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 1eqq_1_C DATA FIRST_RESID 401 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKATGEMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ MLGG 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 401 A HA 0.000 nan 4.320 nan 0.000 0.244 401 A C 0.000 177.587 177.584 0.005 0.000 1.274 401 A CA 0.000 52.039 52.037 0.004 0.000 0.836 401 A CB 0.000 19.002 19.000 0.004 0.000 0.831 402 S N -1.413 114.290 115.700 0.005 0.000 2.824 402 S HA 0.466 4.935 4.470 -0.003 0.000 0.216 402 S C -0.161 174.443 174.600 0.007 0.000 0.755 402 S CA 0.246 58.450 58.200 0.006 0.000 1.122 402 S CB -0.268 62.935 63.200 0.005 0.000 1.416 402 S HN 0.844 nan 8.310 nan 0.000 0.522 403 R N 0.565 121.070 120.500 0.007 0.000 2.982 403 R HA 0.849 5.188 4.340 -0.003 0.000 0.096 403 R C 0.246 176.552 176.300 0.009 0.000 0.536 403 R CA 0.709 56.814 56.100 0.008 0.000 0.329 403 R CB 0.179 30.483 30.300 0.008 0.000 0.440 403 R HN 1.057 nan 8.270 nan 0.000 0.319 404 G N -0.345 108.460 108.800 0.009 0.000 2.422 404 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.607 404 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.607 404 G C -1.747 173.159 174.900 0.010 0.000 1.270 404 G CA -0.491 44.614 45.100 0.009 0.000 0.992 404 G HN 0.524 nan 8.290 nan 0.000 0.499 405 V N 1.328 121.248 119.914 0.010 0.000 2.409 405 V HA 0.601 4.720 4.120 -0.003 0.000 0.290 405 V C -0.243 175.857 176.094 0.011 0.000 1.017 405 V CA -0.508 61.799 62.300 0.011 0.000 0.841 405 V CB 1.534 33.363 31.823 0.010 0.000 1.003 405 V HN 0.978 nan 8.190 nan 0.000 0.426 406 N N 4.530 123.238 118.700 0.013 0.000 2.626 406 N HA 0.392 5.130 4.740 -0.003 0.000 0.242 406 N C -0.901 174.616 175.510 0.012 0.000 1.005 406 N CA -0.422 52.636 53.050 0.014 0.000 0.905 406 N CB 1.100 39.597 38.487 0.018 0.000 1.128 406 N HN 0.720 nan 8.380 nan 0.000 0.512 407 K N 2.544 122.949 120.400 0.007 0.000 2.427 407 K HA 0.576 4.894 4.320 -0.003 0.000 0.252 407 K C -1.649 174.946 176.600 -0.009 0.000 0.931 407 K CA -0.730 55.557 56.287 0.001 0.000 0.793 407 K CB 1.481 33.984 32.500 0.004 0.000 1.211 407 K HN 0.179 nan 8.250 nan 0.000 0.426 408 V N 5.302 125.200 119.914 -0.026 0.000 2.604 408 V HA 0.530 4.648 4.120 -0.003 0.000 0.305 408 V C -0.402 175.633 176.094 -0.098 0.000 1.043 408 V CA -0.820 61.453 62.300 -0.046 0.000 0.888 408 V CB 1.665 33.465 31.823 -0.038 0.000 0.995 408 V HN 0.718 nan 8.190 nan 0.000 0.429 409 I N 5.319 125.823 120.570 -0.110 0.000 2.465 409 I HA 0.583 4.752 4.170 -0.003 0.000 0.291 409 I C -1.019 174.970 176.117 -0.214 0.000 1.014 409 I CA -0.471 60.723 61.300 -0.177 0.000 1.093 409 I CB 1.936 39.904 38.000 -0.053 0.000 1.267 409 I HN 0.362 nan 8.210 nan 0.000 0.431 410 L N 6.546 127.562 121.223 -0.345 0.000 2.445 410 L HA 0.635 4.974 4.340 -0.003 0.000 0.262 410 L C -1.165 175.570 176.870 -0.225 0.000 0.974 410 L CA -0.913 53.747 54.840 -0.300 0.000 0.822 410 L CB 2.668 44.500 42.059 -0.379 0.000 1.339 410 L HN 0.182 nan 8.230 nan 0.000 0.409 411 V N 1.499 121.348 119.914 -0.109 0.000 2.447 411 V HA 0.911 5.030 4.120 -0.003 0.000 0.292 411 V C 0.083 176.136 176.094 -0.068 0.000 1.021 411 V CA -0.186 62.114 62.300 -0.001 0.000 0.850 411 V CB 1.450 33.314 31.823 0.068 0.000 1.005 411 V HN 0.960 nan 8.190 nan 0.000 0.426 412 G N 3.921 112.684 108.800 -0.062 0.000 2.550 412 G HA2 0.441 4.400 3.960 -0.003 0.000 0.293 412 G HA3 0.441 4.400 3.960 -0.003 0.000 0.293 412 G C -1.688 173.190 174.900 -0.038 0.000 1.402 412 G CA -0.891 44.163 45.100 -0.076 0.000 0.784 412 G HN 0.574 nan 8.290 nan 0.000 0.482 413 N N -0.418 118.259 118.700 -0.039 0.000 2.399 413 N HA 0.514 5.253 4.740 -0.003 0.000 0.295 413 N C -0.836 174.704 175.510 0.051 0.000 1.048 413 N CA -0.726 52.326 53.050 0.004 0.000 0.886 413 N CB 2.268 40.757 38.487 0.003 0.000 1.185 413 N HN 0.190 nan 8.380 nan 0.000 0.487 414 L N 1.189 122.461 121.223 0.081 0.000 2.453 414 L HA 0.164 4.503 4.340 -0.003 0.000 0.272 414 L C 1.726 178.720 176.870 0.206 0.000 1.182 414 L CA 0.445 55.365 54.840 0.134 0.000 0.858 414 L CB 0.355 42.469 42.059 0.091 0.000 1.120 414 L HN 0.811 nan 8.230 nan 0.000 0.474 415 G N 2.271 111.294 108.800 0.372 0.000 2.985 415 G HA2 0.197 4.156 3.960 -0.003 0.000 0.209 415 G HA3 0.197 4.156 3.960 -0.003 0.000 0.209 415 G C 0.188 175.193 174.900 0.175 0.000 1.165 415 G CA 0.352 45.728 45.100 0.459 0.000 0.776 415 G HN 0.715 nan 8.290 nan 0.000 0.541 416 Q N -0.893 118.976 119.800 0.116 0.000 2.994 416 Q HA 0.011 4.349 4.340 -0.003 0.000 0.287 416 Q C -2.061 173.964 176.000 0.042 0.000 0.916 416 Q CA -1.014 54.821 55.803 0.053 0.000 0.806 416 Q CB -0.170 28.571 28.738 0.006 0.000 1.711 416 Q HN 0.012 nan 8.270 nan 0.000 0.477 417 D N 2.051 122.466 120.400 0.026 0.000 2.694 417 D HA 0.023 4.661 4.640 -0.003 0.000 0.223 417 D C -2.126 174.182 176.300 0.014 0.000 1.158 417 D CA 0.385 54.396 54.000 0.019 0.000 0.859 417 D CB 0.215 41.021 40.800 0.010 0.000 1.210 417 D HN 0.270 nan 8.370 nan 0.000 0.506 418 P HA 0.097 nan 4.420 nan 0.000 0.282 418 P C -0.270 177.027 177.300 -0.005 0.000 1.262 418 P CA -0.152 62.948 63.100 -0.000 0.000 0.773 418 P CB 0.485 32.181 31.700 -0.005 0.000 0.879 419 E N 3.777 123.970 120.200 -0.012 0.000 1.858 419 E HA 0.131 4.479 4.350 -0.003 0.000 0.267 419 E C -0.846 175.750 176.600 -0.007 0.000 1.215 419 E CA -0.314 56.080 56.400 -0.010 0.000 0.952 419 E CB 0.071 29.759 29.700 -0.020 0.000 1.058 419 E HN 0.148 nan 8.360 nan 0.000 0.407 420 V N 5.914 125.838 119.914 0.016 0.000 2.406 420 V HA 0.359 4.477 4.120 -0.003 0.000 0.272 420 V C 0.255 176.412 176.094 0.105 0.000 1.043 420 V CA -0.290 62.032 62.300 0.037 0.000 0.915 420 V CB 0.977 32.838 31.823 0.062 0.000 0.988 420 V HN 0.610 nan 8.190 nan 0.000 0.466 421 R N 3.488 124.043 120.500 0.092 0.000 2.795 421 R HA 0.593 4.931 4.340 -0.003 0.000 0.275 421 R C -1.857 174.557 176.300 0.190 0.000 0.981 421 R CA -0.862 55.343 56.100 0.174 0.000 0.917 421 R CB 2.139 32.490 30.300 0.085 0.000 1.202 421 R HN 0.544 nan 8.270 nan 0.000 0.469 422 Y N 2.168 122.473 120.300 0.009 0.000 2.478 422 Y HA 0.264 4.813 4.550 -0.003 0.000 0.329 422 Y C 0.335 176.244 175.900 0.015 0.000 0.967 422 Y CA -1.128 56.981 58.100 0.014 0.000 1.255 422 Y CB 1.017 39.480 38.460 0.005 0.000 1.103 422 Y HN 0.335 nan 8.280 nan 0.000 0.497 423 M N 4.069 123.737 119.600 0.113 0.000 2.189 423 M HA -0.114 4.364 4.480 -0.003 0.000 0.319 423 M C -0.957 175.387 176.300 0.073 0.000 0.991 423 M CA -0.798 54.547 55.300 0.075 0.000 1.000 423 M CB -0.190 32.435 32.600 0.041 0.000 1.542 423 M HN 0.387 nan 8.290 nan 0.000 0.442 424 P HA -0.251 nan 4.420 nan 0.000 0.230 424 P C -0.279 177.044 177.300 0.038 0.000 1.124 424 P CA 2.197 65.318 63.100 0.035 0.000 0.985 424 P CB -0.148 31.564 31.700 0.021 0.000 0.774 425 N N -2.899 115.823 118.700 0.037 0.000 2.725 425 N HA 0.451 5.189 4.740 -0.003 0.000 0.248 425 N C 0.294 175.831 175.510 0.044 0.000 1.402 425 N CA -0.066 53.007 53.050 0.038 0.000 0.766 425 N CB 1.216 39.716 38.487 0.022 0.000 1.223 425 N HN 0.286 nan 8.380 nan 0.000 0.515 426 G N 1.073 109.919 108.800 0.076 0.000 2.214 426 G HA2 -0.043 3.916 3.960 -0.003 0.000 0.200 426 G HA3 -0.043 3.916 3.960 -0.003 0.000 0.200 426 G C 0.068 175.007 174.900 0.066 0.000 1.126 426 G CA -0.417 44.728 45.100 0.075 0.000 1.284 426 G HN 0.651 nan 8.290 nan 0.000 0.493 427 G N 1.474 110.282 108.800 0.012 0.000 2.138 427 G HA2 0.520 4.478 3.960 -0.003 0.000 0.244 427 G HA3 0.520 4.478 3.960 -0.003 0.000 0.244 427 G C 0.635 175.500 174.900 -0.059 0.000 1.166 427 G CA 1.448 46.529 45.100 -0.032 0.000 0.902 427 G HN 1.852 nan 8.290 nan 0.000 0.460 428 A N 1.504 124.214 122.820 -0.183 0.000 2.246 428 A HA 0.756 5.074 4.320 -0.003 0.000 0.291 428 A C -0.190 177.381 177.584 -0.022 0.000 1.103 428 A CA -0.418 51.466 52.037 -0.256 0.000 0.844 428 A CB 1.357 19.945 19.000 -0.687 0.000 1.136 428 A HN 1.297 nan 8.150 nan 0.000 0.500 429 V N 0.261 120.161 119.914 -0.024 0.000 2.559 429 V HA 0.531 4.650 4.120 -0.003 0.000 0.289 429 V C 0.154 176.198 176.094 -0.083 0.000 1.036 429 V CA -0.253 62.061 62.300 0.022 0.000 0.887 429 V CB 0.868 32.778 31.823 0.145 0.000 1.022 429 V HN 1.283 nan 8.190 nan 0.000 0.442 430 A N 3.564 126.292 122.820 -0.154 0.000 2.316 430 A HA 0.787 5.106 4.320 -0.003 0.000 0.284 430 A C 0.085 177.583 177.584 -0.144 0.000 1.115 430 A CA -0.351 51.611 52.037 -0.125 0.000 0.812 430 A CB 0.324 19.255 19.000 -0.116 0.000 1.064 430 A HN 0.847 nan 8.150 nan 0.000 0.489 431 N N 1.096 119.743 118.700 -0.087 0.000 2.813 431 N HA 0.296 5.034 4.740 -0.003 0.000 0.282 431 N C -0.415 175.072 175.510 -0.039 0.000 1.748 431 N CA -0.253 52.752 53.050 -0.074 0.000 0.860 431 N CB 0.722 39.174 38.487 -0.057 0.000 1.204 431 N HN 0.736 nan 8.380 nan 0.000 0.490 432 I N -1.991 118.558 120.570 -0.035 0.000 2.581 432 I HA 0.495 4.664 4.170 -0.003 0.000 0.288 432 I C -0.407 175.734 176.117 0.040 0.000 1.047 432 I CA -0.050 61.252 61.300 0.004 0.000 1.374 432 I CB 1.223 39.225 38.000 0.004 0.000 1.423 432 I HN -0.021 nan 8.210 nan 0.000 0.549 433 T N 7.480 122.089 114.554 0.091 0.000 2.788 433 T HA 0.471 4.819 4.350 -0.003 0.000 0.296 433 T C 0.017 174.894 174.700 0.296 0.000 1.009 433 T CA -0.411 61.795 62.100 0.177 0.000 0.949 433 T CB 0.645 69.601 68.868 0.146 0.000 0.946 433 T HN 0.401 nan 8.240 nan 0.000 0.453 434 L N 2.436 123.813 121.223 0.256 0.000 2.421 434 L HA 0.759 5.097 4.340 -0.003 0.000 0.263 434 L C 0.340 177.316 176.870 0.177 0.000 1.122 434 L CA -0.809 54.141 54.840 0.183 0.000 0.804 434 L CB 0.993 43.076 42.059 0.040 0.000 1.150 434 L HN 0.634 nan 8.230 nan 0.000 0.457 435 A N 0.967 123.692 122.820 -0.157 0.000 2.385 435 A HA 0.610 4.928 4.320 -0.003 0.000 0.290 435 A C -0.295 177.067 177.584 -0.370 0.000 1.094 435 A CA -0.502 51.129 52.037 -0.676 0.000 0.729 435 A CB 1.267 19.327 19.000 -1.568 0.000 1.194 435 A HN 0.679 nan 8.150 nan 0.000 0.442 436 T N -0.418 114.007 114.554 -0.215 0.000 2.944 436 T HA 0.854 5.203 4.350 -0.003 0.000 0.284 436 T C 0.066 174.664 174.700 -0.169 0.000 1.010 436 T CA -0.568 61.462 62.100 -0.117 0.000 1.025 436 T CB 1.452 70.338 68.868 0.029 0.000 1.079 436 T HN 0.654 nan 8.240 nan 0.000 0.516 437 S N 0.432 116.068 115.700 -0.108 0.000 2.546 437 S HA 0.584 5.052 4.470 -0.003 0.000 0.274 437 S C -1.339 173.240 174.600 -0.035 0.000 1.121 437 S CA -1.046 57.104 58.200 -0.082 0.000 0.887 437 S CB 1.794 64.951 63.200 -0.072 0.000 1.094 437 S HN 0.821 nan 8.310 nan 0.000 0.474 438 E N 1.531 121.725 120.200 -0.009 0.000 2.317 438 E HA 0.402 4.750 4.350 -0.003 0.000 0.270 438 E C -0.847 175.820 176.600 0.112 0.000 0.899 438 E CA -0.405 55.995 56.400 0.000 0.000 0.814 438 E CB 1.868 31.518 29.700 -0.084 0.000 1.296 438 E HN 0.649 nan 8.360 nan 0.000 0.404 439 S N 2.462 118.288 115.700 0.211 0.000 2.745 439 S HA 0.805 5.274 4.470 -0.003 0.000 0.292 439 S C -0.608 174.386 174.600 0.657 0.000 1.127 439 S CA -0.575 57.905 58.200 0.468 0.000 1.007 439 S CB 1.091 64.430 63.200 0.231 0.000 1.165 439 S HN 0.698 nan 8.310 nan 0.000 0.544 440 W N -1.519 119.778 121.300 -0.006 0.000 3.399 440 W HA 0.465 5.123 4.660 -0.003 0.000 0.313 440 W C -1.494 175.024 176.519 -0.002 0.000 1.036 440 W CA -0.986 56.356 57.345 -0.004 0.000 1.028 440 W CB 0.475 29.933 29.460 -0.004 0.000 1.375 440 W HN 0.846 nan 8.180 nan 0.000 0.557 441 R N 2.458 122.869 120.500 -0.148 0.000 2.457 441 R HA 0.144 4.482 4.340 -0.003 0.000 0.284 441 R C -0.304 175.778 176.300 -0.362 0.000 1.024 441 R CA -0.560 55.366 56.100 -0.290 0.000 1.025 441 R CB 1.119 31.350 30.300 -0.114 0.000 1.063 441 R HN 0.604 nan 8.270 nan 0.000 0.493 442 D N 3.424 123.603 120.400 -0.367 0.000 2.343 442 D HA -0.021 4.618 4.640 -0.003 0.000 0.255 442 D C 0.547 176.801 176.300 -0.076 0.000 1.187 442 D CA -0.103 53.757 54.000 -0.232 0.000 0.875 442 D CB 1.031 41.707 40.800 -0.207 0.000 1.136 442 D HN 0.471 nan 8.370 nan 0.000 0.469 443 K N 2.810 123.214 120.400 0.007 0.000 2.589 443 K HA -0.128 4.191 4.320 -0.003 0.000 0.195 443 K C 0.693 177.298 176.600 0.008 0.000 1.042 443 K CA 0.608 56.912 56.287 0.029 0.000 0.940 443 K CB -0.092 32.446 32.500 0.064 0.000 0.776 443 K HN 0.374 nan 8.250 nan 0.000 0.487 444 A N 0.819 123.632 122.820 -0.012 0.000 1.703 444 A HA -0.033 4.286 4.320 -0.003 0.000 0.211 444 A C 2.107 179.674 177.584 -0.029 0.000 1.773 444 A CA 0.567 52.597 52.037 -0.013 0.000 1.186 444 A CB -0.369 18.630 19.000 -0.003 0.000 1.117 444 A HN 0.311 nan 8.150 nan 0.000 0.501 445 T N -2.724 111.803 114.554 -0.045 0.000 2.746 445 T HA 0.276 4.624 4.350 -0.003 0.000 0.267 445 T C 1.818 176.478 174.700 -0.068 0.000 1.039 445 T CA 2.247 64.313 62.100 -0.057 0.000 1.142 445 T CB -0.528 68.295 68.868 -0.075 0.000 0.866 445 T HN 2.156 nan 8.240 nan 0.000 0.444 446 G N 0.950 109.695 108.800 -0.091 0.000 2.175 446 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.244 446 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.244 446 G C -0.140 174.686 174.900 -0.123 0.000 0.982 446 G CA 0.175 45.220 45.100 -0.091 0.000 0.641 446 G HN 0.728 nan 8.290 nan 0.000 0.527 447 E N -0.464 119.644 120.200 -0.153 0.000 2.398 447 E HA 0.380 4.729 4.350 -0.003 0.000 0.263 447 E C 0.623 177.070 176.600 -0.256 0.000 1.046 447 E CA -0.263 56.032 56.400 -0.174 0.000 0.908 447 E CB 0.456 30.053 29.700 -0.171 0.000 0.963 447 E HN 0.137 nan 8.360 nan 0.000 0.431 448 M N 3.441 122.916 119.600 -0.208 0.000 3.652 448 M HA 0.071 4.550 4.480 -0.003 0.000 0.208 448 M C -0.787 175.352 176.300 -0.269 0.000 1.307 448 M CA 0.040 55.210 55.300 -0.217 0.000 1.524 448 M CB -0.757 31.779 32.600 -0.107 0.000 1.067 448 M HN 0.192 nan 8.290 nan 0.000 0.590 449 K N 1.239 121.328 120.400 -0.518 0.000 2.397 449 K HA 0.087 4.406 4.320 -0.003 0.000 0.265 449 K C 0.233 176.676 176.600 -0.262 0.000 0.982 449 K CA 0.165 56.123 56.287 -0.548 0.000 0.931 449 K CB 0.477 32.389 32.500 -0.980 0.000 0.943 449 K HN 0.346 nan 8.250 nan 0.000 0.501 450 E N 2.533 122.839 120.200 0.177 0.000 2.307 450 E HA 0.043 4.391 4.350 -0.003 0.000 0.280 450 E C -1.679 175.134 176.600 0.355 0.000 0.900 450 E CA -0.531 56.119 56.400 0.416 0.000 0.790 450 E CB 1.637 31.444 29.700 0.177 0.000 1.261 450 E HN 0.633 nan 8.360 nan 0.000 0.405 451 Q N 2.369 122.355 119.800 0.309 0.000 2.245 451 Q HA 0.536 4.874 4.340 -0.003 0.000 0.256 451 Q C -1.035 174.980 176.000 0.024 0.000 0.942 451 Q CA -0.448 55.426 55.803 0.119 0.000 0.896 451 Q CB 1.336 30.072 28.738 -0.003 0.000 1.272 451 Q HN 0.658 nan 8.270 nan 0.000 0.442 452 T N 0.330 114.879 114.554 -0.009 0.000 2.949 452 T HA 0.345 4.694 4.350 -0.003 0.000 0.300 452 T C -0.566 174.010 174.700 -0.207 0.000 0.988 452 T CA -1.001 61.019 62.100 -0.133 0.000 0.993 452 T CB 1.449 70.195 68.868 -0.203 0.000 0.984 452 T HN 0.425 nan 8.240 nan 0.000 0.442 453 E N 2.194 122.265 120.200 -0.216 0.000 2.373 453 E HA 0.203 4.552 4.350 -0.003 0.000 0.267 453 E C -1.116 175.245 176.600 -0.399 0.000 1.032 453 E CA -0.199 56.047 56.400 -0.257 0.000 0.889 453 E CB 0.863 30.381 29.700 -0.305 0.000 0.984 453 E HN 0.740 nan 8.360 nan 0.000 0.425 454 W N 2.222 123.375 121.300 -0.246 0.000 2.336 454 W HA 0.188 4.847 4.660 -0.002 0.000 0.315 454 W C -0.176 176.199 176.519 -0.241 0.000 1.016 454 W CA -0.610 56.656 57.345 -0.132 0.000 1.318 454 W CB 0.683 30.098 29.460 -0.073 0.000 1.247 454 W HN 0.428 nan 8.180 nan 0.000 0.414 455 H N 1.654 120.812 119.070 0.147 0.000 2.481 455 H HA 0.464 5.019 4.556 -0.002 0.000 0.339 455 H C 0.164 175.544 175.328 0.087 0.000 1.131 455 H CA -0.686 55.405 56.048 0.071 0.000 1.301 455 H CB 1.029 30.795 29.762 0.005 0.000 1.476 455 H HN 0.098 nan 8.280 nan 0.000 0.529 456 R N 2.707 123.291 120.500 0.140 0.000 2.346 456 R HA 0.265 4.603 4.340 -0.003 0.000 0.309 456 R C -0.807 175.525 176.300 0.054 0.000 1.119 456 R CA -0.494 55.657 56.100 0.085 0.000 1.112 456 R CB 0.492 30.823 30.300 0.051 0.000 1.132 456 R HN 0.317 nan 8.270 nan 0.000 0.538 457 V N 2.243 122.178 119.914 0.036 0.000 2.953 457 V HA 0.302 4.420 4.120 -0.003 0.000 0.304 457 V C 0.499 176.541 176.094 -0.086 0.000 1.073 457 V CA -0.547 61.737 62.300 -0.026 0.000 1.064 457 V CB 1.906 33.704 31.823 -0.042 0.000 1.047 457 V HN 0.299 nan 8.190 nan 0.000 0.478 458 V N 4.368 124.183 119.914 -0.164 0.000 2.524 458 V HA 0.428 4.546 4.120 -0.003 0.000 0.297 458 V C -0.393 175.390 176.094 -0.519 0.000 1.035 458 V CA -0.319 61.785 62.300 -0.327 0.000 0.867 458 V CB 1.479 33.102 31.823 -0.335 0.000 1.004 458 V HN 0.619 nan 8.190 nan 0.000 0.426 459 L N 4.556 125.477 121.223 -0.503 0.000 2.387 459 L HA 0.745 5.083 4.340 -0.003 0.000 0.266 459 L C -0.781 175.701 176.870 -0.647 0.000 1.059 459 L CA -0.336 54.241 54.840 -0.438 0.000 0.801 459 L CB 1.374 43.312 42.059 -0.202 0.000 1.223 459 L HN 0.410 nan 8.230 nan 0.000 0.456 460 F N -1.087 118.839 119.950 -0.040 0.000 2.692 460 F HA 0.689 5.215 4.527 -0.003 0.000 0.320 460 F C 0.918 176.682 175.800 -0.059 0.000 1.123 460 F CA -0.215 57.754 58.000 -0.052 0.000 0.961 460 F CB 0.794 39.771 39.000 -0.037 0.000 1.383 460 F HN 0.645 nan 8.300 nan 0.000 0.483 461 G N 1.348 110.249 108.800 0.168 0.000 2.602 461 G HA2 -0.410 3.549 3.960 -0.003 0.000 0.317 461 G HA3 -0.410 3.549 3.960 -0.003 0.000 0.317 461 G C 1.265 176.169 174.900 0.007 0.000 1.327 461 G CA 0.947 46.076 45.100 0.049 0.000 0.971 461 G HN 0.938 nan 8.290 nan 0.000 0.540 462 K N -0.856 119.551 120.400 0.011 0.000 2.015 462 K HA -0.179 4.139 4.320 -0.003 0.000 0.220 462 K C 2.778 179.379 176.600 0.002 0.000 1.055 462 K CA 2.350 58.641 56.287 0.006 0.000 0.951 462 K CB -0.393 32.121 32.500 0.023 0.000 0.725 462 K HN 0.322 nan 8.250 nan 0.000 0.449 463 L N 0.715 121.948 121.223 0.016 0.000 2.034 463 L HA -0.267 4.071 4.340 -0.003 0.000 0.217 463 L C 2.704 179.559 176.870 -0.025 0.000 1.077 463 L CA 2.229 57.073 54.840 0.007 0.000 0.769 463 L CB -1.968 40.095 42.059 0.007 0.000 0.890 463 L HN 0.445 nan 8.230 nan 0.000 0.435 464 A N -0.204 122.590 122.820 -0.044 0.000 1.869 464 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 464 A C 2.207 179.734 177.584 -0.095 0.000 1.203 464 A CA 2.093 54.078 52.037 -0.087 0.000 0.638 464 A CB -0.623 18.321 19.000 -0.094 0.000 0.831 464 A HN 0.571 nan 8.150 nan 0.000 0.450 465 E N -0.439 119.699 120.200 -0.104 0.000 2.038 465 E HA -0.156 4.193 4.350 -0.003 0.000 0.195 465 E C 2.065 178.617 176.600 -0.080 0.000 1.000 465 E CA 1.464 57.803 56.400 -0.102 0.000 0.803 465 E CB -0.547 29.105 29.700 -0.080 0.000 0.750 465 E HN 0.404 nan 8.360 nan 0.000 0.448 466 V N 1.986 121.881 119.914 -0.032 0.000 2.231 466 V HA -0.373 3.745 4.120 -0.003 0.000 0.250 466 V C 2.495 178.582 176.094 -0.013 0.000 1.058 466 V CA 2.161 64.471 62.300 0.017 0.000 1.022 466 V CB -1.136 30.735 31.823 0.079 0.000 0.640 466 V HN 0.376 nan 8.190 nan 0.000 0.445 467 A N -0.423 122.391 122.820 -0.009 0.000 1.884 467 A HA -0.350 3.969 4.320 -0.003 0.000 0.219 467 A C 2.572 180.131 177.584 -0.041 0.000 1.197 467 A CA 2.957 54.989 52.037 -0.009 0.000 0.637 467 A CB -1.162 17.821 19.000 -0.027 0.000 0.827 467 A HN 0.542 nan 8.150 nan 0.000 0.450 468 S N -0.477 115.181 115.700 -0.070 0.000 2.359 468 S HA -0.217 4.251 4.470 -0.003 0.000 0.224 468 S C 1.884 176.392 174.600 -0.153 0.000 1.035 468 S CA 1.804 59.959 58.200 -0.074 0.000 1.018 468 S CB -0.462 62.713 63.200 -0.041 0.000 0.876 468 S HN 0.679 nan 8.310 nan 0.000 0.448 469 E N -1.287 118.723 120.200 -0.318 0.000 2.208 469 E HA -0.069 4.279 4.350 -0.003 0.000 0.193 469 E C 0.790 176.904 176.600 -0.812 0.000 0.988 469 E CA 0.966 56.966 56.400 -0.666 0.000 0.828 469 E CB -0.019 29.035 29.700 -1.075 0.000 0.763 469 E HN 0.726 nan 8.360 nan 0.000 0.478 470 Y N -0.642 119.671 120.300 0.021 0.000 2.540 470 Y HA 0.282 4.831 4.550 -0.002 0.000 0.257 470 Y C 0.488 176.398 175.900 0.018 0.000 1.090 470 Y CA -0.380 57.731 58.100 0.018 0.000 1.242 470 Y CB 0.714 39.184 38.460 0.017 0.000 1.325 470 Y HN -0.151 nan 8.280 nan 0.000 0.544 471 L N 3.082 124.366 121.223 0.101 0.000 2.295 471 L HA 0.315 4.654 4.340 -0.003 0.000 0.288 471 L C 0.066 176.971 176.870 0.058 0.000 1.079 471 L CA -0.228 54.658 54.840 0.078 0.000 0.830 471 L CB 0.272 42.360 42.059 0.049 0.000 1.200 471 L HN 0.010 nan 8.230 nan 0.000 0.438 472 R N 2.547 123.087 120.500 0.066 0.000 2.553 472 R HA 0.328 4.667 4.340 -0.003 0.000 0.263 472 R C -0.035 176.296 176.300 0.051 0.000 1.066 472 R CA -0.873 55.259 56.100 0.053 0.000 1.135 472 R CB 0.955 31.289 30.300 0.056 0.000 1.148 472 R HN 0.418 nan 8.270 nan 0.000 0.558 473 K N -0.132 120.297 120.400 0.047 0.000 2.397 473 K HA 0.027 4.345 4.320 -0.003 0.000 0.265 473 K C 0.786 177.422 176.600 0.060 0.000 0.982 473 K CA 1.283 57.604 56.287 0.056 0.000 0.931 473 K CB 0.107 32.638 32.500 0.052 0.000 0.943 473 K HN 0.686 nan 8.250 nan 0.000 0.501 474 G N 1.215 110.059 108.800 0.073 0.000 2.302 474 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.263 474 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.263 474 G C 0.119 175.050 174.900 0.051 0.000 0.995 474 G CA 0.576 45.714 45.100 0.064 0.000 0.622 474 G HN 0.671 nan 8.290 nan 0.000 0.538 475 S N 0.153 115.884 115.700 0.052 0.000 2.560 475 S HA 0.345 4.813 4.470 -0.003 0.000 0.276 475 S C 0.342 174.965 174.600 0.039 0.000 1.350 475 S CA 0.534 58.762 58.200 0.046 0.000 1.024 475 S CB 1.271 64.503 63.200 0.053 0.000 0.864 475 S HN 0.631 nan 8.310 nan 0.000 0.536 476 Q N 1.602 121.422 119.800 0.034 0.000 2.341 476 Q HA 0.556 4.895 4.340 -0.003 0.000 0.268 476 Q C -1.008 175.013 176.000 0.036 0.000 1.013 476 Q CA -0.639 55.179 55.803 0.026 0.000 0.798 476 Q CB 0.971 29.721 28.738 0.019 0.000 1.253 476 Q HN 0.612 nan 8.270 nan 0.000 0.457 477 V N 1.291 121.224 119.914 0.032 0.000 3.046 477 V HA 0.621 4.740 4.120 -0.003 0.000 0.316 477 V C -1.460 174.674 176.094 0.066 0.000 1.104 477 V CA -1.006 61.325 62.300 0.051 0.000 1.006 477 V CB 1.660 33.500 31.823 0.029 0.000 1.058 477 V HN 0.760 nan 8.190 nan 0.000 0.440 478 Y N 3.054 123.335 120.300 -0.031 0.000 2.328 478 Y HA 0.798 5.347 4.550 -0.001 0.000 0.333 478 Y C -0.957 174.920 175.900 -0.038 0.000 0.958 478 Y CA -1.214 56.862 58.100 -0.040 0.000 1.167 478 Y CB 1.268 39.710 38.460 -0.030 0.000 1.151 478 Y HN 0.630 nan 8.280 nan 0.000 0.470 479 I N 5.550 125.736 120.570 -0.641 0.000 2.562 479 I HA 0.300 4.468 4.170 -0.003 0.000 0.301 479 I C 0.079 175.773 176.117 -0.706 0.000 1.003 479 I CA -0.648 60.350 61.300 -0.504 0.000 1.127 479 I CB 1.916 39.748 38.000 -0.280 0.000 1.304 479 I HN 0.757 nan 8.210 nan 0.000 0.446 480 E N 2.585 122.533 120.200 -0.419 0.000 3.157 480 E HA 0.311 4.659 4.350 -0.003 0.000 0.203 480 E C 0.585 177.112 176.600 -0.121 0.000 0.982 480 E CA -0.278 55.957 56.400 -0.275 0.000 1.217 480 E CB 0.894 30.528 29.700 -0.110 0.000 1.123 480 E HN 0.902 nan 8.360 nan 0.000 0.457 481 G N 0.912 109.641 108.800 -0.119 0.000 2.468 481 G HA2 0.138 4.096 3.960 -0.003 0.000 0.264 481 G HA3 0.138 4.096 3.960 -0.003 0.000 0.264 481 G C -0.108 174.774 174.900 -0.031 0.000 1.460 481 G CA -0.132 44.936 45.100 -0.053 0.000 1.060 481 G HN 0.275 nan 8.290 nan 0.000 0.543 482 Q N -1.609 118.190 119.800 -0.003 0.000 2.416 482 Q HA 0.576 4.915 4.340 -0.003 0.000 0.281 482 Q C -1.046 174.968 176.000 0.023 0.000 1.067 482 Q CA -0.998 54.811 55.803 0.010 0.000 0.809 482 Q CB 1.914 30.666 28.738 0.022 0.000 1.418 482 Q HN 0.355 nan 8.270 nan 0.000 0.411 483 L N 2.017 123.255 121.223 0.025 0.000 2.490 483 L HA 0.273 4.612 4.340 -0.003 0.000 0.274 483 L C 0.242 177.140 176.870 0.047 0.000 1.201 483 L CA 0.179 55.040 54.840 0.035 0.000 0.869 483 L CB 0.303 42.381 42.059 0.031 0.000 1.123 483 L HN 0.643 nan 8.230 nan 0.000 0.484 484 R N 2.513 123.049 120.500 0.060 0.000 2.921 484 R HA 0.203 4.542 4.340 -0.003 0.000 0.269 484 R C -1.334 175.021 176.300 0.092 0.000 1.696 484 R CA -0.379 55.765 56.100 0.073 0.000 1.161 484 R CB 1.132 31.483 30.300 0.084 0.000 1.337 484 R HN 0.603 nan 8.270 nan 0.000 0.496 485 T N 5.083 119.690 114.554 0.089 0.000 2.814 485 T HA 0.272 4.621 4.350 -0.003 0.000 0.297 485 T C 0.302 175.083 174.700 0.136 0.000 0.956 485 T CA -0.219 61.951 62.100 0.117 0.000 1.123 485 T CB 0.419 69.342 68.868 0.092 0.000 0.902 485 T HN 0.493 nan 8.240 nan 0.000 0.528 486 R N 2.120 122.737 120.500 0.195 0.000 2.534 486 R HA 0.517 4.855 4.340 -0.003 0.000 0.301 486 R C -0.679 175.791 176.300 0.283 0.000 0.961 486 R CA -1.113 55.108 56.100 0.201 0.000 0.871 486 R CB 1.553 31.963 30.300 0.183 0.000 1.170 486 R HN 0.382 nan 8.270 nan 0.000 0.446 487 K N 4.853 125.367 120.400 0.192 0.000 2.249 487 K HA 0.243 4.561 4.320 -0.003 0.000 0.280 487 K C -1.237 175.493 176.600 0.217 0.000 1.033 487 K CA -0.469 55.895 56.287 0.128 0.000 0.946 487 K CB 0.756 33.279 32.500 0.038 0.000 1.005 487 K HN 0.779 nan 8.250 nan 0.000 0.469 488 W N 1.665 122.948 121.300 -0.028 0.000 3.425 488 W HA 0.195 4.853 4.660 -0.003 0.000 0.318 488 W C -1.284 175.201 176.519 -0.056 0.000 1.201 488 W CA -0.876 56.438 57.345 -0.051 0.000 1.212 488 W CB -0.228 29.178 29.460 -0.089 0.000 1.355 488 W HN 0.540 nan 8.180 nan 0.000 0.515 489 T N 0.735 115.291 114.554 0.004 0.000 2.749 489 T HA 0.238 4.586 4.350 -0.003 0.000 0.295 489 T C 0.405 175.105 174.700 0.001 0.000 0.936 489 T CA -0.329 61.698 62.100 -0.121 0.000 1.060 489 T CB 1.407 70.248 68.868 -0.045 0.000 0.904 489 T HN 0.411 nan 8.240 nan 0.000 0.500 490 D N 2.666 122.960 120.400 -0.175 0.000 2.228 490 D HA -0.025 4.614 4.640 -0.003 0.000 0.259 490 D C 0.839 177.177 176.300 0.064 0.000 1.249 490 D CA -0.432 53.603 54.000 0.058 0.000 0.997 490 D CB 0.091 40.851 40.800 -0.067 0.000 1.151 490 D HN 0.455 nan 8.370 nan 0.000 0.536 491 Q N -1.232 118.610 119.800 0.070 0.000 2.294 491 Q HA 0.160 4.498 4.340 -0.003 0.000 0.222 491 Q C -0.405 175.602 176.000 0.012 0.000 0.903 491 Q CA 0.678 56.506 55.803 0.042 0.000 0.966 491 Q CB -0.687 28.075 28.738 0.041 0.000 1.091 491 Q HN 0.550 nan 8.270 nan 0.000 0.438 492 S N -5.079 110.616 115.700 -0.009 0.000 7.214 492 S HA 0.081 4.550 4.470 -0.003 0.000 0.053 492 S C 0.797 175.366 174.600 -0.051 0.000 1.473 492 S CA -0.368 57.818 58.200 -0.024 0.000 1.050 492 S CB -0.831 62.356 63.200 -0.021 0.000 1.190 492 S HN 0.342 nan 8.310 nan 0.000 0.542 493 G N 2.007 110.760 108.800 -0.078 0.000 2.588 493 G HA2 0.551 4.510 3.960 -0.003 0.000 0.281 493 G HA3 0.551 4.510 3.960 -0.003 0.000 0.281 493 G C -0.893 173.895 174.900 -0.186 0.000 1.236 493 G CA -0.544 44.489 45.100 -0.111 0.000 0.969 493 G HN 0.574 nan 8.290 nan 0.000 0.504 494 Q N 0.209 119.891 119.800 -0.197 0.000 2.274 494 Q HA 0.327 4.666 4.340 -0.003 0.000 0.256 494 Q C -1.235 174.524 176.000 -0.402 0.000 0.927 494 Q CA -0.348 55.290 55.803 -0.276 0.000 0.939 494 Q CB 1.586 30.220 28.738 -0.172 0.000 1.201 494 Q HN 0.357 nan 8.270 nan 0.000 0.426 495 D N 2.081 122.029 120.400 -0.752 0.000 2.433 495 D HA 0.420 5.059 4.640 -0.003 0.000 0.236 495 D C -0.667 175.144 176.300 -0.815 0.000 1.026 495 D CA -0.612 52.870 54.000 -0.865 0.000 0.884 495 D CB 1.384 41.332 40.800 -1.421 0.000 1.384 495 D HN 0.373 nan 8.370 nan 0.000 0.477 496 R N 1.296 121.676 120.500 -0.201 0.000 2.575 496 R HA 0.466 4.805 4.340 -0.003 0.000 0.293 496 R C -1.182 175.461 176.300 0.571 0.000 0.983 496 R CA -0.713 55.472 56.100 0.141 0.000 0.887 496 R CB 1.023 31.373 30.300 0.085 0.000 1.184 496 R HN 0.490 nan 8.270 nan 0.000 0.445 497 Y N 0.588 121.105 120.300 0.362 0.000 2.364 497 Y HA 0.273 4.821 4.550 -0.002 0.000 0.340 497 Y C 0.134 176.125 175.900 0.152 0.000 0.975 497 Y CA -1.042 57.218 58.100 0.266 0.000 1.089 497 Y CB 2.990 41.622 38.460 0.286 0.000 1.192 497 Y HN 0.455 nan 8.280 nan 0.000 0.454 498 T N 3.093 117.739 114.554 0.152 0.000 2.738 498 T HA 0.228 4.576 4.350 -0.003 0.000 0.298 498 T C -0.047 174.697 174.700 0.073 0.000 0.962 498 T CA -0.519 61.637 62.100 0.095 0.000 0.972 498 T CB 0.112 69.005 68.868 0.041 0.000 0.928 498 T HN 0.662 nan 8.240 nan 0.000 0.474 499 T N 1.004 115.613 114.554 0.093 0.000 2.912 499 T HA 0.510 4.858 4.350 -0.003 0.000 0.288 499 T C -0.385 174.346 174.700 0.051 0.000 1.030 499 T CA -1.146 60.996 62.100 0.070 0.000 1.020 499 T CB 1.532 70.445 68.868 0.075 0.000 1.056 499 T HN 0.179 nan 8.240 nan 0.000 0.480 500 E N 1.835 122.056 120.200 0.035 0.000 2.070 500 E HA 0.344 4.693 4.350 -0.003 0.000 0.282 500 E C -0.672 175.916 176.600 -0.020 0.000 1.104 500 E CA -0.222 56.184 56.400 0.011 0.000 0.876 500 E CB 1.025 30.728 29.700 0.005 0.000 1.055 500 E HN 0.492 nan 8.360 nan 0.000 0.401 501 V N 3.968 123.884 119.914 0.003 0.000 2.370 501 V HA 0.176 4.294 4.120 -0.003 0.000 0.279 501 V C 0.240 176.344 176.094 0.016 0.000 1.029 501 V CA -0.842 61.464 62.300 0.010 0.000 0.870 501 V CB 1.640 33.529 31.823 0.110 0.000 0.984 501 V HN 0.296 nan 8.190 nan 0.000 0.451 502 V N 5.438 125.335 119.914 -0.028 0.000 2.270 502 V HA 0.349 4.468 4.120 -0.003 0.000 0.263 502 V C -0.015 176.146 176.094 0.112 0.000 1.066 502 V CA -0.454 61.847 62.300 0.002 0.000 0.857 502 V CB 1.148 32.940 31.823 -0.053 0.000 1.099 502 V HN 0.573 nan 8.190 nan 0.000 0.476 503 V N 5.885 125.884 119.914 0.141 0.000 2.325 503 V HA 0.430 4.549 4.120 -0.003 0.000 0.280 503 V C 0.644 176.791 176.094 0.089 0.000 1.016 503 V CA 0.002 62.407 62.300 0.175 0.000 0.818 503 V CB 0.278 32.212 31.823 0.184 0.000 1.019 503 V HN 1.025 nan 8.190 nan 0.000 0.434 504 N N 3.126 121.873 118.700 0.077 0.000 3.401 504 N HA -0.306 4.433 4.740 -0.003 0.000 0.217 504 N C 1.086 176.621 175.510 0.042 0.000 0.158 504 N CA 2.108 55.188 53.050 0.050 0.000 3.479 504 N CB -1.401 37.107 38.487 0.035 0.000 1.108 504 N HN 0.539 nan 8.380 nan 0.000 0.294 505 V N 0.320 120.257 119.914 0.038 0.000 2.909 505 V HA -0.093 4.026 4.120 -0.003 0.000 0.265 505 V C 1.516 177.631 176.094 0.033 0.000 1.128 505 V CA 1.923 64.243 62.300 0.032 0.000 1.149 505 V CB -1.355 30.485 31.823 0.028 0.000 0.725 505 V HN 0.659 nan 8.190 nan 0.000 0.511 506 G N -1.795 107.025 108.800 0.034 0.000 3.247 506 G HA2 0.744 4.702 3.960 -0.003 0.000 0.226 506 G HA3 0.744 4.702 3.960 -0.003 0.000 0.226 506 G C -0.391 174.532 174.900 0.037 0.000 1.220 506 G CA -0.276 44.840 45.100 0.026 0.000 0.875 506 G HN 0.830 nan 8.290 nan 0.000 0.606 507 G N -1.817 106.995 108.800 0.020 0.000 2.402 507 G HA2 0.528 4.487 3.960 -0.003 0.000 0.301 507 G HA3 0.528 4.487 3.960 -0.003 0.000 0.301 507 G C -0.853 174.070 174.900 0.039 0.000 1.615 507 G CA 0.337 45.461 45.100 0.040 0.000 0.889 507 G HN 0.940 nan 8.290 nan 0.000 0.647 508 T N 0.150 114.723 114.554 0.032 0.000 2.913 508 T HA 0.730 5.079 4.350 -0.003 0.000 0.287 508 T C 0.057 174.819 174.700 0.104 0.000 1.008 508 T CA -0.062 62.062 62.100 0.041 0.000 1.067 508 T CB 0.864 69.739 68.868 0.011 0.000 0.996 508 T HN 0.972 nan 8.240 nan 0.000 0.513 509 M N 3.808 123.491 119.600 0.138 0.000 2.365 509 M HA 0.347 4.826 4.480 -0.003 0.000 0.288 509 M C -1.532 174.834 176.300 0.111 0.000 1.152 509 M CA -0.610 54.767 55.300 0.129 0.000 0.948 509 M CB 2.035 34.726 32.600 0.152 0.000 1.729 509 M HN 0.818 nan 8.290 nan 0.000 0.487 510 Q N 3.000 122.844 119.800 0.072 0.000 2.248 510 Q HA 0.743 5.081 4.340 -0.003 0.000 0.263 510 Q C -1.485 174.538 176.000 0.038 0.000 1.007 510 Q CA -1.057 54.782 55.803 0.059 0.000 0.877 510 Q CB 2.340 31.113 28.738 0.059 0.000 1.315 510 Q HN 0.638 nan 8.270 nan 0.000 0.454 511 M N 1.212 120.831 119.600 0.032 0.000 2.649 511 M HA 0.565 5.043 4.480 -0.003 0.000 0.294 511 M C 0.181 176.488 176.300 0.012 0.000 1.206 511 M CA -0.401 54.908 55.300 0.015 0.000 0.928 511 M CB 1.508 34.116 32.600 0.014 0.000 1.571 511 M HN 0.964 nan 8.290 nan 0.000 0.501 512 L N -3.725 117.500 121.223 0.003 0.000 1.391 512 L HA 0.582 4.921 4.340 -0.003 0.000 0.042 512 L C 1.014 177.882 176.870 -0.004 0.000 1.699 512 L CA -0.008 54.833 54.840 0.002 0.000 1.001 512 L CB -0.825 41.233 42.059 -0.001 0.000 1.843 512 L HN 0.751 nan 8.230 nan 0.000 0.398 513 G N 0.635 109.429 108.800 -0.010 0.000 4.300 513 G HA2 0.079 4.037 3.960 -0.003 0.000 0.222 513 G HA3 0.079 4.037 3.960 -0.003 0.000 0.222 513 G C 1.719 176.614 174.900 -0.009 0.000 1.344 513 G CA 1.764 46.858 45.100 -0.012 0.000 1.014 513 G HN 2.515 nan 8.290 nan 0.000 0.641 514 G N 0.000 108.797 108.800 -0.005 0.000 5.446 514 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 514 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 514 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 514 G HN 0.000 nan 8.290 nan 0.000 0.925