2.387 502 Y HA 0.684 5.233 4.550 -0.002 0.000 0.330 502 Y C 0.617 176.499 175.900 -0.031 0.000 1.133 502 Y CA -1.411 56.673 58.100 -0.027 0.000 1.152 502 Y CB 1.056 39.496 38.460 -0.034 0.000 1.215 502 Y HN 0.325 nan 8.280 nan 0.000 0.466 503 E N -0.143 120.133 120.200 0.125 0.000 2.281 503 E HA 0.497 4.846 4.350 -0.002 0.000 0.262 503 E C 0.387 177.013 176.600 0.045 0.000 0.933 503 E CA -0.679 55.755 56.400 0.057 0.000 0.809 503 E CB 1.923 31.640 29.700 0.028 0.000 1.242 503 E HN 0.862 nan 8.360 nan 0.000 0.418 504 G N 0.562 109.370 108.800 0.015 0.000 2.196 504 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.268 504 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.268 504 G C 0.658 175.546 174.900 -0.021 0.000 0.975 504 G CA 0.441 45.539 45.100 -0.003 0.000 0.648 504 G HN 0.859 nan 8.290 nan 0.000 0.538 505 V N -0.701 119.200 119.914 -0.022 0.000 2.797 505 V HA 0.365 4.484 4.120 -0.002 0.000 0.264 505 V C 0.482 176.528 176.094 -0.080 0.000 0.949 505 V CA 0.726 62.985 62.300 -0.067 0.000 1.166 505 V CB 0.066 31.850 31.823 -0.065 0.000 0.901 505 V HN 0.431 nan 8.190 nan 0.000 0.464 506 E N 5.142 125.297 120.200 -0.075 0.000 2.217 506 E HA 0.568 4.917 4.350 -0.002 0.000 0.279 506 E C 0.629 177.178 176.600 -0.085 0.000 1.068 506 E CA 0.871 57.229 56.400 -0.069 0.000 0.882 506 E CB 0.756 30.423 29.700 -0.054 0.000 1.039 506 E HN 0.960 nan 8.360 nan 0.000 0.418 507 G N 3.145 111.891 108.800 -0.090 0.000 2.568 507 G HA2 0.248 4.207 3.960 -0.002 0.000 0.293 507 G HA3 0.248 4.207 3.960 -0.002 0.000 0.293 507 G C -0.694 174.177 174.900 -0.049 0.000 1.347 507 G CA -0.685 44.362 45.100 -0.088 0.000 1.039 507 G HN 0.518 nan 8.290 nan 0.000 0.523 508 D N 0.430 120.814 120.400 -0.027 0.000 2.198 508 D HA 0.350 4.989 4.640 -0.002 0.000 0.245 508 D C 0.712 177.013 176.300 0.002 0.000 1.079 508 D CA -0.040 53.954 54.000 -0.011 0.000 0.854 508 D CB 1.587 42.385 40.800 -0.003 0.000 1.148 508 D HN 0.409 nan 8.370 nan 0.000 0.456 509 S N 0.545 116.246 115.700 0.001 0.000 2.558 509 S HA 0.228 4.698 4.470 -0.002 0.000 0.291 509 S C 1.033 175.645 174.600 0.019 0.000 1.306 509 S CA -0.198 58.008 58.200 0.010 0.000 1.056 509 S CB 0.798 64.002 63.200 0.007 0.000 0.836 509 S HN 0.767 nan 8.310 nan 0.000 0.504 510 A N 1.090 123.927 122.820 0.028 0.000 2.771 510 A HA -0.161 4.158 4.320 -0.002 0.000 0.294 510 A C 0.921 178.526 177.584 0.035 0.000 1.500 510 A CA 0.846 52.902 52.037 0.032 0.000 0.829 510 A CB -2.531 16.483 19.000 0.023 0.000 0.998 510 A HN 2.135 nan 8.150 nan 0.000 0.526 511 S N -0.764 114.964 115.700 0.047 0.000 2.558 511 S HA 0.245 4.714 4.470 -0.002 0.000 0.293 511 S C 1.435 176.061 174.600 0.043 0.000 1.292 511 S CA 0.182 58.410 58.200 0.047 0.000 1.063 511 S CB -0.039 63.206 63.200 0.075 0.000 0.831 511 S HN 1.418 nan 8.310 nan 0.000 0.499 512 I N 2.437 123.024 120.570 0.027 0.000 2.584 512 I HA 0.028 4.197 4.170 -0.002 0.000 0.255 512 I C 2.175 178.303 176.117 0.019 0.000 1.145 512 I CA 0.663 61.972 61.300 0.015 0.000 1.462 512 I CB -0.926 37.074 38.000 0.000 0.000 1.102 512 I HN 0.573 nan 8.210 nan 0.000 0.433 513 S N 2.427 118.146 115.700 0.031 0.000 2.390 513 S HA -0.221 4.248 4.470 -0.002 0.000 0.234 513 S C 1.989 176.614 174.600 0.040 0.000 1.063 513 S CA 2.437 60.661 58.200 0.041 0.000 1.108 513 S CB -0.599 62.643 63.200 0.071 0.000 0.975 513 S HN 0.511 nan 8.310 nan 0.000 0.442 514 I N 1.495 122.098 120.570 0.056 0.000 2.179 514 I HA -0.199 3.970 4.170 -0.002 0.000 0.242 514 I C 2.767 178.894 176.117 0.017 0.000 1.088 514 I CA 1.168 62.487 61.300 0.031 0.000 1.357 514 I CB -0.767 37.272 38.000 0.064 0.000 1.051 514 I HN 0.287 nan 8.210 nan 0.000 0.409 515 A N 0.554 123.388 122.820 0.023 0.000 1.908 515 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 515 A C 2.367 179.958 177.584 0.011 0.000 1.181 515 A CA 2.550 54.597 52.037 0.017 0.000 0.627 515 A CB -1.097 17.909 19.000 0.011 0.000 0.818 515 A HN 0.403 nan 8.150 nan 0.000 0.445 516 T N -0.456 114.102 114.554 0.007 0.000 3.023 516 T HA 0.198 4.547 4.350 -0.002 0.000 0.266 516 T C 2.041 176.749 174.700 0.013 0.000 1.093 516 T CA 1.051 63.153 62.100 0.003 0.000 1.129 516 T CB -0.175 68.692 68.868 -0.000 0.000 0.899 516 T HN 0.574 nan 8.240 nan 0.000 0.491 517 A N 0.793 123.619 122.820 0.011 0.000 1.874 517 A HA 0.072 4.391 4.320 -0.002 0.000 0.214 517 A C 2.477 180.069 177.584 0.013 0.000 1.189 517 A CA 0.790 52.832 52.037 0.008 0.000 0.615 517 A CB -0.818 18.178 19.000 -0.008 0.000 0.830 517 A HN 0.314 nan 8.150 nan 0.000 0.443 518 V N 0.530 120.451 119.914 0.012 0.000 2.255 518 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 518 V C 2.444 178.559 176.094 0.035 0.000 1.051 518 V CA 2.227 64.538 62.300 0.020 0.000 1.018 518 V CB -0.812 31.021 31.823 0.018 0.000 0.641 518 V HN 0.568 nan 8.190 nan 0.000 0.445 519 I N 0.154 120.749 120.570 0.041 0.000 2.151 519 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 519 I C 2.749 178.900 176.117 0.057 0.000 1.080 519 I CA 2.034 63.371 61.300 0.062 0.000 1.339 519 I CB -0.525 37.516 38.000 0.067 0.000 1.039 519 I HN 0.349 nan 8.210 nan 0.000 0.409 520 S N 0.389 116.115 115.700 0.044 0.000 2.356 520 S HA -0.207 4.262 4.470 -0.002 0.000 0.223 520 S C 2.214 176.838 174.600 0.040 0.000 1.032 520 S CA 1.489 59.716 58.200 0.045 0.000 1.005 520 S CB -0.287 62.936 63.200 0.039 0.000 0.867 520 S HN 0.470 nan 8.310 nan 0.000 0.449 521 A N 1.422 124.262 122.820 0.034 0.000 1.902 521 A HA 0.038 4.357 4.320 -0.002 0.000 0.217 521 A C 2.078 179.682 177.584 0.033 0.000 1.181 521 A CA 1.411 53.466 52.037 0.030 0.000 0.623 521 A CB -0.591 18.425 19.000 0.026 0.000 0.818 521 A HN 0.563 nan 8.150 nan 0.000 0.443 522 I N 0.089 120.681 120.570 0.037 0.000 2.286 522 I HA -0.087 4.082 4.170 -0.002 0.000 0.245 522 I C 1.834 177.973 176.117 0.036 0.000 1.104 522 I CA 1.089 62.412 61.300 0.037 0.000 1.397 522 I CB -1.213 36.815 38.000 0.046 0.000 1.072 522 I HN 0.317 nan 8.210 nan 0.000 0.417 523 E N 0.430 120.656 120.200 0.043 0.000 2.478 523 E HA 0.109 4.458 4.350 -0.002 0.000 0.194 523 E C 1.427 178.046 176.600 0.031 0.000 1.045 523 E CA 0.617 57.041 56.400 0.040 0.000 0.868 523 E CB -0.056 29.677 29.700 0.056 0.000 0.885 523 E HN 0.480 nan 8.360 nan 0.000 0.505 524 G N 2.230 111.049 108.800 0.031 0.000 2.283 524 G HA2 -0.288 3.672 3.960 -0.002 0.000 0.280 524 G HA3 -0.288 3.672 3.960 -0.002 0.000 0.280 524 G C 0.215 175.132 174.900 0.027 0.000 1.029 524 G CA 0.444 45.559 45.100 0.026 0.000 0.840 524 G HN 0.274 nan 8.290 nan 0.000 0.505 525 I N 0.519 121.111 120.570 0.036 0.000 2.355 525 I HA 0.281 4.450 4.170 -0.002 0.000 0.288 525 I C -2.026 174.128 176.117 0.061 0.000 0.999 525 I CA -2.610 58.714 61.300 0.040 0.000 1.163 525 I CB 1.886 39.911 38.000 0.042 0.000 1.316 525 I HN -0.169 nan 8.210 nan 0.000 0.454 526 P HA -0.057 nan 4.420 nan 0.000 0.266 526 P C -0.674 176.753 177.300 0.211 0.000 1.186 526 P CA 0.057 63.241 63.100 0.140 0.000 0.767 526 P CB 0.480 32.278 31.700 0.164 0.000 0.820 527 V N 3.046 123.062 119.914 0.171 0.000 2.398 527 V HA 0.138 4.257 4.120 -0.002 0.000 0.286 527 V C 0.362 176.381 176.094 -0.125 0.000 1.026 527 V CA -0.591 61.757 62.300 0.080 0.000 0.868 527 V CB 1.373 33.206 31.823 0.017 0.000 0.982 527 V HN 0.505 nan 8.190 nan 0.000 0.443 528 D N 4.169 124.360 120.400 -0.348 0.000 2.426 528 D HA -0.032 4.607 4.640 -0.002 0.000 0.261 528 D C 1.120 177.188 176.300 -0.386 0.000 1.245 528 D CA 0.254 53.780 54.000 -0.790 0.000 0.917 528 D CB 1.142 41.637 40.800 -0.508 0.000 1.123 528 D HN 0.447 nan 8.370 nan 0.000 0.508 529 Q N 1.740 121.315 119.800 -0.375 0.000 2.437 529 Q HA -0.093 4.246 4.340 -0.002 0.000 0.210 529 Q C 1.665 177.524 176.000 -0.234 0.000 0.972 529 Q CA 0.565 56.220 55.803 -0.246 0.000 0.903 529 Q CB -0.171 28.439 28.738 -0.213 0.000 0.967 529 Q HN 0.553 nan 8.270 nan 0.000 0.486 530 S N -1.651 113.904 115.700 -0.242 0.000 2.593 530 S HA 0.166 4.635 4.470 -0.002 0.000 0.217 530 S C 0.683 175.204 174.600 -0.132 0.000 0.966 530 S CA -0.413 57.683 58.200 -0.173 0.000 0.914 530 S CB 0.299 63.413 63.200 -0.142 0.000 0.776 530 S HN -0.047 nan 8.310 nan 0.000 0.523 531 V N 1.601 121.435 119.914 -0.133 0.000 2.495 531 V HA 0.830 4.949 4.120 -0.002 0.000 0.298 531 V C 0.199 176.248 176.094 -0.074 0.000 1.031 531 V CA -0.495 61.751 62.300 -0.090 0.000 0.871 531 V CB 1.159 32.937 31.823 -0.075 0.000 0.988 531 V HN 0.527 nan 8.190 nan 0.000 0.432 532 A N 5.872 128.660 122.820 -0.053 0.000 2.346 532 A HA 1.098 5.417 4.320 -0.002 0.000 0.313 532 A C -0.581 176.986 177.584 -0.028 0.000 1.140 532 A CA -0.725 51.292 52.037 -0.033 0.000 0.826 532 A CB 2.024 21.012 19.000 -0.020 0.000 1.332 532 A HN 1.190 nan 8.150 nan 0.000 0.457 533 M N -0.557 119.034 119.600 -0.016 0.000 2.562 533 M HA 0.709 5.188 4.480 -0.002 0.000 0.281 533 M C -1.169 175.126 176.300 -0.008 0.000 1.195 533 M CA -0.238 55.053 55.300 -0.015 0.000 0.888 533 M CB 1.840 34.434 32.600 -0.010 0.000 1.731 533 M HN 0.765 nan 8.290 nan 0.000 0.493 534 T N 0.566 115.113 114.554 -0.012 0.000 2.923 534 T HA 0.938 5.287 4.350 -0.002 0.000 0.311 534 T C -0.853 173.842 174.700 -0.009 0.000 1.183 534 T CA 0.384 62.479 62.100 -0.009 0.000 1.020 534 T CB 1.978 70.837 68.868 -0.016 0.000 1.165 534 T HN 1.578 nan 8.240 nan 0.000 0.482 535 G N 1.557 110.354 108.800 -0.005 0.000 2.358 535 G HA2 0.462 4.422 3.960 -0.002 0.000 0.301 535 G HA3 0.462 4.422 3.960 -0.002 0.000 0.301 535 G C -1.535 173.365 174.900 0.000 0.000 1.539 535 G CA -0.618 44.478 45.100 -0.005 0.000 0.893 535 G HN 0.782 nan 8.290 nan 0.000 0.636 536 S N -0.674 115.025 115.700 -0.000 0.000 2.472 536 S HA 0.687 5.156 4.470 -0.002 0.000 0.303 536 S C -0.490 174.113 174.600 0.005 0.000 1.099 536 S CA -0.547 57.656 58.200 0.005 0.000 1.077 536 S CB 1.653 64.855 63.200 0.004 0.000 1.031 536 S HN 0.931 nan 8.310 nan 0.000 0.487 537 L N 3.670 124.898 121.223 0.009 0.000 2.282 537 L HA 0.594 4.934 4.340 -0.002 0.000 0.288 537 L C 0.369 177.247 176.870 0.014 0.000 1.033 537 L CA -0.089 54.756 54.840 0.008 0.000 0.807 537 L CB 1.311 43.374 42.059 0.006 0.000 1.209 537 L HN 0.733 nan 8.230 nan 0.000 0.423 538 S N 3.402 119.111 115.700 0.014 0.000 2.614 538 S HA 0.138 4.607 4.470 -0.002 0.000 0.265 538 S C 1.266 175.884 174.600 0.029 0.000 1.303 538 S CA -0.069 58.143 58.200 0.020 0.000 1.000 538 S CB 1.393 64.604 63.200 0.019 0.000 0.935 538 S HN 0.912 nan 8.310 nan 0.000 0.551 539 V N 1.047 120.980 119.914 0.031 0.000 2.469 539 V HA -0.109 4.011 4.120 -0.002 0.000 0.251 539 V C 2.063 178.191 176.094 0.057 0.000 1.064 539 V CA 2.152 64.476 62.300 0.040 0.000 1.066 539 V CB -1.014 30.828 31.823 0.031 0.000 0.667 539 V HN 0.891 nan 8.190 nan 0.000 0.461 540 K N 0.890 121.323 120.400 0.055 0.000 2.432 540 K HA 0.265 4.584 4.320 -0.002 0.000 0.196 540 K C 1.243 177.904 176.600 0.102 0.000 1.038 540 K CA 0.785 57.118 56.287 0.078 0.000 0.986 540 K CB -0.522 32.012 32.500 0.057 0.000 0.782 540 K HN 0.932 nan 8.250 nan 0.000 0.485 541 G N 1.331 110.169 108.800 0.064 0.000 2.204 541 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.244 541 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.244 541 G C -0.664 174.242 174.900 0.009 0.000 1.062 541 G CA -0.021 45.099 45.100 0.034 0.000 0.798 541 G HN 0.355 nan 8.290 nan 0.000 0.496 542 E N -0.968 119.241 120.200 0.015 0.000 2.374 542 E HA 0.459 4.808 4.350 -0.002 0.000 0.260 542 E C 0.367 176.964 176.600 -0.004 0.000 1.101 542 E CA -0.590 55.812 56.400 0.003 0.000 0.907 542 E CB 1.553 31.259 29.700 0.009 0.000 1.014 542 E HN 0.128 nan 8.360 nan 0.000 0.427 543 V N 3.779 123.687 119.914 -0.009 0.000 2.334 543 V HA 0.175 4.294 4.120 -0.002 0.000 0.267 543 V C -0.013 176.078 176.094 -0.005 0.000 1.040 543 V CA -0.352 61.943 62.300 -0.009 0.000 0.866 543 V CB -0.028 31.786 31.823 -0.014 0.000 1.019 543 V HN 0.444 nan 8.190 nan 0.000 0.468 544 L N 7.894 129.115 121.223 -0.003 0.000 2.399 544 L HA 0.492 4.831 4.340 -0.002 0.000 0.266 544 L C -1.912 174.954 176.870 -0.006 0.000 1.114 544 L CA -1.783 53.056 54.840 -0.002 0.000 0.804 544 L CB 1.494 43.553 42.059 0.000 0.000 1.146 544 L HN 0.380 nan 8.230 nan 0.000 0.451 545 P HA 0.225 nan 4.420 nan 0.000 0.274 545 P C -1.085 176.209 177.300 -0.011 0.000 1.246 545 P CA -0.189 62.905 63.100 -0.010 0.000 0.795 545 P CB 1.329 33.023 31.700 -0.010 0.000 1.006 546 V N -3.663 116.242 119.914 -0.014 0.000 3.188 546 V HA 0.833 4.952 4.120 -0.002 0.000 0.305 546 V C 0.216 176.298 176.094 -0.020 0.000 1.232 546 V CA -0.998 61.292 62.300 -0.016 0.000 1.043 546 V CB 1.159 32.973 31.823 -0.016 0.000 1.068 546 V HN 0.723 nan 8.190 nan 0.000 0.439 547 G N -0.322 108.464 108.800 -0.022 0.000 2.599 547 G HA2 0.543 4.502 3.960 -0.002 0.000 0.264 547 G HA3 0.543 4.502 3.960 -0.002 0.000 0.264 547 G C 1.042 175.924 174.900 -0.030 0.000 1.200 547 G CA 0.090 45.175 45.100 -0.025 0.000 0.896 547 G HN 2.572 nan 8.290 nan 0.000 0.536 548 G N -1.632 107.148 108.800 -0.033 0.000 2.160 548 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.251 548 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.251 548 G C 1.095 175.970 174.900 -0.041 0.000 1.008 548 G CA 0.662 45.739 45.100 -0.039 0.000 0.724 548 G HN 1.125 nan 8.290 nan 0.000 0.514 549 V N -0.024 119.868 119.914 -0.037 0.000 2.332 549 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 549 V C 2.920 178.986 176.094 -0.047 0.000 1.055 549 V CA 2.976 65.253 62.300 -0.038 0.000 1.038 549 V CB -1.059 30.744 31.823 -0.033 0.000 0.651 549 V HN 0.542 nan 8.190 nan 0.000 0.450 550 T N -0.590 113.931 114.554 -0.055 0.000 2.701 550 T HA -0.218 4.131 4.350 -0.002 0.000 0.263 550 T C 1.982 176.630 174.700 -0.087 0.000 1.040 550 T CA 1.697 63.752 62.100 -0.075 0.000 1.147 550 T CB -0.283 68.537 68.868 -0.081 0.000 0.865 550 T HN 0.469 nan 8.240 nan 0.000 0.426 551 Q N 1.508 121.263 119.800 -0.075 0.000 2.014 551 Q HA -0.119 4.220 4.340 -0.002 0.000 0.207 551 Q C 2.271 178.239 176.000 -0.054 0.000 0.993 551 Q CA 1.654 57.416 55.803 -0.068 0.000 0.850 551 Q CB -0.335 28.370 28.738 -0.056 0.000 0.916 551 Q HN 0.491 nan 8.270 nan 0.000 0.417 552 K N 0.177 120.548 120.400 -0.048 0.000 2.034 552 K HA -0.195 4.124 4.320 -0.002 0.000 0.214 552 K C 2.089 178.673 176.600 -0.027 0.000 1.051 552 K CA 1.767 58.031 56.287 -0.037 0.000 0.931 552 K CB -0.477 32.001 32.500 -0.036 0.000 0.715 552 K HN 0.204 nan 8.250 nan 0.000 0.446 553 I N 1.287 121.836 120.570 -0.034 0.000 2.361 553 I HA -0.234 3.935 4.170 -0.002 0.000 0.251 553 I C 2.200 178.314 176.117 -0.005 0.000 1.133 553 I CA 1.242 62.529 61.300 -0.022 0.000 1.413 553 I CB -0.273 37.709 38.000 -0.030 0.000 1.073 553 I HN 0.244 nan 8.210 nan 0.000 0.424 554 E N 1.002 121.177 120.200 -0.041 0.000 2.106 554 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 554 E C 2.364 178.999 176.600 0.058 0.000 0.984 554 E CA 1.198 57.591 56.400 -0.012 0.000 0.806 554 E CB -0.099 29.505 29.700 -0.161 0.000 0.750 554 E HN 0.506 nan 8.360 nan 0.000 0.458 555 A N 1.855 124.690 122.820 0.025 0.000 1.873 555 A HA -0.065 4.255 4.320 -0.002 0.000 0.215 555 A C 2.471 180.094 177.584 0.066 0.000 1.186 555 A CA 1.561 53.623 52.037 0.042 0.000 0.616 555 A CB -0.629 18.381 19.000 0.016 0.000 0.823 555 A HN 0.271 nan 8.150 nan 0.000 0.442 556 A N 0.088 122.935 122.820 0.046 0.000 1.917 556 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 556 A C 2.114 179.728 177.584 0.050 0.000 1.182 556 A CA 1.828 53.890 52.037 0.042 0.000 0.633 556 A CB -0.710 18.298 19.000 0.013 0.000 0.819 556 A HN 0.518 nan 8.150 nan 0.000 0.448 557 I N -1.333 119.277 120.570 0.067 0.000 2.142 557 I HA -0.285 3.884 4.170 -0.002 0.000 0.240 557 I C 2.719 178.880 176.117 0.074 0.000 1.078 557 I CA 1.830 63.176 61.300 0.077 0.000 1.343 557 I CB -0.343 37.744 38.000 0.145 0.000 1.046 557 I HN 0.322 nan 8.210 nan 0.000 0.405 558 Q N 0.440 120.298 119.800 0.096 0.000 2.291 558 Q HA -0.079 4.260 4.340 -0.002 0.000 0.206 558 Q C 1.840 177.900 176.000 0.099 0.000 0.976 558 Q CA 1.436 57.291 55.803 0.087 0.000 0.875 558 Q CB -0.099 28.695 28.738 0.092 0.000 0.927 558 Q HN 0.560 nan 8.270 nan 0.000 0.450 559 A N -1.199 121.696 122.820 0.125 0.000 2.275 559 A HA 0.402 4.721 4.320 -0.002 0.000 0.212 559 A C 1.336 178.988 177.584 0.113 0.000 1.201 559 A CA 0.528 52.686 52.037 0.202 0.000 0.843 559 A CB -0.428 18.758 19.000 0.310 0.000 0.873 559 A HN 0.417 nan 8.150 nan 0.000 0.492 560 G N -0.691 108.146 108.800 0.062 0.000 2.179 560 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.257 560 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.257 560 G C 0.094 174.985 174.900 -0.015 0.000 1.010 560 G CA 0.519 45.631 45.100 0.021 0.000 0.736 560 G HN 0.452 nan 8.290 nan 0.000 0.513 561 L N -1.344 119.868 121.223 -0.019 0.000 2.466 561 L HA 0.481 4.820 4.340 -0.002 0.000 0.257 561 L C 1.736 178.584 176.870 -0.036 0.000 1.189 561 L CA -0.171 54.639 54.840 -0.050 0.000 0.813 561 L CB 0.653 42.677 42.059 -0.058 0.000 1.118 561 L HN 0.082 nan 8.230 nan 0.000 0.471 562 K N 0.096 120.467 120.400 -0.049 0.000 2.308 562 K HA 0.182 4.501 4.320 -0.002 0.000 0.197 562 K C -0.268 176.310 176.600 -0.037 0.000 1.049 562 K CA 0.625 56.890 56.287 -0.037 0.000 0.991 562 K CB 0.392 32.870 32.500 -0.037 0.000 0.836 562 K HN 0.338 nan 8.250 nan 0.000 0.500 563 K N 0.418 120.789 120.400 -0.047 0.000 2.501 563 K HA 0.364 4.683 4.320 -0.002 0.000 0.252 563 K C -1.928 174.640 176.600 -0.055 0.000 0.934 563 K CA -0.554 55.701 56.287 -0.054 0.000 0.797 563 K CB 3.265 35.730 32.500 -0.058 0.000 1.270 563 K HN -0.218 nan 8.250 nan 0.000 0.431 564 V N 5.192 125.073 119.914 -0.057 0.000 2.409 564 V HA 0.402 4.522 4.120 -0.002 0.000 0.290 564 V C -0.919 175.134 176.094 -0.068 0.000 1.017 564 V CA -0.840 61.430 62.300 -0.051 0.000 0.841 564 V CB 0.967 32.770 31.823 -0.034 0.000 1.003 564 V HN 0.645 nan 8.190 nan 0.000 0.426 565 I N 8.239 128.768 120.570 -0.068 0.000 2.505 565 I HA 0.243 4.412 4.170 -0.002 0.000 0.287 565 I C 0.427 176.515 176.117 -0.048 0.000 1.104 565 I CA 0.633 61.891 61.300 -0.071 0.000 1.387 565 I CB 0.370 38.345 38.000 -0.041 0.000 1.404 565 I HN 0.616 nan 8.210 nan 0.000 0.528 566 I N 5.855 126.396 120.570 -0.049 0.000 2.957 566 I HA 0.609 4.778 4.170 -0.002 0.000 0.310 566 I C -2.715 173.385 176.117 -0.029 0.000 1.063 566 I CA -2.893 58.387 61.300 -0.035 0.000 1.033 566 I CB 1.966 39.945 38.000 -0.034 0.000 1.230 566 I HN 0.160 nan 8.210 nan 0.000 0.447 567 P HA -0.011 nan 4.420 nan 0.000 0.261 567 P C 0.428 177.718 177.300 -0.017 0.000 1.183 567 P CA 0.138 63.228 63.100 -0.017 0.000 0.761 567 P CB 0.533 32.224 31.700 -0.014 0.000 0.785 568 K N 3.834 124.225 120.400 -0.014 0.000 2.090 568 K HA -0.308 4.011 4.320 -0.002 0.000 0.218 568 K C 0.773 177.366 176.600 -0.011 0.000 1.055 568 K CA 2.141 58.421 56.287 -0.012 0.000 0.941 568 K CB -0.295 32.201 32.500 -0.006 0.000 0.722 568 K HN 0.440 nan 8.250 nan 0.000 0.458 569 D N -0.153 120.242 120.400 -0.009 0.000 2.371 569 D HA -0.066 4.573 4.640 -0.002 0.000 0.221 569 D C 0.760 177.053 176.300 -0.011 0.000 0.986 569 D CA 0.743 54.738 54.000 -0.009 0.000 0.899 569 D CB -0.232 40.564 40.800 -0.007 0.000 0.902 569 D HN 0.409 nan 8.370 nan 0.000 0.530 570 N N 0.437 119.129 118.700 -0.014 0.000 2.336 570 N HA 0.061 4.800 4.740 -0.002 0.000 0.189 570 N C 1.725 177.224 175.510 -0.018 0.000 1.113 570 N CA -0.273 52.767 53.050 -0.017 0.000 0.858 570 N CB 0.552 39.028 38.487 -0.019 0.000 0.970 570 N HN 0.072 nan 8.380 nan 0.000 0.471 571 I N 1.885 122.445 120.570 -0.017 0.000 2.208 571 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 571 I C 0.880 176.987 176.117 -0.016 0.000 1.097 571 I CA 1.777 63.067 61.300 -0.017 0.000 1.363 571 I CB -0.214 37.777 38.000 -0.014 0.000 1.051 571 I HN 0.256 nan 8.210 nan 0.000 0.413 572 D N -1.132 119.260 120.400 -0.014 0.000 2.319 572 D HA -0.076 4.563 4.640 -0.002 0.000 0.230 572 D C 0.856 177.147 176.300 -0.016 0.000 1.094 572 D CA 0.235 54.227 54.000 -0.014 0.000 0.856 572 D CB -0.304 40.490 40.800 -0.011 0.000 0.915 572 D HN 0.332 nan 8.370 nan 0.000 0.517 573 D N -0.127 120.261 120.400 -0.019 0.000 2.433 573 D HA 0.063 4.702 4.640 -0.002 0.000 0.211 573 D C 0.064 176.347 176.300 -0.027 0.000 1.114 573 D CA -0.118 53.869 54.000 -0.022 0.000 0.837 573 D CB 1.224 42.011 40.800 -0.022 0.000 0.984 573 D HN 0.085 nan 8.370 nan 0.000 0.505 574 V N 2.365 122.264 119.914 -0.026 0.000 2.439 574 V HA 0.092 4.211 4.120 -0.002 0.000 0.271 574 V C 1.333 177.410 176.094 -0.029 0.000 1.040 574 V CA 0.111 62.393 62.300 -0.030 0.000 1.002 574 V CB 0.910 32.717 31.823 -0.026 0.000 1.000 574 V HN -0.037 nan 8.190 nan 0.000 0.477 575 L N 4.243 125.443 121.223 -0.039 0.000 2.597 575 L HA 0.496 4.835 4.340 -0.002 0.000 0.188 575 L C 0.068 176.919 176.870 -0.032 0.000 1.333 575 L CA -0.305 54.514 54.840 -0.035 0.000 1.543 575 L CB 0.002 42.036 42.059 -0.041 0.000 1.504 575 L HN 0.427 nan 8.230 nan 0.000 0.813 576 L N 1.382 122.573 121.223 -0.054 0.000 2.262 576 L HA -0.135 4.204 4.340 -0.002 0.000 0.667 576 L C -0.835 176.050 176.870 0.024 0.000 1.023 576 L CA -0.562 54.259 54.840 -0.030 0.000 1.375 576 L CB -1.239 40.824 42.059 0.005 0.000 2.104 576 L HN 0.550 nan 8.230 nan 0.000 0.981 577 D N 1.465 121.890 120.400 0.041 0.000 2.208 577 D HA 0.194 4.833 4.640 -0.002 0.000 0.234 577 D C 1.378 177.733 176.300 0.092 0.000 1.377 577 D CA 0.450 54.494 54.000 0.074 0.000 0.913 577 D CB 0.549 41.410 40.800 0.101 0.000 1.260 577 D HN 0.410 nan 8.370 nan 0.000 0.517 578 A N -0.566 122.292 122.820 0.063 0.000 1.908 578 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 578 A C 1.922 179.527 177.584 0.035 0.000 1.181 578 A CA 1.670 53.732 52.037 0.041 0.000 0.627 578 A CB -0.851 18.162 19.000 0.021 0.000 0.818 578 A HN 0.525 nan 8.150 nan 0.000 0.445 579 E N -1.261 118.961 120.200 0.036 0.000 2.485 579 E HA 0.045 4.394 4.350 -0.002 0.000 0.194 579 E C 0.465 176.906 176.600 -0.265 0.000 1.098 579 E CA 0.552 56.897 56.400 -0.092 0.000 0.878 579 E CB -0.326 29.310 29.700 -0.106 0.000 0.939 579 E HN 0.833 nan 8.360 nan 0.000 0.503 580 H N -2.305 116.763 119.070 -0.003 0.000 3.838 580 H HA 0.284 4.839 4.556 -0.002 0.000 0.255 580 H C -0.116 175.208 175.328 -0.007 0.000 1.074 580 H CA -0.337 55.709 56.048 -0.004 0.000 1.143 580 H CB 0.757 30.516 29.762 -0.005 0.000 1.479 580 H HN -0.038 nan 8.280 nan 0.000 0.644 581 E N 0.222 120.487 120.200 0.108 0.000 2.331 581 E HA 0.356 4.705 4.350 -0.002 0.000 0.272 581 E C 0.599 177.217 176.600 0.029 0.000 1.036 581 E CA 0.502 56.935 56.400 0.055 0.000 0.864 581 E CB 1.094 30.816 29.700 0.036 0.000 1.035 581 E HN 0.540 nan 8.360 nan 0.000 0.408 582 G N 2.870 111.681 108.800 0.019 0.000 2.176 582 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.253 582 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.253 582 G C 0.895 175.798 174.900 0.005 0.000 0.979 582 G CA 0.617 45.721 45.100 0.008 0.000 0.641 582 G HN 0.530 nan 8.290 nan 0.000 0.530 583 K N -0.678 119.730 120.400 0.012 0.000 2.352 583 K HA 0.598 4.917 4.320 -0.002 0.000 0.194 583 K C 0.801 177.406 176.600 0.008 0.000 1.038 583 K CA 0.442 56.733 56.287 0.007 0.000 1.023 583 K CB 0.665 33.163 32.500 -0.003 0.000 0.840 583 K HN 0.537 nan 8.250 nan 0.000 0.519 584 I N 0.244 120.820 120.570 0.009 0.000 2.894 584 I HA 0.182 4.351 4.170 -0.002 0.000 0.302 584 I C -1.477 174.633 176.117 -0.012 0.000 1.188 584 I CA -0.981 60.319 61.300 -0.001 0.000 1.014 584 I CB 2.249 40.252 38.000 0.004 0.000 1.242 584 I HN -0.123 nan 8.210 nan 0.000 0.430 585 E N 4.592 124.778 120.200 -0.024 0.000 2.180 585 E HA 0.311 4.660 4.350 -0.002 0.000 0.283 585 E C -1.032 175.539 176.600 -0.048 0.000 1.061 585 E CA -0.204 56.176 56.400 -0.033 0.000 0.861 585 E CB 1.352 31.029 29.700 -0.038 0.000 1.056 585 E HN 0.250 nan 8.360 nan 0.000 0.407 586 V N 5.355 125.242 119.914 -0.046 0.000 2.407 586 V HA 0.285 4.404 4.120 -0.002 0.000 0.278 586 V C 0.041 176.088 176.094 -0.080 0.000 1.037 586 V CA -0.490 61.778 62.300 -0.054 0.000 0.900 586 V CB 0.720 32.521 31.823 -0.037 0.000 0.983 586 V HN 0.590 nan 8.190 nan 0.000 0.459 587 I N 8.203 128.706 120.570 -0.112 0.000 2.405 587 I HA 0.349 4.519 4.170 -0.002 0.000 0.280 587 I C -2.262 173.782 176.117 -0.123 0.000 1.027 587 I CA -1.787 59.410 61.300 -0.171 0.000 1.161 587 I CB 2.072 39.874 38.000 -0.331 0.000 1.300 587 I HN 0.458 nan 8.210 nan 0.000 0.463 588 P HA 0.246 nan 4.420 nan 0.000 0.281 588 P C -0.869 176.414 177.300 -0.029 0.000 1.252 588 P CA -0.178 62.894 63.100 -0.046 0.000 0.778 588 P CB 1.593 33.274 31.700 -0.031 0.000 0.895 589 V N 0.195 120.099 119.914 -0.016 0.000 2.925 589 V HA 0.656 4.775 4.120 -0.002 0.000 0.311 589 V C 0.753 176.845 176.094 -0.002 0.000 1.104 589 V CA -0.493 61.809 62.300 0.003 0.000 0.954 589 V CB 1.581 33.410 31.823 0.010 0.000 1.022 589 V HN 0.574 nan 8.190 nan 0.000 0.427 590 S N 1.723 117.424 115.700 0.000 0.000 2.604 590 S HA 0.473 4.942 4.470 -0.002 0.000 0.235 590 S C 0.527 175.120 174.600 -0.012 0.000 1.043 590 S CA -0.501 57.697 58.200 -0.004 0.000 0.997 590 S CB 0.186 63.386 63.200 -0.000 0.000 0.956 590 S HN 0.836 nan 8.310 nan 0.000 0.535 591 R N -0.388 120.099 120.500 -0.022 0.000 2.771 591 R HA 0.525 4.864 4.340 -0.002 0.000 0.274 591 R C 0.073 176.322 176.300 -0.085 0.000 0.987 591 R CA -0.772 55.299 56.100 -0.048 0.000 0.908 591 R CB 1.019 31.287 30.300 -0.052 0.000 1.213 591 R HN 0.040 nan 8.270 nan 0.000 0.468 592 I N 2.382 122.874 120.570 -0.130 0.000 2.335 592 I HA -0.291 3.878 4.170 -0.002 0.000 0.251 592 I C 1.734 177.677 176.117 -0.289 0.000 1.129 592 I CA 1.743 62.927 61.300 -0.193 0.000 1.402 592 I CB -0.239 37.633 38.000 -0.214 0.000 1.069 592 I HN 0.675 nan 8.210 nan 0.000 0.424 593 N N 0.130 118.623 118.700 -0.345 0.000 2.244 593 N HA -0.210 4.529 4.740 -0.002 0.000 0.183 593 N C 1.682 177.087 175.510 -0.175 0.000 1.016 593 N CA 1.475 54.327 53.050 -0.329 0.000 0.866 593 N CB -0.811 37.502 38.487 -0.291 0.000 0.980 593 N HN 0.460 nan 8.380 nan 0.000 0.430 594 E N 0.499 120.633 120.200 -0.111 0.000 2.033 594 E HA -0.129 4.220 4.350 -0.002 0.000 0.199 594 E C 1.930 178.558 176.600 0.047 0.000 1.011 594 E CA 1.642 58.021 56.400 -0.034 0.000 0.815 594 E CB -0.119 29.595 29.700 0.025 0.000 0.755 594 E HN 0.097 nan 8.360 nan 0.000 0.451 595 V N 1.183 121.115 119.914 0.030 0.000 2.282 595 V HA -0.310 3.809 4.120 -0.002 0.000 0.249 595 V C 2.310 178.420 176.094 0.026 0.000 1.057 595 V CA 1.751 64.081 62.300 0.050 0.000 1.032 595 V CB -0.445 31.370 31.823 -0.012 0.000 0.645 595 V HN 0.298 nan 8.190 nan 0.000 0.447 596 L N -0.664 120.527 121.223 -0.054 0.000 2.027 596 L HA -0.183 4.156 4.340 -0.002 0.000 0.206 596 L C 2.598 179.436 176.870 -0.053 0.000 1.074 596 L CA 1.732 56.540 54.840 -0.053 0.000 0.745 596 L CB -0.597 41.397 42.059 -0.107 0.000 0.898 596 L HN 0.330 nan 8.230 nan 0.000 0.433 597 E N -0.052 120.075 120.200 -0.120 0.000 2.187 597 E HA -0.269 4.080 4.350 -0.002 0.000 0.199 597 E C 1.809 178.238 176.600 -0.286 0.000 1.004 597 E CA 1.663 57.934 56.400 -0.215 0.000 0.813 597 E CB -0.043 29.474 29.700 -0.305 0.000 0.736 597 E HN 0.548 nan 8.360 nan 0.000 0.468 598 H N -2.403 116.668 119.070 0.001 0.000 2.563 598 H HA 0.116 4.671 4.556 -0.001 0.000 0.264 598 H C 1.453 176.796 175.328 0.025 0.000 0.957 598 H CA 0.880 56.934 56.048 0.010 0.000 1.173 598 H CB 0.806 30.565 29.762 -0.006 0.000 1.420 598 H HN 0.201 nan 8.280 nan 0.000 0.551 599 V N -2.931 117.045 119.914 0.103 0.000 3.497 599 V HA 0.253 4.372 4.120 -0.002 0.000 0.272 599 V C 0.384 176.553 176.094 0.124 0.000 1.474 599 V CA -0.272 62.082 62.300 0.090 0.000 1.025 599 V CB 0.084 31.933 31.823 0.044 0.000 0.820 599 V HN 0.025 nan 8.190 nan 0.000 0.437 600 L N 1.977 123.264 121.223 0.107 0.000 2.439 600 L HA 0.376 4.715 4.340 -0.002 0.000 0.269 600 L C 0.576 177.547 176.870 0.168 0.000 1.179 600 L CA 0.271 55.182 54.840 0.120 0.000 0.828 600 L CB 0.779 42.877 42.059 0.065 0.000 1.106 600 L HN 0.361 nan 8.230 nan 0.000 0.467 601 E N 1.625 121.909 120.200 0.140 0.000 2.360 601 E HA 0.019 4.368 4.350 -0.002 0.000 0.269 601 E C -0.737 175.816 176.600 -0.078 0.000 1.022 601 E CA -0.694 55.664 56.400 -0.070 0.000 0.887 601 E CB 0.783 30.311 29.700 -0.287 0.000 0.990 601 E HN 0.396 nan 8.360 nan 0.000 0.426 602 D N 1.767 122.105 120.400 -0.103 0.000 2.368 602 D HA 0.372 5.011 4.640 -0.002 0.000 0.240 602 D C 0.326 176.581 176.300 -0.075 0.000 1.169 602 D CA 0.763 54.723 54.000 -0.067 0.000 0.906 602 D CB 1.391 42.157 40.800 -0.057 0.000 1.187 602 D HN 0.671 nan 8.370 nan 0.000 0.435 603 G N 0.427 109.199 108.800 -0.048 0.000 2.369 603 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.295 603 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.295 603 G C 0.423 175.308 174.900 -0.026 0.000 1.298 603 G CA -0.350 44.725 45.100 -0.041 0.000 0.940 603 G HN 0.339 nan 8.290 nan 0.000 0.536 604 K N 0.225 120.611 120.400 -0.023 0.000 2.209 604 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 604 K C 2.050 178.642 176.600 -0.012 0.000 1.048 604 K CA 1.879 58.156 56.287 -0.017 0.000 0.940 604 K CB -0.264 32.226 32.500 -0.016 0.000 0.729 604 K HN 0.519 nan 8.250 nan 0.000 0.451 605 K N 0.041 120.435 120.400 -0.010 0.000 2.202 605 K HA -0.008 4.311 4.320 -0.002 0.000 0.201 605 K C 2.188 178.792 176.600 0.007 0.000 1.051 605 K CA 0.359 56.645 56.287 -0.002 0.000 0.977 605 K CB 0.012 32.513 32.500 0.001 0.000 0.792 605 K HN -0.000 nan 8.250 nan 0.000 0.469 606 K N 1.451 121.855 120.400 0.006 0.000 2.057 606 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 606 K C 1.584 178.193 176.600 0.016 0.000 1.050 606 K CA 1.341 57.640 56.287 0.019 0.000 0.935 606 K CB 0.038 32.545 32.500 0.011 0.000 0.715 606 K HN 0.019 nan 8.250 nan 0.000 0.439 607 N N 1.220 119.921 118.700 0.001 0.000 2.013 607 N HA -0.217 4.522 4.740 -0.002 0.000 0.195 607 N C 1.795 177.301 175.510 -0.005 0.000 1.051 607 N CA 1.141 54.189 53.050 -0.003 0.000 0.851 607 N CB -0.536 37.945 38.487 -0.010 0.000 1.044 607 N HN 0.220 nan 8.380 nan 0.000 0.422 608 R N 0.595 121.088 120.500 -0.011 0.000 2.134 608 R HA -0.191 4.148 4.340 -0.002 0.000 0.248 608 R C 2.091 178.370 176.300 -0.034 0.000 1.143 608 R CA 1.607 57.694 56.100 -0.021 0.000 0.957 608 R CB -0.611 29.675 30.300 -0.022 0.000 0.867 608 R HN 0.282 nan 8.270 nan 0.000 0.441 609 L N 0.221 121.435 121.223 -0.016 0.000 2.095 609 L HA -0.078 4.261 4.340 -0.002 0.000 0.204 609 L C 2.230 179.096 176.870 -0.007 0.000 1.080 609 L CA 1.400 56.222 54.840 -0.031 0.000 0.759 609 L CB -0.332 41.754 42.059 0.044 0.000 0.914 609 L HN 0.125 nan 8.230 nan 0.000 0.439 610 M N -0.013 119.636 119.600 0.081 0.000 2.149 610 M HA -0.164 4.315 4.480 -0.002 0.000 0.261 610 M C 2.474 178.817 176.300 0.072 0.000 1.064 610 M CA 1.932 57.314 55.300 0.136 0.000 1.102 610 M CB -1.756 30.884 32.600 0.067 0.000 1.369 610 M HN 0.576 nan 8.290 nan 0.000 0.408 611 S N -0.053 115.648 115.700 0.002 0.000 2.355 611 S HA -0.104 4.365 4.470 -0.002 0.000 0.222 611 S C 1.825 176.389 174.600 -0.060 0.000 1.031 611 S CA 0.707 58.897 58.200 -0.017 0.000 0.993 611 S CB -0.456 62.733 63.200 -0.018 0.000 0.859 611 S HN 0.312 nan 8.310 nan 0.000 0.453 612 K N 1.229 121.544 120.400 -0.141 0.000 2.192 612 K HA -0.175 4.144 4.320 -0.002 0.000 0.214 612 K C 0.079 176.476 176.600 -0.339 0.000 1.046 612 K CA 1.402 57.522 56.287 -0.278 0.000 0.937 612 K CB -0.737 31.486 32.500 -0.462 0.000 0.734 612 K HN 0.549 nan 8.250 nan 0.000 0.473 613 F N 1.160 121.044 119.950 -0.109 0.000 2.329 613 F HA 0.223 4.750 4.527 -0.000 0.000 0.362 613 F C 1.072 176.739 175.800 -0.222 0.000 1.113 613 F CA -0.283 57.498 58.000 -0.365 0.000 1.212 613 F CB 0.628 39.343 39.000 -0.474 0.000 1.509 613 F HN 0.060 nan 8.300 nan 0.000 0.546 614 K N 1.499 121.940 120.400 0.068 0.000 8.070 614 K HA -0.076 4.243 4.320 -0.002 0.000 0.190 614 K C -0.990 175.681 176.600 0.118 0.000 1.601 614 K CA 0.220 56.560 56.287 0.090 0.000 0.928 614 K CB -0.274 32.254 32.500 0.046 0.000 0.364 614 K HN 0.413 nan 8.250 nan 0.000 0.418 615 E N 0.000 120.235 120.200 0.058 0.000 2.725 615 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 615 E CA 0.000 56.423 56.400 0.038 0.000 0.976 615 E CB 0.000 29.735 29.700 0.059 0.000 0.812 615 E HN 0.000 nan 8.360 nan 0.000 0.440