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 3bwe_1_C DATA FIRST_RESID 402 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 402 A HA 0.000 nan 4.320 nan 0.000 0.244 402 A C 0.000 177.581 177.584 -0.006 0.000 1.274 402 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 402 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 403 S N -0.147 115.549 115.700 -0.006 0.000 2.570 403 S HA 0.504 4.971 4.470 -0.006 0.000 0.286 403 S C -1.630 172.972 174.600 0.002 0.000 1.143 403 S CA -0.644 57.556 58.200 -0.000 0.000 0.921 403 S CB 0.947 64.148 63.200 0.002 0.000 1.108 403 S HN 0.723 nan 8.310 nan 0.000 0.456 404 K N 3.044 123.448 120.400 0.008 0.000 2.355 404 K HA 0.327 4.644 4.320 -0.006 0.000 0.270 404 K C -0.045 176.579 176.600 0.040 0.000 1.003 404 K CA -0.001 56.297 56.287 0.018 0.000 0.957 404 K CB 0.308 32.816 32.500 0.014 0.000 0.939 404 K HN 0.607 nan 8.250 nan 0.000 0.482 405 R N 0.610 121.153 120.500 0.071 0.000 2.561 405 R HA 0.554 4.891 4.340 -0.006 0.000 0.297 405 R C -0.777 175.684 176.300 0.268 0.000 0.969 405 R CA -0.739 55.460 56.100 0.165 0.000 0.879 405 R CB 2.002 32.374 30.300 0.120 0.000 1.178 405 R HN 0.630 nan 8.270 nan 0.000 0.445 406 A N 3.519 126.458 122.820 0.199 0.000 2.350 406 A HA 0.547 4.864 4.320 -0.006 0.000 0.324 406 A C -1.027 176.427 177.584 -0.217 0.000 1.118 406 A CA -0.730 51.333 52.037 0.043 0.000 0.783 406 A CB 1.248 20.237 19.000 -0.017 0.000 1.236 406 A HN 0.661 nan 8.150 nan 0.000 0.457 407 L N 3.401 124.377 121.223 -0.411 0.000 2.280 407 L HA 0.561 4.897 4.340 -0.006 0.000 0.287 407 L C -1.366 175.335 176.870 -0.282 0.000 1.023 407 L CA -0.585 53.862 54.840 -0.655 0.000 0.819 407 L CB 1.318 42.877 42.059 -0.834 0.000 1.212 407 L HN 0.465 nan 8.230 nan 0.000 0.420 408 V N 6.621 126.409 119.914 -0.210 0.000 2.357 408 V HA 0.359 4.476 4.120 -0.006 0.000 0.284 408 V C 0.379 176.419 176.094 -0.090 0.000 1.018 408 V CA -0.441 61.797 62.300 -0.104 0.000 0.841 408 V CB 1.665 33.449 31.823 -0.065 0.000 0.991 408 V HN 0.551 nan 8.190 nan 0.000 0.437 409 I N 6.047 126.581 120.570 -0.061 0.000 2.301 409 I HA 0.307 4.474 4.170 -0.006 0.000 0.292 409 I C -0.141 175.962 176.117 -0.024 0.000 1.046 409 I CA -0.129 61.145 61.300 -0.043 0.000 1.282 409 I CB 0.992 38.974 38.000 -0.030 0.000 1.409 409 I HN 0.392 nan 8.210 nan 0.000 0.484 410 L N 7.029 128.238 121.223 -0.024 0.000 2.264 410 L HA 0.592 4.928 4.340 -0.006 0.000 0.287 410 L C 0.188 177.051 176.870 -0.011 0.000 1.039 410 L CA -0.219 54.610 54.840 -0.017 0.000 0.829 410 L CB 0.909 42.957 42.059 -0.018 0.000 1.211 410 L HN 0.713 nan 8.230 nan 0.000 0.427 411 A N 4.314 127.129 122.820 -0.008 0.000 2.311 411 A HA 0.464 4.781 4.320 -0.006 0.000 0.334 411 A C -0.587 176.993 177.584 -0.007 0.000 1.139 411 A CA -0.791 51.243 52.037 -0.004 0.000 0.830 411 A CB 1.195 20.197 19.000 0.002 0.000 1.234 411 A HN 0.636 nan 8.150 nan 0.000 0.483 412 K N 0.691 121.088 120.400 -0.005 0.000 2.466 412 K HA 0.319 4.635 4.320 -0.006 0.000 0.278 412 K C 0.966 177.560 176.600 -0.010 0.000 1.048 412 K CA 1.666 57.949 56.287 -0.007 0.000 1.088 412 K CB -0.582 31.915 32.500 -0.004 0.000 0.884 412 K HN 2.029 nan 8.250 nan 0.000 0.478 413 G N 2.111 110.904 108.800 -0.013 0.000 2.132 413 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.228 413 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.228 413 G C 0.228 175.115 174.900 -0.023 0.000 1.000 413 G CA -0.023 45.066 45.100 -0.018 0.000 0.693 413 G HN 0.957 nan 8.290 nan 0.000 0.515 414 A N -0.355 122.452 122.820 -0.021 0.000 2.366 414 A HA 0.588 4.904 4.320 -0.006 0.000 0.249 414 A C 0.688 178.254 177.584 -0.031 0.000 1.084 414 A CA 0.006 52.028 52.037 -0.026 0.000 0.794 414 A CB 0.427 19.415 19.000 -0.021 0.000 1.034 414 A HN 0.308 nan 8.150 nan 0.000 0.491 415 E N 1.290 121.467 120.200 -0.039 0.000 2.129 415 E HA 0.167 4.514 4.350 -0.006 0.000 0.283 415 E C 0.189 176.769 176.600 -0.034 0.000 1.080 415 E CA 0.038 56.413 56.400 -0.041 0.000 0.867 415 E CB 0.115 29.782 29.700 -0.055 0.000 1.056 415 E HN 0.643 nan 8.360 nan 0.000 0.404 419 T N -0.993 113.548 114.554 -0.022 0.000 3.018 419 T HA 0.125 4.472 4.350 -0.006 0.000 0.246 419 T C 1.868 176.554 174.700 -0.023 0.000 1.026 419 T CA 0.837 62.932 62.100 -0.009 0.000 1.081 419 T CB 0.296 69.156 68.868 -0.014 0.000 0.970 419 T HN -0.027 nan 8.240 nan 0.000 0.475 420 V N 1.658 121.549 119.914 -0.039 0.000 2.323 420 V HA 0.065 4.182 4.120 -0.006 0.000 0.244 420 V C 2.634 178.680 176.094 -0.080 0.000 1.041 420 V CA 1.491 63.763 62.300 -0.047 0.000 1.025 420 V CB -0.541 31.257 31.823 -0.040 0.000 0.656 420 V HN 0.486 nan 8.190 nan 0.000 0.451 421 I N 0.220 120.708 120.570 -0.137 0.000 2.127 421 I HA -0.191 3.975 4.170 -0.006 0.000 0.241 421 I C -0.103 175.903 176.117 -0.184 0.000 1.075 421 I CA 1.967 63.108 61.300 -0.265 0.000 1.334 421 I CB -1.505 36.204 38.000 -0.485 0.000 1.040 421 I HN 0.356 nan 8.210 nan 0.000 0.405 422 P HA -0.119 nan 4.420 nan 0.000 0.215 422 P C 1.978 179.242 177.300 -0.059 0.000 1.153 422 P CA 1.152 64.216 63.100 -0.059 0.000 0.853 422 P CB 0.041 31.755 31.700 0.023 0.000 0.788 423 V N 0.459 120.346 119.914 -0.044 0.000 2.255 423 V HA -0.281 3.835 4.120 -0.006 0.000 0.247 423 V C 2.275 178.351 176.094 -0.029 0.000 1.051 423 V CA 2.269 64.549 62.300 -0.034 0.000 1.018 423 V CB -1.155 30.652 31.823 -0.028 0.000 0.641 423 V HN 0.190 nan 8.190 nan 0.000 0.445 424 D N -0.047 120.333 120.400 -0.033 0.000 2.087 424 D HA -0.109 4.528 4.640 -0.006 0.000 0.192 424 D C 1.245 177.543 176.300 -0.004 0.000 0.993 424 D CA 1.203 55.194 54.000 -0.014 0.000 0.828 424 D CB -0.218 40.573 40.800 -0.014 0.000 0.968 424 D HN 0.220 nan 8.370 nan 0.000 0.448 428 R N 1.031 121.538 120.500 0.011 0.000 2.148 428 R HA 0.095 4.432 4.340 -0.006 0.000 0.227 428 R C 1.656 177.964 176.300 0.013 0.000 1.103 428 R CA 1.473 57.583 56.100 0.017 0.000 0.983 428 R CB -0.002 30.315 30.300 0.028 0.000 0.874 428 R HN 0.119 nan 8.270 nan 0.000 0.451 429 A N 0.013 122.839 122.820 0.009 0.000 2.259 429 A HA 0.242 4.558 4.320 -0.006 0.000 0.208 429 A C 1.427 179.013 177.584 0.004 0.000 1.201 429 A CA 0.688 52.728 52.037 0.005 0.000 0.824 429 A CB -0.215 18.784 19.000 -0.002 0.000 0.838 429 A HN 0.441 nan 8.150 nan 0.000 0.485 430 G N -0.505 108.298 108.800 0.006 0.000 2.205 430 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.261 430 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.261 430 G C 0.381 175.285 174.900 0.007 0.000 0.980 430 G CA 0.325 45.428 45.100 0.006 0.000 0.632 430 G HN 1.174 nan 8.290 nan 0.000 0.533 431 I N 0.321 120.895 120.570 0.006 0.000 2.472 431 I HA 0.677 4.844 4.170 -0.006 0.000 0.290 431 I C -0.055 176.074 176.117 0.020 0.000 1.016 431 I CA -0.912 60.395 61.300 0.012 0.000 1.348 431 I CB 0.681 38.686 38.000 0.008 0.000 1.417 431 I HN -0.094 nan 8.210 nan 0.000 0.521 432 K N 6.165 126.585 120.400 0.034 0.000 2.316 432 K HA 0.367 4.683 4.320 -0.006 0.000 0.289 432 K C -1.003 175.635 176.600 0.064 0.000 1.070 432 K CA -0.156 56.158 56.287 0.046 0.000 0.928 432 K CB 1.183 33.715 32.500 0.053 0.000 1.039 432 K HN 0.443 nan 8.250 nan 0.000 0.480 433 V N 3.131 123.068 119.914 0.038 0.000 2.435 433 V HA 0.371 4.488 4.120 -0.006 0.000 0.290 433 V C -0.128 175.976 176.094 0.015 0.000 1.030 433 V CA -0.731 61.579 62.300 0.016 0.000 0.881 433 V CB 1.921 33.738 31.823 -0.009 0.000 0.983 433 V HN 0.706 nan 8.190 nan 0.000 0.445 434 T N 4.074 118.619 114.554 -0.017 0.000 2.791 434 T HA 0.411 4.758 4.350 -0.006 0.000 0.288 434 T C -0.297 174.358 174.700 -0.074 0.000 0.999 434 T CA -0.333 61.756 62.100 -0.019 0.000 0.952 434 T CB 1.400 70.283 68.868 0.025 0.000 0.938 434 T HN 0.346 nan 8.240 nan 0.000 0.444 435 V N 3.424 123.314 119.914 -0.041 0.000 2.353 435 V HA 0.541 4.657 4.120 -0.006 0.000 0.264 435 V C 0.561 176.631 176.094 -0.040 0.000 1.049 435 V CA -0.813 61.461 62.300 -0.044 0.000 0.896 435 V CB 0.295 32.103 31.823 -0.026 0.000 1.025 435 V HN 1.030 nan 8.190 nan 0.000 0.475 436 A N 4.341 127.126 122.820 -0.058 0.000 2.260 436 A HA 0.683 5.000 4.320 -0.006 0.000 0.312 436 A C 0.767 178.333 177.584 -0.029 0.000 1.321 436 A CA -0.115 51.897 52.037 -0.043 0.000 0.928 436 A CB 0.453 19.415 19.000 -0.064 0.000 1.158 436 A HN 0.932 nan 8.150 nan 0.000 0.542 437 G N 1.678 110.468 108.800 -0.017 0.000 2.360 437 G HA2 0.372 4.328 3.960 -0.006 0.000 0.279 437 G HA3 0.372 4.328 3.960 -0.006 0.000 0.279 437 G C 0.743 175.638 174.900 -0.009 0.000 1.189 437 G CA -0.293 44.800 45.100 -0.012 0.000 0.941 437 G HN 0.883 nan 8.290 nan 0.000 0.445 438 L N 3.541 124.759 121.223 -0.008 0.000 2.042 438 L HA -0.084 4.252 4.340 -0.006 0.000 0.210 438 L C 2.703 179.572 176.870 -0.001 0.000 1.076 438 L CA 2.786 57.623 54.840 -0.005 0.000 0.749 438 L CB -0.144 41.915 42.059 0.000 0.000 0.893 438 L HN 0.526 nan 8.230 nan 0.000 0.432 439 A N -1.798 121.021 122.820 -0.001 0.000 2.208 439 A HA 0.524 4.840 4.320 -0.006 0.000 0.209 439 A C 1.191 178.775 177.584 0.000 0.000 1.161 439 A CA 0.767 52.804 52.037 0.001 0.000 0.782 439 A CB -0.578 18.423 19.000 0.001 0.000 0.816 439 A HN 0.669 nan 8.150 nan 0.000 0.477 440 G N -2.545 106.255 108.800 -0.000 0.000 2.347 440 G HA2 0.417 4.374 3.960 -0.006 0.000 0.224 440 G HA3 0.417 4.374 3.960 -0.006 0.000 0.224 440 G C 0.442 175.342 174.900 0.000 0.000 1.318 440 G CA 0.399 45.500 45.100 0.001 0.000 1.016 440 G HN 0.732 nan 8.290 nan 0.000 0.469 441 K N -0.330 120.070 120.400 0.001 0.000 2.353 441 K HA 0.441 4.758 4.320 -0.006 0.000 0.195 441 K C 0.636 177.236 176.600 0.000 0.000 1.031 441 K CA 1.283 57.571 56.287 0.001 0.000 1.079 441 K CB -0.153 32.349 32.500 0.003 0.000 0.857 441 K HN 0.555 nan 8.250 nan 0.000 0.535 442 D N 1.333 121.733 120.400 -0.000 0.000 2.368 442 D HA 0.213 4.849 4.640 -0.006 0.000 0.240 442 D C -2.385 173.914 176.300 -0.002 0.000 1.169 442 D CA -1.873 52.127 54.000 -0.001 0.000 0.906 442 D CB 0.719 41.519 40.800 -0.000 0.000 1.187 442 D HN 0.073 nan 8.370 nan 0.000 0.435 443 P HA 0.018 nan 4.420 nan 0.000 0.266 443 P C -0.704 176.594 177.300 -0.004 0.000 1.195 443 P CA 0.006 63.104 63.100 -0.003 0.000 0.768 443 P CB 0.566 32.265 31.700 -0.002 0.000 0.838 444 V N 3.924 123.835 119.914 -0.005 0.000 2.435 444 V HA 0.248 4.365 4.120 -0.006 0.000 0.290 444 V C 0.274 176.363 176.094 -0.007 0.000 1.030 444 V CA -0.386 61.910 62.300 -0.006 0.000 0.881 444 V CB 1.321 33.139 31.823 -0.008 0.000 0.983 444 V HN 0.480 nan 8.190 nan 0.000 0.445 445 Q N 3.502 123.297 119.800 -0.007 0.000 2.360 445 Q HA 0.324 4.660 4.340 -0.006 0.000 0.254 445 Q C -0.533 175.461 176.000 -0.010 0.000 0.975 445 Q CA -0.495 55.303 55.803 -0.008 0.000 0.912 445 Q CB 0.989 29.723 28.738 -0.007 0.000 1.212 445 Q HN 0.897 nan 8.270 nan 0.000 0.452 446 C N 1.425 120.718 119.300 -0.012 0.000 2.574 446 C HA 0.118 4.575 4.460 -0.006 0.000 0.335 446 C C 2.322 177.302 174.990 -0.017 0.000 1.493 446 C CA 0.076 59.085 59.018 -0.015 0.000 2.217 446 C CB 0.666 28.396 27.740 -0.016 0.000 2.056 446 C HN 1.068 nan 8.230 nan 0.000 0.607 447 S N 0.454 116.141 115.700 -0.022 0.000 2.402 447 S HA -0.187 4.280 4.470 -0.006 0.000 0.233 447 S C 1.214 175.801 174.600 -0.021 0.000 1.030 447 S CA 1.517 59.702 58.200 -0.025 0.000 1.003 447 S CB -0.303 62.876 63.200 -0.035 0.000 0.813 447 S HN 0.740 nan 8.310 nan 0.000 0.477 448 R N 0.892 121.381 120.500 -0.018 0.000 2.633 448 R HA 0.324 4.661 4.340 -0.006 0.000 0.348 448 R C -0.318 175.976 176.300 -0.010 0.000 1.100 448 R CA 0.196 56.288 56.100 -0.013 0.000 1.068 448 R CB -0.359 29.935 30.300 -0.011 0.000 1.351 448 R HN 0.301 nan 8.270 nan 0.000 0.575 449 D N -1.111 119.283 120.400 -0.010 0.000 3.079 449 D HA -0.168 4.469 4.640 -0.006 0.000 0.214 449 D C 0.052 176.348 176.300 -0.006 0.000 1.145 449 D CA 1.311 55.306 54.000 -0.008 0.000 0.958 449 D CB -1.324 39.472 40.800 -0.006 0.000 1.117 449 D HN 0.278 nan 8.370 nan 0.000 0.416 450 V N -0.999 118.911 119.914 -0.007 0.000 2.686 450 V HA 0.427 4.543 4.120 -0.006 0.000 0.295 450 V C 0.433 176.523 176.094 -0.006 0.000 1.055 450 V CA -0.429 61.868 62.300 -0.005 0.000 1.050 450 V CB 1.970 33.790 31.823 -0.005 0.000 0.984 450 V HN -0.074 nan 8.190 nan 0.000 0.482 451 V N 7.214 127.125 119.914 -0.005 0.000 2.350 451 V HA 0.461 4.577 4.120 -0.006 0.000 0.276 451 V C 0.252 176.343 176.094 -0.005 0.000 1.028 451 V CA -0.295 62.002 62.300 -0.005 0.000 0.860 451 V CB 0.939 32.759 31.823 -0.004 0.000 0.990 451 V HN 0.808 nan 8.190 nan 0.000 0.453 452 I N 3.762 124.328 120.570 -0.006 0.000 2.392 452 I HA 0.333 4.500 4.170 -0.006 0.000 0.295 452 I C -0.137 175.977 176.117 -0.006 0.000 0.985 452 I CA -0.252 61.044 61.300 -0.007 0.000 1.221 452 I CB 1.605 39.599 38.000 -0.009 0.000 1.366 452 I HN 0.516 nan 8.210 nan 0.000 0.467 453 C N 7.672 126.969 119.300 -0.004 0.000 2.225 453 C HA 0.329 4.786 4.460 -0.006 0.000 0.328 453 C C -1.807 173.181 174.990 -0.004 0.000 1.187 453 C CA -1.276 57.740 59.018 -0.003 0.000 1.665 453 C CB -0.458 27.281 27.740 -0.001 0.000 2.253 453 C HN 0.503 nan 8.230 nan 0.000 0.497 454 P HA 0.044 nan 4.420 nan 0.000 0.266 454 P C 0.439 177.738 177.300 -0.002 0.000 1.193 454 P CA 0.388 63.484 63.100 -0.006 0.000 0.770 454 P CB 0.676 32.372 31.700 -0.006 0.000 0.836 455 D N 0.214 120.613 120.400 -0.002 0.000 2.289 455 D HA 0.202 4.839 4.640 -0.006 0.000 0.207 455 D C 0.714 177.020 176.300 0.009 0.000 0.966 455 D CA 1.024 55.026 54.000 0.004 0.000 0.868 455 D CB 0.260 41.063 40.800 0.007 0.000 0.943 455 D HN 0.470 nan 8.370 nan 0.000 0.514 456 A N -0.535 122.289 122.820 0.006 0.000 2.415 456 A HA 0.440 4.757 4.320 -0.006 0.000 0.294 456 A C -0.728 176.859 177.584 0.005 0.000 1.019 456 A CA -0.383 51.660 52.037 0.010 0.000 0.603 456 A CB 0.197 19.209 19.000 0.021 0.000 1.382 456 A HN 0.017 nan 8.150 nan 0.000 0.483 457 S N -0.137 115.568 115.700 0.008 0.000 2.617 457 S HA 0.532 4.999 4.470 -0.006 0.000 0.269 457 S C 1.159 175.763 174.600 0.007 0.000 1.292 457 S CA -0.154 58.049 58.200 0.005 0.000 1.010 457 S CB 0.820 64.023 63.200 0.006 0.000 0.944 457 S HN 1.164 nan 8.310 nan 0.000 0.536 458 L N 0.700 121.923 121.223 0.000 0.000 1.989 458 L HA -0.141 4.196 4.340 -0.006 0.000 0.211 458 L C 2.812 179.691 176.870 0.015 0.000 1.071 458 L CA 2.212 57.052 54.840 -0.000 0.000 0.749 458 L CB -0.817 41.238 42.059 -0.008 0.000 0.890 458 L HN 1.021 nan 8.230 nan 0.000 0.431 459 E N -0.124 120.083 120.200 0.011 0.000 2.108 459 E HA -0.319 4.028 4.350 -0.006 0.000 0.203 459 E C 1.612 178.226 176.600 0.023 0.000 1.022 459 E CA 2.329 58.737 56.400 0.014 0.000 0.823 459 E CB 0.085 29.790 29.700 0.009 0.000 0.744 459 E HN 0.519 nan 8.360 nan 0.000 0.456 460 D N -0.703 119.712 120.400 0.025 0.000 2.091 460 D HA -0.058 4.578 4.640 -0.006 0.000 0.199 460 D C 1.775 178.108 176.300 0.056 0.000 0.980 460 D CA 1.480 55.499 54.000 0.032 0.000 0.831 460 D CB -0.314 40.502 40.800 0.027 0.000 0.987 460 D HN 0.277 nan 8.370 nan 0.000 0.460 461 A N 0.660 123.523 122.820 0.072 0.000 1.978 461 A HA -0.198 4.118 4.320 -0.006 0.000 0.220 461 A C 2.029 179.740 177.584 0.211 0.000 1.170 461 A CA 1.306 53.430 52.037 0.145 0.000 0.636 461 A CB -0.398 18.663 19.000 0.102 0.000 0.810 461 A HN -0.036 nan 8.150 nan 0.000 0.448 462 K N 0.415 120.894 120.400 0.132 0.000 2.147 462 K HA -0.071 4.245 4.320 -0.006 0.000 0.205 462 K C 1.702 178.355 176.600 0.088 0.000 1.049 462 K CA 1.384 57.749 56.287 0.131 0.000 0.936 462 K CB -0.243 32.297 32.500 0.066 0.000 0.722 462 K HN 0.574 nan 8.250 nan 0.000 0.446 463 K N 0.474 120.909 120.400 0.058 0.000 2.217 463 K HA -0.051 4.266 4.320 -0.006 0.000 0.202 463 K C 0.470 177.071 176.600 0.002 0.000 1.051 463 K CA 0.492 56.794 56.287 0.024 0.000 0.952 463 K CB 0.134 32.645 32.500 0.018 0.000 0.736 463 K HN -0.012 nan 8.250 nan 0.000 0.453 464 E N 1.565 121.773 120.200 0.013 0.000 2.467 464 E HA 0.071 4.418 4.350 -0.006 0.000 0.321 464 E C 0.568 177.053 176.600 -0.193 0.000 1.388 464 E CA 0.137 56.507 56.400 -0.051 0.000 1.508 464 E CB -0.748 28.953 29.700 0.000 0.000 1.250 464 E HN 0.411 nan 8.360 nan 0.000 0.500 465 G N 2.945 111.658 108.800 -0.145 0.000 2.682 465 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.256 465 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.256 465 G C -2.311 172.428 174.900 -0.269 0.000 1.333 465 G CA -0.480 44.509 45.100 -0.185 0.000 0.904 465 G HN 0.346 nan 8.290 nan 0.000 0.569 466 P HA 0.627 nan 4.420 nan 0.000 0.285 466 P C -1.259 175.847 177.300 -0.324 0.000 1.269 466 P CA -0.502 62.499 63.100 -0.165 0.000 0.844 466 P CB 1.020 32.683 31.700 -0.062 0.000 1.094 467 Y N -0.711 119.586 120.300 -0.005 0.000 2.549 467 Y HA 0.225 4.775 4.550 -0.002 0.000 0.339 467 Y C 1.306 177.202 175.900 -0.007 0.000 1.053 467 Y CA -0.231 57.865 58.100 -0.006 0.000 1.105 467 Y CB 1.048 39.505 38.460 -0.006 0.000 1.258 467 Y HN 0.270 nan 8.280 nan 0.000 0.478 468 D N 0.159 120.646 120.400 0.145 0.000 2.347 468 D HA 0.082 4.718 4.640 -0.006 0.000 0.215 468 D C -0.620 175.721 176.300 0.069 0.000 0.976 468 D CA 0.875 54.920 54.000 0.075 0.000 0.884 468 D CB 0.585 41.412 40.800 0.044 0.000 0.915 468 D HN 0.129 nan 8.370 nan 0.000 0.526 469 V N -0.528 119.442 119.914 0.094 0.000 3.177 469 V HA 0.410 4.526 4.120 -0.006 0.000 0.287 469 V C -2.017 174.089 176.094 0.021 0.000 1.465 469 V CA -1.051 61.275 62.300 0.043 0.000 1.020 469 V CB 2.285 34.107 31.823 -0.003 0.000 1.152 469 V HN -0.244 nan 8.190 nan 0.000 0.448 470 V N 6.589 126.505 119.914 0.004 0.000 2.531 470 V HA 0.863 4.980 4.120 -0.006 0.000 0.301 470 V C -0.916 175.179 176.094 0.003 0.000 1.034 470 V CA 0.174 62.456 62.300 -0.030 0.000 0.865 470 V CB 1.856 33.673 31.823 -0.010 0.000 0.995 470 V HN 1.775 nan 8.190 nan 0.000 0.424 471 V N 6.398 126.309 119.914 -0.005 0.000 2.513 471 V HA 0.712 4.829 4.120 -0.006 0.000 0.299 471 V C -0.841 175.294 176.094 0.069 0.000 1.035 471 V CA -0.638 61.705 62.300 0.071 0.000 0.889 471 V CB 1.611 33.485 31.823 0.085 0.000 0.988 471 V HN 0.814 nan 8.190 nan 0.000 0.440 472 L N 6.452 127.736 121.223 0.102 0.000 2.294 472 L HA 0.576 4.912 4.340 -0.006 0.000 0.283 472 L C -2.399 174.487 176.870 0.026 0.000 1.015 472 L CA -1.661 53.210 54.840 0.053 0.000 0.831 472 L CB 1.898 43.986 42.059 0.049 0.000 1.217 472 L HN 0.458 nan 8.230 nan 0.000 0.420 473 P HA 0.188 nan 4.420 nan 0.000 0.275 473 P C 0.140 177.403 177.300 -0.063 0.000 1.266 473 P CA -0.236 62.844 63.100 -0.033 0.000 0.793 473 P CB 0.842 32.531 31.700 -0.018 0.000 1.074 474 G N -1.086 107.660 108.800 -0.090 0.000 2.582 474 G HA2 0.538 4.494 3.960 -0.006 0.000 0.232 474 G HA3 0.538 4.494 3.960 -0.006 0.000 0.232 474 G C -0.172 174.686 174.900 -0.071 0.000 1.458 474 G CA -0.422 44.624 45.100 -0.089 0.000 1.062 474 G HN 0.822 nan 8.290 nan 0.000 0.566 475 G N -1.188 107.563 108.800 -0.082 0.000 3.225 475 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.686 475 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.686 475 G C 0.526 175.386 174.900 -0.067 0.000 1.105 475 G CA 0.439 45.496 45.100 -0.071 0.000 0.831 475 G HN 0.727 nan 8.290 nan 0.000 0.578 476 N N 0.790 119.446 118.700 -0.073 0.000 2.036 476 N HA -0.121 4.615 4.740 -0.006 0.000 0.195 476 N C 2.337 177.822 175.510 -0.042 0.000 1.037 476 N CA 1.874 54.887 53.050 -0.062 0.000 0.855 476 N CB -0.073 38.377 38.487 -0.062 0.000 1.033 476 N HN 0.645 nan 8.380 nan 0.000 0.423 477 L N 0.240 121.442 121.223 -0.035 0.000 2.072 477 L HA -0.022 4.315 4.340 -0.006 0.000 0.205 477 L C 2.306 179.165 176.870 -0.019 0.000 1.079 477 L CA 1.483 56.309 54.840 -0.024 0.000 0.752 477 L CB -1.016 41.031 42.059 -0.020 0.000 0.906 477 L HN 0.229 nan 8.230 nan 0.000 0.436 478 G N -0.489 108.297 108.800 -0.023 0.000 2.446 478 G HA2 -0.338 3.618 3.960 -0.006 0.000 0.217 478 G HA3 -0.338 3.618 3.960 -0.006 0.000 0.217 478 G C 1.647 176.539 174.900 -0.013 0.000 1.168 478 G CA 0.894 45.983 45.100 -0.017 0.000 0.771 478 G HN 0.550 nan 8.290 nan 0.000 0.551 479 A N 0.100 122.907 122.820 -0.023 0.000 1.933 479 A HA -0.100 4.216 4.320 -0.006 0.000 0.218 479 A C 2.298 179.874 177.584 -0.013 0.000 1.175 479 A CA 2.088 54.113 52.037 -0.020 0.000 0.628 479 A CB -0.499 18.480 19.000 -0.036 0.000 0.814 479 A HN 0.498 nan 8.150 nan 0.000 0.444 480 Q N -0.277 119.513 119.800 -0.015 0.000 2.084 480 Q HA -0.200 4.137 4.340 -0.006 0.000 0.202 480 Q C 1.693 177.696 176.000 0.005 0.000 0.978 480 Q CA 1.653 57.449 55.803 -0.010 0.000 0.844 480 Q CB -0.165 28.566 28.738 -0.012 0.000 0.898 480 Q HN 0.657 nan 8.270 nan 0.000 0.426 481 N N 0.403 119.109 118.700 0.008 0.000 2.166 481 N HA -0.133 4.604 4.740 -0.006 0.000 0.186 481 N C 1.834 177.370 175.510 0.044 0.000 1.019 481 N CA 1.084 54.147 53.050 0.020 0.000 0.856 481 N CB -0.175 38.319 38.487 0.012 0.000 0.993 481 N HN 0.315 nan 8.380 nan 0.000 0.426 482 L N 0.336 121.590 121.223 0.051 0.000 2.156 482 L HA -0.019 4.318 4.340 -0.006 0.000 0.208 482 L C 2.164 179.150 176.870 0.192 0.000 1.095 482 L CA 0.640 55.542 54.840 0.103 0.000 0.770 482 L CB -0.292 41.818 42.059 0.084 0.000 0.914 482 L HN 0.033 nan 8.230 nan 0.000 0.439 483 S N -0.128 115.613 115.700 0.069 0.000 2.402 483 S HA -0.135 4.331 4.470 -0.006 0.000 0.229 483 S C 1.496 176.107 174.600 0.018 0.000 1.021 483 S CA 1.106 59.268 58.200 -0.065 0.000 0.974 483 S CB -0.148 62.997 63.200 -0.093 0.000 0.800 483 S HN 0.498 nan 8.310 nan 0.000 0.484 484 E N 0.856 121.100 120.200 0.073 0.000 2.465 484 E HA 0.175 4.522 4.350 -0.006 0.000 0.191 484 E C -0.025 176.648 176.600 0.123 0.000 1.053 484 E CA -0.172 56.279 56.400 0.085 0.000 0.869 484 E CB 0.354 30.080 29.700 0.044 0.000 0.977 484 E HN 0.077 nan 8.360 nan 0.000 0.483 485 S N 0.475 116.281 115.700 0.176 0.000 2.411 485 S HA 0.370 4.837 4.470 -0.006 0.000 0.294 485 S C 0.977 175.601 174.600 0.039 0.000 1.115 485 S CA -0.317 57.941 58.200 0.097 0.000 1.071 485 S CB 0.971 64.209 63.200 0.062 0.000 0.967 485 S HN 0.311 nan 8.310 nan 0.000 0.488 486 A N 4.950 127.778 122.820 0.013 0.000 2.015 486 A HA 0.119 4.436 4.320 -0.006 0.000 0.219 486 A C 2.238 179.769 177.584 -0.087 0.000 1.163 486 A CA 1.580 53.596 52.037 -0.036 0.000 0.646 486 A CB -0.844 18.151 19.000 -0.008 0.000 0.806 486 A HN 1.020 nan 8.150 nan 0.000 0.448 487 A N -0.559 122.226 122.820 -0.059 0.000 1.898 487 A HA 0.012 4.329 4.320 -0.006 0.000 0.216 487 A C 2.126 179.654 177.584 -0.094 0.000 1.181 487 A CA 1.725 53.728 52.037 -0.057 0.000 0.620 487 A CB -0.745 18.239 19.000 -0.028 0.000 0.819 487 A HN 0.385 nan 8.150 nan 0.000 0.442 488 V N 0.108 119.949 119.914 -0.123 0.000 2.667 488 V HA -0.177 3.939 4.120 -0.006 0.000 0.252 488 V C 2.419 178.309 176.094 -0.340 0.000 1.065 488 V CA 2.060 64.270 62.300 -0.150 0.000 1.083 488 V CB -0.546 31.248 31.823 -0.048 0.000 0.692 488 V HN 0.648 nan 8.190 nan 0.000 0.468 489 K N 0.485 120.538 120.400 -0.578 0.000 2.001 489 K HA -0.232 4.084 4.320 -0.006 0.000 0.208 489 K C 2.231 178.682 176.600 -0.248 0.000 1.048 489 K CA 1.886 57.775 56.287 -0.663 0.000 0.932 489 K CB -0.140 32.046 32.500 -0.524 0.000 0.715 489 K HN 0.524 nan 8.250 nan 0.000 0.437 490 E N 0.733 120.837 120.200 -0.161 0.000 2.033 490 E HA -0.240 4.107 4.350 -0.006 0.000 0.199 490 E C 2.065 178.629 176.600 -0.060 0.000 1.011 490 E CA 1.888 58.239 56.400 -0.083 0.000 0.815 490 E CB -0.153 29.514 29.700 -0.056 0.000 0.755 490 E HN 0.346 nan 8.360 nan 0.000 0.451 491 I N 0.819 121.354 120.570 -0.059 0.000 2.069 491 I HA -0.351 3.815 4.170 -0.006 0.000 0.237 491 I C 2.624 178.733 176.117 -0.012 0.000 1.053 491 I CA 1.254 62.541 61.300 -0.022 0.000 1.311 491 I CB -0.440 37.550 38.000 -0.018 0.000 1.030 491 I HN 0.245 nan 8.210 nan 0.000 0.398 492 L N 0.258 121.465 121.223 -0.028 0.000 2.079 492 L HA -0.254 4.083 4.340 -0.006 0.000 0.210 492 L C 2.589 179.467 176.870 0.013 0.000 1.081 492 L CA 1.420 56.266 54.840 0.010 0.000 0.752 492 L CB -0.578 41.503 42.059 0.036 0.000 0.896 492 L HN 0.205 nan 8.230 nan 0.000 0.433 493 K N 0.453 120.845 120.400 -0.012 0.000 2.002 493 K HA -0.180 4.137 4.320 -0.006 0.000 0.209 493 K C 1.985 178.584 176.600 -0.001 0.000 1.048 493 K CA 1.379 57.661 56.287 -0.008 0.000 0.930 493 K CB -0.040 32.444 32.500 -0.027 0.000 0.714 493 K HN 0.219 nan 8.250 nan 0.000 0.438 494 E N -0.221 119.977 120.200 -0.003 0.000 2.130 494 E HA -0.290 4.056 4.350 -0.006 0.000 0.196 494 E C 2.051 178.662 176.600 0.017 0.000 0.998 494 E CA 1.440 57.843 56.400 0.005 0.000 0.806 494 E CB -0.026 29.679 29.700 0.008 0.000 0.738 494 E HN 0.227 nan 8.360 nan 0.000 0.459 495 Q N 1.040 120.856 119.800 0.026 0.000 2.084 495 Q HA -0.212 4.125 4.340 -0.006 0.000 0.202 495 Q C 1.840 177.861 176.000 0.034 0.000 0.978 495 Q CA 1.896 57.722 55.803 0.038 0.000 0.844 495 Q CB -0.030 28.736 28.738 0.046 0.000 0.898 495 Q HN 0.302 nan 8.270 nan 0.000 0.426 496 E N -0.422 119.797 120.200 0.033 0.000 2.015 496 E HA -0.193 4.154 4.350 -0.006 0.000 0.191 496 E C 1.690 178.303 176.600 0.022 0.000 0.991 496 E CA 1.300 57.720 56.400 0.033 0.000 0.802 496 E CB -0.204 29.518 29.700 0.036 0.000 0.759 496 E HN 0.558 nan 8.360 nan 0.000 0.447 497 N N 0.151 118.859 118.700 0.013 0.000 2.091 497 N HA -0.244 4.492 4.740 -0.006 0.000 0.193 497 N C 1.949 177.464 175.510 0.009 0.000 1.021 497 N CA 1.200 54.254 53.050 0.007 0.000 0.862 497 N CB -0.217 38.270 38.487 0.001 0.000 1.018 497 N HN 0.062 nan 8.380 nan 0.000 0.429 498 R N 1.740 122.248 120.500 0.013 0.000 2.328 498 R HA -0.033 4.303 4.340 -0.006 0.000 0.207 498 R C -0.196 176.113 176.300 0.016 0.000 1.056 498 R CA 0.677 56.785 56.100 0.013 0.000 1.016 498 R CB 0.082 30.392 30.300 0.016 0.000 0.872 498 R HN 0.076 nan 8.270 nan 0.000 0.471 499 K N -0.947 119.464 120.400 0.019 0.000 3.117 499 K HA -0.143 4.173 4.320 -0.006 0.000 0.269 499 K C -0.170 176.444 176.600 0.024 0.000 1.098 499 K CA 0.458 56.758 56.287 0.021 0.000 0.785 499 K CB -1.669 30.840 32.500 0.016 0.000 1.242 499 K HN 0.515 nan 8.250 nan 0.000 0.491 500 G N 0.450 109.268 108.800 0.030 0.000 2.437 500 G HA2 0.544 4.501 3.960 -0.006 0.000 0.319 500 G HA3 0.544 4.501 3.960 -0.006 0.000 0.319 500 G C -0.561 174.361 174.900 0.038 0.000 1.158 500 G CA -0.878 44.243 45.100 0.034 0.000 0.899 500 G HN 0.114 nan 8.290 nan 0.000 0.502 501 L N 0.625 121.868 121.223 0.034 0.000 2.416 501 L HA 0.503 4.839 4.340 -0.006 0.000 0.272 501 L C -0.215 176.678 176.870 0.038 0.000 1.161 501 L CA 0.035 54.893 54.840 0.031 0.000 0.845 501 L CB 0.358 42.426 42.059 0.014 0.000 1.119 501 L HN 0.326 nan 8.230 nan 0.000 0.464 502 I N 5.165 125.764 120.570 0.048 0.000 2.466 502 I HA 0.603 4.769 4.170 -0.006 0.000 0.289 502 I C -0.520 175.644 176.117 0.079 0.000 1.026 502 I CA -0.641 60.696 61.300 0.062 0.000 1.078 502 I CB 1.746 39.792 38.000 0.077 0.000 1.249 502 I HN 0.771 nan 8.210 nan 0.000 0.429 503 A N 5.248 128.128 122.820 0.099 0.000 2.343 503 A HA 0.930 5.247 4.320 -0.006 0.000 0.308 503 A C -0.845 176.931 177.584 0.319 0.000 1.092 503 A CA -0.454 51.704 52.037 0.202 0.000 0.751 503 A CB 1.505 20.542 19.000 0.061 0.000 1.203 503 A HN 0.787 nan 8.150 nan 0.000 0.452 504 A N 2.265 125.251 122.820 0.276 0.000 2.435 504 A HA 0.845 5.162 4.320 -0.006 0.000 0.304 504 A C -0.881 176.583 177.584 -0.198 0.000 1.064 504 A CA -0.446 51.640 52.037 0.082 0.000 0.727 504 A CB 1.048 20.062 19.000 0.024 0.000 1.284 504 A HN 1.390 nan 8.150 nan 0.000 0.415 505 I N 1.313 121.643 120.570 -0.400 0.000 2.828 505 I HA 0.531 4.698 4.170 -0.006 0.000 0.302 505 I C 0.774 176.722 176.117 -0.283 0.000 1.101 505 I CA 0.065 61.011 61.300 -0.588 0.000 1.031 505 I CB 1.695 38.993 38.000 -1.169 0.000 1.231 505 I HN 1.518 nan 8.210 nan 0.000 0.427 506 C N 4.185 123.370 119.300 -0.193 0.000 4.909 506 C HA -0.329 4.127 4.460 -0.006 0.000 0.274 506 C C 2.002 176.974 174.990 -0.030 0.000 2.031 506 C CA 1.234 60.221 59.018 -0.052 0.000 1.853 506 C CB -1.746 25.950 27.740 -0.075 0.000 3.229 506 C HN 1.136 nan 8.230 nan 0.000 0.654 507 A N 1.044 123.829 122.820 -0.059 0.000 2.267 507 A HA 0.501 4.818 4.320 -0.006 0.000 0.213 507 A C 2.154 179.704 177.584 -0.056 0.000 1.192 507 A CA 1.784 53.791 52.037 -0.049 0.000 0.851 507 A CB -0.901 18.061 19.000 -0.064 0.000 0.881 507 A HN 2.111 nan 8.150 nan 0.000 0.494 508 G N 1.393 110.150 108.800 -0.072 0.000 2.469 508 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.219 508 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.219 508 G C -0.436 174.437 174.900 -0.045 0.000 1.150 508 G CA 1.289 46.356 45.100 -0.055 0.000 0.763 508 G HN 0.480 nan 8.290 nan 0.000 0.561 509 P HA -0.033 nan 4.420 nan 0.000 0.231 509 P C 1.923 179.165 177.300 -0.096 0.000 1.158 509 P CA 1.645 64.692 63.100 -0.089 0.000 0.763 509 P CB -0.171 31.450 31.700 -0.133 0.000 0.805 510 T N -4.676 109.839 114.554 -0.065 0.000 3.113 510 T HA 0.165 4.512 4.350 -0.006 0.000 0.256 510 T C 1.675 176.345 174.700 -0.051 0.000 1.131 510 T CA 0.671 62.739 62.100 -0.052 0.000 1.074 510 T CB -0.542 68.304 68.868 -0.037 0.000 0.944 510 T HN -0.032 nan 8.240 nan 0.000 0.516 511 A N 1.549 124.344 122.820 -0.042 0.000 1.935 511 A HA 0.357 4.674 4.320 -0.006 0.000 0.214 511 A C 2.275 179.841 177.584 -0.029 0.000 1.178 511 A CA 0.478 52.475 52.037 -0.067 0.000 0.640 511 A CB -0.643 18.382 19.000 0.042 0.000 0.825 511 A HN 0.513 nan 8.150 nan 0.000 0.447 512 L N -0.763 120.495 121.223 0.059 0.000 2.131 512 L HA -0.165 4.171 4.340 -0.006 0.000 0.210 512 L C 2.496 179.529 176.870 0.272 0.000 1.092 512 L CA 1.156 56.093 54.840 0.161 0.000 0.759 512 L CB -0.434 41.694 42.059 0.115 0.000 0.903 512 L HN 0.503 nan 8.230 nan 0.000 0.435 513 L N -0.271 121.072 121.223 0.201 0.000 2.209 513 L HA 0.063 4.399 4.340 -0.006 0.000 0.207 513 L C 2.566 179.561 176.870 0.209 0.000 1.094 513 L CA 1.609 56.662 54.840 0.356 0.000 0.790 513 L CB -0.503 41.703 42.059 0.246 0.000 0.932 513 L HN 0.060 nan 8.230 nan 0.000 0.447 514 A N -1.011 121.791 122.820 -0.030 0.000 1.933 514 A HA -0.183 4.134 4.320 -0.006 0.000 0.218 514 A C 1.611 179.086 177.584 -0.181 0.000 1.175 514 A CA 1.585 53.512 52.037 -0.183 0.000 0.628 514 A CB -0.844 17.906 19.000 -0.416 0.000 0.814 514 A HN 0.681 nan 8.150 nan 0.000 0.444 515 H N -0.162 118.966 119.070 0.096 0.000 2.537 515 H HA 0.246 4.799 4.556 -0.005 0.000 0.295 515 H C -0.502 174.826 175.328 -0.000 0.000 1.054 515 H CA 0.214 56.286 56.048 0.041 0.000 1.156 515 H CB -0.537 29.247 29.762 0.037 0.000 1.468 515 H HN 0.645 nan 8.280 nan 0.000 0.551 516 E N 0.921 121.173 120.200 0.086 0.000 2.197 516 E HA -0.195 4.151 4.350 -0.006 0.000 0.184 516 E C -0.618 175.842 176.600 -0.234 0.000 1.439 516 E CA 0.227 56.450 56.400 -0.295 0.000 0.688 516 E CB -1.422 27.930 29.700 -0.580 0.000 1.090 516 E HN 0.509 nan 8.360 nan 0.000 0.341 517 I N 0.015 120.706 120.570 0.203 0.000 2.474 517 I HA 0.370 4.536 4.170 -0.006 0.000 0.294 517 I C 1.497 177.862 176.117 0.414 0.000 1.005 517 I CA 0.145 61.574 61.300 0.215 0.000 1.113 517 I CB 1.828 39.956 38.000 0.214 0.000 1.289 517 I HN 0.396 nan 8.210 nan 0.000 0.436 518 G N 4.679 113.645 108.800 0.277 0.000 2.189 518 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.267 518 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.267 518 G C 0.284 175.396 174.900 0.354 0.000 0.975 518 G CA -0.399 44.891 45.100 0.317 0.000 0.644 518 G HN 0.407 nan 8.290 nan 0.000 0.537 519 F N 0.920 120.820 119.950 -0.084 0.000 2.500 519 F HA 0.304 4.828 4.527 -0.006 0.000 0.409 519 F C 1.788 177.489 175.800 -0.165 0.000 0.982 519 F CA 1.850 59.647 58.000 -0.338 0.000 1.163 519 F CB 0.026 38.868 39.000 -0.262 0.000 0.942 519 F HN 0.965 nan 8.300 nan 0.000 0.535 520 G N 1.704 110.465 108.800 -0.065 0.000 2.284 520 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.201 520 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.201 520 G C 0.343 175.288 174.900 0.075 0.000 0.998 520 G CA -0.094 45.020 45.100 0.022 0.000 0.651 520 G HN 0.677 nan 8.290 nan 0.000 0.489 521 S N 0.506 116.297 115.700 0.151 0.000 2.592 521 S HA 0.460 4.927 4.470 -0.006 0.000 0.271 521 S C 0.345 175.055 174.600 0.185 0.000 1.326 521 S CA -0.053 58.253 58.200 0.176 0.000 1.024 521 S CB 1.468 64.798 63.200 0.217 0.000 0.921 521 S HN 0.479 nan 8.310 nan 0.000 0.527 522 K N 2.838 123.297 120.400 0.099 0.000 2.273 522 K HA 0.365 4.682 4.320 -0.006 0.000 0.287 522 K C -0.357 176.240 176.600 -0.005 0.000 1.089 522 K CA -0.431 55.885 56.287 0.049 0.000 0.909 522 K CB -0.065 32.446 32.500 0.020 0.000 1.123 522 K HN 0.454 nan 8.250 nan 0.000 0.473 523 V N 0.093 119.973 119.914 -0.058 0.000 3.103 523 V HA 0.708 4.824 4.120 -0.006 0.000 0.318 523 V C -0.463 175.372 176.094 -0.432 0.000 1.114 523 V CA -0.679 61.513 62.300 -0.180 0.000 1.020 523 V CB 1.789 33.483 31.823 -0.216 0.000 1.085 523 V HN 0.656 nan 8.190 nan 0.000 0.446 524 T N 0.939 115.240 114.554 -0.422 0.000 2.903 524 T HA 0.825 5.171 4.350 -0.006 0.000 0.299 524 T C -0.353 174.183 174.700 -0.273 0.000 1.093 524 T CA 0.454 62.181 62.100 -0.622 0.000 1.002 524 T CB 1.665 70.293 68.868 -0.401 0.000 1.127 524 T HN 1.628 nan 8.240 nan 0.000 0.488 525 T N 0.339 114.851 114.554 -0.070 0.000 2.618 525 T HA 0.512 4.858 4.350 -0.006 0.000 0.286 525 T C -0.550 174.222 174.700 0.121 0.000 1.027 525 T CA -0.693 61.442 62.100 0.058 0.000 1.063 525 T CB 0.613 69.557 68.868 0.127 0.000 1.440 525 T HN 0.771 nan 8.240 nan 0.000 0.505 526 H N 1.165 120.248 119.070 0.021 0.000 2.652 526 H HA 0.344 4.896 4.556 -0.006 0.000 0.349 526 H C -1.834 173.517 175.328 0.039 0.000 1.099 526 H CA -1.179 54.877 56.048 0.013 0.000 1.417 526 H CB 1.170 30.919 29.762 -0.022 0.000 1.457 526 H HN 0.275 nan 8.280 nan 0.000 0.568 527 P HA -0.246 nan 4.420 nan 0.000 0.218 527 P C 1.083 178.408 177.300 0.043 0.000 1.152 527 P CA 1.534 64.566 63.100 -0.113 0.000 0.857 527 P CB 0.143 31.715 31.700 -0.214 0.000 0.787 528 L N -2.426 118.978 121.223 0.301 0.000 2.478 528 L HA 0.034 4.371 4.340 -0.006 0.000 0.223 528 L C 2.056 178.980 176.870 0.090 0.000 1.140 528 L CA 0.734 55.681 54.840 0.179 0.000 0.842 528 L CB -0.553 41.611 42.059 0.175 0.000 0.953 528 L HN -0.043 nan 8.230 nan 0.000 0.452 529 A N -0.730 122.158 122.820 0.115 0.000 2.267 529 A HA -0.023 4.293 4.320 -0.006 0.000 0.213 529 A C 2.206 179.802 177.584 0.019 0.000 1.192 529 A CA 0.073 52.141 52.037 0.052 0.000 0.851 529 A CB -0.064 18.974 19.000 0.064 0.000 0.881 529 A HN 0.200 nan 8.150 nan 0.000 0.494 530 K N 0.446 120.826 120.400 -0.034 0.000 2.032 530 K HA -0.237 4.079 4.320 -0.006 0.000 0.209 530 K C 1.393 177.912 176.600 -0.135 0.000 1.048 530 K CA 1.874 58.051 56.287 -0.183 0.000 0.927 530 K CB -0.187 32.005 32.500 -0.512 0.000 0.712 530 K HN 0.366 nan 8.250 nan 0.000 0.441 531 D N 0.404 120.743 120.400 -0.102 0.000 2.212 531 D HA -0.163 4.474 4.640 -0.006 0.000 0.197 531 D C 0.908 177.187 176.300 -0.035 0.000 1.004 531 D CA 2.173 56.132 54.000 -0.069 0.000 0.864 531 D CB -0.632 40.139 40.800 -0.049 0.000 1.027 531 D HN 0.322 nan 8.370 nan 0.000 0.455 536 G N 1.895 110.567 108.800 -0.213 0.000 2.176 536 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.232 536 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.232 536 G C 0.949 175.372 174.900 -0.794 0.000 0.986 536 G CA 0.691 45.470 45.100 -0.534 0.000 0.643 536 G HN 1.693 nan 8.290 nan 0.000 0.522 537 G N -0.153 108.395 108.800 -0.420 0.000 2.205 537 G HA2 -0.400 3.557 3.960 -0.006 0.000 0.269 537 G HA3 -0.400 3.557 3.960 -0.006 0.000 0.269 537 G C 0.970 175.670 174.900 -0.333 0.000 0.977 537 G CA 1.514 46.440 45.100 -0.289 0.000 0.652 537 G HN 1.213 nan 8.290 nan 0.000 0.539 538 H N -1.205 117.669 119.070 -0.326 0.000 2.554 538 H HA 0.035 4.588 4.556 -0.006 0.000 0.292 538 H C 0.742 175.441 175.328 -1.047 0.000 1.066 538 H CA 1.493 57.053 56.048 -0.812 0.000 1.206 538 H CB -0.257 28.515 29.762 -1.650 0.000 1.351 538 H HN 0.668 nan 8.280 nan 0.000 0.598 539 Y N -1.487 118.726 120.300 -0.144 0.000 2.655 539 Y HA 0.316 4.862 4.550 -0.006 0.000 0.336 539 Y C 0.206 176.099 175.900 -0.013 0.000 1.154 539 Y CA -1.012 57.050 58.100 -0.064 0.000 1.055 539 Y CB 1.410 39.841 38.460 -0.048 0.000 1.295 539 Y HN -0.323 nan 8.280 nan 0.000 0.465 540 T N 0.887 115.557 114.554 0.194 0.000 2.797 540 T HA 0.323 4.669 4.350 -0.006 0.000 0.279 540 T C -1.524 173.266 174.700 0.151 0.000 0.991 540 T CA -0.538 61.641 62.100 0.132 0.000 0.979 540 T CB 0.522 69.439 68.868 0.082 0.000 0.943 540 T HN 0.395 nan 8.240 nan 0.000 0.444 541 Y N 1.801 122.122 120.300 0.034 0.000 2.335 541 Y HA 0.564 5.111 4.550 -0.005 0.000 0.323 541 Y C 0.463 176.367 175.900 0.008 0.000 1.224 541 Y CA -0.038 58.070 58.100 0.013 0.000 1.241 541 Y CB 1.297 39.756 38.460 -0.002 0.000 1.235 541 Y HN 0.607 nan 8.280 nan 0.000 0.492 542 S N 2.365 117.748 115.700 -0.528 0.000 2.570 542 S HA 0.385 4.852 4.470 -0.006 0.000 0.286 542 S C -0.482 173.954 174.600 -0.273 0.000 1.099 542 S CA -0.629 57.413 58.200 -0.263 0.000 0.913 542 S CB 1.363 64.429 63.200 -0.222 0.000 1.085 542 S HN 0.829 nan 8.310 nan 0.000 0.480 543 E N 1.341 121.521 120.200 -0.033 0.000 2.548 543 E HA 0.207 4.554 4.350 -0.006 0.000 0.206 543 E C -0.376 176.218 176.600 -0.010 0.000 1.005 543 E CA -0.311 56.111 56.400 0.036 0.000 0.951 543 E CB 0.314 30.067 29.700 0.090 0.000 1.035 543 E HN 0.516 nan 8.360 nan 0.000 0.470 544 N N 1.227 119.902 118.700 -0.042 0.000 2.482 544 N HA 0.051 4.788 4.740 -0.006 0.000 0.260 544 N C 0.990 176.484 175.510 -0.026 0.000 1.236 544 N CA 0.154 53.189 53.050 -0.025 0.000 0.938 544 N CB 0.722 39.194 38.487 -0.023 0.000 1.128 544 N HN 0.124 nan 8.380 nan 0.000 0.448 545 R N 0.161 120.659 120.500 -0.004 0.000 2.105 545 R HA -0.027 4.309 4.340 -0.006 0.000 0.239 545 R C 0.055 176.365 176.300 0.016 0.000 1.135 545 R CA 0.967 57.071 56.100 0.006 0.000 0.967 545 R CB -0.024 30.292 30.300 0.025 0.000 0.861 545 R HN 0.275 nan 8.270 nan 0.000 0.442 546 V N 0.851 120.780 119.914 0.025 0.000 2.760 546 V HA 0.210 4.327 4.120 -0.006 0.000 0.309 546 V C -1.142 174.964 176.094 0.020 0.000 1.077 546 V CA -0.941 61.391 62.300 0.054 0.000 0.910 546 V CB 2.305 34.188 31.823 0.100 0.000 1.008 546 V HN 0.006 nan 8.190 nan 0.000 0.424 547 E N 3.468 123.675 120.200 0.012 0.000 2.218 547 E HA 0.474 4.821 4.350 -0.006 0.000 0.263 547 E C -0.892 175.717 176.600 0.015 0.000 0.879 547 E CA -0.556 55.836 56.400 -0.013 0.000 0.762 547 E CB 1.603 31.259 29.700 -0.074 0.000 1.166 547 E HN 0.599 nan 8.360 nan 0.000 0.415 548 K N 4.057 124.467 120.400 0.016 0.000 2.521 548 K HA 0.290 4.606 4.320 -0.006 0.000 0.248 548 K C -1.291 175.323 176.600 0.022 0.000 0.978 548 K CA -0.631 55.671 56.287 0.024 0.000 0.947 548 K CB 0.730 33.242 32.500 0.021 0.000 1.165 548 K HN 0.382 nan 8.250 nan 0.000 0.445 549 D N 4.088 124.506 120.400 0.030 0.000 2.485 549 D HA 0.334 4.971 4.640 -0.006 0.000 0.229 549 D C 0.784 177.110 176.300 0.044 0.000 1.101 549 D CA 0.876 54.897 54.000 0.036 0.000 0.906 549 D CB 0.679 41.507 40.800 0.046 0.000 1.019 549 D HN 0.836 nan 8.370 nan 0.000 0.516 550 G N 3.238 112.059 108.800 0.034 0.000 2.595 550 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.297 550 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.297 550 G C 0.638 175.558 174.900 0.034 0.000 1.181 550 G CA 0.335 45.455 45.100 0.034 0.000 0.963 550 G HN 0.517 nan 8.290 nan 0.000 0.541 551 L N 0.437 121.686 121.223 0.043 0.000 2.818 551 L HA 0.499 4.835 4.340 -0.006 0.000 0.243 551 L C -0.296 176.607 176.870 0.056 0.000 1.185 551 L CA -0.123 54.743 54.840 0.043 0.000 0.988 551 L CB 0.448 42.532 42.059 0.042 0.000 1.292 551 L HN 0.245 nan 8.230 nan 0.000 0.519 552 I N 0.970 121.577 120.570 0.063 0.000 2.437 552 I HA 0.278 4.444 4.170 -0.006 0.000 0.279 552 I C -0.523 175.633 176.117 0.066 0.000 1.028 552 I CA -0.174 61.171 61.300 0.076 0.000 1.142 552 I CB 1.828 39.888 38.000 0.100 0.000 1.266 552 I HN -0.038 nan 8.210 nan 0.000 0.461 553 L N 7.340 128.611 121.223 0.080 0.000 2.287 553 L HA 0.731 5.068 4.340 -0.006 0.000 0.287 553 L C -0.096 176.883 176.870 0.183 0.000 1.022 553 L CA -0.053 54.848 54.840 0.101 0.000 0.814 553 L CB 1.020 43.118 42.059 0.065 0.000 1.217 553 L HN 0.750 nan 8.230 nan 0.000 0.420 554 T N 0.463 115.093 114.554 0.127 0.000 2.916 554 T HA 0.709 5.056 4.350 -0.006 0.000 0.292 554 T C -0.524 174.203 174.700 0.046 0.000 1.064 554 T CA -0.704 61.438 62.100 0.070 0.000 1.011 554 T CB 2.028 70.861 68.868 -0.057 0.000 1.152 554 T HN 0.481 nan 8.240 nan 0.000 0.510 555 S N -1.444 114.189 115.700 -0.110 0.000 2.638 555 S HA 0.484 4.951 4.470 -0.006 0.000 0.274 555 S C 0.580 175.085 174.600 -0.159 0.000 1.157 555 S CA -0.928 57.197 58.200 -0.125 0.000 0.826 555 S CB 1.742 64.836 63.200 -0.177 0.000 1.139 555 S HN 0.782 nan 8.310 nan 0.000 0.474 556 R N 0.541 120.982 120.500 -0.099 0.000 2.156 556 R HA 0.347 4.684 4.340 -0.006 0.000 0.207 556 R C 1.036 177.333 176.300 -0.005 0.000 1.040 556 R CA 0.567 56.630 56.100 -0.061 0.000 1.013 556 R CB 0.006 30.266 30.300 -0.067 0.000 0.931 556 R HN 0.619 nan 8.270 nan 0.000 0.465 557 G N -0.392 108.401 108.800 -0.011 0.000 2.489 557 G HA2 0.164 4.120 3.960 -0.006 0.000 0.305 557 G HA3 0.164 4.120 3.960 -0.006 0.000 0.305 557 G C -2.553 172.355 174.900 0.013 0.000 1.311 557 G CA -0.860 44.285 45.100 0.076 0.000 0.813 557 G HN -0.321 nan 8.290 nan 0.000 0.480 558 P HA -0.024 nan 4.420 nan 0.000 0.216 558 P C 2.007 179.337 177.300 0.050 0.000 1.150 558 P CA 2.028 65.139 63.100 0.018 0.000 0.843 558 P CB 0.059 31.774 31.700 0.026 0.000 0.787 559 G N -1.084 107.755 108.800 0.065 0.000 2.498 559 G HA2 -0.191 3.766 3.960 -0.006 0.000 0.219 559 G HA3 -0.191 3.766 3.960 -0.006 0.000 0.219 559 G C 1.095 176.058 174.900 0.105 0.000 1.119 559 G CA 1.493 46.645 45.100 0.086 0.000 0.766 559 G HN 0.404 nan 8.290 nan 0.000 0.552 560 T N -3.292 111.308 114.554 0.078 0.000 3.129 560 T HA 0.304 4.651 4.350 -0.006 0.000 0.267 560 T C 2.038 176.823 174.700 0.143 0.000 1.018 560 T CA 0.625 62.785 62.100 0.101 0.000 0.903 560 T CB 0.536 69.436 68.868 0.053 0.000 1.067 560 T HN 0.011 nan 8.240 nan 0.000 0.549 561 S N 1.340 117.104 115.700 0.106 0.000 2.370 561 S HA 0.005 4.472 4.470 -0.006 0.000 0.226 561 S C 1.262 175.933 174.600 0.118 0.000 1.033 561 S CA 1.181 59.438 58.200 0.095 0.000 1.011 561 S CB -0.540 62.622 63.200 -0.064 0.000 0.852 561 S HN 0.567 nan 8.310 nan 0.000 0.457 562 F N 1.656 121.671 119.950 0.109 0.000 2.134 562 F HA -0.104 4.419 4.527 -0.006 0.000 0.299 562 F C 2.471 178.317 175.800 0.076 0.000 1.097 562 F CA 1.242 59.288 58.000 0.077 0.000 1.264 562 F CB -0.346 38.683 39.000 0.047 0.000 1.001 562 F HN 0.211 nan 8.300 nan 0.000 0.479 563 E N -0.544 119.824 120.200 0.280 0.000 2.106 563 E HA -0.202 4.145 4.350 -0.006 0.000 0.192 563 E C 1.892 178.597 176.600 0.176 0.000 0.984 563 E CA 1.156 57.665 56.400 0.182 0.000 0.806 563 E CB -0.390 29.397 29.700 0.145 0.000 0.750 563 E HN 0.367 nan 8.360 nan 0.000 0.458 564 F N 1.703 121.677 119.950 0.040 0.000 2.075 564 F HA -0.192 4.333 4.527 -0.004 0.000 0.297 564 F C 2.155 177.957 175.800 0.003 0.000 1.113 564 F CA 1.552 59.557 58.000 0.009 0.000 1.218 564 F CB -0.654 38.341 39.000 -0.009 0.000 0.984 564 F HN -0.014 nan 8.300 nan 0.000 0.472 565 A N 0.855 123.640 122.820 -0.058 0.000 1.865 565 A HA -0.169 4.148 4.320 -0.006 0.000 0.217 565 A C 2.313 179.821 177.584 -0.126 0.000 1.191 565 A CA 2.029 53.958 52.037 -0.179 0.000 0.623 565 A CB -1.388 17.568 19.000 -0.074 0.000 0.826 565 A HN 0.496 nan 8.150 nan 0.000 0.444 566 L N -0.712 120.505 121.223 -0.009 0.000 2.187 566 L HA -0.198 4.139 4.340 -0.006 0.000 0.213 566 L C 2.969 179.821 176.870 -0.030 0.000 1.100 566 L CA 0.911 55.755 54.840 0.006 0.000 0.765 566 L CB -0.460 41.637 42.059 0.063 0.000 0.904 566 L HN 0.458 nan 8.230 nan 0.000 0.437 567 A N 0.049 122.838 122.820 -0.052 0.000 1.968 567 A HA -0.104 4.212 4.320 -0.006 0.000 0.217 567 A C 2.214 179.734 177.584 -0.107 0.000 1.169 567 A CA 1.200 53.203 52.037 -0.057 0.000 0.638 567 A CB -0.468 18.514 19.000 -0.031 0.000 0.812 567 A HN 0.352 nan 8.150 nan 0.000 0.446 568 I N -0.797 119.655 120.570 -0.197 0.000 2.286 568 I HA -0.170 3.996 4.170 -0.006 0.000 0.245 568 I C 2.337 178.387 176.117 -0.112 0.000 1.104 568 I CA 0.799 61.979 61.300 -0.200 0.000 1.397 568 I CB -0.278 37.528 38.000 -0.324 0.000 1.072 568 I HN 0.131 nan 8.210 nan 0.000 0.417 569 V N 1.106 120.965 119.914 -0.092 0.000 2.287 569 V HA -0.344 3.772 4.120 -0.006 0.000 0.248 569 V C 2.539 178.612 176.094 -0.035 0.000 1.053 569 V CA 2.424 64.694 62.300 -0.051 0.000 1.027 569 V CB -0.659 31.145 31.823 -0.032 0.000 0.646 569 V HN 0.543 nan 8.190 nan 0.000 0.447 570 E N 0.239 120.420 120.200 -0.032 0.000 2.118 570 E HA -0.229 4.117 4.350 -0.006 0.000 0.195 570 E C 2.101 178.689 176.600 -0.020 0.000 0.992 570 E CA 1.465 57.853 56.400 -0.020 0.000 0.804 570 E CB -0.254 29.438 29.700 -0.014 0.000 0.741 570 E HN 0.580 nan 8.360 nan 0.000 0.458 571 A N 0.203 123.005 122.820 -0.030 0.000 1.929 571 A HA -0.071 4.245 4.320 -0.006 0.000 0.216 571 A C 1.984 179.556 177.584 -0.018 0.000 1.176 571 A CA 0.947 52.970 52.037 -0.024 0.000 0.628 571 A CB -0.247 18.733 19.000 -0.032 0.000 0.816 571 A HN 0.282 nan 8.150 nan 0.000 0.444 572 L N -0.659 120.550 121.223 -0.024 0.000 2.168 572 L HA 0.070 4.407 4.340 -0.006 0.000 0.203 572 L C 1.635 178.500 176.870 -0.009 0.000 1.078 572 L CA 1.717 56.548 54.840 -0.014 0.000 0.780 572 L CB -0.516 41.533 42.059 -0.017 0.000 0.939 572 L HN 0.436 nan 8.230 nan 0.000 0.451 573 N N -1.350 117.343 118.700 -0.011 0.000 2.184 573 N HA 0.376 5.113 4.740 -0.006 0.000 0.206 573 N C 0.275 175.781 175.510 -0.005 0.000 1.151 573 N CA 0.413 53.459 53.050 -0.007 0.000 0.878 573 N CB 1.066 39.549 38.487 -0.006 0.000 1.014 573 N HN 0.299 nan 8.380 nan 0.000 0.512 574 G N 1.532 110.328 108.800 -0.007 0.000 2.662 574 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.686 574 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.686 574 G C 0.056 174.954 174.900 -0.003 0.000 1.271 574 G CA -0.658 44.440 45.100 -0.004 0.000 0.816 574 G HN 0.065 nan 8.290 nan 0.000 0.608 575 K N -0.020 120.379 120.400 -0.002 0.000 2.103 575 K HA -0.113 4.204 4.320 -0.006 0.000 0.207 575 K C 2.289 178.890 176.600 0.001 0.000 1.048 575 K CA 1.795 58.083 56.287 0.000 0.000 0.930 575 K CB 0.003 32.504 32.500 0.001 0.000 0.716 575 K HN 0.641 nan 8.250 nan 0.000 0.444 576 E N 0.897 121.098 120.200 0.001 0.000 2.051 576 E HA -0.170 4.177 4.350 -0.006 0.000 0.192 576 E C 1.942 178.543 176.600 0.002 0.000 0.991 576 E CA 1.137 57.538 56.400 0.002 0.000 0.799 576 E CB 0.148 29.849 29.700 0.001 0.000 0.748 576 E HN 0.020 nan 8.360 nan 0.000 0.449 577 V N 1.281 121.196 119.914 0.002 0.000 2.407 577 V HA -0.259 3.857 4.120 -0.006 0.000 0.248 577 V C 2.428 178.525 176.094 0.004 0.000 1.055 577 V CA 1.724 64.025 62.300 0.002 0.000 1.049 577 V CB -0.709 31.114 31.823 0.001 0.000 0.662 577 V HN 0.454 nan 8.190 nan 0.000 0.455 578 A N 0.072 122.894 122.820 0.003 0.000 1.877 578 A HA -0.116 4.200 4.320 -0.006 0.000 0.216 578 A C 2.440 180.031 177.584 0.011 0.000 1.186 578 A CA 2.083 54.124 52.037 0.006 0.000 0.620 578 A CB -0.812 18.189 19.000 0.003 0.000 0.822 578 A HN 0.561 nan 8.150 nan 0.000 0.443 579 A N -0.672 122.153 122.820 0.008 0.000 1.902 579 A HA -0.208 4.109 4.320 -0.006 0.000 0.217 579 A C 2.110 179.699 177.584 0.007 0.000 1.181 579 A CA 1.655 53.696 52.037 0.007 0.000 0.623 579 A CB -0.597 18.405 19.000 0.004 0.000 0.818 579 A HN 0.666 nan 8.150 nan 0.000 0.443 580 Q N -0.517 119.287 119.800 0.007 0.000 2.124 580 Q HA -0.109 4.228 4.340 -0.006 0.000 0.202 580 Q C 2.030 178.037 176.000 0.012 0.000 0.977 580 Q CA 1.637 57.444 55.803 0.007 0.000 0.850 580 Q CB -0.314 28.427 28.738 0.006 0.000 0.901 580 Q HN 0.512 nan 8.270 nan 0.000 0.429 581 V N 1.073 120.997 119.914 0.016 0.000 2.591 581 V HA -0.200 3.917 4.120 -0.006 0.000 0.249 581 V C 2.190 178.304 176.094 0.034 0.000 1.053 581 V CA 1.503 63.819 62.300 0.026 0.000 1.068 581 V CB -0.425 31.415 31.823 0.028 0.000 0.689 581 V HN 0.291 nan 8.190 nan 0.000 0.462 582 K N 0.666 121.083 120.400 0.028 0.000 2.057 582 K HA -0.150 4.166 4.320 -0.006 0.000 0.206 582 K C 2.262 178.864 176.600 0.003 0.000 1.050 582 K CA 1.385 57.686 56.287 0.024 0.000 0.935 582 K CB -0.355 32.154 32.500 0.016 0.000 0.715 582 K HN 0.374 nan 8.250 nan 0.000 0.439 583 A N 1.977 124.798 122.820 0.001 0.000 1.882 583 A HA -0.187 4.130 4.320 -0.006 0.000 0.220 583 A C -0.465 177.114 177.584 -0.008 0.000 1.253 583 A CA 2.105 54.138 52.037 -0.006 0.000 0.664 583 A CB -1.952 17.047 19.000 -0.002 0.000 0.838 583 A HN 0.398 nan 8.150 nan 0.000 0.460 584 P HA -0.046 nan 4.420 nan 0.000 0.228 584 P C 1.033 178.333 177.300 -0.000 0.000 1.151 584 P CA 0.651 63.753 63.100 0.003 0.000 0.770 584 P CB -0.124 31.584 31.700 0.014 0.000 0.786 585 L N -1.815 119.403 121.223 -0.008 0.000 2.376 585 L HA -0.035 4.301 4.340 -0.006 0.000 0.219 585 L C 0.604 177.419 176.870 -0.092 0.000 1.133 585 L CA 0.152 54.971 54.840 -0.035 0.000 0.816 585 L CB -0.621 41.411 42.059 -0.046 0.000 0.933 585 L HN -0.271 nan 8.230 nan 0.000 0.449 586 V N 0.696 120.565 119.914 -0.075 0.000 5.820 586 V HA -0.274 3.843 4.120 -0.006 0.000 0.300 586 V C 0.348 176.364 176.094 -0.130 0.000 0.585 586 V CA 0.519 62.771 62.300 -0.080 0.000 0.629 586 V CB -2.214 29.576 31.823 -0.055 0.000 0.291 586 V HN 0.244 nan 8.190 nan 0.000 0.887 587 L N 0.184 121.307 121.223 -0.166 0.000 2.439 587 L HA 0.675 5.011 4.340 -0.006 0.000 0.259 587 L C 0.918 177.713 176.870 -0.124 0.000 1.129 587 L CA 0.523 55.233 54.840 -0.217 0.000 0.803 587 L CB 0.653 42.550 42.059 -0.271 0.000 1.161 587 L HN 0.477 nan 8.230 nan 0.000 0.462 588 K N 0.000 120.336 120.400 -0.107 0.000 2.780 588 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 588 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 588 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 588 K HN 0.000 nan 8.250 nan 0.000 0.543