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 3n8e_1_A DATA FIRST_RESID 439 DATA SEQUENCE DVTPLSLGIE TLGGVFTKLI NRNTTIPTKK SQVFSTAADG QTQVEIKVCQ DATA SEQUENCE GEREMAGDNK LLGQFTLIGI PPAPRGVPQI EVTFDIDANG IVHVSAKDKG DATA SEQUENCE TGREQQIVIQ SSGGLSKDDI ENMVKNAEKY AEEDRRKKER VEAVNMAEGI DATA SEQUENCE IHDTETKME 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 439 D HA 0.000 nan 4.640 nan 0.000 0.175 439 D C 0.000 176.314 176.300 0.023 0.000 2.045 439 D CA 0.000 54.011 54.000 0.019 0.000 0.868 439 D CB 0.000 40.812 40.800 0.021 0.000 0.688 440 V N -0.526 119.402 119.914 0.024 0.000 3.078 440 V HA 0.837 4.960 4.120 0.005 0.000 0.311 440 V C 0.302 176.416 176.094 0.033 0.000 1.138 440 V CA -0.779 61.538 62.300 0.027 0.000 1.007 440 V CB 1.471 33.307 31.823 0.023 0.000 1.045 440 V HN 0.637 nan 8.190 nan 0.000 0.432 441 T N 0.502 115.080 114.554 0.039 0.000 2.817 441 T HA 0.317 4.670 4.350 0.005 0.000 0.295 441 T C -1.235 173.489 174.700 0.040 0.000 0.958 441 T CA -0.464 61.664 62.100 0.047 0.000 1.157 441 T CB 0.837 69.740 68.868 0.057 0.000 0.898 441 T HN 0.752 nan 8.240 nan 0.000 0.536 442 P HA 0.105 nan 4.420 nan 0.000 0.219 442 P C 0.164 177.483 177.300 0.032 0.000 1.150 442 P CA 0.632 63.751 63.100 0.031 0.000 0.814 442 P CB 0.253 31.970 31.700 0.028 0.000 0.787 443 L N -1.713 119.534 121.223 0.041 0.000 2.376 443 L HA 0.339 4.681 4.340 0.005 0.000 0.258 443 L C 0.141 177.052 176.870 0.068 0.000 1.013 443 L CA -1.042 53.824 54.840 0.043 0.000 0.822 443 L CB 2.052 44.127 42.059 0.027 0.000 1.388 443 L HN -0.367 nan 8.230 nan 0.000 0.413 444 S N 1.592 117.344 115.700 0.086 0.000 2.549 444 S HA 0.463 4.936 4.470 0.005 0.000 0.286 444 S C -0.369 174.363 174.600 0.219 0.000 1.314 444 S CA -0.256 58.026 58.200 0.136 0.000 1.062 444 S CB 0.157 63.472 63.200 0.192 0.000 0.865 444 S HN 0.243 nan 8.310 nan 0.000 0.498 445 L N 2.106 123.415 121.223 0.143 0.000 2.342 445 L HA 0.871 5.213 4.340 0.005 0.000 0.271 445 L C 0.666 177.429 176.870 -0.178 0.000 1.008 445 L CA -0.338 54.580 54.840 0.129 0.000 0.818 445 L CB 2.062 44.186 42.059 0.109 0.000 1.296 445 L HN 0.846 nan 8.230 nan 0.000 0.427 446 G N 1.681 110.423 108.800 -0.096 0.000 2.494 446 G HA2 0.601 4.564 3.960 0.005 0.000 0.308 446 G HA3 0.601 4.564 3.960 0.005 0.000 0.308 446 G C -1.757 173.156 174.900 0.022 0.000 1.263 446 G CA -0.510 44.317 45.100 -0.455 0.000 0.840 446 G HN 0.684 nan 8.290 nan 0.000 0.479 447 I N -2.519 117.983 120.570 -0.113 0.000 3.042 447 I HA 0.786 4.958 4.170 0.005 0.000 0.310 447 I C -0.573 175.534 176.117 -0.018 0.000 1.117 447 I CA -1.053 60.261 61.300 0.024 0.000 1.003 447 I CB 2.599 40.570 38.000 -0.048 0.000 1.228 447 I HN 0.574 nan 8.210 nan 0.000 0.443 448 E N 2.597 122.812 120.200 0.025 0.000 2.259 448 E HA 0.399 4.752 4.350 0.005 0.000 0.281 448 E C -0.692 175.874 176.600 -0.056 0.000 1.037 448 E CA -0.325 56.092 56.400 0.029 0.000 0.854 448 E CB 0.990 30.714 29.700 0.039 0.000 1.051 448 E HN 0.798 nan 8.360 nan 0.000 0.409 449 T N 1.253 115.788 114.554 -0.031 0.000 2.905 449 T HA 0.310 4.662 4.350 0.005 0.000 0.283 449 T C 0.055 174.754 174.700 -0.002 0.000 1.031 449 T CA -1.041 61.038 62.100 -0.036 0.000 1.002 449 T CB 0.695 69.569 68.868 0.008 0.000 1.200 449 T HN 0.419 nan 8.240 nan 0.000 0.560 450 L N 1.732 122.958 121.223 0.006 0.000 2.706 450 L HA 0.332 4.674 4.340 0.005 0.000 0.282 450 L C 1.396 178.275 176.870 0.014 0.000 1.219 450 L CA 2.349 57.193 54.840 0.007 0.000 0.935 450 L CB -0.831 41.234 42.059 0.011 0.000 1.204 450 L HN 1.304 nan 8.230 nan 0.000 0.491 451 G N 2.351 111.157 108.800 0.010 0.000 2.175 451 G HA2 -0.017 3.946 3.960 0.005 0.000 0.244 451 G HA3 -0.017 3.946 3.960 0.005 0.000 0.244 451 G C 1.144 176.053 174.900 0.017 0.000 0.982 451 G CA 0.406 45.514 45.100 0.013 0.000 0.641 451 G HN 2.099 nan 8.290 nan 0.000 0.527 452 G N -1.937 106.875 108.800 0.019 0.000 2.175 452 G HA2 0.071 4.034 3.960 0.005 0.000 0.244 452 G HA3 0.071 4.034 3.960 0.005 0.000 0.244 452 G C 1.143 176.075 174.900 0.052 0.000 0.982 452 G CA 1.204 46.319 45.100 0.026 0.000 0.641 452 G HN 2.165 nan 8.290 nan 0.000 0.527 453 V N 1.012 120.961 119.914 0.057 0.000 2.763 453 V HA 0.545 4.667 4.120 0.005 0.000 0.306 453 V C 0.505 176.678 176.094 0.132 0.000 1.059 453 V CA 0.053 62.405 62.300 0.086 0.000 1.138 453 V CB 0.892 32.751 31.823 0.061 0.000 0.940 453 V HN 0.766 nan 8.190 nan 0.000 0.489 454 F N 5.884 125.835 119.950 0.002 0.000 2.375 454 F HA 0.463 4.991 4.527 0.003 0.000 0.362 454 F C 0.517 176.324 175.800 0.012 0.000 1.129 454 F CA -0.375 57.626 58.000 0.001 0.000 1.154 454 F CB 0.629 39.627 39.000 -0.004 0.000 1.205 454 F HN 0.568 nan 8.300 nan 0.000 0.513 455 T N 6.539 120.878 114.554 -0.358 0.000 2.723 455 T HA 0.113 4.465 4.350 0.005 0.000 0.297 455 T C -0.091 174.211 174.700 -0.663 0.000 0.925 455 T CA -0.477 61.426 62.100 -0.327 0.000 1.030 455 T CB 0.395 69.249 68.868 -0.022 0.000 0.905 455 T HN 0.555 nan 8.240 nan 0.000 0.502 456 K N 3.129 123.144 120.400 -0.641 0.000 2.368 456 K HA 0.254 4.577 4.320 0.005 0.000 0.282 456 K C 0.264 176.646 176.600 -0.363 0.000 1.035 456 K CA -0.213 55.719 56.287 -0.592 0.000 0.973 456 K CB 0.408 32.740 32.500 -0.279 0.000 0.957 456 K HN 0.407 nan 8.250 nan 0.000 0.474 457 L N 4.419 125.382 121.223 -0.434 0.000 2.653 457 L HA 0.330 4.672 4.340 0.005 0.000 0.230 457 L C -0.176 176.515 176.870 -0.299 0.000 1.055 457 L CA 0.249 54.862 54.840 -0.377 0.000 0.880 457 L CB 0.571 42.282 42.059 -0.581 0.000 1.195 457 L HN 0.570 nan 8.230 nan 0.000 0.492 458 I N 0.505 120.890 120.570 -0.309 0.000 2.468 458 I HA 0.240 4.413 4.170 0.005 0.000 0.284 458 I C -0.879 175.196 176.117 -0.070 0.000 1.038 458 I CA -0.723 60.490 61.300 -0.145 0.000 1.083 458 I CB 1.259 39.200 38.000 -0.098 0.000 1.223 458 I HN 0.017 nan 8.210 nan 0.000 0.443 459 N N 5.878 124.556 118.700 -0.036 0.000 2.479 459 N HA 0.139 4.882 4.740 0.005 0.000 0.257 459 N C 0.056 175.577 175.510 0.018 0.000 1.232 459 N CA -0.377 52.673 53.050 0.000 0.000 0.920 459 N CB 0.619 39.105 38.487 -0.000 0.000 1.105 459 N HN 0.587 nan 8.380 nan 0.000 0.444 460 R N 0.649 121.169 120.500 0.034 0.000 2.756 460 R HA 0.017 4.360 4.340 0.005 0.000 0.264 460 R C -0.428 175.888 176.300 0.026 0.000 1.026 460 R CA 0.068 56.189 56.100 0.035 0.000 1.121 460 R CB -0.218 30.105 30.300 0.038 0.000 0.999 460 R HN 0.733 nan 8.270 nan 0.000 0.449 461 N N -0.715 118.001 118.700 0.026 0.000 2.815 461 N HA -0.156 4.587 4.740 0.005 0.000 0.249 461 N C -1.265 174.257 175.510 0.020 0.000 1.114 461 N CA 0.962 54.026 53.050 0.022 0.000 0.717 461 N CB -0.878 37.620 38.487 0.018 0.000 1.074 461 N HN 0.717 nan 8.380 nan 0.000 0.555 462 T N 0.900 115.468 114.554 0.023 0.000 2.806 462 T HA 0.302 4.654 4.350 0.005 0.000 0.290 462 T C 0.828 175.543 174.700 0.025 0.000 0.966 462 T CA -0.321 61.791 62.100 0.021 0.000 1.060 462 T CB 0.920 69.800 68.868 0.020 0.000 0.927 462 T HN 0.234 nan 8.240 nan 0.000 0.485 463 T N 1.823 116.390 114.554 0.021 0.000 2.916 463 T HA 0.386 4.739 4.350 0.005 0.000 0.303 463 T C 0.373 175.090 174.700 0.028 0.000 1.025 463 T CA -0.751 61.362 62.100 0.022 0.000 1.142 463 T CB -0.427 68.451 68.868 0.017 0.000 0.947 463 T HN 0.574 nan 8.240 nan 0.000 0.544 464 I N 1.012 121.601 120.570 0.030 0.000 2.392 464 I HA 0.621 4.794 4.170 0.005 0.000 0.295 464 I C -2.276 173.857 176.117 0.027 0.000 0.985 464 I CA -2.948 58.374 61.300 0.036 0.000 1.221 464 I CB 1.173 39.201 38.000 0.046 0.000 1.366 464 I HN 0.400 nan 8.210 nan 0.000 0.467 465 P HA 0.245 nan 4.420 nan 0.000 0.272 465 P C -0.467 176.850 177.300 0.029 0.000 1.230 465 P CA -0.058 63.058 63.100 0.026 0.000 0.788 465 P CB 1.389 33.095 31.700 0.011 0.000 0.949 466 T N -0.328 114.249 114.554 0.039 0.000 2.840 466 T HA 0.432 4.785 4.350 0.005 0.000 0.317 466 T C -1.707 173.028 174.700 0.058 0.000 1.401 466 T CA -0.730 61.397 62.100 0.044 0.000 1.028 466 T CB 1.478 70.376 68.868 0.050 0.000 1.317 466 T HN 0.512 nan 8.240 nan 0.000 0.495 467 K N 2.496 122.929 120.400 0.056 0.000 2.464 467 K HA 0.683 5.006 4.320 0.005 0.000 0.253 467 K C -1.820 174.824 176.600 0.074 0.000 0.933 467 K CA -0.735 55.595 56.287 0.071 0.000 0.801 467 K CB 1.723 34.248 32.500 0.042 0.000 1.271 467 K HN 0.540 nan 8.250 nan 0.000 0.430 468 K N 1.104 121.570 120.400 0.110 0.000 2.565 468 K HA 0.334 4.657 4.320 0.005 0.000 0.251 468 K C -1.630 175.044 176.600 0.125 0.000 0.956 468 K CA -0.359 55.978 56.287 0.082 0.000 0.809 468 K CB 2.208 34.728 32.500 0.034 0.000 1.267 468 K HN 0.515 nan 8.250 nan 0.000 0.438 469 S N 1.748 117.501 115.700 0.088 0.000 2.607 469 S HA 0.584 5.057 4.470 0.005 0.000 0.303 469 S C -1.457 173.183 174.600 0.066 0.000 1.086 469 S CA -0.782 57.483 58.200 0.107 0.000 0.995 469 S CB 1.829 65.074 63.200 0.076 0.000 1.084 469 S HN 0.536 nan 8.310 nan 0.000 0.507 470 Q N 1.100 120.954 119.800 0.090 0.000 2.386 470 Q HA 0.495 4.838 4.340 0.005 0.000 0.274 470 Q C -2.094 173.837 176.000 -0.115 0.000 1.011 470 Q CA -0.494 55.257 55.803 -0.087 0.000 0.867 470 Q CB 1.548 30.175 28.738 -0.185 0.000 1.409 470 Q HN 0.497 nan 8.270 nan 0.000 0.395 471 V N 4.017 123.759 119.914 -0.288 0.000 2.481 471 V HA 0.609 4.731 4.120 0.005 0.000 0.286 471 V C -0.652 175.188 176.094 -0.423 0.000 1.042 471 V CA -0.070 62.133 62.300 -0.162 0.000 0.928 471 V CB 0.799 32.574 31.823 -0.080 0.000 0.986 471 V HN 0.611 nan 8.190 nan 0.000 0.462 472 F N 1.301 121.247 119.950 -0.007 0.000 2.691 472 F HA 0.798 5.327 4.527 0.003 0.000 0.334 472 F C 0.441 176.229 175.800 -0.021 0.000 1.107 472 F CA -0.576 57.413 58.000 -0.018 0.000 0.991 472 F CB 2.079 41.067 39.000 -0.020 0.000 1.400 472 F HN 0.474 nan 8.300 nan 0.000 0.503 473 S N -1.248 114.559 115.700 0.179 0.000 2.705 473 S HA 0.568 5.040 4.470 0.005 0.000 0.280 473 S C -1.121 173.509 174.600 0.049 0.000 1.174 473 S CA -0.601 57.646 58.200 0.079 0.000 0.823 473 S CB 1.234 64.451 63.200 0.028 0.000 1.162 473 S HN 0.787 nan 8.310 nan 0.000 0.487 474 T N 0.386 114.947 114.554 0.011 0.000 2.918 474 T HA 0.573 4.926 4.350 0.005 0.000 0.302 474 T C 1.016 175.699 174.700 -0.029 0.000 1.045 474 T CA -0.012 62.082 62.100 -0.010 0.000 1.114 474 T CB 1.095 69.954 68.868 -0.014 0.000 0.965 474 T HN 0.779 nan 8.240 nan 0.000 0.540 475 A N 1.699 124.502 122.820 -0.029 0.000 2.178 475 A HA 0.647 4.970 4.320 0.005 0.000 0.211 475 A C 1.203 178.754 177.584 -0.055 0.000 1.157 475 A CA 0.419 52.433 52.037 -0.039 0.000 0.780 475 A CB -0.434 18.553 19.000 -0.022 0.000 0.828 475 A HN 1.391 nan 8.150 nan 0.000 0.476 476 A N -0.597 122.197 122.820 -0.042 0.000 2.566 476 A HA 0.574 4.896 4.320 0.005 0.000 0.292 476 A C -1.619 175.964 177.584 -0.002 0.000 1.112 476 A CA -0.736 51.288 52.037 -0.021 0.000 0.707 476 A CB 0.639 19.643 19.000 0.006 0.000 1.302 476 A HN 0.090 nan 8.150 nan 0.000 0.409 477 D N 0.378 120.810 120.400 0.054 0.000 2.424 477 D HA 0.397 5.039 4.640 0.005 0.000 0.244 477 D C 1.324 177.648 176.300 0.041 0.000 1.134 477 D CA 1.857 55.901 54.000 0.074 0.000 0.881 477 D CB 0.968 41.848 40.800 0.133 0.000 1.191 477 D HN 1.432 nan 8.370 nan 0.000 0.445 478 G N 2.327 111.146 108.800 0.031 0.000 2.189 478 G HA2 -0.358 3.605 3.960 0.005 0.000 0.267 478 G HA3 -0.358 3.605 3.960 0.005 0.000 0.267 478 G C 0.493 175.400 174.900 0.012 0.000 0.975 478 G CA 0.388 45.500 45.100 0.021 0.000 0.644 478 G HN 0.618 nan 8.290 nan 0.000 0.537 479 Q N 1.068 120.873 119.800 0.007 0.000 2.242 479 Q HA 0.312 4.654 4.340 0.005 0.000 0.284 479 Q C 1.874 177.873 176.000 -0.002 0.000 1.130 479 Q CA 0.934 56.736 55.803 -0.001 0.000 0.940 479 Q CB 0.241 28.974 28.738 -0.008 0.000 1.146 479 Q HN 0.555 nan 8.270 nan 0.000 0.388 480 T N 0.324 114.877 114.554 -0.003 0.000 3.057 480 T HA 0.006 4.358 4.350 0.005 0.000 0.254 480 T C 0.238 174.934 174.700 -0.006 0.000 1.094 480 T CA 0.233 62.332 62.100 -0.001 0.000 1.088 480 T CB 0.143 69.012 68.868 0.001 0.000 0.934 480 T HN 0.678 nan 8.240 nan 0.000 0.497 481 Q N 0.543 120.334 119.800 -0.016 0.000 2.462 481 Q HA 0.682 5.025 4.340 0.005 0.000 0.285 481 Q C -1.598 174.372 176.000 -0.050 0.000 1.035 481 Q CA -1.450 54.336 55.803 -0.029 0.000 0.799 481 Q CB 2.644 31.365 28.738 -0.028 0.000 1.452 481 Q HN 0.171 nan 8.270 nan 0.000 0.404 482 V N -2.537 117.328 119.914 -0.082 0.000 2.638 482 V HA 0.591 4.713 4.120 0.005 0.000 0.306 482 V C -0.845 175.134 176.094 -0.190 0.000 1.052 482 V CA -0.736 61.493 62.300 -0.119 0.000 0.885 482 V CB 1.732 33.485 31.823 -0.117 0.000 0.999 482 V HN 0.950 nan 8.190 nan 0.000 0.424 483 E N 4.468 124.559 120.200 -0.182 0.000 2.146 483 E HA 0.452 4.805 4.350 0.005 0.000 0.282 483 E C -0.927 175.502 176.600 -0.285 0.000 0.989 483 E CA -0.813 55.455 56.400 -0.220 0.000 0.799 483 E CB 1.234 30.856 29.700 -0.131 0.000 1.088 483 E HN 0.740 nan 8.360 nan 0.000 0.397 484 I N 4.862 125.159 120.570 -0.454 0.000 2.291 484 I HA 0.220 4.393 4.170 0.005 0.000 0.290 484 I C -0.123 175.870 176.117 -0.208 0.000 1.050 484 I CA -0.357 60.685 61.300 -0.430 0.000 1.245 484 I CB 0.616 38.152 38.000 -0.773 0.000 1.405 484 I HN 0.363 nan 8.210 nan 0.000 0.478 485 K N 5.504 125.847 120.400 -0.095 0.000 2.299 485 K HA 0.432 4.755 4.320 0.005 0.000 0.268 485 K C -0.543 176.099 176.600 0.070 0.000 1.075 485 K CA -0.527 55.758 56.287 -0.004 0.000 0.936 485 K CB 1.772 34.271 32.500 -0.001 0.000 1.228 485 K HN 0.322 nan 8.250 nan 0.000 0.454 486 V N 3.929 123.908 119.914 0.107 0.000 2.470 486 V HA 0.064 4.186 4.120 0.005 0.000 0.276 486 V C 0.216 176.436 176.094 0.209 0.000 1.040 486 V CA -0.452 61.967 62.300 0.199 0.000 1.008 486 V CB 0.243 32.142 31.823 0.125 0.000 0.990 486 V HN 0.837 nan 8.190 nan 0.000 0.477 487 C N 4.502 123.989 119.300 0.313 0.000 2.667 487 C HA 0.711 5.174 4.460 0.005 0.000 0.323 487 C C -0.122 175.044 174.990 0.294 0.000 1.214 487 C CA -0.777 58.396 59.018 0.259 0.000 1.721 487 C CB 1.648 29.545 27.740 0.262 0.000 2.275 487 C HN 0.898 nan 8.230 nan 0.000 0.491 488 Q N 0.535 120.378 119.800 0.071 0.000 2.305 488 Q HA 0.611 4.953 4.340 0.005 0.000 0.271 488 Q C -0.408 175.504 176.000 -0.146 0.000 1.046 488 Q CA 0.100 55.922 55.803 0.032 0.000 0.798 488 Q CB 2.116 30.892 28.738 0.064 0.000 1.286 488 Q HN 1.211 nan 8.270 nan 0.000 0.435 489 G N 1.945 110.642 108.800 -0.173 0.000 2.362 489 G HA2 0.010 3.973 3.960 0.005 0.000 0.288 489 G HA3 0.010 3.973 3.960 0.005 0.000 0.288 489 G C -0.868 173.906 174.900 -0.209 0.000 1.305 489 G CA -0.503 44.465 45.100 -0.219 0.000 0.910 489 G HN 0.489 nan 8.290 nan 0.000 0.518 490 E N -0.099 120.008 120.200 -0.155 0.000 2.562 490 E HA 0.163 4.515 4.350 0.005 0.000 0.214 490 E C 0.752 177.317 176.600 -0.058 0.000 0.979 490 E CA -0.163 56.206 56.400 -0.052 0.000 1.002 490 E CB 0.631 30.329 29.700 -0.004 0.000 1.048 490 E HN 0.347 nan 8.360 nan 0.000 0.488 491 R N 1.318 121.715 120.500 -0.171 0.000 2.490 491 R HA 0.176 4.518 4.340 0.005 0.000 0.278 491 R C 1.139 177.409 176.300 -0.049 0.000 1.069 491 R CA -0.109 55.924 56.100 -0.113 0.000 1.080 491 R CB 0.853 31.059 30.300 -0.155 0.000 1.030 491 R HN 0.058 nan 8.270 nan 0.000 0.491 492 E N 1.186 121.410 120.200 0.039 0.000 2.208 492 E HA -0.032 4.320 4.350 0.005 0.000 0.193 492 E C 0.287 176.963 176.600 0.127 0.000 0.988 492 E CA 0.978 57.448 56.400 0.116 0.000 0.828 492 E CB 0.217 29.964 29.700 0.079 0.000 0.763 492 E HN 0.315 nan 8.360 nan 0.000 0.478 493 M N -0.143 119.483 119.600 0.044 0.000 2.167 493 M HA 0.337 4.820 4.480 0.005 0.000 0.333 493 M C 0.970 177.274 176.300 0.006 0.000 1.030 493 M CA -0.680 54.645 55.300 0.043 0.000 0.963 493 M CB 1.139 33.740 32.600 0.002 0.000 1.589 493 M HN -0.136 nan 8.290 nan 0.000 0.431 494 A N 3.549 126.422 122.820 0.088 0.000 1.915 494 A HA -0.181 4.141 4.320 0.005 0.000 0.220 494 A C 1.954 179.515 177.584 -0.039 0.000 1.198 494 A CA 2.730 54.807 52.037 0.066 0.000 0.647 494 A CB -1.346 17.737 19.000 0.138 0.000 0.825 494 A HN 1.001 nan 8.150 nan 0.000 0.456 495 G N -0.743 108.039 108.800 -0.029 0.000 2.485 495 G HA2 -0.229 3.734 3.960 0.005 0.000 0.221 495 G HA3 -0.229 3.734 3.960 0.005 0.000 0.221 495 G C 0.919 175.770 174.900 -0.083 0.000 1.115 495 G CA 1.209 46.281 45.100 -0.047 0.000 0.751 495 G HN 0.559 nan 8.290 nan 0.000 0.567 496 D N 0.261 120.592 120.400 -0.114 0.000 2.349 496 D HA 0.047 4.690 4.640 0.005 0.000 0.224 496 D C 0.544 176.741 176.300 -0.171 0.000 1.029 496 D CA 0.193 54.103 54.000 -0.149 0.000 0.879 496 D CB 0.216 40.913 40.800 -0.173 0.000 0.906 496 D HN 0.166 nan 8.370 nan 0.000 0.528 497 N N 0.635 119.217 118.700 -0.197 0.000 2.483 497 N HA 0.137 4.880 4.740 0.005 0.000 0.285 497 N C -0.044 175.385 175.510 -0.136 0.000 1.210 497 N CA -0.488 52.421 53.050 -0.235 0.000 0.931 497 N CB 1.629 39.837 38.487 -0.466 0.000 1.220 497 N HN -0.162 nan 8.380 nan 0.000 0.542 498 K N 1.226 121.562 120.400 -0.106 0.000 2.339 498 K HA 0.139 4.462 4.320 0.005 0.000 0.286 498 K C -0.613 175.976 176.600 -0.017 0.000 1.050 498 K CA -0.475 55.782 56.287 -0.049 0.000 0.956 498 K CB 0.359 32.840 32.500 -0.032 0.000 0.990 498 K HN 0.321 nan 8.250 nan 0.000 0.475 499 L N 6.412 127.633 121.223 -0.003 0.000 2.315 499 L HA 0.126 4.469 4.340 0.005 0.000 0.283 499 L C 0.387 177.275 176.870 0.029 0.000 1.089 499 L CA 0.426 55.280 54.840 0.023 0.000 0.833 499 L CB 0.577 42.645 42.059 0.014 0.000 1.170 499 L HN 0.795 nan 8.230 nan 0.000 0.442 500 L N 4.640 125.894 121.223 0.052 0.000 2.298 500 L HA 0.439 4.782 4.340 0.005 0.000 0.209 500 L C 1.050 177.939 176.870 0.030 0.000 1.084 500 L CA 0.512 55.378 54.840 0.044 0.000 0.816 500 L CB -0.248 41.850 42.059 0.066 0.000 0.967 500 L HN 0.817 nan 8.230 nan 0.000 0.460 501 G N -0.955 107.870 108.800 0.042 0.000 2.576 501 G HA2 0.473 4.436 3.960 0.005 0.000 0.290 501 G HA3 0.473 4.436 3.960 0.005 0.000 0.290 501 G C -2.021 172.920 174.900 0.067 0.000 1.442 501 G CA -0.285 44.839 45.100 0.039 0.000 0.792 501 G HN -0.131 nan 8.290 nan 0.000 0.491 502 Q N -0.527 119.325 119.800 0.087 0.000 2.295 502 Q HA 0.620 4.963 4.340 0.005 0.000 0.268 502 Q C -1.829 174.283 176.000 0.186 0.000 1.010 502 Q CA -0.861 55.000 55.803 0.097 0.000 0.856 502 Q CB 2.318 31.079 28.738 0.039 0.000 1.349 502 Q HN 0.853 nan 8.270 nan 0.000 0.412 503 F N -0.842 119.082 119.950 -0.043 0.000 2.662 503 F HA 0.793 5.322 4.527 0.003 0.000 0.312 503 F C -1.495 174.283 175.800 -0.037 0.000 1.113 503 F CA -0.692 57.284 58.000 -0.041 0.000 0.951 503 F CB 1.870 40.841 39.000 -0.049 0.000 1.344 503 F HN 0.223 nan 8.300 nan 0.000 0.462 504 T N 3.079 117.602 114.554 -0.052 0.000 2.824 504 T HA 0.529 4.882 4.350 0.005 0.000 0.282 504 T C -1.355 173.317 174.700 -0.046 0.000 0.993 504 T CA -0.431 61.573 62.100 -0.161 0.000 0.967 504 T CB 1.523 70.357 68.868 -0.057 0.000 0.960 504 T HN 0.826 nan 8.240 nan 0.000 0.441 505 L N 5.474 126.613 121.223 -0.140 0.000 2.278 505 L HA 0.495 4.838 4.340 0.005 0.000 0.287 505 L C -0.746 176.127 176.870 0.005 0.000 1.072 505 L CA -0.233 54.607 54.840 0.001 0.000 0.819 505 L CB -0.046 41.998 42.059 -0.026 0.000 1.176 505 L HN 0.476 nan 8.230 nan 0.000 0.435 506 I N 5.100 125.694 120.570 0.039 0.000 2.488 506 I HA 0.421 4.594 4.170 0.005 0.000 0.299 506 I C 1.211 177.342 176.117 0.024 0.000 0.984 506 I CA -0.081 61.235 61.300 0.025 0.000 1.250 506 I CB 0.970 38.991 38.000 0.034 0.000 1.389 506 I HN 0.818 nan 8.210 nan 0.000 0.488 507 G N 5.483 114.292 108.800 0.015 0.000 2.204 507 G HA2 -0.222 3.740 3.960 0.005 0.000 0.244 507 G HA3 -0.222 3.740 3.960 0.005 0.000 0.244 507 G C -0.034 174.874 174.900 0.014 0.000 1.062 507 G CA -0.451 44.658 45.100 0.015 0.000 0.798 507 G HN 0.501 nan 8.290 nan 0.000 0.496 508 I N 1.663 122.239 120.570 0.011 0.000 2.436 508 I HA 0.230 4.403 4.170 0.005 0.000 0.289 508 I C -1.539 174.584 176.117 0.010 0.000 1.083 508 I CA -2.024 59.282 61.300 0.011 0.000 1.372 508 I CB 0.854 38.858 38.000 0.006 0.000 1.408 508 I HN -0.071 nan 8.210 nan 0.000 0.516 509 P HA 0.072 nan 4.420 nan 0.000 0.266 509 P C -2.427 174.880 177.300 0.011 0.000 1.195 509 P CA -0.879 62.228 63.100 0.011 0.000 0.768 509 P CB -0.310 31.397 31.700 0.012 0.000 0.838 510 P HA 0.271 nan 4.420 nan 0.000 0.267 510 P C -0.827 176.482 177.300 0.015 0.000 1.209 510 P CA 0.523 63.631 63.100 0.013 0.000 0.763 510 P CB 0.332 32.040 31.700 0.013 0.000 0.816 511 A N 4.648 127.479 122.820 0.018 0.000 2.609 511 A HA 0.759 5.082 4.320 0.005 0.000 0.291 511 A C -2.937 174.664 177.584 0.028 0.000 1.096 511 A CA -1.731 50.319 52.037 0.021 0.000 0.684 511 A CB 0.658 19.668 19.000 0.016 0.000 1.282 511 A HN 0.250 nan 8.150 nan 0.000 0.412 512 P HA 0.237 nan 4.420 nan 0.000 0.272 512 P C -0.239 177.070 177.300 0.016 0.000 1.230 512 P CA -0.463 62.678 63.100 0.068 0.000 0.788 512 P CB 0.338 32.102 31.700 0.107 0.000 0.949 513 R N 1.463 121.941 120.500 -0.036 0.000 2.478 513 R HA 0.026 4.369 4.340 0.005 0.000 0.281 513 R C 1.152 177.362 176.300 -0.150 0.000 0.939 513 R CA 1.519 57.513 56.100 -0.175 0.000 1.120 513 R CB -1.126 28.868 30.300 -0.511 0.000 0.885 513 R HN 0.851 nan 8.270 nan 0.000 0.415 514 G N 2.184 110.927 108.800 -0.095 0.000 2.189 514 G HA2 -0.318 3.645 3.960 0.005 0.000 0.267 514 G HA3 -0.318 3.645 3.960 0.005 0.000 0.267 514 G C 0.595 175.478 174.900 -0.028 0.000 0.975 514 G CA 0.354 45.418 45.100 -0.060 0.000 0.644 514 G HN 0.484 nan 8.290 nan 0.000 0.537 515 V N 1.295 121.199 119.914 -0.017 0.000 2.302 515 V HA 0.070 4.193 4.120 0.005 0.000 0.243 515 V C -0.542 175.555 176.094 0.004 0.000 1.036 515 V CA 1.802 64.101 62.300 -0.002 0.000 1.020 515 V CB -0.931 30.897 31.823 0.008 0.000 0.657 515 V HN 0.331 nan 8.190 nan 0.000 0.453 516 P HA 0.053 nan 4.420 nan 0.000 0.266 516 P C -0.588 176.726 177.300 0.022 0.000 1.195 516 P CA 0.568 63.677 63.100 0.015 0.000 0.768 516 P CB 0.146 31.855 31.700 0.015 0.000 0.838 517 Q N 2.922 122.737 119.800 0.026 0.000 2.425 517 Q HA 0.332 4.675 4.340 0.005 0.000 0.254 517 Q C -0.536 175.496 176.000 0.053 0.000 1.032 517 Q CA -0.357 55.465 55.803 0.032 0.000 0.798 517 Q CB 0.989 29.737 28.738 0.018 0.000 1.210 517 Q HN 0.368 nan 8.270 nan 0.000 0.491 518 I N 1.852 122.473 120.570 0.086 0.000 2.306 518 I HA 0.220 4.393 4.170 0.005 0.000 0.288 518 I C 0.579 176.800 176.117 0.172 0.000 1.036 518 I CA -0.534 60.835 61.300 0.115 0.000 1.221 518 I CB 0.762 38.826 38.000 0.107 0.000 1.385 518 I HN 0.483 nan 8.210 nan 0.000 0.472 519 E N 5.941 126.221 120.200 0.134 0.000 2.152 519 E HA 0.363 4.716 4.350 0.005 0.000 0.285 519 E C -1.168 175.548 176.600 0.192 0.000 1.043 519 E CA -0.370 56.121 56.400 0.153 0.000 0.839 519 E CB 1.072 30.829 29.700 0.094 0.000 1.069 519 E HN 0.377 nan 8.360 nan 0.000 0.399 520 V N 4.947 125.032 119.914 0.286 0.000 2.370 520 V HA 0.283 4.406 4.120 0.005 0.000 0.279 520 V C -0.177 176.088 176.094 0.285 0.000 1.029 520 V CA -0.470 61.993 62.300 0.272 0.000 0.870 520 V CB 1.681 33.649 31.823 0.242 0.000 0.984 520 V HN 0.737 nan 8.190 nan 0.000 0.451 521 T N 5.665 120.355 114.554 0.226 0.000 2.792 521 T HA 0.549 4.902 4.350 0.005 0.000 0.280 521 T C -0.694 174.144 174.700 0.230 0.000 0.990 521 T CA -0.202 62.028 62.100 0.215 0.000 0.960 521 T CB 0.841 69.786 68.868 0.128 0.000 0.939 521 T HN 0.269 nan 8.240 nan 0.000 0.439 522 F N 2.872 122.872 119.950 0.083 0.000 2.371 522 F HA 0.324 4.855 4.527 0.005 0.000 0.363 522 F C 0.599 176.437 175.800 0.063 0.000 1.122 522 F CA -0.712 57.337 58.000 0.081 0.000 1.129 522 F CB 0.871 39.915 39.000 0.073 0.000 1.173 522 F HN 0.452 nan 8.300 nan 0.000 0.489 523 D N 5.889 126.378 120.400 0.148 0.000 2.308 523 D HA 0.408 5.051 4.640 0.005 0.000 0.242 523 D C -0.362 176.008 176.300 0.118 0.000 1.059 523 D CA -0.110 53.934 54.000 0.073 0.000 0.830 523 D CB 2.250 43.003 40.800 -0.079 0.000 1.161 523 D HN 0.321 nan 8.370 nan 0.000 0.494 524 I N 2.745 123.380 120.570 0.110 0.000 2.382 524 I HA 0.076 4.249 4.170 0.005 0.000 0.285 524 I C 0.322 176.479 176.117 0.066 0.000 1.007 524 I CA -0.968 60.412 61.300 0.133 0.000 1.142 524 I CB 1.467 39.552 38.000 0.142 0.000 1.289 524 I HN 0.282 nan 8.210 nan 0.000 0.453 525 D N 5.451 125.891 120.400 0.066 0.000 2.414 525 D HA 0.177 4.820 4.640 0.005 0.000 0.251 525 D C 1.273 177.596 176.300 0.038 0.000 1.252 525 D CA -0.373 53.638 54.000 0.018 0.000 0.999 525 D CB 0.880 41.692 40.800 0.020 0.000 1.093 525 D HN 0.490 nan 8.370 nan 0.000 0.515 526 A N 0.223 123.057 122.820 0.023 0.000 1.978 526 A HA -0.236 4.086 4.320 0.005 0.000 0.220 526 A C 1.620 179.222 177.584 0.031 0.000 1.170 526 A CA 1.382 53.433 52.037 0.023 0.000 0.636 526 A CB -0.799 18.210 19.000 0.015 0.000 0.810 526 A HN 0.604 nan 8.150 nan 0.000 0.448 527 N N -0.447 118.276 118.700 0.038 0.000 2.521 527 N HA 0.122 4.864 4.740 0.005 0.000 0.188 527 N C 1.082 176.618 175.510 0.044 0.000 1.146 527 N CA 0.982 54.054 53.050 0.037 0.000 0.893 527 N CB -0.030 38.478 38.487 0.036 0.000 0.975 527 N HN 0.687 nan 8.380 nan 0.000 0.451 528 G N 1.027 109.860 108.800 0.055 0.000 2.176 528 G HA2 -0.290 3.672 3.960 0.005 0.000 0.252 528 G HA3 -0.290 3.672 3.960 0.005 0.000 0.252 528 G C -0.090 174.853 174.900 0.072 0.000 1.024 528 G CA -0.198 44.939 45.100 0.063 0.000 0.755 528 G HN 0.347 nan 8.290 nan 0.000 0.507 529 I N 0.669 121.293 120.570 0.091 0.000 2.342 529 I HA 0.323 4.496 4.170 0.005 0.000 0.291 529 I C 0.873 177.072 176.117 0.136 0.000 1.010 529 I CA -0.793 60.551 61.300 0.073 0.000 1.308 529 I CB 1.623 39.654 38.000 0.052 0.000 1.400 529 I HN -0.082 nan 8.210 nan 0.000 0.488 530 V N 6.848 126.788 119.914 0.042 0.000 2.488 530 V HA 0.111 4.233 4.120 0.005 0.000 0.277 530 V C -0.412 175.617 176.094 -0.109 0.000 1.046 530 V CA -0.202 62.125 62.300 0.045 0.000 0.986 530 V CB 0.192 32.030 31.823 0.024 0.000 0.989 530 V HN 0.556 nan 8.190 nan 0.000 0.475 531 H N 2.603 121.596 119.070 -0.129 0.000 2.529 531 H HA 0.689 5.248 4.556 0.005 0.000 0.348 531 H C -0.703 174.455 175.328 -0.284 0.000 1.079 531 H CA -0.611 55.333 56.048 -0.174 0.000 1.198 531 H CB 1.863 31.561 29.762 -0.107 0.000 1.521 531 H HN 0.388 nan 8.280 nan 0.000 0.514 532 V N 2.956 122.734 119.914 -0.227 0.000 2.419 532 V HA 0.337 4.460 4.120 0.005 0.000 0.287 532 V C -0.210 175.835 176.094 -0.082 0.000 1.017 532 V CA -0.849 61.288 62.300 -0.273 0.000 0.844 532 V CB 1.176 32.725 31.823 -0.456 0.000 1.011 532 V HN 0.922 nan 8.190 nan 0.000 0.429 533 S N 3.492 119.202 115.700 0.016 0.000 2.617 533 S HA 0.927 5.400 4.470 0.005 0.000 0.283 533 S C -0.199 174.539 174.600 0.230 0.000 1.189 533 S CA -0.273 57.974 58.200 0.078 0.000 1.036 533 S CB 2.171 65.394 63.200 0.039 0.000 1.014 533 S HN 1.400 nan 8.310 nan 0.000 0.522 534 A N 1.767 124.767 122.820 0.300 0.000 2.353 534 A HA 0.719 5.041 4.320 0.005 0.000 0.299 534 A C -0.579 177.100 177.584 0.159 0.000 1.089 534 A CA -0.789 51.384 52.037 0.226 0.000 0.736 534 A CB 1.100 20.210 19.000 0.183 0.000 1.195 534 A HN 0.865 nan 8.150 nan 0.000 0.447 535 K N 2.555 123.023 120.400 0.114 0.000 2.426 535 K HA 0.255 4.578 4.320 0.005 0.000 0.254 535 K C -1.472 175.170 176.600 0.069 0.000 0.936 535 K CA -0.544 55.793 56.287 0.083 0.000 0.801 535 K CB 1.475 34.017 32.500 0.070 0.000 1.139 535 K HN 0.716 nan 8.250 nan 0.000 0.424 536 D N 4.706 125.139 120.400 0.055 0.000 2.359 536 D HA 0.047 4.690 4.640 0.005 0.000 0.250 536 D C 0.539 176.861 176.300 0.037 0.000 1.264 536 D CA 0.300 54.326 54.000 0.043 0.000 0.911 536 D CB 0.894 41.714 40.800 0.034 0.000 1.056 536 D HN 0.558 nan 8.370 nan 0.000 0.499 537 K N 2.161 122.583 120.400 0.037 0.000 2.089 537 K HA -0.198 4.125 4.320 0.005 0.000 0.210 537 K C 1.817 178.430 176.600 0.022 0.000 1.048 537 K CA 1.474 57.779 56.287 0.029 0.000 0.926 537 K CB -0.046 32.469 32.500 0.025 0.000 0.714 537 K HN 0.517 nan 8.250 nan 0.000 0.448 538 G N 0.856 109.669 108.800 0.020 0.000 2.524 538 G HA2 -0.315 3.648 3.960 0.005 0.000 0.215 538 G HA3 -0.315 3.648 3.960 0.005 0.000 0.215 538 G C 1.629 176.539 174.900 0.016 0.000 1.239 538 G CA 1.840 46.950 45.100 0.017 0.000 0.798 538 G HN 0.457 nan 8.290 nan 0.000 0.557 539 T N -2.001 112.564 114.554 0.018 0.000 2.821 539 T HA 0.277 4.630 4.350 0.005 0.000 0.267 539 T C 2.113 176.824 174.700 0.018 0.000 1.046 539 T CA 1.446 63.557 62.100 0.017 0.000 1.139 539 T CB -0.311 68.568 68.868 0.018 0.000 0.871 539 T HN 1.650 nan 8.240 nan 0.000 0.454 540 G N 1.376 110.189 108.800 0.022 0.000 2.195 540 G HA2 -0.257 3.705 3.960 0.005 0.000 0.246 540 G HA3 -0.257 3.705 3.960 0.005 0.000 0.246 540 G C 0.231 175.147 174.900 0.027 0.000 0.984 540 G CA -0.097 45.017 45.100 0.023 0.000 0.633 540 G HN 0.700 nan 8.290 nan 0.000 0.525 541 R N 1.177 121.694 120.500 0.029 0.000 2.502 541 R HA 0.427 4.769 4.340 0.005 0.000 0.292 541 R C 0.253 176.581 176.300 0.046 0.000 0.998 541 R CA 0.896 57.016 56.100 0.033 0.000 1.056 541 R CB 0.389 30.708 30.300 0.032 0.000 0.939 541 R HN 0.535 nan 8.270 nan 0.000 0.411 542 E N 2.689 122.918 120.200 0.048 0.000 2.321 542 E HA 0.192 4.544 4.350 0.005 0.000 0.278 542 E C -1.539 175.096 176.600 0.059 0.000 0.902 542 E CA -0.694 55.744 56.400 0.064 0.000 0.758 542 E CB 1.553 31.282 29.700 0.049 0.000 1.213 542 E HN 0.390 nan 8.360 nan 0.000 0.426 543 Q N 1.623 121.484 119.800 0.101 0.000 2.397 543 Q HA 0.403 4.746 4.340 0.005 0.000 0.275 543 Q C -1.528 174.404 176.000 -0.114 0.000 1.090 543 Q CA -0.635 55.192 55.803 0.040 0.000 0.809 543 Q CB 2.683 31.508 28.738 0.145 0.000 1.362 543 Q HN 0.453 nan 8.270 nan 0.000 0.431 544 Q N 1.740 121.304 119.800 -0.393 0.000 2.389 544 Q HA 0.614 4.957 4.340 0.005 0.000 0.277 544 Q C -1.624 173.892 176.000 -0.807 0.000 1.082 544 Q CA -0.819 54.626 55.803 -0.597 0.000 0.810 544 Q CB 2.045 30.640 28.738 -0.238 0.000 1.374 544 Q HN 0.785 nan 8.270 nan 0.000 0.422 545 I N 3.175 123.174 120.570 -0.951 0.000 2.359 545 I HA 0.394 4.567 4.170 0.005 0.000 0.294 545 I C -1.266 174.619 176.117 -0.387 0.000 0.987 545 I CA -0.709 60.224 61.300 -0.612 0.000 1.225 545 I CB 1.443 39.158 38.000 -0.476 0.000 1.366 545 I HN 0.419 nan 8.210 nan 0.000 0.466 546 V N 8.480 128.190 119.914 -0.339 0.000 2.370 546 V HA 0.363 4.486 4.120 0.005 0.000 0.283 546 V C 0.189 176.107 176.094 -0.294 0.000 1.023 546 V CA -0.465 61.577 62.300 -0.430 0.000 0.857 546 V CB 1.342 32.896 31.823 -0.449 0.000 0.985 546 V HN 0.514 nan 8.190 nan 0.000 0.443 547 I N 4.598 125.005 120.570 -0.271 0.000 2.317 547 I HA 0.191 4.364 4.170 0.005 0.000 0.286 547 I C 1.122 177.163 176.117 -0.126 0.000 1.119 547 I CA -0.178 61.032 61.300 -0.150 0.000 1.228 547 I CB 0.910 38.852 38.000 -0.096 0.000 1.476 547 I HN 0.670 nan 8.210 nan 0.000 0.514 548 Q N 1.711 121.440 119.800 -0.117 0.000 2.084 548 Q HA -0.068 4.275 4.340 0.005 0.000 0.202 548 Q C 0.766 176.738 176.000 -0.046 0.000 0.978 548 Q CA 1.037 56.792 55.803 -0.080 0.000 0.844 548 Q CB 0.098 28.796 28.738 -0.067 0.000 0.898 548 Q HN 0.550 nan 8.270 nan 0.000 0.426 549 S N -0.497 115.179 115.700 -0.041 0.000 2.689 549 S HA 0.462 4.934 4.470 0.005 0.000 0.274 549 S C -0.562 174.026 174.600 -0.020 0.000 1.176 549 S CA -0.461 57.725 58.200 -0.024 0.000 1.014 549 S CB 0.682 63.871 63.200 -0.018 0.000 1.071 549 S HN 0.289 nan 8.310 nan 0.000 0.478 550 S N 4.127 119.821 115.700 -0.011 0.000 2.448 550 S HA 0.869 5.342 4.470 0.005 0.000 0.271 550 S C 1.083 175.682 174.600 -0.001 0.000 1.145 550 S CA -0.282 57.916 58.200 -0.004 0.000 1.022 550 S CB -0.418 62.786 63.200 0.006 0.000 1.202 550 S HN 0.982 nan 8.310 nan 0.000 0.479 551 G N -0.442 108.359 108.800 0.002 0.000 2.485 551 G HA2 0.506 4.468 3.960 0.005 0.000 0.260 551 G HA3 0.506 4.468 3.960 0.005 0.000 0.260 551 G C 0.142 175.044 174.900 0.003 0.000 1.459 551 G CA -0.444 44.656 45.100 0.001 0.000 1.060 551 G HN 0.973 nan 8.290 nan 0.000 0.546 552 G N -1.296 107.506 108.800 0.003 0.000 2.379 552 G HA2 0.495 4.458 3.960 0.005 0.000 0.327 552 G HA3 0.495 4.458 3.960 0.005 0.000 0.327 552 G C -1.368 173.535 174.900 0.005 0.000 1.145 552 G CA -0.403 44.700 45.100 0.005 0.000 0.905 552 G HN 0.507 nan 8.290 nan 0.000 0.466 553 L N 3.249 124.477 121.223 0.008 0.000 2.295 553 L HA 0.524 4.867 4.340 0.005 0.000 0.281 553 L C 0.719 177.594 176.870 0.008 0.000 1.018 553 L CA -0.652 54.194 54.840 0.008 0.000 0.841 553 L CB 1.059 43.125 42.059 0.013 0.000 1.218 553 L HN 0.551 nan 8.230 nan 0.000 0.424 554 S N 3.096 118.799 115.700 0.006 0.000 2.617 554 S HA 0.321 4.793 4.470 0.005 0.000 0.269 554 S C 1.014 175.618 174.600 0.006 0.000 1.292 554 S CA -0.483 57.720 58.200 0.006 0.000 1.010 554 S CB 1.072 64.274 63.200 0.004 0.000 0.944 554 S HN 0.696 nan 8.310 nan 0.000 0.536 555 K N 0.805 121.209 120.400 0.007 0.000 2.211 555 K HA -0.124 4.199 4.320 0.005 0.000 0.204 555 K C 1.296 177.900 176.600 0.006 0.000 1.047 555 K CA 1.743 58.035 56.287 0.007 0.000 0.935 555 K CB -0.201 32.303 32.500 0.007 0.000 0.728 555 K HN 0.644 nan 8.250 nan 0.000 0.452 556 D N 1.023 121.426 120.400 0.005 0.000 2.123 556 D HA -0.126 4.517 4.640 0.005 0.000 0.200 556 D C 1.382 177.684 176.300 0.004 0.000 0.976 556 D CA 1.043 55.046 54.000 0.005 0.000 0.831 556 D CB -0.017 40.785 40.800 0.004 0.000 0.974 556 D HN 0.191 nan 8.370 nan 0.000 0.469 557 D N 1.101 121.502 120.400 0.003 0.000 2.104 557 D HA -0.119 4.524 4.640 0.005 0.000 0.194 557 D C 2.348 178.648 176.300 0.000 0.000 0.994 557 D CA 0.520 54.520 54.000 0.000 0.000 0.830 557 D CB -0.314 40.486 40.800 -0.001 0.000 0.959 557 D HN 0.287 nan 8.370 nan 0.000 0.452 558 I N 1.088 121.660 120.570 0.003 0.000 2.127 558 I HA -0.253 3.919 4.170 0.005 0.000 0.241 558 I C 2.540 178.660 176.117 0.005 0.000 1.075 558 I CA 1.223 62.526 61.300 0.004 0.000 1.334 558 I CB -0.241 37.764 38.000 0.008 0.000 1.040 558 I HN -0.027 nan 8.210 nan 0.000 0.405 559 E N 0.781 120.985 120.200 0.007 0.000 2.085 559 E HA -0.241 4.111 4.350 0.005 0.000 0.194 559 E C 1.919 178.525 176.600 0.010 0.000 0.994 559 E CA 1.353 57.758 56.400 0.008 0.000 0.801 559 E CB 0.055 29.760 29.700 0.008 0.000 0.743 559 E HN 0.445 nan 8.360 nan 0.000 0.453 560 N N 0.298 119.004 118.700 0.009 0.000 2.142 560 N HA -0.170 4.573 4.740 0.005 0.000 0.186 560 N C 1.698 177.217 175.510 0.015 0.000 1.023 560 N CA 1.083 54.141 53.050 0.013 0.000 0.852 560 N CB -0.361 38.133 38.487 0.011 0.000 0.998 560 N HN 0.173 nan 8.380 nan 0.000 0.424 561 M N 0.830 120.432 119.600 0.003 0.000 2.117 561 M HA -0.021 4.461 4.480 0.005 0.000 0.262 561 M C 1.649 177.951 176.300 0.003 0.000 1.065 561 M CA 1.197 56.492 55.300 -0.008 0.000 1.114 561 M CB -0.517 32.068 32.600 -0.025 0.000 1.361 561 M HN -0.097 nan 8.290 nan 0.000 0.408 562 V N -0.101 119.818 119.914 0.008 0.000 2.490 562 V HA -0.258 3.864 4.120 0.005 0.000 0.250 562 V C 2.356 178.464 176.094 0.023 0.000 1.061 562 V CA 1.834 64.143 62.300 0.014 0.000 1.064 562 V CB -0.847 30.984 31.823 0.013 0.000 0.670 562 V HN 0.425 nan 8.190 nan 0.000 0.461 563 K N 0.565 120.980 120.400 0.025 0.000 1.984 563 K HA -0.097 4.226 4.320 0.005 0.000 0.209 563 K C 2.100 178.734 176.600 0.056 0.000 1.046 563 K CA 1.578 57.883 56.287 0.030 0.000 0.934 563 K CB -0.392 32.123 32.500 0.025 0.000 0.717 563 K HN 0.416 nan 8.250 nan 0.000 0.438 564 N N 0.288 119.043 118.700 0.091 0.000 2.104 564 N HA -0.204 4.538 4.740 0.005 0.000 0.190 564 N C 1.727 177.365 175.510 0.213 0.000 1.024 564 N CA 1.373 54.547 53.050 0.206 0.000 0.853 564 N CB -0.202 38.391 38.487 0.176 0.000 1.008 564 N HN 0.238 nan 8.380 nan 0.000 0.424 565 A N 1.457 124.336 122.820 0.099 0.000 1.940 565 A HA -0.185 4.138 4.320 0.005 0.000 0.219 565 A C 2.051 179.682 177.584 0.078 0.000 1.176 565 A CA 1.495 53.575 52.037 0.072 0.000 0.631 565 A CB -0.385 18.634 19.000 0.031 0.000 0.814 565 A HN 0.375 nan 8.150 nan 0.000 0.446 566 E N -1.017 119.218 120.200 0.058 0.000 2.122 566 E HA -0.109 4.244 4.350 0.005 0.000 0.190 566 E C 2.037 178.647 176.600 0.017 0.000 0.977 566 E CA 0.996 57.416 56.400 0.033 0.000 0.820 566 E CB -0.045 29.666 29.700 0.018 0.000 0.770 566 E HN 0.506 nan 8.360 nan 0.000 0.462 567 K N 0.794 121.198 120.400 0.007 0.000 1.985 567 K HA -0.153 4.170 4.320 0.005 0.000 0.210 567 K C 1.230 177.745 176.600 -0.143 0.000 1.047 567 K CA 1.510 57.734 56.287 -0.104 0.000 0.932 567 K CB -0.369 32.025 32.500 -0.176 0.000 0.716 567 K HN 0.115 nan 8.250 nan 0.000 0.439 568 Y N 0.461 120.758 120.300 -0.005 0.000 2.471 568 Y HA 0.265 4.817 4.550 0.004 0.000 0.286 568 Y C 1.698 177.597 175.900 -0.001 0.000 1.188 568 Y CA 0.132 58.230 58.100 -0.004 0.000 1.286 568 Y CB -0.338 38.117 38.460 -0.008 0.000 1.072 568 Y HN 0.182 nan 8.280 nan 0.000 0.517 569 A N 1.221 124.109 122.820 0.114 0.000 1.884 569 A HA -0.336 3.987 4.320 0.005 0.000 0.219 569 A C 2.163 179.784 177.584 0.062 0.000 1.197 569 A CA 2.452 54.534 52.037 0.074 0.000 0.637 569 A CB -0.632 18.395 19.000 0.045 0.000 0.827 569 A HN 0.664 nan 8.150 nan 0.000 0.450 570 E N -0.749 119.478 120.200 0.045 0.000 2.285 570 E HA -0.121 4.231 4.350 0.005 0.000 0.194 570 E C 1.864 178.493 176.600 0.048 0.000 0.997 570 E CA 0.914 57.336 56.400 0.037 0.000 0.845 570 E CB -0.308 29.404 29.700 0.020 0.000 0.782 570 E HN 0.804 nan 8.360 nan 0.000 0.491 571 E N 1.092 121.335 120.200 0.071 0.000 2.072 571 E HA -0.208 4.144 4.350 0.005 0.000 0.190 571 E C 1.288 177.934 176.600 0.078 0.000 0.982 571 E CA 1.295 57.748 56.400 0.087 0.000 0.803 571 E CB 0.067 29.857 29.700 0.151 0.000 0.755 571 E HN 0.168 nan 8.360 nan 0.000 0.453 572 D N 0.335 120.787 120.400 0.086 0.000 2.097 572 D HA -0.155 4.488 4.640 0.005 0.000 0.195 572 D C 1.999 178.328 176.300 0.049 0.000 0.989 572 D CA 0.792 54.829 54.000 0.061 0.000 0.827 572 D CB -0.225 40.615 40.800 0.067 0.000 0.966 572 D HN 0.103 nan 8.370 nan 0.000 0.456 573 R N 0.569 121.098 120.500 0.048 0.000 2.091 573 R HA -0.095 4.247 4.340 0.005 0.000 0.238 573 R C 2.196 178.515 176.300 0.033 0.000 1.136 573 R CA 1.194 57.317 56.100 0.039 0.000 0.959 573 R CB 0.073 30.393 30.300 0.034 0.000 0.856 573 R HN 0.125 nan 8.270 nan 0.000 0.437 574 R N -0.094 120.426 120.500 0.033 0.000 2.090 574 R HA -0.098 4.245 4.340 0.005 0.000 0.228 574 R C 2.292 178.609 176.300 0.027 0.000 1.110 574 R CA 1.276 57.392 56.100 0.027 0.000 0.973 574 R CB -0.163 30.154 30.300 0.027 0.000 0.869 574 R HN -0.002 nan 8.270 nan 0.000 0.440 575 K N 1.601 122.019 120.400 0.030 0.000 2.057 575 K HA -0.109 4.214 4.320 0.005 0.000 0.206 575 K C 1.871 178.486 176.600 0.026 0.000 1.050 575 K CA 1.539 57.841 56.287 0.026 0.000 0.935 575 K CB -0.078 32.437 32.500 0.024 0.000 0.715 575 K HN -0.103 nan 8.250 nan 0.000 0.439 576 K N 0.652 121.070 120.400 0.031 0.000 2.026 576 K HA -0.166 4.157 4.320 0.005 0.000 0.208 576 K C 1.978 178.594 176.600 0.027 0.000 1.048 576 K CA 1.812 58.120 56.287 0.034 0.000 0.929 576 K CB -0.117 32.407 32.500 0.041 0.000 0.713 576 K HN 0.270 nan 8.250 nan 0.000 0.439 577 E N -0.023 120.192 120.200 0.024 0.000 2.097 577 E HA -0.262 4.090 4.350 0.005 0.000 0.196 577 E C 2.115 178.725 176.600 0.017 0.000 1.000 577 E CA 1.422 57.834 56.400 0.019 0.000 0.804 577 E CB -0.030 29.681 29.700 0.018 0.000 0.740 577 E HN 0.139 nan 8.360 nan 0.000 0.454 578 R N 0.558 121.069 120.500 0.018 0.000 2.066 578 R HA -0.114 4.229 4.340 0.005 0.000 0.232 578 R C 2.112 178.421 176.300 0.016 0.000 1.131 578 R CA 1.349 57.458 56.100 0.016 0.000 0.955 578 R CB -0.726 29.583 30.300 0.016 0.000 0.851 578 R HN 0.003 nan 8.270 nan 0.000 0.432 579 V N 1.411 121.336 119.914 0.018 0.000 2.287 579 V HA -0.250 3.873 4.120 0.005 0.000 0.248 579 V C 2.163 178.267 176.094 0.017 0.000 1.053 579 V CA 2.341 64.651 62.300 0.017 0.000 1.027 579 V CB -0.573 31.262 31.823 0.021 0.000 0.646 579 V HN 0.456 nan 8.190 nan 0.000 0.447 580 E N -0.007 120.203 120.200 0.017 0.000 2.118 580 E HA -0.243 4.110 4.350 0.005 0.000 0.195 580 E C 2.297 178.905 176.600 0.012 0.000 0.992 580 E CA 1.406 57.815 56.400 0.015 0.000 0.804 580 E CB -0.292 29.416 29.700 0.014 0.000 0.741 580 E HN 0.633 nan 8.360 nan 0.000 0.458 581 A N 0.673 123.501 122.820 0.012 0.000 1.897 581 A HA -0.104 4.218 4.320 0.005 0.000 0.215 581 A C 2.473 180.065 177.584 0.012 0.000 1.181 581 A CA 0.890 52.933 52.037 0.011 0.000 0.620 581 A CB -0.530 18.477 19.000 0.011 0.000 0.821 581 A HN 0.106 nan 8.150 nan 0.000 0.443 582 V N 1.194 121.115 119.914 0.013 0.000 2.287 582 V HA -0.286 3.836 4.120 0.005 0.000 0.248 582 V C 2.345 178.447 176.094 0.014 0.000 1.053 582 V CA 2.259 64.567 62.300 0.013 0.000 1.027 582 V CB -0.971 30.860 31.823 0.013 0.000 0.646 582 V HN 0.557 nan 8.190 nan 0.000 0.447 583 N N -0.331 118.377 118.700 0.012 0.000 2.084 583 N HA -0.180 4.563 4.740 0.005 0.000 0.190 583 N C 1.780 177.295 175.510 0.008 0.000 1.030 583 N CA 1.878 54.934 53.050 0.010 0.000 0.849 583 N CB -0.463 38.030 38.487 0.010 0.000 1.012 583 N HN 0.481 nan 8.380 nan 0.000 0.423 584 M N 0.677 120.282 119.600 0.009 0.000 2.108 584 M HA -0.121 4.362 4.480 0.005 0.000 0.261 584 M C 1.882 178.190 176.300 0.014 0.000 1.066 584 M CA 1.613 56.918 55.300 0.008 0.000 1.107 584 M CB -0.046 32.558 32.600 0.007 0.000 1.356 584 M HN 0.160 nan 8.290 nan 0.000 0.406 585 A N -0.078 122.752 122.820 0.016 0.000 1.933 585 A HA -0.219 4.104 4.320 0.005 0.000 0.218 585 A C 1.904 179.506 177.584 0.030 0.000 1.175 585 A CA 1.977 54.026 52.037 0.020 0.000 0.628 585 A CB -0.871 18.140 19.000 0.018 0.000 0.814 585 A HN 0.690 nan 8.150 nan 0.000 0.444 586 E N -0.880 119.337 120.200 0.030 0.000 2.085 586 E HA -0.154 4.199 4.350 0.005 0.000 0.194 586 E C 2.111 178.749 176.600 0.063 0.000 0.994 586 E CA 0.921 57.347 56.400 0.042 0.000 0.801 586 E CB -0.305 29.410 29.700 0.026 0.000 0.743 586 E HN 0.610 nan 8.360 nan 0.000 0.453 587 G N 0.849 109.670 108.800 0.036 0.000 2.402 587 G HA2 -0.212 3.751 3.960 0.005 0.000 0.216 587 G HA3 -0.212 3.751 3.960 0.005 0.000 0.216 587 G C 1.561 176.503 174.900 0.070 0.000 1.162 587 G CA 0.434 45.557 45.100 0.039 0.000 0.777 587 G HN 0.151 nan 8.290 nan 0.000 0.539 588 I N 0.555 121.154 120.570 0.048 0.000 2.163 588 I HA -0.166 4.006 4.170 0.005 0.000 0.243 588 I C 2.590 178.738 176.117 0.050 0.000 1.085 588 I CA 1.022 62.346 61.300 0.041 0.000 1.347 588 I CB -0.182 37.834 38.000 0.026 0.000 1.044 588 I HN 0.132 nan 8.210 nan 0.000 0.408 589 I N -0.454 120.150 120.570 0.057 0.000 2.493 589 I HA -0.292 3.881 4.170 0.005 0.000 0.254 589 I C 2.521 178.673 176.117 0.059 0.000 1.160 589 I CA 1.091 62.420 61.300 0.047 0.000 1.445 589 I CB -0.530 37.495 38.000 0.042 0.000 1.086 589 I HN 0.326 nan 8.210 nan 0.000 0.433 590 H N 0.095 119.167 119.070 0.003 0.000 2.512 590 H HA -0.036 4.523 4.556 0.005 0.000 0.279 590 H C 0.401 175.730 175.328 0.002 0.000 0.999 590 H CA 0.902 56.951 56.048 0.003 0.000 1.283 590 H CB 0.199 29.963 29.762 0.004 0.000 1.421 590 H HN 0.225 nan 8.280 nan 0.000 0.554 591 D N 0.342 120.807 120.400 0.108 0.000 3.168 591 D HA 0.018 4.661 4.640 0.005 0.000 0.255 591 D C 0.953 177.265 176.300 0.020 0.000 1.314 591 D CA -0.074 53.965 54.000 0.065 0.000 0.900 591 D CB 0.129 40.966 40.800 0.062 0.000 1.072 591 D HN 0.304 nan 8.370 nan 0.000 0.487 592 T N -2.792 111.756 114.554 -0.011 0.000 3.081 592 T HA 0.075 4.428 4.350 0.005 0.000 0.255 592 T C 0.926 175.616 174.700 -0.017 0.000 1.113 592 T CA -0.219 61.870 62.100 -0.018 0.000 1.082 592 T CB 0.149 68.995 68.868 -0.036 0.000 0.939 592 T HN 0.154 nan 8.240 nan 0.000 0.506 593 E N 1.907 122.098 120.200 -0.016 0.000 2.313 593 E HA 0.246 4.599 4.350 0.005 0.000 0.276 593 E C -0.578 176.021 176.600 -0.002 0.000 1.031 593 E CA -0.301 56.092 56.400 -0.011 0.000 0.857 593 E CB 0.693 30.387 29.700 -0.010 0.000 1.040 593 E HN 0.188 nan 8.360 nan 0.000 0.408 594 T N 4.737 119.289 114.554 -0.003 0.000 2.907 594 T HA 0.186 4.539 4.350 0.005 0.000 0.298 594 T C -0.105 174.596 174.700 0.002 0.000 1.017 594 T CA -0.594 61.506 62.100 0.000 0.000 1.118 594 T CB 0.674 69.541 68.868 -0.001 0.000 0.948 594 T HN 0.227 nan 8.240 nan 0.000 0.531 595 K N 2.620 123.022 120.400 0.003 0.000 2.139 595 K HA 0.723 5.046 4.320 0.005 0.000 0.243 595 K C -0.344 176.258 176.600 0.003 0.000 0.983 595 K CA -0.725 55.564 56.287 0.004 0.000 0.890 595 K CB 1.636 34.139 32.500 0.006 0.000 1.090 595 K HN 0.584 nan 8.250 nan 0.000 0.445 596 M N 0.669 120.271 119.600 0.003 0.000 2.531 596 M HA 0.342 4.824 4.480 0.005 0.000 0.286 596 M C -0.446 175.855 176.300 0.002 0.000 1.232 596 M CA -0.764 54.537 55.300 0.002 0.000 0.877 596 M CB 2.587 35.188 32.600 0.002 0.000 1.726 596 M HN 0.398 nan 8.290 nan 0.000 0.463 597 E N 0.000 120.201 120.200 0.002 0.000 2.725 597 E HA 0.000 4.353 4.350 0.005 0.000 0.291 597 E CA 0.000 56.401 56.400 0.001 0.000 0.976 597 E CB 0.000 29.701 29.700 0.001 0.000 0.812 597 E HN 0.000 nan 8.360 nan 0.000 0.440