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 2i04_1_B DATA FIRST_RESID 450 DATA SEQUENCE SIHTKLRKSS RGFGFTVVGG DEPDEFLQIK SLVLDGPAAL DGKMETGDVI DATA SEQUENCE VSVNDTCVLG HTHAQVVKIF QSIPIGASVD LELCR 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 450 S HA 0.000 nan 4.470 nan 0.000 0.327 450 S C 0.000 174.592 174.600 -0.013 0.000 1.055 450 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 450 S CB 0.000 63.201 63.200 0.002 0.000 0.593 451 I N 3.280 123.828 120.570 -0.036 0.000 2.436 451 I HA 0.409 4.579 4.170 0.001 0.000 0.289 451 I C -0.685 175.411 176.117 -0.036 0.000 1.010 451 I CA -0.631 60.654 61.300 -0.026 0.000 1.098 451 I CB 1.960 39.926 38.000 -0.056 0.000 1.266 451 I HN 0.785 nan 8.210 nan 0.000 0.434 452 H N 3.784 122.823 119.070 -0.051 0.000 2.481 452 H HA 0.593 5.149 4.556 0.000 0.000 0.333 452 H C -0.483 174.814 175.328 -0.051 0.000 1.066 452 H CA 0.013 56.032 56.048 -0.050 0.000 1.209 452 H CB 1.481 31.221 29.762 -0.037 0.000 1.445 452 H HN 0.670 nan 8.280 nan 0.000 0.488 453 T N 1.191 115.770 114.554 0.041 0.000 2.804 453 T HA 0.480 4.831 4.350 0.001 0.000 0.290 453 T C -0.951 173.764 174.700 0.026 0.000 1.099 453 T CA -1.274 60.834 62.100 0.015 0.000 1.011 453 T CB 2.158 70.994 68.868 -0.053 0.000 1.291 453 T HN 0.444 nan 8.240 nan 0.000 0.523 454 K N 0.804 121.215 120.400 0.018 0.000 2.581 454 K HA 0.597 4.917 4.320 0.001 0.000 0.249 454 K C -1.886 174.740 176.600 0.043 0.000 0.966 454 K CA -0.706 55.601 56.287 0.033 0.000 0.811 454 K CB 1.280 33.811 32.500 0.052 0.000 1.223 454 K HN 0.630 nan 8.250 nan 0.000 0.438 455 L N 3.525 124.783 121.223 0.058 0.000 2.362 455 L HA 0.578 4.918 4.340 0.001 0.000 0.271 455 L C -0.090 176.957 176.870 0.295 0.000 1.002 455 L CA -1.105 53.828 54.840 0.154 0.000 0.818 455 L CB 1.952 44.110 42.059 0.165 0.000 1.298 455 L HN 0.547 nan 8.230 nan 0.000 0.420 456 R N 2.221 122.877 120.500 0.259 0.000 2.308 456 R HA 0.242 4.583 4.340 0.001 0.000 0.305 456 R C -0.482 175.932 176.300 0.189 0.000 1.053 456 R CA -0.758 55.474 56.100 0.219 0.000 0.957 456 R CB 1.107 31.474 30.300 0.111 0.000 1.022 456 R HN 0.387 nan 8.270 nan 0.000 0.461 457 K N 2.409 122.855 120.400 0.076 0.000 2.349 457 K HA 0.072 4.392 4.320 0.001 0.000 0.288 457 K C -0.848 175.615 176.600 -0.229 0.000 1.058 457 K CA 0.125 56.194 56.287 -0.363 0.000 0.953 457 K CB 1.024 33.313 32.500 -0.352 0.000 0.997 457 K HN 0.533 nan 8.250 nan 0.000 0.477 458 S N 2.134 117.674 115.700 -0.267 0.000 2.718 458 S HA 0.258 4.728 4.470 0.001 0.000 0.300 458 S C 0.932 175.431 174.600 -0.168 0.000 1.117 458 S CA -0.169 57.941 58.200 -0.151 0.000 1.002 458 S CB 0.942 64.084 63.200 -0.096 0.000 1.092 458 S HN 0.712 nan 8.310 nan 0.000 0.542 459 S N 2.211 117.849 115.700 -0.104 0.000 2.442 459 S HA -0.071 4.400 4.470 0.001 0.000 0.236 459 S C 1.325 175.869 174.600 -0.094 0.000 1.007 459 S CA 0.724 58.871 58.200 -0.089 0.000 0.965 459 S CB -0.425 62.740 63.200 -0.057 0.000 0.773 459 S HN 0.758 nan 8.310 nan 0.000 0.504 460 R N 1.301 121.742 120.500 -0.098 0.000 2.317 460 R HA 0.436 4.776 4.340 0.001 0.000 0.208 460 R C 1.274 177.502 176.300 -0.120 0.000 0.914 460 R CA 0.326 56.374 56.100 -0.086 0.000 1.060 460 R CB 0.066 30.331 30.300 -0.058 0.000 1.015 460 R HN 0.544 nan 8.270 nan 0.000 0.498 461 G N 0.261 108.944 108.800 -0.195 0.000 2.447 461 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 461 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 461 G C -0.097 174.605 174.900 -0.330 0.000 1.261 461 G CA -0.687 44.239 45.100 -0.290 0.000 1.000 461 G HN 0.137 nan 8.290 nan 0.000 0.515 462 F N 1.863 121.741 119.950 -0.121 0.000 2.776 462 F HA 0.399 4.927 4.527 0.002 0.000 0.300 462 F C 2.160 178.010 175.800 0.083 0.000 1.116 462 F CA 1.221 59.216 58.000 -0.008 0.000 1.375 462 F CB 0.780 39.802 39.000 0.038 0.000 1.109 462 F HN 1.730 nan 8.300 nan 0.000 0.585 463 G N 1.141 110.009 108.800 0.113 0.000 2.149 463 G HA2 -0.286 3.675 3.960 0.001 0.000 0.235 463 G HA3 -0.286 3.675 3.960 0.001 0.000 0.235 463 G C -0.203 174.824 174.900 0.212 0.000 1.018 463 G CA 0.168 45.344 45.100 0.126 0.000 0.728 463 G HN 0.417 nan 8.290 nan 0.000 0.508 464 F N -1.264 118.671 119.950 -0.023 0.000 2.686 464 F HA 0.856 5.384 4.527 0.001 0.000 0.311 464 F C -0.227 175.540 175.800 -0.055 0.000 1.128 464 F CA -0.870 57.101 58.000 -0.048 0.000 0.946 464 F CB 1.015 39.965 39.000 -0.084 0.000 1.336 464 F HN 0.502 nan 8.300 nan 0.000 0.457 465 T N 0.353 114.960 114.554 0.089 0.000 2.885 465 T HA 0.790 5.140 4.350 0.001 0.000 0.285 465 T C -0.674 174.107 174.700 0.134 0.000 1.019 465 T CA -0.433 61.670 62.100 0.005 0.000 1.010 465 T CB 1.458 70.351 68.868 0.042 0.000 1.022 465 T HN 1.463 nan 8.240 nan 0.000 0.466 466 V N 0.229 120.200 119.914 0.096 0.000 2.919 466 V HA 0.974 5.095 4.120 0.001 0.000 0.316 466 V C -0.116 176.098 176.094 0.200 0.000 1.077 466 V CA -0.996 61.402 62.300 0.163 0.000 0.977 466 V CB 1.116 33.025 31.823 0.144 0.000 1.039 466 V HN 1.190 nan 8.190 nan 0.000 0.441 467 V N -1.066 118.981 119.914 0.222 0.000 3.160 467 V HA 1.116 5.236 4.120 0.001 0.000 0.310 467 V C 0.488 176.719 176.094 0.229 0.000 1.181 467 V CA -0.115 62.330 62.300 0.242 0.000 1.047 467 V CB 0.718 32.620 31.823 0.131 0.000 1.068 467 V HN 2.566 nan 8.190 nan 0.000 0.441 468 G N 0.054 108.945 108.800 0.152 0.000 2.627 468 G HA2 0.401 4.362 3.960 0.001 0.000 0.214 468 G HA3 0.401 4.362 3.960 0.001 0.000 0.214 468 G C 0.855 175.830 174.900 0.125 0.000 1.331 468 G CA 0.354 45.483 45.100 0.050 0.000 0.891 468 G HN 2.791 nan 8.290 nan 0.000 0.539 469 G N -1.193 107.631 108.800 0.041 0.000 2.179 469 G HA2 -0.217 3.744 3.960 0.001 0.000 0.257 469 G HA3 -0.217 3.744 3.960 0.001 0.000 0.257 469 G C 0.775 175.718 174.900 0.072 0.000 1.010 469 G CA 1.343 46.497 45.100 0.091 0.000 0.736 469 G HN 1.244 nan 8.290 nan 0.000 0.513 470 D N 0.356 120.755 120.400 -0.002 0.000 2.350 470 D HA 0.061 4.701 4.640 0.001 0.000 0.216 470 D C 1.068 177.358 176.300 -0.017 0.000 0.968 470 D CA 1.216 55.196 54.000 -0.033 0.000 0.894 470 D CB 0.414 41.173 40.800 -0.070 0.000 0.909 470 D HN 0.759 nan 8.370 nan 0.000 0.520 471 E N -1.432 118.763 120.200 -0.008 0.000 2.392 471 E HA 0.167 4.518 4.350 0.001 0.000 0.279 471 E C -2.227 174.381 176.600 0.014 0.000 0.964 471 E CA -1.672 54.727 56.400 -0.002 0.000 0.777 471 E CB 2.611 32.303 29.700 -0.014 0.000 1.249 471 E HN -0.298 nan 8.360 nan 0.000 0.449 472 P HA -0.145 nan 4.420 nan 0.000 0.226 472 P C 0.114 177.441 177.300 0.044 0.000 1.146 472 P CA 1.214 64.339 63.100 0.042 0.000 0.773 472 P CB 0.088 31.809 31.700 0.034 0.000 0.772 473 D N -1.618 118.796 120.400 0.023 0.000 2.354 473 D HA -0.065 4.576 4.640 0.001 0.000 0.209 473 D C 0.287 176.596 176.300 0.016 0.000 1.015 473 D CA 0.223 54.239 54.000 0.027 0.000 0.867 473 D CB -0.544 40.267 40.800 0.018 0.000 0.933 473 D HN 0.238 nan 8.370 nan 0.000 0.520 474 E N 1.308 121.488 120.200 -0.032 0.000 2.197 474 E HA 0.299 4.649 4.350 0.001 0.000 0.281 474 E C -0.239 176.288 176.600 -0.122 0.000 0.995 474 E CA -0.998 55.310 56.400 -0.154 0.000 0.808 474 E CB 1.039 30.608 29.700 -0.219 0.000 1.093 474 E HN 0.245 nan 8.360 nan 0.000 0.394 475 F N 0.944 120.914 119.950 0.035 0.000 2.440 475 F HA 0.423 4.950 4.527 0.000 0.000 0.323 475 F C -0.378 175.453 175.800 0.051 0.000 1.192 475 F CA -1.161 56.858 58.000 0.031 0.000 1.252 475 F CB 0.140 39.148 39.000 0.013 0.000 1.214 475 F HN 0.279 nan 8.300 nan 0.000 0.578 476 L N 1.410 122.831 121.223 0.330 0.000 2.360 476 L HA 0.471 4.812 4.340 0.001 0.000 0.271 476 L C -0.337 176.729 176.870 0.328 0.000 1.057 476 L CA -0.286 54.707 54.840 0.255 0.000 0.803 476 L CB 1.639 43.814 42.059 0.193 0.000 1.207 476 L HN 0.743 nan 8.230 nan 0.000 0.445 477 Q N 1.981 121.931 119.800 0.250 0.000 2.456 477 Q HA 0.505 4.846 4.340 0.001 0.000 0.283 477 Q C -1.390 174.710 176.000 0.167 0.000 1.084 477 Q CA -1.025 54.905 55.803 0.211 0.000 0.801 477 Q CB 2.739 31.615 28.738 0.229 0.000 1.434 477 Q HN 0.307 nan 8.270 nan 0.000 0.419 478 I N 2.348 122.988 120.570 0.116 0.000 2.396 478 I HA 0.046 4.216 4.170 0.001 0.000 0.289 478 I C 0.884 177.067 176.117 0.111 0.000 1.056 478 I CA 0.351 61.722 61.300 0.120 0.000 1.365 478 I CB 0.985 38.990 38.000 0.009 0.000 1.407 478 I HN 0.692 nan 8.210 nan 0.000 0.509 479 K N 4.058 124.536 120.400 0.130 0.000 2.141 479 K HA 0.150 4.471 4.320 0.001 0.000 0.202 479 K C 0.260 176.909 176.600 0.081 0.000 1.045 479 K CA 0.851 57.196 56.287 0.097 0.000 0.971 479 K CB 0.449 33.006 32.500 0.095 0.000 0.795 479 K HN 0.631 nan 8.250 nan 0.000 0.459 480 S N -0.767 114.992 115.700 0.097 0.000 2.588 480 S HA 0.520 4.990 4.470 0.001 0.000 0.275 480 S C -1.439 173.226 174.600 0.108 0.000 1.130 480 S CA -0.898 57.350 58.200 0.080 0.000 0.855 480 S CB 1.526 64.762 63.200 0.060 0.000 1.116 480 S HN 0.113 nan 8.310 nan 0.000 0.472 481 L N 1.710 122.981 121.223 0.080 0.000 2.334 481 L HA 0.632 4.972 4.340 0.001 0.000 0.276 481 L C -0.755 176.155 176.870 0.068 0.000 1.014 481 L CA -1.035 53.859 54.840 0.091 0.000 0.815 481 L CB 1.589 43.680 42.059 0.054 0.000 1.268 481 L HN 0.332 nan 8.230 nan 0.000 0.428 482 V N 3.679 123.637 119.914 0.073 0.000 2.546 482 V HA 0.166 4.287 4.120 0.001 0.000 0.284 482 V C 0.452 176.568 176.094 0.036 0.000 1.050 482 V CA -0.652 61.674 62.300 0.044 0.000 0.981 482 V CB 1.744 33.587 31.823 0.033 0.000 0.990 482 V HN 0.507 nan 8.190 nan 0.000 0.474 483 L N 4.635 125.872 121.223 0.024 0.000 2.559 483 L HA 0.042 4.383 4.340 0.001 0.000 0.282 483 L C 0.923 177.804 176.870 0.018 0.000 1.232 483 L CA 0.848 55.699 54.840 0.019 0.000 0.885 483 L CB -0.200 41.867 42.059 0.014 0.000 1.131 483 L HN 0.898 nan 8.230 nan 0.000 0.498 484 D N 2.658 123.068 120.400 0.018 0.000 2.955 484 D HA -0.174 4.466 4.640 0.001 0.000 0.226 484 D C 0.561 176.874 176.300 0.021 0.000 1.178 484 D CA 1.229 55.239 54.000 0.017 0.000 0.808 484 D CB -0.922 39.884 40.800 0.011 0.000 1.099 484 D HN 0.832 nan 8.370 nan 0.000 0.421 485 G N -0.490 108.329 108.800 0.033 0.000 2.477 485 G HA2 0.427 4.388 3.960 0.001 0.000 0.304 485 G HA3 0.427 4.388 3.960 0.001 0.000 0.304 485 G C -1.439 173.498 174.900 0.062 0.000 1.175 485 G CA -1.012 44.114 45.100 0.044 0.000 0.907 485 G HN -0.121 nan 8.290 nan 0.000 0.509 486 P HA -0.218 nan 4.420 nan 0.000 0.216 486 P C 2.164 179.520 177.300 0.093 0.000 1.157 486 P CA 2.431 65.590 63.100 0.098 0.000 0.880 486 P CB 0.199 31.991 31.700 0.153 0.000 0.791 487 A N -0.365 122.527 122.820 0.120 0.000 1.908 487 A HA -0.163 4.157 4.320 0.001 0.000 0.218 487 A C 2.329 179.928 177.584 0.024 0.000 1.181 487 A CA 2.348 54.420 52.037 0.058 0.000 0.627 487 A CB -1.615 17.439 19.000 0.091 0.000 0.818 487 A HN 0.220 nan 8.150 nan 0.000 0.445 488 A N -0.600 122.245 122.820 0.042 0.000 1.873 488 A HA 0.064 4.384 4.320 0.001 0.000 0.215 488 A C 1.847 179.442 177.584 0.019 0.000 1.186 488 A CA 1.512 53.564 52.037 0.025 0.000 0.616 488 A CB -0.449 18.569 19.000 0.030 0.000 0.823 488 A HN 0.379 nan 8.150 nan 0.000 0.442 489 L N 0.284 121.522 121.223 0.024 0.000 2.275 489 L HA -0.110 4.230 4.340 0.001 0.000 0.215 489 L C 1.839 178.719 176.870 0.016 0.000 1.119 489 L CA 2.139 56.991 54.840 0.020 0.000 0.790 489 L CB -1.627 40.446 42.059 0.024 0.000 0.919 489 L HN 0.580 nan 8.230 nan 0.000 0.443 490 D N -0.256 120.154 120.400 0.017 0.000 2.213 490 D HA 0.019 4.659 4.640 0.001 0.000 0.205 490 D C 1.704 178.002 176.300 -0.002 0.000 0.961 490 D CA 1.014 55.020 54.000 0.009 0.000 0.853 490 D CB 0.188 40.993 40.800 0.009 0.000 0.967 490 D HN 0.293 nan 8.370 nan 0.000 0.496 491 G N 0.644 109.440 108.800 -0.007 0.000 2.187 491 G HA2 -0.388 3.572 3.960 0.001 0.000 0.261 491 G HA3 -0.388 3.572 3.960 0.001 0.000 0.261 491 G C 1.082 175.968 174.900 -0.023 0.000 1.000 491 G CA 0.920 46.012 45.100 -0.013 0.000 0.718 491 G HN 0.445 nan 8.290 nan 0.000 0.519 492 K N -1.159 119.220 120.400 -0.036 0.000 2.348 492 K HA 0.352 4.673 4.320 0.001 0.000 0.194 492 K C 1.456 178.016 176.600 -0.067 0.000 1.052 492 K CA 0.116 56.377 56.287 -0.043 0.000 1.004 492 K CB 0.254 32.732 32.500 -0.037 0.000 0.873 492 K HN 0.440 nan 8.250 nan 0.000 0.523 493 M N 1.500 121.043 119.600 -0.094 0.000 2.288 493 M HA 0.126 4.606 4.480 0.001 0.000 0.334 493 M C -0.251 175.999 176.300 -0.084 0.000 1.150 493 M CA 0.029 55.253 55.300 -0.127 0.000 1.118 493 M CB 1.281 33.749 32.600 -0.220 0.000 1.501 493 M HN 0.053 nan 8.290 nan 0.000 0.462 494 E N 0.087 120.242 120.200 -0.076 0.000 2.390 494 E HA 0.428 4.779 4.350 0.001 0.000 0.277 494 E C -1.333 175.249 176.600 -0.029 0.000 0.939 494 E CA -0.983 55.392 56.400 -0.042 0.000 0.769 494 E CB 1.181 30.863 29.700 -0.030 0.000 1.251 494 E HN 0.477 nan 8.360 nan 0.000 0.450 495 T N 1.134 115.685 114.554 -0.005 0.000 2.906 495 T HA 0.270 4.620 4.350 0.001 0.000 0.329 495 T C 1.258 175.967 174.700 0.015 0.000 1.091 495 T CA 1.604 63.713 62.100 0.015 0.000 1.127 495 T CB 0.267 69.150 68.868 0.024 0.000 1.035 495 T HN 1.068 nan 8.240 nan 0.000 0.547 496 G N 2.035 110.857 108.800 0.037 0.000 2.245 496 G HA2 -0.253 3.708 3.960 0.001 0.000 0.264 496 G HA3 -0.253 3.708 3.960 0.001 0.000 0.264 496 G C -0.053 174.865 174.900 0.030 0.000 0.985 496 G CA 0.195 45.323 45.100 0.046 0.000 0.625 496 G HN 0.748 nan 8.290 nan 0.000 0.536 497 D N 0.563 120.960 120.400 -0.006 0.000 2.455 497 D HA 0.411 5.051 4.640 0.001 0.000 0.241 497 D C 0.734 177.021 176.300 -0.022 0.000 1.138 497 D CA 0.082 54.058 54.000 -0.040 0.000 0.877 497 D CB 1.461 42.215 40.800 -0.076 0.000 1.187 497 D HN 0.200 nan 8.370 nan 0.000 0.451 498 V N 3.922 123.798 119.914 -0.063 0.000 2.546 498 V HA 0.211 4.331 4.120 0.001 0.000 0.284 498 V C 0.703 176.765 176.094 -0.053 0.000 1.050 498 V CA -0.652 61.614 62.300 -0.057 0.000 0.981 498 V CB 1.094 32.753 31.823 -0.273 0.000 0.990 498 V HN 0.348 nan 8.190 nan 0.000 0.474 499 I N 4.993 125.573 120.570 0.016 0.000 2.337 499 I HA 0.140 4.311 4.170 0.001 0.000 0.291 499 I C 0.895 176.990 176.117 -0.036 0.000 1.046 499 I CA 0.053 61.351 61.300 -0.002 0.000 1.324 499 I CB 1.181 39.233 38.000 0.087 0.000 1.409 499 I HN 0.421 nan 8.210 nan 0.000 0.494 500 V N 4.002 123.864 119.914 -0.087 0.000 2.403 500 V HA 0.032 4.153 4.120 0.001 0.000 0.239 500 V C 0.817 176.841 176.094 -0.117 0.000 1.041 500 V CA 0.912 63.151 62.300 -0.102 0.000 1.051 500 V CB -0.011 31.743 31.823 -0.115 0.000 0.704 500 V HN 0.853 nan 8.190 nan 0.000 0.472 501 S N -1.067 114.555 115.700 -0.129 0.000 2.588 501 S HA 0.767 5.238 4.470 0.001 0.000 0.275 501 S C -1.238 173.289 174.600 -0.121 0.000 1.130 501 S CA -0.616 57.506 58.200 -0.129 0.000 0.855 501 S CB 2.427 65.565 63.200 -0.104 0.000 1.116 501 S HN 0.008 nan 8.310 nan 0.000 0.472 502 V N 2.471 122.314 119.914 -0.118 0.000 2.482 502 V HA 0.526 4.647 4.120 0.001 0.000 0.295 502 V C -0.384 175.668 176.094 -0.069 0.000 1.026 502 V CA -0.836 61.401 62.300 -0.106 0.000 0.856 502 V CB 0.801 32.486 31.823 -0.230 0.000 1.001 502 V HN 1.038 nan 8.190 nan 0.000 0.424 503 N N 3.546 122.230 118.700 -0.026 0.000 2.740 503 N HA -0.208 4.532 4.740 0.001 0.000 0.248 503 N C 0.602 176.115 175.510 0.006 0.000 1.062 503 N CA 1.489 54.542 53.050 0.005 0.000 0.704 503 N CB -0.780 37.712 38.487 0.008 0.000 0.968 503 N HN 1.242 nan 8.380 nan 0.000 0.547 504 D N -3.444 116.960 120.400 0.007 0.000 2.911 504 D HA -0.166 4.474 4.640 0.001 0.000 0.199 504 D C -0.876 175.418 176.300 -0.010 0.000 1.041 504 D CA 1.991 55.998 54.000 0.012 0.000 1.013 504 D CB -1.032 39.783 40.800 0.025 0.000 1.093 504 D HN 0.419 nan 8.370 nan 0.000 0.431 505 T N 0.998 115.534 114.554 -0.031 0.000 2.744 505 T HA 0.375 4.725 4.350 0.001 0.000 0.291 505 T C 0.136 174.782 174.700 -0.091 0.000 0.957 505 T CA -0.150 61.929 62.100 -0.036 0.000 1.002 505 T CB 1.188 70.046 68.868 -0.017 0.000 0.919 505 T HN 0.397 nan 8.240 nan 0.000 0.468 506 C N 5.404 124.651 119.300 -0.089 0.000 2.651 506 C HA 0.271 4.731 4.460 0.001 0.000 0.410 506 C C 1.774 176.547 174.990 -0.362 0.000 1.372 506 C CA -0.372 58.556 59.018 -0.150 0.000 1.707 506 C CB -1.613 26.074 27.740 -0.087 0.000 2.501 506 C HN 0.818 nan 8.230 nan 0.000 0.598 507 V N 5.063 124.733 119.914 -0.408 0.000 3.542 507 V HA 0.293 4.414 4.120 0.001 0.000 0.296 507 V C 0.521 176.389 176.094 -0.377 0.000 1.364 507 V CA 0.202 62.114 62.300 -0.647 0.000 1.118 507 V CB -0.917 30.711 31.823 -0.325 0.000 0.972 507 V HN 0.729 nan 8.190 nan 0.000 0.430 508 L N 3.073 124.180 121.223 -0.194 0.000 2.433 508 L HA 0.659 4.999 4.340 0.001 0.000 0.284 508 L C 1.284 178.161 176.870 0.011 0.000 1.120 508 L CA 0.860 55.682 54.840 -0.029 0.000 0.879 508 L CB 0.124 42.177 42.059 -0.010 0.000 1.232 508 L HN 0.521 nan 8.230 nan 0.000 0.454 509 G N 1.441 110.287 108.800 0.077 0.000 2.318 509 G HA2 -0.151 3.809 3.960 0.001 0.000 0.172 509 G HA3 -0.151 3.809 3.960 0.001 0.000 0.172 509 G C 0.106 175.163 174.900 0.262 0.000 1.002 509 G CA -0.657 44.531 45.100 0.148 0.000 0.697 509 G HN 0.604 nan 8.290 nan 0.000 0.483 510 H N 1.391 120.478 119.070 0.029 0.000 2.483 510 H HA 0.517 5.074 4.556 0.001 0.000 0.338 510 H C 0.812 176.160 175.328 0.034 0.000 1.152 510 H CA -0.090 55.969 56.048 0.018 0.000 1.264 510 H CB 1.345 31.105 29.762 -0.004 0.000 1.510 510 H HN 0.298 nan 8.280 nan 0.000 0.530 511 T N -2.158 112.485 114.554 0.149 0.000 2.868 511 T HA -0.069 4.281 4.350 0.001 0.000 0.292 511 T C 1.235 176.031 174.700 0.160 0.000 1.028 511 T CA -0.438 61.736 62.100 0.123 0.000 1.059 511 T CB 1.041 69.958 68.868 0.081 0.000 0.991 511 T HN 0.765 nan 8.240 nan 0.000 0.531 512 H N 1.545 120.649 119.070 0.057 0.000 2.390 512 H HA -0.091 4.465 4.556 0.000 0.000 0.298 512 H C 2.211 177.579 175.328 0.067 0.000 1.106 512 H CA 2.156 58.245 56.048 0.067 0.000 1.297 512 H CB -0.531 29.258 29.762 0.046 0.000 1.375 512 H HN 0.790 nan 8.280 nan 0.000 0.509 513 A N 0.365 123.318 122.820 0.222 0.000 1.873 513 A HA -0.210 4.110 4.320 0.001 0.000 0.215 513 A C 2.307 179.927 177.584 0.060 0.000 1.186 513 A CA 1.666 53.786 52.037 0.138 0.000 0.616 513 A CB -0.620 18.442 19.000 0.104 0.000 0.823 513 A HN 0.642 nan 8.150 nan 0.000 0.442 514 Q N -0.842 118.983 119.800 0.041 0.000 2.096 514 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 514 Q C 2.107 178.108 176.000 0.002 0.000 0.982 514 Q CA 1.663 57.470 55.803 0.007 0.000 0.850 514 Q CB -0.456 28.267 28.738 -0.026 0.000 0.901 514 Q HN 0.502 nan 8.270 nan 0.000 0.422 515 V N -0.189 119.735 119.914 0.017 0.000 2.427 515 V HA -0.180 3.941 4.120 0.001 0.000 0.248 515 V C 1.982 178.038 176.094 -0.063 0.000 1.051 515 V CA 1.287 63.546 62.300 -0.069 0.000 1.048 515 V CB -0.075 31.738 31.823 -0.016 0.000 0.666 515 V HN 0.213 nan 8.190 nan 0.000 0.456 516 V N 0.030 119.950 119.914 0.009 0.000 2.343 516 V HA -0.284 3.836 4.120 0.001 0.000 0.247 516 V C 2.514 178.660 176.094 0.086 0.000 1.051 516 V CA 2.572 64.921 62.300 0.081 0.000 1.036 516 V CB -0.751 31.077 31.823 0.010 0.000 0.654 516 V HN 0.536 nan 8.190 nan 0.000 0.451 517 K N -0.049 120.370 120.400 0.032 0.000 2.097 517 K HA -0.165 4.156 4.320 0.001 0.000 0.206 517 K C 1.988 178.597 176.600 0.015 0.000 1.049 517 K CA 1.924 58.227 56.287 0.026 0.000 0.933 517 K CB -0.353 32.152 32.500 0.009 0.000 0.717 517 K HN 0.681 nan 8.250 nan 0.000 0.442 518 I N -1.843 118.695 120.570 -0.055 0.000 2.617 518 I HA -0.091 4.079 4.170 0.001 0.000 0.256 518 I C 1.447 177.544 176.117 -0.034 0.000 1.167 518 I CA 1.255 62.501 61.300 -0.091 0.000 1.469 518 I CB -0.110 37.782 38.000 -0.180 0.000 1.098 518 I HN -0.115 nan 8.210 nan 0.000 0.436 519 F N 1.546 121.557 119.950 0.101 0.000 2.163 519 F HA 0.003 4.530 4.527 0.001 0.000 0.297 519 F C 2.533 178.461 175.800 0.213 0.000 1.094 519 F CA 1.435 59.559 58.000 0.206 0.000 1.290 519 F CB -0.918 38.176 39.000 0.157 0.000 1.017 519 F HN 0.170 nan 8.300 nan 0.000 0.483 520 Q N -1.280 118.682 119.800 0.270 0.000 2.435 520 Q HA -0.075 4.265 4.340 0.001 0.000 0.207 520 Q C 2.076 178.135 176.000 0.098 0.000 0.956 520 Q CA 1.013 56.897 55.803 0.135 0.000 0.917 520 Q CB -0.199 28.585 28.738 0.078 0.000 0.997 520 Q HN 0.229 nan 8.270 nan 0.000 0.497 521 S N 0.127 115.894 115.700 0.111 0.000 2.593 521 S HA 0.105 4.576 4.470 0.001 0.000 0.217 521 S C 0.618 175.274 174.600 0.094 0.000 0.966 521 S CA -0.237 58.009 58.200 0.076 0.000 0.914 521 S CB 0.142 63.373 63.200 0.052 0.000 0.776 521 S HN 0.178 nan 8.310 nan 0.000 0.523 522 I N 3.192 123.855 120.570 0.155 0.000 2.352 522 I HA 0.302 4.473 4.170 0.001 0.000 0.290 522 I C -2.355 173.811 176.117 0.082 0.000 1.036 522 I CA -2.520 58.883 61.300 0.171 0.000 1.336 522 I CB 1.138 39.360 38.000 0.371 0.000 1.407 522 I HN 0.069 nan 8.210 nan 0.000 0.497 523 P HA 0.148 nan 4.420 nan 0.000 0.271 523 P C -0.105 177.192 177.300 -0.004 0.000 1.218 523 P CA -0.234 62.878 63.100 0.020 0.000 0.780 523 P CB 0.491 32.207 31.700 0.027 0.000 0.901 524 I N 1.577 122.127 120.570 -0.033 0.000 2.775 524 I HA -0.021 4.150 4.170 0.001 0.000 0.290 524 I C 1.761 177.866 176.117 -0.019 0.000 1.203 524 I CA 1.408 62.676 61.300 -0.053 0.000 1.433 524 I CB -0.573 37.397 38.000 -0.051 0.000 1.354 524 I HN 0.766 nan 8.210 nan 0.000 0.579 525 G N 3.995 112.785 108.800 -0.016 0.000 2.284 525 G HA2 -0.255 3.706 3.960 0.001 0.000 0.247 525 G HA3 -0.255 3.706 3.960 0.001 0.000 0.247 525 G C 0.414 175.340 174.900 0.043 0.000 1.012 525 G CA 0.051 45.158 45.100 0.013 0.000 0.618 525 G HN 1.014 nan 8.290 nan 0.000 0.521 526 A N 0.094 122.950 122.820 0.060 0.000 2.332 526 A HA 0.785 5.106 4.320 0.001 0.000 0.258 526 A C 0.604 178.281 177.584 0.156 0.000 1.087 526 A CA 1.011 53.104 52.037 0.094 0.000 0.802 526 A CB 0.777 19.835 19.000 0.095 0.000 1.042 526 A HN 1.004 nan 8.150 nan 0.000 0.489 527 S N -0.952 114.843 115.700 0.160 0.000 2.638 527 S HA 0.599 5.070 4.470 0.001 0.000 0.298 527 S C -0.673 174.040 174.600 0.187 0.000 1.111 527 S CA -0.510 57.810 58.200 0.200 0.000 1.027 527 S CB 1.660 64.939 63.200 0.132 0.000 1.064 527 S HN 1.039 nan 8.310 nan 0.000 0.525 528 V N 1.802 121.814 119.914 0.163 0.000 2.604 528 V HA 0.449 4.570 4.120 0.001 0.000 0.305 528 V C -1.373 174.733 176.094 0.019 0.000 1.043 528 V CA -0.759 61.580 62.300 0.065 0.000 0.888 528 V CB 1.907 33.698 31.823 -0.054 0.000 0.995 528 V HN 0.857 nan 8.190 nan 0.000 0.429 529 D N 6.276 126.692 120.400 0.028 0.000 2.274 529 D HA 0.444 5.084 4.640 0.001 0.000 0.239 529 D C -0.642 175.641 176.300 -0.028 0.000 1.104 529 D CA 0.078 54.099 54.000 0.035 0.000 0.840 529 D CB 1.808 42.660 40.800 0.086 0.000 1.100 529 D HN 0.397 nan 8.370 nan 0.000 0.477 530 L N 1.779 122.949 121.223 -0.088 0.000 2.346 530 L HA 0.399 4.739 4.340 0.001 0.000 0.274 530 L C 0.233 176.878 176.870 -0.376 0.000 1.007 530 L CA -0.688 54.046 54.840 -0.176 0.000 0.818 530 L CB 2.427 44.382 42.059 -0.174 0.000 1.284 530 L HN 0.164 nan 8.230 nan 0.000 0.424 531 E N 3.628 123.594 120.200 -0.390 0.000 2.199 531 E HA 0.593 4.944 4.350 0.001 0.000 0.265 531 E C -1.693 174.752 176.600 -0.258 0.000 0.882 531 E CA -0.508 55.593 56.400 -0.498 0.000 0.759 531 E CB 2.080 31.491 29.700 -0.482 0.000 1.148 531 E HN 0.439 nan 8.360 nan 0.000 0.412 532 L N 1.919 123.015 121.223 -0.210 0.000 2.354 532 L HA 0.605 4.946 4.340 0.001 0.000 0.264 532 L C -0.497 176.299 176.870 -0.123 0.000 1.008 532 L CA -1.067 53.682 54.840 -0.151 0.000 0.819 532 L CB 2.231 44.200 42.059 -0.151 0.000 1.339 532 L HN 0.472 nan 8.230 nan 0.000 0.420 533 C N 2.165 121.394 119.300 -0.119 0.000 2.369 533 C HA 0.867 5.328 4.460 0.001 0.000 0.322 533 C C -0.099 174.827 174.990 -0.107 0.000 1.258 533 C CA -0.385 58.566 59.018 -0.113 0.000 1.487 533 C CB 0.857 28.513 27.740 -0.139 0.000 2.165 533 C HN 0.996 nan 8.230 nan 0.000 0.483 534 R N 0.000 120.450 120.500 -0.083 0.000 2.786 534 R HA 0.000 4.341 4.340 0.001 0.000 0.208 534 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 534 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 534 R HN 0.000 nan 8.270 nan 0.000 0.535