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 1f7p_1_C DATA FIRST_RESID 401 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.250 176.300 -0.083 0.000 1.140 401 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 401 M CB 0.000 32.513 32.600 -0.144 0.000 1.302 402 I N 5.875 126.404 120.570 -0.067 0.000 2.441 402 I HA 0.482 4.651 4.170 -0.002 0.000 0.287 402 I C 0.123 176.200 176.117 -0.067 0.000 1.049 402 I CA -0.132 61.134 61.300 -0.056 0.000 1.381 402 I CB 0.361 38.336 38.000 -0.041 0.000 1.409 402 I HN 0.746 nan 8.210 nan 0.000 0.523 403 I N 2.497 123.030 120.570 -0.062 0.000 3.279 403 I HA 0.681 4.850 4.170 -0.002 0.000 0.315 403 I C -0.892 175.197 176.117 -0.046 0.000 1.187 403 I CA -0.858 60.404 61.300 -0.063 0.000 0.953 403 I CB 2.828 40.780 38.000 -0.080 0.000 1.279 403 I HN 0.452 nan 8.210 nan 0.000 0.465 404 E N 0.877 121.052 120.200 -0.042 0.000 2.290 404 E HA 0.617 4.966 4.350 -0.002 0.000 0.274 404 E C -0.674 175.910 176.600 -0.028 0.000 0.889 404 E CA -0.374 56.005 56.400 -0.034 0.000 0.760 404 E CB 2.152 31.830 29.700 -0.037 0.000 1.206 404 E HN 1.231 nan 8.360 nan 0.000 0.419 405 G N 2.555 111.342 108.800 -0.022 0.000 2.541 405 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.686 405 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.686 405 G C -0.498 174.394 174.900 -0.013 0.000 1.286 405 G CA -0.166 44.925 45.100 -0.015 0.000 0.894 405 G HN 0.666 nan 8.290 nan 0.000 0.575 406 D N -0.692 119.703 120.400 -0.008 0.000 2.571 406 D HA 0.226 4.865 4.640 -0.002 0.000 0.239 406 D C 1.364 177.664 176.300 0.000 0.000 1.267 406 D CA 0.551 54.548 54.000 -0.005 0.000 0.823 406 D CB 0.526 41.324 40.800 -0.003 0.000 1.056 406 D HN 1.031 nan 8.370 nan 0.000 0.494 407 G N 1.115 109.915 108.800 0.000 0.000 3.327 407 G HA2 0.310 4.269 3.960 -0.002 0.000 0.240 407 G HA3 0.310 4.269 3.960 -0.002 0.000 0.240 407 G C 0.243 175.150 174.900 0.011 0.000 1.222 407 G CA -0.131 44.973 45.100 0.006 0.000 0.871 407 G HN 0.356 nan 8.290 nan 0.000 0.525 408 I N -0.168 120.409 120.570 0.010 0.000 2.769 408 I HA 0.558 4.727 4.170 -0.002 0.000 0.298 408 I C -1.349 174.793 176.117 0.042 0.000 1.128 408 I CA -1.263 60.051 61.300 0.024 0.000 1.031 408 I CB 2.407 40.401 38.000 -0.010 0.000 1.235 408 I HN -0.206 nan 8.210 nan 0.000 0.423 409 L N 5.216 126.490 121.223 0.085 0.000 2.342 409 L HA 0.507 4.846 4.340 -0.002 0.000 0.271 409 L C -0.367 176.611 176.870 0.179 0.000 1.008 409 L CA -0.939 53.957 54.840 0.092 0.000 0.818 409 L CB 1.593 43.687 42.059 0.059 0.000 1.296 409 L HN 0.528 nan 8.230 nan 0.000 0.427 410 D N 1.820 122.302 120.400 0.136 0.000 2.361 410 D HA 0.168 4.807 4.640 -0.002 0.000 0.239 410 D C -0.316 176.024 176.300 0.068 0.000 1.200 410 D CA 0.254 54.356 54.000 0.171 0.000 0.915 410 D CB 1.177 42.029 40.800 0.088 0.000 1.170 410 D HN 0.463 nan 8.370 nan 0.000 0.444 411 K N -0.081 120.295 120.400 -0.041 0.000 2.400 411 K HA 0.560 4.879 4.320 -0.002 0.000 0.246 411 K C -0.345 176.175 176.600 -0.134 0.000 0.995 411 K CA -0.941 55.235 56.287 -0.186 0.000 0.840 411 K CB 1.993 34.192 32.500 -0.501 0.000 1.293 411 K HN 0.146 nan 8.250 nan 0.000 0.445 412 R N 0.397 120.824 120.500 -0.121 0.000 2.582 412 R HA 0.123 4.462 4.340 -0.002 0.000 0.271 412 R C 0.784 177.022 176.300 -0.102 0.000 1.078 412 R CA -0.220 55.829 56.100 -0.085 0.000 1.127 412 R CB 0.759 31.018 30.300 -0.068 0.000 1.038 412 R HN 0.732 nan 8.270 nan 0.000 0.500 413 S N 1.528 117.186 115.700 -0.071 0.000 2.423 413 S HA -0.109 4.360 4.470 -0.002 0.000 0.231 413 S C 1.170 175.730 174.600 -0.066 0.000 1.014 413 S CA 1.147 59.308 58.200 -0.065 0.000 0.965 413 S CB -0.033 63.142 63.200 -0.041 0.000 0.785 413 S HN 0.633 nan 8.310 nan 0.000 0.495 414 E N 1.127 121.290 120.200 -0.061 0.000 2.502 414 E HA 0.091 4.440 4.350 -0.002 0.000 0.194 414 E C -0.611 175.949 176.600 -0.067 0.000 1.062 414 E CA 0.240 56.608 56.400 -0.054 0.000 0.867 414 E CB -0.184 29.491 29.700 -0.041 0.000 0.888 414 E HN 0.362 nan 8.360 nan 0.000 0.510 415 D N 0.598 120.940 120.400 -0.096 0.000 2.193 415 D HA 0.369 5.008 4.640 -0.002 0.000 0.249 415 D C 0.588 176.801 176.300 -0.146 0.000 1.034 415 D CA -0.176 53.754 54.000 -0.117 0.000 0.902 415 D CB 1.865 42.578 40.800 -0.144 0.000 1.182 415 D HN 0.003 nan 8.370 nan 0.000 0.436 416 A N 1.438 124.182 122.820 -0.127 0.000 1.935 416 A HA 0.370 4.689 4.320 -0.002 0.000 0.214 416 A C 1.041 178.519 177.584 -0.175 0.000 1.178 416 A CA 1.192 53.155 52.037 -0.123 0.000 0.640 416 A CB -0.108 18.845 19.000 -0.079 0.000 0.825 416 A HN 0.510 nan 8.150 nan 0.000 0.447 417 G N -2.501 106.183 108.800 -0.194 0.000 2.658 417 G HA2 0.539 4.498 3.960 -0.002 0.000 0.292 417 G HA3 0.539 4.498 3.960 -0.002 0.000 0.292 417 G C -1.317 173.403 174.900 -0.301 0.000 1.320 417 G CA -0.657 44.322 45.100 -0.201 0.000 0.933 417 G HN 0.092 nan 8.290 nan 0.000 0.476 418 Y N 0.296 120.572 120.300 -0.040 0.000 2.323 418 Y HA 0.317 4.866 4.550 -0.002 0.000 0.331 418 Y C 0.247 176.133 175.900 -0.024 0.000 1.092 418 Y CA -0.739 57.343 58.100 -0.031 0.000 1.150 418 Y CB 1.242 39.684 38.460 -0.030 0.000 1.200 418 Y HN 0.246 nan 8.280 nan 0.000 0.472 419 D N 2.616 123.080 120.400 0.106 0.000 2.351 419 D HA 0.217 4.856 4.640 -0.002 0.000 0.251 419 D C -0.799 175.542 176.300 0.069 0.000 1.137 419 D CA -0.087 53.949 54.000 0.060 0.000 0.879 419 D CB 1.251 42.070 40.800 0.031 0.000 1.181 419 D HN 0.232 nan 8.370 nan 0.000 0.448 420 L N 2.833 124.085 121.223 0.048 0.000 2.309 420 L HA 0.331 4.670 4.340 -0.002 0.000 0.282 420 L C -0.520 176.364 176.870 0.023 0.000 1.036 420 L CA -0.633 54.230 54.840 0.037 0.000 0.806 420 L CB 1.266 43.346 42.059 0.034 0.000 1.220 420 L HN 0.184 nan 8.230 nan 0.000 0.429 421 L N 2.826 124.060 121.223 0.019 0.000 2.325 421 L HA 0.686 5.025 4.340 -0.002 0.000 0.278 421 L C 0.170 177.044 176.870 0.006 0.000 1.023 421 L CA -0.571 54.275 54.840 0.010 0.000 0.811 421 L CB 1.531 43.596 42.059 0.009 0.000 1.249 421 L HN 0.690 nan 8.230 nan 0.000 0.431 422 A N 2.286 125.105 122.820 -0.001 0.000 2.451 422 A HA 0.502 4.821 4.320 -0.002 0.000 0.266 422 A C 1.237 178.817 177.584 -0.008 0.000 1.119 422 A CA 0.374 52.407 52.037 -0.007 0.000 0.786 422 A CB 0.162 19.151 19.000 -0.018 0.000 1.061 422 A HN 0.987 nan 8.150 nan 0.000 0.503 423 A N 3.092 125.909 122.820 -0.004 0.000 1.902 423 A HA 0.042 4.361 4.320 -0.002 0.000 0.217 423 A C 1.133 178.711 177.584 -0.010 0.000 1.181 423 A CA 1.894 53.929 52.037 -0.004 0.000 0.623 423 A CB -0.269 18.732 19.000 0.001 0.000 0.818 423 A HN 0.937 nan 8.150 nan 0.000 0.443 424 K N -0.766 119.624 120.400 -0.017 0.000 2.509 424 K HA 0.533 4.852 4.320 -0.002 0.000 0.266 424 K C -0.818 175.751 176.600 -0.052 0.000 0.987 424 K CA -0.780 55.491 56.287 -0.026 0.000 0.868 424 K CB 1.216 33.706 32.500 -0.017 0.000 1.421 424 K HN 0.044 nan 8.250 nan 0.000 0.444 425 E N 1.629 121.788 120.200 -0.069 0.000 2.465 425 E HA 0.027 4.376 4.350 -0.002 0.000 0.260 425 E C -0.641 175.832 176.600 -0.212 0.000 0.980 425 E CA -0.163 56.154 56.400 -0.139 0.000 0.927 425 E CB 0.467 30.091 29.700 -0.126 0.000 0.934 425 E HN 0.345 nan 8.360 nan 0.000 0.459 426 I N 4.548 124.946 120.570 -0.287 0.000 2.608 426 I HA 0.259 4.428 4.170 -0.002 0.000 0.295 426 I C -0.544 175.328 176.117 -0.409 0.000 1.049 426 I CA -0.664 60.482 61.300 -0.257 0.000 1.063 426 I CB 1.738 39.673 38.000 -0.108 0.000 1.248 426 I HN 0.609 nan 8.210 nan 0.000 0.424 427 H N 6.226 125.300 119.070 0.007 0.000 2.646 427 H HA 0.500 5.055 4.556 -0.002 0.000 0.328 427 H C -0.791 174.541 175.328 0.006 0.000 0.998 427 H CA -0.503 55.549 56.048 0.006 0.000 1.225 427 H CB 2.317 32.082 29.762 0.005 0.000 1.457 427 H HN 0.337 nan 8.280 nan 0.000 0.505 428 L N 4.649 125.936 121.223 0.105 0.000 2.287 428 L HA 0.343 4.682 4.340 -0.002 0.000 0.287 428 L C 0.419 177.324 176.870 0.059 0.000 1.022 428 L CA -0.502 54.376 54.840 0.063 0.000 0.814 428 L CB 1.472 43.553 42.059 0.036 0.000 1.217 428 L HN 0.291 nan 8.230 nan 0.000 0.420 429 L N 3.903 125.154 121.223 0.046 0.000 2.475 429 L HA 0.337 4.676 4.340 -0.002 0.000 0.253 429 L C -2.032 174.853 176.870 0.024 0.000 1.198 429 L CA -1.780 53.079 54.840 0.032 0.000 0.814 429 L CB 0.485 42.558 42.059 0.024 0.000 1.134 429 L HN 0.298 nan 8.230 nan 0.000 0.478 430 P HA 0.041 nan 4.420 nan 0.000 0.267 430 P C 0.547 177.855 177.300 0.013 0.000 1.209 430 P CA 0.807 63.916 63.100 0.015 0.000 0.763 430 P CB 0.679 32.386 31.700 0.011 0.000 0.816 431 G N 1.960 110.768 108.800 0.013 0.000 2.220 431 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.269 431 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.269 431 G C 0.334 175.242 174.900 0.012 0.000 0.977 431 G CA 0.092 45.199 45.100 0.011 0.000 0.634 431 G HN 0.610 nan 8.290 nan 0.000 0.539 432 E N 0.118 120.328 120.200 0.015 0.000 2.398 432 E HA 0.419 4.768 4.350 -0.002 0.000 0.263 432 E C -0.071 176.538 176.600 0.015 0.000 1.046 432 E CA -0.321 56.089 56.400 0.016 0.000 0.908 432 E CB 0.746 30.459 29.700 0.021 0.000 0.963 432 E HN 0.130 nan 8.360 nan 0.000 0.431 433 V N 4.736 124.659 119.914 0.014 0.000 2.459 433 V HA 0.401 4.520 4.120 -0.002 0.000 0.295 433 V C -0.094 176.008 176.094 0.014 0.000 1.029 433 V CA -0.443 61.865 62.300 0.013 0.000 0.874 433 V CB 1.681 33.510 31.823 0.011 0.000 0.985 433 V HN 0.636 nan 8.190 nan 0.000 0.438 434 K N 2.633 123.040 120.400 0.013 0.000 2.502 434 K HA 0.680 4.999 4.320 -0.002 0.000 0.257 434 K C -1.720 174.887 176.600 0.011 0.000 0.938 434 K CA -0.703 55.592 56.287 0.013 0.000 0.819 434 K CB 2.771 35.279 32.500 0.013 0.000 1.333 434 K HN 0.391 nan 8.250 nan 0.000 0.434 435 V N 4.785 124.706 119.914 0.012 0.000 2.318 435 V HA 0.330 4.449 4.120 -0.002 0.000 0.271 435 V C -0.029 176.073 176.094 0.013 0.000 1.030 435 V CA -0.647 61.661 62.300 0.013 0.000 0.844 435 V CB 0.659 32.491 31.823 0.016 0.000 1.015 435 V HN 0.584 nan 8.190 nan 0.000 0.460 436 I N 8.581 129.157 120.570 0.010 0.000 2.371 436 I HA 0.296 4.465 4.170 -0.002 0.000 0.290 436 I C -1.893 174.232 176.117 0.014 0.000 1.028 436 I CA -1.700 59.604 61.300 0.007 0.000 1.345 436 I CB 1.615 39.616 38.000 0.001 0.000 1.407 436 I HN 0.391 nan 8.210 nan 0.000 0.501 437 P HA 0.108 nan 4.420 nan 0.000 0.279 437 P C 0.234 177.544 177.300 0.016 0.000 1.239 437 P CA -0.223 62.889 63.100 0.020 0.000 0.789 437 P CB 1.398 33.108 31.700 0.016 0.000 0.933 438 T N -2.296 112.272 114.554 0.023 0.000 2.969 438 T HA 0.278 4.627 4.350 -0.002 0.000 0.250 438 T C 1.291 176.000 174.700 0.015 0.000 1.021 438 T CA 0.711 62.822 62.100 0.019 0.000 1.003 438 T CB -0.749 68.134 68.868 0.025 0.000 1.040 438 T HN 0.601 nan 8.240 nan 0.000 0.492 439 G N 1.290 110.100 108.800 0.018 0.000 2.147 439 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.244 439 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.244 439 G C 0.126 175.029 174.900 0.005 0.000 1.005 439 G CA 0.473 45.579 45.100 0.009 0.000 0.713 439 G HN 1.672 nan 8.290 nan 0.000 0.515 440 V N -2.972 116.949 119.914 0.012 0.000 2.823 440 V HA 0.935 5.054 4.120 -0.002 0.000 0.312 440 V C -0.295 175.803 176.094 0.007 0.000 1.072 440 V CA -1.359 60.942 62.300 0.001 0.000 0.937 440 V CB 1.951 33.771 31.823 -0.005 0.000 1.013 440 V HN 0.267 nan 8.190 nan 0.000 0.430 441 K N 4.282 124.671 120.400 -0.018 0.000 2.259 441 K HA 0.797 5.116 4.320 -0.002 0.000 0.249 441 K C -1.370 175.212 176.600 -0.030 0.000 0.942 441 K CA -0.678 55.589 56.287 -0.034 0.000 0.816 441 K CB 2.359 34.818 32.500 -0.068 0.000 1.155 441 K HN 0.711 nan 8.250 nan 0.000 0.428 442 L N 2.047 123.261 121.223 -0.015 0.000 2.354 442 L HA 0.542 4.881 4.340 -0.002 0.000 0.264 442 L C -0.615 176.248 176.870 -0.012 0.000 1.008 442 L CA -0.881 53.948 54.840 -0.018 0.000 0.819 442 L CB 1.999 44.060 42.059 0.004 0.000 1.339 442 L HN 0.472 nan 8.230 nan 0.000 0.420 443 M N 3.791 123.376 119.600 -0.025 0.000 1.998 443 M HA 0.380 4.859 4.480 -0.002 0.000 0.289 443 M C -0.926 175.368 176.300 -0.010 0.000 0.886 443 M CA -0.429 54.864 55.300 -0.012 0.000 0.853 443 M CB 1.173 33.758 32.600 -0.024 0.000 1.462 443 M HN 0.408 nan 8.290 nan 0.000 0.375 444 L N 4.973 126.209 121.223 0.022 0.000 2.439 444 L HA 0.303 4.642 4.340 -0.002 0.000 0.269 444 L C -1.524 175.373 176.870 0.044 0.000 1.179 444 L CA -1.509 53.349 54.840 0.031 0.000 0.828 444 L CB 0.152 42.267 42.059 0.093 0.000 1.106 444 L HN 0.306 nan 8.230 nan 0.000 0.467 445 P HA 0.040 nan 4.420 nan 0.000 0.269 445 P C -1.064 176.343 177.300 0.179 0.000 1.209 445 P CA -0.335 62.791 63.100 0.044 0.000 0.776 445 P CB 0.483 32.125 31.700 -0.098 0.000 0.876 446 K N 1.209 121.698 120.400 0.148 0.000 2.472 446 K HA 0.268 4.587 4.320 -0.002 0.000 0.280 446 K C 1.302 178.036 176.600 0.224 0.000 1.028 446 K CA 1.061 57.436 56.287 0.146 0.000 1.045 446 K CB -0.422 32.131 32.500 0.088 0.000 0.902 446 K HN 0.843 nan 8.250 nan 0.000 0.478 447 G N 2.046 110.944 108.800 0.163 0.000 2.213 447 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.226 447 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.226 447 G C -0.673 174.181 174.900 -0.076 0.000 0.992 447 G CA -0.422 44.705 45.100 0.046 0.000 0.632 447 G HN 0.499 nan 8.290 nan 0.000 0.511 448 Y N 0.104 120.482 120.300 0.129 0.000 2.587 448 Y HA 0.778 5.327 4.550 -0.002 0.000 0.337 448 Y C 0.428 176.478 175.900 0.250 0.000 1.065 448 Y CA -1.132 57.067 58.100 0.164 0.000 1.126 448 Y CB 1.041 39.536 38.460 0.058 0.000 1.279 448 Y HN 0.384 nan 8.280 nan 0.000 0.489 449 W N -0.443 120.963 121.300 0.176 0.000 2.975 449 W HA 0.836 5.497 4.660 0.001 0.000 0.342 449 W C -1.033 175.551 176.519 0.110 0.000 1.168 449 W CA -2.095 55.315 57.345 0.108 0.000 1.141 449 W CB 1.326 30.820 29.460 0.057 0.000 1.445 449 W HN 0.783 nan 8.180 nan 0.000 0.560 450 G N 1.849 110.731 108.800 0.137 0.000 2.372 450 G HA2 0.519 4.478 3.960 -0.002 0.000 0.323 450 G HA3 0.519 4.478 3.960 -0.002 0.000 0.323 450 G C -2.081 172.757 174.900 -0.102 0.000 1.152 450 G CA -0.800 44.258 45.100 -0.070 0.000 0.906 450 G HN 0.463 nan 8.290 nan 0.000 0.460 451 L N 3.730 124.757 121.223 -0.326 0.000 2.280 451 L HA 0.581 4.920 4.340 -0.002 0.000 0.287 451 L C -0.250 176.591 176.870 -0.048 0.000 1.023 451 L CA -0.741 53.976 54.840 -0.206 0.000 0.819 451 L CB 0.912 42.717 42.059 -0.424 0.000 1.212 451 L HN 0.419 nan 8.230 nan 0.000 0.420 452 I N 6.659 127.249 120.570 0.034 0.000 2.325 452 I HA 0.367 4.536 4.170 -0.002 0.000 0.291 452 I C -0.180 175.955 176.117 0.030 0.000 1.019 452 I CA -0.127 61.190 61.300 0.028 0.000 1.302 452 I CB 1.130 39.151 38.000 0.034 0.000 1.401 452 I HN 0.612 nan 8.210 nan 0.000 0.485 453 I N 3.981 124.561 120.570 0.016 0.000 2.865 453 I HA 0.584 4.753 4.170 -0.002 0.000 0.302 453 I C 0.399 176.523 176.117 0.012 0.000 1.140 453 I CA -0.471 60.839 61.300 0.017 0.000 1.021 453 I CB 2.171 40.176 38.000 0.008 0.000 1.233 453 I HN 0.598 nan 8.210 nan 0.000 0.427 454 G N 3.625 112.433 108.800 0.012 0.000 2.599 454 G HA2 0.351 4.310 3.960 -0.002 0.000 0.264 454 G HA3 0.351 4.310 3.960 -0.002 0.000 0.264 454 G C -1.035 173.868 174.900 0.004 0.000 1.200 454 G CA -0.485 44.620 45.100 0.009 0.000 0.896 454 G HN 0.592 nan 8.290 nan 0.000 0.536 455 K N 0.070 120.472 120.400 0.003 0.000 2.244 455 K HA 0.259 4.578 4.320 -0.002 0.000 0.260 455 K C 1.396 177.996 176.600 -0.000 0.000 0.951 455 K CA -0.156 56.131 56.287 -0.001 0.000 0.826 455 K CB 1.905 34.404 32.500 -0.001 0.000 1.108 455 K HN 0.540 nan 8.250 nan 0.000 0.433 456 S N 0.980 116.679 115.700 -0.002 0.000 2.402 456 S HA -0.249 4.220 4.470 -0.002 0.000 0.233 456 S C 2.070 176.670 174.600 -0.000 0.000 1.030 456 S CA 1.975 60.175 58.200 -0.001 0.000 1.003 456 S CB -0.221 62.978 63.200 -0.003 0.000 0.813 456 S HN 0.611 nan 8.310 nan 0.000 0.477 457 S N 2.011 117.710 115.700 -0.001 0.000 2.370 457 S HA -0.098 4.371 4.470 -0.002 0.000 0.226 457 S C 1.874 176.474 174.600 0.001 0.000 1.033 457 S CA 1.449 59.648 58.200 -0.001 0.000 1.011 457 S CB -0.742 62.456 63.200 -0.002 0.000 0.852 457 S HN 0.838 nan 8.310 nan 0.000 0.457 458 I N -1.532 119.039 120.570 0.001 0.000 3.645 458 I HA 0.399 4.568 4.170 -0.002 0.000 0.300 458 I C 2.138 178.257 176.117 0.004 0.000 1.260 458 I CA 0.755 62.057 61.300 0.002 0.000 1.365 458 I CB -0.719 37.282 38.000 0.002 0.000 1.077 458 I HN 0.276 nan 8.210 nan 0.000 0.439 459 G N 1.775 110.577 108.800 0.004 0.000 2.408 459 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 459 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 459 G C 1.605 176.508 174.900 0.005 0.000 1.150 459 G CA 0.911 46.014 45.100 0.005 0.000 0.776 459 G HN 0.583 nan 8.290 nan 0.000 0.542 460 S N -0.334 115.369 115.700 0.004 0.000 2.723 460 S HA 0.143 4.612 4.470 -0.002 0.000 0.231 460 S C 1.311 175.914 174.600 0.005 0.000 0.967 460 S CA 0.596 58.799 58.200 0.004 0.000 0.958 460 S CB -0.048 63.153 63.200 0.003 0.000 0.778 460 S HN 0.459 nan 8.310 nan 0.000 0.537 461 K N 0.202 120.605 120.400 0.005 0.000 2.447 461 K HA 0.351 4.670 4.320 -0.002 0.000 0.205 461 K C 0.814 177.419 176.600 0.008 0.000 1.059 461 K CA 0.181 56.472 56.287 0.007 0.000 1.065 461 K CB 0.766 33.270 32.500 0.007 0.000 0.885 461 K HN 0.381 nan 8.250 nan 0.000 0.545 462 G N 1.960 110.764 108.800 0.007 0.000 2.149 462 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.235 462 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.235 462 G C -0.288 174.618 174.900 0.009 0.000 1.018 462 G CA -0.254 44.851 45.100 0.008 0.000 0.728 462 G HN 0.169 nan 8.290 nan 0.000 0.508 463 L N 0.709 121.937 121.223 0.008 0.000 2.319 463 L HA 0.526 4.865 4.340 -0.002 0.000 0.281 463 L C -0.691 176.184 176.870 0.008 0.000 1.005 463 L CA -0.946 53.899 54.840 0.008 0.000 0.828 463 L CB 1.745 43.809 42.059 0.007 0.000 1.227 463 L HN 0.121 nan 8.230 nan 0.000 0.415 464 D N 2.383 122.788 120.400 0.009 0.000 2.192 464 D HA 0.410 5.049 4.640 -0.002 0.000 0.246 464 D C -0.872 175.435 176.300 0.011 0.000 1.042 464 D CA -0.247 53.759 54.000 0.010 0.000 0.847 464 D CB 2.413 43.219 40.800 0.010 0.000 1.186 464 D HN 0.027 nan 8.370 nan 0.000 0.461 465 V N 4.600 124.521 119.914 0.012 0.000 2.394 465 V HA 0.296 4.415 4.120 -0.002 0.000 0.282 465 V C 0.156 176.260 176.094 0.017 0.000 1.031 465 V CA -0.737 61.572 62.300 0.014 0.000 0.881 465 V CB 1.271 33.103 31.823 0.015 0.000 0.982 465 V HN 0.451 nan 8.190 nan 0.000 0.451 466 L N 4.563 125.796 121.223 0.016 0.000 2.281 466 L HA 0.455 4.794 4.340 -0.002 0.000 0.285 466 L C 1.313 178.198 176.870 0.025 0.000 1.074 466 L CA -0.340 54.510 54.840 0.018 0.000 0.817 466 L CB 0.577 42.644 42.059 0.013 0.000 1.168 466 L HN 0.834 nan 8.230 nan 0.000 0.434 467 G N 2.719 111.539 108.800 0.033 0.000 2.707 467 G HA2 0.085 4.044 3.960 -0.002 0.000 0.275 467 G HA3 0.085 4.044 3.960 -0.002 0.000 0.275 467 G C 0.410 175.343 174.900 0.055 0.000 0.494 467 G CA 0.148 45.280 45.100 0.053 0.000 1.110 467 G HN 0.875 nan 8.290 nan 0.000 0.236 468 G N 0.892 109.738 108.800 0.077 0.000 2.502 468 G HA2 0.538 4.497 3.960 -0.002 0.000 0.311 468 G HA3 0.538 4.497 3.960 -0.002 0.000 0.311 468 G C -0.586 174.399 174.900 0.142 0.000 1.270 468 G CA -0.508 44.633 45.100 0.070 0.000 0.948 468 G HN 0.807 nan 8.290 nan 0.000 0.487 469 V N 4.636 124.623 119.914 0.122 0.000 2.350 469 V HA 0.351 4.470 4.120 -0.002 0.000 0.276 469 V C -0.213 175.945 176.094 0.107 0.000 1.028 469 V CA -0.798 61.627 62.300 0.210 0.000 0.860 469 V CB 1.231 33.092 31.823 0.063 0.000 0.990 469 V HN 0.534 nan 8.190 nan 0.000 0.453 470 I N 4.002 124.690 120.570 0.196 0.000 2.339 470 I HA 0.408 4.577 4.170 -0.002 0.000 0.290 470 I C 0.150 176.377 176.117 0.184 0.000 0.994 470 I CA -0.345 61.004 61.300 0.082 0.000 1.191 470 I CB 1.524 39.581 38.000 0.096 0.000 1.343 470 I HN 0.554 nan 8.210 nan 0.000 0.458 471 D N 5.160 125.628 120.400 0.113 0.000 2.304 471 D HA 0.034 4.673 4.640 -0.002 0.000 0.247 471 D C 1.083 177.496 176.300 0.188 0.000 1.089 471 D CA -0.223 53.866 54.000 0.150 0.000 0.910 471 D CB 2.021 42.876 40.800 0.092 0.000 1.199 471 D HN 0.583 nan 8.370 nan 0.000 0.426 472 E N 1.798 122.104 120.200 0.177 0.000 2.187 472 E HA -0.193 4.156 4.350 -0.002 0.000 0.199 472 E C 1.528 178.202 176.600 0.123 0.000 1.004 472 E CA 1.290 57.782 56.400 0.154 0.000 0.813 472 E CB -0.056 29.723 29.700 0.133 0.000 0.736 472 E HN 0.631 nan 8.360 nan 0.000 0.468 473 G N -0.627 108.243 108.800 0.117 0.000 3.042 473 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.212 473 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.212 473 G C 0.121 175.102 174.900 0.135 0.000 1.166 473 G CA -0.401 44.757 45.100 0.098 0.000 0.767 473 G HN 0.317 nan 8.290 nan 0.000 0.546 474 Y N 0.883 121.202 120.300 0.032 0.000 2.526 474 Y HA 0.327 4.876 4.550 -0.001 0.000 0.330 474 Y C 1.386 177.296 175.900 0.017 0.000 1.156 474 Y CA -0.348 57.767 58.100 0.026 0.000 1.419 474 Y CB 0.811 39.293 38.460 0.036 0.000 1.250 474 Y HN -0.053 nan 8.280 nan 0.000 0.540 475 R N 3.476 123.700 120.500 -0.459 0.000 2.476 475 R HA 0.283 4.622 4.340 -0.002 0.000 0.276 475 R C 0.496 176.455 176.300 -0.568 0.000 0.941 475 R CA 0.196 56.063 56.100 -0.388 0.000 1.088 475 R CB 0.595 30.777 30.300 -0.196 0.000 1.216 475 R HN 0.799 nan 8.270 nan 0.000 0.533 476 G N -0.009 108.076 108.800 -1.192 0.000 2.525 476 G HA2 0.255 4.214 3.960 -0.002 0.000 0.287 476 G HA3 0.255 4.214 3.960 -0.002 0.000 0.287 476 G C -0.727 173.910 174.900 -0.439 0.000 1.350 476 G CA -0.522 44.129 45.100 -0.749 0.000 1.039 476 G HN 0.291 nan 8.290 nan 0.000 0.513 477 E N -1.132 119.026 120.200 -0.070 0.000 2.313 477 E HA 0.382 4.731 4.350 -0.002 0.000 0.272 477 E C -0.452 176.307 176.600 0.265 0.000 1.038 477 E CA -0.677 55.768 56.400 0.075 0.000 0.863 477 E CB 1.275 31.000 29.700 0.042 0.000 1.060 477 E HN 0.278 nan 8.360 nan 0.000 0.402 478 I N 2.205 122.904 120.570 0.215 0.000 2.529 478 I HA 0.282 4.451 4.170 -0.002 0.000 0.284 478 I C 0.625 176.801 176.117 0.098 0.000 1.082 478 I CA 0.194 61.601 61.300 0.178 0.000 1.406 478 I CB 0.946 39.015 38.000 0.115 0.000 1.405 478 I HN 0.654 nan 8.210 nan 0.000 0.548 479 G N 5.006 113.845 108.800 0.065 0.000 2.542 479 G HA2 0.599 4.558 3.960 -0.002 0.000 0.311 479 G HA3 0.599 4.558 3.960 -0.002 0.000 0.311 479 G C -1.261 173.651 174.900 0.020 0.000 1.298 479 G CA -0.390 44.735 45.100 0.041 0.000 0.973 479 G HN 0.338 nan 8.290 nan 0.000 0.487 480 V N 3.249 123.174 119.914 0.018 0.000 2.328 480 V HA 0.298 4.417 4.120 -0.002 0.000 0.278 480 V C 0.276 176.376 176.094 0.011 0.000 1.021 480 V CA -0.561 61.748 62.300 0.014 0.000 0.838 480 V CB 1.003 32.834 31.823 0.014 0.000 0.999 480 V HN 0.608 nan 8.190 nan 0.000 0.447 481 I N 6.051 126.626 120.570 0.009 0.000 2.452 481 I HA 0.323 4.492 4.170 -0.002 0.000 0.287 481 I C 0.086 176.209 176.117 0.010 0.000 1.079 481 I CA 0.666 61.971 61.300 0.008 0.000 1.387 481 I CB 0.512 38.516 38.000 0.006 0.000 1.404 481 I HN 0.571 nan 8.210 nan 0.000 0.522 482 M N 7.722 127.328 119.600 0.009 0.000 2.386 482 M HA 0.591 5.070 4.480 -0.002 0.000 0.293 482 M C -1.534 174.772 176.300 0.010 0.000 1.120 482 M CA -0.458 54.847 55.300 0.009 0.000 0.909 482 M CB 2.277 34.881 32.600 0.007 0.000 1.661 482 M HN 0.392 nan 8.290 nan 0.000 0.452 483 I N 2.954 123.530 120.570 0.010 0.000 2.474 483 I HA 0.368 4.537 4.170 -0.002 0.000 0.294 483 I C -0.565 175.559 176.117 0.011 0.000 1.005 483 I CA -0.928 60.379 61.300 0.011 0.000 1.113 483 I CB 1.977 39.983 38.000 0.010 0.000 1.289 483 I HN 0.606 nan 8.210 nan 0.000 0.436 484 N N 5.025 123.733 118.700 0.013 0.000 2.462 484 N HA 0.176 4.915 4.740 -0.002 0.000 0.242 484 N C 0.297 175.814 175.510 0.012 0.000 1.010 484 N CA -0.535 52.523 53.050 0.014 0.000 0.939 484 N CB 1.411 39.909 38.487 0.018 0.000 1.127 484 N HN 0.512 nan 8.380 nan 0.000 0.509 485 V N 1.328 121.249 119.914 0.011 0.000 3.633 485 V HA 0.219 4.338 4.120 -0.002 0.000 0.283 485 V C 0.892 176.992 176.094 0.009 0.000 1.305 485 V CA 0.145 62.451 62.300 0.009 0.000 1.153 485 V CB -1.289 30.539 31.823 0.008 0.000 0.950 485 V HN 0.554 nan 8.190 nan 0.000 0.432 486 S N 1.119 116.825 115.700 0.010 0.000 2.671 486 S HA 0.436 4.905 4.470 -0.002 0.000 0.272 486 S C 0.853 175.459 174.600 0.010 0.000 1.174 486 S CA -0.712 57.494 58.200 0.010 0.000 1.004 486 S CB 1.001 64.208 63.200 0.011 0.000 1.077 486 S HN 0.395 nan 8.310 nan 0.000 0.553 487 R N 0.617 121.122 120.500 0.009 0.000 2.362 487 R HA 0.281 4.620 4.340 -0.002 0.000 0.227 487 R C 0.091 176.396 176.300 0.009 0.000 0.905 487 R CA 0.105 56.210 56.100 0.008 0.000 1.067 487 R CB -0.763 29.541 30.300 0.007 0.000 1.078 487 R HN 0.822 nan 8.270 nan 0.000 0.516 488 K N -0.870 119.536 120.400 0.011 0.000 2.395 488 K HA 0.510 4.829 4.320 -0.002 0.000 0.245 488 K C -0.486 176.125 176.600 0.018 0.000 1.017 488 K CA -0.746 55.548 56.287 0.013 0.000 0.852 488 K CB 1.290 33.797 32.500 0.012 0.000 1.311 488 K HN -0.326 nan 8.250 nan 0.000 0.452 489 S N 0.413 116.125 115.700 0.021 0.000 2.580 489 S HA 0.388 4.857 4.470 -0.002 0.000 0.274 489 S C -0.047 174.579 174.600 0.043 0.000 1.329 489 S CA -0.565 57.655 58.200 0.033 0.000 1.036 489 S CB 0.026 63.245 63.200 0.030 0.000 0.919 489 S HN 0.396 nan 8.310 nan 0.000 0.515 490 I N 1.380 121.985 120.570 0.057 0.000 2.785 490 I HA 0.399 4.568 4.170 -0.002 0.000 0.302 490 I C -0.457 175.708 176.117 0.080 0.000 1.069 490 I CA -0.563 60.770 61.300 0.054 0.000 1.045 490 I CB 2.605 40.624 38.000 0.032 0.000 1.236 490 I HN 0.418 nan 8.210 nan 0.000 0.429 491 T N 5.554 120.147 114.554 0.065 0.000 2.841 491 T HA 0.499 4.848 4.350 -0.002 0.000 0.285 491 T C -0.716 173.963 174.700 -0.034 0.000 0.991 491 T CA -0.511 61.609 62.100 0.033 0.000 0.966 491 T CB 1.348 70.285 68.868 0.115 0.000 0.962 491 T HN 0.098 nan 8.240 nan 0.000 0.438 492 L N 3.784 124.949 121.223 -0.096 0.000 2.295 492 L HA 0.549 4.888 4.340 -0.002 0.000 0.285 492 L C 0.389 177.201 176.870 -0.096 0.000 1.035 492 L CA -0.405 54.392 54.840 -0.072 0.000 0.806 492 L CB 1.070 43.092 42.059 -0.061 0.000 1.214 492 L HN 0.643 nan 8.230 nan 0.000 0.426 493 M N 1.365 120.932 119.600 -0.056 0.000 2.283 493 M HA 0.260 4.739 4.480 -0.002 0.000 0.314 493 M C 0.563 176.838 176.300 -0.042 0.000 1.153 493 M CA -0.346 54.925 55.300 -0.048 0.000 1.084 493 M CB 0.911 33.498 32.600 -0.022 0.000 1.468 493 M HN 0.478 nan 8.290 nan 0.000 0.474 494 E N 0.735 120.914 120.200 -0.034 0.000 2.392 494 E HA 0.023 4.372 4.350 -0.002 0.000 0.264 494 E C -0.130 176.461 176.600 -0.015 0.000 1.024 494 E CA 0.248 56.633 56.400 -0.025 0.000 0.903 494 E CB 0.436 30.126 29.700 -0.018 0.000 0.963 494 E HN 0.574 nan 8.360 nan 0.000 0.432 495 R N 0.877 121.370 120.500 -0.011 0.000 3.994 495 R HA -0.258 4.081 4.340 -0.002 0.000 0.403 495 R C 0.197 176.494 176.300 -0.004 0.000 1.126 495 R CA 1.134 57.231 56.100 -0.005 0.000 1.143 495 R CB -1.685 28.613 30.300 -0.003 0.000 1.695 495 R HN 0.758 nan 8.270 nan 0.000 0.555 496 Q N 2.296 122.090 119.800 -0.009 0.000 2.373 496 Q HA 0.150 4.489 4.340 -0.002 0.000 0.255 496 Q C -0.662 175.337 176.000 -0.003 0.000 0.980 496 Q CA -0.010 55.789 55.803 -0.007 0.000 0.882 496 Q CB 0.744 29.475 28.738 -0.011 0.000 1.249 496 Q HN 0.047 nan 8.270 nan 0.000 0.438 497 K N 4.231 124.631 120.400 0.000 0.000 2.349 497 K HA 0.125 4.444 4.320 -0.002 0.000 0.288 497 K C 0.512 177.113 176.600 0.003 0.000 1.058 497 K CA 0.076 56.365 56.287 0.004 0.000 0.953 497 K CB 0.368 32.870 32.500 0.004 0.000 0.997 497 K HN 0.665 nan 8.250 nan 0.000 0.477 498 I N -1.466 119.107 120.570 0.005 0.000 4.312 498 I HA 0.355 4.524 4.170 -0.002 0.000 0.324 498 I C 0.417 176.538 176.117 0.008 0.000 1.298 498 I CA -0.270 61.033 61.300 0.004 0.000 1.231 498 I CB 0.751 38.753 38.000 0.002 0.000 1.152 498 I HN 0.452 nan 8.210 nan 0.000 0.421 499 A N 0.631 123.458 122.820 0.012 0.000 2.467 499 A HA 0.685 5.004 4.320 -0.002 0.000 0.301 499 A C -1.636 175.960 177.584 0.020 0.000 1.126 499 A CA -0.589 51.456 52.037 0.014 0.000 0.632 499 A CB 1.174 20.184 19.000 0.016 0.000 1.331 499 A HN 0.247 nan 8.150 nan 0.000 0.482 500 Q N -0.885 118.927 119.800 0.020 0.000 2.387 500 Q HA 0.655 4.994 4.340 -0.002 0.000 0.273 500 Q C -1.844 174.178 176.000 0.036 0.000 1.089 500 Q CA -0.861 54.958 55.803 0.027 0.000 0.824 500 Q CB 2.712 31.452 28.738 0.004 0.000 1.367 500 Q HN 0.641 nan 8.270 nan 0.000 0.443 501 L N 2.758 124.026 121.223 0.075 0.000 2.343 501 L HA 0.549 4.888 4.340 -0.002 0.000 0.278 501 L C -1.654 175.279 176.870 0.105 0.000 0.996 501 L CA -0.088 54.798 54.840 0.077 0.000 0.831 501 L CB 1.138 43.252 42.059 0.091 0.000 1.232 501 L HN 0.534 nan 8.230 nan 0.000 0.413 502 I N 5.911 126.471 120.570 -0.017 0.000 2.404 502 I HA 0.403 4.572 4.170 -0.002 0.000 0.293 502 I C -0.418 175.606 176.117 -0.156 0.000 0.992 502 I CA -0.543 60.721 61.300 -0.059 0.000 1.149 502 I CB 1.813 39.743 38.000 -0.116 0.000 1.315 502 I HN 0.467 nan 8.210 nan 0.000 0.446 503 I N 7.306 127.834 120.570 -0.070 0.000 2.297 503 I HA 0.344 4.513 4.170 -0.002 0.000 0.291 503 I C -0.462 175.615 176.117 -0.068 0.000 1.033 503 I CA -0.185 61.058 61.300 -0.095 0.000 1.253 503 I CB 0.492 38.480 38.000 -0.020 0.000 1.396 503 I HN 0.322 nan 8.210 nan 0.000 0.476 504 L N 8.364 129.435 121.223 -0.254 0.000 2.341 504 L HA 0.614 4.953 4.340 -0.002 0.000 0.267 504 L C -2.329 174.547 176.870 0.010 0.000 1.009 504 L CA -2.042 52.710 54.840 -0.146 0.000 0.819 504 L CB 2.161 43.988 42.059 -0.387 0.000 1.323 504 L HN 0.321 nan 8.230 nan 0.000 0.425 505 P HA 0.041 nan 4.420 nan 0.000 0.274 505 P C -1.161 176.209 177.300 0.117 0.000 1.231 505 P CA -0.350 62.562 63.100 -0.312 0.000 0.790 505 P CB 1.485 33.008 31.700 -0.296 0.000 0.951 506 C N 3.417 122.751 119.300 0.057 0.000 2.547 506 C HA 0.483 4.942 4.460 -0.002 0.000 0.313 506 C C -0.175 174.821 174.990 0.009 0.000 1.191 506 C CA -0.586 58.497 59.018 0.109 0.000 1.474 506 C CB 0.715 28.544 27.740 0.148 0.000 2.081 506 C HN 0.630 nan 8.230 nan 0.000 0.476 507 K N 3.866 124.265 120.400 -0.002 0.000 2.159 507 K HA 0.359 4.678 4.320 -0.002 0.000 0.266 507 K C -0.786 175.836 176.600 0.036 0.000 0.975 507 K CA -0.332 55.960 56.287 0.008 0.000 0.865 507 K CB 0.668 33.163 32.500 -0.009 0.000 1.087 507 K HN 0.932 nan 8.250 nan 0.000 0.446 508 H N 3.863 122.910 119.070 -0.039 0.000 2.481 508 H HA 0.307 4.861 4.556 -0.002 0.000 0.333 508 H C -1.228 174.083 175.328 -0.029 0.000 1.066 508 H CA -0.298 55.728 56.048 -0.036 0.000 1.209 508 H CB 1.157 30.904 29.762 -0.025 0.000 1.445 508 H HN 0.700 nan 8.280 nan 0.000 0.488 509 E N 3.984 123.881 120.200 -0.504 0.000 2.321 509 E HA 0.174 4.523 4.350 -0.002 0.000 0.278 509 E C -0.839 175.535 176.600 -0.377 0.000 0.902 509 E CA -0.873 55.317 56.400 -0.351 0.000 0.758 509 E CB 3.314 32.913 29.700 -0.168 0.000 1.213 509 E HN 0.288 nan 8.360 nan 0.000 0.426 510 V N 2.739 122.498 119.914 -0.258 0.000 2.881 510 V HA 0.093 4.212 4.120 -0.002 0.000 0.303 510 V C -0.196 175.831 176.094 -0.112 0.000 1.070 510 V CA -0.254 61.946 62.300 -0.166 0.000 1.074 510 V CB 0.578 32.349 31.823 -0.087 0.000 1.012 510 V HN 0.433 nan 8.190 nan 0.000 0.482 511 L N 4.426 125.598 121.223 -0.085 0.000 2.264 511 L HA 0.439 4.778 4.340 -0.002 0.000 0.289 511 L C 0.250 177.094 176.870 -0.043 0.000 1.044 511 L CA 0.205 55.008 54.840 -0.062 0.000 0.807 511 L CB 0.666 42.691 42.059 -0.056 0.000 1.192 511 L HN 0.620 nan 8.230 nan 0.000 0.425 512 E N 1.897 122.074 120.200 -0.038 0.000 2.179 512 E HA 0.248 4.597 4.350 -0.002 0.000 0.275 512 E C -0.657 175.928 176.600 -0.024 0.000 0.945 512 E CA -0.855 55.528 56.400 -0.028 0.000 0.792 512 E CB 1.722 31.407 29.700 -0.026 0.000 1.125 512 E HN 0.287 nan 8.360 nan 0.000 0.397 513 Q N 2.063 121.851 119.800 -0.020 0.000 2.844 513 Q HA 0.207 4.546 4.340 -0.002 0.000 0.235 513 Q C -0.164 175.827 176.000 -0.015 0.000 1.336 513 Q CA -0.132 55.660 55.803 -0.017 0.000 1.026 513 Q CB 0.152 28.881 28.738 -0.015 0.000 1.513 513 Q HN 0.682 nan 8.270 nan 0.000 0.577 514 G N 1.013 109.803 108.800 -0.016 0.000 2.849 514 G HA2 0.411 4.370 3.960 -0.002 0.000 0.174 514 G HA3 0.411 4.370 3.960 -0.002 0.000 0.174 514 G C -0.778 174.114 174.900 -0.013 0.000 1.370 514 G CA -0.450 44.642 45.100 -0.014 0.000 1.040 514 G HN 0.407 nan 8.290 nan 0.000 0.582 515 K N 0.000 120.393 120.400 -0.012 0.000 2.780 515 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 515 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 515 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543