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 2fwg_1_A DATA FIRST_RESID 427 DATA SEQUENCE THLNFTQIKT VDELNQALVE AKGKPVMLDL YADWCVACKE FEKYTFSDPQ DATA SEQUENCE VQKALADTVL LQANVTANDA QDVALLKHLN VLGLPTILFF DGQGQEHPQA DATA SEQUENCE RVTGFMDAET FSAHLRDXXX HHHHH 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 427 T HA 0.000 nan 4.350 nan 0.000 0.228 427 T C 0.000 175.009 174.700 0.514 0.000 1.109 427 T CA 0.000 62.363 62.100 0.439 0.000 1.349 427 T CB 0.000 69.006 68.868 0.230 0.000 0.612 428 H N -0.333 118.770 119.070 0.055 0.000 3.046 428 H HA 0.666 5.228 4.556 0.011 0.000 0.363 428 H C -0.858 174.471 175.328 0.002 0.000 1.203 428 H CA -1.452 54.639 56.048 0.072 0.000 1.169 428 H CB 0.154 29.966 29.762 0.083 0.000 1.851 428 H HN 0.802 nan 8.280 nan 0.000 0.546 429 L N 1.314 122.573 121.223 0.058 0.000 2.473 429 L HA 0.131 4.478 4.340 0.012 0.000 0.268 429 L C 0.467 177.169 176.870 -0.280 0.000 1.215 429 L CA -0.212 54.476 54.840 -0.253 0.000 0.823 429 L CB 0.241 41.895 42.059 -0.675 0.000 1.099 429 L HN 0.514 nan 8.230 nan 0.000 0.483 430 N N 2.019 120.511 118.700 -0.346 0.000 2.645 430 N HA 0.286 5.033 4.740 0.012 0.000 0.233 430 N C -0.869 174.474 175.510 -0.278 0.000 1.058 430 N CA -0.053 52.862 53.050 -0.224 0.000 0.942 430 N CB 0.453 38.845 38.487 -0.159 0.000 1.210 430 N HN 0.243 nan 8.380 nan 0.000 0.512 431 F N 0.175 120.069 119.950 -0.094 0.000 2.377 431 F HA 0.284 4.818 4.527 0.012 0.000 0.328 431 F C 1.402 177.156 175.800 -0.076 0.000 1.094 431 F CA -0.283 57.660 58.000 -0.096 0.000 1.093 431 F CB 1.070 40.002 39.000 -0.114 0.000 1.214 431 F HN -0.000 nan 8.300 nan 0.000 0.518 432 T N 3.252 117.892 114.554 0.144 0.000 2.749 432 T HA 0.226 4.583 4.350 0.012 0.000 0.287 432 T C -0.304 174.426 174.700 0.050 0.000 0.970 432 T CA -0.813 61.325 62.100 0.063 0.000 0.980 432 T CB 0.736 69.618 68.868 0.023 0.000 0.924 432 T HN 0.266 nan 8.240 nan 0.000 0.456 433 Q N 2.631 122.440 119.800 0.015 0.000 2.352 433 Q HA 0.442 4.789 4.340 0.012 0.000 0.260 433 Q C -0.016 175.975 176.000 -0.016 0.000 0.976 433 Q CA -0.252 55.541 55.803 -0.016 0.000 0.881 433 Q CB 1.008 29.731 28.738 -0.025 0.000 1.235 433 Q HN 0.726 nan 8.270 nan 0.000 0.419 434 I N -1.778 118.779 120.570 -0.023 0.000 2.730 434 I HA 0.475 4.652 4.170 0.012 0.000 0.298 434 I C 0.202 176.309 176.117 -0.017 0.000 1.089 434 I CA -0.784 60.504 61.300 -0.021 0.000 1.041 434 I CB 2.017 40.001 38.000 -0.026 0.000 1.235 434 I HN 0.265 nan 8.210 nan 0.000 0.423 435 K N 1.963 122.354 120.400 -0.014 0.000 2.344 435 K HA 0.326 4.653 4.320 0.012 0.000 0.200 435 K C 0.479 177.076 176.600 -0.005 0.000 1.132 435 K CA 1.421 57.704 56.287 -0.007 0.000 0.935 435 K CB 0.329 32.826 32.500 -0.006 0.000 1.089 435 K HN 0.944 nan 8.250 nan 0.000 0.496 436 T N -2.692 111.852 114.554 -0.016 0.000 2.930 436 T HA 0.335 4.692 4.350 0.012 0.000 0.290 436 T C 1.138 175.811 174.700 -0.044 0.000 1.052 436 T CA -0.585 61.500 62.100 -0.024 0.000 1.017 436 T CB 1.454 70.303 68.868 -0.031 0.000 1.137 436 T HN -0.204 nan 8.240 nan 0.000 0.511 437 V N 1.147 121.016 119.914 -0.075 0.000 2.282 437 V HA -0.176 3.951 4.120 0.012 0.000 0.249 437 V C 2.395 178.406 176.094 -0.139 0.000 1.057 437 V CA 2.297 64.503 62.300 -0.157 0.000 1.032 437 V CB -0.897 30.745 31.823 -0.302 0.000 0.645 437 V HN 0.890 nan 8.190 nan 0.000 0.447 438 D N -0.327 120.009 120.400 -0.105 0.000 2.117 438 D HA -0.154 4.493 4.640 0.012 0.000 0.197 438 D C 2.279 178.538 176.300 -0.067 0.000 0.987 438 D CA 1.294 55.244 54.000 -0.082 0.000 0.829 438 D CB -0.197 40.566 40.800 -0.061 0.000 0.961 438 D HN 0.557 nan 8.370 nan 0.000 0.460 439 E N -0.257 119.909 120.200 -0.057 0.000 2.072 439 E HA -0.140 4.217 4.350 0.012 0.000 0.191 439 E C 2.034 178.598 176.600 -0.060 0.000 0.985 439 E CA 0.253 56.624 56.400 -0.049 0.000 0.801 439 E CB -0.078 29.600 29.700 -0.037 0.000 0.750 439 E HN 0.124 nan 8.360 nan 0.000 0.452 440 L N 1.730 122.914 121.223 -0.064 0.000 2.012 440 L HA -0.219 4.128 4.340 0.012 0.000 0.210 440 L C 1.471 178.273 176.870 -0.115 0.000 1.073 440 L CA 1.940 56.729 54.840 -0.084 0.000 0.748 440 L CB -0.536 41.492 42.059 -0.052 0.000 0.891 440 L HN 0.040 nan 8.230 nan 0.000 0.431 441 N N -1.302 117.342 118.700 -0.093 0.000 2.166 441 N HA -0.248 4.499 4.740 0.012 0.000 0.186 441 N C 1.804 177.265 175.510 -0.081 0.000 1.019 441 N CA 1.127 54.125 53.050 -0.086 0.000 0.856 441 N CB -0.131 38.316 38.487 -0.067 0.000 0.993 441 N HN 0.403 nan 8.380 nan 0.000 0.426 442 Q N 0.862 120.620 119.800 -0.069 0.000 2.172 442 Q HA 0.098 4.445 4.340 0.012 0.000 0.200 442 Q C 1.821 177.781 176.000 -0.065 0.000 0.964 442 Q CA 1.257 57.026 55.803 -0.058 0.000 0.855 442 Q CB -0.186 28.524 28.738 -0.046 0.000 0.918 442 Q HN 0.359 nan 8.270 nan 0.000 0.444 443 A N 0.074 122.847 122.820 -0.079 0.000 1.933 443 A HA -0.115 4.212 4.320 0.012 0.000 0.218 443 A C 2.025 179.544 177.584 -0.109 0.000 1.175 443 A CA 1.268 53.255 52.037 -0.084 0.000 0.628 443 A CB -0.678 18.270 19.000 -0.087 0.000 0.814 443 A HN 0.445 nan 8.150 nan 0.000 0.444 444 L N -0.741 120.388 121.223 -0.156 0.000 2.056 444 L HA -0.144 4.203 4.340 0.012 0.000 0.207 444 L C 2.522 179.333 176.870 -0.098 0.000 1.078 444 L CA 0.916 55.648 54.840 -0.180 0.000 0.749 444 L CB -0.579 41.321 42.059 -0.265 0.000 0.901 444 L HN 0.235 nan 8.230 nan 0.000 0.433 445 V N 0.106 119.975 119.914 -0.074 0.000 2.332 445 V HA -0.297 3.830 4.120 0.012 0.000 0.248 445 V C 2.301 178.372 176.094 -0.039 0.000 1.055 445 V CA 1.943 64.215 62.300 -0.046 0.000 1.038 445 V CB -0.411 31.389 31.823 -0.039 0.000 0.651 445 V HN 0.483 nan 8.190 nan 0.000 0.450 446 E N -0.162 120.012 120.200 -0.043 0.000 2.274 446 E HA -0.030 4.327 4.350 0.012 0.000 0.194 446 E C 2.070 178.652 176.600 -0.031 0.000 0.996 446 E CA 0.918 57.298 56.400 -0.033 0.000 0.840 446 E CB -0.202 29.478 29.700 -0.033 0.000 0.772 446 E HN 0.600 nan 8.360 nan 0.000 0.491 447 A N 1.367 124.164 122.820 -0.039 0.000 2.208 447 A HA -0.018 4.309 4.320 0.012 0.000 0.209 447 A C 1.108 178.684 177.584 -0.014 0.000 1.161 447 A CA 0.012 52.032 52.037 -0.028 0.000 0.782 447 A CB -0.118 18.858 19.000 -0.039 0.000 0.816 447 A HN -0.056 nan 8.150 nan 0.000 0.477 448 K N 0.160 120.551 120.400 -0.016 0.000 2.491 448 K HA 0.292 4.619 4.320 0.012 0.000 0.279 448 K C 1.129 177.733 176.600 0.005 0.000 1.026 448 K CA 1.268 57.553 56.287 -0.002 0.000 1.070 448 K CB -0.246 32.250 32.500 -0.007 0.000 0.887 448 K HN 0.789 nan 8.250 nan 0.000 0.481 449 G N 2.947 111.758 108.800 0.017 0.000 2.213 449 G HA2 -0.233 3.734 3.960 0.012 0.000 0.226 449 G HA3 -0.233 3.734 3.960 0.012 0.000 0.226 449 G C -0.203 174.712 174.900 0.025 0.000 0.992 449 G CA 0.165 45.278 45.100 0.021 0.000 0.632 449 G HN 0.570 nan 8.290 nan 0.000 0.511 450 K N 1.144 121.560 120.400 0.026 0.000 2.371 450 K HA 0.554 4.881 4.320 0.012 0.000 0.251 450 K C -2.596 174.038 176.600 0.057 0.000 0.934 450 K CA -2.167 54.137 56.287 0.029 0.000 0.798 450 K CB 3.040 35.548 32.500 0.014 0.000 1.204 450 K HN -0.007 nan 8.250 nan 0.000 0.427 451 P HA 0.108 nan 4.420 nan 0.000 0.272 451 P C -0.868 176.515 177.300 0.139 0.000 1.230 451 P CA -0.405 62.771 63.100 0.127 0.000 0.788 451 P CB 0.785 32.554 31.700 0.116 0.000 0.949 452 V N 2.533 122.576 119.914 0.215 0.000 2.656 452 V HA 0.482 4.609 4.120 0.012 0.000 0.307 452 V C 0.041 176.300 176.094 0.275 0.000 1.051 452 V CA -0.637 61.782 62.300 0.199 0.000 0.893 452 V CB 1.905 33.803 31.823 0.126 0.000 0.999 452 V HN 0.580 nan 8.190 nan 0.000 0.426 453 M N 5.133 124.821 119.600 0.146 0.000 2.243 453 M HA 0.671 5.158 4.480 0.012 0.000 0.324 453 M C -1.966 174.347 176.300 0.022 0.000 1.031 453 M CA -0.870 54.405 55.300 -0.041 0.000 0.949 453 M CB 1.633 34.203 32.600 -0.050 0.000 1.615 453 M HN 0.615 nan 8.290 nan 0.000 0.430 454 L N 5.320 126.539 121.223 -0.006 0.000 2.294 454 L HA 0.507 4.854 4.340 0.012 0.000 0.283 454 L C -1.308 175.537 176.870 -0.042 0.000 1.015 454 L CA 0.082 54.955 54.840 0.055 0.000 0.831 454 L CB 1.326 43.505 42.059 0.201 0.000 1.217 454 L HN 0.702 nan 8.230 nan 0.000 0.420 455 D N 4.010 124.378 120.400 -0.054 0.000 2.249 455 D HA 0.439 5.086 4.640 0.012 0.000 0.246 455 D C -1.034 175.197 176.300 -0.114 0.000 1.114 455 D CA -0.009 53.921 54.000 -0.117 0.000 0.854 455 D CB 0.903 41.560 40.800 -0.238 0.000 1.132 455 D HN 0.529 nan 8.370 nan 0.000 0.461 456 L N 4.651 125.834 121.223 -0.066 0.000 2.272 456 L HA 0.391 4.738 4.340 0.012 0.000 0.289 456 L C -0.862 175.982 176.870 -0.042 0.000 1.032 456 L CA -0.861 53.955 54.840 -0.041 0.000 0.810 456 L CB 0.913 42.962 42.059 -0.017 0.000 1.205 456 L HN 0.443 nan 8.230 nan 0.000 0.422 457 Y N 3.474 123.654 120.300 -0.199 0.000 2.536 457 Y HA 0.865 5.422 4.550 0.011 0.000 0.347 457 Y C -0.779 174.906 175.900 -0.358 0.000 1.000 457 Y CA -0.817 57.135 58.100 -0.247 0.000 1.051 457 Y CB 1.917 40.227 38.460 -0.250 0.000 1.259 457 Y HN 0.608 nan 8.280 nan 0.000 0.468 458 A N 3.527 125.431 122.820 -1.527 0.000 2.574 458 A HA 0.356 4.683 4.320 0.012 0.000 0.297 458 A C -0.461 176.098 177.584 -1.708 0.000 1.062 458 A CA -0.609 50.457 52.037 -1.618 0.000 0.686 458 A CB 1.062 18.706 19.000 -2.259 0.000 1.285 458 A HN 0.797 nan 8.150 nan 0.000 0.403 459 D N 0.908 120.700 120.400 -1.014 0.000 2.218 459 D HA -0.114 4.533 4.640 0.012 0.000 0.204 459 D C 1.297 177.420 176.300 -0.295 0.000 0.976 459 D CA 1.796 55.540 54.000 -0.426 0.000 0.853 459 D CB 0.068 40.809 40.800 -0.098 0.000 0.939 459 D HN 0.828 nan 8.370 nan 0.000 0.481 460 W N 0.051 121.258 121.300 -0.154 0.000 3.290 460 W HA 0.269 4.936 4.660 0.012 0.000 0.287 460 W C 0.156 176.608 176.519 -0.111 0.000 1.288 460 W CA -0.715 56.569 57.345 -0.102 0.000 1.725 460 W CB -0.917 28.499 29.460 -0.073 0.000 1.103 460 W HN -0.100 nan 8.180 nan 0.000 0.670 461 C N 4.386 123.593 119.300 -0.155 0.000 2.256 461 C HA 0.312 4.779 4.460 0.012 0.000 0.333 461 C C 2.190 177.155 174.990 -0.042 0.000 1.183 461 C CA -0.294 58.696 59.018 -0.047 0.000 1.692 461 C CB -0.451 27.086 27.740 -0.338 0.000 2.274 461 C HN 0.269 nan 8.230 nan 0.000 0.509 462 V N 4.825 124.762 119.914 0.038 0.000 2.295 462 V HA -0.061 4.066 4.120 0.012 0.000 0.246 462 V C 2.488 178.582 176.094 -0.000 0.000 1.049 462 V CA 2.336 64.641 62.300 0.008 0.000 1.024 462 V CB -1.594 30.234 31.823 0.008 0.000 0.648 462 V HN 0.916 nan 8.190 nan 0.000 0.447 463 A N -0.592 122.249 122.820 0.034 0.000 2.019 463 A HA -0.167 4.160 4.320 0.012 0.000 0.219 463 A C 2.313 180.015 177.584 0.196 0.000 1.164 463 A CA 2.003 54.088 52.037 0.079 0.000 0.644 463 A CB -1.216 17.874 19.000 0.151 0.000 0.805 463 A HN 0.689 nan 8.150 nan 0.000 0.449 464 C N -0.296 119.089 119.300 0.141 0.000 2.432 464 C HA -0.060 4.407 4.460 0.012 0.000 0.277 464 C C 2.664 177.763 174.990 0.183 0.000 1.249 464 C CA 1.157 60.279 59.018 0.173 0.000 1.725 464 C CB -0.679 27.021 27.740 -0.066 0.000 2.028 464 C HN 0.501 nan 8.230 nan 0.000 0.477 465 K N 1.171 121.623 120.400 0.086 0.000 2.097 465 K HA -0.109 4.218 4.320 0.012 0.000 0.206 465 K C 1.702 178.300 176.600 -0.004 0.000 1.049 465 K CA 1.272 57.596 56.287 0.063 0.000 0.933 465 K CB -0.576 31.932 32.500 0.013 0.000 0.717 465 K HN 0.645 nan 8.250 nan 0.000 0.442 466 E N -0.289 119.898 120.200 -0.022 0.000 2.106 466 E HA -0.123 4.234 4.350 0.012 0.000 0.192 466 E C 1.937 178.589 176.600 0.087 0.000 0.984 466 E CA 0.733 57.094 56.400 -0.066 0.000 0.806 466 E CB -0.234 29.290 29.700 -0.294 0.000 0.750 466 E HN 0.145 nan 8.360 nan 0.000 0.458 467 F N 1.830 121.805 119.950 0.041 0.000 2.095 467 F HA -0.207 4.327 4.527 0.012 0.000 0.298 467 F C 2.230 177.740 175.800 -0.484 0.000 1.104 467 F CA 1.556 59.329 58.000 -0.378 0.000 1.232 467 F CB -0.216 38.251 39.000 -0.888 0.000 0.987 467 F HN 0.006 nan 8.300 nan 0.000 0.475 468 E N -0.288 119.882 120.200 -0.050 0.000 2.110 468 E HA -0.257 4.100 4.350 0.012 0.000 0.193 468 E C 2.155 178.750 176.600 -0.008 0.000 0.988 468 E CA 1.316 57.761 56.400 0.075 0.000 0.804 468 E CB -0.205 29.559 29.700 0.106 0.000 0.745 468 E HN 0.349 nan 8.360 nan 0.000 0.458 469 K N -0.102 120.208 120.400 -0.150 0.000 2.062 469 K HA -0.123 4.204 4.320 0.012 0.000 0.205 469 K C 1.318 177.728 176.600 -0.317 0.000 1.051 469 K CA 1.205 57.281 56.287 -0.351 0.000 0.941 469 K CB 0.123 32.208 32.500 -0.691 0.000 0.719 469 K HN 0.102 nan 8.250 nan 0.000 0.440 470 Y N -0.783 119.543 120.300 0.043 0.000 2.498 470 Y HA 0.164 4.719 4.550 0.009 0.000 0.259 470 Y C 1.913 177.869 175.900 0.092 0.000 1.086 470 Y CA 0.404 58.553 58.100 0.081 0.000 1.287 470 Y CB 0.734 39.288 38.460 0.156 0.000 1.146 470 Y HN 0.031 nan 8.280 nan 0.000 0.523 471 T N -1.298 113.373 114.554 0.195 0.000 3.182 471 T HA 0.067 4.424 4.350 0.012 0.000 0.244 471 T C 1.182 176.065 174.700 0.306 0.000 0.981 471 T CA 0.238 62.429 62.100 0.152 0.000 1.182 471 T CB -0.331 68.492 68.868 -0.076 0.000 1.043 471 T HN -0.094 nan 8.240 nan 0.000 0.424 472 F N 3.131 123.191 119.950 0.185 0.000 2.451 472 F HA 0.072 4.605 4.527 0.010 0.000 0.299 472 F C 2.613 178.498 175.800 0.142 0.000 1.101 472 F CA 0.260 58.360 58.000 0.167 0.000 1.436 472 F CB -1.205 37.910 39.000 0.190 0.000 1.074 472 F HN 0.224 nan 8.300 nan 0.000 0.553 473 S N -2.029 113.845 115.700 0.290 0.000 2.562 473 S HA -0.038 4.439 4.470 0.012 0.000 0.221 473 S C 0.612 175.312 174.600 0.167 0.000 0.975 473 S CA -0.153 58.160 58.200 0.189 0.000 0.918 473 S CB -0.299 62.967 63.200 0.109 0.000 0.772 473 S HN 0.208 nan 8.310 nan 0.000 0.531 474 D N 2.579 123.094 120.400 0.192 0.000 2.295 474 D HA 0.294 4.941 4.640 0.012 0.000 0.248 474 D C -1.905 174.484 176.300 0.149 0.000 1.154 474 D CA -2.184 51.914 54.000 0.163 0.000 0.857 474 D CB 1.809 42.716 40.800 0.178 0.000 1.117 474 D HN -0.045 nan 8.370 nan 0.000 0.468 475 P HA -0.196 nan 4.420 nan 0.000 0.217 475 P C 1.174 178.531 177.300 0.095 0.000 1.148 475 P CA 1.089 64.244 63.100 0.092 0.000 0.828 475 P CB 0.373 32.115 31.700 0.070 0.000 0.783 476 Q N 0.040 119.901 119.800 0.103 0.000 2.061 476 Q HA -0.133 4.214 4.340 0.012 0.000 0.204 476 Q C 1.947 178.023 176.000 0.126 0.000 0.984 476 Q CA 1.856 57.718 55.803 0.098 0.000 0.846 476 Q CB -1.365 27.431 28.738 0.098 0.000 0.902 476 Q HN 0.060 nan 8.270 nan 0.000 0.421 477 V N 0.710 120.735 119.914 0.185 0.000 2.358 477 V HA -0.257 3.870 4.120 0.012 0.000 0.246 477 V C 2.367 178.576 176.094 0.192 0.000 1.047 477 V CA 2.035 64.490 62.300 0.259 0.000 1.035 477 V CB -0.621 31.457 31.823 0.426 0.000 0.658 477 V HN 0.431 nan 8.190 nan 0.000 0.452 478 Q N -0.020 119.868 119.800 0.147 0.000 2.061 478 Q HA -0.255 4.092 4.340 0.012 0.000 0.204 478 Q C 2.333 178.364 176.000 0.052 0.000 0.984 478 Q CA 1.759 57.610 55.803 0.080 0.000 0.846 478 Q CB -0.249 28.531 28.738 0.070 0.000 0.902 478 Q HN 0.592 nan 8.270 nan 0.000 0.421 479 K N 0.226 120.661 120.400 0.058 0.000 2.097 479 K HA -0.044 4.283 4.320 0.012 0.000 0.205 479 K C 2.091 178.714 176.600 0.039 0.000 1.050 479 K CA 0.955 57.265 56.287 0.039 0.000 0.938 479 K CB -0.115 32.406 32.500 0.035 0.000 0.718 479 K HN 0.135 nan 8.250 nan 0.000 0.442 480 A N 1.091 123.944 122.820 0.056 0.000 2.019 480 A HA -0.090 4.237 4.320 0.012 0.000 0.219 480 A C 1.840 179.459 177.584 0.058 0.000 1.164 480 A CA 1.183 53.249 52.037 0.049 0.000 0.644 480 A CB -0.359 18.671 19.000 0.050 0.000 0.805 480 A HN 0.183 nan 8.150 nan 0.000 0.449 481 L N -1.130 120.131 121.223 0.063 0.000 2.607 481 L HA 0.136 4.483 4.340 0.012 0.000 0.228 481 L C 2.539 179.418 176.870 0.015 0.000 1.123 481 L CA 0.362 55.232 54.840 0.051 0.000 0.890 481 L CB -0.123 41.960 42.059 0.039 0.000 1.103 481 L HN 0.386 nan 8.230 nan 0.000 0.468 482 A N -0.172 122.658 122.820 0.016 0.000 2.024 482 A HA -0.185 4.142 4.320 0.012 0.000 0.220 482 A C 1.375 178.964 177.584 0.009 0.000 1.164 482 A CA 1.607 53.645 52.037 0.001 0.000 0.643 482 A CB -0.196 18.809 19.000 0.008 0.000 0.806 482 A HN 0.308 nan 8.150 nan 0.000 0.451 483 D N -0.600 119.821 120.400 0.035 0.000 2.424 483 D HA 0.156 4.803 4.640 0.012 0.000 0.220 483 D C -0.371 175.955 176.300 0.045 0.000 1.150 483 D CA 0.342 54.368 54.000 0.043 0.000 0.831 483 D CB 0.370 41.219 40.800 0.082 0.000 0.981 483 D HN 0.195 nan 8.370 nan 0.000 0.500 484 T N 0.239 114.816 114.554 0.037 0.000 2.823 484 T HA 0.343 4.700 4.350 0.012 0.000 0.279 484 T C 0.316 175.024 174.700 0.012 0.000 0.998 484 T CA -0.536 61.593 62.100 0.049 0.000 0.994 484 T CB 2.623 71.543 68.868 0.087 0.000 0.960 484 T HN -0.282 nan 8.240 nan 0.000 0.448 485 V N 4.841 124.768 119.914 0.021 0.000 2.470 485 V HA 0.233 4.360 4.120 0.012 0.000 0.276 485 V C 0.052 176.146 176.094 -0.000 0.000 1.040 485 V CA -0.275 62.023 62.300 -0.003 0.000 1.008 485 V CB 0.116 31.938 31.823 -0.001 0.000 0.990 485 V HN 0.648 nan 8.190 nan 0.000 0.477 486 L N 7.067 128.264 121.223 -0.043 0.000 2.280 486 L HA 0.574 4.921 4.340 0.012 0.000 0.287 486 L C -0.442 176.508 176.870 0.132 0.000 1.023 486 L CA -0.246 54.573 54.840 -0.035 0.000 0.819 486 L CB 1.087 42.915 42.059 -0.385 0.000 1.212 486 L HN 0.422 nan 8.230 nan 0.000 0.420 487 L N 3.537 124.885 121.223 0.208 0.000 2.334 487 L HA 0.621 4.968 4.340 0.012 0.000 0.273 487 L C -0.477 176.475 176.870 0.136 0.000 1.013 487 L CA -0.535 54.400 54.840 0.159 0.000 0.816 487 L CB 2.145 44.229 42.059 0.043 0.000 1.278 487 L HN 0.594 nan 8.230 nan 0.000 0.431 488 Q N 1.448 121.233 119.800 -0.025 0.000 2.331 488 Q HA 0.739 5.086 4.340 0.012 0.000 0.272 488 Q C -1.703 174.220 176.000 -0.127 0.000 1.062 488 Q CA -0.642 55.015 55.803 -0.244 0.000 0.806 488 Q CB 2.652 31.015 28.738 -0.624 0.000 1.312 488 Q HN 0.768 nan 8.270 nan 0.000 0.431 489 A N 3.306 126.068 122.820 -0.096 0.000 2.303 489 A HA 0.489 4.816 4.320 0.012 0.000 0.320 489 A C -1.045 176.524 177.584 -0.024 0.000 1.192 489 A CA -0.673 51.338 52.037 -0.043 0.000 0.821 489 A CB 0.893 19.887 19.000 -0.010 0.000 1.188 489 A HN 0.684 nan 8.150 nan 0.000 0.492 490 N N 2.395 121.093 118.700 -0.004 0.000 2.527 490 N HA 0.262 5.009 4.740 0.012 0.000 0.236 490 N C 0.134 175.650 175.510 0.010 0.000 0.999 490 N CA -0.282 52.800 53.050 0.053 0.000 0.935 490 N CB 1.220 39.744 38.487 0.062 0.000 1.132 490 N HN 0.610 nan 8.380 nan 0.000 0.511 491 V N 1.139 121.029 119.914 -0.040 0.000 3.249 491 V HA 0.193 4.320 4.120 0.012 0.000 0.338 491 V C 1.323 177.431 176.094 0.023 0.000 1.363 491 V CA -0.076 62.225 62.300 0.003 0.000 1.205 491 V CB -0.827 31.015 31.823 0.031 0.000 1.164 491 V HN 0.448 nan 8.190 nan 0.000 0.458 492 T N 1.962 116.466 114.554 -0.084 0.000 2.653 492 T HA -0.238 4.119 4.350 0.012 0.000 0.268 492 T C 2.006 176.898 174.700 0.321 0.000 1.035 492 T CA 2.610 64.691 62.100 -0.031 0.000 1.154 492 T CB -0.281 68.540 68.868 -0.078 0.000 0.862 492 T HN 0.842 nan 8.240 nan 0.000 0.441 493 A N 0.848 123.777 122.820 0.182 0.000 2.067 493 A HA 0.127 4.454 4.320 0.012 0.000 0.217 493 A C 1.217 178.895 177.584 0.158 0.000 1.156 493 A CA 0.940 53.074 52.037 0.161 0.000 0.683 493 A CB -0.618 18.438 19.000 0.094 0.000 0.808 493 A HN 0.564 nan 8.150 nan 0.000 0.455 494 N N 0.267 119.075 118.700 0.180 0.000 2.716 494 N HA -0.181 4.566 4.740 0.012 0.000 0.250 494 N C -0.511 175.047 175.510 0.081 0.000 1.033 494 N CA 1.024 54.156 53.050 0.137 0.000 0.727 494 N CB -1.284 37.279 38.487 0.127 0.000 0.950 494 N HN 0.796 nan 8.380 nan 0.000 0.541 495 D N -1.553 118.889 120.400 0.070 0.000 2.447 495 D HA 0.498 5.145 4.640 0.012 0.000 0.265 495 D C 1.474 177.798 176.300 0.040 0.000 1.250 495 D CA 0.053 54.081 54.000 0.048 0.000 1.046 495 D CB -0.057 40.767 40.800 0.041 0.000 1.095 495 D HN 0.106 nan 8.370 nan 0.000 0.555 496 A N -0.618 122.220 122.820 0.030 0.000 1.940 496 A HA -0.255 4.072 4.320 0.012 0.000 0.219 496 A C 2.128 179.728 177.584 0.025 0.000 1.176 496 A CA 1.840 53.892 52.037 0.025 0.000 0.631 496 A CB -0.946 18.064 19.000 0.018 0.000 0.814 496 A HN 0.660 nan 8.150 nan 0.000 0.446 497 Q N -0.567 119.247 119.800 0.023 0.000 2.123 497 Q HA -0.147 4.200 4.340 0.012 0.000 0.199 497 Q C 1.479 177.496 176.000 0.029 0.000 0.966 497 Q CA 1.281 57.096 55.803 0.019 0.000 0.845 497 Q CB -0.172 28.574 28.738 0.012 0.000 0.907 497 Q HN 0.606 nan 8.270 nan 0.000 0.439 498 D N 0.121 120.545 120.400 0.038 0.000 2.104 498 D HA -0.143 4.504 4.640 0.012 0.000 0.194 498 D C 1.988 178.323 176.300 0.058 0.000 0.994 498 D CA 1.112 55.143 54.000 0.051 0.000 0.830 498 D CB -0.216 40.623 40.800 0.065 0.000 0.959 498 D HN 0.061 nan 8.370 nan 0.000 0.452 499 V N 1.457 121.404 119.914 0.055 0.000 2.358 499 V HA -0.203 3.924 4.120 0.012 0.000 0.246 499 V C 2.539 178.667 176.094 0.056 0.000 1.047 499 V CA 1.691 64.025 62.300 0.056 0.000 1.035 499 V CB -0.789 31.061 31.823 0.045 0.000 0.658 499 V HN 0.182 nan 8.190 nan 0.000 0.452 500 A N -0.174 122.675 122.820 0.048 0.000 1.933 500 A HA -0.189 4.138 4.320 0.012 0.000 0.218 500 A C 2.157 179.788 177.584 0.079 0.000 1.175 500 A CA 2.029 54.097 52.037 0.052 0.000 0.628 500 A CB -0.520 18.497 19.000 0.028 0.000 0.814 500 A HN 0.454 nan 8.150 nan 0.000 0.444 501 L N -0.199 121.066 121.223 0.070 0.000 2.017 501 L HA -0.089 4.258 4.340 0.012 0.000 0.208 501 L C 2.298 179.246 176.870 0.131 0.000 1.073 501 L CA 1.698 56.598 54.840 0.101 0.000 0.745 501 L CB -0.535 41.564 42.059 0.067 0.000 0.894 501 L HN 0.398 nan 8.230 nan 0.000 0.432 502 L N -0.368 120.912 121.223 0.094 0.000 2.042 502 L HA -0.263 4.084 4.340 0.012 0.000 0.210 502 L C 2.679 179.597 176.870 0.079 0.000 1.076 502 L CA 1.874 56.764 54.840 0.083 0.000 0.749 502 L CB -0.702 41.403 42.059 0.075 0.000 0.893 502 L HN 0.348 nan 8.230 nan 0.000 0.432 503 K N -0.401 120.049 120.400 0.083 0.000 2.057 503 K HA -0.273 4.054 4.320 0.012 0.000 0.207 503 K C 2.248 178.900 176.600 0.086 0.000 1.049 503 K CA 1.769 58.100 56.287 0.073 0.000 0.931 503 K CB -0.155 32.386 32.500 0.068 0.000 0.714 503 K HN 0.306 nan 8.250 nan 0.000 0.440 504 H N 0.486 119.575 119.070 0.032 0.000 2.387 504 H HA -0.058 4.505 4.556 0.011 0.000 0.299 504 H C 1.541 176.895 175.328 0.043 0.000 1.099 504 H CA 1.867 57.936 56.048 0.035 0.000 1.315 504 H CB -0.050 29.733 29.762 0.034 0.000 1.380 504 H HN 0.179 nan 8.280 nan 0.000 0.513 505 L N -0.085 121.112 121.223 -0.043 0.000 2.591 505 L HA 0.010 4.357 4.340 0.012 0.000 0.228 505 L C 0.741 177.579 176.870 -0.052 0.000 1.133 505 L CA 0.346 55.139 54.840 -0.078 0.000 0.880 505 L CB -0.236 41.856 42.059 0.056 0.000 1.033 505 L HN 0.390 nan 8.230 nan 0.000 0.450 506 N N 0.815 119.497 118.700 -0.030 0.000 2.725 506 N HA -0.172 4.575 4.740 0.012 0.000 0.251 506 N C -0.599 174.916 175.510 0.008 0.000 1.031 506 N CA 0.254 53.298 53.050 -0.010 0.000 0.720 506 N CB -1.082 37.389 38.487 -0.027 0.000 0.930 506 N HN -0.001 nan 8.380 nan 0.000 0.543 507 V N 1.875 121.804 119.914 0.025 0.000 2.546 507 V HA 0.152 4.279 4.120 0.012 0.000 0.284 507 V C 1.460 177.580 176.094 0.042 0.000 1.050 507 V CA -0.544 61.778 62.300 0.036 0.000 0.981 507 V CB 1.599 33.449 31.823 0.046 0.000 0.990 507 V HN 0.174 nan 8.190 nan 0.000 0.474 508 L N 3.554 124.804 121.223 0.044 0.000 2.515 508 L HA 0.509 4.856 4.340 0.012 0.000 0.223 508 L C 0.910 177.814 176.870 0.056 0.000 1.079 508 L CA 1.004 55.870 54.840 0.044 0.000 0.857 508 L CB -0.893 41.189 42.059 0.038 0.000 1.050 508 L HN 0.857 nan 8.230 nan 0.000 0.476 509 G N -0.743 108.099 108.800 0.070 0.000 2.356 509 G HA2 0.445 4.412 3.960 0.012 0.000 0.294 509 G HA3 0.445 4.412 3.960 0.012 0.000 0.294 509 G C -2.171 172.789 174.900 0.101 0.000 1.423 509 G CA -0.557 44.599 45.100 0.094 0.000 0.806 509 G HN -0.169 nan 8.290 nan 0.000 0.527 510 L N 1.602 122.903 121.223 0.131 0.000 2.334 510 L HA 0.698 5.045 4.340 0.012 0.000 0.272 510 L C -1.656 175.283 176.870 0.114 0.000 1.020 510 L CA -1.723 53.175 54.840 0.097 0.000 0.812 510 L CB 1.586 43.674 42.059 0.048 0.000 1.264 510 L HN 0.452 nan 8.230 nan 0.000 0.439 511 P HA 0.360 nan 4.420 nan 0.000 0.277 511 P C -1.149 176.196 177.300 0.075 0.000 1.240 511 P CA -0.345 62.811 63.100 0.093 0.000 0.798 511 P CB 1.077 32.903 31.700 0.211 0.000 0.979 512 T N 2.084 116.653 114.554 0.025 0.000 2.952 512 T HA 0.562 4.919 4.350 0.012 0.000 0.305 512 T C -0.236 174.448 174.700 -0.026 0.000 1.064 512 T CA -0.347 61.767 62.100 0.023 0.000 1.008 512 T CB 0.748 69.635 68.868 0.033 0.000 1.078 512 T HN 0.240 nan 8.240 nan 0.000 0.459 513 I N 3.414 123.969 120.570 -0.024 0.000 2.466 513 I HA 0.459 4.636 4.170 0.012 0.000 0.289 513 I C -1.182 174.860 176.117 -0.126 0.000 1.026 513 I CA -0.939 60.302 61.300 -0.099 0.000 1.078 513 I CB 1.671 39.624 38.000 -0.079 0.000 1.249 513 I HN 0.259 nan 8.210 nan 0.000 0.429 514 L N 6.214 127.291 121.223 -0.244 0.000 2.331 514 L HA 0.581 4.928 4.340 0.012 0.000 0.275 514 L C -0.918 175.643 176.870 -0.516 0.000 1.022 514 L CA -0.088 54.603 54.840 -0.248 0.000 0.812 514 L CB 1.278 43.215 42.059 -0.203 0.000 1.257 514 L HN 0.281 nan 8.230 nan 0.000 0.435 515 F N 2.142 121.996 119.950 -0.160 0.000 2.529 515 F HA 0.589 5.122 4.527 0.011 0.000 0.320 515 F C -0.626 175.026 175.800 -0.247 0.000 1.118 515 F CA -0.450 57.519 58.000 -0.051 0.000 0.915 515 F CB 1.436 40.457 39.000 0.035 0.000 1.161 515 F HN 0.101 nan 8.300 nan 0.000 0.445 516 F N 1.371 121.461 119.950 0.233 0.000 2.495 516 F HA 0.382 4.916 4.527 0.011 0.000 0.327 516 F C 0.157 176.070 175.800 0.188 0.000 1.103 516 F CA -1.244 56.852 58.000 0.160 0.000 0.949 516 F CB 1.153 40.200 39.000 0.077 0.000 1.142 516 F HN 0.441 nan 8.300 nan 0.000 0.457 517 D N 0.534 121.154 120.400 0.367 0.000 2.414 517 D HA 0.220 4.867 4.640 0.012 0.000 0.259 517 D C 1.445 177.870 176.300 0.209 0.000 1.269 517 D CA -0.471 53.693 54.000 0.274 0.000 1.028 517 D CB 0.247 41.237 40.800 0.317 0.000 1.093 517 D HN 0.620 nan 8.370 nan 0.000 0.545 518 G N -1.480 107.415 108.800 0.158 0.000 2.625 518 G HA2 -0.183 3.784 3.960 0.012 0.000 0.214 518 G HA3 -0.183 3.784 3.960 0.012 0.000 0.214 518 G C 0.947 175.899 174.900 0.087 0.000 1.132 518 G CA 0.266 45.431 45.100 0.107 0.000 0.782 518 G HN 0.329 nan 8.290 nan 0.000 0.538 519 Q N -0.536 119.329 119.800 0.108 0.000 2.319 519 Q HA 0.194 4.541 4.340 0.012 0.000 0.202 519 Q C 1.718 177.766 176.000 0.080 0.000 0.896 519 Q CA 0.594 56.443 55.803 0.076 0.000 0.942 519 Q CB 0.782 29.563 28.738 0.071 0.000 1.083 519 Q HN 0.512 nan 8.270 nan 0.000 0.510 520 G N 1.581 110.453 108.800 0.120 0.000 2.175 520 G HA2 -0.300 3.667 3.960 0.012 0.000 0.244 520 G HA3 -0.300 3.667 3.960 0.012 0.000 0.244 520 G C 0.123 175.159 174.900 0.226 0.000 0.982 520 G CA 0.375 45.551 45.100 0.127 0.000 0.641 520 G HN 0.368 nan 8.290 nan 0.000 0.527 521 Q N 0.816 120.715 119.800 0.165 0.000 2.267 521 Q HA 0.538 4.885 4.340 0.012 0.000 0.255 521 Q C 0.266 176.199 176.000 -0.111 0.000 0.923 521 Q CA -0.488 55.330 55.803 0.024 0.000 0.925 521 Q CB 0.594 29.273 28.738 -0.098 0.000 1.195 521 Q HN 0.371 nan 8.270 nan 0.000 0.417 522 E N 2.952 123.045 120.200 -0.180 0.000 2.338 522 E HA 0.034 4.391 4.350 0.012 0.000 0.272 522 E C -0.978 175.286 176.600 -0.560 0.000 1.029 522 E CA -0.230 55.875 56.400 -0.492 0.000 0.872 522 E CB 0.543 29.901 29.700 -0.569 0.000 1.015 522 E HN 0.675 nan 8.360 nan 0.000 0.417 523 H N 5.407 124.404 119.070 -0.122 0.000 2.673 523 H HA 0.182 4.745 4.556 0.012 0.000 0.293 523 H C -1.822 173.481 175.328 -0.042 0.000 1.065 523 H CA -2.015 54.000 56.048 -0.056 0.000 1.236 523 H CB 1.353 31.091 29.762 -0.040 0.000 1.389 523 H HN 0.371 nan 8.280 nan 0.000 0.481 524 P HA -0.179 nan 4.420 nan 0.000 0.220 524 P C 1.775 179.119 177.300 0.073 0.000 1.148 524 P CA 0.975 64.090 63.100 0.025 0.000 0.803 524 P CB 0.379 32.082 31.700 0.005 0.000 0.782 525 Q N -0.330 119.516 119.800 0.076 0.000 2.364 525 Q HA -0.077 4.270 4.340 0.012 0.000 0.209 525 Q C 1.640 177.705 176.000 0.108 0.000 0.977 525 Q CA 1.842 57.688 55.803 0.072 0.000 0.885 525 Q CB -1.122 27.637 28.738 0.034 0.000 0.941 525 Q HN 0.186 nan 8.270 nan 0.000 0.464 526 A N 1.102 123.999 122.820 0.128 0.000 2.208 526 A HA 0.064 4.391 4.320 0.012 0.000 0.209 526 A C 0.823 178.687 177.584 0.466 0.000 1.161 526 A CA -0.310 51.842 52.037 0.192 0.000 0.782 526 A CB -0.140 18.887 19.000 0.045 0.000 0.816 526 A HN 0.213 nan 8.150 nan 0.000 0.477 527 R N -0.143 120.539 120.500 0.303 0.000 2.585 527 R HA 0.276 4.623 4.340 0.012 0.000 0.275 527 R C -0.946 175.491 176.300 0.228 0.000 1.018 527 R CA 0.044 56.303 56.100 0.265 0.000 1.072 527 R CB 0.551 30.928 30.300 0.129 0.000 0.953 527 R HN 0.107 nan 8.270 nan 0.000 0.419 528 V N 2.692 122.733 119.914 0.211 0.000 2.398 528 V HA 0.183 4.310 4.120 0.012 0.000 0.286 528 V C 0.869 177.036 176.094 0.121 0.000 1.026 528 V CA -0.252 62.118 62.300 0.117 0.000 0.868 528 V CB 1.574 33.501 31.823 0.172 0.000 0.982 528 V HN 1.022 nan 8.190 nan 0.000 0.443 529 T N 0.055 114.680 114.554 0.119 0.000 3.231 529 T HA 0.521 4.878 4.350 0.012 0.000 0.292 529 T C 0.368 175.153 174.700 0.142 0.000 1.001 529 T CA 0.268 62.438 62.100 0.117 0.000 0.920 529 T CB 0.444 69.366 68.868 0.089 0.000 1.140 529 T HN 0.929 nan 8.240 nan 0.000 0.525 530 G N 0.678 109.587 108.800 0.182 0.000 2.682 530 G HA2 0.543 4.510 3.960 0.012 0.000 0.290 530 G HA3 0.543 4.510 3.960 0.012 0.000 0.290 530 G C -1.504 173.542 174.900 0.243 0.000 1.425 530 G CA -1.090 44.127 45.100 0.194 0.000 0.807 530 G HN 0.207 nan 8.290 nan 0.000 0.482 531 F N 0.710 120.646 119.950 -0.024 0.000 2.602 531 F HA 0.580 5.112 4.527 0.009 0.000 0.367 531 F C 0.392 176.011 175.800 -0.301 0.000 1.126 531 F CA 0.273 58.034 58.000 -0.398 0.000 1.321 531 F CB 0.424 39.202 39.000 -0.370 0.000 1.094 531 F HN 0.198 nan 8.300 nan 0.000 0.594 532 M N 5.616 124.267 119.600 -1.581 0.000 2.393 532 M HA 0.220 4.707 4.480 0.012 0.000 0.299 532 M C -0.839 174.542 176.300 -1.532 0.000 1.103 532 M CA -1.126 53.551 55.300 -1.038 0.000 0.910 532 M CB 1.964 34.450 32.600 -0.190 0.000 1.659 532 M HN 0.633 nan 8.290 nan 0.000 0.445 533 D N 1.956 121.842 120.400 -0.858 0.000 2.393 533 D HA 0.320 4.967 4.640 0.012 0.000 0.246 533 D C 0.945 177.189 176.300 -0.093 0.000 1.275 533 D CA -0.312 53.469 54.000 -0.365 0.000 0.979 533 D CB 0.520 41.287 40.800 -0.056 0.000 1.101 533 D HN 0.613 nan 8.370 nan 0.000 0.505 534 A N -0.473 122.378 122.820 0.051 0.000 1.877 534 A HA -0.231 4.096 4.320 0.012 0.000 0.216 534 A C 2.050 179.729 177.584 0.158 0.000 1.186 534 A CA 2.028 54.160 52.037 0.158 0.000 0.620 534 A CB -1.081 18.016 19.000 0.163 0.000 0.822 534 A HN 0.809 nan 8.150 nan 0.000 0.443 535 E N -0.750 119.507 120.200 0.096 0.000 2.051 535 E HA -0.169 4.188 4.350 0.012 0.000 0.192 535 E C 1.938 178.586 176.600 0.081 0.000 0.991 535 E CA 1.734 58.180 56.400 0.077 0.000 0.799 535 E CB -0.205 29.524 29.700 0.048 0.000 0.748 535 E HN 0.530 nan 8.360 nan 0.000 0.449 536 T N 0.490 115.085 114.554 0.069 0.000 2.777 536 T HA -0.133 4.224 4.350 0.012 0.000 0.266 536 T C 1.386 176.183 174.700 0.162 0.000 1.040 536 T CA 1.174 63.319 62.100 0.075 0.000 1.141 536 T CB -0.439 68.438 68.868 0.015 0.000 0.868 536 T HN 0.218 nan 8.240 nan 0.000 0.444 537 F N 1.663 121.633 119.950 0.034 0.000 2.134 537 F HA -0.050 4.482 4.527 0.009 0.000 0.299 537 F C 2.717 178.613 175.800 0.160 0.000 1.097 537 F CA 1.105 59.184 58.000 0.132 0.000 1.264 537 F CB -0.640 38.476 39.000 0.192 0.000 1.001 537 F HN 0.058 nan 8.300 nan 0.000 0.479 538 S N -0.236 115.552 115.700 0.146 0.000 2.368 538 S HA -0.155 4.322 4.470 0.012 0.000 0.225 538 S C 2.307 176.885 174.600 -0.037 0.000 1.030 538 S CA 1.126 59.340 58.200 0.023 0.000 0.999 538 S CB -0.724 62.523 63.200 0.080 0.000 0.844 538 S HN 0.490 nan 8.310 nan 0.000 0.459 539 A N 0.176 122.999 122.820 0.006 0.000 1.902 539 A HA -0.135 4.192 4.320 0.012 0.000 0.217 539 A C 1.870 179.420 177.584 -0.058 0.000 1.181 539 A CA 2.128 54.154 52.037 -0.018 0.000 0.623 539 A CB -1.209 17.798 19.000 0.012 0.000 0.818 539 A HN 0.778 nan 8.150 nan 0.000 0.443 540 H N -0.132 118.852 119.070 -0.143 0.000 2.353 540 H HA -0.024 4.538 4.556 0.011 0.000 0.300 540 H C 1.754 176.870 175.328 -0.354 0.000 1.090 540 H CA 1.955 57.876 56.048 -0.212 0.000 1.327 540 H CB -0.202 29.459 29.762 -0.168 0.000 1.383 540 H HN 0.378 nan 8.280 nan 0.000 0.508 541 L N -0.206 120.794 121.223 -0.373 0.000 2.046 541 L HA -0.152 4.195 4.340 0.012 0.000 0.208 541 L C 2.793 179.471 176.870 -0.319 0.000 1.077 541 L CA 1.581 56.156 54.840 -0.443 0.000 0.747 541 L CB -0.421 41.430 42.059 -0.347 0.000 0.896 541 L HN 0.288 nan 8.230 nan 0.000 0.432 542 R N -0.006 120.364 120.500 -0.217 0.000 2.081 542 R HA -0.100 4.247 4.340 0.012 0.000 0.235 542 R C 0.422 176.607 176.300 -0.191 0.000 1.131 542 R CA 1.136 57.143 56.100 -0.154 0.000 0.960 542 R CB 0.079 30.318 30.300 -0.101 0.000 0.856 542 R HN 0.288 nan 8.270 nan 0.000 0.436 548 H N 1.371 120.573 119.070 0.221 0.000 2.504 548 H HA 0.235 4.798 4.556 0.013 0.000 0.322 548 H C -0.180 175.273 175.328 0.210 0.000 1.055 548 H CA -0.758 55.398 56.048 0.179 0.000 1.231 548 H CB 0.670 30.566 29.762 0.224 0.000 1.417 548 H HN 0.707 nan 8.280 nan 0.000 0.472 549 H N 2.073 121.201 119.070 0.097 0.000 2.692 549 H HA -0.214 4.349 4.556 0.011 0.000 0.316 549 H C -0.361 174.767 175.328 -0.334 0.000 1.176 549 H CA 0.757 56.726 56.048 -0.132 0.000 1.142 549 H CB -1.441 28.292 29.762 -0.049 0.000 1.475 549 H HN 0.821 nan 8.280 nan 0.000 0.423 550 H N -2.446 116.517 119.070 -0.178 0.000 2.826 550 H HA -0.168 4.395 4.556 0.012 0.000 0.306 550 H C 0.226 175.375 175.328 -0.299 0.000 1.235 550 H CA 1.220 57.133 56.048 -0.225 0.000 1.150 550 H CB -1.819 27.820 29.762 -0.204 0.000 1.409 550 H HN 0.821 nan 8.280 nan 0.000 0.420 551 H N 0.000 119.205 119.070 0.225 0.000 2.539 551 H HA 0.000 4.563 4.556 0.012 0.000 0.296 551 H CA 0.000 56.162 56.048 0.190 0.000 1.023 551 H CB 0.000 29.875 29.762 0.188 0.000 1.292 551 H HN 0.000 nan 8.280 nan 0.000 0.496