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 3mgl_1_B DATA FIRST_RESID 425 DATA SEQUENCE EXSYELAQHG RSTLPRELAV YALEGPFFFA AAETFERVXG SIQETPQILI DATA SEQUENCE LRLKWVPFXD ITGIQTLEEX IQSFHKRGIK VLISGANSRV SQKLVKAGIV DATA SEQUENCE KLVGEQNVYP VFEGALSAAL TEIEAQ 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 425 E HA 0.000 nan 4.350 nan 0.000 0.291 425 E C 0.000 176.713 176.600 0.188 0.000 1.382 425 E CA 0.000 56.516 56.400 0.193 0.000 0.976 425 E CB 0.000 29.782 29.700 0.137 0.000 0.812 428 Y N 2.403 122.718 120.300 0.025 0.000 2.181 428 Y HA 0.005 4.555 4.550 -0.000 0.000 0.288 428 Y C 2.277 178.190 175.900 0.021 0.000 1.146 428 Y CA 2.471 60.580 58.100 0.016 0.000 1.164 428 Y CB 0.197 38.663 38.460 0.010 0.000 0.982 428 Y HN 0.353 nan 8.280 nan 0.000 0.515 429 E N 0.197 120.408 120.200 0.017 0.000 2.107 429 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 429 E C 2.353 178.959 176.600 0.010 0.000 0.982 429 E CA 1.035 57.417 56.400 -0.031 0.000 0.809 429 E CB -0.392 29.291 29.700 -0.029 0.000 0.756 429 E HN 0.538 nan 8.360 nan 0.000 0.459 430 L N 0.419 121.634 121.223 -0.013 0.000 2.046 430 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 430 L C 2.508 179.375 176.870 -0.004 0.000 1.077 430 L CA 1.305 56.143 54.840 -0.003 0.000 0.747 430 L CB -0.514 41.545 42.059 -0.001 0.000 0.896 430 L HN 0.058 nan 8.230 nan 0.000 0.432 431 A N -1.011 121.771 122.820 -0.063 0.000 1.969 431 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 431 A C 2.186 179.673 177.584 -0.161 0.000 1.169 431 A CA 1.028 53.007 52.037 -0.096 0.000 0.635 431 A CB -0.308 18.634 19.000 -0.097 0.000 0.810 431 A HN 0.387 nan 8.150 nan 0.000 0.445 432 Q N -0.408 119.231 119.800 -0.267 0.000 2.364 432 Q HA -0.115 4.225 4.340 -0.000 0.000 0.209 432 Q C 0.722 176.517 176.000 -0.341 0.000 0.977 432 Q CA 1.007 56.606 55.803 -0.340 0.000 0.885 432 Q CB -0.252 28.223 28.738 -0.438 0.000 0.941 432 Q HN 0.821 nan 8.270 nan 0.000 0.464 433 H N -1.461 117.525 119.070 -0.140 0.000 2.594 433 H HA 0.210 4.766 4.556 -0.000 0.000 0.279 433 H C 0.732 176.016 175.328 -0.073 0.000 1.042 433 H CA 0.486 56.477 56.048 -0.095 0.000 1.177 433 H CB 0.967 30.676 29.762 -0.088 0.000 1.524 433 H HN 0.341 nan 8.280 nan 0.000 0.537 434 G N 1.843 110.637 108.800 -0.010 0.000 2.147 434 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 434 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 434 G C 0.164 175.065 174.900 0.001 0.000 1.005 434 G CA -0.049 45.042 45.100 -0.015 0.000 0.713 434 G HN 0.314 nan 8.290 nan 0.000 0.515 435 R N -0.720 119.785 120.500 0.009 0.000 2.778 435 R HA 0.650 4.989 4.340 -0.000 0.000 0.277 435 R C 1.186 177.487 176.300 0.002 0.000 0.977 435 R CA -0.099 56.005 56.100 0.006 0.000 0.950 435 R CB 1.473 31.777 30.300 0.008 0.000 1.165 435 R HN 0.279 nan 8.270 nan 0.000 0.474 436 S N -1.299 114.404 115.700 0.003 0.000 2.539 436 S HA 0.019 4.489 4.470 -0.000 0.000 0.226 436 S C 0.786 175.393 174.600 0.011 0.000 1.054 436 S CA -0.100 58.104 58.200 0.007 0.000 0.910 436 S CB 0.381 63.585 63.200 0.007 0.000 0.818 436 S HN 0.723 nan 8.310 nan 0.000 0.490 437 T N 0.033 114.591 114.554 0.008 0.000 2.930 437 T HA 0.692 5.042 4.350 -0.000 0.000 0.290 437 T C -0.357 174.346 174.700 0.005 0.000 1.052 437 T CA -0.971 61.135 62.100 0.010 0.000 1.017 437 T CB 0.990 69.863 68.868 0.009 0.000 1.137 437 T HN 0.169 nan 8.240 nan 0.000 0.511 438 L N 3.022 124.251 121.223 0.011 0.000 2.499 438 L HA 0.277 4.617 4.340 -0.000 0.000 0.273 438 L C -1.569 175.300 176.870 -0.002 0.000 1.195 438 L CA -1.537 53.306 54.840 0.006 0.000 0.882 438 L CB 0.172 42.245 42.059 0.023 0.000 1.133 438 L HN 0.577 nan 8.230 nan 0.000 0.483 439 P HA 0.050 nan 4.420 nan 0.000 0.271 439 P C 0.210 177.505 177.300 -0.008 0.000 1.218 439 P CA -0.456 62.635 63.100 -0.014 0.000 0.780 439 P CB 0.702 32.385 31.700 -0.028 0.000 0.901 440 R N 1.357 121.854 120.500 -0.005 0.000 2.154 440 R HA -0.212 4.128 4.340 -0.000 0.000 0.248 440 R C 1.348 177.645 176.300 -0.005 0.000 1.155 440 R CA 1.808 57.907 56.100 -0.002 0.000 0.979 440 R CB -0.160 30.138 30.300 -0.003 0.000 0.869 440 R HN 0.475 nan 8.270 nan 0.000 0.452 441 E N -0.436 119.758 120.200 -0.009 0.000 2.418 441 E HA -0.040 4.309 4.350 -0.000 0.000 0.197 441 E C -0.528 176.066 176.600 -0.009 0.000 1.026 441 E CA 0.331 56.725 56.400 -0.011 0.000 0.862 441 E CB 0.207 29.899 29.700 -0.014 0.000 0.799 441 E HN 0.068 nan 8.360 nan 0.000 0.518 442 L N 0.073 121.293 121.223 -0.006 0.000 2.356 442 L HA 0.658 4.998 4.340 -0.000 0.000 0.277 442 L C -1.070 175.814 176.870 0.024 0.000 0.996 442 L CA -0.884 53.957 54.840 0.002 0.000 0.822 442 L CB 1.410 43.460 42.059 -0.014 0.000 1.256 442 L HN -0.110 nan 8.230 nan 0.000 0.413 443 A N 4.346 127.189 122.820 0.038 0.000 2.384 443 A HA 0.924 5.244 4.320 -0.000 0.000 0.312 443 A C -1.501 176.141 177.584 0.096 0.000 1.113 443 A CA -0.577 51.502 52.037 0.070 0.000 0.779 443 A CB 1.902 20.951 19.000 0.081 0.000 1.307 443 A HN 0.520 nan 8.150 nan 0.000 0.436 444 V N 1.197 121.172 119.914 0.101 0.000 2.686 444 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 444 V C -1.503 174.616 176.094 0.041 0.000 1.065 444 V CA -0.401 61.955 62.300 0.093 0.000 0.894 444 V CB 1.559 33.444 31.823 0.104 0.000 1.004 444 V HN 0.862 nan 8.190 nan 0.000 0.424 445 Y N 3.117 123.314 120.300 -0.171 0.000 2.457 445 Y HA 0.793 5.343 4.550 -0.000 0.000 0.343 445 Y C -0.242 175.522 175.900 -0.228 0.000 0.994 445 Y CA -0.762 57.128 58.100 -0.350 0.000 1.031 445 Y CB 2.017 40.064 38.460 -0.689 0.000 1.246 445 Y HN 0.786 nan 8.280 nan 0.000 0.449 446 A N 6.585 128.854 122.820 -0.917 0.000 2.303 446 A HA 0.596 4.916 4.320 -0.000 0.000 0.320 446 A C -1.299 175.767 177.584 -0.862 0.000 1.192 446 A CA -0.812 50.855 52.037 -0.616 0.000 0.821 446 A CB 0.526 19.338 19.000 -0.312 0.000 1.188 446 A HN 0.822 nan 8.150 nan 0.000 0.492 447 L N 2.750 123.684 121.223 -0.482 0.000 2.462 447 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 447 L C 1.951 178.686 176.870 -0.224 0.000 1.166 447 L CA 0.240 54.849 54.840 -0.384 0.000 0.880 447 L CB 0.522 42.272 42.059 -0.516 0.000 1.142 447 L HN 1.137 nan 8.230 nan 0.000 0.473 448 E N 3.875 123.988 120.200 -0.145 0.000 2.007 448 E HA -0.001 4.349 4.350 -0.000 0.000 0.203 448 E C 0.967 177.505 176.600 -0.104 0.000 1.020 448 E CA 1.568 57.883 56.400 -0.141 0.000 0.845 448 E CB -0.437 29.234 29.700 -0.049 0.000 0.779 448 E HN 0.927 nan 8.360 nan 0.000 0.466 449 G N -2.174 106.590 108.800 -0.060 0.000 2.976 449 G HA2 0.434 4.394 3.960 -0.000 0.000 0.276 449 G HA3 0.434 4.394 3.960 -0.000 0.000 0.276 449 G C -2.098 172.672 174.900 -0.216 0.000 1.207 449 G CA 0.297 45.330 45.100 -0.111 0.000 0.803 449 G HN 0.177 nan 8.290 nan 0.000 0.572 450 P HA 0.042 nan 4.420 nan 0.000 0.220 450 P C -0.059 176.628 177.300 -1.022 0.000 1.148 450 P CA 0.930 63.450 63.100 -0.967 0.000 0.803 450 P CB 0.016 30.731 31.700 -1.641 0.000 0.782 451 F N 0.199 119.906 119.950 -0.405 0.000 2.434 451 F HA 0.300 4.827 4.527 -0.000 0.000 0.316 451 F C 0.987 176.408 175.800 -0.632 0.000 1.222 451 F CA -1.421 56.161 58.000 -0.697 0.000 1.207 451 F CB -1.120 37.773 39.000 -0.178 0.000 1.466 451 F HN -0.212 nan 8.300 nan 0.000 0.545 452 F N -2.579 117.035 119.950 -0.559 0.000 2.804 452 F HA 0.182 4.709 4.527 -0.000 0.000 0.303 452 F C 1.146 176.861 175.800 -0.141 0.000 1.154 452 F CA -0.570 57.263 58.000 -0.278 0.000 1.401 452 F CB -1.354 37.510 39.000 -0.227 0.000 1.106 452 F HN 0.010 nan 8.300 nan 0.000 0.568 453 F N 1.920 121.772 119.950 -0.164 0.000 2.043 453 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 453 F C 2.705 178.548 175.800 0.071 0.000 1.121 453 F CA 1.221 59.178 58.000 -0.072 0.000 1.199 453 F CB -1.505 37.424 39.000 -0.117 0.000 0.968 453 F HN 0.184 nan 8.300 nan 0.000 0.478 454 A N 0.183 123.157 122.820 0.255 0.000 1.865 454 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 454 A C 2.438 180.136 177.584 0.190 0.000 1.191 454 A CA 2.372 54.519 52.037 0.184 0.000 0.623 454 A CB -1.452 17.632 19.000 0.140 0.000 0.826 454 A HN 0.366 nan 8.150 nan 0.000 0.444 455 A N -0.424 122.523 122.820 0.212 0.000 1.898 455 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 455 A C 2.503 180.294 177.584 0.345 0.000 1.181 455 A CA 1.986 54.178 52.037 0.260 0.000 0.620 455 A CB -1.005 18.144 19.000 0.247 0.000 0.819 455 A HN 1.106 nan 8.150 nan 0.000 0.442 456 A N -0.233 122.821 122.820 0.391 0.000 1.933 456 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 456 A C 2.028 179.773 177.584 0.268 0.000 1.175 456 A CA 1.858 54.132 52.037 0.396 0.000 0.628 456 A CB -0.528 18.770 19.000 0.497 0.000 0.814 456 A HN 0.694 nan 8.150 nan 0.000 0.444 457 E N -0.575 119.758 120.200 0.222 0.000 2.051 457 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 457 E C 1.954 178.627 176.600 0.121 0.000 0.991 457 E CA 1.740 58.228 56.400 0.146 0.000 0.799 457 E CB -0.178 29.599 29.700 0.128 0.000 0.748 457 E HN 0.582 nan 8.360 nan 0.000 0.449 458 T N 0.543 115.183 114.554 0.143 0.000 2.746 458 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 458 T C 1.450 176.230 174.700 0.133 0.000 1.039 458 T CA 1.219 63.394 62.100 0.124 0.000 1.142 458 T CB -0.432 68.516 68.868 0.133 0.000 0.866 458 T HN 0.203 nan 8.240 nan 0.000 0.444 459 F N 1.721 121.649 119.950 -0.036 0.000 2.206 459 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 459 F C 2.370 178.176 175.800 0.011 0.000 1.090 459 F CA 0.850 58.767 58.000 -0.138 0.000 1.323 459 F CB -0.328 38.349 39.000 -0.537 0.000 1.028 459 F HN 0.138 nan 8.300 nan 0.000 0.492 460 E N 0.103 120.345 120.200 0.071 0.000 2.058 460 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 460 E C 2.512 179.093 176.600 -0.032 0.000 0.997 460 E CA 1.468 57.882 56.400 0.023 0.000 0.801 460 E CB -0.223 29.468 29.700 -0.014 0.000 0.746 460 E HN 0.362 nan 8.360 nan 0.000 0.450 461 R N 0.397 120.886 120.500 -0.017 0.000 2.073 461 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 461 R C 1.040 177.306 176.300 -0.057 0.000 1.134 461 R CA 0.877 56.965 56.100 -0.022 0.000 0.952 461 R CB -0.255 30.049 30.300 0.007 0.000 0.850 461 R HN -0.003 nan 8.270 nan 0.000 0.433 465 S N 0.291 115.962 115.700 -0.048 0.000 2.527 465 S HA 0.332 4.802 4.470 -0.000 0.000 0.227 465 S C 1.298 175.878 174.600 -0.033 0.000 1.059 465 S CA 0.231 58.411 58.200 -0.034 0.000 0.919 465 S CB -0.232 62.950 63.200 -0.030 0.000 0.805 465 S HN 0.659 nan 8.310 nan 0.000 0.500 466 I N 1.102 121.643 120.570 -0.048 0.000 2.754 466 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 466 I C 1.295 177.393 176.117 -0.032 0.000 1.166 466 I CA -0.455 60.821 61.300 -0.040 0.000 1.417 466 I CB 0.583 38.550 38.000 -0.055 0.000 1.382 466 I HN 0.178 nan 8.210 nan 0.000 0.588 467 Q N 2.962 122.749 119.800 -0.022 0.000 2.002 467 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 467 Q C 0.026 176.015 176.000 -0.018 0.000 0.988 467 Q CA 1.632 57.425 55.803 -0.016 0.000 0.843 467 Q CB -0.064 28.668 28.738 -0.011 0.000 0.908 467 Q HN 0.730 nan 8.270 nan 0.000 0.420 468 E N 0.820 121.008 120.200 -0.021 0.000 2.191 468 E HA 0.189 4.539 4.350 -0.000 0.000 0.278 468 E C -0.976 175.604 176.600 -0.032 0.000 0.972 468 E CA -0.330 56.058 56.400 -0.021 0.000 0.804 468 E CB 1.610 31.301 29.700 -0.015 0.000 1.110 468 E HN 0.131 nan 8.360 nan 0.000 0.394 469 T N 0.362 114.896 114.554 -0.033 0.000 2.888 469 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 469 T C -2.208 172.470 174.700 -0.037 0.000 1.017 469 T CA -1.941 60.129 62.100 -0.049 0.000 1.022 469 T CB 1.257 70.096 68.868 -0.049 0.000 1.013 469 T HN 0.195 nan 8.240 nan 0.000 0.465 470 P HA 0.239 nan 4.420 nan 0.000 0.272 470 P C 0.355 177.644 177.300 -0.019 0.000 1.240 470 P CA -0.407 62.676 63.100 -0.028 0.000 0.791 470 P CB 1.077 32.760 31.700 -0.028 0.000 0.978 471 Q N -0.183 119.612 119.800 -0.008 0.000 2.137 471 Q HA 0.091 4.431 4.340 -0.000 0.000 0.198 471 Q C 0.404 176.411 176.000 0.011 0.000 0.960 471 Q CA 0.989 56.793 55.803 0.002 0.000 0.847 471 Q CB 0.033 28.771 28.738 0.000 0.000 0.915 471 Q HN 0.475 nan 8.270 nan 0.000 0.448 472 I N 0.816 121.391 120.570 0.008 0.000 2.533 472 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 472 I C -1.330 174.800 176.117 0.022 0.000 1.056 472 I CA -0.997 60.318 61.300 0.025 0.000 1.057 472 I CB 2.150 40.162 38.000 0.019 0.000 1.240 472 I HN -0.024 nan 8.210 nan 0.000 0.423 473 L N 7.587 128.832 121.223 0.037 0.000 2.341 473 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 473 L C -1.042 175.888 176.870 0.100 0.000 1.005 473 L CA -0.099 54.765 54.840 0.040 0.000 0.818 473 L CB 1.481 43.504 42.059 -0.059 0.000 1.259 473 L HN 0.421 nan 8.230 nan 0.000 0.418 474 I N 6.007 126.650 120.570 0.123 0.000 2.321 474 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 474 I C -0.684 175.525 176.117 0.154 0.000 0.998 474 I CA -0.423 60.973 61.300 0.161 0.000 1.227 474 I CB 1.303 39.437 38.000 0.224 0.000 1.368 474 I HN 0.453 nan 8.210 nan 0.000 0.466 475 L N 7.267 128.580 121.223 0.149 0.000 2.257 475 L HA 0.461 4.801 4.340 -0.000 0.000 0.290 475 L C 0.098 176.992 176.870 0.040 0.000 1.044 475 L CA -0.544 54.362 54.840 0.110 0.000 0.810 475 L CB 0.661 42.803 42.059 0.138 0.000 1.193 475 L HN 0.513 nan 8.230 nan 0.000 0.425 476 R N 3.792 124.268 120.500 -0.040 0.000 2.221 476 R HA 0.263 4.603 4.340 -0.000 0.000 0.327 476 R C -0.056 176.185 176.300 -0.098 0.000 1.033 476 R CA -0.688 55.367 56.100 -0.076 0.000 0.887 476 R CB 1.395 31.609 30.300 -0.144 0.000 1.057 476 R HN 0.459 nan 8.270 nan 0.000 0.455 477 L N 3.231 124.383 121.223 -0.119 0.000 2.693 477 L HA 0.124 4.464 4.340 -0.000 0.000 0.235 477 L C 1.986 178.739 176.870 -0.194 0.000 1.127 477 L CA 0.690 55.442 54.840 -0.146 0.000 0.914 477 L CB -0.312 41.674 42.059 -0.122 0.000 1.193 477 L HN 0.562 nan 8.230 nan 0.000 0.502 478 K N -0.328 119.870 120.400 -0.337 0.000 2.089 478 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 478 K C 1.229 177.496 176.600 -0.554 0.000 1.048 478 K CA 1.757 57.691 56.287 -0.589 0.000 0.926 478 K CB -0.052 31.762 32.500 -1.144 0.000 0.714 478 K HN 0.362 nan 8.250 nan 0.000 0.448 479 W N 1.090 122.293 121.300 -0.161 0.000 3.353 479 W HA 0.139 4.798 4.660 -0.000 0.000 0.304 479 W C -0.350 176.061 176.519 -0.180 0.000 1.273 479 W CA -0.246 57.004 57.345 -0.158 0.000 1.773 479 W CB 0.108 29.465 29.460 -0.171 0.000 1.095 479 W HN -0.215 nan 8.180 nan 0.000 0.676 480 V N 4.136 124.012 119.914 -0.062 0.000 2.339 480 V HA 0.049 4.169 4.120 -0.000 0.000 0.261 480 V C -0.737 175.274 176.094 -0.138 0.000 1.058 480 V CA -0.852 61.366 62.300 -0.137 0.000 0.897 480 V CB 0.985 32.710 31.823 -0.164 0.000 1.052 480 V HN -0.178 nan 8.190 nan 0.000 0.480 481 P HA 0.013 nan 4.420 nan 0.000 0.220 481 P C 0.015 177.373 177.300 0.096 0.000 1.152 481 P CA 1.109 64.196 63.100 -0.023 0.000 0.812 481 P CB 0.278 32.011 31.700 0.056 0.000 0.792 485 I N 0.054 120.718 120.570 0.158 0.000 2.423 485 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 485 I C 1.822 178.016 176.117 0.128 0.000 1.151 485 I CA 2.309 63.682 61.300 0.122 0.000 1.421 485 I CB -0.095 37.955 38.000 0.083 0.000 1.079 485 I HN 0.668 nan 8.210 nan 0.000 0.431 486 T N -2.287 112.356 114.554 0.148 0.000 2.812 486 T HA -0.033 4.317 4.350 -0.000 0.000 0.264 486 T C 1.971 176.845 174.700 0.289 0.000 1.042 486 T CA 0.924 63.097 62.100 0.123 0.000 1.140 486 T CB -1.190 67.681 68.868 0.004 0.000 0.870 486 T HN 0.399 nan 8.240 nan 0.000 0.445 487 G N 1.772 110.797 108.800 0.375 0.000 2.418 487 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 487 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 487 G C 1.543 176.672 174.900 0.381 0.000 1.158 487 G CA 0.678 45.986 45.100 0.347 0.000 0.771 487 G HN 0.426 nan 8.290 nan 0.000 0.545 488 I N 0.915 121.639 120.570 0.258 0.000 2.142 488 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 488 I C 2.854 179.066 176.117 0.158 0.000 1.078 488 I CA 1.334 62.747 61.300 0.187 0.000 1.343 488 I CB -1.213 36.868 38.000 0.135 0.000 1.046 488 I HN 0.328 nan 8.210 nan 0.000 0.405 489 Q N -0.343 119.540 119.800 0.138 0.000 2.167 489 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 489 Q C 2.142 178.209 176.000 0.112 0.000 0.970 489 Q CA 1.884 57.745 55.803 0.097 0.000 0.855 489 Q CB -0.195 28.581 28.738 0.064 0.000 0.911 489 Q HN 0.481 nan 8.270 nan 0.000 0.438 490 T N 1.427 116.091 114.554 0.183 0.000 2.708 490 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 490 T C 1.713 176.548 174.700 0.225 0.000 1.037 490 T CA 1.079 63.317 62.100 0.229 0.000 1.146 490 T CB -0.246 68.850 68.868 0.380 0.000 0.865 490 T HN 0.130 nan 8.240 nan 0.000 0.435 491 L N 1.322 122.711 121.223 0.277 0.000 2.056 491 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 491 L C 2.442 179.337 176.870 0.042 0.000 1.078 491 L CA 1.890 56.829 54.840 0.165 0.000 0.749 491 L CB -0.783 41.359 42.059 0.138 0.000 0.901 491 L HN 0.291 nan 8.230 nan 0.000 0.433 492 E N -0.024 120.205 120.200 0.049 0.000 2.065 492 E HA -0.270 4.080 4.350 -0.000 0.000 0.201 492 E C 1.218 177.789 176.600 -0.048 0.000 1.016 492 E CA 1.251 57.652 56.400 0.003 0.000 0.818 492 E CB -0.293 29.425 29.700 0.029 0.000 0.749 492 E HN 0.680 nan 8.360 nan 0.000 0.453 496 Q N 1.273 120.891 119.800 -0.304 0.000 2.124 496 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 496 Q C 2.196 178.126 176.000 -0.117 0.000 0.977 496 Q CA 2.271 57.977 55.803 -0.161 0.000 0.850 496 Q CB -0.105 28.585 28.738 -0.080 0.000 0.901 496 Q HN 0.672 nan 8.270 nan 0.000 0.429 497 S N -0.028 115.538 115.700 -0.223 0.000 2.402 497 S HA -0.110 4.359 4.470 -0.000 0.000 0.229 497 S C 1.657 176.258 174.600 0.002 0.000 1.021 497 S CA 0.696 58.806 58.200 -0.150 0.000 0.974 497 S CB -0.340 62.733 63.200 -0.211 0.000 0.800 497 S HN 0.204 nan 8.310 nan 0.000 0.484 498 F N 1.961 121.887 119.950 -0.040 0.000 2.163 498 F HA 0.142 4.669 4.527 -0.000 0.000 0.297 498 F C 2.571 178.427 175.800 0.094 0.000 1.094 498 F CA 0.691 58.687 58.000 -0.007 0.000 1.290 498 F CB -1.556 37.438 39.000 -0.010 0.000 1.017 498 F HN 0.361 nan 8.300 nan 0.000 0.483 499 H N 0.522 119.702 119.070 0.183 0.000 2.353 499 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 499 H C 2.171 177.544 175.328 0.075 0.000 1.090 499 H CA 1.307 57.421 56.048 0.110 0.000 1.327 499 H CB -0.042 29.766 29.762 0.076 0.000 1.383 499 H HN 0.248 nan 8.280 nan 0.000 0.508 500 K N 1.291 121.805 120.400 0.190 0.000 2.362 500 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 500 K C 1.383 178.035 176.600 0.087 0.000 1.046 500 K CA 1.086 57.438 56.287 0.108 0.000 0.952 500 K CB 0.090 32.630 32.500 0.067 0.000 0.753 500 K HN 0.215 nan 8.250 nan 0.000 0.466 501 R N 0.384 120.949 120.500 0.109 0.000 2.356 501 R HA 0.075 4.415 4.340 -0.000 0.000 0.234 501 R C 0.389 176.729 176.300 0.068 0.000 0.929 501 R CA 0.488 56.634 56.100 0.077 0.000 1.084 501 R CB 0.445 30.789 30.300 0.073 0.000 1.105 501 R HN 0.571 nan 8.270 nan 0.000 0.515 502 G N 1.818 110.667 108.800 0.081 0.000 2.143 502 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 502 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 502 G C 0.130 175.071 174.900 0.068 0.000 0.991 502 G CA -0.115 45.018 45.100 0.056 0.000 0.689 502 G HN 0.292 nan 8.290 nan 0.000 0.522 503 I N 0.754 121.398 120.570 0.125 0.000 2.325 503 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 503 I C 0.784 177.018 176.117 0.195 0.000 1.019 503 I CA -0.608 60.765 61.300 0.121 0.000 1.302 503 I CB 1.339 39.387 38.000 0.080 0.000 1.401 503 I HN 0.117 nan 8.210 nan 0.000 0.485 504 K N 6.395 126.866 120.400 0.118 0.000 2.322 504 K HA 0.405 4.724 4.320 -0.000 0.000 0.283 504 K C -1.125 175.585 176.600 0.183 0.000 1.042 504 K CA -0.335 56.032 56.287 0.132 0.000 0.958 504 K CB 0.930 33.471 32.500 0.067 0.000 0.984 504 K HN 0.426 nan 8.250 nan 0.000 0.473 505 V N 5.921 125.999 119.914 0.275 0.000 2.417 505 V HA 0.333 4.453 4.120 -0.000 0.000 0.291 505 V C -0.618 175.605 176.094 0.215 0.000 1.024 505 V CA -1.003 61.446 62.300 0.249 0.000 0.861 505 V CB 1.286 33.285 31.823 0.294 0.000 0.985 505 V HN 0.649 nan 8.190 nan 0.000 0.436 506 L N 5.656 126.993 121.223 0.190 0.000 2.334 506 L HA 0.636 4.976 4.340 -0.000 0.000 0.273 506 L C -0.256 176.733 176.870 0.198 0.000 1.013 506 L CA -0.207 54.761 54.840 0.214 0.000 0.816 506 L CB 1.714 43.911 42.059 0.231 0.000 1.278 506 L HN 0.449 nan 8.230 nan 0.000 0.431 507 I N 1.085 121.775 120.570 0.200 0.000 2.474 507 I HA 0.630 4.800 4.170 -0.000 0.000 0.294 507 I C -0.367 175.861 176.117 0.185 0.000 1.005 507 I CA -0.269 61.120 61.300 0.149 0.000 1.113 507 I CB 2.100 40.154 38.000 0.090 0.000 1.289 507 I HN 0.704 nan 8.210 nan 0.000 0.436 508 S N 2.536 118.320 115.700 0.140 0.000 2.588 508 S HA 0.771 5.240 4.470 -0.000 0.000 0.275 508 S C 0.307 174.933 174.600 0.044 0.000 1.130 508 S CA -0.037 58.252 58.200 0.149 0.000 0.855 508 S CB 1.936 65.272 63.200 0.225 0.000 1.116 508 S HN 1.242 nan 8.310 nan 0.000 0.472 509 G N 0.219 109.030 108.800 0.019 0.000 2.184 509 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.264 509 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.264 509 G C 0.490 175.330 174.900 -0.100 0.000 0.975 509 G CA 0.079 45.133 45.100 -0.076 0.000 0.642 509 G HN 1.855 nan 8.290 nan 0.000 0.536 510 A N 0.515 123.300 122.820 -0.058 0.000 2.546 510 A HA 0.495 4.815 4.320 -0.000 0.000 0.243 510 A C 0.948 178.499 177.584 -0.055 0.000 1.063 510 A CA 0.768 52.769 52.037 -0.059 0.000 0.757 510 A CB -0.032 18.949 19.000 -0.031 0.000 0.991 510 A HN 1.559 nan 8.150 nan 0.000 0.503 511 N N 1.526 120.190 118.700 -0.061 0.000 2.229 511 N HA 0.042 4.782 4.740 -0.000 0.000 0.242 511 N C 1.128 176.626 175.510 -0.020 0.000 1.327 511 N CA 0.319 53.343 53.050 -0.045 0.000 0.896 511 N CB -0.017 38.445 38.487 -0.042 0.000 1.129 511 N HN 0.635 nan 8.380 nan 0.000 0.490 512 S N -1.590 114.102 115.700 -0.013 0.000 2.428 512 S HA -0.163 4.306 4.470 -0.000 0.000 0.230 512 S C 1.768 176.371 174.600 0.007 0.000 1.014 512 S CA 0.801 58.999 58.200 -0.004 0.000 0.957 512 S CB -0.395 62.802 63.200 -0.004 0.000 0.784 512 S HN 0.710 nan 8.310 nan 0.000 0.499 513 R N 0.819 121.328 120.500 0.015 0.000 2.062 513 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 513 R C 1.984 178.307 176.300 0.038 0.000 1.125 513 R CA 1.363 57.481 56.100 0.031 0.000 0.966 513 R CB -0.667 29.660 30.300 0.046 0.000 0.861 513 R HN 0.319 nan 8.270 nan 0.000 0.433 514 V N 1.276 121.210 119.914 0.034 0.000 2.407 514 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 514 V C 2.310 178.414 176.094 0.018 0.000 1.055 514 V CA 2.089 64.407 62.300 0.029 0.000 1.049 514 V CB -0.440 31.385 31.823 0.003 0.000 0.662 514 V HN 0.398 nan 8.190 nan 0.000 0.455 515 S N -0.610 115.093 115.700 0.006 0.000 2.365 515 S HA -0.369 4.101 4.470 -0.000 0.000 0.225 515 S C 2.007 176.613 174.600 0.011 0.000 1.039 515 S CA 2.196 60.398 58.200 0.004 0.000 1.033 515 S CB -0.371 62.828 63.200 -0.003 0.000 0.887 515 S HN 0.714 nan 8.310 nan 0.000 0.447 516 Q N 0.842 120.651 119.800 0.016 0.000 2.050 516 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 516 Q C 2.081 178.097 176.000 0.028 0.000 0.980 516 Q CA 1.464 57.279 55.803 0.019 0.000 0.840 516 Q CB -0.088 28.662 28.738 0.020 0.000 0.898 516 Q HN 0.194 nan 8.270 nan 0.000 0.424 517 K N 0.348 120.771 120.400 0.038 0.000 2.063 517 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 517 K C 1.846 178.474 176.600 0.046 0.000 1.048 517 K CA 1.291 57.608 56.287 0.051 0.000 0.928 517 K CB -0.319 32.224 32.500 0.072 0.000 0.713 517 K HN 0.276 nan 8.250 nan 0.000 0.442 518 L N -0.524 120.721 121.223 0.036 0.000 2.083 518 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 518 L C 2.141 179.028 176.870 0.028 0.000 1.083 518 L CA 0.766 55.625 54.840 0.032 0.000 0.752 518 L CB -0.415 41.657 42.059 0.021 0.000 0.899 518 L HN -0.015 nan 8.230 nan 0.000 0.433 519 V N 0.094 120.022 119.914 0.022 0.000 2.270 519 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 519 V C 2.572 178.680 176.094 0.024 0.000 1.043 519 V CA 1.899 64.210 62.300 0.019 0.000 1.014 519 V CB -0.533 31.297 31.823 0.012 0.000 0.645 519 V HN 0.446 nan 8.190 nan 0.000 0.447 520 K N 0.641 121.057 120.400 0.027 0.000 2.074 520 K HA -0.215 4.104 4.320 -0.000 0.000 0.209 520 K C 1.946 178.566 176.600 0.034 0.000 1.048 520 K CA 1.911 58.215 56.287 0.029 0.000 0.926 520 K CB -0.318 32.202 32.500 0.033 0.000 0.713 520 K HN 0.442 nan 8.250 nan 0.000 0.444 521 A N -0.185 122.659 122.820 0.040 0.000 2.167 521 A HA 0.166 4.486 4.320 -0.000 0.000 0.214 521 A C 1.429 179.037 177.584 0.039 0.000 1.151 521 A CA 1.032 53.096 52.037 0.044 0.000 0.735 521 A CB -0.351 18.683 19.000 0.056 0.000 0.802 521 A HN 0.635 nan 8.150 nan 0.000 0.467 522 G N -0.815 108.005 108.800 0.034 0.000 2.159 522 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 522 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 522 G C 0.789 175.712 174.900 0.037 0.000 0.977 522 G CA 0.454 45.574 45.100 0.033 0.000 0.652 522 G HN 0.454 nan 8.290 nan 0.000 0.531 523 I N 0.031 120.624 120.570 0.038 0.000 2.439 523 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 523 I C 2.648 178.791 176.117 0.043 0.000 1.139 523 I CA 1.138 62.462 61.300 0.040 0.000 1.438 523 I CB -0.279 37.744 38.000 0.038 0.000 1.085 523 I HN 0.191 nan 8.210 nan 0.000 0.427 524 V N 1.254 121.188 119.914 0.033 0.000 2.358 524 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 524 V C 2.541 178.655 176.094 0.032 0.000 1.047 524 V CA 1.974 64.290 62.300 0.026 0.000 1.035 524 V CB -0.639 31.190 31.823 0.010 0.000 0.658 524 V HN 0.391 nan 8.190 nan 0.000 0.452 525 K N 0.467 120.886 120.400 0.032 0.000 2.074 525 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 525 K C 1.985 178.619 176.600 0.057 0.000 1.048 525 K CA 1.917 58.225 56.287 0.035 0.000 0.926 525 K CB -0.526 31.993 32.500 0.031 0.000 0.713 525 K HN 0.320 nan 8.250 nan 0.000 0.444 526 L N 0.539 121.806 121.223 0.073 0.000 2.046 526 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 526 L C 2.092 179.084 176.870 0.204 0.000 1.077 526 L CA 1.845 56.756 54.840 0.118 0.000 0.747 526 L CB -0.331 41.781 42.059 0.088 0.000 0.896 526 L HN 0.270 nan 8.230 nan 0.000 0.432 527 V N -2.657 117.355 119.914 0.165 0.000 3.235 527 V HA 0.496 4.616 4.120 -0.000 0.000 0.259 527 V C 1.011 177.175 176.094 0.115 0.000 1.133 527 V CA 0.227 62.649 62.300 0.204 0.000 1.128 527 V CB -1.172 30.753 31.823 0.170 0.000 0.757 527 V HN 0.684 nan 8.190 nan 0.000 0.469 528 G N 0.551 109.392 108.800 0.068 0.000 3.209 528 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 528 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 528 G C -0.000 174.899 174.900 -0.001 0.000 1.065 528 G CA 0.160 45.276 45.100 0.027 0.000 0.812 528 G HN 0.435 nan 8.290 nan 0.000 0.573 529 E N 0.663 120.851 120.200 -0.020 0.000 2.160 529 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 529 E C 2.553 179.087 176.600 -0.110 0.000 0.991 529 E CA 1.652 58.021 56.400 -0.052 0.000 0.810 529 E CB 0.088 29.762 29.700 -0.042 0.000 0.742 529 E HN 0.670 nan 8.360 nan 0.000 0.466 530 Q N -0.047 119.696 119.800 -0.095 0.000 2.472 530 Q HA -0.080 4.260 4.340 -0.000 0.000 0.208 530 Q C 0.497 176.378 176.000 -0.199 0.000 0.958 530 Q CA 0.733 56.453 55.803 -0.138 0.000 0.932 530 Q CB 0.068 28.771 28.738 -0.057 0.000 1.007 530 Q HN 0.197 nan 8.270 nan 0.000 0.508 531 N N 0.350 118.977 118.700 -0.121 0.000 2.203 531 N HA 0.149 4.888 4.740 -0.000 0.000 0.207 531 N C -0.674 174.815 175.510 -0.034 0.000 1.130 531 N CA 0.036 53.084 53.050 -0.002 0.000 0.861 531 N CB 1.324 39.869 38.487 0.096 0.000 1.005 531 N HN -0.007 nan 8.380 nan 0.000 0.507 532 V N 1.509 121.283 119.914 -0.234 0.000 2.435 532 V HA 0.365 4.485 4.120 -0.000 0.000 0.290 532 V C -0.928 174.959 176.094 -0.346 0.000 1.030 532 V CA -0.601 61.614 62.300 -0.141 0.000 0.881 532 V CB 0.896 32.673 31.823 -0.076 0.000 0.983 532 V HN 0.041 nan 8.190 nan 0.000 0.445 533 Y N 5.001 125.311 120.300 0.017 0.000 2.391 533 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 533 Y C -1.753 174.149 175.900 0.004 0.000 0.965 533 Y CA -2.026 56.080 58.100 0.009 0.000 1.067 533 Y CB 2.240 40.705 38.460 0.009 0.000 1.199 533 Y HN 0.430 nan 8.280 nan 0.000 0.450 534 P HA -0.108 nan 4.420 nan 0.000 0.218 534 P C -0.340 176.998 177.300 0.064 0.000 1.148 534 P CA 1.201 64.340 63.100 0.065 0.000 0.822 534 P CB 0.557 32.281 31.700 0.041 0.000 0.784 535 V N -1.613 118.361 119.914 0.100 0.000 2.925 535 V HA 0.169 4.289 4.120 -0.000 0.000 0.311 535 V C 0.641 176.796 176.094 0.102 0.000 1.104 535 V CA -0.760 61.582 62.300 0.071 0.000 0.954 535 V CB 1.898 33.744 31.823 0.038 0.000 1.022 535 V HN -0.163 nan 8.190 nan 0.000 0.427 536 F N 2.549 122.466 119.950 -0.055 0.000 2.120 536 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 536 F C 2.074 177.827 175.800 -0.078 0.000 1.095 536 F CA 2.653 60.614 58.000 -0.064 0.000 1.249 536 F CB 0.005 38.967 39.000 -0.065 0.000 0.995 536 F HN 0.838 nan 8.300 nan 0.000 0.480 537 E N -0.353 119.721 120.200 -0.211 0.000 2.085 537 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 537 E C 2.519 178.941 176.600 -0.297 0.000 0.994 537 E CA 1.394 57.615 56.400 -0.299 0.000 0.801 537 E CB -0.827 28.820 29.700 -0.088 0.000 0.743 537 E HN 0.517 nan 8.360 nan 0.000 0.453 538 G N 0.443 109.120 108.800 -0.205 0.000 2.446 538 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 538 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 538 G C 1.646 176.102 174.900 -0.740 0.000 1.168 538 G CA 1.002 45.954 45.100 -0.246 0.000 0.771 538 G HN 0.431 nan 8.290 nan 0.000 0.551 539 A N 0.148 122.460 122.820 -0.847 0.000 1.930 539 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 539 A C 2.342 179.537 177.584 -0.648 0.000 1.175 539 A CA 1.684 53.092 52.037 -1.049 0.000 0.627 539 A CB -0.367 18.399 19.000 -0.390 0.000 0.815 539 A HN 0.455 nan 8.150 nan 0.000 0.443 540 L N -0.322 120.516 121.223 -0.642 0.000 2.044 540 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 540 L C 2.541 179.166 176.870 -0.408 0.000 1.075 540 L CA 2.580 57.084 54.840 -0.561 0.000 0.747 540 L CB -1.018 40.546 42.059 -0.825 0.000 0.903 540 L HN 0.333 nan 8.230 nan 0.000 0.435 541 S N -0.447 115.045 115.700 -0.347 0.000 2.368 541 S HA -0.275 4.195 4.470 -0.000 0.000 0.226 541 S C 2.150 176.632 174.600 -0.197 0.000 1.044 541 S CA 1.749 59.834 58.200 -0.192 0.000 1.062 541 S CB -0.657 62.494 63.200 -0.081 0.000 0.931 541 S HN 0.683 nan 8.310 nan 0.000 0.440 542 A N 0.973 123.641 122.820 -0.253 0.000 1.969 542 A HA 0.260 4.580 4.320 -0.000 0.000 0.218 542 A C 2.418 179.924 177.584 -0.131 0.000 1.169 542 A CA 1.805 53.751 52.037 -0.152 0.000 0.635 542 A CB -1.206 17.712 19.000 -0.137 0.000 0.810 542 A HN 0.775 nan 8.150 nan 0.000 0.445 543 A N -0.105 122.595 122.820 -0.199 0.000 1.873 543 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 543 A C 2.123 179.609 177.584 -0.163 0.000 1.186 543 A CA 1.381 53.333 52.037 -0.142 0.000 0.616 543 A CB -0.609 18.305 19.000 -0.144 0.000 0.823 543 A HN 0.451 nan 8.150 nan 0.000 0.442 544 L N -0.525 120.530 121.223 -0.280 0.000 2.083 544 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 544 L C 2.752 179.477 176.870 -0.241 0.000 1.083 544 L CA 1.730 56.339 54.840 -0.385 0.000 0.752 544 L CB -0.816 40.707 42.059 -0.894 0.000 0.899 544 L HN 0.357 nan 8.230 nan 0.000 0.433 545 T N -1.199 113.273 114.554 -0.138 0.000 2.737 545 T HA -0.217 4.133 4.350 -0.000 0.000 0.265 545 T C 1.776 176.474 174.700 -0.003 0.000 1.038 545 T CA 1.368 63.477 62.100 0.014 0.000 1.144 545 T CB -0.107 68.796 68.868 0.058 0.000 0.866 545 T HN 0.364 nan 8.240 nan 0.000 0.434 546 E N 0.654 120.842 120.200 -0.019 0.000 2.085 546 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 546 E C 2.130 178.722 176.600 -0.013 0.000 0.994 546 E CA 1.077 57.474 56.400 -0.006 0.000 0.801 546 E CB -0.259 29.442 29.700 0.001 0.000 0.743 546 E HN 0.479 nan 8.360 nan 0.000 0.453 547 I N 0.781 121.332 120.570 -0.032 0.000 2.226 547 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 547 I C 2.278 178.385 176.117 -0.016 0.000 1.100 547 I CA 1.401 62.684 61.300 -0.028 0.000 1.374 547 I CB -0.186 37.785 38.000 -0.047 0.000 1.057 547 I HN 0.150 nan 8.210 nan 0.000 0.413 548 E N 0.770 120.964 120.200 -0.011 0.000 2.150 548 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 548 E C 1.411 178.017 176.600 0.010 0.000 0.985 548 E CA 0.840 57.245 56.400 0.008 0.000 0.814 548 E CB -0.090 29.633 29.700 0.038 0.000 0.752 548 E HN 0.443 nan 8.360 nan 0.000 0.466 549 A N 1.496 124.322 122.820 0.009 0.000 3.004 549 A HA 0.048 4.368 4.320 -0.000 0.000 0.252 549 A C 0.159 177.745 177.584 0.005 0.000 1.802 549 A CA 0.400 52.442 52.037 0.009 0.000 1.424 549 A CB -0.465 18.542 19.000 0.011 0.000 1.005 549 A HN 0.166 nan 8.150 nan 0.000 0.631 550 Q N 0.000 119.802 119.800 0.003 0.000 2.315 550 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 550 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 550 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 550 Q HN 0.000 nan 8.270 nan 0.000 0.481