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 1p3g_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT 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 0.000 177.304 177.300 0.007 0.000 1.155 438 P CA 0.000 63.105 63.100 0.009 0.000 0.800 438 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 439 H N 2.712 121.733 119.070 -0.081 0.000 2.505 439 H HA 0.694 5.250 4.556 -0.001 0.000 0.355 439 H C -0.794 174.444 175.328 -0.149 0.000 1.179 439 H CA 0.097 56.066 56.048 -0.132 0.000 1.343 439 H CB 2.052 31.710 29.762 -0.173 0.000 1.501 439 H HN 0.527 nan 8.280 nan 0.000 0.569 440 R N 3.737 123.562 120.500 -1.124 0.000 2.563 440 R HA 0.143 4.483 4.340 -0.001 0.000 0.262 440 R C -1.770 174.082 176.300 -0.747 0.000 1.128 440 R CA -0.538 55.175 56.100 -0.645 0.000 0.969 440 R CB 1.101 31.241 30.300 -0.267 0.000 1.251 440 R HN 0.587 nan 8.270 nan 0.000 0.442 441 Y N 2.756 122.940 120.300 -0.193 0.000 2.299 441 Y HA 0.345 4.895 4.550 -0.001 0.000 0.326 441 Y C 1.033 176.896 175.900 -0.062 0.000 1.164 441 Y CA -0.391 57.668 58.100 -0.069 0.000 1.234 441 Y CB 1.054 39.547 38.460 0.056 0.000 1.219 441 Y HN 0.265 nan 8.280 nan 0.000 0.497 442 R N 3.123 123.703 120.500 0.134 0.000 2.774 442 R HA 0.137 4.476 4.340 -0.001 0.000 0.269 442 R C -2.458 173.880 176.300 0.063 0.000 1.068 442 R CA -1.676 54.460 56.100 0.061 0.000 1.180 442 R CB -0.275 30.050 30.300 0.042 0.000 1.077 442 R HN 0.374 nan 8.270 nan 0.000 0.513 443 P HA -0.019 nan 4.420 nan 0.000 0.261 443 P C 0.487 177.798 177.300 0.018 0.000 1.203 443 P CA 0.993 64.107 63.100 0.024 0.000 0.767 443 P CB 0.438 32.146 31.700 0.014 0.000 0.785 444 G N 2.620 111.427 108.800 0.013 0.000 2.254 444 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.225 444 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.225 444 G C 1.326 176.218 174.900 -0.013 0.000 1.003 444 G CA 0.424 45.524 45.100 -0.000 0.000 0.622 444 G HN 0.431 nan 8.290 nan 0.000 0.507 445 T N 0.830 115.379 114.554 -0.008 0.000 2.867 445 T HA 0.024 4.374 4.350 -0.001 0.000 0.268 445 T C 2.466 177.092 174.700 -0.122 0.000 1.057 445 T CA 1.952 64.022 62.100 -0.051 0.000 1.136 445 T CB -0.064 68.794 68.868 -0.016 0.000 0.874 445 T HN 0.367 nan 8.240 nan 0.000 0.466 446 V N 1.174 121.032 119.914 -0.092 0.000 2.649 446 V HA 0.071 4.190 4.120 -0.001 0.000 0.248 446 V C 2.776 178.831 176.094 -0.065 0.000 1.054 446 V CA 1.074 63.307 62.300 -0.113 0.000 1.073 446 V CB -1.007 30.788 31.823 -0.048 0.000 0.699 446 V HN 0.450 nan 8.190 nan 0.000 0.463 447 A N 0.313 123.112 122.820 -0.035 0.000 1.877 447 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 447 A C 2.132 179.700 177.584 -0.026 0.000 1.186 447 A CA 1.822 53.847 52.037 -0.020 0.000 0.620 447 A CB -0.616 18.374 19.000 -0.017 0.000 0.822 447 A HN 0.395 nan 8.150 nan 0.000 0.443 448 L N -0.488 120.712 121.223 -0.039 0.000 2.079 448 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 448 L C 2.533 179.370 176.870 -0.056 0.000 1.081 448 L CA 2.121 56.937 54.840 -0.040 0.000 0.752 448 L CB -0.749 41.285 42.059 -0.042 0.000 0.896 448 L HN 0.459 nan 8.230 nan 0.000 0.433 449 R N -0.633 119.816 120.500 -0.085 0.000 2.096 449 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 449 R C 2.150 178.384 176.300 -0.110 0.000 1.127 449 R CA 1.404 57.437 56.100 -0.112 0.000 0.968 449 R CB -0.011 30.194 30.300 -0.159 0.000 0.861 449 R HN 0.455 nan 8.270 nan 0.000 0.440 450 E N 0.067 120.224 120.200 -0.071 0.000 2.072 450 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 450 E C 1.997 178.609 176.600 0.020 0.000 0.985 450 E CA 1.280 57.655 56.400 -0.042 0.000 0.801 450 E CB -0.051 29.711 29.700 0.103 0.000 0.750 450 E HN 0.370 nan 8.360 nan 0.000 0.452 451 I N 0.835 121.424 120.570 0.030 0.000 2.127 451 I HA -0.332 3.838 4.170 -0.001 0.000 0.241 451 I C 2.540 178.662 176.117 0.010 0.000 1.075 451 I CA 1.347 62.671 61.300 0.041 0.000 1.334 451 I CB -0.291 37.714 38.000 0.008 0.000 1.040 451 I HN 0.044 nan 8.210 nan 0.000 0.405 452 R N 0.162 120.641 120.500 -0.035 0.000 2.083 452 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 452 R C 2.481 178.731 176.300 -0.084 0.000 1.137 452 R CA 1.607 57.676 56.100 -0.052 0.000 0.951 452 R CB -0.376 29.887 30.300 -0.063 0.000 0.851 452 R HN 0.310 nan 8.270 nan 0.000 0.434 453 R N -0.009 120.391 120.500 -0.166 0.000 2.075 453 R HA -0.185 4.155 4.340 -0.001 0.000 0.230 453 R C 1.888 178.047 176.300 -0.235 0.000 1.140 453 R CA 1.947 57.882 56.100 -0.274 0.000 0.928 453 R CB -0.533 29.470 30.300 -0.496 0.000 0.834 453 R HN 0.304 nan 8.270 nan 0.000 0.429 454 Y N 0.783 121.064 120.300 -0.031 0.000 2.465 454 Y HA -0.159 4.391 4.550 -0.001 0.000 0.289 454 Y C 2.322 178.208 175.900 -0.023 0.000 1.150 454 Y CA 0.968 59.051 58.100 -0.028 0.000 1.293 454 Y CB 0.087 38.526 38.460 -0.035 0.000 0.977 454 Y HN 0.315 nan 8.280 nan 0.000 0.556 455 Q N -0.147 119.709 119.800 0.093 0.000 2.451 455 Q HA -0.062 4.277 4.340 -0.001 0.000 0.206 455 Q C 1.564 177.581 176.000 0.029 0.000 0.947 455 Q CA 0.552 56.389 55.803 0.056 0.000 0.937 455 Q CB 0.114 28.872 28.738 0.033 0.000 1.025 455 Q HN 0.521 nan 8.270 nan 0.000 0.511 456 K N 0.501 120.908 120.400 0.012 0.000 2.211 456 K HA 0.025 4.344 4.320 -0.001 0.000 0.201 456 K C 1.089 177.695 176.600 0.009 0.000 1.052 456 K CA 0.475 56.761 56.287 -0.003 0.000 0.973 456 K CB 0.447 32.930 32.500 -0.029 0.000 0.766 456 K HN 0.062 nan 8.250 nan 0.000 0.466 457 S N -0.172 115.545 115.700 0.028 0.000 2.713 457 S HA 0.187 4.656 4.470 -0.001 0.000 0.283 457 S C 0.804 175.435 174.600 0.052 0.000 1.161 457 S CA -0.393 57.832 58.200 0.041 0.000 0.999 457 S CB 1.544 64.779 63.200 0.057 0.000 1.039 457 S HN 0.219 nan 8.310 nan 0.000 0.548 458 T N -3.194 111.384 114.554 0.040 0.000 3.058 458 T HA 0.244 4.593 4.350 -0.001 0.000 0.278 458 T C -0.275 174.437 174.700 0.021 0.000 0.974 458 T CA -0.338 61.779 62.100 0.028 0.000 0.893 458 T CB -0.506 68.372 68.868 0.017 0.000 1.138 458 T HN 0.690 nan 8.240 nan 0.000 0.529 459 E N 2.320 122.538 120.200 0.031 0.000 2.437 459 E HA 0.394 4.743 4.350 -0.001 0.000 0.263 459 E C -0.131 176.468 176.600 -0.002 0.000 1.030 459 E CA -0.433 55.978 56.400 0.017 0.000 0.934 459 E CB 0.142 29.862 29.700 0.033 0.000 0.943 459 E HN 0.408 nan 8.360 nan 0.000 0.444 460 L N 2.316 123.522 121.223 -0.029 0.000 2.483 460 L HA -0.019 4.321 4.340 -0.001 0.000 0.276 460 L C 0.917 177.749 176.870 -0.063 0.000 1.213 460 L CA 0.016 54.817 54.840 -0.065 0.000 0.843 460 L CB 0.147 42.145 42.059 -0.102 0.000 1.107 460 L HN 0.600 nan 8.230 nan 0.000 0.487 461 L N 3.672 124.840 121.223 -0.091 0.000 2.640 461 L HA 0.297 4.636 4.340 -0.001 0.000 0.230 461 L C 0.334 177.150 176.870 -0.090 0.000 1.123 461 L CA 0.114 54.887 54.840 -0.112 0.000 0.900 461 L CB 0.093 42.039 42.059 -0.188 0.000 1.146 461 L HN 0.488 nan 8.230 nan 0.000 0.484 462 I N 0.112 120.631 120.570 -0.084 0.000 2.412 462 I HA 0.244 4.414 4.170 -0.001 0.000 0.296 462 I C 0.383 176.485 176.117 -0.025 0.000 0.987 462 I CA -0.707 60.566 61.300 -0.045 0.000 1.180 462 I CB 1.639 39.610 38.000 -0.048 0.000 1.340 462 I HN -0.007 nan 8.210 nan 0.000 0.455 463 R N 4.629 125.138 120.500 0.015 0.000 2.449 463 R HA 0.047 4.386 4.340 -0.001 0.000 0.296 463 R C 1.037 177.375 176.300 0.062 0.000 1.047 463 R CA 0.094 56.210 56.100 0.028 0.000 1.018 463 R CB 0.566 30.884 30.300 0.031 0.000 0.962 463 R HN 0.535 nan 8.270 nan 0.000 0.428 464 K N 2.115 122.545 120.400 0.050 0.000 2.001 464 K HA -0.256 4.063 4.320 -0.001 0.000 0.214 464 K C 1.821 178.489 176.600 0.112 0.000 1.050 464 K CA 1.591 57.930 56.287 0.087 0.000 0.934 464 K CB -0.286 32.245 32.500 0.050 0.000 0.718 464 K HN 0.380 nan 8.250 nan 0.000 0.443 465 L N 1.614 122.875 121.223 0.064 0.000 1.997 465 L HA -0.167 4.172 4.340 -0.001 0.000 0.216 465 L C -1.154 175.739 176.870 0.037 0.000 1.074 465 L CA 2.054 56.919 54.840 0.041 0.000 0.763 465 L CB -1.127 40.947 42.059 0.025 0.000 0.890 465 L HN 0.073 nan 8.230 nan 0.000 0.434 466 P HA -0.202 nan 4.420 nan 0.000 0.216 466 P C 1.681 179.004 177.300 0.039 0.000 1.150 466 P CA 1.438 64.560 63.100 0.037 0.000 0.837 466 P CB -0.260 31.471 31.700 0.052 0.000 0.786 467 F N 0.523 120.453 119.950 -0.034 0.000 2.134 467 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 467 F C 2.435 178.190 175.800 -0.075 0.000 1.097 467 F CA 1.599 59.573 58.000 -0.044 0.000 1.264 467 F CB -0.761 38.218 39.000 -0.035 0.000 1.001 467 F HN -0.130 nan 8.300 nan 0.000 0.479 468 Q N 0.025 119.789 119.800 -0.060 0.000 2.084 468 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 468 Q C 2.480 178.330 176.000 -0.251 0.000 0.978 468 Q CA 1.602 57.299 55.803 -0.177 0.000 0.844 468 Q CB -0.143 28.562 28.738 -0.055 0.000 0.898 468 Q HN 0.357 nan 8.270 nan 0.000 0.426 469 R N -0.132 120.271 120.500 -0.161 0.000 2.083 469 R HA -0.189 4.150 4.340 -0.001 0.000 0.237 469 R C 2.370 178.553 176.300 -0.195 0.000 1.137 469 R CA 1.400 57.414 56.100 -0.143 0.000 0.951 469 R CB -0.500 29.750 30.300 -0.085 0.000 0.851 469 R HN 0.271 nan 8.270 nan 0.000 0.434 470 L N 0.784 121.860 121.223 -0.245 0.000 2.012 470 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 470 L C 2.199 178.874 176.870 -0.325 0.000 1.073 470 L CA 1.544 56.227 54.840 -0.262 0.000 0.748 470 L CB -0.492 41.394 42.059 -0.288 0.000 0.891 470 L HN -0.080 nan 8.230 nan 0.000 0.431 471 V N -0.007 119.602 119.914 -0.509 0.000 2.231 471 V HA -0.364 3.755 4.120 -0.001 0.000 0.248 471 V C 2.715 178.595 176.094 -0.357 0.000 1.054 471 V CA 2.379 64.382 62.300 -0.495 0.000 1.015 471 V CB -0.664 30.748 31.823 -0.685 0.000 0.638 471 V HN 0.465 nan 8.190 nan 0.000 0.444 472 R N -0.324 119.947 120.500 -0.382 0.000 2.083 472 R HA -0.233 4.107 4.340 -0.001 0.000 0.237 472 R C 2.431 178.683 176.300 -0.081 0.000 1.137 472 R CA 1.943 57.926 56.100 -0.196 0.000 0.951 472 R CB -0.439 29.770 30.300 -0.150 0.000 0.851 472 R HN 0.699 nan 8.270 nan 0.000 0.434 473 E N 1.067 121.196 120.200 -0.118 0.000 2.051 473 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 473 E C 1.954 178.488 176.600 -0.109 0.000 0.991 473 E CA 1.254 57.596 56.400 -0.097 0.000 0.799 473 E CB -0.052 29.587 29.700 -0.102 0.000 0.748 473 E HN 0.325 nan 8.360 nan 0.000 0.449 474 I N 0.951 121.453 120.570 -0.114 0.000 2.286 474 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 474 I C 2.598 178.641 176.117 -0.124 0.000 1.115 474 I CA 0.969 62.199 61.300 -0.117 0.000 1.392 474 I CB -0.304 37.672 38.000 -0.040 0.000 1.065 474 I HN 0.202 nan 8.210 nan 0.000 0.418 475 A N 0.089 122.935 122.820 0.044 0.000 1.898 475 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 475 A C 2.214 179.837 177.584 0.065 0.000 1.181 475 A CA 1.657 53.822 52.037 0.215 0.000 0.620 475 A CB -0.627 18.623 19.000 0.417 0.000 0.819 475 A HN 0.390 nan 8.150 nan 0.000 0.442 476 Q N 0.418 120.220 119.800 0.003 0.000 2.308 476 Q HA -0.201 4.138 4.340 -0.001 0.000 0.209 476 Q C 0.721 176.651 176.000 -0.117 0.000 0.985 476 Q CA 1.941 57.728 55.803 -0.027 0.000 0.881 476 Q CB -0.435 28.283 28.738 -0.033 0.000 0.917 476 Q HN 0.639 nan 8.270 nan 0.000 0.443 477 D N -1.438 118.785 120.400 -0.296 0.000 2.347 477 D HA -0.052 4.588 4.640 -0.001 0.000 0.215 477 D C 0.666 176.698 176.300 -0.446 0.000 0.976 477 D CA 0.688 54.422 54.000 -0.443 0.000 0.884 477 D CB -0.007 40.375 40.800 -0.695 0.000 0.915 477 D HN 0.406 nan 8.370 nan 0.000 0.526 478 F N -0.081 119.875 119.950 0.010 0.000 2.653 478 F HA 0.266 4.792 4.527 -0.001 0.000 0.288 478 F C 1.037 176.836 175.800 -0.001 0.000 1.121 478 F CA -0.202 57.800 58.000 0.004 0.000 1.384 478 F CB 0.870 39.874 39.000 0.008 0.000 1.115 478 F HN -0.324 nan 8.300 nan 0.000 0.599 479 K N 0.829 121.315 120.400 0.144 0.000 2.579 479 K HA 0.186 4.506 4.320 -0.001 0.000 0.257 479 K C -0.719 175.908 176.600 0.046 0.000 0.950 479 K CA -0.430 55.904 56.287 0.079 0.000 0.862 479 K CB 1.358 33.898 32.500 0.067 0.000 1.317 479 K HN 0.027 nan 8.250 nan 0.000 0.436 480 T N 0.595 115.164 114.554 0.024 0.000 2.868 480 T HA 0.163 4.513 4.350 -0.001 0.000 0.292 480 T C 0.144 174.853 174.700 0.015 0.000 1.028 480 T CA 0.053 62.162 62.100 0.015 0.000 1.059 480 T CB 0.767 69.638 68.868 0.005 0.000 0.991 480 T HN 0.744 nan 8.240 nan 0.000 0.531 481 D N 0.166 120.577 120.400 0.019 0.000 3.038 481 D HA -0.151 4.488 4.640 -0.001 0.000 0.229 481 D C -0.948 175.360 176.300 0.013 0.000 1.182 481 D CA 0.518 54.529 54.000 0.018 0.000 0.852 481 D CB -1.290 39.516 40.800 0.009 0.000 0.932 481 D HN 0.644 nan 8.370 nan 0.000 0.406 482 L N 1.767 123.008 121.223 0.030 0.000 2.319 482 L HA 0.645 4.985 4.340 -0.001 0.000 0.267 482 L C 0.986 177.866 176.870 0.017 0.000 1.011 482 L CA -1.045 53.786 54.840 -0.015 0.000 0.818 482 L CB 1.752 43.783 42.059 -0.046 0.000 1.316 482 L HN 0.088 nan 8.230 nan 0.000 0.432 483 R N 1.020 121.473 120.500 -0.078 0.000 2.854 483 R HA 0.623 4.963 4.340 -0.001 0.000 0.271 483 R C -1.701 174.521 176.300 -0.130 0.000 0.996 483 R CA -0.708 55.396 56.100 0.005 0.000 0.961 483 R CB 2.242 32.541 30.300 -0.002 0.000 1.182 483 R HN 0.270 nan 8.270 nan 0.000 0.479 484 F N 0.802 120.760 119.950 0.014 0.000 2.529 484 F HA 0.276 4.803 4.527 -0.000 0.000 0.320 484 F C 0.337 176.149 175.800 0.021 0.000 1.118 484 F CA -0.685 57.326 58.000 0.019 0.000 0.915 484 F CB 2.108 41.121 39.000 0.022 0.000 1.161 484 F HN 0.201 nan 8.300 nan 0.000 0.445 485 Q N 1.134 121.033 119.800 0.165 0.000 2.392 485 Q HA 0.056 4.396 4.340 -0.001 0.000 0.262 485 Q C 1.301 177.393 176.000 0.154 0.000 1.003 485 Q CA 0.246 56.121 55.803 0.119 0.000 0.888 485 Q CB 1.311 30.094 28.738 0.075 0.000 1.260 485 Q HN 0.852 nan 8.270 nan 0.000 0.435 486 S N 1.525 117.288 115.700 0.106 0.000 2.365 486 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 486 S C 1.843 176.499 174.600 0.093 0.000 1.039 486 S CA 2.130 60.385 58.200 0.092 0.000 1.033 486 S CB -0.246 62.992 63.200 0.063 0.000 0.887 486 S HN 0.760 nan 8.310 nan 0.000 0.447 487 S N 1.461 117.210 115.700 0.081 0.000 2.442 487 S HA 0.140 4.609 4.470 -0.001 0.000 0.236 487 S C 2.031 176.690 174.600 0.097 0.000 1.007 487 S CA 0.964 59.208 58.200 0.073 0.000 0.965 487 S CB -0.830 62.403 63.200 0.054 0.000 0.773 487 S HN 0.769 nan 8.310 nan 0.000 0.504 488 A N 1.595 124.497 122.820 0.137 0.000 1.898 488 A HA 0.120 4.440 4.320 -0.001 0.000 0.216 488 A C 2.369 180.075 177.584 0.204 0.000 1.181 488 A CA 1.448 53.595 52.037 0.183 0.000 0.620 488 A CB -1.002 18.154 19.000 0.259 0.000 0.819 488 A HN 0.437 nan 8.150 nan 0.000 0.442 489 V N 0.020 120.048 119.914 0.191 0.000 2.427 489 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 489 V C 2.646 178.839 176.094 0.166 0.000 1.051 489 V CA 1.821 64.206 62.300 0.142 0.000 1.048 489 V CB -0.661 31.202 31.823 0.067 0.000 0.666 489 V HN 0.480 nan 8.190 nan 0.000 0.456 490 M N -0.099 119.566 119.600 0.108 0.000 2.132 490 M HA -0.078 4.401 4.480 -0.001 0.000 0.263 490 M C 2.451 178.778 176.300 0.044 0.000 1.065 490 M CA 2.122 57.456 55.300 0.056 0.000 1.122 490 M CB -1.443 31.181 32.600 0.040 0.000 1.365 490 M HN 0.397 nan 8.290 nan 0.000 0.411 491 A N 0.345 123.206 122.820 0.068 0.000 1.902 491 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 491 A C 2.324 179.950 177.584 0.070 0.000 1.181 491 A CA 1.375 53.446 52.037 0.057 0.000 0.623 491 A CB -0.982 18.057 19.000 0.064 0.000 0.818 491 A HN 0.457 nan 8.150 nan 0.000 0.443 492 L N -1.071 120.228 121.223 0.127 0.000 2.046 492 L HA -0.249 4.090 4.340 -0.001 0.000 0.208 492 L C 2.926 179.892 176.870 0.160 0.000 1.077 492 L CA 1.822 56.772 54.840 0.183 0.000 0.747 492 L CB -0.404 41.811 42.059 0.260 0.000 0.896 492 L HN 0.551 nan 8.230 nan 0.000 0.432 493 Q N -0.440 119.365 119.800 0.008 0.000 2.079 493 Q HA -0.196 4.144 4.340 -0.001 0.000 0.200 493 Q C 2.131 177.961 176.000 -0.283 0.000 0.974 493 Q CA 1.121 56.587 55.803 -0.561 0.000 0.840 493 Q CB 0.179 28.412 28.738 -0.842 0.000 0.898 493 Q HN 0.426 nan 8.270 nan 0.000 0.430 494 E N 0.024 120.147 120.200 -0.128 0.000 2.077 494 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 494 E C 1.811 178.395 176.600 -0.026 0.000 0.989 494 E CA 1.114 57.473 56.400 -0.069 0.000 0.800 494 E CB -0.104 29.579 29.700 -0.029 0.000 0.746 494 E HN 0.402 nan 8.360 nan 0.000 0.452 495 A N 0.885 123.707 122.820 0.004 0.000 1.930 495 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 495 A C 2.472 180.098 177.584 0.069 0.000 1.175 495 A CA 1.562 53.622 52.037 0.038 0.000 0.627 495 A CB -0.334 18.691 19.000 0.040 0.000 0.815 495 A HN 0.134 nan 8.150 nan 0.000 0.443 496 S N -0.203 115.531 115.700 0.057 0.000 2.368 496 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 496 S C 1.850 176.522 174.600 0.120 0.000 1.029 496 S CA 1.356 59.623 58.200 0.112 0.000 0.988 496 S CB -0.253 63.036 63.200 0.149 0.000 0.838 496 S HN 0.689 nan 8.310 nan 0.000 0.462 497 E N 1.507 121.711 120.200 0.008 0.000 2.072 497 E HA -0.032 4.318 4.350 -0.001 0.000 0.190 497 E C 2.414 179.043 176.600 0.048 0.000 0.982 497 E CA 0.906 57.313 56.400 0.012 0.000 0.803 497 E CB -0.284 29.380 29.700 -0.059 0.000 0.755 497 E HN 0.483 nan 8.360 nan 0.000 0.453 498 A N 1.252 124.101 122.820 0.048 0.000 1.948 498 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 498 A C 2.053 179.683 177.584 0.077 0.000 1.177 498 A CA 1.623 53.692 52.037 0.054 0.000 0.636 498 A CB -0.743 18.288 19.000 0.052 0.000 0.815 498 A HN 0.433 nan 8.150 nan 0.000 0.449 499 Y N 0.260 120.553 120.300 -0.012 0.000 2.130 499 Y HA -0.071 4.479 4.550 -0.001 0.000 0.287 499 Y C 1.955 177.828 175.900 -0.045 0.000 1.124 499 Y CA 1.700 59.786 58.100 -0.022 0.000 1.118 499 Y CB -0.416 38.034 38.460 -0.017 0.000 0.994 499 Y HN 0.175 nan 8.280 nan 0.000 0.497 500 L N -0.601 120.552 121.223 -0.118 0.000 2.012 500 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 500 L C 2.415 179.162 176.870 -0.205 0.000 1.073 500 L CA 1.405 56.066 54.840 -0.297 0.000 0.748 500 L CB -0.922 41.128 42.059 -0.015 0.000 0.891 500 L HN 0.183 nan 8.230 nan 0.000 0.431 501 V N 0.196 120.114 119.914 0.007 0.000 2.332 501 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 501 V C 2.754 178.861 176.094 0.022 0.000 1.055 501 V CA 1.957 64.319 62.300 0.102 0.000 1.038 501 V CB -0.867 30.994 31.823 0.063 0.000 0.651 501 V HN 0.509 nan 8.190 nan 0.000 0.450 502 A N -0.415 122.359 122.820 -0.077 0.000 1.930 502 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 502 A C 2.132 179.619 177.584 -0.161 0.000 1.175 502 A CA 1.897 53.879 52.037 -0.092 0.000 0.627 502 A CB -0.535 18.412 19.000 -0.090 0.000 0.815 502 A HN 0.471 nan 8.150 nan 0.000 0.443 503 L N -1.521 119.492 121.223 -0.350 0.000 2.191 503 L HA -0.005 4.334 4.340 -0.001 0.000 0.212 503 L C 2.028 178.720 176.870 -0.296 0.000 1.103 503 L CA 1.638 56.226 54.840 -0.421 0.000 0.769 503 L CB -0.590 41.037 42.059 -0.721 0.000 0.908 503 L HN 0.411 nan 8.230 nan 0.000 0.438 504 F N -0.297 119.572 119.950 -0.136 0.000 2.325 504 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 504 F C 2.319 178.082 175.800 -0.062 0.000 1.090 504 F CA 0.849 58.799 58.000 -0.083 0.000 1.392 504 F CB 0.026 38.983 39.000 -0.071 0.000 1.053 504 F HN 0.160 nan 8.300 nan 0.000 0.521 505 E N 0.299 120.557 120.200 0.096 0.000 2.028 505 E HA -0.208 4.141 4.350 -0.001 0.000 0.191 505 E C 1.619 178.234 176.600 0.024 0.000 0.988 505 E CA 1.470 57.900 56.400 0.050 0.000 0.799 505 E CB -0.145 29.567 29.700 0.019 0.000 0.755 505 E HN 0.305 nan 8.360 nan 0.000 0.447 506 D N -0.039 120.353 120.400 -0.013 0.000 2.178 506 D HA -0.104 4.535 4.640 -0.001 0.000 0.201 506 D C 1.902 178.198 176.300 -0.007 0.000 0.980 506 D CA 1.097 55.083 54.000 -0.023 0.000 0.842 506 D CB -0.427 40.341 40.800 -0.054 0.000 0.948 506 D HN 0.075 nan 8.370 nan 0.000 0.472 507 T N 0.500 115.057 114.554 0.005 0.000 2.746 507 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 507 T C 1.751 176.486 174.700 0.059 0.000 1.039 507 T CA 1.173 63.292 62.100 0.033 0.000 1.142 507 T CB -0.246 68.662 68.868 0.066 0.000 0.866 507 T HN 0.065 nan 8.240 nan 0.000 0.444 508 N N 0.978 119.721 118.700 0.072 0.000 2.069 508 N HA 0.001 4.741 4.740 -0.001 0.000 0.191 508 N C 1.744 177.283 175.510 0.048 0.000 1.031 508 N CA 1.102 54.188 53.050 0.060 0.000 0.852 508 N CB -0.495 38.024 38.487 0.054 0.000 1.018 508 N HN 0.307 nan 8.380 nan 0.000 0.423 509 L N -0.418 120.829 121.223 0.039 0.000 2.042 509 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 509 L C 2.403 179.309 176.870 0.061 0.000 1.076 509 L CA 0.976 55.840 54.840 0.040 0.000 0.749 509 L CB -0.538 41.532 42.059 0.018 0.000 0.893 509 L HN 0.345 nan 8.230 nan 0.000 0.432 510 C N -0.556 118.771 119.300 0.045 0.000 2.440 510 C HA -0.105 4.355 4.460 -0.001 0.000 0.278 510 C C 3.140 178.190 174.990 0.100 0.000 1.295 510 C CA 0.573 59.628 59.018 0.063 0.000 1.738 510 C CB -1.050 26.706 27.740 0.027 0.000 1.987 510 C HN 0.622 nan 8.230 nan 0.000 0.492 511 A N 0.595 123.458 122.820 0.072 0.000 1.877 511 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 511 A C 2.017 179.638 177.584 0.060 0.000 1.186 511 A CA 1.611 53.685 52.037 0.061 0.000 0.620 511 A CB -0.609 18.420 19.000 0.048 0.000 0.822 511 A HN 0.586 nan 8.150 nan 0.000 0.443 512 I N -1.284 119.324 120.570 0.064 0.000 2.286 512 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 512 I C 2.466 178.622 176.117 0.065 0.000 1.115 512 I CA 1.763 63.095 61.300 0.052 0.000 1.392 512 I CB -0.466 37.563 38.000 0.049 0.000 1.065 512 I HN 0.569 nan 8.210 nan 0.000 0.418 513 H N 1.350 120.424 119.070 0.007 0.000 2.422 513 H HA -0.104 4.451 4.556 -0.001 0.000 0.298 513 H C 1.804 177.136 175.328 0.005 0.000 1.098 513 H CA 1.615 57.666 56.048 0.005 0.000 1.315 513 H CB 0.101 29.866 29.762 0.005 0.000 1.382 513 H HN 0.310 nan 8.280 nan 0.000 0.523 514 A N 0.047 122.861 122.820 -0.010 0.000 2.411 514 A HA 0.193 4.513 4.320 -0.001 0.000 0.251 514 A C 0.471 178.028 177.584 -0.045 0.000 1.317 514 A CA 0.157 52.163 52.037 -0.051 0.000 0.904 514 A CB -0.368 18.647 19.000 0.024 0.000 0.993 514 A HN 0.529 nan 8.150 nan 0.000 0.504 515 K N -0.728 119.642 120.400 -0.051 0.000 3.071 515 K HA -0.189 4.131 4.320 -0.001 0.000 0.265 515 K C -0.110 176.483 176.600 -0.012 0.000 1.060 515 K CA 0.982 57.249 56.287 -0.034 0.000 0.767 515 K CB -1.226 31.246 32.500 -0.046 0.000 1.241 515 K HN 0.689 nan 8.250 nan 0.000 0.486 516 R N -0.650 119.850 120.500 0.001 0.000 2.939 516 R HA 0.490 4.830 4.340 -0.001 0.000 0.254 516 R C 1.063 177.370 176.300 0.012 0.000 1.123 516 R CA -0.256 55.848 56.100 0.007 0.000 1.020 516 R CB 1.417 31.724 30.300 0.013 0.000 1.206 516 R HN 0.045 nan 8.270 nan 0.000 0.491 517 V N -3.607 116.313 119.914 0.010 0.000 3.398 517 V HA 0.239 4.359 4.120 -0.001 0.000 0.298 517 V C 0.089 176.189 176.094 0.010 0.000 1.496 517 V CA -0.081 62.225 62.300 0.010 0.000 1.044 517 V CB 1.178 33.004 31.823 0.005 0.000 0.880 517 V HN 0.567 nan 8.190 nan 0.000 0.443 518 T N 5.013 119.575 114.554 0.013 0.000 2.753 518 T HA 0.650 4.999 4.350 -0.001 0.000 0.297 518 T C 0.096 174.811 174.700 0.025 0.000 0.981 518 T CA -0.105 62.003 62.100 0.014 0.000 0.956 518 T CB 1.105 69.980 68.868 0.012 0.000 0.936 518 T HN 0.557 nan 8.240 nan 0.000 0.463 519 I N 1.706 122.295 120.570 0.032 0.000 2.692 519 I HA 0.471 4.640 4.170 -0.001 0.000 0.284 519 I C -0.081 176.069 176.117 0.056 0.000 1.159 519 I CA -0.154 61.179 61.300 0.055 0.000 1.423 519 I CB 0.311 38.365 38.000 0.090 0.000 1.380 519 I HN 0.470 nan 8.210 nan 0.000 0.580 520 M N 4.976 124.609 119.600 0.055 0.000 2.719 520 M HA 0.409 4.889 4.480 -0.001 0.000 0.291 520 M C -2.020 174.309 176.300 0.049 0.000 1.264 520 M CA -1.538 53.791 55.300 0.047 0.000 0.811 520 M CB 1.946 34.567 32.600 0.035 0.000 1.756 520 M HN 0.247 nan 8.290 nan 0.000 0.464 521 P HA -0.152 nan 4.420 nan 0.000 0.217 521 P C 0.630 177.944 177.300 0.025 0.000 1.150 521 P CA 1.442 64.562 63.100 0.034 0.000 0.832 521 P CB -0.059 31.659 31.700 0.030 0.000 0.787 522 K N -0.744 119.671 120.400 0.025 0.000 2.209 522 K HA -0.148 4.172 4.320 -0.001 0.000 0.204 522 K C 1.350 177.963 176.600 0.021 0.000 1.048 522 K CA 1.552 57.852 56.287 0.022 0.000 0.940 522 K CB -0.811 31.703 32.500 0.023 0.000 0.729 522 K HN 0.096 nan 8.250 nan 0.000 0.451 523 D N 1.460 121.877 120.400 0.028 0.000 2.117 523 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 523 D C 2.083 178.388 176.300 0.009 0.000 0.982 523 D CA 1.092 55.109 54.000 0.027 0.000 0.828 523 D CB -0.076 40.749 40.800 0.042 0.000 0.967 523 D HN 0.285 nan 8.370 nan 0.000 0.464 524 I N 0.959 121.531 120.570 0.004 0.000 2.252 524 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 524 I C 2.485 178.587 176.117 -0.025 0.000 1.102 524 I CA 0.974 62.256 61.300 -0.030 0.000 1.385 524 I CB -0.233 37.742 38.000 -0.042 0.000 1.064 524 I HN -0.052 nan 8.210 nan 0.000 0.414 525 Q N 0.366 120.161 119.800 -0.007 0.000 2.061 525 Q HA -0.260 4.080 4.340 -0.001 0.000 0.204 525 Q C 2.287 178.284 176.000 -0.005 0.000 0.984 525 Q CA 1.687 57.488 55.803 -0.002 0.000 0.846 525 Q CB -0.316 28.425 28.738 0.005 0.000 0.902 525 Q HN 0.368 nan 8.270 nan 0.000 0.421 526 L N 0.588 121.809 121.223 -0.004 0.000 2.017 526 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 526 L C 2.135 178.994 176.870 -0.019 0.000 1.073 526 L CA 2.127 56.963 54.840 -0.008 0.000 0.745 526 L CB -0.826 41.231 42.059 -0.003 0.000 0.894 526 L HN 0.161 nan 8.230 nan 0.000 0.432 527 A N -0.227 122.578 122.820 -0.025 0.000 1.865 527 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 527 A C 2.415 179.980 177.584 -0.031 0.000 1.191 527 A CA 1.973 53.988 52.037 -0.037 0.000 0.623 527 A CB -0.633 18.335 19.000 -0.054 0.000 0.826 527 A HN 0.512 nan 8.150 nan 0.000 0.444 528 R N -1.320 119.163 120.500 -0.027 0.000 2.096 528 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 528 R C 2.446 178.746 176.300 -0.000 0.000 1.127 528 R CA 1.165 57.261 56.100 -0.007 0.000 0.968 528 R CB -0.328 29.975 30.300 0.005 0.000 0.861 528 R HN 0.354 nan 8.270 nan 0.000 0.440 529 R N 1.519 122.016 120.500 -0.005 0.000 2.096 529 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 529 R C 1.879 178.175 176.300 -0.006 0.000 1.127 529 R CA 1.432 57.531 56.100 -0.003 0.000 0.968 529 R CB -0.286 30.012 30.300 -0.003 0.000 0.861 529 R HN 0.280 nan 8.270 nan 0.000 0.440 530 I N -0.064 120.497 120.570 -0.014 0.000 2.928 530 I HA -0.102 4.068 4.170 -0.001 0.000 0.266 530 I C 1.987 178.096 176.117 -0.012 0.000 1.234 530 I CA 0.523 61.812 61.300 -0.017 0.000 1.483 530 I CB -0.157 37.825 38.000 -0.029 0.000 1.097 530 I HN 0.071 nan 8.210 nan 0.000 0.455 531 R N 0.797 121.292 120.500 -0.008 0.000 2.276 531 R HA 0.030 4.369 4.340 -0.001 0.000 0.203 531 R C 1.452 177.757 176.300 0.008 0.000 1.017 531 R CA 0.725 56.825 56.100 0.001 0.000 1.010 531 R CB 0.037 30.342 30.300 0.008 0.000 0.900 531 R HN 0.474 nan 8.270 nan 0.000 0.469 532 G N 0.869 109.672 108.800 0.006 0.000 2.143 532 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.249 532 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.249 532 G C 0.442 175.349 174.900 0.011 0.000 0.981 532 G CA 0.371 45.475 45.100 0.006 0.000 0.665 532 G HN 0.441 nan 8.290 nan 0.000 0.528 533 E N -0.559 119.652 120.200 0.019 0.000 2.482 533 E HA 0.121 4.470 4.350 -0.001 0.000 0.196 533 E C 1.954 178.564 176.600 0.017 0.000 1.047 533 E CA 0.156 56.571 56.400 0.025 0.000 0.869 533 E CB 0.101 29.831 29.700 0.050 0.000 0.836 533 E HN 0.431 nan 8.360 nan 0.000 0.520 534 R N -0.088 120.419 120.500 0.012 0.000 2.690 534 R HA 0.413 4.752 4.340 -0.001 0.000 0.419 534 R C -0.708 175.595 176.300 0.006 0.000 1.090 534 R CA -0.115 55.990 56.100 0.009 0.000 1.064 534 R CB 1.452 31.757 30.300 0.008 0.000 1.391 534 R HN -0.039 nan 8.270 nan 0.000 0.586 535 A N 0.000 122.823 122.820 0.005 0.000 2.254 535 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 535 A CA 0.000 52.039 52.037 0.003 0.000 0.836 535 A CB 0.000 19.001 19.000 0.002 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486