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 3luk_1_B DATA FIRST_RESID 440 DATA SEQUENCE KQFHTGIEIK VWAIACFAPQ RQCTEVHLKS FTEQLRKISR DAGXPIQGQP DATA SEQUENCE CFCKYAQGAD SVEPXFRHLK NTYAGLQLVV VILPGKTPVY AEVKRVGDTV DATA SEQUENCE LGXATQCVQX KNVQRTTPQT LSNLCLKINV KLG 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 440 K HA 0.000 nan 4.320 nan 0.000 0.191 440 K C 0.000 176.598 176.600 -0.004 0.000 0.988 440 K CA 0.000 56.297 56.287 0.016 0.000 0.838 440 K CB 0.000 32.519 32.500 0.031 0.000 1.064 441 Q N 1.433 121.201 119.800 -0.054 0.000 2.364 441 Q HA 0.160 4.545 4.340 0.075 0.000 0.267 441 Q C -1.238 174.610 176.000 -0.253 0.000 0.999 441 Q CA -0.071 55.647 55.803 -0.142 0.000 0.886 441 Q CB 0.477 29.091 28.738 -0.207 0.000 1.243 441 Q HN 0.474 nan 8.270 nan 0.000 0.415 442 F N 3.669 123.429 119.950 -0.317 0.000 2.399 442 F HA 0.272 4.770 4.527 -0.048 0.000 0.334 442 F C -0.484 175.085 175.800 -0.385 0.000 1.097 442 F CA -0.523 57.307 58.000 -0.283 0.000 1.076 442 F CB 0.871 39.797 39.000 -0.124 0.000 1.162 442 F HN 0.554 nan 8.300 nan 0.000 0.495 443 H N 3.719 122.430 119.070 -0.598 0.000 2.581 443 H HA 0.261 4.848 4.556 0.050 0.000 0.308 443 H C -0.094 175.036 175.328 -0.329 0.000 1.040 443 H CA -0.389 55.455 56.048 -0.342 0.000 1.231 443 H CB 1.095 30.683 29.762 -0.289 0.000 1.396 443 H HN 0.655 nan 8.280 nan 0.000 0.467 444 T N -1.287 113.287 114.554 0.032 0.000 2.952 444 T HA 0.492 4.888 4.350 0.075 0.000 0.286 444 T C 1.109 175.832 174.700 0.039 0.000 1.024 444 T CA -0.367 61.778 62.100 0.074 0.000 1.029 444 T CB 1.782 70.743 68.868 0.155 0.000 1.094 444 T HN 0.701 nan 8.240 nan 0.000 0.515 445 G N 0.998 109.816 108.800 0.030 0.000 2.160 445 G HA2 -0.172 3.833 3.960 0.075 0.000 0.244 445 G HA3 -0.172 3.833 3.960 0.075 0.000 0.244 445 G C -0.008 174.887 174.900 -0.009 0.000 1.022 445 G CA 0.230 45.337 45.100 0.013 0.000 0.741 445 G HN 1.367 nan 8.290 nan 0.000 0.508 446 I N -3.495 117.059 120.570 -0.026 0.000 2.707 446 I HA 0.928 5.143 4.170 0.075 0.000 0.309 446 I C -0.249 175.841 176.117 -0.045 0.000 1.001 446 I CA -1.308 59.963 61.300 -0.048 0.000 1.129 446 I CB 1.861 39.812 38.000 -0.083 0.000 1.308 446 I HN 0.023 nan 8.210 nan 0.000 0.466 447 E N 4.586 124.760 120.200 -0.044 0.000 2.241 447 E HA 0.475 4.870 4.350 0.075 0.000 0.263 447 E C -1.451 175.126 176.600 -0.038 0.000 0.882 447 E CA -0.588 55.791 56.400 -0.036 0.000 0.769 447 E CB 2.816 32.507 29.700 -0.016 0.000 1.185 447 E HN 0.517 nan 8.360 nan 0.000 0.415 448 I N 3.575 124.110 120.570 -0.058 0.000 2.347 448 I HA 0.147 4.362 4.170 0.075 0.000 0.283 448 I C 0.971 177.105 176.117 0.027 0.000 1.058 448 I CA 0.103 61.372 61.300 -0.051 0.000 1.202 448 I CB 0.555 38.466 38.000 -0.148 0.000 1.386 448 I HN 0.373 nan 8.210 nan 0.000 0.475 449 K N 3.021 123.470 120.400 0.083 0.000 2.242 449 K HA 0.258 4.623 4.320 0.075 0.000 0.200 449 K C 0.026 176.750 176.600 0.207 0.000 1.050 449 K CA 0.628 56.995 56.287 0.132 0.000 0.981 449 K CB 0.663 33.207 32.500 0.073 0.000 0.795 449 K HN 0.269 nan 8.250 nan 0.000 0.477 450 V N 3.531 123.554 119.914 0.180 0.000 2.304 450 V HA 0.285 4.451 4.120 0.075 0.000 0.278 450 V C -0.852 175.356 176.094 0.190 0.000 1.018 450 V CA -0.802 61.577 62.300 0.132 0.000 0.814 450 V CB 0.639 32.499 31.823 0.062 0.000 1.021 450 V HN 0.260 nan 8.190 nan 0.000 0.440 451 W N 3.760 125.006 121.300 -0.089 0.000 3.083 451 W HA 0.936 5.680 4.660 0.141 0.000 0.333 451 W C -1.101 175.350 176.519 -0.113 0.000 1.217 451 W CA -1.421 55.866 57.345 -0.096 0.000 1.170 451 W CB 1.826 31.253 29.460 -0.054 0.000 1.437 451 W HN 0.595 nan 8.180 nan 0.000 0.557 452 A N 2.191 124.965 122.820 -0.075 0.000 2.498 452 A HA 0.838 5.203 4.320 0.075 0.000 0.298 452 A C -1.633 175.957 177.584 0.011 0.000 1.075 452 A CA -0.984 50.933 52.037 -0.201 0.000 0.714 452 A CB 1.739 20.581 19.000 -0.264 0.000 1.299 452 A HN 0.584 nan 8.150 nan 0.000 0.407 453 I N 1.368 121.946 120.570 0.014 0.000 2.378 453 I HA 0.555 4.770 4.170 0.075 0.000 0.291 453 I C 0.369 176.567 176.117 0.134 0.000 0.992 453 I CA -0.380 60.979 61.300 0.099 0.000 1.154 453 I CB 1.933 39.955 38.000 0.035 0.000 1.315 453 I HN 0.713 nan 8.210 nan 0.000 0.448 454 A N 5.711 128.622 122.820 0.152 0.000 2.291 454 A HA 0.477 4.843 4.320 0.075 0.000 0.311 454 A C -0.821 176.778 177.584 0.025 0.000 1.224 454 A CA -0.398 51.712 52.037 0.122 0.000 0.821 454 A CB 1.069 20.262 19.000 0.323 0.000 1.172 454 A HN 0.817 nan 8.150 nan 0.000 0.494 455 C N 3.486 122.664 119.300 -0.203 0.000 2.255 455 C HA 0.655 5.160 4.460 0.075 0.000 0.326 455 C C 0.343 175.254 174.990 -0.132 0.000 1.258 455 C CA -0.464 58.480 59.018 -0.123 0.000 1.676 455 C CB -1.410 26.161 27.740 -0.282 0.000 2.314 455 C HN 0.818 nan 8.230 nan 0.000 0.509 456 F N 3.600 123.612 119.950 0.103 0.000 2.727 456 F HA 0.343 4.913 4.527 0.072 0.000 0.302 456 F C 1.447 177.309 175.800 0.104 0.000 1.097 456 F CA 0.227 58.292 58.000 0.109 0.000 1.330 456 F CB -0.058 38.994 39.000 0.087 0.000 1.084 456 F HN 0.707 nan 8.300 nan 0.000 0.578 457 A N 0.558 123.517 122.820 0.232 0.000 2.306 457 A HA 0.616 4.982 4.320 0.075 0.000 0.314 457 A C -2.399 175.285 177.584 0.166 0.000 1.164 457 A CA -1.740 50.395 52.037 0.163 0.000 0.822 457 A CB 0.100 19.171 19.000 0.117 0.000 1.130 457 A HN -0.115 nan 8.150 nan 0.000 0.496 458 P HA 0.034 nan 4.420 nan 0.000 0.267 458 P C 0.591 177.839 177.300 -0.086 0.000 1.200 458 P CA -0.035 63.059 63.100 -0.009 0.000 0.772 458 P CB 0.512 32.198 31.700 -0.022 0.000 0.855 459 Q N 3.014 122.569 119.800 -0.409 0.000 2.181 459 Q HA -0.267 4.118 4.340 0.075 0.000 0.205 459 Q C 2.059 177.959 176.000 -0.166 0.000 0.980 459 Q CA 1.474 56.940 55.803 -0.562 0.000 0.862 459 Q CB -0.150 28.009 28.738 -0.964 0.000 0.905 459 Q HN 0.284 nan 8.270 nan 0.000 0.429 460 R N -0.278 120.149 120.500 -0.122 0.000 2.127 460 R HA -0.192 4.193 4.340 0.075 0.000 0.238 460 R C 1.799 178.106 176.300 0.012 0.000 1.134 460 R CA 2.049 58.122 56.100 -0.044 0.000 0.975 460 R CB 0.083 30.358 30.300 -0.042 0.000 0.865 460 R HN 0.430 nan 8.270 nan 0.000 0.447 461 Q N -1.707 118.100 119.800 0.012 0.000 2.349 461 Q HA 0.076 4.461 4.340 0.075 0.000 0.209 461 Q C 0.130 176.137 176.000 0.011 0.000 0.920 461 Q CA 0.366 56.178 55.803 0.014 0.000 0.901 461 Q CB 0.963 29.699 28.738 -0.003 0.000 1.021 461 Q HN 0.198 nan 8.270 nan 0.000 0.519 462 C N 2.893 122.242 119.300 0.083 0.000 2.492 462 C HA 0.427 4.933 4.460 0.075 0.000 0.284 462 C C 0.679 175.860 174.990 0.318 0.000 1.082 462 C CA -0.634 58.470 59.018 0.144 0.000 1.555 462 C CB -0.898 26.913 27.740 0.118 0.000 1.798 462 C HN 0.441 nan 8.230 nan 0.000 0.413 463 T N 0.323 115.149 114.554 0.453 0.000 2.824 463 T HA 0.248 4.643 4.350 0.075 0.000 0.277 463 T C 1.178 176.012 174.700 0.222 0.000 0.975 463 T CA -0.106 62.151 62.100 0.262 0.000 0.966 463 T CB 0.851 69.786 68.868 0.112 0.000 1.054 463 T HN 0.713 nan 8.240 nan 0.000 0.533 464 E N -0.607 119.677 120.200 0.141 0.000 2.085 464 E HA -0.150 4.246 4.350 0.075 0.000 0.194 464 E C 1.986 178.622 176.600 0.059 0.000 0.994 464 E CA 1.186 57.648 56.400 0.103 0.000 0.801 464 E CB -0.193 29.546 29.700 0.064 0.000 0.743 464 E HN 0.497 nan 8.360 nan 0.000 0.453 465 V N 0.319 120.222 119.914 -0.018 0.000 2.515 465 V HA -0.240 3.925 4.120 0.075 0.000 0.250 465 V C 1.594 177.674 176.094 -0.023 0.000 1.058 465 V CA 2.291 64.556 62.300 -0.058 0.000 1.064 465 V CB -0.403 31.339 31.823 -0.134 0.000 0.675 465 V HN 0.383 nan 8.190 nan 0.000 0.461 466 H N -0.416 118.704 119.070 0.083 0.000 2.321 466 H HA -0.093 4.508 4.556 0.074 0.000 0.300 466 H C 2.215 177.625 175.328 0.137 0.000 1.087 466 H CA 2.124 58.228 56.048 0.094 0.000 1.319 466 H CB -0.120 29.682 29.762 0.067 0.000 1.379 466 H HN 0.356 nan 8.280 nan 0.000 0.501 467 L N 0.429 121.802 121.223 0.249 0.000 2.093 467 L HA -0.166 4.219 4.340 0.075 0.000 0.208 467 L C 2.188 179.219 176.870 0.267 0.000 1.085 467 L CA 1.307 56.288 54.840 0.235 0.000 0.755 467 L CB -0.209 41.931 42.059 0.133 0.000 0.904 467 L HN 0.233 nan 8.230 nan 0.000 0.435 468 K N -0.283 120.220 120.400 0.173 0.000 2.103 468 K HA -0.090 4.275 4.320 0.075 0.000 0.204 468 K C 2.376 179.060 176.600 0.139 0.000 1.052 468 K CA 1.513 57.881 56.287 0.134 0.000 0.945 468 K CB -0.055 32.490 32.500 0.076 0.000 0.722 468 K HN 0.355 nan 8.250 nan 0.000 0.443 469 S N 1.068 116.857 115.700 0.149 0.000 2.368 469 S HA -0.162 4.353 4.470 0.075 0.000 0.224 469 S C 1.919 176.620 174.600 0.168 0.000 1.029 469 S CA 0.709 58.988 58.200 0.132 0.000 0.988 469 S CB -0.692 62.583 63.200 0.125 0.000 0.838 469 S HN 0.336 nan 8.310 nan 0.000 0.462 470 F N 3.298 123.306 119.950 0.096 0.000 2.091 470 F HA -0.143 4.435 4.527 0.084 0.000 0.299 470 F C 2.340 178.198 175.800 0.098 0.000 1.103 470 F CA 2.046 60.102 58.000 0.094 0.000 1.228 470 F CB -1.177 37.888 39.000 0.108 0.000 0.984 470 F HN 0.167 nan 8.300 nan 0.000 0.477 471 T N -0.262 114.327 114.554 0.058 0.000 2.746 471 T HA -0.221 4.175 4.350 0.075 0.000 0.267 471 T C 1.663 176.329 174.700 -0.057 0.000 1.039 471 T CA 1.631 63.729 62.100 -0.003 0.000 1.142 471 T CB -0.357 68.669 68.868 0.263 0.000 0.866 471 T HN 0.345 nan 8.240 nan 0.000 0.444 472 E N 0.992 121.191 120.200 -0.002 0.000 2.106 472 E HA -0.123 4.272 4.350 0.075 0.000 0.192 472 E C 2.326 178.891 176.600 -0.058 0.000 0.984 472 E CA 1.119 57.513 56.400 -0.010 0.000 0.806 472 E CB -0.208 29.505 29.700 0.021 0.000 0.750 472 E HN 0.269 nan 8.360 nan 0.000 0.458 473 Q N -0.220 119.530 119.800 -0.082 0.000 2.119 473 Q HA -0.095 4.290 4.340 0.075 0.000 0.201 473 Q C 2.213 178.111 176.000 -0.169 0.000 0.972 473 Q CA 0.963 56.709 55.803 -0.095 0.000 0.847 473 Q CB -0.418 28.286 28.738 -0.057 0.000 0.903 473 Q HN 0.340 nan 8.270 nan 0.000 0.433 474 L N 0.915 121.948 121.223 -0.316 0.000 2.156 474 L HA -0.075 4.311 4.340 0.075 0.000 0.208 474 L C 2.417 179.136 176.870 -0.252 0.000 1.095 474 L CA 1.504 56.124 54.840 -0.367 0.000 0.770 474 L CB -0.406 41.264 42.059 -0.649 0.000 0.914 474 L HN 0.056 nan 8.230 nan 0.000 0.439 475 R N -0.278 120.109 120.500 -0.189 0.000 2.073 475 R HA -0.193 4.192 4.340 0.075 0.000 0.234 475 R C 2.224 178.471 176.300 -0.088 0.000 1.134 475 R CA 1.895 57.923 56.100 -0.120 0.000 0.952 475 R CB -0.099 30.172 30.300 -0.048 0.000 0.850 475 R HN 0.368 nan 8.270 nan 0.000 0.433 476 K N 0.182 120.538 120.400 -0.074 0.000 2.025 476 K HA -0.110 4.255 4.320 0.075 0.000 0.207 476 K C 2.163 178.733 176.600 -0.050 0.000 1.049 476 K CA 1.494 57.751 56.287 -0.049 0.000 0.933 476 K CB -0.233 32.245 32.500 -0.036 0.000 0.714 476 K HN 0.243 nan 8.250 nan 0.000 0.438 477 I N 1.273 121.805 120.570 -0.064 0.000 2.252 477 I HA -0.277 3.938 4.170 0.075 0.000 0.245 477 I C 2.283 178.375 176.117 -0.043 0.000 1.102 477 I CA 1.370 62.640 61.300 -0.050 0.000 1.385 477 I CB -0.059 37.909 38.000 -0.052 0.000 1.064 477 I HN 0.170 nan 8.210 nan 0.000 0.414 478 S N 0.857 116.515 115.700 -0.069 0.000 2.402 478 S HA -0.225 4.290 4.470 0.075 0.000 0.229 478 S C 2.286 176.868 174.600 -0.030 0.000 1.021 478 S CA 0.725 58.892 58.200 -0.055 0.000 0.974 478 S CB -0.621 62.504 63.200 -0.125 0.000 0.800 478 S HN 0.465 nan 8.310 nan 0.000 0.484 479 R N 1.879 122.355 120.500 -0.040 0.000 2.070 479 R HA -0.135 4.251 4.340 0.075 0.000 0.233 479 R C 1.352 177.650 176.300 -0.004 0.000 1.137 479 R CA 2.171 58.258 56.100 -0.022 0.000 0.945 479 R CB -1.266 29.020 30.300 -0.024 0.000 0.845 479 R HN 0.365 nan 8.270 nan 0.000 0.430 480 D N 0.467 120.862 120.400 -0.009 0.000 2.133 480 D HA -0.161 4.524 4.640 0.075 0.000 0.195 480 D C 1.343 177.648 176.300 0.009 0.000 0.997 480 D CA 1.840 55.837 54.000 -0.006 0.000 0.840 480 D CB -0.220 40.571 40.800 -0.016 0.000 0.947 480 D HN 0.409 nan 8.370 nan 0.000 0.452 481 A N -0.234 122.603 122.820 0.029 0.000 2.278 481 A HA 0.503 4.868 4.320 0.075 0.000 0.212 481 A C 1.191 178.876 177.584 0.168 0.000 1.213 481 A CA 0.836 52.920 52.037 0.078 0.000 0.840 481 A CB -0.480 18.586 19.000 0.110 0.000 0.866 481 A HN 0.319 nan 8.150 nan 0.000 0.489 485 I N 1.687 122.140 120.570 -0.196 0.000 2.336 485 I HA 0.218 4.433 4.170 0.075 0.000 0.292 485 I C 0.967 176.965 176.117 -0.198 0.000 0.991 485 I CA -0.699 60.391 61.300 -0.350 0.000 1.227 485 I CB 1.595 39.207 38.000 -0.647 0.000 1.366 485 I HN 0.440 nan 8.210 nan 0.000 0.466 486 Q N 4.173 123.968 119.800 -0.009 0.000 2.304 486 Q HA -0.053 4.332 4.340 0.075 0.000 0.315 486 Q C 1.294 177.521 176.000 0.378 0.000 1.075 486 Q CA 0.538 56.482 55.803 0.235 0.000 0.988 486 Q CB 0.928 29.893 28.738 0.377 0.000 1.146 486 Q HN 0.918 nan 8.270 nan 0.000 0.383 487 G N 3.068 111.999 108.800 0.219 0.000 2.586 487 G HA2 -0.206 3.800 3.960 0.075 0.000 0.215 487 G HA3 -0.206 3.800 3.960 0.075 0.000 0.215 487 G C 0.241 175.296 174.900 0.257 0.000 1.128 487 G CA 0.439 45.667 45.100 0.213 0.000 0.774 487 G HN 0.558 nan 8.290 nan 0.000 0.543 488 Q N 0.694 120.638 119.800 0.240 0.000 2.347 488 Q HA 0.383 4.768 4.340 0.075 0.000 0.265 488 Q C -2.666 173.195 176.000 -0.232 0.000 1.024 488 Q CA -2.683 53.138 55.803 0.031 0.000 0.731 488 Q CB 2.810 31.554 28.738 0.009 0.000 1.245 488 Q HN 0.019 nan 8.270 nan 0.000 0.472 489 P HA 0.046 nan 4.420 nan 0.000 0.274 489 P C 0.543 177.493 177.300 -0.583 0.000 1.231 489 P CA -0.222 62.173 63.100 -1.174 0.000 0.790 489 P CB 1.053 31.968 31.700 -1.309 0.000 0.951 490 C N 0.963 119.935 119.300 -0.546 0.000 2.522 490 C HA 0.421 4.926 4.460 0.075 0.000 0.271 490 C C 0.438 175.248 174.990 -0.301 0.000 1.425 490 C CA -0.413 58.386 59.018 -0.364 0.000 1.751 490 C CB -2.045 25.431 27.740 -0.440 0.000 1.775 490 C HN 0.543 nan 8.230 nan 0.000 0.557 491 F N -0.444 119.197 119.950 -0.515 0.000 2.651 491 F HA 0.474 5.044 4.527 0.073 0.000 0.327 491 F C -1.425 174.183 175.800 -0.320 0.000 1.133 491 F CA -0.697 57.086 58.000 -0.363 0.000 1.076 491 F CB 0.484 39.208 39.000 -0.459 0.000 1.315 491 F HN 0.076 nan 8.300 nan 0.000 0.499 492 C N 7.655 126.621 119.300 -0.557 0.000 2.781 492 C HA 0.683 5.188 4.460 0.075 0.000 0.348 492 C C -1.459 173.170 174.990 -0.602 0.000 1.051 492 C CA -0.301 58.461 59.018 -0.427 0.000 1.347 492 C CB 0.129 27.690 27.740 -0.299 0.000 1.846 492 C HN 0.937 nan 8.230 nan 0.000 0.473 493 K N 3.597 123.637 120.400 -0.600 0.000 2.480 493 K HA 0.542 4.907 4.320 0.075 0.000 0.258 493 K C -1.619 174.718 176.600 -0.438 0.000 0.990 493 K CA -0.569 55.411 56.287 -0.512 0.000 0.857 493 K CB 2.102 34.268 32.500 -0.556 0.000 1.384 493 K HN 0.530 nan 8.250 nan 0.000 0.446 494 Y N 0.204 120.406 120.300 -0.163 0.000 2.352 494 Y HA 0.603 5.200 4.550 0.079 0.000 0.326 494 Y C 0.248 176.022 175.900 -0.210 0.000 1.166 494 Y CA -0.379 57.619 58.100 -0.169 0.000 1.182 494 Y CB 1.861 40.255 38.460 -0.111 0.000 1.216 494 Y HN 0.672 nan 8.280 nan 0.000 0.474 495 A N 1.773 124.479 122.820 -0.189 0.000 2.609 495 A HA 0.772 5.137 4.320 0.075 0.000 0.291 495 A C -1.626 175.908 177.584 -0.084 0.000 1.096 495 A CA -0.980 50.931 52.037 -0.210 0.000 0.684 495 A CB 1.910 20.666 19.000 -0.407 0.000 1.282 495 A HN 0.708 nan 8.150 nan 0.000 0.412 496 Q N -0.101 119.749 119.800 0.083 0.000 2.331 496 Q HA 0.578 4.964 4.340 0.075 0.000 0.272 496 Q C -0.220 175.913 176.000 0.222 0.000 1.062 496 Q CA -0.228 55.690 55.803 0.193 0.000 0.806 496 Q CB 2.401 31.203 28.738 0.107 0.000 1.312 496 Q HN 2.375 nan 8.270 nan 0.000 0.431 497 G N 0.492 109.437 108.800 0.243 0.000 2.705 497 G HA2 -0.063 3.943 3.960 0.075 0.000 0.686 497 G HA3 -0.063 3.943 3.960 0.075 0.000 0.686 497 G C 0.424 175.389 174.900 0.108 0.000 1.285 497 G CA -0.303 44.878 45.100 0.135 0.000 0.800 497 G HN 0.745 nan 8.290 nan 0.000 0.611 498 A N 0.328 123.155 122.820 0.012 0.000 1.940 498 A HA 0.005 4.371 4.320 0.075 0.000 0.219 498 A C 2.004 179.571 177.584 -0.028 0.000 1.176 498 A CA 2.496 54.500 52.037 -0.055 0.000 0.631 498 A CB -0.324 18.638 19.000 -0.063 0.000 0.814 498 A HN 0.771 nan 8.150 nan 0.000 0.446 499 D N -0.033 120.372 120.400 0.010 0.000 2.310 499 D HA -0.088 4.598 4.640 0.075 0.000 0.212 499 D C 2.148 178.468 176.300 0.033 0.000 0.965 499 D CA 1.411 55.418 54.000 0.011 0.000 0.879 499 D CB -0.188 40.623 40.800 0.017 0.000 0.921 499 D HN 0.619 nan 8.370 nan 0.000 0.510 500 S N -0.788 114.963 115.700 0.085 0.000 2.562 500 S HA 0.012 4.528 4.470 0.075 0.000 0.221 500 S C 1.975 176.651 174.600 0.125 0.000 0.975 500 S CA -0.044 58.227 58.200 0.119 0.000 0.918 500 S CB -0.008 63.293 63.200 0.169 0.000 0.772 500 S HN 0.018 nan 8.310 nan 0.000 0.531 501 V N 2.127 122.067 119.914 0.044 0.000 2.244 501 V HA -0.150 4.015 4.120 0.075 0.000 0.244 501 V C 2.810 178.754 176.094 -0.250 0.000 1.042 501 V CA 2.248 64.446 62.300 -0.171 0.000 1.006 501 V CB -0.797 30.785 31.823 -0.400 0.000 0.641 501 V HN 0.597 nan 8.190 nan 0.000 0.446 502 E N 0.347 120.454 120.200 -0.156 0.000 2.031 502 E HA -0.124 4.272 4.350 0.075 0.000 0.193 502 E C -1.217 175.411 176.600 0.047 0.000 0.994 502 E CA 0.630 56.990 56.400 -0.067 0.000 0.800 502 E CB -0.902 28.773 29.700 -0.042 0.000 0.752 502 E HN 0.473 nan 8.360 nan 0.000 0.447 506 R N 0.296 120.938 120.500 0.237 0.000 2.117 506 R HA -0.212 4.173 4.340 0.075 0.000 0.243 506 R C 1.843 178.205 176.300 0.105 0.000 1.143 506 R CA 2.177 58.356 56.100 0.132 0.000 0.968 506 R CB -0.691 29.674 30.300 0.108 0.000 0.863 506 R HN 0.460 nan 8.270 nan 0.000 0.444 507 H N 0.821 119.925 119.070 0.057 0.000 2.357 507 H HA -0.017 4.584 4.556 0.075 0.000 0.301 507 H C 1.927 177.252 175.328 -0.005 0.000 1.082 507 H CA 1.431 57.496 56.048 0.029 0.000 1.342 507 H CB -0.089 29.711 29.762 0.063 0.000 1.389 507 H HN 0.055 nan 8.280 nan 0.000 0.511 508 L N 0.223 121.399 121.223 -0.079 0.000 2.046 508 L HA -0.157 4.228 4.340 0.075 0.000 0.208 508 L C 2.703 179.524 176.870 -0.082 0.000 1.077 508 L CA 1.775 56.533 54.840 -0.136 0.000 0.747 508 L CB -0.404 41.473 42.059 -0.302 0.000 0.896 508 L HN 0.300 nan 8.230 nan 0.000 0.432 509 K N 0.213 120.567 120.400 -0.076 0.000 2.026 509 K HA -0.175 4.190 4.320 0.075 0.000 0.208 509 K C 1.835 178.386 176.600 -0.083 0.000 1.048 509 K CA 1.655 57.909 56.287 -0.055 0.000 0.929 509 K CB 0.031 32.519 32.500 -0.020 0.000 0.713 509 K HN 0.255 nan 8.250 nan 0.000 0.439 510 N N -0.295 118.335 118.700 -0.116 0.000 2.396 510 N HA -0.065 4.720 4.740 0.075 0.000 0.180 510 N C 1.116 176.490 175.510 -0.226 0.000 1.028 510 N CA 1.254 54.224 53.050 -0.134 0.000 0.893 510 N CB 0.103 38.531 38.487 -0.099 0.000 0.967 510 N HN 0.253 nan 8.380 nan 0.000 0.440 511 T N -1.111 113.217 114.554 -0.376 0.000 3.034 511 T HA 0.121 4.516 4.350 0.075 0.000 0.248 511 T C -0.150 174.136 174.700 -0.690 0.000 1.040 511 T CA 0.325 62.056 62.100 -0.616 0.000 1.107 511 T CB 0.133 68.390 68.868 -1.017 0.000 0.932 511 T HN 0.096 nan 8.240 nan 0.000 0.474 512 Y N 2.092 122.290 120.300 -0.169 0.000 2.842 512 Y HA 0.673 5.270 4.550 0.080 0.000 0.334 512 Y C 0.348 176.195 175.900 -0.089 0.000 1.019 512 Y CA -1.707 56.324 58.100 -0.116 0.000 1.258 512 Y CB 0.073 38.456 38.460 -0.129 0.000 1.106 512 Y HN 0.088 nan 8.280 nan 0.000 0.545 513 A N 1.464 124.294 122.820 0.016 0.000 2.511 513 A HA 0.450 4.815 4.320 0.075 0.000 0.242 513 A C 1.427 179.030 177.584 0.031 0.000 1.069 513 A CA 0.707 52.748 52.037 0.007 0.000 0.763 513 A CB -0.480 18.512 19.000 -0.013 0.000 1.001 513 A HN 1.455 nan 8.150 nan 0.000 0.498 514 G N 1.041 109.850 108.800 0.016 0.000 2.148 514 G HA2 -0.187 3.818 3.960 0.075 0.000 0.254 514 G HA3 -0.187 3.818 3.960 0.075 0.000 0.254 514 G C 0.245 175.158 174.900 0.022 0.000 0.981 514 G CA 0.164 45.273 45.100 0.016 0.000 0.670 514 G HN 1.091 nan 8.290 nan 0.000 0.528 515 L N 0.369 121.606 121.223 0.023 0.000 2.559 515 L HA 0.136 4.521 4.340 0.075 0.000 0.274 515 L C 1.474 178.341 176.870 -0.004 0.000 1.205 515 L CA 0.784 55.627 54.840 0.005 0.000 0.907 515 L CB 0.641 42.686 42.059 -0.023 0.000 1.153 515 L HN 0.489 nan 8.230 nan 0.000 0.490 516 Q N 4.186 123.996 119.800 0.017 0.000 2.396 516 Q HA 0.200 4.586 4.340 0.075 0.000 0.220 516 Q C -0.739 175.264 176.000 0.005 0.000 0.900 516 Q CA 0.156 55.964 55.803 0.009 0.000 0.925 516 Q CB 0.888 29.637 28.738 0.019 0.000 1.065 516 Q HN 0.545 nan 8.270 nan 0.000 0.535 517 L N -0.412 120.830 121.223 0.033 0.000 2.591 517 L HA 0.405 4.790 4.340 0.075 0.000 0.257 517 L C -1.948 174.952 176.870 0.049 0.000 0.935 517 L CA -0.752 54.110 54.840 0.036 0.000 0.873 517 L CB 2.358 44.450 42.059 0.055 0.000 1.397 517 L HN -0.290 nan 8.230 nan 0.000 0.414 518 V N 4.715 124.622 119.914 -0.012 0.000 2.409 518 V HA 0.515 4.680 4.120 0.075 0.000 0.291 518 V C -0.420 175.729 176.094 0.092 0.000 1.020 518 V CA -0.758 61.526 62.300 -0.026 0.000 0.848 518 V CB 1.758 33.411 31.823 -0.283 0.000 0.990 518 V HN 0.513 nan 8.190 nan 0.000 0.430 519 V N 6.071 126.109 119.914 0.207 0.000 2.432 519 V HA 0.307 4.472 4.120 0.075 0.000 0.271 519 V C 0.071 176.302 176.094 0.228 0.000 1.046 519 V CA -0.325 62.121 62.300 0.242 0.000 0.945 519 V CB 1.525 33.569 31.823 0.368 0.000 0.992 519 V HN 0.614 nan 8.190 nan 0.000 0.471 520 V N 7.164 127.214 119.914 0.226 0.000 2.347 520 V HA 0.441 4.606 4.120 0.075 0.000 0.280 520 V C 0.026 176.259 176.094 0.232 0.000 1.021 520 V CA -0.383 62.092 62.300 0.291 0.000 0.847 520 V CB 1.489 33.502 31.823 0.316 0.000 0.990 520 V HN 0.660 nan 8.190 nan 0.000 0.444 521 I N 6.478 127.185 120.570 0.227 0.000 2.325 521 I HA 0.407 4.622 4.170 0.075 0.000 0.291 521 I C -0.351 175.884 176.117 0.197 0.000 1.019 521 I CA -0.074 61.304 61.300 0.130 0.000 1.302 521 I CB 0.905 38.922 38.000 0.027 0.000 1.401 521 I HN 0.355 nan 8.210 nan 0.000 0.485 522 L N 8.120 129.421 121.223 0.131 0.000 2.342 522 L HA 0.468 4.853 4.340 0.075 0.000 0.271 522 L C -1.525 175.387 176.870 0.070 0.000 1.008 522 L CA -1.490 53.423 54.840 0.121 0.000 0.818 522 L CB 1.963 44.078 42.059 0.093 0.000 1.296 522 L HN 0.375 nan 8.230 nan 0.000 0.427 523 P HA 0.065 nan 4.420 nan 0.000 0.231 523 P C 0.556 177.866 177.300 0.015 0.000 1.168 523 P CA 0.788 63.911 63.100 0.038 0.000 0.779 523 P CB 0.998 32.727 31.700 0.049 0.000 0.844 524 G N -0.508 108.299 108.800 0.012 0.000 2.553 524 G HA2 -0.012 3.993 3.960 0.075 0.000 0.106 524 G HA3 -0.012 3.993 3.960 0.075 0.000 0.106 524 G C -1.375 173.509 174.900 -0.026 0.000 1.126 524 G CA -0.658 44.435 45.100 -0.012 0.000 1.075 524 G HN -0.133 nan 8.290 nan 0.000 0.472 525 K N 1.300 121.680 120.400 -0.032 0.000 2.368 525 K HA 0.592 4.958 4.320 0.075 0.000 0.282 525 K C -0.414 176.177 176.600 -0.015 0.000 1.035 525 K CA 0.359 56.621 56.287 -0.041 0.000 0.973 525 K CB 1.065 33.542 32.500 -0.039 0.000 0.957 525 K HN 0.797 nan 8.250 nan 0.000 0.474 526 T N 1.661 116.212 114.554 -0.006 0.000 2.957 526 T HA 0.251 4.646 4.350 0.075 0.000 0.336 526 T C -2.203 172.505 174.700 0.014 0.000 1.462 526 T CA -1.134 60.969 62.100 0.006 0.000 1.073 526 T CB 1.298 70.170 68.868 0.007 0.000 1.319 526 T HN 0.260 nan 8.240 nan 0.000 0.485 527 P HA 0.011 nan 4.420 nan 0.000 0.225 527 P C 1.632 178.903 177.300 -0.049 0.000 1.148 527 P CA 0.555 63.650 63.100 -0.008 0.000 0.779 527 P CB -0.037 31.654 31.700 -0.015 0.000 0.780 528 V N -0.500 119.355 119.914 -0.097 0.000 2.392 528 V HA -0.276 3.889 4.120 0.075 0.000 0.249 528 V C 2.503 178.470 176.094 -0.212 0.000 1.059 528 V CA 1.820 63.969 62.300 -0.251 0.000 1.051 528 V CB -1.468 30.081 31.823 -0.456 0.000 0.658 528 V HN 0.044 nan 8.190 nan 0.000 0.455 529 Y N 1.424 121.614 120.300 -0.182 0.000 2.081 529 Y HA -0.329 4.264 4.550 0.071 0.000 0.280 529 Y C 2.436 178.275 175.900 -0.101 0.000 1.163 529 Y CA 2.164 60.190 58.100 -0.124 0.000 1.135 529 Y CB -0.516 37.901 38.460 -0.071 0.000 0.970 529 Y HN 0.164 nan 8.280 nan 0.000 0.498 530 A N -0.091 122.726 122.820 -0.005 0.000 1.933 530 A HA -0.190 4.175 4.320 0.075 0.000 0.218 530 A C 2.119 179.606 177.584 -0.161 0.000 1.175 530 A CA 1.866 53.857 52.037 -0.076 0.000 0.628 530 A CB -0.625 18.386 19.000 0.017 0.000 0.814 530 A HN 0.531 nan 8.150 nan 0.000 0.444 531 E N -0.179 119.916 120.200 -0.175 0.000 2.072 531 E HA -0.080 4.316 4.350 0.075 0.000 0.190 531 E C 2.225 178.666 176.600 -0.265 0.000 0.982 531 E CA 1.129 57.410 56.400 -0.199 0.000 0.803 531 E CB -0.464 29.111 29.700 -0.208 0.000 0.755 531 E HN 0.329 nan 8.360 nan 0.000 0.453 532 V N 1.893 121.609 119.914 -0.330 0.000 2.287 532 V HA -0.258 3.907 4.120 0.075 0.000 0.248 532 V C 2.336 178.327 176.094 -0.173 0.000 1.053 532 V CA 1.656 63.780 62.300 -0.293 0.000 1.027 532 V CB -0.346 31.345 31.823 -0.221 0.000 0.646 532 V HN 0.144 nan 8.190 nan 0.000 0.447 533 K N -0.051 120.185 120.400 -0.274 0.000 2.026 533 K HA -0.151 4.214 4.320 0.075 0.000 0.208 533 K C 2.177 178.708 176.600 -0.115 0.000 1.048 533 K CA 1.383 57.542 56.287 -0.212 0.000 0.929 533 K CB -0.602 31.708 32.500 -0.318 0.000 0.713 533 K HN 0.386 nan 8.250 nan 0.000 0.439 534 R N 0.872 121.300 120.500 -0.119 0.000 2.080 534 R HA -0.123 4.262 4.340 0.075 0.000 0.236 534 R C 2.191 178.459 176.300 -0.052 0.000 1.137 534 R CA 1.652 57.707 56.100 -0.075 0.000 0.943 534 R CB -0.267 29.987 30.300 -0.077 0.000 0.846 534 R HN -0.044 nan 8.270 nan 0.000 0.431 535 V N 0.106 119.977 119.914 -0.072 0.000 2.295 535 V HA -0.154 4.011 4.120 0.075 0.000 0.246 535 V C 2.398 178.530 176.094 0.063 0.000 1.049 535 V CA 2.109 64.392 62.300 -0.028 0.000 1.024 535 V CB -0.875 30.879 31.823 -0.115 0.000 0.648 535 V HN 0.687 nan 8.190 nan 0.000 0.447 536 G N -0.470 108.393 108.800 0.105 0.000 2.394 536 G HA2 -0.192 3.813 3.960 0.075 0.000 0.214 536 G HA3 -0.192 3.813 3.960 0.075 0.000 0.214 536 G C 1.218 176.151 174.900 0.056 0.000 1.176 536 G CA 0.911 46.097 45.100 0.144 0.000 0.786 536 G HN 0.504 nan 8.290 nan 0.000 0.533 537 D N -0.266 120.146 120.400 0.019 0.000 2.183 537 D HA 0.018 4.703 4.640 0.075 0.000 0.203 537 D C 2.390 178.692 176.300 0.004 0.000 0.969 537 D CA 1.223 55.225 54.000 0.004 0.000 0.842 537 D CB -0.026 40.766 40.800 -0.012 0.000 0.957 537 D HN 0.266 nan 8.370 nan 0.000 0.484 538 T N -0.770 113.785 114.554 0.002 0.000 3.026 538 T HA 0.111 4.506 4.350 0.075 0.000 0.245 538 T C 1.985 176.688 174.700 0.005 0.000 1.004 538 T CA 0.056 62.156 62.100 -0.000 0.000 1.069 538 T CB 0.723 69.586 68.868 -0.009 0.000 1.005 538 T HN -0.087 nan 8.240 nan 0.000 0.472 539 V N 0.998 120.919 119.914 0.012 0.000 2.690 539 V HA 0.221 4.386 4.120 0.075 0.000 0.240 539 V C 1.752 177.862 176.094 0.028 0.000 1.078 539 V CA 0.637 62.947 62.300 0.016 0.000 1.102 539 V CB -0.019 31.812 31.823 0.013 0.000 0.800 539 V HN 0.278 nan 8.190 nan 0.000 0.479 540 L N -0.040 121.211 121.223 0.046 0.000 2.590 540 L HA 0.456 4.841 4.340 0.075 0.000 0.227 540 L C 1.251 178.140 176.870 0.031 0.000 1.099 540 L CA 1.334 56.203 54.840 0.049 0.000 0.872 540 L CB -1.116 40.994 42.059 0.086 0.000 1.088 540 L HN 0.542 nan 8.230 nan 0.000 0.479 544 T N -0.645 113.916 114.554 0.011 0.000 2.900 544 T HA 0.777 5.172 4.350 0.075 0.000 0.295 544 T C -0.817 173.917 174.700 0.058 0.000 1.044 544 T CA -0.610 61.511 62.100 0.035 0.000 0.995 544 T CB 2.039 70.961 68.868 0.090 0.000 1.072 544 T HN 1.171 nan 8.240 nan 0.000 0.473 545 Q N 1.358 121.210 119.800 0.086 0.000 2.294 545 Q HA 0.513 4.898 4.340 0.075 0.000 0.264 545 Q C -1.230 174.854 176.000 0.141 0.000 0.992 545 Q CA -0.474 55.391 55.803 0.104 0.000 0.747 545 Q CB 0.984 29.776 28.738 0.089 0.000 1.262 545 Q HN 1.026 nan 8.270 nan 0.000 0.452 546 C N 2.202 121.598 119.300 0.160 0.000 2.605 546 C HA 0.780 5.286 4.460 0.075 0.000 0.404 546 C C 0.103 175.180 174.990 0.145 0.000 1.284 546 C CA -0.621 58.504 59.018 0.180 0.000 2.199 546 C CB 0.480 28.375 27.740 0.259 0.000 2.647 546 C HN 0.696 nan 8.230 nan 0.000 0.604 547 V N 3.906 123.891 119.914 0.118 0.000 2.841 547 V HA 0.405 4.571 4.120 0.075 0.000 0.310 547 V C -0.699 175.413 176.094 0.030 0.000 1.090 547 V CA -0.387 61.956 62.300 0.073 0.000 0.930 547 V CB 2.028 33.889 31.823 0.063 0.000 1.014 547 V HN 0.930 nan 8.190 nan 0.000 0.425 551 N N 1.457 120.134 118.700 -0.038 0.000 2.467 551 N HA 0.066 4.851 4.740 0.075 0.000 0.184 551 N C 1.398 176.901 175.510 -0.012 0.000 1.106 551 N CA 0.788 53.839 53.050 0.002 0.000 0.892 551 N CB 0.656 39.163 38.487 0.034 0.000 0.969 551 N HN 0.092 nan 8.380 nan 0.000 0.454 552 V N 0.800 120.624 119.914 -0.149 0.000 2.575 552 V HA -0.056 4.109 4.120 0.075 0.000 0.242 552 V C 2.130 178.188 176.094 -0.060 0.000 1.045 552 V CA 0.909 63.053 62.300 -0.261 0.000 1.065 552 V CB -0.280 31.260 31.823 -0.472 0.000 0.717 552 V HN 0.157 nan 8.190 nan 0.000 0.467 553 Q N 0.637 120.349 119.800 -0.146 0.000 2.096 553 Q HA -0.081 4.304 4.340 0.075 0.000 0.204 553 Q C 0.423 176.432 176.000 0.015 0.000 0.982 553 Q CA 1.212 56.865 55.803 -0.250 0.000 0.850 553 Q CB 0.049 28.583 28.738 -0.339 0.000 0.901 553 Q HN 0.538 nan 8.270 nan 0.000 0.422 554 R N 0.685 121.205 120.500 0.033 0.000 2.518 554 R HA 0.230 4.615 4.340 0.075 0.000 0.296 554 R C -0.941 175.412 176.300 0.089 0.000 1.080 554 R CA -0.260 55.887 56.100 0.078 0.000 0.922 554 R CB 1.605 31.936 30.300 0.051 0.000 1.184 554 R HN 0.040 nan 8.270 nan 0.000 0.445 555 T N -0.789 113.840 114.554 0.125 0.000 2.899 555 T HA 0.540 4.935 4.350 0.075 0.000 0.284 555 T C 0.486 175.238 174.700 0.088 0.000 1.004 555 T CA -0.535 61.648 62.100 0.138 0.000 1.043 555 T CB 1.647 70.623 68.868 0.181 0.000 1.013 555 T HN 0.564 nan 8.240 nan 0.000 0.518 556 T N -1.285 113.316 114.554 0.078 0.000 2.906 556 T HA 0.541 4.936 4.350 0.075 0.000 0.295 556 T C -2.413 172.312 174.700 0.043 0.000 1.061 556 T CA -1.949 60.182 62.100 0.051 0.000 1.000 556 T CB 1.680 70.572 68.868 0.040 0.000 1.103 556 T HN 0.260 nan 8.240 nan 0.000 0.486 557 P HA -0.122 nan 4.420 nan 0.000 0.216 557 P C 1.586 178.894 177.300 0.014 0.000 1.150 557 P CA 1.043 64.151 63.100 0.014 0.000 0.837 557 P CB 0.177 31.880 31.700 0.005 0.000 0.786 558 Q N -0.384 119.426 119.800 0.017 0.000 2.079 558 Q HA -0.142 4.244 4.340 0.075 0.000 0.200 558 Q C 1.921 177.938 176.000 0.028 0.000 0.974 558 Q CA 2.459 58.271 55.803 0.016 0.000 0.840 558 Q CB -0.529 28.217 28.738 0.013 0.000 0.898 558 Q HN 0.293 nan 8.270 nan 0.000 0.430 559 T N -1.382 113.197 114.554 0.042 0.000 2.904 559 T HA -0.048 4.347 4.350 0.075 0.000 0.267 559 T C 1.855 176.602 174.700 0.079 0.000 1.059 559 T CA 0.837 62.973 62.100 0.061 0.000 1.137 559 T CB -0.327 68.583 68.868 0.071 0.000 0.879 559 T HN 0.245 nan 8.240 nan 0.000 0.467 560 L N 1.427 122.693 121.223 0.072 0.000 2.046 560 L HA -0.065 4.320 4.340 0.075 0.000 0.208 560 L C 3.205 180.092 176.870 0.028 0.000 1.077 560 L CA 1.419 56.290 54.840 0.051 0.000 0.747 560 L CB -0.750 41.313 42.059 0.008 0.000 0.896 560 L HN 0.368 nan 8.230 nan 0.000 0.432 561 S N 0.144 115.856 115.700 0.020 0.000 2.356 561 S HA -0.226 4.289 4.470 0.075 0.000 0.223 561 S C 1.707 176.327 174.600 0.032 0.000 1.032 561 S CA 1.961 60.169 58.200 0.013 0.000 1.005 561 S CB -0.439 62.758 63.200 -0.005 0.000 0.867 561 S HN 0.491 nan 8.310 nan 0.000 0.449 562 N N 0.525 119.247 118.700 0.038 0.000 2.061 562 N HA -0.161 4.624 4.740 0.075 0.000 0.193 562 N C 1.754 177.302 175.510 0.063 0.000 1.030 562 N CA 1.555 54.633 53.050 0.047 0.000 0.856 562 N CB -0.324 38.191 38.487 0.047 0.000 1.023 562 N HN 0.303 nan 8.380 nan 0.000 0.424 563 L N 1.082 122.348 121.223 0.073 0.000 2.046 563 L HA -0.113 4.272 4.340 0.075 0.000 0.208 563 L C 2.163 179.071 176.870 0.063 0.000 1.077 563 L CA 1.541 56.431 54.840 0.083 0.000 0.747 563 L CB -0.635 41.497 42.059 0.122 0.000 0.896 563 L HN 0.261 nan 8.230 nan 0.000 0.432 564 C N -0.721 118.610 119.300 0.051 0.000 2.429 564 C HA -0.147 4.358 4.460 0.075 0.000 0.277 564 C C 2.739 177.807 174.990 0.129 0.000 1.262 564 C CA 0.902 59.958 59.018 0.062 0.000 1.733 564 C CB -1.098 26.683 27.740 0.067 0.000 2.010 564 C HN 0.578 nan 8.230 nan 0.000 0.483 565 L N 0.487 121.798 121.223 0.146 0.000 2.046 565 L HA -0.181 4.205 4.340 0.075 0.000 0.208 565 L C 2.651 179.600 176.870 0.131 0.000 1.077 565 L CA 1.599 56.557 54.840 0.197 0.000 0.747 565 L CB -0.559 41.579 42.059 0.131 0.000 0.896 565 L HN 0.372 nan 8.230 nan 0.000 0.432 566 K N 0.113 120.567 120.400 0.090 0.000 2.057 566 K HA -0.138 4.227 4.320 0.075 0.000 0.207 566 K C 2.094 178.726 176.600 0.053 0.000 1.049 566 K CA 1.331 57.661 56.287 0.072 0.000 0.931 566 K CB -0.225 32.319 32.500 0.072 0.000 0.714 566 K HN 0.228 nan 8.250 nan 0.000 0.440 567 I N 1.765 122.359 120.570 0.040 0.000 2.208 567 I HA -0.317 3.899 4.170 0.075 0.000 0.245 567 I C 2.458 178.562 176.117 -0.022 0.000 1.097 567 I CA 0.968 62.271 61.300 0.005 0.000 1.363 567 I CB -0.338 37.648 38.000 -0.024 0.000 1.051 567 I HN 0.304 nan 8.210 nan 0.000 0.413 568 N N 0.932 119.616 118.700 -0.026 0.000 2.120 568 N HA -0.144 4.641 4.740 0.075 0.000 0.188 568 N C 1.927 177.414 175.510 -0.038 0.000 1.024 568 N CA 1.394 54.374 53.050 -0.116 0.000 0.852 568 N CB 0.109 38.411 38.487 -0.308 0.000 1.003 568 N HN 0.125 nan 8.380 nan 0.000 0.424 569 V N 1.495 121.420 119.914 0.019 0.000 2.332 569 V HA -0.201 3.964 4.120 0.075 0.000 0.248 569 V C 2.232 178.342 176.094 0.027 0.000 1.055 569 V CA 1.638 63.969 62.300 0.051 0.000 1.038 569 V CB -0.379 31.478 31.823 0.057 0.000 0.651 569 V HN 0.313 nan 8.190 nan 0.000 0.450 570 K N -1.016 119.388 120.400 0.006 0.000 2.296 570 K HA 0.016 4.381 4.320 0.075 0.000 0.200 570 K C 1.593 178.170 176.600 -0.038 0.000 1.048 570 K CA 0.752 57.035 56.287 -0.007 0.000 0.966 570 K CB 0.067 32.569 32.500 0.004 0.000 0.754 570 K HN 0.255 nan 8.250 nan 0.000 0.466 571 L N -0.979 120.206 121.223 -0.064 0.000 2.642 571 L HA 0.196 4.581 4.340 0.075 0.000 0.233 571 L C 1.134 177.901 176.870 -0.172 0.000 1.077 571 L CA 0.218 55.000 54.840 -0.098 0.000 0.879 571 L CB 0.152 42.156 42.059 -0.093 0.000 1.151 571 L HN 0.002 nan 8.230 nan 0.000 0.495 572 G N 0.000 108.673 108.800 -0.212 0.000 5.446 572 G HA2 0.000 4.005 3.960 0.075 0.000 0.244 572 G HA3 0.000 4.005 3.960 0.075 0.000 0.244 572 G CA 0.000 44.742 45.100 -0.597 0.000 0.502 572 G HN 0.000 nan 8.290 nan 0.000 0.925