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 3lp3_1_A DATA FIRST_RESID 426 DATA SEQUENCE SYQLEKEPIV GAETFYVDGA ANRETKLGKA GYVTNKGRQK VVPLTNTTNQ DATA SEQUENCE KTELQAIYLA LQDSGLEVNI VTDSQYALGI IQAQPDKSES ELVNQIIEQL DATA SEQUENCE IKKEKVYLAW VPAHKGIGGN EQVDKLVSAG I 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 426 S HA 0.000 nan 4.470 nan 0.000 0.327 426 S C 0.000 174.677 174.600 0.128 0.000 1.055 426 S CA 0.000 58.230 58.200 0.049 0.000 1.107 426 S CB 0.000 63.247 63.200 0.079 0.000 0.593 427 Y N 1.405 121.704 120.300 -0.003 0.000 2.625 427 Y HA 0.805 5.355 4.550 0.000 0.000 0.338 427 Y C -1.362 174.538 175.900 -0.001 0.000 1.123 427 Y CA -1.012 57.086 58.100 -0.003 0.000 1.046 427 Y CB 0.774 39.231 38.460 -0.004 0.000 1.299 427 Y HN 0.112 nan 8.280 nan 0.000 0.464 428 Q N 2.528 122.402 119.800 0.124 0.000 2.416 428 Q HA 0.584 4.924 4.340 0.000 0.000 0.281 428 Q C -2.044 174.059 176.000 0.172 0.000 1.067 428 Q CA -1.262 54.561 55.803 0.033 0.000 0.809 428 Q CB 2.685 31.418 28.738 -0.008 0.000 1.418 428 Q HN 0.629 nan 8.270 nan 0.000 0.411 429 L N 1.943 123.246 121.223 0.132 0.000 2.289 429 L HA 0.381 4.721 4.340 0.000 0.000 0.285 429 L C 0.439 177.384 176.870 0.124 0.000 1.049 429 L CA -0.296 54.628 54.840 0.140 0.000 0.804 429 L CB 0.951 43.080 42.059 0.118 0.000 1.195 429 L HN 0.735 nan 8.230 nan 0.000 0.428 430 E N 2.976 123.272 120.200 0.160 0.000 2.392 430 E HA -0.006 4.344 4.350 0.000 0.000 0.264 430 E C 0.826 177.572 176.600 0.243 0.000 1.024 430 E CA -0.074 56.425 56.400 0.166 0.000 0.903 430 E CB 1.013 30.803 29.700 0.151 0.000 0.963 430 E HN 0.422 nan 8.360 nan 0.000 0.432 431 K N 1.239 121.732 120.400 0.154 0.000 2.366 431 K HA 0.063 4.384 4.320 0.000 0.000 0.198 431 K C 0.360 177.061 176.600 0.170 0.000 1.044 431 K CA 0.634 57.018 56.287 0.162 0.000 0.973 431 K CB 0.591 33.142 32.500 0.086 0.000 0.767 431 K HN 0.233 nan 8.250 nan 0.000 0.475 432 E N 1.143 121.358 120.200 0.025 0.000 2.343 432 E HA 0.373 4.723 4.350 0.000 0.000 0.270 432 E C -2.786 173.365 176.600 -0.748 0.000 0.895 432 E CA -2.768 53.488 56.400 -0.241 0.000 0.767 432 E CB 1.932 31.549 29.700 -0.138 0.000 1.248 432 E HN -0.186 nan 8.360 nan 0.000 0.440 433 P HA 0.056 nan 4.420 nan 0.000 0.264 433 P C -0.316 176.745 177.300 -0.397 0.000 1.183 433 P CA 0.417 62.935 63.100 -0.970 0.000 0.763 433 P CB 0.264 31.639 31.700 -0.543 0.000 0.807 434 I N 3.115 123.544 120.570 -0.235 0.000 2.322 434 I HA 0.051 4.221 4.170 0.000 0.000 0.292 434 I C 0.138 176.213 176.117 -0.070 0.000 1.060 434 I CA -0.656 60.583 61.300 -0.102 0.000 1.309 434 I CB 0.577 38.557 38.000 -0.033 0.000 1.415 434 I HN 0.038 nan 8.210 nan 0.000 0.492 435 V N 7.148 127.024 119.914 -0.063 0.000 2.493 435 V HA 0.182 4.302 4.120 0.000 0.000 0.292 435 V C 1.311 177.391 176.094 -0.023 0.000 1.016 435 V CA 1.274 63.549 62.300 -0.041 0.000 1.097 435 V CB -0.102 31.699 31.823 -0.036 0.000 0.947 435 V HN 1.179 nan 8.190 nan 0.000 0.479 436 G N 3.659 112.451 108.800 -0.014 0.000 2.284 436 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 436 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 436 G C 0.440 175.345 174.900 0.007 0.000 1.009 436 G CA 0.128 45.226 45.100 -0.003 0.000 0.625 436 G HN 1.434 nan 8.290 nan 0.000 0.501 437 A N 0.381 123.205 122.820 0.008 0.000 2.322 437 A HA 0.663 4.983 4.320 0.000 0.000 0.269 437 A C 0.326 177.941 177.584 0.051 0.000 1.094 437 A CA 0.478 52.531 52.037 0.028 0.000 0.807 437 A CB 0.512 19.526 19.000 0.023 0.000 1.047 437 A HN 0.525 nan 8.150 nan 0.000 0.487 438 E N 0.320 120.580 120.200 0.100 0.000 2.313 438 E HA 0.298 4.648 4.350 0.000 0.000 0.276 438 E C -0.688 176.021 176.600 0.182 0.000 1.031 438 E CA -0.160 56.318 56.400 0.129 0.000 0.857 438 E CB 0.588 30.413 29.700 0.208 0.000 1.040 438 E HN 0.584 nan 8.360 nan 0.000 0.408 439 T N 4.746 119.329 114.554 0.048 0.000 2.728 439 T HA 0.260 4.610 4.350 0.000 0.000 0.296 439 T C -0.706 173.905 174.700 -0.149 0.000 0.940 439 T CA -0.294 61.780 62.100 -0.045 0.000 1.013 439 T CB -0.095 68.677 68.868 -0.160 0.000 0.912 439 T HN 0.220 nan 8.240 nan 0.000 0.484 440 F N 3.172 122.954 119.950 -0.280 0.000 2.334 440 F HA 0.359 4.886 4.527 0.000 0.000 0.367 440 F C -0.064 175.595 175.800 -0.235 0.000 1.115 440 F CA -1.477 56.395 58.000 -0.213 0.000 1.116 440 F CB 0.373 39.216 39.000 -0.262 0.000 1.230 440 F HN 0.537 nan 8.300 nan 0.000 0.484 441 Y N 3.387 123.756 120.300 0.115 0.000 2.486 441 Y HA 0.421 4.971 4.550 0.000 0.000 0.348 441 Y C 0.418 176.397 175.900 0.133 0.000 1.000 441 Y CA -0.876 57.274 58.100 0.084 0.000 1.253 441 Y CB 0.390 38.863 38.460 0.022 0.000 1.140 441 Y HN 0.366 nan 8.280 nan 0.000 0.526 442 V N -0.049 120.000 119.914 0.224 0.000 2.966 442 V HA 0.802 4.922 4.120 0.000 0.000 0.317 442 V C -0.586 175.586 176.094 0.130 0.000 1.070 442 V CA -0.550 61.870 62.300 0.202 0.000 1.008 442 V CB 2.137 34.062 31.823 0.170 0.000 1.070 442 V HN 0.636 nan 8.190 nan 0.000 0.457 443 D N -0.313 120.152 120.400 0.109 0.000 2.683 443 D HA 0.670 5.310 4.640 0.000 0.000 0.246 443 D C -0.529 175.808 176.300 0.060 0.000 1.238 443 D CA 0.470 54.509 54.000 0.065 0.000 0.759 443 D CB 2.077 42.894 40.800 0.028 0.000 1.349 443 D HN 1.145 nan 8.370 nan 0.000 0.426 444 G N -0.629 108.200 108.800 0.047 0.000 2.680 444 G HA2 0.883 4.843 3.960 0.000 0.000 0.290 444 G HA3 0.883 4.843 3.960 0.000 0.000 0.290 444 G C -1.619 173.299 174.900 0.030 0.000 1.355 444 G CA -0.305 44.818 45.100 0.038 0.000 0.903 444 G HN 0.631 nan 8.290 nan 0.000 0.474 445 A N -0.975 121.859 122.820 0.023 0.000 2.517 445 A HA 0.919 5.239 4.320 0.000 0.000 0.297 445 A C -0.594 176.997 177.584 0.011 0.000 1.050 445 A CA 0.080 52.130 52.037 0.022 0.000 0.694 445 A CB 1.455 20.470 19.000 0.025 0.000 1.277 445 A HN 2.251 nan 8.150 nan 0.000 0.400 446 A N 2.077 124.901 122.820 0.006 0.000 2.393 446 A HA 0.721 5.041 4.320 0.000 0.000 0.306 446 A C -0.587 176.996 177.584 -0.001 0.000 1.050 446 A CA -0.661 51.375 52.037 -0.001 0.000 0.724 446 A CB 1.053 20.046 19.000 -0.012 0.000 1.248 446 A HN 0.820 nan 8.150 nan 0.000 0.424 447 N N 1.894 120.593 118.700 -0.001 0.000 2.422 447 N HA 0.121 4.862 4.740 0.000 0.000 0.264 447 N C 0.758 176.266 175.510 -0.005 0.000 1.063 447 N CA -0.260 52.789 53.050 -0.002 0.000 0.959 447 N CB 0.817 39.303 38.487 -0.001 0.000 1.087 447 N HN 0.705 nan 8.380 nan 0.000 0.483 448 R N 2.512 123.008 120.500 -0.005 0.000 2.115 448 R HA -0.119 4.221 4.340 0.000 0.000 0.230 448 R C 1.113 177.410 176.300 -0.006 0.000 1.111 448 R CA 1.501 57.596 56.100 -0.007 0.000 0.976 448 R CB 0.219 30.515 30.300 -0.007 0.000 0.870 448 R HN 0.621 nan 8.270 nan 0.000 0.445 449 E N -0.693 119.505 120.200 -0.004 0.000 2.051 449 E HA -0.097 4.253 4.350 0.000 0.000 0.189 449 E C 1.912 178.510 176.600 -0.003 0.000 0.979 449 E CA 1.796 58.194 56.400 -0.003 0.000 0.803 449 E CB -0.007 29.692 29.700 -0.003 0.000 0.761 449 E HN 0.376 nan 8.360 nan 0.000 0.451 450 T N -2.111 112.441 114.554 -0.003 0.000 3.081 450 T HA 0.145 4.495 4.350 0.000 0.000 0.255 450 T C 0.680 175.378 174.700 -0.003 0.000 1.113 450 T CA 0.245 62.343 62.100 -0.003 0.000 1.082 450 T CB 0.016 68.883 68.868 -0.002 0.000 0.939 450 T HN -0.081 nan 8.240 nan 0.000 0.506 451 K N 0.135 120.533 120.400 -0.004 0.000 3.209 451 K HA -0.096 4.224 4.320 0.000 0.000 0.289 451 K C -0.482 176.115 176.600 -0.004 0.000 1.191 451 K CA 0.395 56.678 56.287 -0.006 0.000 0.851 451 K CB -2.373 30.124 32.500 -0.006 0.000 1.242 451 K HN 0.569 nan 8.250 nan 0.000 0.480 452 L N -0.117 121.105 121.223 -0.003 0.000 2.312 452 L HA 0.623 4.963 4.340 0.000 0.000 0.281 452 L C 0.957 177.827 176.870 -0.000 0.000 1.070 452 L CA -0.088 54.751 54.840 -0.001 0.000 0.805 452 L CB 1.622 43.680 42.059 -0.000 0.000 1.174 452 L HN 0.238 nan 8.230 nan 0.000 0.434 453 G N 2.224 111.025 108.800 0.001 0.000 2.692 453 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 453 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 453 G C -1.702 173.202 174.900 0.007 0.000 1.423 453 G CA -0.604 44.499 45.100 0.004 0.000 0.843 453 G HN 0.428 nan 8.290 nan 0.000 0.486 454 K N -0.547 119.858 120.400 0.009 0.000 2.318 454 K HA 0.786 5.106 4.320 0.000 0.000 0.249 454 K C -0.689 175.922 176.600 0.017 0.000 0.942 454 K CA -0.688 55.605 56.287 0.009 0.000 0.808 454 K CB 2.623 35.124 32.500 0.002 0.000 1.189 454 K HN 0.740 nan 8.250 nan 0.000 0.428 455 A N 1.006 123.839 122.820 0.023 0.000 2.449 455 A HA 0.897 5.218 4.320 0.000 0.000 0.302 455 A C -0.682 176.922 177.584 0.033 0.000 1.048 455 A CA -0.433 51.629 52.037 0.042 0.000 0.708 455 A CB 1.862 20.901 19.000 0.064 0.000 1.274 455 A HN 0.782 nan 8.150 nan 0.000 0.410 456 G N -0.298 108.531 108.800 0.048 0.000 2.489 456 G HA2 0.677 4.637 3.960 0.000 0.000 0.305 456 G HA3 0.677 4.637 3.960 0.000 0.000 0.305 456 G C -1.515 173.449 174.900 0.106 0.000 1.311 456 G CA 0.139 45.238 45.100 -0.001 0.000 0.813 456 G HN 1.900 nan 8.290 nan 0.000 0.480 457 Y N -2.363 117.989 120.300 0.086 0.000 2.615 457 Y HA 0.852 5.402 4.550 0.000 0.000 0.341 457 Y C -1.107 174.821 175.900 0.047 0.000 1.089 457 Y CA -1.723 56.441 58.100 0.107 0.000 1.049 457 Y CB 1.615 40.206 38.460 0.217 0.000 1.296 457 Y HN 0.563 nan 8.280 nan 0.000 0.470 458 V N 1.815 121.907 119.914 0.296 0.000 2.709 458 V HA 0.690 4.810 4.120 0.000 0.000 0.308 458 V C -0.326 175.867 176.094 0.166 0.000 1.062 458 V CA -0.149 62.249 62.300 0.163 0.000 0.901 458 V CB 2.151 34.013 31.823 0.065 0.000 1.003 458 V HN 1.136 nan 8.190 nan 0.000 0.425 459 T N -0.116 114.434 114.554 -0.007 0.000 2.949 459 T HA 0.328 4.679 4.350 0.000 0.000 0.287 459 T C 0.798 175.502 174.700 0.007 0.000 1.034 459 T CA -0.567 61.446 62.100 -0.145 0.000 1.018 459 T CB 1.420 69.956 68.868 -0.554 0.000 1.135 459 T HN 0.649 nan 8.240 nan 0.000 0.532 460 N N 0.022 118.747 118.700 0.043 0.000 2.571 460 N HA -0.002 4.739 4.740 0.000 0.000 0.189 460 N C 0.649 176.160 175.510 0.001 0.000 1.154 460 N CA 0.204 53.291 53.050 0.062 0.000 0.907 460 N CB -0.199 38.352 38.487 0.107 0.000 0.977 460 N HN 0.392 nan 8.380 nan 0.000 0.449 461 K N -0.430 119.946 120.400 -0.040 0.000 2.373 461 K HA 0.302 4.622 4.320 0.000 0.000 0.202 461 K C 0.782 177.363 176.600 -0.033 0.000 1.025 461 K CA 0.114 56.380 56.287 -0.035 0.000 1.115 461 K CB 0.056 32.532 32.500 -0.040 0.000 0.858 461 K HN 0.272 nan 8.250 nan 0.000 0.525 462 G N 1.079 109.858 108.800 -0.035 0.000 2.157 462 G HA2 -0.325 3.635 3.960 0.000 0.000 0.248 462 G HA3 -0.325 3.635 3.960 0.000 0.000 0.248 462 G C 0.049 174.936 174.900 -0.021 0.000 0.979 462 G CA 0.289 45.373 45.100 -0.025 0.000 0.650 462 G HN 0.321 nan 8.290 nan 0.000 0.529 463 R N 0.620 121.102 120.500 -0.031 0.000 2.438 463 R HA 0.550 4.891 4.340 0.000 0.000 0.287 463 R C -0.070 176.268 176.300 0.063 0.000 1.077 463 R CA 0.152 56.265 56.100 0.021 0.000 1.034 463 R CB 0.299 30.608 30.300 0.014 0.000 0.993 463 R HN 0.446 nan 8.270 nan 0.000 0.459 464 Q N 2.594 122.403 119.800 0.015 0.000 2.456 464 Q HA 0.403 4.743 4.340 0.000 0.000 0.284 464 Q C -1.525 174.227 176.000 -0.412 0.000 1.061 464 Q CA -0.981 54.714 55.803 -0.180 0.000 0.799 464 Q CB 3.012 31.676 28.738 -0.124 0.000 1.445 464 Q HN 0.487 nan 8.270 nan 0.000 0.411 465 K N 0.846 120.795 120.400 -0.751 0.000 2.557 465 K HA 0.549 4.869 4.320 0.000 0.000 0.257 465 K C -1.977 174.395 176.600 -0.381 0.000 0.933 465 K CA -0.443 55.508 56.287 -0.559 0.000 0.820 465 K CB 2.053 34.161 32.500 -0.652 0.000 1.330 465 K HN 0.397 nan 8.250 nan 0.000 0.432 466 V N 3.263 123.063 119.914 -0.190 0.000 2.577 466 V HA 0.465 4.585 4.120 0.000 0.000 0.303 466 V C -0.727 175.332 176.094 -0.057 0.000 1.042 466 V CA -0.950 61.287 62.300 -0.106 0.000 0.872 466 V CB 1.588 33.365 31.823 -0.076 0.000 0.998 466 V HN 0.544 nan 8.190 nan 0.000 0.423 467 V N 6.740 126.639 119.914 -0.025 0.000 2.667 467 V HA 0.706 4.826 4.120 0.000 0.000 0.308 467 V C -2.230 173.867 176.094 0.006 0.000 1.048 467 V CA -2.127 60.173 62.300 0.000 0.000 0.928 467 V CB 3.089 34.929 31.823 0.028 0.000 1.004 467 V HN 0.838 nan 8.190 nan 0.000 0.444 468 P HA 0.505 nan 4.420 nan 0.000 0.292 468 P C -1.610 175.698 177.300 0.013 0.000 1.283 468 P CA -0.429 62.675 63.100 0.008 0.000 0.835 468 P CB 1.268 32.970 31.700 0.004 0.000 1.017 469 L N 2.013 123.243 121.223 0.011 0.000 2.408 469 L HA 0.555 4.895 4.340 0.000 0.000 0.268 469 L C 0.483 177.356 176.870 0.005 0.000 0.986 469 L CA -0.503 54.343 54.840 0.011 0.000 0.820 469 L CB 2.415 44.483 42.059 0.013 0.000 1.303 469 L HN 0.374 nan 8.230 nan 0.000 0.411 470 T N -1.544 113.013 114.554 0.004 0.000 2.888 470 T HA 0.434 4.784 4.350 0.000 0.000 0.284 470 T C 0.082 174.781 174.700 -0.001 0.000 1.017 470 T CA -0.768 61.333 62.100 0.001 0.000 1.022 470 T CB 1.436 70.305 68.868 0.002 0.000 1.013 470 T HN 0.551 nan 8.240 nan 0.000 0.465 471 N N 0.856 119.555 118.700 -0.003 0.000 2.573 471 N HA -0.149 4.591 4.740 0.000 0.000 0.280 471 N C -0.595 174.911 175.510 -0.007 0.000 1.187 471 N CA 1.221 54.269 53.050 -0.005 0.000 0.717 471 N CB -0.858 37.626 38.487 -0.004 0.000 0.899 471 N HN 1.019 nan 8.380 nan 0.000 0.546 472 T N -1.036 113.512 114.554 -0.010 0.000 2.792 472 T HA 0.693 5.043 4.350 0.000 0.000 0.303 472 T C -0.646 174.041 174.700 -0.023 0.000 1.310 472 T CA 0.096 62.187 62.100 -0.015 0.000 1.007 472 T CB 1.557 70.418 68.868 -0.010 0.000 1.335 472 T HN 0.351 nan 8.240 nan 0.000 0.504 473 T N 0.160 114.692 114.554 -0.036 0.000 2.930 473 T HA 0.478 4.829 4.350 0.000 0.000 0.290 473 T C 1.173 175.835 174.700 -0.062 0.000 1.052 473 T CA -0.919 61.149 62.100 -0.053 0.000 1.017 473 T CB 1.380 70.200 68.868 -0.079 0.000 1.137 473 T HN 0.562 nan 8.240 nan 0.000 0.511 474 N N 0.480 119.140 118.700 -0.066 0.000 2.036 474 N HA -0.220 4.521 4.740 0.000 0.000 0.195 474 N C 1.752 177.206 175.510 -0.094 0.000 1.037 474 N CA 1.765 54.781 53.050 -0.058 0.000 0.855 474 N CB -0.310 38.151 38.487 -0.043 0.000 1.033 474 N HN 0.578 nan 8.380 nan 0.000 0.423 475 Q N 1.267 120.941 119.800 -0.210 0.000 2.047 475 Q HA -0.131 4.209 4.340 0.000 0.000 0.211 475 Q C 1.988 177.898 176.000 -0.151 0.000 1.005 475 Q CA 1.681 57.268 55.803 -0.360 0.000 0.866 475 Q CB -0.259 27.968 28.738 -0.851 0.000 0.938 475 Q HN 0.347 nan 8.270 nan 0.000 0.414 476 K N -0.517 119.818 120.400 -0.109 0.000 2.057 476 K HA -0.138 4.182 4.320 0.000 0.000 0.207 476 K C 2.240 178.838 176.600 -0.003 0.000 1.049 476 K CA 1.675 57.942 56.287 -0.033 0.000 0.931 476 K CB -0.352 32.130 32.500 -0.032 0.000 0.714 476 K HN 0.524 nan 8.250 nan 0.000 0.440 477 T N -0.456 114.094 114.554 -0.007 0.000 2.821 477 T HA -0.100 4.250 4.350 0.000 0.000 0.267 477 T C 1.687 176.413 174.700 0.043 0.000 1.046 477 T CA 0.856 62.968 62.100 0.019 0.000 1.139 477 T CB -0.073 68.803 68.868 0.014 0.000 0.871 477 T HN 0.094 nan 8.240 nan 0.000 0.454 478 E N 1.059 121.282 120.200 0.038 0.000 2.072 478 E HA -0.019 4.331 4.350 0.000 0.000 0.191 478 E C 2.294 178.948 176.600 0.091 0.000 0.985 478 E CA 0.662 57.103 56.400 0.069 0.000 0.801 478 E CB -0.311 29.432 29.700 0.073 0.000 0.750 478 E HN 0.361 nan 8.360 nan 0.000 0.452 479 L N 0.942 122.218 121.223 0.087 0.000 2.083 479 L HA -0.173 4.167 4.340 0.000 0.000 0.209 479 L C 2.478 179.409 176.870 0.102 0.000 1.083 479 L CA 1.467 56.364 54.840 0.094 0.000 0.752 479 L CB -1.185 40.924 42.059 0.083 0.000 0.899 479 L HN 0.160 nan 8.230 nan 0.000 0.433 480 Q N -0.225 119.629 119.800 0.091 0.000 2.119 480 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 480 Q C 2.251 178.361 176.000 0.182 0.000 0.972 480 Q CA 1.823 57.703 55.803 0.129 0.000 0.847 480 Q CB -0.143 28.647 28.738 0.087 0.000 0.903 480 Q HN 0.421 nan 8.270 nan 0.000 0.433 481 A N 0.046 122.954 122.820 0.146 0.000 1.908 481 A HA -0.169 4.151 4.320 0.000 0.000 0.218 481 A C 2.076 179.768 177.584 0.180 0.000 1.181 481 A CA 1.549 53.689 52.037 0.172 0.000 0.627 481 A CB -0.718 18.368 19.000 0.144 0.000 0.818 481 A HN 0.473 nan 8.150 nan 0.000 0.445 482 I N -2.262 118.389 120.570 0.136 0.000 2.315 482 I HA -0.225 3.945 4.170 0.000 0.000 0.248 482 I C 2.412 178.574 176.117 0.074 0.000 1.117 482 I CA 1.390 62.739 61.300 0.081 0.000 1.404 482 I CB -0.338 37.700 38.000 0.063 0.000 1.071 482 I HN 0.500 nan 8.210 nan 0.000 0.419 483 Y N 1.260 121.558 120.300 -0.003 0.000 2.181 483 Y HA -0.265 4.285 4.550 0.001 0.000 0.288 483 Y C 2.225 178.121 175.900 -0.005 0.000 1.146 483 Y CA 1.524 59.614 58.100 -0.018 0.000 1.164 483 Y CB -0.247 38.215 38.460 0.002 0.000 0.982 483 Y HN -0.013 nan 8.280 nan 0.000 0.515 484 L N 0.157 121.423 121.223 0.071 0.000 2.012 484 L HA -0.210 4.130 4.340 0.000 0.000 0.210 484 L C 2.741 179.609 176.870 -0.002 0.000 1.073 484 L CA 2.132 57.026 54.840 0.091 0.000 0.748 484 L CB -1.727 40.513 42.059 0.302 0.000 0.891 484 L HN 0.315 nan 8.230 nan 0.000 0.431 485 A N -1.001 121.772 122.820 -0.078 0.000 1.902 485 A HA -0.177 4.143 4.320 0.000 0.000 0.217 485 A C 2.349 179.522 177.584 -0.685 0.000 1.181 485 A CA 1.691 53.419 52.037 -0.515 0.000 0.623 485 A CB -0.778 18.032 19.000 -0.317 0.000 0.818 485 A HN 0.391 nan 8.150 nan 0.000 0.443 486 L N -1.079 119.893 121.223 -0.417 0.000 2.056 486 L HA -0.235 4.105 4.340 0.000 0.000 0.207 486 L C 2.905 179.550 176.870 -0.375 0.000 1.078 486 L CA 1.557 56.167 54.840 -0.383 0.000 0.749 486 L CB -0.490 41.415 42.059 -0.257 0.000 0.901 486 L HN 0.479 nan 8.230 nan 0.000 0.433 487 Q N -0.405 119.160 119.800 -0.392 0.000 2.167 487 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 487 Q C 0.617 176.489 176.000 -0.213 0.000 0.970 487 Q CA 1.212 56.818 55.803 -0.329 0.000 0.855 487 Q CB 0.116 28.615 28.738 -0.399 0.000 0.911 487 Q HN 0.436 nan 8.270 nan 0.000 0.438 488 D N -0.109 120.163 120.400 -0.213 0.000 2.388 488 D HA 0.050 4.690 4.640 0.000 0.000 0.221 488 D C -0.361 175.863 176.300 -0.126 0.000 1.133 488 D CA 0.099 54.051 54.000 -0.080 0.000 0.831 488 D CB 0.403 41.286 40.800 0.137 0.000 0.962 488 D HN 0.087 nan 8.370 nan 0.000 0.502 489 S N -1.647 113.872 115.700 -0.302 0.000 2.638 489 S HA 0.781 5.251 4.470 0.000 0.000 0.302 489 S C 0.734 175.236 174.600 -0.163 0.000 1.096 489 S CA -0.893 57.121 58.200 -0.310 0.000 0.953 489 S CB 2.055 64.808 63.200 -0.745 0.000 1.107 489 S HN 0.023 nan 8.310 nan 0.000 0.503 490 G N -0.090 108.659 108.800 -0.086 0.000 2.525 490 G HA2 0.361 4.321 3.960 0.000 0.000 0.276 490 G HA3 0.361 4.321 3.960 0.000 0.000 0.276 490 G C 0.547 175.401 174.900 -0.077 0.000 1.388 490 G CA -0.842 44.225 45.100 -0.056 0.000 1.050 490 G HN 0.740 nan 8.290 nan 0.000 0.520 491 L N -0.535 120.658 121.223 -0.049 0.000 2.551 491 L HA 0.123 4.463 4.340 0.000 0.000 0.228 491 L C 0.749 177.594 176.870 -0.042 0.000 1.153 491 L CA 0.866 55.678 54.840 -0.046 0.000 0.851 491 L CB -0.229 41.813 42.059 -0.027 0.000 0.959 491 L HN 0.424 nan 8.230 nan 0.000 0.451 492 E N -0.119 120.057 120.200 -0.041 0.000 2.241 492 E HA 0.477 4.828 4.350 0.000 0.000 0.263 492 E C -1.297 175.280 176.600 -0.037 0.000 0.882 492 E CA -0.396 55.987 56.400 -0.028 0.000 0.769 492 E CB 2.574 32.269 29.700 -0.008 0.000 1.185 492 E HN -0.143 nan 8.360 nan 0.000 0.415 493 V N 0.660 120.548 119.914 -0.043 0.000 2.760 493 V HA 0.512 4.632 4.120 0.000 0.000 0.309 493 V C -0.630 175.483 176.094 0.033 0.000 1.077 493 V CA -1.249 61.018 62.300 -0.055 0.000 0.910 493 V CB 1.984 33.673 31.823 -0.224 0.000 1.008 493 V HN 0.522 nan 8.190 nan 0.000 0.424 494 N N 3.434 122.186 118.700 0.087 0.000 2.419 494 N HA 0.705 5.445 4.740 0.000 0.000 0.277 494 N C -1.000 174.545 175.510 0.058 0.000 1.006 494 N CA -0.184 52.971 53.050 0.175 0.000 0.923 494 N CB 2.224 40.831 38.487 0.200 0.000 1.140 494 N HN 0.734 nan 8.380 nan 0.000 0.488 495 I N 1.259 121.815 120.570 -0.024 0.000 2.436 495 I HA 0.285 4.455 4.170 0.000 0.000 0.289 495 I C -0.264 175.770 176.117 -0.137 0.000 1.010 495 I CA -1.161 60.090 61.300 -0.081 0.000 1.098 495 I CB 2.223 40.168 38.000 -0.093 0.000 1.266 495 I HN 0.114 nan 8.210 nan 0.000 0.434 496 V N 4.935 124.758 119.914 -0.153 0.000 2.448 496 V HA 0.688 4.809 4.120 0.000 0.000 0.295 496 V C -0.578 175.500 176.094 -0.025 0.000 1.025 496 V CA 0.225 62.459 62.300 -0.110 0.000 0.859 496 V CB 1.761 33.519 31.823 -0.107 0.000 0.988 496 V HN 0.824 nan 8.190 nan 0.000 0.431 497 T N 3.117 117.656 114.554 -0.024 0.000 2.916 497 T HA 0.532 4.882 4.350 0.000 0.000 0.292 497 T C -0.057 174.580 174.700 -0.105 0.000 1.055 497 T CA 0.180 62.285 62.100 0.008 0.000 1.009 497 T CB 1.710 70.626 68.868 0.080 0.000 1.118 497 T HN 1.005 nan 8.240 nan 0.000 0.497 498 D N 0.850 121.198 120.400 -0.087 0.000 2.424 498 D HA 0.216 4.856 4.640 0.000 0.000 0.220 498 D C 0.213 176.642 176.300 0.215 0.000 1.150 498 D CA -0.255 53.625 54.000 -0.201 0.000 0.831 498 D CB 0.252 40.935 40.800 -0.194 0.000 0.981 498 D HN 0.218 nan 8.370 nan 0.000 0.500 499 S N 0.386 116.272 115.700 0.310 0.000 2.434 499 S HA 0.088 4.558 4.470 0.000 0.000 0.318 499 S C 1.061 175.904 174.600 0.405 0.000 1.062 499 S CA -0.585 57.819 58.200 0.340 0.000 1.116 499 S CB 0.805 64.140 63.200 0.225 0.000 0.977 499 S HN 0.047 nan 8.310 nan 0.000 0.480 500 Q N 3.188 123.197 119.800 0.348 0.000 2.170 500 Q HA -0.151 4.190 4.340 0.000 0.000 0.203 500 Q C 1.121 177.179 176.000 0.096 0.000 0.976 500 Q CA 1.554 57.392 55.803 0.058 0.000 0.858 500 Q CB -0.322 28.368 28.738 -0.080 0.000 0.907 500 Q HN 0.971 nan 8.270 nan 0.000 0.433 501 Y N 0.797 121.125 120.300 0.046 0.000 2.128 501 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 501 Y C 2.239 178.160 175.900 0.036 0.000 1.154 501 Y CA 1.962 60.081 58.100 0.032 0.000 1.149 501 Y CB -0.153 38.333 38.460 0.043 0.000 0.976 501 Y HN 0.121 nan 8.280 nan 0.000 0.505 502 A N -0.514 122.477 122.820 0.286 0.000 1.930 502 A HA -0.112 4.208 4.320 0.000 0.000 0.215 502 A C 2.116 179.755 177.584 0.091 0.000 1.176 502 A CA 1.273 53.422 52.037 0.187 0.000 0.632 502 A CB -1.100 18.016 19.000 0.194 0.000 0.819 502 A HN 0.540 nan 8.150 nan 0.000 0.445 503 L N 0.282 121.567 121.223 0.103 0.000 2.013 503 L HA -0.115 4.226 4.340 0.000 0.000 0.212 503 L C 2.447 179.318 176.870 0.001 0.000 1.073 503 L CA 2.282 57.158 54.840 0.060 0.000 0.753 503 L CB -0.883 41.221 42.059 0.074 0.000 0.890 503 L HN 0.342 nan 8.230 nan 0.000 0.432 504 G N -0.273 108.502 108.800 -0.042 0.000 2.491 504 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 504 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 504 G C 1.600 176.455 174.900 -0.075 0.000 1.180 504 G CA 1.408 46.455 45.100 -0.087 0.000 0.774 504 G HN 0.482 nan 8.290 nan 0.000 0.562 505 I N 0.478 120.996 120.570 -0.087 0.000 2.179 505 I HA -0.147 4.023 4.170 0.000 0.000 0.242 505 I C 2.673 178.805 176.117 0.025 0.000 1.088 505 I CA 0.982 62.250 61.300 -0.052 0.000 1.357 505 I CB -0.179 37.788 38.000 -0.055 0.000 1.051 505 I HN 0.157 nan 8.210 nan 0.000 0.409 506 I N -0.144 120.455 120.570 0.049 0.000 2.353 506 I HA -0.242 3.928 4.170 0.000 0.000 0.248 506 I C 2.472 178.685 176.117 0.160 0.000 1.119 506 I CA 1.154 62.525 61.300 0.118 0.000 1.417 506 I CB -0.333 37.704 38.000 0.063 0.000 1.078 506 I HN 0.266 nan 8.210 nan 0.000 0.421 507 Q N 0.579 120.421 119.800 0.070 0.000 2.230 507 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 507 Q C 2.394 178.397 176.000 0.006 0.000 0.963 507 Q CA 1.285 57.111 55.803 0.039 0.000 0.866 507 Q CB -0.148 28.593 28.738 0.005 0.000 0.931 507 Q HN 0.559 nan 8.270 nan 0.000 0.452 508 A N 0.752 123.572 122.820 0.001 0.000 2.125 508 A HA -0.182 4.138 4.320 0.000 0.000 0.219 508 A C 0.508 178.071 177.584 -0.035 0.000 1.156 508 A CA 0.554 52.577 52.037 -0.023 0.000 0.671 508 A CB -0.222 18.761 19.000 -0.028 0.000 0.794 508 A HN 0.450 nan 8.150 nan 0.000 0.459 509 Q N -0.945 118.848 119.800 -0.012 0.000 2.447 509 Q HA -0.132 4.209 4.340 0.000 0.000 0.348 509 Q C -2.249 173.709 176.000 -0.070 0.000 1.421 509 Q CA 0.361 56.082 55.803 -0.137 0.000 0.978 509 Q CB -1.626 26.882 28.738 -0.383 0.000 1.191 509 Q HN 0.645 nan 8.270 nan 0.000 0.371 510 P HA 0.047 nan 4.420 nan 0.000 0.281 510 P C 0.212 177.549 177.300 0.061 0.000 1.249 510 P CA -0.165 62.953 63.100 0.030 0.000 0.810 510 P CB 0.778 32.500 31.700 0.036 0.000 1.008 511 D N 1.051 121.468 120.400 0.030 0.000 2.183 511 D HA -0.008 4.632 4.640 0.000 0.000 0.205 511 D C 0.252 176.580 176.300 0.045 0.000 0.962 511 D CA 1.236 55.260 54.000 0.041 0.000 0.849 511 D CB 0.349 41.158 40.800 0.014 0.000 0.978 511 D HN 0.317 nan 8.370 nan 0.000 0.488 512 K N -0.461 119.957 120.400 0.030 0.000 2.523 512 K HA 0.396 4.716 4.320 0.000 0.000 0.257 512 K C -1.612 174.997 176.600 0.016 0.000 0.932 512 K CA -0.549 55.752 56.287 0.023 0.000 0.812 512 K CB 2.685 35.194 32.500 0.015 0.000 1.326 512 K HN 0.033 nan 8.250 nan 0.000 0.433 513 S N 0.918 116.626 115.700 0.013 0.000 2.726 513 S HA 0.308 4.778 4.470 0.000 0.000 0.308 513 S C 0.258 174.860 174.600 0.003 0.000 1.115 513 S CA -0.467 57.737 58.200 0.007 0.000 0.965 513 S CB 1.430 64.635 63.200 0.008 0.000 1.145 513 S HN 0.636 nan 8.310 nan 0.000 0.532 514 E N 0.919 121.120 120.200 0.003 0.000 2.442 514 E HA 0.088 4.438 4.350 0.000 0.000 0.195 514 E C 0.248 176.848 176.600 0.001 0.000 1.030 514 E CA 0.177 56.578 56.400 0.002 0.000 0.869 514 E CB 0.240 29.942 29.700 0.004 0.000 0.857 514 E HN 0.388 nan 8.360 nan 0.000 0.505 515 S N 0.923 116.624 115.700 0.001 0.000 2.475 515 S HA 0.103 4.573 4.470 0.000 0.000 0.281 515 S C 0.984 175.571 174.600 -0.022 0.000 1.198 515 S CA -0.476 57.721 58.200 -0.004 0.000 1.063 515 S CB 1.646 64.852 63.200 0.009 0.000 0.972 515 S HN -0.062 nan 8.310 nan 0.000 0.486 516 E N 4.226 124.406 120.200 -0.033 0.000 2.051 516 E HA -0.140 4.210 4.350 0.000 0.000 0.192 516 E C 1.661 178.202 176.600 -0.099 0.000 0.991 516 E CA 1.688 58.056 56.400 -0.053 0.000 0.799 516 E CB -0.461 29.209 29.700 -0.051 0.000 0.748 516 E HN 0.679 nan 8.360 nan 0.000 0.449 517 L N -0.205 120.949 121.223 -0.115 0.000 2.042 517 L HA -0.125 4.215 4.340 0.000 0.000 0.210 517 L C 2.276 179.049 176.870 -0.163 0.000 1.076 517 L CA 1.552 56.276 54.840 -0.194 0.000 0.749 517 L CB -0.574 41.401 42.059 -0.140 0.000 0.893 517 L HN 0.142 nan 8.230 nan 0.000 0.432 518 V N -0.019 119.852 119.914 -0.071 0.000 2.358 518 V HA -0.232 3.889 4.120 0.000 0.000 0.246 518 V C 2.356 178.431 176.094 -0.031 0.000 1.047 518 V CA 1.705 63.986 62.300 -0.033 0.000 1.035 518 V CB -0.920 30.904 31.823 0.001 0.000 0.658 518 V HN 0.486 nan 8.190 nan 0.000 0.452 519 N N 0.224 118.904 118.700 -0.033 0.000 2.149 519 N HA -0.189 4.551 4.740 0.000 0.000 0.188 519 N C 1.928 177.427 175.510 -0.019 0.000 1.019 519 N CA 1.361 54.401 53.050 -0.017 0.000 0.857 519 N CB -0.323 38.155 38.487 -0.014 0.000 0.997 519 N HN 0.592 nan 8.380 nan 0.000 0.426 520 Q N 0.011 119.771 119.800 -0.067 0.000 2.124 520 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 520 Q C 2.019 178.078 176.000 0.097 0.000 0.977 520 Q CA 0.844 56.624 55.803 -0.038 0.000 0.850 520 Q CB -0.019 28.529 28.738 -0.316 0.000 0.901 520 Q HN 0.412 nan 8.270 nan 0.000 0.429 521 I N 0.254 120.841 120.570 0.027 0.000 2.233 521 I HA -0.265 3.905 4.170 0.000 0.000 0.243 521 I C 2.101 178.196 176.117 -0.036 0.000 1.093 521 I CA 0.924 62.273 61.300 0.081 0.000 1.380 521 I CB -0.183 37.839 38.000 0.036 0.000 1.067 521 I HN 0.167 nan 8.210 nan 0.000 0.413 522 I N 1.196 121.738 120.570 -0.047 0.000 2.113 522 I HA -0.362 3.808 4.170 0.000 0.000 0.242 522 I C 2.657 178.739 176.117 -0.059 0.000 1.064 522 I CA 2.220 63.480 61.300 -0.068 0.000 1.320 522 I CB -0.598 37.429 38.000 0.045 0.000 1.028 522 I HN 0.379 nan 8.210 nan 0.000 0.406 523 E N 0.431 120.631 120.200 -0.001 0.000 2.150 523 E HA -0.250 4.100 4.350 0.000 0.000 0.193 523 E C 2.037 178.630 176.600 -0.011 0.000 0.985 523 E CA 0.782 57.190 56.400 0.012 0.000 0.814 523 E CB -0.340 29.378 29.700 0.031 0.000 0.752 523 E HN 0.511 nan 8.360 nan 0.000 0.466 524 Q N 0.719 120.510 119.800 -0.015 0.000 2.124 524 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 524 Q C 2.418 178.348 176.000 -0.118 0.000 0.977 524 Q CA 1.083 56.852 55.803 -0.057 0.000 0.850 524 Q CB -0.110 28.599 28.738 -0.048 0.000 0.901 524 Q HN 0.447 nan 8.270 nan 0.000 0.429 525 L N -0.073 121.032 121.223 -0.196 0.000 2.093 525 L HA -0.132 4.208 4.340 0.000 0.000 0.208 525 L C 2.294 179.085 176.870 -0.131 0.000 1.085 525 L CA 0.670 55.333 54.840 -0.296 0.000 0.755 525 L CB -0.356 41.231 42.059 -0.788 0.000 0.904 525 L HN 0.140 nan 8.230 nan 0.000 0.435 526 I N -0.472 120.067 120.570 -0.051 0.000 2.394 526 I HA -0.226 3.944 4.170 0.000 0.000 0.251 526 I C 2.278 178.405 176.117 0.017 0.000 1.136 526 I CA 0.972 62.303 61.300 0.051 0.000 1.425 526 I CB -0.340 37.704 38.000 0.073 0.000 1.079 526 I HN 0.164 nan 8.210 nan 0.000 0.425 527 K N 1.086 121.477 120.400 -0.015 0.000 2.360 527 K HA -0.032 4.288 4.320 0.000 0.000 0.201 527 K C 0.522 177.105 176.600 -0.028 0.000 1.046 527 K CA 0.731 57.005 56.287 -0.022 0.000 0.945 527 K CB -0.184 32.294 32.500 -0.037 0.000 0.750 527 K HN 0.264 nan 8.250 nan 0.000 0.464 528 K N 1.314 121.694 120.400 -0.034 0.000 2.144 528 K HA 0.104 4.424 4.320 0.000 0.000 0.270 528 K C 1.218 177.815 176.600 -0.006 0.000 1.005 528 K CA -0.101 56.165 56.287 -0.036 0.000 0.932 528 K CB 1.157 33.621 32.500 -0.061 0.000 1.021 528 K HN -0.012 nan 8.250 nan 0.000 0.462 529 E N 1.827 122.022 120.200 -0.008 0.000 2.028 529 E HA -0.078 4.272 4.350 0.000 0.000 0.190 529 E C -0.166 176.444 176.600 0.016 0.000 0.984 529 E CA 1.248 57.651 56.400 0.005 0.000 0.800 529 E CB 0.246 29.945 29.700 -0.001 0.000 0.758 529 E HN 0.372 nan 8.360 nan 0.000 0.448 530 K N 0.462 120.869 120.400 0.011 0.000 2.513 530 K HA 0.466 4.786 4.320 0.000 0.000 0.251 530 K C -1.437 175.179 176.600 0.027 0.000 0.939 530 K CA -0.382 55.922 56.287 0.029 0.000 0.793 530 K CB 3.183 35.698 32.500 0.025 0.000 1.241 530 K HN -0.191 nan 8.250 nan 0.000 0.431 531 V N 3.252 123.199 119.914 0.056 0.000 2.577 531 V HA 0.308 4.429 4.120 0.000 0.000 0.303 531 V C -1.522 174.649 176.094 0.128 0.000 1.042 531 V CA -0.897 61.433 62.300 0.050 0.000 0.872 531 V CB 1.429 33.252 31.823 -0.000 0.000 0.998 531 V HN 0.705 nan 8.190 nan 0.000 0.423 532 Y N 5.718 126.009 120.300 -0.014 0.000 2.341 532 Y HA 0.708 5.259 4.550 0.001 0.000 0.338 532 Y C -1.032 174.866 175.900 -0.002 0.000 0.965 532 Y CA -0.956 57.145 58.100 0.002 0.000 1.108 532 Y CB 1.505 39.964 38.460 -0.002 0.000 1.180 532 Y HN 0.565 nan 8.280 nan 0.000 0.458 533 L N 6.799 127.717 121.223 -0.509 0.000 2.342 533 L HA 0.789 5.130 4.340 0.000 0.000 0.276 533 L C -0.954 175.561 176.870 -0.591 0.000 0.997 533 L CA -0.597 53.985 54.840 -0.431 0.000 0.838 533 L CB 0.823 42.785 42.059 -0.161 0.000 1.224 533 L HN 0.905 nan 8.230 nan 0.000 0.416 534 A N 4.402 126.879 122.820 -0.572 0.000 2.325 534 A HA 0.482 4.802 4.320 0.000 0.000 0.333 534 A C -1.630 175.948 177.584 -0.010 0.000 1.155 534 A CA -0.509 51.352 52.037 -0.293 0.000 0.814 534 A CB 1.013 19.893 19.000 -0.200 0.000 1.206 534 A HN 0.793 nan 8.150 nan 0.000 0.482 535 W N 2.345 123.603 121.300 -0.070 0.000 2.469 535 W HA 0.593 5.253 4.660 -0.000 0.000 0.320 535 W C -1.215 175.317 176.519 0.022 0.000 1.086 535 W CA -0.397 56.940 57.345 -0.014 0.000 1.211 535 W CB 1.412 30.869 29.460 -0.004 0.000 1.298 535 W HN 0.559 nan 8.180 nan 0.000 0.525 536 V N 8.131 127.456 119.914 -0.982 0.000 2.876 536 V HA 0.543 4.663 4.120 0.000 0.000 0.312 536 V C -2.004 173.128 176.094 -1.603 0.000 1.085 536 V CA -2.531 59.195 62.300 -0.956 0.000 0.945 536 V CB 2.808 34.408 31.823 -0.371 0.000 1.017 536 V HN 0.461 nan 8.190 nan 0.000 0.428 537 P HA 0.296 nan 4.420 nan 0.000 0.275 537 P C -0.739 176.371 177.300 -0.316 0.000 1.227 537 P CA -0.092 62.616 63.100 -0.654 0.000 0.781 537 P CB 1.089 32.684 31.700 -0.175 0.000 0.906 538 A N 3.443 126.177 122.820 -0.143 0.000 2.425 538 A HA 0.146 4.466 4.320 0.000 0.000 0.249 538 A C 0.560 178.163 177.584 0.031 0.000 1.084 538 A CA -0.089 51.898 52.037 -0.082 0.000 0.781 538 A CB -0.862 18.174 19.000 0.061 0.000 1.019 538 A HN 0.794 nan 8.150 nan 0.000 0.490 539 H N 0.577 119.619 119.070 -0.047 0.000 2.692 539 H HA -0.113 4.443 4.556 0.000 0.000 0.316 539 H C -0.114 175.196 175.328 -0.029 0.000 1.176 539 H CA 1.377 57.406 56.048 -0.032 0.000 1.142 539 H CB -1.091 28.663 29.762 -0.014 0.000 1.475 539 H HN 0.783 nan 8.280 nan 0.000 0.423 540 K N -0.161 120.243 120.400 0.007 0.000 2.676 540 K HA 0.267 4.587 4.320 0.000 0.000 0.205 540 K C 1.277 177.863 176.600 -0.022 0.000 1.084 540 K CA 0.367 56.656 56.287 0.003 0.000 1.057 540 K CB 1.292 33.789 32.500 -0.005 0.000 0.791 540 K HN 0.492 nan 8.250 nan 0.000 0.484 541 G N 1.808 110.587 108.800 -0.036 0.000 2.143 541 G HA2 -0.249 3.711 3.960 0.000 0.000 0.249 541 G HA3 -0.249 3.711 3.960 0.000 0.000 0.249 541 G C -0.002 174.855 174.900 -0.070 0.000 0.981 541 G CA -0.306 44.766 45.100 -0.046 0.000 0.665 541 G HN 0.232 nan 8.290 nan 0.000 0.528 542 I N 2.124 122.638 120.570 -0.094 0.000 2.406 542 I HA 0.392 4.562 4.170 0.000 0.000 0.293 542 I C 2.009 178.019 176.117 -0.178 0.000 1.101 542 I CA 0.903 62.135 61.300 -0.112 0.000 1.334 542 I CB 0.647 38.587 38.000 -0.100 0.000 1.421 542 I HN 0.130 nan 8.210 nan 0.000 0.513 543 G N 4.953 113.641 108.800 -0.187 0.000 2.631 543 G HA2 -0.302 3.659 3.960 0.000 0.000 0.219 543 G HA3 -0.302 3.659 3.960 0.000 0.000 0.219 543 G C 1.606 176.284 174.900 -0.369 0.000 1.214 543 G CA 1.069 46.032 45.100 -0.230 0.000 0.785 543 G HN 0.780 nan 8.290 nan 0.000 0.596 544 G N 0.429 108.805 108.800 -0.706 0.000 2.440 544 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 544 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 544 G C 1.692 176.232 174.900 -0.600 0.000 1.154 544 G CA 1.255 45.630 45.100 -1.210 0.000 0.767 544 G HN 0.553 nan 8.290 nan 0.000 0.552 545 N N 0.356 118.835 118.700 -0.368 0.000 2.084 545 N HA -0.116 4.624 4.740 0.000 0.000 0.190 545 N C 2.008 177.411 175.510 -0.178 0.000 1.030 545 N CA 1.219 54.181 53.050 -0.148 0.000 0.849 545 N CB -0.089 38.320 38.487 -0.131 0.000 1.012 545 N HN 0.240 nan 8.380 nan 0.000 0.423 546 E N 1.009 121.088 120.200 -0.201 0.000 2.072 546 E HA -0.175 4.175 4.350 0.000 0.000 0.191 546 E C 2.042 178.561 176.600 -0.134 0.000 0.985 546 E CA 0.855 57.150 56.400 -0.174 0.000 0.801 546 E CB -0.345 29.272 29.700 -0.138 0.000 0.750 546 E HN 0.560 nan 8.360 nan 0.000 0.452 547 Q N 0.425 120.138 119.800 -0.146 0.000 2.030 547 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 547 Q C 2.367 178.321 176.000 -0.077 0.000 0.986 547 Q CA 1.614 57.350 55.803 -0.112 0.000 0.843 547 Q CB -0.270 28.386 28.738 -0.136 0.000 0.904 547 Q HN 0.127 nan 8.270 nan 0.000 0.420 548 V N 0.749 120.623 119.914 -0.066 0.000 2.548 548 V HA -0.229 3.891 4.120 0.000 0.000 0.249 548 V C 1.617 177.692 176.094 -0.031 0.000 1.055 548 V CA 2.271 64.559 62.300 -0.020 0.000 1.065 548 V CB -0.232 31.621 31.823 0.050 0.000 0.681 548 V HN 0.406 nan 8.190 nan 0.000 0.462 549 D N -0.030 120.330 120.400 -0.065 0.000 2.084 549 D HA -0.268 4.372 4.640 0.000 0.000 0.194 549 D C 2.213 178.493 176.300 -0.033 0.000 0.990 549 D CA 1.898 55.855 54.000 -0.072 0.000 0.826 549 D CB -0.236 40.454 40.800 -0.183 0.000 0.971 549 D HN 0.413 nan 8.370 nan 0.000 0.453 550 K N -0.551 119.825 120.400 -0.040 0.000 2.152 550 K HA -0.102 4.218 4.320 0.000 0.000 0.206 550 K C 2.114 178.704 176.600 -0.017 0.000 1.048 550 K CA 0.871 57.147 56.287 -0.019 0.000 0.933 550 K CB -0.044 32.440 32.500 -0.028 0.000 0.721 550 K HN 0.226 nan 8.250 nan 0.000 0.447 551 L N -0.090 121.118 121.223 -0.026 0.000 2.049 551 L HA -0.123 4.217 4.340 0.000 0.000 0.203 551 L C 2.320 179.179 176.870 -0.018 0.000 1.074 551 L CA 1.020 55.844 54.840 -0.027 0.000 0.749 551 L CB -0.507 41.529 42.059 -0.039 0.000 0.907 551 L HN 0.141 nan 8.230 nan 0.000 0.439 552 V N -4.857 115.049 119.914 -0.012 0.000 2.667 552 V HA -0.088 4.033 4.120 0.000 0.000 0.252 552 V C 2.254 178.352 176.094 0.007 0.000 1.065 552 V CA 1.603 63.902 62.300 -0.002 0.000 1.083 552 V CB -0.107 31.720 31.823 0.007 0.000 0.692 552 V HN 0.269 nan 8.190 nan 0.000 0.468 553 S N 1.087 116.794 115.700 0.012 0.000 2.395 553 S HA 0.310 4.780 4.470 0.000 0.000 0.225 553 S C 1.432 176.040 174.600 0.014 0.000 1.027 553 S CA 0.648 58.862 58.200 0.023 0.000 0.965 553 S CB -0.523 62.704 63.200 0.045 0.000 0.812 553 S HN 0.963 nan 8.310 nan 0.000 0.482 554 A N 1.128 123.952 122.820 0.006 0.000 2.540 554 A HA 0.426 4.746 4.320 0.000 0.000 0.264 554 A C 1.404 178.988 177.584 -0.000 0.000 1.080 554 A CA 0.633 52.670 52.037 0.001 0.000 0.776 554 A CB -1.085 17.912 19.000 -0.005 0.000 1.011 554 A HN 1.027 nan 8.150 nan 0.000 0.514 555 G N 1.483 110.284 108.800 0.001 0.000 2.141 555 G HA2 -0.170 3.790 3.960 0.000 0.000 0.231 555 G HA3 -0.170 3.790 3.960 0.000 0.000 0.231 555 G C -0.067 174.834 174.900 0.001 0.000 0.984 555 G CA 0.411 45.511 45.100 -0.000 0.000 0.660 555 G HN 0.797 nan 8.290 nan 0.000 0.525 556 I N 0.000 120.573 120.570 0.004 0.000 2.984 556 I HA 0.000 4.170 4.170 0.000 0.000 0.288 556 I CA 0.000 61.303 61.300 0.005 0.000 1.566 556 I CB 0.000 38.004 38.000 0.007 0.000 1.214 556 I HN 0.000 nan 8.210 nan 0.000 0.494