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 3nbm_1_A DATA FIRST_RESID 454 DATA SEQUENCE KELKVLVLCA GSGTSAQLAN AINEGANLTE VRVIANSGAY GAHYDIXGVY DATA SEQUENCE DLIILAPQVR SYYREXKVDA ERLGIQIVAT RGXEYIHLTK SPSKALQFVL DATA SEQUENCE EHYQ 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 454 K HA 0.000 nan 4.320 nan 0.000 0.191 454 K C 0.000 176.587 176.600 -0.021 0.000 0.988 454 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 454 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 455 E N 1.375 121.557 120.200 -0.031 0.000 2.376 455 E HA 0.313 4.663 4.350 -0.000 0.000 0.266 455 E C -0.298 176.262 176.600 -0.066 0.000 1.009 455 E CA -0.558 55.820 56.400 -0.037 0.000 0.902 455 E CB 0.583 30.263 29.700 -0.032 0.000 0.972 455 E HN 0.563 nan 8.360 nan 0.000 0.439 456 L N 5.302 126.478 121.223 -0.079 0.000 2.410 456 L HA 0.111 4.451 4.340 -0.000 0.000 0.273 456 L C -0.715 176.098 176.870 -0.095 0.000 1.144 456 L CA 0.444 55.195 54.840 -0.149 0.000 0.863 456 L CB 0.399 42.355 42.059 -0.172 0.000 1.140 456 L HN 0.377 nan 8.230 nan 0.000 0.463 457 K N 5.343 125.684 120.400 -0.099 0.000 2.265 457 K HA 0.514 4.834 4.320 -0.000 0.000 0.267 457 K C -1.202 175.515 176.600 0.196 0.000 0.994 457 K CA -0.528 55.770 56.287 0.018 0.000 0.860 457 K CB 1.817 34.228 32.500 -0.148 0.000 1.099 457 K HN 0.382 nan 8.250 nan 0.000 0.448 458 V N 3.816 123.877 119.914 0.245 0.000 2.495 458 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 458 V C -0.682 175.423 176.094 0.017 0.000 1.031 458 V CA -1.097 61.293 62.300 0.150 0.000 0.871 458 V CB 1.834 33.702 31.823 0.076 0.000 0.988 458 V HN 0.548 nan 8.190 nan 0.000 0.432 459 L N 6.069 127.145 121.223 -0.246 0.000 2.325 459 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 459 L C -0.557 176.187 176.870 -0.211 0.000 1.004 459 L CA -0.065 54.473 54.840 -0.503 0.000 0.823 459 L CB 1.827 43.257 42.059 -1.048 0.000 1.236 459 L HN 0.462 nan 8.230 nan 0.000 0.415 460 V N 6.436 126.273 119.914 -0.129 0.000 2.394 460 V HA 0.464 4.584 4.120 -0.000 0.000 0.282 460 V C 0.049 176.108 176.094 -0.060 0.000 1.031 460 V CA -0.516 61.763 62.300 -0.035 0.000 0.881 460 V CB 1.287 33.132 31.823 0.037 0.000 0.982 460 V HN 0.598 nan 8.190 nan 0.000 0.451 461 L N 5.282 126.476 121.223 -0.048 0.000 2.329 461 L HA 0.748 5.087 4.340 -0.000 0.000 0.279 461 L C 0.105 176.957 176.870 -0.029 0.000 1.014 461 L CA -0.376 54.430 54.840 -0.057 0.000 0.814 461 L CB 1.802 43.811 42.059 -0.083 0.000 1.257 461 L HN 0.937 nan 8.230 nan 0.000 0.424 462 C N 0.135 119.420 119.300 -0.025 0.000 3.157 462 C HA 0.860 5.320 4.460 -0.000 0.000 0.368 462 C C 1.105 176.096 174.990 0.000 0.000 1.623 462 C CA -0.308 58.688 59.018 -0.036 0.000 1.530 462 C CB 1.279 28.989 27.740 -0.051 0.000 2.152 462 C HN 0.864 nan 8.230 nan 0.000 0.456 463 A N -0.763 122.055 122.820 -0.003 0.000 2.337 463 A HA 0.569 4.889 4.320 -0.000 0.000 0.227 463 A C 1.560 179.156 177.584 0.020 0.000 1.259 463 A CA 0.992 53.044 52.037 0.026 0.000 0.870 463 A CB -1.225 17.795 19.000 0.033 0.000 0.927 463 A HN 2.766 nan 8.150 nan 0.000 0.497 464 G N -0.682 108.123 108.800 0.007 0.000 2.179 464 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.220 464 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.220 464 G C 1.179 176.081 174.900 0.004 0.000 0.990 464 G CA 0.888 45.992 45.100 0.007 0.000 0.646 464 G HN 1.300 nan 8.290 nan 0.000 0.517 465 S N -0.258 115.442 115.700 -0.001 0.000 2.453 465 S HA 0.364 4.834 4.470 -0.000 0.000 0.231 465 S C 2.353 176.955 174.600 0.004 0.000 1.005 465 S CA 1.719 59.919 58.200 -0.001 0.000 0.949 465 S CB 0.028 63.224 63.200 -0.007 0.000 0.774 465 S HN 2.397 nan 8.310 nan 0.000 0.510 466 G N 0.063 108.866 108.800 0.005 0.000 2.176 466 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.232 466 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.232 466 G C 0.785 175.701 174.900 0.027 0.000 0.986 466 G CA 0.754 45.861 45.100 0.012 0.000 0.643 466 G HN 0.576 nan 8.290 nan 0.000 0.522 467 T N 1.339 115.910 114.554 0.028 0.000 2.803 467 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 467 T C 2.803 177.588 174.700 0.141 0.000 1.052 467 T CA 2.816 64.960 62.100 0.074 0.000 1.136 467 T CB -0.434 68.452 68.868 0.031 0.000 0.864 467 T HN 1.237 nan 8.240 nan 0.000 0.467 468 S N 1.208 116.959 115.700 0.085 0.000 2.383 468 S HA -0.041 4.429 4.470 -0.000 0.000 0.229 468 S C 2.403 177.053 174.600 0.083 0.000 1.030 468 S CA 1.157 59.423 58.200 0.110 0.000 1.002 468 S CB -0.836 62.383 63.200 0.032 0.000 0.829 468 S HN 0.621 nan 8.310 nan 0.000 0.467 469 A N 1.504 124.353 122.820 0.047 0.000 1.972 469 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 469 A C 2.388 179.981 177.584 0.015 0.000 1.169 469 A CA 1.309 53.360 52.037 0.023 0.000 0.635 469 A CB -0.576 18.433 19.000 0.015 0.000 0.810 469 A HN 0.477 nan 8.150 nan 0.000 0.446 470 Q N -0.954 118.864 119.800 0.030 0.000 2.084 470 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 470 Q C 2.100 178.054 176.000 -0.077 0.000 0.978 470 Q CA 1.425 57.221 55.803 -0.011 0.000 0.844 470 Q CB -0.565 28.180 28.738 0.012 0.000 0.898 470 Q HN 0.604 nan 8.270 nan 0.000 0.426 471 L N 0.550 121.717 121.223 -0.094 0.000 2.072 471 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 471 L C 2.140 178.960 176.870 -0.084 0.000 1.079 471 L CA 1.874 56.599 54.840 -0.192 0.000 0.752 471 L CB -0.882 40.998 42.059 -0.297 0.000 0.906 471 L HN 0.109 nan 8.230 nan 0.000 0.436 472 A N -0.189 122.616 122.820 -0.026 0.000 1.908 472 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 472 A C 2.078 179.652 177.584 -0.017 0.000 1.181 472 A CA 2.018 54.049 52.037 -0.011 0.000 0.627 472 A CB -0.843 18.157 19.000 0.000 0.000 0.818 472 A HN 0.604 nan 8.150 nan 0.000 0.445 473 N N 0.430 119.116 118.700 -0.023 0.000 2.120 473 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 473 N C 1.887 177.375 175.510 -0.035 0.000 1.024 473 N CA 1.655 54.691 53.050 -0.024 0.000 0.852 473 N CB -0.665 37.807 38.487 -0.024 0.000 1.003 473 N HN 0.484 nan 8.380 nan 0.000 0.424 474 A N 1.175 123.959 122.820 -0.060 0.000 1.902 474 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 474 A C 2.355 179.911 177.584 -0.047 0.000 1.181 474 A CA 0.930 52.924 52.037 -0.071 0.000 0.623 474 A CB -0.689 18.238 19.000 -0.122 0.000 0.818 474 A HN 0.213 nan 8.150 nan 0.000 0.443 475 I N 0.117 120.665 120.570 -0.037 0.000 2.179 475 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 475 I C 2.150 178.268 176.117 0.003 0.000 1.088 475 I CA 1.308 62.606 61.300 -0.003 0.000 1.357 475 I CB -0.466 37.544 38.000 0.016 0.000 1.051 475 I HN 0.306 nan 8.210 nan 0.000 0.409 476 N N 0.540 119.239 118.700 -0.001 0.000 2.166 476 N HA -0.229 4.511 4.740 -0.000 0.000 0.186 476 N C 1.767 177.276 175.510 -0.002 0.000 1.019 476 N CA 1.281 54.333 53.050 0.003 0.000 0.856 476 N CB -0.310 38.179 38.487 0.004 0.000 0.993 476 N HN 0.467 nan 8.380 nan 0.000 0.426 477 E N 0.246 120.440 120.200 -0.010 0.000 2.072 477 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 477 E C 1.950 178.545 176.600 -0.009 0.000 0.985 477 E CA 1.188 57.581 56.400 -0.012 0.000 0.801 477 E CB -0.246 29.442 29.700 -0.020 0.000 0.750 477 E HN 0.339 nan 8.360 nan 0.000 0.452 478 G N 0.693 109.488 108.800 -0.009 0.000 2.418 478 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 478 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 478 G C 1.664 176.568 174.900 0.006 0.000 1.158 478 G CA 0.925 46.024 45.100 -0.002 0.000 0.771 478 G HN 0.416 nan 8.290 nan 0.000 0.545 479 A N 1.215 124.041 122.820 0.010 0.000 1.902 479 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 479 A C 2.157 179.746 177.584 0.008 0.000 1.181 479 A CA 2.213 54.257 52.037 0.012 0.000 0.623 479 A CB -0.655 18.354 19.000 0.014 0.000 0.818 479 A HN 0.472 nan 8.150 nan 0.000 0.443 480 N N -0.026 118.677 118.700 0.004 0.000 2.084 480 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 480 N C 1.553 177.065 175.510 0.002 0.000 1.030 480 N CA 1.796 54.847 53.050 0.002 0.000 0.849 480 N CB -0.384 38.104 38.487 0.000 0.000 1.012 480 N HN 0.449 nan 8.380 nan 0.000 0.423 481 L N -0.676 120.547 121.223 0.001 0.000 2.093 481 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 481 L C 1.650 178.522 176.870 0.003 0.000 1.085 481 L CA 1.225 56.066 54.840 0.000 0.000 0.755 481 L CB -0.508 41.550 42.059 -0.003 0.000 0.904 481 L HN 0.262 nan 8.230 nan 0.000 0.435 482 T N -1.646 112.911 114.554 0.006 0.000 3.081 482 T HA 0.006 4.356 4.350 -0.000 0.000 0.255 482 T C 0.317 175.022 174.700 0.009 0.000 1.113 482 T CA -0.030 62.075 62.100 0.008 0.000 1.082 482 T CB -0.069 68.806 68.868 0.013 0.000 0.939 482 T HN 0.341 nan 8.240 nan 0.000 0.506 483 E N 0.504 120.708 120.200 0.007 0.000 2.271 483 E HA -0.125 4.224 4.350 -0.000 0.000 0.223 483 E C -0.348 176.257 176.600 0.009 0.000 1.223 483 E CA -0.024 56.380 56.400 0.007 0.000 0.704 483 E CB -1.950 27.753 29.700 0.006 0.000 1.194 483 E HN 0.542 nan 8.360 nan 0.000 0.375 484 V N -2.749 117.171 119.914 0.011 0.000 2.815 484 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 484 V C 0.373 176.472 176.094 0.010 0.000 1.064 484 V CA -1.073 61.235 62.300 0.013 0.000 0.952 484 V CB 2.024 33.858 31.823 0.019 0.000 1.020 484 V HN 0.207 nan 8.190 nan 0.000 0.439 485 R N 2.263 122.768 120.500 0.008 0.000 2.891 485 R HA 0.633 4.973 4.340 -0.000 0.000 0.248 485 R C -1.213 175.084 176.300 -0.005 0.000 1.439 485 R CA -0.139 55.962 56.100 0.001 0.000 1.288 485 R CB 0.692 30.991 30.300 -0.002 0.000 1.212 485 R HN 0.645 nan 8.270 nan 0.000 0.605 486 V N 3.736 123.650 119.914 -0.000 0.000 2.808 486 V HA 0.418 4.538 4.120 -0.000 0.000 0.308 486 V C -0.853 175.246 176.094 0.009 0.000 1.099 486 V CA -1.015 61.285 62.300 0.000 0.000 0.920 486 V CB 2.365 34.196 31.823 0.012 0.000 1.014 486 V HN 0.423 nan 8.190 nan 0.000 0.425 487 I N 3.375 123.955 120.570 0.016 0.000 2.545 487 I HA 0.903 5.073 4.170 -0.000 0.000 0.292 487 I C -0.105 176.053 176.117 0.068 0.000 1.040 487 I CA -0.421 60.900 61.300 0.035 0.000 1.068 487 I CB 1.813 39.832 38.000 0.031 0.000 1.251 487 I HN 0.796 nan 8.210 nan 0.000 0.424 488 A N 5.604 128.461 122.820 0.061 0.000 2.342 488 A HA 0.805 5.124 4.320 -0.000 0.000 0.323 488 A C -0.920 176.699 177.584 0.058 0.000 1.125 488 A CA -0.593 51.482 52.037 0.064 0.000 0.785 488 A CB 0.522 19.543 19.000 0.035 0.000 1.221 488 A HN 0.829 nan 8.150 nan 0.000 0.463 489 N N -0.175 118.554 118.700 0.049 0.000 2.457 489 N HA 0.708 5.447 4.740 -0.000 0.000 0.290 489 N C -0.497 174.982 175.510 -0.053 0.000 1.232 489 N CA -0.471 52.588 53.050 0.016 0.000 0.852 489 N CB 1.941 40.471 38.487 0.072 0.000 1.313 489 N HN 0.721 nan 8.380 nan 0.000 0.522 490 S N -0.939 114.738 115.700 -0.039 0.000 2.600 490 S HA 0.933 5.403 4.470 -0.000 0.000 0.300 490 S C -0.295 174.272 174.600 -0.056 0.000 1.087 490 S CA -0.800 57.371 58.200 -0.047 0.000 0.965 490 S CB 1.918 65.111 63.200 -0.011 0.000 1.089 490 S HN 0.730 nan 8.310 nan 0.000 0.496 491 G N -0.331 108.430 108.800 -0.065 0.000 2.559 491 G HA2 0.694 4.654 3.960 -0.000 0.000 0.291 491 G HA3 0.694 4.654 3.960 -0.000 0.000 0.291 491 G C -1.300 173.567 174.900 -0.055 0.000 1.424 491 G CA -0.407 44.657 45.100 -0.060 0.000 0.786 491 G HN 1.203 nan 8.290 nan 0.000 0.485 492 A N -0.457 122.336 122.820 -0.044 0.000 2.309 492 A HA 0.614 4.934 4.320 -0.000 0.000 0.298 492 A C -0.587 176.964 177.584 -0.054 0.000 1.165 492 A CA -0.483 51.538 52.037 -0.028 0.000 0.821 492 A CB 0.463 19.457 19.000 -0.010 0.000 1.102 492 A HN 1.111 nan 8.150 nan 0.000 0.500 493 Y N 1.848 122.044 120.300 -0.172 0.000 2.632 493 Y HA 0.331 4.881 4.550 -0.000 0.000 0.329 493 Y C 1.421 177.226 175.900 -0.158 0.000 1.174 493 Y CA 1.738 59.672 58.100 -0.277 0.000 1.469 493 Y CB 0.365 38.584 38.460 -0.403 0.000 1.242 493 Y HN 1.294 nan 8.280 nan 0.000 0.540 494 G N 2.895 111.502 108.800 -0.321 0.000 2.278 494 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.210 494 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.210 494 G C 0.727 175.493 174.900 -0.224 0.000 1.000 494 G CA 0.021 44.977 45.100 -0.240 0.000 0.635 494 G HN 1.237 nan 8.290 nan 0.000 0.495 495 A N 0.880 123.602 122.820 -0.163 0.000 2.345 495 A HA 0.507 4.827 4.320 -0.000 0.000 0.225 495 A C 1.467 178.945 177.584 -0.177 0.000 1.243 495 A CA 1.339 53.301 52.037 -0.125 0.000 0.875 495 A CB -0.515 18.451 19.000 -0.058 0.000 0.929 495 A HN 1.033 nan 8.150 nan 0.000 0.502 496 H N -3.290 115.512 119.070 -0.446 0.000 2.705 496 H HA 0.121 4.677 4.556 -0.001 0.000 0.269 496 H C 0.859 176.012 175.328 -0.292 0.000 0.998 496 H CA 0.261 56.080 56.048 -0.382 0.000 1.193 496 H CB -0.466 28.998 29.762 -0.497 0.000 1.485 496 H HN 0.410 nan 8.280 nan 0.000 0.521 497 Y N 2.102 121.975 120.300 -0.713 0.000 2.274 497 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 497 Y C 1.753 177.528 175.900 -0.209 0.000 1.145 497 Y CA 1.453 59.245 58.100 -0.514 0.000 1.203 497 Y CB 0.090 38.292 38.460 -0.430 0.000 0.984 497 Y HN 0.261 nan 8.280 nan 0.000 0.533 498 D N -0.149 120.248 120.400 -0.005 0.000 2.301 498 D HA 0.091 4.731 4.640 -0.000 0.000 0.206 498 D C 0.951 177.269 176.300 0.029 0.000 0.979 498 D CA 0.438 54.447 54.000 0.015 0.000 0.874 498 D CB 0.097 40.903 40.800 0.009 0.000 0.968 498 D HN 0.358 nan 8.370 nan 0.000 0.510 502 V N 0.807 120.717 119.914 -0.007 0.000 2.809 502 V HA 0.159 4.278 4.120 -0.000 0.000 0.256 502 V C 0.974 176.853 176.094 -0.358 0.000 1.080 502 V CA 0.970 63.144 62.300 -0.210 0.000 1.102 502 V CB -0.651 30.965 31.823 -0.344 0.000 0.705 502 V HN 0.332 nan 8.190 nan 0.000 0.475 503 Y N -0.084 120.217 120.300 0.003 0.000 2.419 503 Y HA 0.330 4.880 4.550 -0.000 0.000 0.328 503 Y C 1.280 177.178 175.900 -0.003 0.000 1.162 503 Y CA -0.800 57.295 58.100 -0.008 0.000 1.174 503 Y CB 0.856 39.317 38.460 0.000 0.000 1.228 503 Y HN -0.028 nan 8.280 nan 0.000 0.473 504 D N 0.731 121.187 120.400 0.093 0.000 2.324 504 D HA 0.059 4.699 4.640 -0.000 0.000 0.212 504 D C -0.503 175.870 176.300 0.123 0.000 0.984 504 D CA 0.847 54.857 54.000 0.017 0.000 0.885 504 D CB 0.691 41.288 40.800 -0.337 0.000 0.996 504 D HN 0.203 nan 8.370 nan 0.000 0.505 505 L N 0.988 122.274 121.223 0.104 0.000 2.436 505 L HA 0.436 4.776 4.340 -0.000 0.000 0.268 505 L C -1.629 175.307 176.870 0.111 0.000 0.974 505 L CA -0.549 54.380 54.840 0.149 0.000 0.826 505 L CB 2.175 44.313 42.059 0.131 0.000 1.291 505 L HN -0.214 nan 8.230 nan 0.000 0.406 506 I N 5.976 126.606 120.570 0.100 0.000 2.406 506 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 506 I C -0.718 175.446 176.117 0.078 0.000 0.999 506 I CA -0.527 60.795 61.300 0.037 0.000 1.124 506 I CB 1.873 39.877 38.000 0.007 0.000 1.289 506 I HN 0.485 nan 8.210 nan 0.000 0.441 507 I N 6.741 127.351 120.570 0.068 0.000 2.362 507 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 507 I C -0.434 175.735 176.117 0.087 0.000 0.994 507 I CA -0.565 60.807 61.300 0.120 0.000 1.158 507 I CB 1.542 39.645 38.000 0.171 0.000 1.315 507 I HN 0.311 nan 8.210 nan 0.000 0.451 508 L N 6.094 127.375 121.223 0.097 0.000 2.290 508 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 508 L C 0.800 177.659 176.870 -0.019 0.000 1.078 508 L CA -0.331 54.538 54.840 0.049 0.000 0.815 508 L CB 1.127 43.237 42.059 0.084 0.000 1.162 508 L HN 0.689 nan 8.230 nan 0.000 0.435 509 A N 5.637 128.383 122.820 -0.124 0.000 2.386 509 A HA 0.299 4.619 4.320 -0.000 0.000 0.246 509 A C -1.566 175.812 177.584 -0.343 0.000 1.089 509 A CA -0.954 50.821 52.037 -0.437 0.000 0.790 509 A CB -0.145 18.545 19.000 -0.517 0.000 1.042 509 A HN 0.612 nan 8.150 nan 0.000 0.497 510 P HA -0.167 nan 4.420 nan 0.000 0.216 510 P C 1.002 178.202 177.300 -0.166 0.000 1.150 510 P CA 1.603 64.559 63.100 -0.241 0.000 0.843 510 P CB 0.089 31.648 31.700 -0.234 0.000 0.787 511 Q N -0.925 118.774 119.800 -0.170 0.000 2.482 511 Q HA 0.005 4.344 4.340 -0.000 0.000 0.209 511 Q C 1.025 176.989 176.000 -0.061 0.000 0.961 511 Q CA 0.627 56.368 55.803 -0.103 0.000 0.945 511 Q CB -0.059 28.627 28.738 -0.086 0.000 1.012 511 Q HN 0.237 nan 8.270 nan 0.000 0.515 512 V N -3.452 116.426 119.914 -0.060 0.000 3.085 512 V HA 0.254 4.374 4.120 -0.000 0.000 0.345 512 V C 1.431 177.511 176.094 -0.023 0.000 1.397 512 V CA -0.270 62.041 62.300 0.017 0.000 1.165 512 V CB 0.158 31.981 31.823 0.000 0.000 1.153 512 V HN 0.101 nan 8.190 nan 0.000 0.495 513 R N 2.252 122.707 120.500 -0.074 0.000 2.127 513 R HA -0.149 4.190 4.340 -0.000 0.000 0.238 513 R C 2.344 178.595 176.300 -0.083 0.000 1.134 513 R CA 1.950 58.015 56.100 -0.059 0.000 0.975 513 R CB -0.230 30.021 30.300 -0.083 0.000 0.865 513 R HN 0.798 nan 8.270 nan 0.000 0.447 514 S N -0.854 114.711 115.700 -0.225 0.000 2.469 514 S HA -0.139 4.330 4.470 -0.000 0.000 0.238 514 S C 1.071 175.433 174.600 -0.398 0.000 0.998 514 S CA 0.657 58.656 58.200 -0.335 0.000 0.957 514 S CB -0.253 62.656 63.200 -0.484 0.000 0.764 514 S HN 0.463 nan 8.310 nan 0.000 0.514 515 Y N -0.159 120.049 120.300 -0.153 0.000 2.466 515 Y HA 0.299 4.849 4.550 -0.000 0.000 0.272 515 Y C 1.816 177.708 175.900 -0.013 0.000 1.169 515 Y CA -1.024 56.969 58.100 -0.178 0.000 1.285 515 Y CB -0.738 37.316 38.460 -0.676 0.000 1.078 515 Y HN 0.326 nan 8.280 nan 0.000 0.523 516 Y N 1.576 121.894 120.300 0.030 0.000 2.081 516 Y HA -0.353 4.196 4.550 -0.001 0.000 0.280 516 Y C 2.611 178.560 175.900 0.082 0.000 1.163 516 Y CA 2.828 60.962 58.100 0.057 0.000 1.135 516 Y CB -0.545 37.929 38.460 0.023 0.000 0.970 516 Y HN 0.081 nan 8.280 nan 0.000 0.498 517 R N 1.523 122.050 120.500 0.045 0.000 2.083 517 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 517 R C 1.375 177.655 176.300 -0.033 0.000 1.137 517 R CA 1.642 57.719 56.100 -0.039 0.000 0.951 517 R CB -1.770 28.570 30.300 0.066 0.000 0.851 517 R HN 0.769 nan 8.270 nan 0.000 0.434 521 V N 2.295 122.197 119.914 -0.021 0.000 2.343 521 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 521 V C 1.254 177.371 176.094 0.037 0.000 1.051 521 V CA 2.418 64.727 62.300 0.014 0.000 1.036 521 V CB -0.397 31.441 31.823 0.026 0.000 0.654 521 V HN 0.319 nan 8.190 nan 0.000 0.451 522 D N 0.639 121.080 120.400 0.069 0.000 2.178 522 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 522 D C 2.095 178.441 176.300 0.077 0.000 0.980 522 D CA 1.605 55.660 54.000 0.093 0.000 0.842 522 D CB -0.225 40.674 40.800 0.166 0.000 0.948 522 D HN 0.479 nan 8.370 nan 0.000 0.472 523 A N 0.545 123.403 122.820 0.063 0.000 2.167 523 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 523 A C 1.970 179.582 177.584 0.046 0.000 1.151 523 A CA 0.651 52.724 52.037 0.060 0.000 0.735 523 A CB -0.288 18.742 19.000 0.050 0.000 0.802 523 A HN 0.140 nan 8.150 nan 0.000 0.467 524 E N -0.398 119.822 120.200 0.034 0.000 2.110 524 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 524 E C 2.561 179.178 176.600 0.029 0.000 0.988 524 E CA 1.537 57.952 56.400 0.026 0.000 0.804 524 E CB -0.191 29.521 29.700 0.019 0.000 0.745 524 E HN 0.645 nan 8.360 nan 0.000 0.458 525 R N 0.447 120.965 120.500 0.031 0.000 2.189 525 R HA -0.039 4.300 4.340 -0.000 0.000 0.218 525 R C 1.953 178.273 176.300 0.033 0.000 1.074 525 R CA 1.122 57.239 56.100 0.028 0.000 0.991 525 R CB -0.829 29.486 30.300 0.026 0.000 0.883 525 R HN 0.040 nan 8.270 nan 0.000 0.457 526 L N -1.396 119.853 121.223 0.043 0.000 2.463 526 L HA 0.413 4.753 4.340 -0.000 0.000 0.219 526 L C 1.891 178.796 176.870 0.058 0.000 1.088 526 L CA 1.006 55.876 54.840 0.051 0.000 0.849 526 L CB 0.198 42.296 42.059 0.064 0.000 1.012 526 L HN 0.457 nan 8.230 nan 0.000 0.468 527 G N 0.752 109.584 108.800 0.054 0.000 2.179 527 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 527 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 527 G C 0.362 175.315 174.900 0.089 0.000 1.010 527 G CA 0.164 45.298 45.100 0.057 0.000 0.736 527 G HN 0.303 nan 8.290 nan 0.000 0.513 528 I N 0.556 121.188 120.570 0.103 0.000 2.692 528 I HA 0.124 4.293 4.170 -0.000 0.000 0.284 528 I C 0.798 177.003 176.117 0.146 0.000 1.159 528 I CA -0.243 61.144 61.300 0.145 0.000 1.423 528 I CB 0.624 38.702 38.000 0.130 0.000 1.380 528 I HN 0.066 nan 8.210 nan 0.000 0.580 529 Q N 5.723 125.649 119.800 0.210 0.000 2.288 529 Q HA 0.459 4.799 4.340 -0.000 0.000 0.254 529 Q C -0.585 175.516 176.000 0.168 0.000 0.932 529 Q CA -0.250 55.665 55.803 0.187 0.000 0.902 529 Q CB 1.954 30.850 28.738 0.263 0.000 1.203 529 Q HN 0.358 nan 8.270 nan 0.000 0.415 530 I N 1.983 122.644 120.570 0.152 0.000 2.498 530 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 530 I C -0.354 175.918 176.117 0.258 0.000 1.032 530 I CA -0.892 60.507 61.300 0.164 0.000 1.073 530 I CB 1.689 39.734 38.000 0.077 0.000 1.251 530 I HN 0.247 nan 8.210 nan 0.000 0.426 531 V N 5.246 125.301 119.914 0.235 0.000 2.709 531 V HA 0.894 5.014 4.120 -0.000 0.000 0.308 531 V C -0.594 175.616 176.094 0.194 0.000 1.062 531 V CA -0.302 62.111 62.300 0.188 0.000 0.901 531 V CB 1.937 33.725 31.823 -0.058 0.000 1.003 531 V HN 0.930 nan 8.190 nan 0.000 0.425 532 A N 4.218 127.088 122.820 0.084 0.000 2.325 532 A HA 0.955 5.275 4.320 -0.000 0.000 0.333 532 A C 0.087 177.679 177.584 0.013 0.000 1.155 532 A CA 0.024 52.071 52.037 0.016 0.000 0.814 532 A CB 1.570 20.475 19.000 -0.159 0.000 1.206 532 A HN 1.362 nan 8.150 nan 0.000 0.482 533 T N -0.457 114.107 114.554 0.016 0.000 2.930 533 T HA 0.789 5.139 4.350 -0.000 0.000 0.290 533 T C -0.216 174.470 174.700 -0.022 0.000 1.052 533 T CA -0.828 61.290 62.100 0.030 0.000 1.017 533 T CB 1.349 70.272 68.868 0.092 0.000 1.137 533 T HN 0.713 nan 8.240 nan 0.000 0.511 534 R N -0.384 120.117 120.500 0.001 0.000 2.873 534 R HA 0.702 5.042 4.340 -0.000 0.000 0.264 534 R C 0.955 177.263 176.300 0.013 0.000 1.026 534 R CA -0.904 55.187 56.100 -0.016 0.000 1.002 534 R CB 1.330 31.621 30.300 -0.015 0.000 1.174 534 R HN 0.959 nan 8.270 nan 0.000 0.488 538 Y N 2.281 122.525 120.300 -0.093 0.000 2.145 538 Y HA -0.106 4.444 4.550 -0.000 0.000 0.286 538 Y C 2.127 177.974 175.900 -0.088 0.000 1.145 538 Y CA 2.228 60.247 58.100 -0.136 0.000 1.148 538 Y CB 0.040 38.433 38.460 -0.112 0.000 0.981 538 Y HN 0.161 nan 8.280 nan 0.000 0.507 539 I N -0.010 120.625 120.570 0.109 0.000 2.226 539 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 539 I C 2.326 178.425 176.117 -0.030 0.000 1.100 539 I CA 1.968 63.290 61.300 0.037 0.000 1.374 539 I CB -1.596 36.457 38.000 0.088 0.000 1.057 539 I HN 0.386 nan 8.210 nan 0.000 0.413 540 H N 1.304 120.323 119.070 -0.085 0.000 2.352 540 H HA -0.135 4.421 4.556 0.000 0.000 0.299 540 H C 2.225 177.470 175.328 -0.139 0.000 1.097 540 H CA 1.733 57.728 56.048 -0.088 0.000 1.311 540 H CB -0.170 29.557 29.762 -0.058 0.000 1.377 540 H HN 0.216 nan 8.280 nan 0.000 0.504 541 L N -0.222 120.880 121.223 -0.202 0.000 2.083 541 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 541 L C 2.686 179.355 176.870 -0.334 0.000 1.083 541 L CA 1.701 56.352 54.840 -0.314 0.000 0.752 541 L CB -0.837 40.955 42.059 -0.446 0.000 0.899 541 L HN 0.524 nan 8.230 nan 0.000 0.433 542 T N -3.423 110.908 114.554 -0.371 0.000 2.929 542 T HA -0.124 4.226 4.350 -0.000 0.000 0.271 542 T C 1.687 176.271 174.700 -0.194 0.000 1.085 542 T CA 0.729 62.652 62.100 -0.295 0.000 1.125 542 T CB -0.106 68.603 68.868 -0.265 0.000 0.874 542 T HN 0.102 nan 8.240 nan 0.000 0.494 543 K N 1.051 121.329 120.400 -0.204 0.000 2.404 543 K HA 0.292 4.612 4.320 -0.000 0.000 0.194 543 K C 0.550 177.038 176.600 -0.188 0.000 1.023 543 K CA 0.067 56.252 56.287 -0.170 0.000 1.094 543 K CB 0.675 33.083 32.500 -0.152 0.000 0.841 543 K HN 0.393 nan 8.250 nan 0.000 0.523 544 S N 1.188 116.757 115.700 -0.218 0.000 2.721 544 S HA 0.327 4.797 4.470 -0.000 0.000 0.264 544 S C -2.366 172.159 174.600 -0.125 0.000 1.161 544 S CA -1.404 56.688 58.200 -0.181 0.000 1.113 544 S CB 1.300 64.348 63.200 -0.253 0.000 1.079 544 S HN -0.193 nan 8.310 nan 0.000 0.479 545 P HA -0.088 nan 4.420 nan 0.000 0.216 545 P C 1.399 178.680 177.300 -0.031 0.000 1.153 545 P CA 1.148 64.215 63.100 -0.055 0.000 0.858 545 P CB 0.178 31.854 31.700 -0.040 0.000 0.789 546 S N -0.454 115.230 115.700 -0.028 0.000 2.368 546 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 546 S C 1.733 176.342 174.600 0.015 0.000 1.030 546 S CA 1.337 59.536 58.200 -0.002 0.000 0.999 546 S CB -0.614 62.585 63.200 -0.001 0.000 0.844 546 S HN 0.280 nan 8.310 nan 0.000 0.459 547 K N 1.400 121.797 120.400 -0.005 0.000 2.097 547 K HA 0.063 4.383 4.320 -0.000 0.000 0.205 547 K C 2.402 179.038 176.600 0.060 0.000 1.050 547 K CA 1.032 57.339 56.287 0.033 0.000 0.938 547 K CB -0.295 32.203 32.500 -0.002 0.000 0.718 547 K HN 0.319 nan 8.250 nan 0.000 0.442 548 A N 1.470 124.285 122.820 -0.007 0.000 1.902 548 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 548 A C 2.116 179.763 177.584 0.106 0.000 1.181 548 A CA 1.224 53.262 52.037 0.001 0.000 0.623 548 A CB -0.533 18.420 19.000 -0.079 0.000 0.818 548 A HN 0.237 nan 8.150 nan 0.000 0.443 549 L N -0.220 121.047 121.223 0.073 0.000 2.017 549 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 549 L C 2.549 179.492 176.870 0.122 0.000 1.073 549 L CA 2.646 57.538 54.840 0.086 0.000 0.745 549 L CB -0.712 41.377 42.059 0.050 0.000 0.894 549 L HN 0.607 nan 8.230 nan 0.000 0.432 550 Q N -1.392 118.480 119.800 0.121 0.000 2.135 550 Q HA -0.289 4.051 4.340 -0.000 0.000 0.204 550 Q C 2.284 178.397 176.000 0.187 0.000 0.981 550 Q CA 2.197 58.076 55.803 0.126 0.000 0.856 550 Q CB -0.407 28.396 28.738 0.108 0.000 0.902 550 Q HN 0.565 nan 8.270 nan 0.000 0.425 551 F N 0.232 120.243 119.950 0.100 0.000 2.095 551 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 551 F C 1.950 177.903 175.800 0.255 0.000 1.104 551 F CA 1.473 59.582 58.000 0.182 0.000 1.232 551 F CB -0.315 38.751 39.000 0.110 0.000 0.987 551 F HN -0.095 nan 8.300 nan 0.000 0.475 552 V N 0.868 120.967 119.914 0.309 0.000 2.255 552 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 552 V C 2.448 178.627 176.094 0.141 0.000 1.051 552 V CA 2.254 64.673 62.300 0.198 0.000 1.018 552 V CB -0.750 31.176 31.823 0.172 0.000 0.641 552 V HN 0.388 nan 8.190 nan 0.000 0.445 553 L N -0.229 121.064 121.223 0.118 0.000 2.141 553 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 553 L C 2.586 179.484 176.870 0.047 0.000 1.094 553 L CA 1.730 56.630 54.840 0.100 0.000 0.763 553 L CB -0.587 41.518 42.059 0.077 0.000 0.908 553 L HN 0.453 nan 8.230 nan 0.000 0.437 554 E N 0.055 120.245 120.200 -0.017 0.000 2.160 554 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 554 E C 1.183 177.578 176.600 -0.342 0.000 0.991 554 E CA 1.372 57.667 56.400 -0.174 0.000 0.810 554 E CB 0.068 29.631 29.700 -0.228 0.000 0.742 554 E HN 0.615 nan 8.360 nan 0.000 0.466 555 H N -2.119 116.863 119.070 -0.146 0.000 2.520 555 H HA 0.144 4.699 4.556 -0.001 0.000 0.284 555 H C -0.959 174.394 175.328 0.043 0.000 1.037 555 H CA 0.139 56.116 56.048 -0.119 0.000 1.168 555 H CB 0.349 29.958 29.762 -0.254 0.000 1.497 555 H HN 0.083 nan 8.280 nan 0.000 0.547 556 Y N 1.448 121.751 120.300 0.005 0.000 2.497 556 Y HA 0.227 4.777 4.550 0.000 0.000 0.333 556 Y C -0.670 175.228 175.900 -0.004 0.000 1.046 556 Y CA -0.766 57.345 58.100 0.018 0.000 1.160 556 Y CB 0.131 38.615 38.460 0.040 0.000 1.123 556 Y HN 0.056 nan 8.280 nan 0.000 0.638 557 Q N 0.000 119.711 119.800 -0.149 0.000 2.315 557 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 557 Q CA 0.000 55.739 55.803 -0.107 0.000 1.022 557 Q CB 0.000 28.681 28.738 -0.094 0.000 1.108 557 Q HN 0.000 nan 8.270 nan 0.000 0.481