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 2f8n_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVGLFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P C 0.000 177.317 177.300 0.028 0.000 1.155 438 P CA 0.000 63.107 63.100 0.012 0.000 0.800 438 P CB 0.000 31.703 31.700 0.004 0.000 0.726 439 H N 0.616 119.638 119.070 -0.080 0.000 2.895 439 H HA 0.805 5.361 4.556 0.000 0.000 0.373 439 H C -1.081 174.162 175.328 -0.141 0.000 1.174 439 H CA -0.329 55.641 56.048 -0.129 0.000 1.144 439 H CB 2.670 32.333 29.762 -0.165 0.000 1.793 439 H HN 0.642 nan 8.280 nan 0.000 0.551 440 R N 3.492 123.697 120.500 -0.493 0.000 2.979 440 R HA 0.135 4.475 4.340 0.000 0.000 0.245 440 R C -1.776 174.333 176.300 -0.318 0.000 1.104 440 R CA -0.466 55.517 56.100 -0.195 0.000 1.056 440 R CB 0.974 31.223 30.300 -0.086 0.000 1.265 440 R HN 0.561 nan 8.270 nan 0.000 0.470 441 Y N 2.975 123.276 120.300 0.001 0.000 2.319 441 Y HA 0.298 4.848 4.550 0.000 0.000 0.328 441 Y C 1.024 176.911 175.900 -0.022 0.000 1.133 441 Y CA -0.357 57.741 58.100 -0.003 0.000 1.265 441 Y CB 0.947 39.447 38.460 0.066 0.000 1.218 441 Y HN 0.237 nan 8.280 nan 0.000 0.508 442 R N 4.071 124.669 120.500 0.165 0.000 2.643 442 R HA 0.106 4.446 4.340 0.000 0.000 0.270 442 R C -2.442 173.898 176.300 0.066 0.000 1.061 442 R CA -1.676 54.469 56.100 0.076 0.000 1.107 442 R CB -0.126 30.203 30.300 0.048 0.000 0.999 442 R HN 0.373 nan 8.270 nan 0.000 0.460 443 P HA -0.088 nan 4.420 nan 0.000 0.260 443 P C 0.477 177.785 177.300 0.013 0.000 1.172 443 P CA 1.170 64.285 63.100 0.025 0.000 0.760 443 P CB 0.391 32.100 31.700 0.016 0.000 0.773 444 G N 2.245 111.048 108.800 0.005 0.000 2.176 444 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 444 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 444 G C 1.009 175.893 174.900 -0.027 0.000 0.979 444 G CA 0.570 45.664 45.100 -0.011 0.000 0.641 444 G HN 0.476 nan 8.290 nan 0.000 0.530 445 T N 0.341 114.875 114.554 -0.033 0.000 2.894 445 T HA 0.089 4.439 4.350 0.000 0.000 0.258 445 T C 2.491 177.100 174.700 -0.152 0.000 1.043 445 T CA 1.506 63.554 62.100 -0.087 0.000 1.141 445 T CB -0.134 68.679 68.868 -0.091 0.000 0.873 445 T HN 0.326 nan 8.240 nan 0.000 0.449 446 V N 2.167 121.996 119.914 -0.142 0.000 2.407 446 V HA -0.121 4.000 4.120 0.000 0.000 0.248 446 V C 2.979 179.020 176.094 -0.089 0.000 1.055 446 V CA 1.553 63.764 62.300 -0.148 0.000 1.049 446 V CB -1.376 30.406 31.823 -0.068 0.000 0.662 446 V HN 0.520 nan 8.190 nan 0.000 0.455 447 A N 0.036 122.823 122.820 -0.054 0.000 1.877 447 A HA -0.176 4.144 4.320 0.000 0.000 0.216 447 A C 2.141 179.700 177.584 -0.041 0.000 1.186 447 A CA 1.855 53.871 52.037 -0.034 0.000 0.620 447 A CB -0.616 18.367 19.000 -0.027 0.000 0.822 447 A HN 0.408 nan 8.150 nan 0.000 0.443 448 L N -0.551 120.640 121.223 -0.053 0.000 2.083 448 L HA -0.093 4.247 4.340 0.000 0.000 0.209 448 L C 2.526 179.356 176.870 -0.067 0.000 1.083 448 L CA 2.044 56.853 54.840 -0.052 0.000 0.752 448 L CB -0.723 41.304 42.059 -0.052 0.000 0.899 448 L HN 0.460 nan 8.230 nan 0.000 0.433 449 R N -0.640 119.801 120.500 -0.098 0.000 2.090 449 R HA -0.126 4.214 4.340 0.000 0.000 0.228 449 R C 2.141 178.371 176.300 -0.116 0.000 1.110 449 R CA 1.203 57.231 56.100 -0.120 0.000 0.973 449 R CB 0.018 30.216 30.300 -0.170 0.000 0.869 449 R HN 0.433 nan 8.270 nan 0.000 0.440 450 E N 0.240 120.387 120.200 -0.087 0.000 2.051 450 E HA -0.207 4.143 4.350 0.000 0.000 0.192 450 E C 2.009 178.601 176.600 -0.013 0.000 0.991 450 E CA 1.449 57.809 56.400 -0.066 0.000 0.799 450 E CB -0.108 29.623 29.700 0.052 0.000 0.748 450 E HN 0.351 nan 8.360 nan 0.000 0.449 451 I N 1.017 121.593 120.570 0.010 0.000 2.069 451 I HA -0.351 3.819 4.170 0.000 0.000 0.237 451 I C 2.553 178.671 176.117 0.002 0.000 1.053 451 I CA 1.408 62.725 61.300 0.027 0.000 1.311 451 I CB -0.319 37.681 38.000 0.001 0.000 1.030 451 I HN 0.076 nan 8.210 nan 0.000 0.398 452 R N -0.056 120.423 120.500 -0.035 0.000 2.154 452 R HA -0.239 4.101 4.340 0.000 0.000 0.248 452 R C 2.351 178.610 176.300 -0.069 0.000 1.155 452 R CA 1.444 57.517 56.100 -0.045 0.000 0.979 452 R CB -0.483 29.783 30.300 -0.056 0.000 0.869 452 R HN 0.441 nan 8.270 nan 0.000 0.452 453 R N 0.401 120.823 120.500 -0.131 0.000 2.078 453 R HA -0.144 4.197 4.340 0.000 0.000 0.224 453 R C 1.974 178.167 176.300 -0.178 0.000 1.149 453 R CA 1.577 57.539 56.100 -0.229 0.000 0.916 453 R CB -0.571 29.464 30.300 -0.441 0.000 0.821 453 R HN 0.198 nan 8.270 nan 0.000 0.434 454 Y N 0.703 120.987 120.300 -0.027 0.000 2.298 454 Y HA -0.248 4.302 4.550 0.000 0.000 0.287 454 Y C 2.481 178.370 175.900 -0.018 0.000 1.164 454 Y CA 1.372 59.458 58.100 -0.023 0.000 1.229 454 Y CB -0.098 38.345 38.460 -0.027 0.000 0.977 454 Y HN 0.407 nan 8.280 nan 0.000 0.538 455 Q N 0.464 120.330 119.800 0.110 0.000 2.488 455 Q HA -0.127 4.213 4.340 0.000 0.000 0.211 455 Q C 1.919 177.939 176.000 0.034 0.000 0.967 455 Q CA 0.744 56.584 55.803 0.062 0.000 0.926 455 Q CB 0.126 28.886 28.738 0.036 0.000 0.992 455 Q HN 0.358 nan 8.270 nan 0.000 0.506 456 K N -0.634 119.778 120.400 0.021 0.000 2.370 456 K HA 0.068 4.388 4.320 0.000 0.000 0.194 456 K C 0.202 176.810 176.600 0.014 0.000 1.070 456 K CA 0.397 56.686 56.287 0.004 0.000 0.998 456 K CB 0.568 33.056 32.500 -0.021 0.000 0.911 456 K HN 0.147 nan 8.250 nan 0.000 0.533 457 S N -0.897 114.825 115.700 0.036 0.000 2.758 457 S HA 0.204 4.674 4.470 0.000 0.000 0.292 457 S C 0.684 175.319 174.600 0.057 0.000 1.131 457 S CA -0.119 58.110 58.200 0.048 0.000 0.997 457 S CB 1.482 64.725 63.200 0.073 0.000 1.111 457 S HN 0.168 nan 8.310 nan 0.000 0.552 458 T N -2.820 111.762 114.554 0.046 0.000 3.130 458 T HA 0.258 4.608 4.350 0.000 0.000 0.288 458 T C -0.342 174.372 174.700 0.023 0.000 0.936 458 T CA -0.279 61.840 62.100 0.032 0.000 0.897 458 T CB -0.447 68.432 68.868 0.018 0.000 1.178 458 T HN 0.681 nan 8.240 nan 0.000 0.543 459 E N 2.023 122.244 120.200 0.034 0.000 2.408 459 E HA 0.486 4.836 4.350 0.000 0.000 0.259 459 E C 0.172 176.770 176.600 -0.003 0.000 1.110 459 E CA -0.627 55.783 56.400 0.017 0.000 0.929 459 E CB 0.299 30.017 29.700 0.031 0.000 0.971 459 E HN 0.379 nan 8.360 nan 0.000 0.438 460 L N 1.101 122.305 121.223 -0.030 0.000 2.476 460 L HA 0.043 4.383 4.340 0.000 0.000 0.264 460 L C 0.902 177.731 176.870 -0.068 0.000 1.224 460 L CA -0.028 54.773 54.840 -0.065 0.000 0.821 460 L CB 0.090 42.089 42.059 -0.101 0.000 1.101 460 L HN 0.579 nan 8.230 nan 0.000 0.488 461 L N 1.881 123.045 121.223 -0.097 0.000 2.966 461 L HA 0.359 4.699 4.340 0.000 0.000 0.262 461 L C 0.259 177.076 176.870 -0.090 0.000 1.165 461 L CA 0.004 54.768 54.840 -0.127 0.000 0.978 461 L CB 0.391 42.323 42.059 -0.211 0.000 1.337 461 L HN 0.443 nan 8.230 nan 0.000 0.563 462 I N 0.359 120.887 120.570 -0.071 0.000 2.498 462 I HA 0.301 4.471 4.170 0.000 0.000 0.301 462 I C 0.292 176.401 176.117 -0.013 0.000 0.984 462 I CA -0.836 60.450 61.300 -0.022 0.000 1.204 462 I CB 1.285 39.288 38.000 0.004 0.000 1.362 462 I HN -0.020 nan 8.210 nan 0.000 0.471 463 R N 4.896 125.412 120.500 0.027 0.000 2.370 463 R HA 0.093 4.434 4.340 0.000 0.000 0.309 463 R C 0.944 177.282 176.300 0.063 0.000 1.059 463 R CA -0.253 55.866 56.100 0.032 0.000 0.981 463 R CB 0.514 30.835 30.300 0.035 0.000 0.972 463 R HN 0.532 nan 8.270 nan 0.000 0.437 464 K N 2.510 122.934 120.400 0.040 0.000 1.988 464 K HA -0.243 4.077 4.320 0.000 0.000 0.221 464 K C 1.841 178.502 176.600 0.102 0.000 1.053 464 K CA 1.235 57.559 56.287 0.062 0.000 0.959 464 K CB -0.646 31.872 32.500 0.031 0.000 0.728 464 K HN 0.326 nan 8.250 nan 0.000 0.447 465 L N 1.983 123.242 121.223 0.061 0.000 1.991 465 L HA -0.199 4.141 4.340 0.000 0.000 0.221 465 L C -0.900 175.999 176.870 0.049 0.000 1.079 465 L CA 2.240 57.108 54.840 0.046 0.000 0.778 465 L CB -1.601 40.475 42.059 0.028 0.000 0.893 465 L HN 0.137 nan 8.230 nan 0.000 0.437 466 P HA -0.241 nan 4.420 nan 0.000 0.216 466 P C 1.693 179.021 177.300 0.046 0.000 1.157 466 P CA 1.717 64.843 63.100 0.043 0.000 0.880 466 P CB -0.259 31.474 31.700 0.056 0.000 0.791 467 F N 0.558 120.488 119.950 -0.033 0.000 2.046 467 F HA -0.247 4.280 4.527 0.000 0.000 0.297 467 F C 2.601 178.355 175.800 -0.077 0.000 1.123 467 F CA 1.922 59.895 58.000 -0.045 0.000 1.199 467 F CB -1.030 37.949 39.000 -0.037 0.000 0.972 467 F HN -0.149 nan 8.300 nan 0.000 0.474 468 Q N 0.225 120.064 119.800 0.066 0.000 2.173 468 Q HA -0.259 4.082 4.340 0.000 0.000 0.208 468 Q C 2.341 178.232 176.000 -0.182 0.000 0.989 468 Q CA 2.114 57.875 55.803 -0.070 0.000 0.872 468 Q CB -0.253 28.487 28.738 0.004 0.000 0.909 468 Q HN 0.385 nan 8.270 nan 0.000 0.420 469 R N -0.631 119.793 120.500 -0.125 0.000 2.090 469 R HA -0.102 4.238 4.340 0.000 0.000 0.228 469 R C 2.195 178.387 176.300 -0.180 0.000 1.110 469 R CA 1.040 57.067 56.100 -0.123 0.000 0.973 469 R CB -0.249 30.010 30.300 -0.069 0.000 0.869 469 R HN 0.300 nan 8.270 nan 0.000 0.440 470 L N 0.641 121.714 121.223 -0.249 0.000 2.027 470 L HA -0.138 4.202 4.340 0.000 0.000 0.206 470 L C 2.052 178.714 176.870 -0.346 0.000 1.074 470 L CA 1.564 56.231 54.840 -0.289 0.000 0.745 470 L CB -0.565 41.275 42.059 -0.364 0.000 0.898 470 L HN -0.117 nan 8.230 nan 0.000 0.433 471 V N 0.279 119.881 119.914 -0.519 0.000 2.214 471 V HA -0.382 3.738 4.120 0.000 0.000 0.247 471 V C 2.685 178.546 176.094 -0.388 0.000 1.051 471 V CA 2.467 64.456 62.300 -0.518 0.000 1.003 471 V CB -0.761 30.639 31.823 -0.705 0.000 0.635 471 V HN 0.462 nan 8.190 nan 0.000 0.447 472 R N -0.385 119.868 120.500 -0.412 0.000 2.117 472 R HA -0.224 4.116 4.340 0.000 0.000 0.243 472 R C 2.406 178.656 176.300 -0.083 0.000 1.143 472 R CA 1.786 57.761 56.100 -0.209 0.000 0.968 472 R CB -0.417 29.793 30.300 -0.149 0.000 0.863 472 R HN 0.655 nan 8.270 nan 0.000 0.444 473 E N 1.052 121.183 120.200 -0.115 0.000 2.031 473 E HA -0.204 4.146 4.350 0.000 0.000 0.193 473 E C 1.982 178.544 176.600 -0.063 0.000 0.994 473 E CA 1.374 57.726 56.400 -0.080 0.000 0.800 473 E CB -0.015 29.629 29.700 -0.094 0.000 0.752 473 E HN 0.307 nan 8.360 nan 0.000 0.447 474 I N 0.992 121.524 120.570 -0.063 0.000 2.179 474 I HA -0.257 3.913 4.170 0.000 0.000 0.242 474 I C 2.724 178.901 176.117 0.100 0.000 1.088 474 I CA 1.009 62.304 61.300 -0.009 0.000 1.357 474 I CB -0.516 37.502 38.000 0.031 0.000 1.051 474 I HN 0.129 nan 8.210 nan 0.000 0.409 475 A N 0.306 123.236 122.820 0.183 0.000 1.958 475 A HA -0.347 3.973 4.320 0.000 0.000 0.221 475 A C 2.230 179.971 177.584 0.262 0.000 1.178 475 A CA 2.298 54.551 52.037 0.359 0.000 0.642 475 A CB -0.749 18.538 19.000 0.479 0.000 0.816 475 A HN 0.450 nan 8.150 nan 0.000 0.453 476 Q N 0.238 120.107 119.800 0.114 0.000 2.014 476 Q HA -0.234 4.106 4.340 0.000 0.000 0.207 476 Q C 1.334 177.319 176.000 -0.025 0.000 0.993 476 Q CA 2.406 58.238 55.803 0.049 0.000 0.850 476 Q CB -0.649 28.091 28.738 0.003 0.000 0.916 476 Q HN 0.669 nan 8.270 nan 0.000 0.417 477 D N -1.318 118.982 120.400 -0.167 0.000 2.362 477 D HA -0.165 4.475 4.640 0.000 0.000 0.215 477 D C 0.752 176.794 176.300 -0.430 0.000 0.978 477 D CA 1.047 54.837 54.000 -0.349 0.000 0.921 477 D CB -0.028 40.455 40.800 -0.528 0.000 0.895 477 D HN 0.349 nan 8.370 nan 0.000 0.494 478 F N -0.845 119.112 119.950 0.012 0.000 2.514 478 F HA 0.272 4.799 4.527 0.000 0.000 0.281 478 F C 1.174 176.978 175.800 0.006 0.000 1.060 478 F CA -0.091 57.914 58.000 0.008 0.000 1.397 478 F CB 0.613 39.620 39.000 0.011 0.000 1.129 478 F HN -0.346 nan 8.300 nan 0.000 0.620 479 K N 1.298 121.818 120.400 0.201 0.000 2.581 479 K HA 0.252 4.573 4.320 0.000 0.000 0.249 479 K C -0.807 175.841 176.600 0.079 0.000 0.966 479 K CA -0.172 56.180 56.287 0.109 0.000 0.811 479 K CB 1.652 34.203 32.500 0.086 0.000 1.223 479 K HN 0.134 nan 8.250 nan 0.000 0.438 480 T N -0.155 114.428 114.554 0.048 0.000 2.882 480 T HA 0.179 4.529 4.350 0.000 0.000 0.287 480 T C 0.199 174.920 174.700 0.035 0.000 1.014 480 T CA -0.239 61.883 62.100 0.037 0.000 1.049 480 T CB 0.693 69.572 68.868 0.020 0.000 1.001 480 T HN 0.659 nan 8.240 nan 0.000 0.525 481 D N 0.067 120.489 120.400 0.037 0.000 2.812 481 D HA -0.149 4.491 4.640 0.000 0.000 0.237 481 D C -0.769 175.552 176.300 0.035 0.000 1.162 481 D CA 0.419 54.440 54.000 0.034 0.000 0.740 481 D CB -1.349 39.464 40.800 0.020 0.000 1.000 481 D HN 0.637 nan 8.370 nan 0.000 0.416 482 L N 0.934 122.193 121.223 0.061 0.000 2.358 482 L HA 0.631 4.971 4.340 0.000 0.000 0.268 482 L C 0.899 177.809 176.870 0.067 0.000 1.032 482 L CA -1.007 53.858 54.840 0.040 0.000 0.805 482 L CB 1.560 43.654 42.059 0.059 0.000 1.253 482 L HN 0.074 nan 8.230 nan 0.000 0.452 483 R N 1.224 121.718 120.500 -0.011 0.000 2.473 483 R HA 0.402 4.742 4.340 0.000 0.000 0.303 483 R C -1.561 174.720 176.300 -0.033 0.000 1.002 483 R CA -0.530 55.592 56.100 0.037 0.000 0.884 483 R CB 1.487 31.794 30.300 0.011 0.000 1.173 483 R HN 0.264 nan 8.270 nan 0.000 0.464 484 F N 1.847 121.807 119.950 0.017 0.000 2.385 484 F HA 0.254 4.781 4.527 0.000 0.000 0.336 484 F C 1.210 177.024 175.800 0.022 0.000 1.100 484 F CA -0.077 57.936 58.000 0.021 0.000 1.116 484 F CB 1.193 40.210 39.000 0.028 0.000 1.166 484 F HN 0.231 nan 8.300 nan 0.000 0.511 485 Q N 0.646 120.539 119.800 0.153 0.000 2.396 485 Q HA 0.111 4.451 4.340 0.000 0.000 0.221 485 Q C 1.209 177.293 176.000 0.140 0.000 1.025 485 Q CA -0.199 55.667 55.803 0.105 0.000 0.946 485 Q CB 0.969 29.743 28.738 0.060 0.000 1.224 485 Q HN 0.771 nan 8.270 nan 0.000 0.539 486 S N 0.423 116.180 115.700 0.094 0.000 2.348 486 S HA -0.171 4.299 4.470 0.000 0.000 0.221 486 S C 1.893 176.546 174.600 0.089 0.000 1.033 486 S CA 1.950 60.201 58.200 0.085 0.000 1.010 486 S CB -0.284 62.950 63.200 0.057 0.000 0.891 486 S HN 0.714 nan 8.310 nan 0.000 0.442 487 S N 1.970 117.715 115.700 0.074 0.000 2.368 487 S HA 0.031 4.501 4.470 0.000 0.000 0.225 487 S C 2.112 176.768 174.600 0.093 0.000 1.030 487 S CA 1.090 59.330 58.200 0.066 0.000 0.999 487 S CB -1.046 62.182 63.200 0.046 0.000 0.844 487 S HN 0.692 nan 8.310 nan 0.000 0.459 488 A N 0.929 123.824 122.820 0.125 0.000 2.125 488 A HA 0.127 4.447 4.320 0.000 0.000 0.219 488 A C 2.183 179.916 177.584 0.249 0.000 1.156 488 A CA 1.373 53.514 52.037 0.174 0.000 0.671 488 A CB -0.693 18.416 19.000 0.181 0.000 0.794 488 A HN 0.470 nan 8.150 nan 0.000 0.459 489 V N -1.131 118.915 119.914 0.219 0.000 2.685 489 V HA -0.108 4.013 4.120 0.000 0.000 0.244 489 V C 2.463 178.649 176.094 0.154 0.000 1.054 489 V CA 1.223 63.644 62.300 0.201 0.000 1.076 489 V CB -0.498 31.410 31.823 0.142 0.000 0.725 489 V HN 0.411 nan 8.190 nan 0.000 0.467 490 M N 0.868 120.521 119.600 0.088 0.000 2.059 490 M HA -0.104 4.376 4.480 0.000 0.000 0.259 490 M C 2.474 178.782 176.300 0.013 0.000 1.072 490 M CA 2.314 57.626 55.300 0.021 0.000 1.117 490 M CB -1.647 30.963 32.600 0.018 0.000 1.320 490 M HN 0.362 nan 8.290 nan 0.000 0.408 491 A N -0.008 122.841 122.820 0.049 0.000 1.892 491 A HA -0.198 4.122 4.320 0.000 0.000 0.218 491 A C 2.269 179.892 177.584 0.065 0.000 1.188 491 A CA 1.658 53.723 52.037 0.047 0.000 0.631 491 A CB -1.043 17.992 19.000 0.058 0.000 0.822 491 A HN 0.397 nan 8.150 nan 0.000 0.447 492 L N -0.433 120.869 121.223 0.131 0.000 2.012 492 L HA -0.243 4.098 4.340 0.000 0.000 0.210 492 L C 2.732 179.713 176.870 0.186 0.000 1.073 492 L CA 2.563 57.524 54.840 0.203 0.000 0.748 492 L CB -0.743 41.498 42.059 0.303 0.000 0.891 492 L HN 0.653 nan 8.230 nan 0.000 0.431 493 Q N -1.140 118.640 119.800 -0.034 0.000 2.079 493 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 493 Q C 2.068 177.885 176.000 -0.306 0.000 0.974 493 Q CA 1.372 56.766 55.803 -0.681 0.000 0.840 493 Q CB -0.008 28.003 28.738 -1.211 0.000 0.898 493 Q HN 0.458 nan 8.270 nan 0.000 0.430 494 E N 0.273 120.377 120.200 -0.160 0.000 2.070 494 E HA -0.235 4.115 4.350 0.000 0.000 0.197 494 E C 1.869 178.455 176.600 -0.024 0.000 1.004 494 E CA 1.235 57.587 56.400 -0.081 0.000 0.805 494 E CB -0.246 29.430 29.700 -0.040 0.000 0.744 494 E HN 0.486 nan 8.360 nan 0.000 0.451 495 A N 1.104 123.929 122.820 0.008 0.000 1.858 495 A HA -0.183 4.137 4.320 0.000 0.000 0.216 495 A C 2.540 180.175 177.584 0.085 0.000 1.190 495 A CA 2.016 54.081 52.037 0.047 0.000 0.617 495 A CB -0.719 18.310 19.000 0.049 0.000 0.827 495 A HN 0.199 nan 8.150 nan 0.000 0.443 496 S N -0.252 115.502 115.700 0.089 0.000 2.359 496 S HA -0.229 4.241 4.470 0.000 0.000 0.223 496 S C 1.903 176.597 174.600 0.156 0.000 1.039 496 S CA 1.770 60.061 58.200 0.151 0.000 1.042 496 S CB -0.422 62.915 63.200 0.229 0.000 0.915 496 S HN 0.679 nan 8.310 nan 0.000 0.439 497 E N 0.905 121.131 120.200 0.043 0.000 2.077 497 E HA -0.110 4.240 4.350 0.000 0.000 0.193 497 E C 2.391 179.022 176.600 0.053 0.000 0.989 497 E CA 0.978 57.397 56.400 0.031 0.000 0.800 497 E CB -0.264 29.408 29.700 -0.047 0.000 0.746 497 E HN 0.514 nan 8.360 nan 0.000 0.452 498 A N 0.763 123.613 122.820 0.050 0.000 1.933 498 A HA -0.222 4.098 4.320 0.000 0.000 0.218 498 A C 2.007 179.628 177.584 0.062 0.000 1.175 498 A CA 1.424 53.490 52.037 0.048 0.000 0.628 498 A CB -0.716 18.312 19.000 0.046 0.000 0.814 498 A HN 0.429 nan 8.150 nan 0.000 0.444 499 Y N 0.541 120.835 120.300 -0.010 0.000 2.089 499 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 499 Y C 1.953 177.822 175.900 -0.052 0.000 1.139 499 Y CA 1.975 60.061 58.100 -0.024 0.000 1.123 499 Y CB -0.469 37.981 38.460 -0.017 0.000 0.980 499 Y HN 0.199 nan 8.280 nan 0.000 0.493 500 L N -0.869 120.281 121.223 -0.122 0.000 2.017 500 L HA -0.233 4.107 4.340 0.000 0.000 0.208 500 L C 2.423 179.176 176.870 -0.195 0.000 1.073 500 L CA 1.277 55.941 54.840 -0.294 0.000 0.745 500 L CB -0.878 41.161 42.059 -0.033 0.000 0.894 500 L HN 0.148 nan 8.230 nan 0.000 0.432 501 V N 0.336 120.252 119.914 0.002 0.000 2.392 501 V HA -0.260 3.860 4.120 0.000 0.000 0.249 501 V C 2.566 178.667 176.094 0.011 0.000 1.059 501 V CA 2.074 64.425 62.300 0.084 0.000 1.051 501 V CB -1.242 30.615 31.823 0.057 0.000 0.658 501 V HN 0.602 nan 8.190 nan 0.000 0.455 502 G N -0.322 108.422 108.800 -0.094 0.000 2.404 502 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 502 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 502 G C 1.543 176.334 174.900 -0.182 0.000 1.174 502 G CA 0.934 45.966 45.100 -0.113 0.000 0.780 502 G HN 0.447 nan 8.290 nan 0.000 0.537 503 L N -0.131 120.860 121.223 -0.387 0.000 2.127 503 L HA 0.102 4.442 4.340 0.000 0.000 0.211 503 L C 2.454 179.145 176.870 -0.299 0.000 1.089 503 L CA 1.492 56.066 54.840 -0.443 0.000 0.757 503 L CB -0.645 40.967 42.059 -0.746 0.000 0.899 503 L HN 0.262 nan 8.230 nan 0.000 0.434 504 F N -0.238 119.633 119.950 -0.133 0.000 2.259 504 F HA -0.142 4.386 4.527 0.000 0.000 0.298 504 F C 2.364 178.129 175.800 -0.059 0.000 1.088 504 F CA 0.988 58.941 58.000 -0.078 0.000 1.358 504 F CB -0.025 38.937 39.000 -0.063 0.000 1.040 504 F HN 0.172 nan 8.300 nan 0.000 0.505 505 E N 0.244 120.504 120.200 0.100 0.000 2.051 505 E HA -0.208 4.142 4.350 0.000 0.000 0.192 505 E C 1.659 178.276 176.600 0.028 0.000 0.991 505 E CA 1.459 57.892 56.400 0.054 0.000 0.799 505 E CB -0.089 29.624 29.700 0.022 0.000 0.748 505 E HN 0.298 nan 8.360 nan 0.000 0.449 506 D N -0.231 120.164 120.400 -0.009 0.000 2.144 506 D HA -0.098 4.542 4.640 0.000 0.000 0.200 506 D C 1.920 178.219 176.300 -0.001 0.000 0.978 506 D CA 1.190 55.178 54.000 -0.020 0.000 0.833 506 D CB -0.409 40.359 40.800 -0.053 0.000 0.961 506 D HN 0.102 nan 8.370 nan 0.000 0.470 507 T N 0.601 115.163 114.554 0.013 0.000 2.788 507 T HA -0.154 4.196 4.350 0.000 0.000 0.268 507 T C 1.748 176.491 174.700 0.072 0.000 1.044 507 T CA 1.200 63.328 62.100 0.047 0.000 1.139 507 T CB -0.269 68.654 68.868 0.092 0.000 0.867 507 T HN 0.070 nan 8.240 nan 0.000 0.454 508 N N 0.865 119.615 118.700 0.084 0.000 2.120 508 N HA 0.019 4.759 4.740 0.000 0.000 0.188 508 N C 1.688 177.229 175.510 0.053 0.000 1.024 508 N CA 0.896 53.986 53.050 0.066 0.000 0.852 508 N CB -0.433 38.089 38.487 0.058 0.000 1.003 508 N HN 0.316 nan 8.380 nan 0.000 0.424 509 L N -0.573 120.676 121.223 0.043 0.000 2.083 509 L HA -0.208 4.132 4.340 0.000 0.000 0.209 509 L C 2.228 179.137 176.870 0.064 0.000 1.083 509 L CA 0.822 55.688 54.840 0.042 0.000 0.752 509 L CB -0.394 41.675 42.059 0.016 0.000 0.899 509 L HN 0.338 nan 8.230 nan 0.000 0.433 510 C N -0.727 118.603 119.300 0.049 0.000 2.432 510 C HA -0.037 4.423 4.460 0.000 0.000 0.280 510 C C 3.034 178.085 174.990 0.102 0.000 1.353 510 C CA 0.521 59.580 59.018 0.067 0.000 1.766 510 C CB -1.013 26.747 27.740 0.032 0.000 1.924 510 C HN 0.600 nan 8.230 nan 0.000 0.509 511 A N 0.825 123.691 122.820 0.077 0.000 1.854 511 A HA -0.015 4.305 4.320 0.000 0.000 0.214 511 A C 1.998 179.620 177.584 0.063 0.000 1.192 511 A CA 1.216 53.291 52.037 0.064 0.000 0.611 511 A CB -0.551 18.479 19.000 0.050 0.000 0.832 511 A HN 0.527 nan 8.150 nan 0.000 0.442 512 I N -0.828 119.781 120.570 0.065 0.000 2.264 512 I HA -0.297 3.873 4.170 0.000 0.000 0.248 512 I C 2.479 178.636 176.117 0.066 0.000 1.111 512 I CA 1.952 63.284 61.300 0.053 0.000 1.382 512 I CB -0.616 37.415 38.000 0.052 0.000 1.060 512 I HN 0.524 nan 8.210 nan 0.000 0.418 513 H N 1.384 120.459 119.070 0.008 0.000 2.421 513 H HA -0.049 4.507 4.556 0.000 0.000 0.298 513 H C 1.803 177.135 175.328 0.006 0.000 1.087 513 H CA 1.460 57.512 56.048 0.007 0.000 1.330 513 H CB 0.119 29.885 29.762 0.007 0.000 1.388 513 H HN 0.311 nan 8.280 nan 0.000 0.526 514 A N 0.038 122.863 122.820 0.009 0.000 2.476 514 A HA 0.189 4.509 4.320 0.000 0.000 0.263 514 A C 0.613 178.173 177.584 -0.040 0.000 1.342 514 A CA 0.062 52.078 52.037 -0.035 0.000 0.926 514 A CB -0.152 18.864 19.000 0.027 0.000 1.019 514 A HN 0.380 nan 8.150 nan 0.000 0.515 515 K N -0.948 119.421 120.400 -0.051 0.000 3.426 515 K HA -0.188 4.132 4.320 0.000 0.000 0.315 515 K C 0.225 176.817 176.600 -0.013 0.000 1.293 515 K CA 1.349 57.615 56.287 -0.035 0.000 0.955 515 K CB -1.460 31.015 32.500 -0.041 0.000 1.238 515 K HN 0.765 nan 8.250 nan 0.000 0.441 516 R N -0.263 120.236 120.500 -0.000 0.000 2.719 516 R HA 0.537 4.877 4.340 0.000 0.000 0.233 516 R C 1.402 177.708 176.300 0.011 0.000 1.257 516 R CA 0.123 56.227 56.100 0.007 0.000 1.109 516 R CB 0.791 31.099 30.300 0.014 0.000 1.447 516 R HN 0.033 nan 8.270 nan 0.000 0.537 517 V N -3.897 116.024 119.914 0.010 0.000 3.699 517 V HA 0.222 4.342 4.120 0.000 0.000 0.323 517 V C -0.578 175.520 176.094 0.007 0.000 1.574 517 V CA -0.376 61.929 62.300 0.009 0.000 1.240 517 V CB 0.950 32.775 31.823 0.003 0.000 1.014 517 V HN 0.599 nan 8.190 nan 0.000 0.469 518 T N 4.440 119.000 114.554 0.011 0.000 2.772 518 T HA 0.696 5.047 4.350 0.000 0.000 0.288 518 T C -0.044 174.669 174.700 0.021 0.000 0.994 518 T CA -0.133 61.972 62.100 0.009 0.000 0.951 518 T CB 1.621 70.495 68.868 0.009 0.000 0.933 518 T HN 0.590 nan 8.240 nan 0.000 0.447 519 I N 1.535 122.120 120.570 0.025 0.000 2.471 519 I HA 0.513 4.683 4.170 0.000 0.000 0.286 519 I C -0.136 176.015 176.117 0.055 0.000 1.079 519 I CA -0.448 60.883 61.300 0.052 0.000 1.398 519 I CB 0.299 38.350 38.000 0.084 0.000 1.403 519 I HN 0.444 nan 8.210 nan 0.000 0.530 520 M N 6.372 126.005 119.600 0.055 0.000 2.654 520 M HA 0.423 4.903 4.480 0.000 0.000 0.310 520 M C -1.721 174.613 176.300 0.057 0.000 1.211 520 M CA -1.596 53.733 55.300 0.050 0.000 0.947 520 M CB 1.488 34.110 32.600 0.037 0.000 1.647 520 M HN 0.273 nan 8.290 nan 0.000 0.481 521 P HA -0.234 nan 4.420 nan 0.000 0.216 521 P C 0.805 178.126 177.300 0.036 0.000 1.154 521 P CA 1.543 64.671 63.100 0.046 0.000 0.865 521 P CB -0.101 31.622 31.700 0.038 0.000 0.789 522 K N -0.932 119.487 120.400 0.032 0.000 2.362 522 K HA -0.126 4.194 4.320 0.000 0.000 0.200 522 K C 1.111 177.728 176.600 0.028 0.000 1.046 522 K CA 1.414 57.717 56.287 0.027 0.000 0.952 522 K CB -0.542 31.974 32.500 0.026 0.000 0.753 522 K HN 0.092 nan 8.250 nan 0.000 0.466 523 D N 1.505 121.927 120.400 0.036 0.000 2.149 523 D HA -0.030 4.610 4.640 0.000 0.000 0.201 523 D C 2.033 178.345 176.300 0.020 0.000 0.972 523 D CA 0.931 54.953 54.000 0.037 0.000 0.835 523 D CB 0.013 40.845 40.800 0.053 0.000 0.966 523 D HN 0.307 nan 8.370 nan 0.000 0.476 524 I N 0.836 121.417 120.570 0.018 0.000 2.315 524 I HA -0.258 3.912 4.170 0.000 0.000 0.248 524 I C 2.402 178.510 176.117 -0.015 0.000 1.117 524 I CA 0.947 62.237 61.300 -0.015 0.000 1.404 524 I CB -0.163 37.825 38.000 -0.019 0.000 1.071 524 I HN -0.069 nan 8.210 nan 0.000 0.419 525 Q N 0.404 120.205 119.800 0.001 0.000 1.993 525 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 525 Q C 2.239 178.238 176.000 -0.001 0.000 0.984 525 Q CA 1.639 57.444 55.803 0.003 0.000 0.837 525 Q CB -0.338 28.406 28.738 0.010 0.000 0.902 525 Q HN 0.308 nan 8.270 nan 0.000 0.423 526 L N 0.788 122.012 121.223 0.002 0.000 1.990 526 L HA -0.231 4.109 4.340 0.000 0.000 0.213 526 L C 2.133 178.994 176.870 -0.015 0.000 1.072 526 L CA 2.408 57.245 54.840 -0.004 0.000 0.755 526 L CB -1.209 40.850 42.059 0.000 0.000 0.889 526 L HN 0.222 nan 8.230 nan 0.000 0.432 527 A N -0.414 122.393 122.820 -0.020 0.000 1.873 527 A HA -0.287 4.033 4.320 0.000 0.000 0.218 527 A C 2.439 180.004 177.584 -0.031 0.000 1.193 527 A CA 2.319 54.336 52.037 -0.034 0.000 0.629 527 A CB -0.650 18.322 19.000 -0.046 0.000 0.826 527 A HN 0.564 nan 8.150 nan 0.000 0.447 528 R N -1.519 118.966 120.500 -0.025 0.000 2.115 528 R HA -0.072 4.268 4.340 0.000 0.000 0.230 528 R C 2.480 178.780 176.300 -0.000 0.000 1.111 528 R CA 1.345 57.440 56.100 -0.007 0.000 0.976 528 R CB -0.239 30.064 30.300 0.005 0.000 0.870 528 R HN 0.530 nan 8.270 nan 0.000 0.445 529 R N 1.253 121.751 120.500 -0.003 0.000 2.070 529 R HA -0.076 4.264 4.340 0.000 0.000 0.233 529 R C 2.024 178.321 176.300 -0.006 0.000 1.137 529 R CA 1.513 57.612 56.100 -0.002 0.000 0.945 529 R CB -0.416 29.883 30.300 -0.002 0.000 0.845 529 R HN 0.135 nan 8.270 nan 0.000 0.430 530 I N 0.313 120.876 120.570 -0.013 0.000 2.454 530 I HA -0.258 3.913 4.170 0.000 0.000 0.254 530 I C 2.285 178.394 176.117 -0.013 0.000 1.156 530 I CA 1.177 62.467 61.300 -0.017 0.000 1.433 530 I CB -0.154 37.827 38.000 -0.031 0.000 1.082 530 I HN 0.217 nan 8.210 nan 0.000 0.432 531 R N 0.275 120.770 120.500 -0.010 0.000 2.115 531 R HA -0.062 4.278 4.340 0.000 0.000 0.230 531 R C 1.679 177.983 176.300 0.006 0.000 1.111 531 R CA 1.181 57.280 56.100 -0.002 0.000 0.976 531 R CB -0.161 30.141 30.300 0.004 0.000 0.870 531 R HN 0.538 nan 8.270 nan 0.000 0.445 532 G N -0.251 108.554 108.800 0.007 0.000 2.211 532 G HA2 -0.231 3.729 3.960 0.000 0.000 0.201 532 G HA3 -0.231 3.729 3.960 0.000 0.000 0.201 532 G C 0.616 175.524 174.900 0.014 0.000 0.997 532 G CA 0.238 45.343 45.100 0.008 0.000 0.652 532 G HN 0.353 nan 8.290 nan 0.000 0.500 533 E N 0.724 120.937 120.200 0.022 0.000 2.006 533 E HA 0.000 4.350 4.350 0.000 0.000 0.192 533 E C 1.379 177.992 176.600 0.020 0.000 0.993 533 E CA 0.654 57.071 56.400 0.030 0.000 0.808 533 E CB -0.234 29.501 29.700 0.058 0.000 0.764 533 E HN 0.709 nan 8.360 nan 0.000 0.449 534 R N 0.463 120.974 120.500 0.019 0.000 2.590 534 R HA -0.187 4.154 4.340 0.000 0.000 0.245 534 R C -0.738 175.570 176.300 0.013 0.000 0.853 534 R CA 0.259 56.367 56.100 0.013 0.000 0.659 534 R CB -1.842 28.463 30.300 0.008 0.000 1.580 534 R HN 0.128 nan 8.270 nan 0.000 0.531 535 A N 0.000 122.829 122.820 0.015 0.000 2.254 535 A HA 0.000 4.320 4.320 0.000 0.000 0.244 535 A CA 0.000 52.045 52.037 0.013 0.000 0.836 535 A CB 0.000 19.007 19.000 0.012 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486