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 3k2p_1_A DATA FIRST_RESID 427 DATA SEQUENCE YQLEKEPIVG AETFYVDGAA NRETKLGKAG YVTNKGRQKV VPLTNTTNQK DATA SEQUENCE TELQAIYLAL QDSGLEVNIV TDSQYALGII QAQPDKSESE LVNQIIEQLI DATA SEQUENCE KKEKVYLAWV PAHKGIGGNE QVDKLVSAGI R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 427 Y HA 0.000 nan 4.550 nan 0.000 0.201 427 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 427 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 427 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 428 Q N 2.949 122.797 119.800 0.079 0.000 2.397 428 Q HA 0.607 4.999 4.340 0.087 0.000 0.275 428 Q C -1.919 174.163 176.000 0.137 0.000 1.090 428 Q CA -1.034 54.775 55.803 0.009 0.000 0.809 428 Q CB 3.140 31.880 28.738 0.002 0.000 1.362 428 Q HN 0.667 nan 8.270 nan 0.000 0.431 429 L N 1.841 123.123 121.223 0.100 0.000 2.317 429 L HA 0.345 4.737 4.340 0.087 0.000 0.281 429 L C 0.464 177.406 176.870 0.119 0.000 1.024 429 L CA -0.406 54.509 54.840 0.125 0.000 0.810 429 L CB 1.247 43.367 42.059 0.102 0.000 1.240 429 L HN 0.574 nan 8.230 nan 0.000 0.427 430 E N 2.475 122.775 120.200 0.167 0.000 2.442 430 E HA -0.028 4.374 4.350 0.087 0.000 0.262 430 E C 0.539 177.303 176.600 0.272 0.000 1.004 430 E CA -0.070 56.451 56.400 0.203 0.000 0.928 430 E CB 0.932 30.776 29.700 0.239 0.000 0.937 430 E HN 0.235 nan 8.360 nan 0.000 0.446 431 K N 1.380 121.882 120.400 0.169 0.000 2.305 431 K HA 0.015 4.387 4.320 0.087 0.000 0.199 431 K C 0.192 176.906 176.600 0.191 0.000 1.047 431 K CA 0.828 57.217 56.287 0.170 0.000 0.976 431 K CB 0.458 33.009 32.500 0.085 0.000 0.765 431 K HN 0.477 nan 8.250 nan 0.000 0.474 432 E N -0.249 119.957 120.200 0.010 0.000 2.429 432 E HA 0.345 4.747 4.350 0.087 0.000 0.276 432 E C -2.761 173.304 176.600 -0.891 0.000 0.953 432 E CA -2.531 53.664 56.400 -0.342 0.000 0.787 432 E CB 0.996 30.591 29.700 -0.175 0.000 1.307 432 E HN -0.225 nan 8.360 nan 0.000 0.458 433 P HA 0.062 nan 4.420 nan 0.000 0.265 433 P C -0.325 176.759 177.300 -0.361 0.000 1.187 433 P CA 0.199 62.745 63.100 -0.923 0.000 0.766 433 P CB 0.213 31.610 31.700 -0.504 0.000 0.820 434 I N 2.999 123.461 120.570 -0.179 0.000 2.389 434 I HA 0.008 4.230 4.170 0.087 0.000 0.295 434 I C 0.232 176.314 176.117 -0.058 0.000 1.117 434 I CA -0.249 61.007 61.300 -0.074 0.000 1.317 434 I CB 0.049 38.045 38.000 -0.007 0.000 1.431 434 I HN 0.056 nan 8.210 nan 0.000 0.521 435 V N 7.130 127.008 119.914 -0.061 0.000 2.540 435 V HA 0.159 4.331 4.120 0.087 0.000 0.297 435 V C 1.404 177.485 176.094 -0.021 0.000 1.024 435 V CA 1.351 63.626 62.300 -0.041 0.000 1.105 435 V CB 0.181 31.980 31.823 -0.039 0.000 0.938 435 V HN 1.137 nan 8.190 nan 0.000 0.482 436 G N 3.779 112.571 108.800 -0.013 0.000 2.241 436 G HA2 -0.141 3.871 3.960 0.087 0.000 0.244 436 G HA3 -0.141 3.871 3.960 0.087 0.000 0.244 436 G C 0.454 175.356 174.900 0.003 0.000 0.998 436 G CA 0.160 45.258 45.100 -0.005 0.000 0.621 436 G HN 1.533 nan 8.290 nan 0.000 0.519 437 A N 0.496 123.321 122.820 0.008 0.000 2.401 437 A HA 0.621 4.993 4.320 0.087 0.000 0.259 437 A C 0.471 178.075 177.584 0.034 0.000 1.103 437 A CA 0.652 52.705 52.037 0.026 0.000 0.789 437 A CB 0.380 19.400 19.000 0.034 0.000 1.035 437 A HN 0.711 nan 8.150 nan 0.000 0.491 438 E N 1.207 121.438 120.200 0.051 0.000 2.452 438 E HA 0.140 4.542 4.350 0.087 0.000 0.261 438 E C -0.605 176.049 176.600 0.090 0.000 0.987 438 E CA 0.454 56.870 56.400 0.027 0.000 0.926 438 E CB 0.355 30.070 29.700 0.024 0.000 0.934 438 E HN 0.540 nan 8.360 nan 0.000 0.452 439 T N 5.309 119.849 114.554 -0.024 0.000 2.770 439 T HA 0.319 4.721 4.350 0.087 0.000 0.283 439 T C -0.966 173.634 174.700 -0.167 0.000 0.988 439 T CA -0.422 61.645 62.100 -0.054 0.000 0.957 439 T CB 0.094 68.876 68.868 -0.143 0.000 0.930 439 T HN 0.235 nan 8.240 nan 0.000 0.443 440 F N 3.049 122.837 119.950 -0.269 0.000 2.391 440 F HA 0.414 4.965 4.527 0.040 0.000 0.359 440 F C -0.067 175.581 175.800 -0.254 0.000 1.122 440 F CA -1.239 56.620 58.000 -0.235 0.000 1.120 440 F CB 0.500 39.308 39.000 -0.319 0.000 1.142 440 F HN 0.512 nan 8.300 nan 0.000 0.483 441 Y N 3.037 123.403 120.300 0.110 0.000 2.350 441 Y HA 0.486 5.085 4.550 0.081 0.000 0.340 441 Y C 0.274 176.263 175.900 0.149 0.000 1.006 441 Y CA -0.973 57.180 58.100 0.088 0.000 1.166 441 Y CB 0.831 39.310 38.460 0.031 0.000 1.168 441 Y HN 0.390 nan 8.280 nan 0.000 0.502 442 V N -0.132 119.917 119.914 0.226 0.000 2.881 442 V HA 0.845 5.017 4.120 0.087 0.000 0.316 442 V C -0.794 175.383 176.094 0.139 0.000 1.070 442 V CA -0.591 61.834 62.300 0.208 0.000 0.976 442 V CB 2.128 34.051 31.823 0.166 0.000 1.038 442 V HN 0.664 nan 8.190 nan 0.000 0.446 443 D N -0.106 120.365 120.400 0.118 0.000 2.683 443 D HA 0.680 5.372 4.640 0.087 0.000 0.246 443 D C -0.498 175.841 176.300 0.065 0.000 1.238 443 D CA 0.482 54.526 54.000 0.074 0.000 0.759 443 D CB 2.085 42.911 40.800 0.043 0.000 1.349 443 D HN 1.147 nan 8.370 nan 0.000 0.426 444 G N -0.482 108.349 108.800 0.052 0.000 2.605 444 G HA2 0.865 4.876 3.960 0.087 0.000 0.296 444 G HA3 0.865 4.876 3.960 0.087 0.000 0.296 444 G C -1.547 173.374 174.900 0.034 0.000 1.304 444 G CA -0.367 44.757 45.100 0.040 0.000 0.941 444 G HN 0.610 nan 8.290 nan 0.000 0.475 445 A N -0.741 122.095 122.820 0.026 0.000 2.488 445 A HA 0.952 5.324 4.320 0.087 0.000 0.298 445 A C -0.451 177.141 177.584 0.014 0.000 1.044 445 A CA 0.032 52.084 52.037 0.025 0.000 0.693 445 A CB 1.574 20.593 19.000 0.030 0.000 1.272 445 A HN 2.210 nan 8.150 nan 0.000 0.402 446 A N 1.806 124.630 122.820 0.008 0.000 2.435 446 A HA 0.777 5.149 4.320 0.087 0.000 0.304 446 A C -0.778 176.806 177.584 0.001 0.000 1.064 446 A CA -0.713 51.324 52.037 0.001 0.000 0.727 446 A CB 1.267 20.262 19.000 -0.008 0.000 1.284 446 A HN 0.794 nan 8.150 nan 0.000 0.415 447 N N 1.156 119.855 118.700 -0.001 0.000 2.422 447 N HA 0.185 4.977 4.740 0.087 0.000 0.266 447 N C 0.783 176.291 175.510 -0.004 0.000 1.007 447 N CA -0.328 52.721 53.050 -0.001 0.000 0.941 447 N CB 1.244 39.731 38.487 -0.000 0.000 1.115 447 N HN 0.749 nan 8.380 nan 0.000 0.492 448 R N 2.211 122.708 120.500 -0.005 0.000 2.070 448 R HA -0.085 4.307 4.340 0.087 0.000 0.232 448 R C 1.322 177.619 176.300 -0.005 0.000 1.138 448 R CA 1.272 57.368 56.100 -0.006 0.000 0.936 448 R CB 0.100 30.397 30.300 -0.006 0.000 0.839 448 R HN 0.649 nan 8.270 nan 0.000 0.429 449 E N -0.392 119.806 120.200 -0.004 0.000 2.065 449 E HA -0.211 4.191 4.350 0.087 0.000 0.201 449 E C 1.929 178.527 176.600 -0.003 0.000 1.016 449 E CA 2.305 58.703 56.400 -0.003 0.000 0.818 449 E CB -0.282 29.417 29.700 -0.002 0.000 0.749 449 E HN 0.529 nan 8.360 nan 0.000 0.453 450 T N -2.515 112.038 114.554 -0.003 0.000 3.037 450 T HA 0.084 4.486 4.350 0.087 0.000 0.252 450 T C 0.897 175.595 174.700 -0.002 0.000 1.073 450 T CA 0.205 62.304 62.100 -0.002 0.000 1.091 450 T CB 0.341 69.208 68.868 -0.001 0.000 0.935 450 T HN -0.048 nan 8.240 nan 0.000 0.488 451 K N 0.515 120.913 120.400 -0.003 0.000 3.407 451 K HA -0.116 4.256 4.320 0.087 0.000 0.312 451 K C -0.214 176.384 176.600 -0.003 0.000 1.302 451 K CA 0.378 56.663 56.287 -0.004 0.000 0.931 451 K CB -2.411 30.086 32.500 -0.004 0.000 1.257 451 K HN 0.510 nan 8.250 nan 0.000 0.454 452 L N 0.294 121.516 121.223 -0.001 0.000 2.375 452 L HA 0.538 4.930 4.340 0.087 0.000 0.271 452 L C 1.151 178.021 176.870 0.001 0.000 1.107 452 L CA 0.121 54.961 54.840 0.000 0.000 0.806 452 L CB 1.475 43.534 42.059 0.000 0.000 1.146 452 L HN 0.208 nan 8.230 nan 0.000 0.447 453 G N 1.479 110.280 108.800 0.002 0.000 2.687 453 G HA2 0.632 4.644 3.960 0.087 0.000 0.291 453 G HA3 0.632 4.644 3.960 0.087 0.000 0.291 453 G C -1.757 173.147 174.900 0.006 0.000 1.420 453 G CA -0.589 44.514 45.100 0.005 0.000 0.796 453 G HN 0.422 nan 8.290 nan 0.000 0.485 454 K N -0.585 119.820 120.400 0.008 0.000 2.482 454 K HA 0.678 5.050 4.320 0.087 0.000 0.251 454 K C -0.815 175.794 176.600 0.014 0.000 0.936 454 K CA -0.586 55.705 56.287 0.007 0.000 0.791 454 K CB 2.572 35.073 32.500 0.002 0.000 1.213 454 K HN 0.752 nan 8.250 nan 0.000 0.428 455 A N 1.601 124.430 122.820 0.015 0.000 2.337 455 A HA 0.927 5.299 4.320 0.087 0.000 0.329 455 A C -0.350 177.237 177.584 0.006 0.000 1.146 455 A CA -0.363 51.692 52.037 0.030 0.000 0.800 455 A CB 1.539 20.571 19.000 0.053 0.000 1.220 455 A HN 0.795 nan 8.150 nan 0.000 0.472 456 G N -0.417 108.396 108.800 0.022 0.000 2.634 456 G HA2 0.694 4.706 3.960 0.087 0.000 0.309 456 G HA3 0.694 4.706 3.960 0.087 0.000 0.309 456 G C -1.391 173.553 174.900 0.073 0.000 1.299 456 G CA 0.090 45.161 45.100 -0.049 0.000 0.798 456 G HN 1.763 nan 8.290 nan 0.000 0.490 457 Y N -2.884 117.476 120.300 0.099 0.000 2.670 457 Y HA 0.834 5.390 4.550 0.011 0.000 0.334 457 Y C -1.408 174.545 175.900 0.089 0.000 1.185 457 Y CA -1.864 56.318 58.100 0.136 0.000 1.053 457 Y CB 1.355 39.965 38.460 0.251 0.000 1.298 457 Y HN 0.651 nan 8.280 nan 0.000 0.459 458 V N 1.786 121.961 119.914 0.436 0.000 2.733 458 V HA 0.659 4.831 4.120 0.087 0.000 0.306 458 V C -0.465 175.744 176.094 0.193 0.000 1.084 458 V CA -0.020 62.428 62.300 0.247 0.000 0.905 458 V CB 2.153 34.044 31.823 0.113 0.000 1.010 458 V HN 1.180 nan 8.190 nan 0.000 0.424 459 T N 0.678 115.227 114.554 -0.008 0.000 2.950 459 T HA 0.330 4.732 4.350 0.087 0.000 0.288 459 T C 0.960 175.634 174.700 -0.043 0.000 1.035 459 T CA -0.379 61.598 62.100 -0.205 0.000 1.028 459 T CB 1.411 69.836 68.868 -0.738 0.000 1.109 459 T HN 0.651 nan 8.240 nan 0.000 0.514 460 N N 0.680 119.375 118.700 -0.008 0.000 2.520 460 N HA -0.074 4.718 4.740 0.087 0.000 0.185 460 N C 0.880 176.373 175.510 -0.029 0.000 1.068 460 N CA 0.672 53.742 53.050 0.033 0.000 0.911 460 N CB -0.442 38.090 38.487 0.075 0.000 0.961 460 N HN 0.714 nan 8.380 nan 0.000 0.446 461 K N -0.497 119.855 120.400 -0.080 0.000 2.437 461 K HA 0.239 4.611 4.320 0.087 0.000 0.198 461 K C 0.718 177.285 176.600 -0.054 0.000 1.024 461 K CA 0.326 56.572 56.287 -0.067 0.000 1.148 461 K CB 0.034 32.485 32.500 -0.080 0.000 0.860 461 K HN 0.303 nan 8.250 nan 0.000 0.515 462 G N 2.125 110.897 108.800 -0.047 0.000 2.189 462 G HA2 -0.360 3.651 3.960 0.087 0.000 0.267 462 G HA3 -0.360 3.651 3.960 0.087 0.000 0.267 462 G C 0.080 174.971 174.900 -0.015 0.000 0.975 462 G CA 0.100 45.184 45.100 -0.028 0.000 0.644 462 G HN 0.399 nan 8.290 nan 0.000 0.537 463 R N 0.883 121.364 120.500 -0.031 0.000 2.449 463 R HA 0.361 4.753 4.340 0.087 0.000 0.296 463 R C 0.016 176.396 176.300 0.133 0.000 1.047 463 R CA 0.508 56.627 56.100 0.031 0.000 1.018 463 R CB 0.115 30.405 30.300 -0.017 0.000 0.962 463 R HN 0.518 nan 8.270 nan 0.000 0.428 464 Q N 3.286 123.159 119.800 0.121 0.000 2.423 464 Q HA 0.397 4.789 4.340 0.087 0.000 0.278 464 Q C -1.315 174.573 176.000 -0.187 0.000 1.097 464 Q CA -0.963 54.852 55.803 0.018 0.000 0.809 464 Q CB 3.080 31.808 28.738 -0.017 0.000 1.391 464 Q HN 0.462 nan 8.270 nan 0.000 0.428 465 K N 1.109 121.219 120.400 -0.485 0.000 2.571 465 K HA 0.478 4.850 4.320 0.087 0.000 0.252 465 K C -2.008 174.375 176.600 -0.361 0.000 0.956 465 K CA -0.375 55.615 56.287 -0.495 0.000 0.822 465 K CB 1.922 33.965 32.500 -0.762 0.000 1.286 465 K HN 0.427 nan 8.250 nan 0.000 0.439 466 V N 3.689 123.491 119.914 -0.187 0.000 2.588 466 V HA 0.530 4.702 4.120 0.087 0.000 0.304 466 V C -0.825 175.222 176.094 -0.078 0.000 1.042 466 V CA -0.853 61.379 62.300 -0.113 0.000 0.877 466 V CB 1.890 33.671 31.823 -0.070 0.000 0.996 466 V HN 0.529 nan 8.190 nan 0.000 0.425 467 V N 6.587 126.470 119.914 -0.052 0.000 2.531 467 V HA 0.513 4.685 4.120 0.087 0.000 0.301 467 V C -2.305 173.783 176.094 -0.010 0.000 1.034 467 V CA -1.625 60.660 62.300 -0.026 0.000 0.865 467 V CB 2.548 34.364 31.823 -0.011 0.000 0.995 467 V HN 0.755 nan 8.190 nan 0.000 0.424 468 P HA 0.520 nan 4.420 nan 0.000 0.281 468 P C -1.320 175.984 177.300 0.006 0.000 1.249 468 P CA -0.358 62.741 63.100 -0.001 0.000 0.810 468 P CB 1.747 33.446 31.700 -0.002 0.000 1.008 469 L N 0.660 121.887 121.223 0.007 0.000 2.371 469 L HA 0.551 4.943 4.340 0.087 0.000 0.262 469 L C 0.238 177.111 176.870 0.006 0.000 1.006 469 L CA -0.485 54.360 54.840 0.010 0.000 0.818 469 L CB 2.478 44.545 42.059 0.013 0.000 1.354 469 L HN 0.263 nan 8.230 nan 0.000 0.415 470 T N 1.563 116.121 114.554 0.006 0.000 2.824 470 T HA 0.314 4.716 4.350 0.087 0.000 0.282 470 T C -0.123 174.578 174.700 0.002 0.000 0.993 470 T CA -0.268 61.834 62.100 0.003 0.000 0.967 470 T CB 0.742 69.612 68.868 0.004 0.000 0.960 470 T HN 0.725 nan 8.240 nan 0.000 0.441 471 N N 2.358 121.058 118.700 -0.000 0.000 2.725 471 N HA -0.161 4.631 4.740 0.087 0.000 0.256 471 N C -0.883 174.624 175.510 -0.004 0.000 1.087 471 N CA 0.688 53.736 53.050 -0.002 0.000 0.690 471 N CB -0.374 38.112 38.487 -0.001 0.000 0.891 471 N HN 0.632 nan 8.380 nan 0.000 0.553 472 T N -0.441 114.109 114.554 -0.006 0.000 2.787 472 T HA 0.691 5.093 4.350 0.087 0.000 0.297 472 T C -0.494 174.195 174.700 -0.018 0.000 1.221 472 T CA 0.402 62.496 62.100 -0.010 0.000 1.006 472 T CB 1.909 70.774 68.868 -0.004 0.000 1.328 472 T HN 0.385 nan 8.240 nan 0.000 0.509 473 T N -0.604 113.932 114.554 -0.030 0.000 2.887 473 T HA 0.468 4.870 4.350 0.087 0.000 0.292 473 T C 1.068 175.736 174.700 -0.054 0.000 1.087 473 T CA -0.797 61.275 62.100 -0.046 0.000 1.009 473 T CB 1.281 70.107 68.868 -0.070 0.000 1.203 473 T HN 0.603 nan 8.240 nan 0.000 0.518 474 N N 0.131 118.795 118.700 -0.060 0.000 2.011 474 N HA -0.247 4.545 4.740 0.087 0.000 0.199 474 N C 1.823 177.280 175.510 -0.088 0.000 1.047 474 N CA 1.860 54.877 53.050 -0.056 0.000 0.863 474 N CB -0.193 38.263 38.487 -0.052 0.000 1.056 474 N HN 0.605 nan 8.380 nan 0.000 0.427 475 Q N 0.862 120.543 119.800 -0.199 0.000 2.181 475 Q HA -0.095 4.297 4.340 0.087 0.000 0.205 475 Q C 1.806 177.726 176.000 -0.134 0.000 0.980 475 Q CA 1.268 56.892 55.803 -0.298 0.000 0.862 475 Q CB -0.012 28.181 28.738 -0.909 0.000 0.905 475 Q HN 0.252 nan 8.270 nan 0.000 0.429 476 K N -0.449 119.896 120.400 -0.093 0.000 2.097 476 K HA -0.126 4.246 4.320 0.087 0.000 0.205 476 K C 2.108 178.712 176.600 0.008 0.000 1.050 476 K CA 1.605 57.879 56.287 -0.022 0.000 0.938 476 K CB -0.047 32.442 32.500 -0.020 0.000 0.718 476 K HN 0.466 nan 8.250 nan 0.000 0.442 477 T N -0.917 113.638 114.554 0.002 0.000 2.777 477 T HA -0.079 4.323 4.350 0.087 0.000 0.266 477 T C 1.561 176.289 174.700 0.046 0.000 1.040 477 T CA 0.795 62.910 62.100 0.025 0.000 1.141 477 T CB -0.168 68.711 68.868 0.017 0.000 0.868 477 T HN 0.109 nan 8.240 nan 0.000 0.444 478 E N 1.202 121.426 120.200 0.041 0.000 2.097 478 E HA -0.077 4.325 4.350 0.087 0.000 0.196 478 E C 2.183 178.839 176.600 0.093 0.000 1.000 478 E CA 0.855 57.298 56.400 0.072 0.000 0.804 478 E CB -0.373 29.372 29.700 0.075 0.000 0.740 478 E HN 0.357 nan 8.360 nan 0.000 0.454 479 L N 0.907 122.185 121.223 0.090 0.000 2.156 479 L HA -0.115 4.277 4.340 0.087 0.000 0.208 479 L C 2.405 179.341 176.870 0.111 0.000 1.095 479 L CA 1.281 56.179 54.840 0.098 0.000 0.770 479 L CB -1.142 40.969 42.059 0.087 0.000 0.914 479 L HN 0.119 nan 8.230 nan 0.000 0.439 480 Q N 0.117 119.979 119.800 0.103 0.000 2.079 480 Q HA -0.081 4.311 4.340 0.087 0.000 0.200 480 Q C 2.257 178.359 176.000 0.170 0.000 0.974 480 Q CA 1.947 57.838 55.803 0.146 0.000 0.840 480 Q CB -0.237 28.562 28.738 0.102 0.000 0.898 480 Q HN 0.387 nan 8.270 nan 0.000 0.430 481 A N 0.155 123.054 122.820 0.132 0.000 1.940 481 A HA -0.172 4.200 4.320 0.087 0.000 0.219 481 A C 2.151 179.832 177.584 0.162 0.000 1.176 481 A CA 1.631 53.758 52.037 0.150 0.000 0.631 481 A CB -0.754 18.326 19.000 0.134 0.000 0.814 481 A HN 0.482 nan 8.150 nan 0.000 0.446 482 I N -2.319 118.328 120.570 0.128 0.000 2.286 482 I HA -0.208 4.014 4.170 0.087 0.000 0.245 482 I C 2.417 178.574 176.117 0.068 0.000 1.104 482 I CA 1.353 62.699 61.300 0.078 0.000 1.397 482 I CB -0.386 37.651 38.000 0.061 0.000 1.072 482 I HN 0.493 nan 8.210 nan 0.000 0.417 483 Y N 1.431 121.722 120.300 -0.015 0.000 2.151 483 Y HA -0.289 4.336 4.550 0.124 0.000 0.284 483 Y C 2.230 178.120 175.900 -0.016 0.000 1.166 483 Y CA 1.578 59.660 58.100 -0.029 0.000 1.163 483 Y CB -0.331 38.124 38.460 -0.008 0.000 0.974 483 Y HN 0.012 nan 8.280 nan 0.000 0.511 484 L N -0.034 121.148 121.223 -0.068 0.000 2.027 484 L HA -0.131 4.261 4.340 0.087 0.000 0.206 484 L C 2.745 179.604 176.870 -0.018 0.000 1.074 484 L CA 1.930 56.742 54.840 -0.047 0.000 0.745 484 L CB -1.827 40.329 42.059 0.161 0.000 0.898 484 L HN 0.314 nan 8.230 nan 0.000 0.433 485 A N -0.586 122.202 122.820 -0.053 0.000 1.865 485 A HA -0.206 4.166 4.320 0.087 0.000 0.217 485 A C 2.333 179.463 177.584 -0.756 0.000 1.191 485 A CA 1.860 53.562 52.037 -0.559 0.000 0.623 485 A CB -0.879 17.858 19.000 -0.439 0.000 0.826 485 A HN 0.390 nan 8.150 nan 0.000 0.444 486 L N -0.943 120.012 121.223 -0.447 0.000 2.042 486 L HA -0.288 4.104 4.340 0.087 0.000 0.210 486 L C 2.954 179.627 176.870 -0.328 0.000 1.076 486 L CA 1.798 56.423 54.840 -0.359 0.000 0.749 486 L CB -0.661 41.275 42.059 -0.206 0.000 0.893 486 L HN 0.513 nan 8.230 nan 0.000 0.432 487 Q N -0.280 119.309 119.800 -0.352 0.000 2.084 487 Q HA -0.199 4.193 4.340 0.087 0.000 0.202 487 Q C 1.261 177.151 176.000 -0.184 0.000 0.978 487 Q CA 1.501 57.128 55.803 -0.293 0.000 0.844 487 Q CB -0.002 28.499 28.738 -0.396 0.000 0.898 487 Q HN 0.476 nan 8.270 nan 0.000 0.426 488 D N -0.722 119.580 120.400 -0.163 0.000 2.340 488 D HA -0.016 4.676 4.640 0.087 0.000 0.220 488 D C 1.523 177.798 176.300 -0.041 0.000 1.039 488 D CA 0.383 54.368 54.000 -0.024 0.000 0.866 488 D CB 0.250 41.172 40.800 0.203 0.000 0.913 488 D HN 0.161 nan 8.370 nan 0.000 0.523 489 S N -0.490 115.055 115.700 -0.259 0.000 2.294 489 S HA 0.436 4.958 4.470 0.087 0.000 0.203 489 S C 1.248 175.838 174.600 -0.017 0.000 1.022 489 S CA 0.324 58.398 58.200 -0.210 0.000 0.955 489 S CB -0.113 62.741 63.200 -0.577 0.000 0.943 489 S HN 0.284 nan 8.310 nan 0.000 0.472 490 G N -0.494 108.270 108.800 -0.059 0.000 2.345 490 G HA2 0.259 4.271 3.960 0.087 0.000 0.310 490 G HA3 0.259 4.271 3.960 0.087 0.000 0.310 490 G C -0.188 174.693 174.900 -0.033 0.000 1.476 490 G CA -0.466 44.626 45.100 -0.012 0.000 0.978 490 G HN 0.343 nan 8.290 nan 0.000 0.656 491 L N -0.292 120.921 121.223 -0.016 0.000 2.240 491 L HA 0.202 4.594 4.340 0.087 0.000 0.211 491 L C 1.212 178.075 176.870 -0.012 0.000 1.106 491 L CA 1.038 55.868 54.840 -0.017 0.000 0.793 491 L CB -0.088 41.967 42.059 -0.007 0.000 0.927 491 L HN 0.513 nan 8.230 nan 0.000 0.446 492 E N -0.341 119.858 120.200 -0.001 0.000 2.171 492 E HA 0.523 4.925 4.350 0.087 0.000 0.271 492 E C -1.193 175.416 176.600 0.014 0.000 0.916 492 E CA -0.270 56.136 56.400 0.010 0.000 0.774 492 E CB 3.134 32.844 29.700 0.017 0.000 1.128 492 E HN -0.190 nan 8.360 nan 0.000 0.403 493 V N 3.138 123.062 119.914 0.016 0.000 3.048 493 V HA 0.362 4.534 4.120 0.087 0.000 0.303 493 V C -1.827 174.303 176.094 0.059 0.000 1.214 493 V CA -0.762 61.552 62.300 0.023 0.000 0.984 493 V CB 2.421 34.186 31.823 -0.097 0.000 1.054 493 V HN 0.659 nan 8.190 nan 0.000 0.430 494 N N 5.001 123.759 118.700 0.096 0.000 2.362 494 N HA 0.666 5.458 4.740 0.087 0.000 0.298 494 N C -1.163 174.373 175.510 0.043 0.000 1.048 494 N CA -0.184 52.941 53.050 0.125 0.000 0.858 494 N CB 2.299 40.865 38.487 0.132 0.000 1.218 494 N HN 0.609 nan 8.380 nan 0.000 0.488 495 I N 1.323 121.876 120.570 -0.028 0.000 2.498 495 I HA 0.342 4.564 4.170 0.087 0.000 0.290 495 I C -0.628 175.414 176.117 -0.125 0.000 1.032 495 I CA -0.912 60.340 61.300 -0.079 0.000 1.073 495 I CB 2.243 40.188 38.000 -0.093 0.000 1.251 495 I HN -0.002 nan 8.210 nan 0.000 0.426 496 V N 4.803 124.618 119.914 -0.165 0.000 2.376 496 V HA 0.451 4.623 4.120 0.087 0.000 0.287 496 V C -0.082 175.987 176.094 -0.043 0.000 1.015 496 V CA -0.447 61.764 62.300 -0.148 0.000 0.834 496 V CB 1.731 33.367 31.823 -0.312 0.000 1.001 496 V HN 0.828 nan 8.190 nan 0.000 0.428 497 T N 0.615 115.161 114.554 -0.013 0.000 2.918 497 T HA 0.445 4.847 4.350 0.087 0.000 0.286 497 T C 0.301 174.960 174.700 -0.068 0.000 1.026 497 T CA -0.555 61.563 62.100 0.031 0.000 1.031 497 T CB 1.889 70.838 68.868 0.135 0.000 1.046 497 T HN 0.765 nan 8.240 nan 0.000 0.479 498 D N -0.866 119.500 120.400 -0.057 0.000 2.368 498 D HA 0.090 4.782 4.640 0.087 0.000 0.218 498 D C 0.380 176.865 176.300 0.309 0.000 1.112 498 D CA -0.361 53.561 54.000 -0.130 0.000 0.834 498 D CB 0.180 40.882 40.800 -0.163 0.000 0.953 498 D HN 0.346 nan 8.370 nan 0.000 0.505 499 S N 0.490 116.407 115.700 0.362 0.000 2.466 499 S HA 0.079 4.601 4.470 0.087 0.000 0.313 499 S C 1.180 175.996 174.600 0.360 0.000 1.078 499 S CA -0.610 57.792 58.200 0.337 0.000 1.115 499 S CB 0.512 63.844 63.200 0.221 0.000 1.006 499 S HN 0.052 nan 8.310 nan 0.000 0.487 500 Q N 2.871 122.842 119.800 0.286 0.000 2.133 500 Q HA -0.213 4.179 4.340 0.087 0.000 0.208 500 Q C 1.215 177.261 176.000 0.077 0.000 0.991 500 Q CA 1.944 57.739 55.803 -0.013 0.000 0.867 500 Q CB -0.509 28.152 28.738 -0.128 0.000 0.911 500 Q HN 0.958 nan 8.270 nan 0.000 0.417 501 Y N 0.806 121.119 120.300 0.021 0.000 2.081 501 Y HA -0.296 4.305 4.550 0.085 0.000 0.280 501 Y C 2.316 178.228 175.900 0.021 0.000 1.163 501 Y CA 2.119 60.228 58.100 0.015 0.000 1.135 501 Y CB -0.433 38.044 38.460 0.029 0.000 0.970 501 Y HN 0.137 nan 8.280 nan 0.000 0.498 502 A N -0.352 122.641 122.820 0.288 0.000 1.930 502 A HA -0.165 4.207 4.320 0.087 0.000 0.217 502 A C 2.172 179.802 177.584 0.077 0.000 1.175 502 A CA 1.535 53.676 52.037 0.173 0.000 0.627 502 A CB -1.192 17.917 19.000 0.182 0.000 0.815 502 A HN 0.564 nan 8.150 nan 0.000 0.443 503 L N 0.191 121.465 121.223 0.086 0.000 2.012 503 L HA -0.107 4.285 4.340 0.087 0.000 0.210 503 L C 2.448 179.310 176.870 -0.014 0.000 1.073 503 L CA 2.387 57.251 54.840 0.041 0.000 0.748 503 L CB -0.983 41.100 42.059 0.040 0.000 0.891 503 L HN 0.324 nan 8.230 nan 0.000 0.431 504 G N -0.405 108.362 108.800 -0.055 0.000 2.446 504 G HA2 -0.283 3.729 3.960 0.087 0.000 0.217 504 G HA3 -0.283 3.729 3.960 0.087 0.000 0.217 504 G C 1.632 176.486 174.900 -0.077 0.000 1.168 504 G CA 1.238 46.285 45.100 -0.089 0.000 0.771 504 G HN 0.479 nan 8.290 nan 0.000 0.551 505 I N 0.470 120.983 120.570 -0.095 0.000 2.118 505 I HA -0.219 4.003 4.170 0.087 0.000 0.241 505 I C 2.683 178.805 176.117 0.008 0.000 1.070 505 I CA 1.197 62.455 61.300 -0.069 0.000 1.327 505 I CB -0.197 37.757 38.000 -0.075 0.000 1.034 505 I HN 0.160 nan 8.210 nan 0.000 0.405 506 I N -0.201 120.389 120.570 0.034 0.000 2.353 506 I HA -0.242 3.980 4.170 0.087 0.000 0.248 506 I C 2.434 178.628 176.117 0.129 0.000 1.119 506 I CA 1.152 62.512 61.300 0.100 0.000 1.417 506 I CB -0.323 37.708 38.000 0.052 0.000 1.078 506 I HN 0.257 nan 8.210 nan 0.000 0.421 507 Q N 0.530 120.358 119.800 0.047 0.000 2.297 507 Q HA -0.045 4.347 4.340 0.087 0.000 0.204 507 Q C 2.215 178.211 176.000 -0.008 0.000 0.962 507 Q CA 1.149 56.965 55.803 0.021 0.000 0.879 507 Q CB -0.103 28.629 28.738 -0.010 0.000 0.947 507 Q HN 0.548 nan 8.270 nan 0.000 0.462 508 A N 0.608 123.422 122.820 -0.010 0.000 2.206 508 A HA -0.094 4.278 4.320 0.087 0.000 0.211 508 A C 0.355 177.913 177.584 -0.043 0.000 1.158 508 A CA 0.079 52.096 52.037 -0.033 0.000 0.761 508 A CB -0.040 18.936 19.000 -0.040 0.000 0.801 508 A HN 0.383 nan 8.150 nan 0.000 0.473 509 Q N -0.849 118.940 119.800 -0.019 0.000 2.447 509 Q HA -0.137 4.255 4.340 0.087 0.000 0.348 509 Q C -2.224 173.747 176.000 -0.049 0.000 1.421 509 Q CA 0.248 55.977 55.803 -0.124 0.000 0.978 509 Q CB -1.617 26.891 28.738 -0.384 0.000 1.191 509 Q HN 0.529 nan 8.270 nan 0.000 0.371 510 P HA 0.042 nan 4.420 nan 0.000 0.272 510 P C 0.224 177.558 177.300 0.057 0.000 1.240 510 P CA -0.261 62.858 63.100 0.033 0.000 0.791 510 P CB 0.661 32.383 31.700 0.038 0.000 0.978 511 D N -0.534 119.884 120.400 0.029 0.000 2.216 511 D HA 0.050 4.742 4.640 0.087 0.000 0.208 511 D C 0.491 176.816 176.300 0.042 0.000 0.960 511 D CA 1.322 55.346 54.000 0.040 0.000 0.861 511 D CB 0.456 41.265 40.800 0.015 0.000 0.985 511 D HN 0.314 nan 8.370 nan 0.000 0.493 512 K N -0.351 120.064 120.400 0.024 0.000 2.551 512 K HA 0.396 4.768 4.320 0.087 0.000 0.269 512 K C -1.480 175.124 176.600 0.007 0.000 0.949 512 K CA -0.488 55.808 56.287 0.015 0.000 0.849 512 K CB 2.504 35.008 32.500 0.008 0.000 1.411 512 K HN -0.051 nan 8.250 nan 0.000 0.432 513 S N 0.754 116.455 115.700 0.001 0.000 2.634 513 S HA 0.287 4.809 4.470 0.087 0.000 0.296 513 S C 0.260 174.856 174.600 -0.007 0.000 1.104 513 S CA -0.497 57.700 58.200 -0.004 0.000 0.920 513 S CB 1.685 64.881 63.200 -0.006 0.000 1.111 513 S HN 0.668 nan 8.310 nan 0.000 0.493 514 E N 1.202 121.398 120.200 -0.005 0.000 2.208 514 E HA 0.010 4.412 4.350 0.087 0.000 0.193 514 E C 0.599 177.195 176.600 -0.007 0.000 0.988 514 E CA 0.441 56.839 56.400 -0.004 0.000 0.828 514 E CB -0.114 29.586 29.700 -0.000 0.000 0.763 514 E HN 0.499 nan 8.360 nan 0.000 0.478 515 S N 0.783 116.479 115.700 -0.006 0.000 2.474 515 S HA 0.022 4.544 4.470 0.087 0.000 0.276 515 S C 1.076 175.656 174.600 -0.033 0.000 1.227 515 S CA -0.290 57.903 58.200 -0.012 0.000 1.050 515 S CB 1.257 64.458 63.200 0.001 0.000 0.939 515 S HN 0.157 nan 8.310 nan 0.000 0.490 516 E N 4.207 124.382 120.200 -0.042 0.000 2.085 516 E HA -0.169 4.233 4.350 0.087 0.000 0.194 516 E C 1.738 178.271 176.600 -0.112 0.000 0.994 516 E CA 1.278 57.641 56.400 -0.063 0.000 0.801 516 E CB -0.154 29.512 29.700 -0.058 0.000 0.743 516 E HN 0.856 nan 8.360 nan 0.000 0.453 517 L N 0.332 121.479 121.223 -0.125 0.000 2.042 517 L HA -0.187 4.205 4.340 0.087 0.000 0.210 517 L C 2.362 179.122 176.870 -0.184 0.000 1.076 517 L CA 1.198 55.915 54.840 -0.204 0.000 0.749 517 L CB -0.154 41.826 42.059 -0.130 0.000 0.893 517 L HN 0.176 nan 8.230 nan 0.000 0.432 518 V N 0.086 119.945 119.914 -0.092 0.000 2.358 518 V HA -0.254 3.918 4.120 0.087 0.000 0.246 518 V C 2.202 178.255 176.094 -0.068 0.000 1.047 518 V CA 1.769 64.034 62.300 -0.059 0.000 1.035 518 V CB -0.769 31.043 31.823 -0.020 0.000 0.658 518 V HN 0.514 nan 8.190 nan 0.000 0.452 519 N N 0.153 118.814 118.700 -0.065 0.000 2.166 519 N HA -0.189 4.603 4.740 0.087 0.000 0.186 519 N C 1.921 177.389 175.510 -0.069 0.000 1.019 519 N CA 1.343 54.363 53.050 -0.050 0.000 0.856 519 N CB -0.288 38.176 38.487 -0.038 0.000 0.993 519 N HN 0.604 nan 8.380 nan 0.000 0.426 520 Q N 0.317 120.039 119.800 -0.129 0.000 2.079 520 Q HA 0.023 4.415 4.340 0.087 0.000 0.200 520 Q C 2.149 178.113 176.000 -0.061 0.000 0.974 520 Q CA 0.769 56.484 55.803 -0.145 0.000 0.840 520 Q CB -0.016 28.467 28.738 -0.425 0.000 0.898 520 Q HN 0.390 nan 8.270 nan 0.000 0.430 521 I N 0.516 121.023 120.570 -0.105 0.000 2.179 521 I HA -0.306 3.916 4.170 0.087 0.000 0.242 521 I C 2.164 178.221 176.117 -0.100 0.000 1.088 521 I CA 1.213 62.500 61.300 -0.021 0.000 1.357 521 I CB -0.225 37.753 38.000 -0.037 0.000 1.051 521 I HN 0.207 nan 8.210 nan 0.000 0.409 522 I N 0.690 121.191 120.570 -0.115 0.000 2.264 522 I HA -0.318 3.904 4.170 0.087 0.000 0.248 522 I C 2.711 178.759 176.117 -0.115 0.000 1.111 522 I CA 1.586 62.792 61.300 -0.156 0.000 1.382 522 I CB -0.479 37.515 38.000 -0.010 0.000 1.060 522 I HN 0.380 nan 8.210 nan 0.000 0.418 523 E N 0.821 120.994 120.200 -0.046 0.000 2.072 523 E HA -0.268 4.134 4.350 0.087 0.000 0.191 523 E C 2.001 178.587 176.600 -0.023 0.000 0.985 523 E CA 1.093 57.485 56.400 -0.013 0.000 0.801 523 E CB -0.138 29.568 29.700 0.009 0.000 0.750 523 E HN 0.463 nan 8.360 nan 0.000 0.452 524 Q N 0.760 120.549 119.800 -0.018 0.000 2.061 524 Q HA -0.137 4.255 4.340 0.087 0.000 0.204 524 Q C 2.588 178.524 176.000 -0.107 0.000 0.984 524 Q CA 1.366 57.144 55.803 -0.041 0.000 0.846 524 Q CB -0.431 28.302 28.738 -0.008 0.000 0.902 524 Q HN 0.431 nan 8.270 nan 0.000 0.421 525 L N 0.155 121.253 121.223 -0.208 0.000 2.083 525 L HA -0.166 4.226 4.340 0.087 0.000 0.209 525 L C 2.374 179.157 176.870 -0.146 0.000 1.083 525 L CA 0.773 55.420 54.840 -0.321 0.000 0.752 525 L CB -0.478 41.059 42.059 -0.870 0.000 0.899 525 L HN 0.187 nan 8.230 nan 0.000 0.433 526 I N -0.330 120.200 120.570 -0.067 0.000 2.286 526 I HA -0.264 3.958 4.170 0.087 0.000 0.248 526 I C 2.543 178.674 176.117 0.024 0.000 1.115 526 I CA 0.987 62.318 61.300 0.051 0.000 1.392 526 I CB -0.319 37.724 38.000 0.073 0.000 1.065 526 I HN 0.165 nan 8.210 nan 0.000 0.418 527 K N 1.469 121.864 120.400 -0.008 0.000 2.147 527 K HA -0.085 4.287 4.320 0.087 0.000 0.205 527 K C 0.713 177.305 176.600 -0.013 0.000 1.049 527 K CA 1.091 57.372 56.287 -0.010 0.000 0.936 527 K CB 0.072 32.558 32.500 -0.023 0.000 0.722 527 K HN 0.006 nan 8.250 nan 0.000 0.446 528 K N 0.770 121.157 120.400 -0.021 0.000 2.202 528 K HA 0.027 4.399 4.320 0.087 0.000 0.264 528 K C 0.737 177.341 176.600 0.007 0.000 1.010 528 K CA 0.227 56.502 56.287 -0.019 0.000 0.940 528 K CB 0.922 33.400 32.500 -0.037 0.000 0.983 528 K HN 0.139 nan 8.250 nan 0.000 0.475 529 E N 1.295 121.498 120.200 0.006 0.000 2.060 529 E HA -0.038 4.364 4.350 0.087 0.000 0.189 529 E C -0.290 176.327 176.600 0.028 0.000 0.974 529 E CA 1.124 57.535 56.400 0.017 0.000 0.808 529 E CB 0.350 30.057 29.700 0.012 0.000 0.768 529 E HN 0.286 nan 8.360 nan 0.000 0.453 530 K N 0.803 121.219 120.400 0.026 0.000 2.541 530 K HA 0.397 4.769 4.320 0.087 0.000 0.250 530 K C -1.617 175.011 176.600 0.046 0.000 0.950 530 K CA -0.411 55.902 56.287 0.044 0.000 0.805 530 K CB 3.122 35.646 32.500 0.040 0.000 1.166 530 K HN -0.110 nan 8.250 nan 0.000 0.430 531 V N 4.220 124.174 119.914 0.067 0.000 2.604 531 V HA 0.489 4.661 4.120 0.087 0.000 0.305 531 V C -1.879 174.292 176.094 0.129 0.000 1.043 531 V CA -0.598 61.737 62.300 0.059 0.000 0.888 531 V CB 1.349 33.170 31.823 -0.003 0.000 0.995 531 V HN 0.750 nan 8.190 nan 0.000 0.429 532 Y N 6.904 127.202 120.300 -0.003 0.000 2.331 532 Y HA 0.733 5.334 4.550 0.085 0.000 0.334 532 Y C -1.100 174.800 175.900 0.001 0.000 0.960 532 Y CA -0.949 57.156 58.100 0.007 0.000 1.130 532 Y CB 1.809 40.271 38.460 0.003 0.000 1.164 532 Y HN 0.750 nan 8.280 nan 0.000 0.458 533 L N 6.388 127.260 121.223 -0.585 0.000 2.313 533 L HA 0.949 5.341 4.340 0.087 0.000 0.283 533 L C -1.066 175.408 176.870 -0.661 0.000 1.013 533 L CA -0.285 54.273 54.840 -0.468 0.000 0.816 533 L CB 1.110 43.049 42.059 -0.200 0.000 1.236 533 L HN 0.758 nan 8.230 nan 0.000 0.419 534 A N 3.986 126.552 122.820 -0.424 0.000 2.430 534 A HA 0.741 5.113 4.320 0.087 0.000 0.300 534 A C -2.063 175.537 177.584 0.026 0.000 1.124 534 A CA -0.590 51.327 52.037 -0.201 0.000 0.766 534 A CB 0.914 19.881 19.000 -0.054 0.000 1.328 534 A HN 0.827 nan 8.150 nan 0.000 0.424 535 W N 1.028 122.299 121.300 -0.047 0.000 2.666 535 W HA 0.605 5.316 4.660 0.086 0.000 0.334 535 W C -0.927 175.609 176.519 0.029 0.000 1.051 535 W CA -0.378 56.964 57.345 -0.005 0.000 1.224 535 W CB 1.831 31.290 29.460 -0.001 0.000 1.405 535 W HN 0.947 nan 8.180 nan 0.000 0.513 536 V N 3.121 122.333 119.914 -1.169 0.000 3.049 536 V HA 0.720 4.892 4.120 0.087 0.000 0.309 536 V C -2.720 172.314 176.094 -1.767 0.000 1.148 536 V CA -2.875 58.749 62.300 -1.126 0.000 0.990 536 V CB 1.763 33.325 31.823 -0.434 0.000 1.039 536 V HN 0.523 nan 8.190 nan 0.000 0.430 537 P HA 0.346 nan 4.420 nan 0.000 0.276 537 P C 0.004 177.116 177.300 -0.313 0.000 1.230 537 P CA 0.348 63.069 63.100 -0.632 0.000 0.776 537 P CB 1.062 32.649 31.700 -0.188 0.000 0.888 538 A N 3.772 126.506 122.820 -0.144 0.000 2.520 538 A HA 0.026 4.398 4.320 0.087 0.000 0.235 538 A C 0.726 178.268 177.584 -0.070 0.000 1.065 538 A CA 0.144 52.095 52.037 -0.143 0.000 0.764 538 A CB -0.969 18.040 19.000 0.015 0.000 1.002 538 A HN 0.801 nan 8.150 nan 0.000 0.502 539 H N 0.398 119.448 119.070 -0.033 0.000 2.741 539 H HA -0.103 4.506 4.556 0.088 0.000 0.305 539 H C -0.080 175.233 175.328 -0.025 0.000 1.169 539 H CA 1.241 57.276 56.048 -0.023 0.000 1.144 539 H CB -0.926 28.832 29.762 -0.006 0.000 1.397 539 H HN 0.678 nan 8.280 nan 0.000 0.409 540 K N -0.051 120.343 120.400 -0.010 0.000 2.514 540 K HA 0.270 4.642 4.320 0.087 0.000 0.207 540 K C 1.578 178.162 176.600 -0.027 0.000 1.035 540 K CA 0.455 56.737 56.287 -0.008 0.000 1.113 540 K CB 0.960 33.446 32.500 -0.022 0.000 0.846 540 K HN 0.572 nan 8.250 nan 0.000 0.491 541 G N 1.584 110.362 108.800 -0.036 0.000 2.176 541 G HA2 -0.274 3.738 3.960 0.087 0.000 0.253 541 G HA3 -0.274 3.738 3.960 0.087 0.000 0.253 541 G C 0.195 175.056 174.900 -0.064 0.000 0.979 541 G CA -0.215 44.861 45.100 -0.041 0.000 0.641 541 G HN 0.314 nan 8.290 nan 0.000 0.530 542 I N 2.509 123.030 120.570 -0.082 0.000 2.576 542 I HA 0.334 4.556 4.170 0.087 0.000 0.288 542 I C 2.002 178.029 176.117 -0.149 0.000 1.126 542 I CA 0.971 62.218 61.300 -0.089 0.000 1.362 542 I CB 0.720 38.677 38.000 -0.072 0.000 1.419 542 I HN 0.133 nan 8.210 nan 0.000 0.533 543 G N 4.711 113.408 108.800 -0.172 0.000 2.440 543 G HA2 -0.221 3.791 3.960 0.087 0.000 0.218 543 G HA3 -0.221 3.791 3.960 0.087 0.000 0.218 543 G C 1.597 176.275 174.900 -0.368 0.000 1.154 543 G CA 0.883 45.852 45.100 -0.218 0.000 0.767 543 G HN 0.768 nan 8.290 nan 0.000 0.552 544 G N 0.770 109.129 108.800 -0.734 0.000 2.402 544 G HA2 -0.261 3.751 3.960 0.087 0.000 0.216 544 G HA3 -0.261 3.751 3.960 0.087 0.000 0.216 544 G C 1.641 176.185 174.900 -0.593 0.000 1.162 544 G CA 1.173 45.547 45.100 -1.210 0.000 0.777 544 G HN 0.558 nan 8.290 nan 0.000 0.539 545 N N 0.335 118.835 118.700 -0.332 0.000 2.104 545 N HA -0.128 4.664 4.740 0.087 0.000 0.190 545 N C 2.071 177.498 175.510 -0.137 0.000 1.024 545 N CA 1.695 54.694 53.050 -0.086 0.000 0.853 545 N CB -0.185 38.256 38.487 -0.076 0.000 1.008 545 N HN 0.216 nan 8.380 nan 0.000 0.424 546 E N 0.409 120.508 120.200 -0.168 0.000 2.077 546 E HA -0.131 4.271 4.350 0.087 0.000 0.193 546 E C 1.991 178.531 176.600 -0.101 0.000 0.989 546 E CA 1.173 57.492 56.400 -0.136 0.000 0.800 546 E CB -0.212 29.421 29.700 -0.112 0.000 0.746 546 E HN 0.485 nan 8.360 nan 0.000 0.452 547 Q N -0.554 119.173 119.800 -0.121 0.000 2.061 547 Q HA -0.133 4.259 4.340 0.087 0.000 0.204 547 Q C 2.263 178.234 176.000 -0.048 0.000 0.984 547 Q CA 1.592 57.344 55.803 -0.085 0.000 0.846 547 Q CB -0.238 28.434 28.738 -0.111 0.000 0.902 547 Q HN 0.237 nan 8.270 nan 0.000 0.421 548 V N 0.935 120.829 119.914 -0.034 0.000 2.515 548 V HA -0.250 3.922 4.120 0.087 0.000 0.250 548 V C 1.696 177.790 176.094 0.001 0.000 1.058 548 V CA 2.376 64.683 62.300 0.013 0.000 1.064 548 V CB -0.298 31.577 31.823 0.086 0.000 0.675 548 V HN 0.453 nan 8.190 nan 0.000 0.461 549 D N 0.028 120.411 120.400 -0.027 0.000 2.104 549 D HA -0.301 4.391 4.640 0.087 0.000 0.194 549 D C 2.212 178.519 176.300 0.011 0.000 0.994 549 D CA 2.103 56.089 54.000 -0.025 0.000 0.830 549 D CB -0.347 40.391 40.800 -0.104 0.000 0.959 549 D HN 0.492 nan 8.370 nan 0.000 0.452 550 K N -0.402 120.001 120.400 0.005 0.000 2.147 550 K HA -0.079 4.293 4.320 0.087 0.000 0.205 550 K C 2.184 178.788 176.600 0.005 0.000 1.049 550 K CA 0.747 57.042 56.287 0.013 0.000 0.936 550 K CB -0.055 32.448 32.500 0.004 0.000 0.722 550 K HN 0.260 nan 8.250 nan 0.000 0.446 551 L N 0.551 121.772 121.223 -0.003 0.000 2.109 551 L HA -0.115 4.277 4.340 0.087 0.000 0.207 551 L C 2.301 179.169 176.870 -0.004 0.000 1.086 551 L CA 0.892 55.728 54.840 -0.008 0.000 0.760 551 L CB -0.278 41.771 42.059 -0.016 0.000 0.910 551 L HN 0.143 nan 8.230 nan 0.000 0.437 552 V N -4.403 115.513 119.914 0.005 0.000 3.052 552 V HA -0.023 4.149 4.120 0.087 0.000 0.254 552 V C 2.256 178.360 176.094 0.015 0.000 1.100 552 V CA 1.211 63.517 62.300 0.009 0.000 1.112 552 V CB -0.092 31.741 31.823 0.017 0.000 0.738 552 V HN 0.452 nan 8.190 nan 0.000 0.469 553 S N 0.914 116.627 115.700 0.023 0.000 2.517 553 S HA 0.441 4.963 4.470 0.087 0.000 0.214 553 S C 1.237 175.848 174.600 0.019 0.000 0.991 553 S CA 0.317 58.535 58.200 0.030 0.000 0.906 553 S CB -0.357 62.876 63.200 0.055 0.000 0.789 553 S HN 1.102 nan 8.310 nan 0.000 0.513 554 A N 1.298 124.125 122.820 0.012 0.000 2.566 554 A HA 0.469 4.841 4.320 0.087 0.000 0.245 554 A C 1.593 179.179 177.584 0.003 0.000 1.056 554 A CA 0.368 52.409 52.037 0.006 0.000 0.757 554 A CB -1.291 17.709 19.000 0.001 0.000 0.979 554 A HN 1.610 nan 8.150 nan 0.000 0.508 555 G N 1.582 110.383 108.800 0.002 0.000 2.225 555 G HA2 -0.278 3.734 3.960 0.087 0.000 0.272 555 G HA3 -0.278 3.734 3.960 0.087 0.000 0.272 555 G C 0.592 175.494 174.900 0.002 0.000 0.996 555 G CA 0.851 45.952 45.100 0.001 0.000 0.710 555 G HN 0.686 nan 8.290 nan 0.000 0.522 556 I N -1.218 119.355 120.570 0.005 0.000 3.518 556 I HA 0.257 4.479 4.170 0.087 0.000 0.260 556 I C 1.704 177.825 176.117 0.006 0.000 1.148 556 I CA 0.337 61.640 61.300 0.005 0.000 1.440 556 I CB -0.618 37.387 38.000 0.008 0.000 1.485 556 I HN 0.266 nan 8.210 nan 0.000 0.456 557 R N 0.000 120.506 120.500 0.009 0.000 2.786 557 R HA 0.000 4.392 4.340 0.087 0.000 0.208 557 R CA 0.000 56.104 56.100 0.007 0.000 0.921 557 R CB 0.000 30.309 30.300 0.014 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535