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 2aug_1_A DATA FIRST_RESID 433 DATA SEQUENCE IHRSQPWFHH KISRDEAQRL IIQQGLVDGV FLVRDSQSNP KTFVLSMSHG DATA SEQUENCE QKIKHFQIIP VEDDGEMFHT LDDGHTRFTD LIQLVEFYQL NKGVLPCKLK DATA SEQUENCE HYCAR 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 433 I HA 0.000 nan 4.170 nan 0.000 0.288 433 I C 0.000 175.928 176.117 -0.315 0.000 1.063 433 I CA 0.000 61.174 61.300 -0.209 0.000 1.566 433 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 434 H N 1.894 120.762 119.070 -0.337 0.000 2.524 434 H HA 0.107 4.663 4.556 -0.000 0.000 0.282 434 H C 1.505 176.415 175.328 -0.697 0.000 1.016 434 H CA 0.538 56.275 56.048 -0.519 0.000 1.270 434 H CB -0.567 28.834 29.762 -0.601 0.000 1.394 434 H HN 0.393 nan 8.280 nan 0.000 0.568 435 R N 1.156 121.032 120.500 -1.041 0.000 2.211 435 R HA -0.109 4.231 4.340 -0.001 0.000 0.240 435 R C 2.357 178.568 176.300 -0.150 0.000 1.144 435 R CA 1.547 57.347 56.100 -0.500 0.000 0.992 435 R CB -0.060 30.135 30.300 -0.175 0.000 0.869 435 R HN 0.518 nan 8.270 nan 0.000 0.462 436 S N -0.098 115.446 115.700 -0.260 0.000 2.501 436 S HA 0.014 4.483 4.470 -0.001 0.000 0.220 436 S C 0.703 175.125 174.600 -0.296 0.000 0.997 436 S CA -0.166 57.918 58.200 -0.193 0.000 0.919 436 S CB 0.234 63.334 63.200 -0.166 0.000 0.778 436 S HN 0.049 nan 8.310 nan 0.000 0.523 437 Q N 2.505 121.989 119.800 -0.526 0.000 2.337 437 Q HA 0.205 4.544 4.340 -0.001 0.000 0.270 437 Q C -1.666 173.853 176.000 -0.802 0.000 1.002 437 Q CA -1.914 53.374 55.803 -0.857 0.000 0.888 437 Q CB 0.307 28.008 28.738 -1.727 0.000 1.222 437 Q HN 0.252 nan 8.270 nan 0.000 0.400 438 P HA -0.132 nan 4.420 nan 0.000 0.225 438 P C 0.605 177.574 177.300 -0.552 0.000 1.148 438 P CA 1.326 64.115 63.100 -0.518 0.000 0.779 438 P CB -0.030 31.448 31.700 -0.369 0.000 0.780 439 W N -2.285 118.711 121.300 -0.506 0.000 3.290 439 W HA 0.310 4.971 4.660 0.000 0.000 0.287 439 W C -0.203 176.361 176.519 0.075 0.000 1.288 439 W CA -0.719 56.429 57.345 -0.329 0.000 1.725 439 W CB -0.890 28.331 29.460 -0.398 0.000 1.103 439 W HN -0.212 nan 8.180 nan 0.000 0.670 440 F N 3.442 123.335 119.950 -0.094 0.000 2.410 440 F HA 0.367 4.894 4.527 -0.001 0.000 0.349 440 F C 0.091 175.862 175.800 -0.049 0.000 1.117 440 F CA -0.942 57.075 58.000 0.029 0.000 1.104 440 F CB 0.546 39.366 39.000 -0.300 0.000 1.122 440 F HN -0.099 nan 8.300 nan 0.000 0.483 441 H N 6.047 124.710 119.070 -0.677 0.000 2.691 441 H HA 0.158 4.714 4.556 -0.000 0.000 0.281 441 H C -0.326 174.638 175.328 -0.606 0.000 1.121 441 H CA -0.722 55.068 56.048 -0.432 0.000 1.254 441 H CB 0.268 29.916 29.762 -0.191 0.000 1.390 441 H HN 0.584 nan 8.280 nan 0.000 0.491 442 H N 3.495 122.365 119.070 -0.333 0.000 3.257 442 H HA -0.117 4.438 4.556 -0.001 0.000 0.256 442 H C 0.925 176.224 175.328 -0.049 0.000 0.885 442 H CA 0.189 56.163 56.048 -0.124 0.000 1.406 442 H CB 0.404 30.208 29.762 0.070 0.000 1.506 442 H HN 0.581 nan 8.280 nan 0.000 0.527 443 K N 1.191 121.617 120.400 0.044 0.000 3.130 443 K HA -0.196 4.123 4.320 -0.001 0.000 0.282 443 K C 0.007 176.626 176.600 0.031 0.000 1.145 443 K CA 0.464 56.784 56.287 0.056 0.000 0.831 443 K CB -1.849 30.706 32.500 0.092 0.000 1.226 443 K HN 0.751 nan 8.250 nan 0.000 0.478 444 I N -1.252 119.328 120.570 0.017 0.000 2.779 444 I HA 0.255 4.425 4.170 -0.001 0.000 0.285 444 I C 0.945 177.062 176.117 0.000 0.000 1.134 444 I CA -0.159 61.153 61.300 0.021 0.000 1.398 444 I CB 1.129 39.151 38.000 0.036 0.000 1.404 444 I HN 0.252 nan 8.210 nan 0.000 0.587 445 S N 4.418 120.117 115.700 -0.001 0.000 2.608 445 S HA 0.198 4.668 4.470 -0.001 0.000 0.261 445 S C 1.065 175.646 174.600 -0.032 0.000 1.314 445 S CA -0.357 57.833 58.200 -0.016 0.000 0.992 445 S CB 1.296 64.490 63.200 -0.011 0.000 0.935 445 S HN 0.907 nan 8.310 nan 0.000 0.564 446 R N 0.375 120.837 120.500 -0.062 0.000 2.073 446 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 446 R C 1.190 177.471 176.300 -0.031 0.000 1.134 446 R CA 1.956 57.993 56.100 -0.104 0.000 0.952 446 R CB -0.671 29.514 30.300 -0.192 0.000 0.850 446 R HN 0.763 nan 8.270 nan 0.000 0.433 447 D N 0.330 120.719 120.400 -0.018 0.000 2.104 447 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 447 D C 1.778 178.087 176.300 0.015 0.000 0.994 447 D CA 1.339 55.343 54.000 0.007 0.000 0.830 447 D CB -0.245 40.557 40.800 0.002 0.000 0.959 447 D HN 0.265 nan 8.370 nan 0.000 0.452 448 E N 0.867 121.071 120.200 0.008 0.000 2.077 448 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 448 E C 1.874 178.479 176.600 0.008 0.000 0.989 448 E CA 1.472 57.879 56.400 0.012 0.000 0.800 448 E CB -0.402 29.306 29.700 0.014 0.000 0.746 448 E HN 0.169 nan 8.360 nan 0.000 0.452 449 A N 0.332 123.154 122.820 0.004 0.000 1.902 449 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 449 A C 2.168 179.775 177.584 0.038 0.000 1.181 449 A CA 1.767 53.803 52.037 -0.001 0.000 0.623 449 A CB -0.565 18.453 19.000 0.028 0.000 0.818 449 A HN 0.372 nan 8.150 nan 0.000 0.443 450 Q N -1.089 118.755 119.800 0.074 0.000 2.119 450 Q HA -0.151 4.188 4.340 -0.001 0.000 0.201 450 Q C 2.373 178.396 176.000 0.038 0.000 0.972 450 Q CA 1.346 57.194 55.803 0.076 0.000 0.847 450 Q CB -0.195 28.602 28.738 0.098 0.000 0.903 450 Q HN 0.697 nan 8.270 nan 0.000 0.433 451 R N 0.919 121.436 120.500 0.029 0.000 2.080 451 R HA -0.170 4.169 4.340 -0.001 0.000 0.236 451 R C 2.192 178.502 176.300 0.017 0.000 1.137 451 R CA 1.254 57.366 56.100 0.021 0.000 0.943 451 R CB -0.282 30.029 30.300 0.018 0.000 0.846 451 R HN 0.229 nan 8.270 nan 0.000 0.431 452 L N 0.434 121.664 121.223 0.011 0.000 2.012 452 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 452 L C 2.550 179.424 176.870 0.007 0.000 1.073 452 L CA 1.462 56.306 54.840 0.007 0.000 0.748 452 L CB -0.416 41.633 42.059 -0.017 0.000 0.891 452 L HN 0.297 nan 8.230 nan 0.000 0.431 453 I N -0.296 120.278 120.570 0.007 0.000 2.179 453 I HA -0.314 3.856 4.170 -0.001 0.000 0.242 453 I C 2.457 178.587 176.117 0.022 0.000 1.088 453 I CA 1.469 62.781 61.300 0.020 0.000 1.357 453 I CB -0.228 37.788 38.000 0.028 0.000 1.051 453 I HN 0.183 nan 8.210 nan 0.000 0.409 454 I N 0.428 121.010 120.570 0.019 0.000 2.226 454 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 454 I C 2.280 178.404 176.117 0.011 0.000 1.100 454 I CA 1.466 62.775 61.300 0.015 0.000 1.374 454 I CB -0.374 37.636 38.000 0.015 0.000 1.057 454 I HN 0.323 nan 8.210 nan 0.000 0.413 455 Q N 0.198 120.005 119.800 0.012 0.000 2.541 455 Q HA -0.145 4.195 4.340 -0.001 0.000 0.215 455 Q C 1.489 177.493 176.000 0.006 0.000 0.977 455 Q CA 0.542 56.350 55.803 0.009 0.000 0.934 455 Q CB 0.066 28.810 28.738 0.011 0.000 0.988 455 Q HN 0.496 nan 8.270 nan 0.000 0.521 456 Q N -0.911 118.893 119.800 0.008 0.000 2.360 456 Q HA 0.088 4.427 4.340 -0.001 0.000 0.202 456 Q C 0.903 176.901 176.000 -0.003 0.000 0.915 456 Q CA 0.654 56.458 55.803 0.002 0.000 0.943 456 Q CB 1.151 29.896 28.738 0.012 0.000 1.064 456 Q HN 0.523 nan 8.270 nan 0.000 0.511 457 G N 0.977 109.778 108.800 0.000 0.000 2.132 457 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.234 457 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.234 457 G C 0.342 175.242 174.900 0.000 0.000 0.989 457 G CA 0.071 45.169 45.100 -0.003 0.000 0.676 457 G HN 0.384 nan 8.290 nan 0.000 0.522 458 L N -2.068 119.160 121.223 0.009 0.000 3.660 458 L HA -0.198 4.142 4.340 -0.001 0.000 0.440 458 L C 0.735 177.612 176.870 0.011 0.000 1.262 458 L CA 0.403 55.250 54.840 0.012 0.000 0.837 458 L CB -1.640 40.419 42.059 -0.001 0.000 1.689 458 L HN 0.256 nan 8.230 nan 0.000 0.890 459 V N -0.007 119.926 119.914 0.032 0.000 2.546 459 V HA 0.195 4.314 4.120 -0.001 0.000 0.284 459 V C 0.845 176.990 176.094 0.084 0.000 1.050 459 V CA -0.562 61.765 62.300 0.045 0.000 0.981 459 V CB 1.438 33.291 31.823 0.050 0.000 0.990 459 V HN 0.167 nan 8.190 nan 0.000 0.474 460 D N 3.433 123.868 120.400 0.059 0.000 2.488 460 D HA 0.314 4.953 4.640 -0.001 0.000 0.238 460 D C 1.187 177.570 176.300 0.139 0.000 1.138 460 D CA 1.681 55.731 54.000 0.084 0.000 0.873 460 D CB 1.041 41.873 40.800 0.053 0.000 1.183 460 D HN 0.965 nan 8.370 nan 0.000 0.458 461 G N 0.959 109.839 108.800 0.134 0.000 2.217 461 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.246 461 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.246 461 G C 0.415 175.450 174.900 0.226 0.000 0.990 461 G CA 0.115 45.265 45.100 0.084 0.000 0.627 461 G HN 0.533 nan 8.290 nan 0.000 0.522 462 V N 1.993 122.070 119.914 0.273 0.000 2.637 462 V HA 0.608 4.727 4.120 -0.001 0.000 0.296 462 V C 0.404 176.714 176.094 0.360 0.000 1.046 462 V CA 1.035 63.520 62.300 0.308 0.000 1.066 462 V CB 0.367 32.302 31.823 0.186 0.000 0.968 462 V HN 1.048 nan 8.190 nan 0.000 0.483 463 F N 4.544 124.553 119.950 0.099 0.000 2.877 463 F HA 0.905 5.431 4.527 -0.001 0.000 0.319 463 F C -1.418 174.452 175.800 0.117 0.000 1.174 463 F CA -1.792 56.254 58.000 0.076 0.000 0.903 463 F CB 1.474 40.494 39.000 0.033 0.000 1.357 463 F HN 0.456 nan 8.300 nan 0.000 0.472 464 L N -0.525 120.697 121.223 -0.001 0.000 2.794 464 L HA 0.857 5.196 4.340 -0.001 0.000 0.261 464 L C -2.071 174.913 176.870 0.190 0.000 0.989 464 L CA -0.988 53.809 54.840 -0.071 0.000 0.900 464 L CB 1.346 43.218 42.059 -0.312 0.000 1.473 464 L HN 0.679 nan 8.230 nan 0.000 0.414 465 V N 1.120 121.205 119.914 0.286 0.000 2.715 465 V HA 0.930 5.049 4.120 -0.001 0.000 0.310 465 V C -0.240 175.930 176.094 0.126 0.000 1.054 465 V CA -0.423 62.072 62.300 0.325 0.000 0.928 465 V CB 1.819 33.956 31.823 0.523 0.000 1.007 465 V HN 1.069 nan 8.190 nan 0.000 0.437 466 R N 0.886 121.451 120.500 0.109 0.000 2.781 466 R HA 0.588 4.927 4.340 -0.001 0.000 0.269 466 R C -1.599 174.834 176.300 0.222 0.000 1.025 466 R CA -0.985 55.048 56.100 -0.111 0.000 0.914 466 R CB 1.523 31.781 30.300 -0.070 0.000 1.236 466 R HN 0.483 nan 8.270 nan 0.000 0.465 467 D N 1.114 121.624 120.400 0.183 0.000 2.372 467 D HA 0.028 4.667 4.640 -0.001 0.000 0.243 467 D C -0.103 176.252 176.300 0.091 0.000 1.121 467 D CA 0.237 54.408 54.000 0.284 0.000 0.898 467 D CB 1.599 42.549 40.800 0.251 0.000 1.202 467 D HN 0.435 nan 8.370 nan 0.000 0.428 468 S N 0.717 116.406 115.700 -0.018 0.000 2.572 468 S HA -0.046 4.424 4.470 -0.001 0.000 0.279 468 S C 0.964 175.548 174.600 -0.027 0.000 1.341 468 S CA 0.078 58.257 58.200 -0.036 0.000 1.043 468 S CB 0.855 63.999 63.200 -0.094 0.000 0.887 468 S HN 0.328 nan 8.310 nan 0.000 0.516 469 Q N 1.446 121.229 119.800 -0.027 0.000 2.398 469 Q HA 0.093 4.432 4.340 -0.001 0.000 0.204 469 Q C 0.450 176.436 176.000 -0.024 0.000 0.932 469 Q CA 0.229 56.017 55.803 -0.024 0.000 0.916 469 Q CB 0.328 29.047 28.738 -0.032 0.000 1.024 469 Q HN 0.800 nan 8.270 nan 0.000 0.504 470 S N -0.040 115.642 115.700 -0.030 0.000 2.651 470 S HA 0.435 4.904 4.470 -0.001 0.000 0.291 470 S C -0.312 174.269 174.600 -0.032 0.000 1.141 470 S CA -0.997 57.187 58.200 -0.026 0.000 1.027 470 S CB 1.557 64.743 63.200 -0.023 0.000 1.043 470 S HN 0.023 nan 8.310 nan 0.000 0.530 471 N N 1.431 120.117 118.700 -0.024 0.000 2.370 471 N HA 0.534 5.273 4.740 -0.001 0.000 0.303 471 N C -2.558 172.942 175.510 -0.018 0.000 1.103 471 N CA -1.035 52.000 53.050 -0.024 0.000 0.848 471 N CB 0.767 39.245 38.487 -0.015 0.000 1.235 471 N HN 0.541 nan 8.380 nan 0.000 0.496 472 P HA 0.138 nan 4.420 nan 0.000 0.270 472 P C -0.171 177.094 177.300 -0.058 0.000 1.223 472 P CA -0.119 62.965 63.100 -0.027 0.000 0.785 472 P CB 0.228 31.919 31.700 -0.015 0.000 0.923 473 K N 1.046 121.396 120.400 -0.082 0.000 2.402 473 K HA 0.458 4.777 4.320 -0.001 0.000 0.285 473 K C 0.554 176.980 176.600 -0.291 0.000 1.054 473 K CA 0.168 56.347 56.287 -0.180 0.000 1.001 473 K CB -1.014 31.387 32.500 -0.165 0.000 0.946 473 K HN 0.718 nan 8.250 nan 0.000 0.473 474 T N -1.578 112.751 114.554 -0.374 0.000 2.633 474 T HA 0.876 5.226 4.350 -0.001 0.000 0.262 474 T C -0.511 173.767 174.700 -0.704 0.000 0.920 474 T CA -0.671 61.213 62.100 -0.361 0.000 1.062 474 T CB 0.770 69.598 68.868 -0.067 0.000 1.390 474 T HN 0.389 nan 8.240 nan 0.000 0.549 475 F N -1.019 118.984 119.950 0.088 0.000 2.629 475 F HA 0.739 5.265 4.527 -0.001 0.000 0.316 475 F C -0.885 174.975 175.800 0.101 0.000 1.081 475 F CA -1.119 56.940 58.000 0.097 0.000 0.954 475 F CB 2.374 41.412 39.000 0.064 0.000 1.337 475 F HN 0.425 nan 8.300 nan 0.000 0.474 476 V N 2.450 122.558 119.914 0.323 0.000 2.638 476 V HA 0.468 4.587 4.120 -0.001 0.000 0.306 476 V C -1.262 174.982 176.094 0.250 0.000 1.052 476 V CA -0.730 61.710 62.300 0.233 0.000 0.885 476 V CB 2.076 33.986 31.823 0.144 0.000 0.999 476 V HN 0.573 nan 8.190 nan 0.000 0.424 477 L N 4.397 125.776 121.223 0.260 0.000 2.272 477 L HA 0.713 5.052 4.340 -0.001 0.000 0.289 477 L C 0.018 177.085 176.870 0.329 0.000 1.032 477 L CA 0.696 55.686 54.840 0.251 0.000 0.810 477 L CB 1.541 43.686 42.059 0.143 0.000 1.205 477 L HN 0.661 nan 8.230 nan 0.000 0.422 478 S N 7.320 123.195 115.700 0.292 0.000 2.478 478 S HA 0.856 5.325 4.470 -0.001 0.000 0.312 478 S C -0.430 174.282 174.600 0.186 0.000 1.094 478 S CA -0.703 57.640 58.200 0.237 0.000 1.081 478 S CB 1.256 64.629 63.200 0.290 0.000 1.007 478 S HN 0.767 nan 8.310 nan 0.000 0.475 479 M N 0.657 120.328 119.600 0.119 0.000 2.622 479 M HA 0.719 5.199 4.480 -0.001 0.000 0.276 479 M C -1.109 175.249 176.300 0.097 0.000 1.265 479 M CA -0.849 54.548 55.300 0.162 0.000 0.850 479 M CB 2.075 34.774 32.600 0.165 0.000 1.720 479 M HN 0.467 nan 8.290 nan 0.000 0.465 480 S N 0.280 116.052 115.700 0.120 0.000 2.501 480 S HA 0.752 5.221 4.470 -0.001 0.000 0.301 480 S C -0.988 173.706 174.600 0.157 0.000 1.096 480 S CA -0.434 57.824 58.200 0.097 0.000 1.063 480 S CB 1.389 64.629 63.200 0.066 0.000 1.042 480 S HN 1.012 nan 8.310 nan 0.000 0.494 481 H N 0.198 119.286 119.070 0.029 0.000 3.151 481 H HA 0.359 4.914 4.556 -0.001 0.000 0.333 481 H C 0.449 175.788 175.328 0.019 0.000 1.093 481 H CA 0.342 56.406 56.048 0.026 0.000 1.342 481 H CB 1.034 30.813 29.762 0.028 0.000 1.983 481 H HN 1.460 nan 8.280 nan 0.000 0.503 482 G N 4.477 112.925 108.800 -0.586 0.000 2.221 482 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.265 482 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.265 482 G C 0.246 175.080 174.900 -0.110 0.000 1.041 482 G CA 0.780 45.694 45.100 -0.309 0.000 0.807 482 G HN 0.794 nan 8.290 nan 0.000 0.502 483 Q N -2.506 117.240 119.800 -0.090 0.000 2.503 483 Q HA -0.171 4.168 4.340 -0.001 0.000 0.267 483 Q C 0.499 176.490 176.000 -0.015 0.000 1.030 483 Q CA 2.268 58.047 55.803 -0.040 0.000 1.041 483 Q CB -1.883 26.834 28.738 -0.036 0.000 1.406 483 Q HN 0.935 nan 8.270 nan 0.000 0.524 484 K N -0.173 120.226 120.400 -0.001 0.000 2.482 484 K HA 0.702 5.021 4.320 -0.001 0.000 0.257 484 K C -0.045 176.557 176.600 0.004 0.000 0.969 484 K CA -0.976 55.315 56.287 0.006 0.000 0.842 484 K CB 1.842 34.351 32.500 0.016 0.000 1.359 484 K HN -0.049 nan 8.250 nan 0.000 0.441 485 I N 2.360 122.909 120.570 -0.034 0.000 2.359 485 I HA 0.276 4.446 4.170 -0.001 0.000 0.294 485 I C -0.283 175.701 176.117 -0.222 0.000 0.987 485 I CA -0.806 60.428 61.300 -0.111 0.000 1.225 485 I CB 1.045 38.971 38.000 -0.123 0.000 1.366 485 I HN 0.197 nan 8.210 nan 0.000 0.466 486 K N 5.535 125.782 120.400 -0.254 0.000 2.324 486 K HA 0.526 4.845 4.320 -0.001 0.000 0.253 486 K C -0.896 175.395 176.600 -0.514 0.000 0.932 486 K CA -0.760 55.326 56.287 -0.334 0.000 0.799 486 K CB 1.995 34.455 32.500 -0.067 0.000 1.154 486 K HN 0.486 nan 8.250 nan 0.000 0.425 487 H N 2.251 121.109 119.070 -0.353 0.000 2.505 487 H HA 0.405 4.960 4.556 -0.001 0.000 0.338 487 H C -0.768 174.264 175.328 -0.493 0.000 1.057 487 H CA -0.499 55.417 56.048 -0.220 0.000 1.202 487 H CB 0.886 30.582 29.762 -0.111 0.000 1.466 487 H HN 0.362 nan 8.280 nan 0.000 0.499 488 F N 1.381 121.392 119.950 0.102 0.000 2.477 488 F HA 0.166 4.693 4.527 -0.001 0.000 0.335 488 F C 0.661 176.504 175.800 0.071 0.000 1.130 488 F CA -0.984 57.044 58.000 0.047 0.000 0.948 488 F CB 1.823 40.802 39.000 -0.034 0.000 1.154 488 F HN 0.348 nan 8.300 nan 0.000 0.439 489 Q N 3.112 123.025 119.800 0.189 0.000 2.313 489 Q HA 0.413 4.752 4.340 -0.001 0.000 0.266 489 Q C -0.829 175.289 176.000 0.196 0.000 0.989 489 Q CA 0.308 56.208 55.803 0.162 0.000 0.890 489 Q CB 0.668 29.470 28.738 0.106 0.000 1.200 489 Q HN 0.586 nan 8.270 nan 0.000 0.396 490 I N 6.535 127.237 120.570 0.220 0.000 2.328 490 I HA 0.303 4.472 4.170 -0.001 0.000 0.287 490 I C -0.076 176.211 176.117 0.283 0.000 1.012 490 I CA -0.637 60.817 61.300 0.256 0.000 1.195 490 I CB 0.354 38.515 38.000 0.267 0.000 1.350 490 I HN 0.608 nan 8.210 nan 0.000 0.464 491 I N 5.796 126.519 120.570 0.254 0.000 2.822 491 I HA 0.736 4.906 4.170 -0.001 0.000 0.312 491 I C -2.692 173.578 176.117 0.255 0.000 1.011 491 I CA -2.519 58.914 61.300 0.223 0.000 1.105 491 I CB 2.184 40.270 38.000 0.142 0.000 1.291 491 I HN 0.206 nan 8.210 nan 0.000 0.474 492 P HA 0.306 nan 4.420 nan 0.000 0.294 492 P C -0.955 176.382 177.300 0.062 0.000 1.294 492 P CA -0.289 62.862 63.100 0.085 0.000 0.827 492 P CB 1.909 33.644 31.700 0.058 0.000 0.992 493 V N -0.024 119.927 119.914 0.062 0.000 2.876 493 V HA 0.606 4.726 4.120 -0.001 0.000 0.312 493 V C -0.419 175.742 176.094 0.110 0.000 1.085 493 V CA -1.047 61.299 62.300 0.077 0.000 0.945 493 V CB 2.314 34.182 31.823 0.074 0.000 1.017 493 V HN 0.550 nan 8.190 nan 0.000 0.428 494 E N 1.566 121.814 120.200 0.079 0.000 2.227 494 E HA 0.623 4.973 4.350 -0.001 0.000 0.268 494 E C -1.669 175.007 176.600 0.128 0.000 0.990 494 E CA -0.506 55.946 56.400 0.086 0.000 0.856 494 E CB 1.882 31.597 29.700 0.026 0.000 1.159 494 E HN 0.974 nan 8.360 nan 0.000 0.401 495 D N 1.969 122.473 120.400 0.172 0.000 2.614 495 D HA 0.111 4.751 4.640 -0.001 0.000 0.203 495 D C -1.622 174.766 176.300 0.147 0.000 1.312 495 D CA -0.214 53.874 54.000 0.148 0.000 0.889 495 D CB 0.685 41.567 40.800 0.137 0.000 1.615 495 D HN 0.501 nan 8.370 nan 0.000 0.567 496 D N 3.463 123.905 120.400 0.070 0.000 2.697 496 D HA -0.122 4.518 4.640 -0.001 0.000 0.238 496 D C 1.074 177.396 176.300 0.038 0.000 1.152 496 D CA 2.563 56.593 54.000 0.049 0.000 0.666 496 D CB -1.037 39.795 40.800 0.054 0.000 1.037 496 D HN 1.041 nan 8.370 nan 0.000 0.423 497 G N -0.081 108.729 108.800 0.018 0.000 2.168 497 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.263 497 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.263 497 G C 0.183 175.054 174.900 -0.049 0.000 0.977 497 G CA 0.784 45.877 45.100 -0.011 0.000 0.659 497 G HN 0.583 nan 8.290 nan 0.000 0.533 498 E N -0.365 119.800 120.200 -0.059 0.000 2.227 498 E HA 0.671 5.021 4.350 -0.001 0.000 0.268 498 E C -0.106 176.256 176.600 -0.397 0.000 0.907 498 E CA -1.020 55.228 56.400 -0.253 0.000 0.786 498 E CB 1.104 30.619 29.700 -0.310 0.000 1.191 498 E HN 0.081 nan 8.360 nan 0.000 0.411 499 M N 2.279 121.528 119.600 -0.584 0.000 2.336 499 M HA 0.486 4.965 4.480 -0.001 0.000 0.342 499 M C -0.995 174.802 176.300 -0.839 0.000 1.128 499 M CA -0.434 54.572 55.300 -0.489 0.000 1.016 499 M CB 0.378 32.809 32.600 -0.282 0.000 1.665 499 M HN 0.483 nan 8.290 nan 0.000 0.445 500 F N 0.933 120.773 119.950 -0.184 0.000 2.631 500 F HA 0.541 5.067 4.527 -0.001 0.000 0.328 500 F C 0.363 175.994 175.800 -0.281 0.000 1.067 500 F CA -0.797 57.083 58.000 -0.199 0.000 0.969 500 F CB 1.213 40.152 39.000 -0.101 0.000 1.332 500 F HN 0.424 nan 8.300 nan 0.000 0.490 501 H N -0.217 119.050 119.070 0.329 0.000 2.492 501 H HA 0.605 5.160 4.556 -0.001 0.000 0.345 501 H C -0.679 174.853 175.328 0.341 0.000 1.136 501 H CA -0.366 55.855 56.048 0.289 0.000 1.202 501 H CB 2.151 32.066 29.762 0.255 0.000 1.524 501 H HN 0.584 nan 8.280 nan 0.000 0.506 502 T N 1.650 116.443 114.554 0.399 0.000 2.821 502 T HA 0.327 4.677 4.350 -0.001 0.000 0.306 502 T C -0.442 174.430 174.700 0.286 0.000 1.313 502 T CA -0.616 61.693 62.100 0.348 0.000 1.012 502 T CB 0.756 69.739 68.868 0.192 0.000 1.298 502 T HN 0.449 nan 8.240 nan 0.000 0.502 503 L N 0.789 122.174 121.223 0.269 0.000 3.086 503 L HA 0.626 4.966 4.340 -0.001 0.000 0.274 503 L C 0.254 177.233 176.870 0.183 0.000 1.184 503 L CA -0.073 54.883 54.840 0.194 0.000 1.002 503 L CB 0.271 42.389 42.059 0.098 0.000 1.383 503 L HN 0.539 nan 8.230 nan 0.000 0.582 504 D N -1.780 118.741 120.400 0.202 0.000 2.788 504 D HA 0.192 4.832 4.640 -0.001 0.000 0.289 504 D C 0.212 176.648 176.300 0.226 0.000 1.340 504 D CA -0.232 53.891 54.000 0.206 0.000 0.831 504 D CB -0.061 40.870 40.800 0.218 0.000 1.103 504 D HN 0.160 nan 8.370 nan 0.000 0.476 505 D N 0.223 120.714 120.400 0.151 0.000 2.800 505 D HA -0.154 4.486 4.640 -0.001 0.000 0.232 505 D C 1.319 177.584 176.300 -0.059 0.000 1.137 505 D CA 1.805 55.851 54.000 0.077 0.000 0.718 505 D CB -1.335 39.533 40.800 0.113 0.000 1.084 505 D HN 0.726 nan 8.370 nan 0.000 0.432 506 G N -0.812 107.968 108.800 -0.034 0.000 2.179 506 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.260 506 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.260 506 G C 0.932 175.689 174.900 -0.238 0.000 0.977 506 G CA 0.560 45.576 45.100 -0.140 0.000 0.641 506 G HN 0.577 nan 8.290 nan 0.000 0.533 507 H N 0.425 119.463 119.070 -0.054 0.000 2.457 507 H HA 0.045 4.601 4.556 -0.001 0.000 0.294 507 H C 0.670 175.905 175.328 -0.154 0.000 1.064 507 H CA 1.799 57.798 56.048 -0.080 0.000 1.330 507 H CB 0.377 30.121 29.762 -0.030 0.000 1.395 507 H HN 0.422 nan 8.280 nan 0.000 0.541 508 T N 2.106 116.612 114.554 -0.079 0.000 2.890 508 T HA 0.473 4.823 4.350 -0.001 0.000 0.295 508 T C 0.060 174.446 174.700 -0.523 0.000 0.993 508 T CA -0.720 61.177 62.100 -0.338 0.000 0.979 508 T CB 2.112 70.841 68.868 -0.231 0.000 0.967 508 T HN 0.137 nan 8.240 nan 0.000 0.441 509 R N 1.863 121.889 120.500 -0.790 0.000 2.732 509 R HA 0.835 5.174 4.340 -0.001 0.000 0.278 509 R C -1.200 174.478 176.300 -1.036 0.000 0.976 509 R CA -0.791 54.899 56.100 -0.683 0.000 0.963 509 R CB 1.448 31.394 30.300 -0.590 0.000 1.150 509 R HN 0.439 nan 8.270 nan 0.000 0.478 510 F N -1.381 118.615 119.950 0.078 0.000 2.613 510 F HA 0.231 4.757 4.527 -0.001 0.000 0.310 510 F C 1.363 177.329 175.800 0.278 0.000 1.085 510 F CA -0.889 57.186 58.000 0.124 0.000 0.945 510 F CB 2.063 41.118 39.000 0.092 0.000 1.298 510 F HN 0.631 nan 8.300 nan 0.000 0.455 511 T N -2.861 111.937 114.554 0.408 0.000 2.942 511 T HA 0.142 4.491 4.350 -0.001 0.000 0.265 511 T C -0.041 174.861 174.700 0.336 0.000 1.062 511 T CA 1.435 63.707 62.100 0.286 0.000 1.139 511 T CB -0.509 68.471 68.868 0.188 0.000 0.883 511 T HN 0.668 nan 8.240 nan 0.000 0.468 512 D N -1.035 119.573 120.400 0.347 0.000 2.664 512 D HA 0.397 5.036 4.640 -0.001 0.000 0.292 512 D C 0.796 177.129 176.300 0.055 0.000 1.214 512 D CA -0.960 53.186 54.000 0.244 0.000 0.932 512 D CB 0.454 41.339 40.800 0.141 0.000 1.420 512 D HN -0.039 nan 8.370 nan 0.000 0.471 513 L N -0.103 121.007 121.223 -0.188 0.000 2.201 513 L HA 0.023 4.362 4.340 -0.001 0.000 0.212 513 L C 2.090 178.946 176.870 -0.024 0.000 1.105 513 L CA 0.759 55.455 54.840 -0.241 0.000 0.775 513 L CB -0.528 41.227 42.059 -0.506 0.000 0.913 513 L HN 0.468 nan 8.230 nan 0.000 0.440 514 I N -0.228 120.432 120.570 0.150 0.000 2.179 514 I HA -0.334 3.835 4.170 -0.001 0.000 0.242 514 I C 2.760 178.926 176.117 0.082 0.000 1.088 514 I CA 1.434 62.893 61.300 0.265 0.000 1.357 514 I CB -0.317 37.823 38.000 0.233 0.000 1.051 514 I HN 0.362 nan 8.210 nan 0.000 0.409 515 Q N 1.206 121.045 119.800 0.064 0.000 2.096 515 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 515 Q C 2.385 178.272 176.000 -0.188 0.000 0.982 515 Q CA 1.715 57.555 55.803 0.061 0.000 0.850 515 Q CB -0.111 28.748 28.738 0.202 0.000 0.901 515 Q HN 0.569 nan 8.270 nan 0.000 0.422 516 L N -0.126 120.812 121.223 -0.474 0.000 2.017 516 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 516 L C 2.180 178.718 176.870 -0.554 0.000 1.073 516 L CA 1.060 55.205 54.840 -1.158 0.000 0.745 516 L CB -0.208 41.383 42.059 -0.780 0.000 0.894 516 L HN 0.118 nan 8.230 nan 0.000 0.432 517 V N 0.360 120.020 119.914 -0.423 0.000 2.307 517 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 517 V C 2.403 178.309 176.094 -0.313 0.000 1.045 517 V CA 2.185 64.198 62.300 -0.479 0.000 1.024 517 V CB -0.642 30.568 31.823 -1.023 0.000 0.651 517 V HN 0.512 nan 8.190 nan 0.000 0.449 518 E N -0.616 119.476 120.200 -0.179 0.000 2.204 518 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 518 E C 1.986 178.527 176.600 -0.098 0.000 0.990 518 E CA 1.385 57.740 56.400 -0.074 0.000 0.821 518 E CB -0.208 29.511 29.700 0.031 0.000 0.750 518 E HN 0.677 nan 8.360 nan 0.000 0.477 519 F N 0.346 120.130 119.950 -0.277 0.000 2.128 519 F HA -0.159 4.368 4.527 -0.001 0.000 0.295 519 F C 1.689 177.259 175.800 -0.383 0.000 1.100 519 F CA 1.154 58.970 58.000 -0.306 0.000 1.260 519 F CB -0.199 38.586 39.000 -0.358 0.000 1.009 519 F HN -0.101 nan 8.300 nan 0.000 0.476 520 Y N 0.999 121.126 120.300 -0.288 0.000 2.571 520 Y HA -0.085 4.465 4.550 -0.001 0.000 0.294 520 Y C 2.320 177.945 175.900 -0.459 0.000 1.141 520 Y CA 1.051 58.910 58.100 -0.403 0.000 1.308 520 Y CB -0.854 37.400 38.460 -0.343 0.000 1.002 520 Y HN 0.273 nan 8.280 nan 0.000 0.551 521 Q N -0.688 118.933 119.800 -0.298 0.000 2.297 521 Q HA -0.030 4.310 4.340 -0.001 0.000 0.204 521 Q C 1.514 177.368 176.000 -0.243 0.000 0.962 521 Q CA 0.944 56.585 55.803 -0.270 0.000 0.879 521 Q CB 0.102 28.742 28.738 -0.163 0.000 0.947 521 Q HN 0.512 nan 8.270 nan 0.000 0.462 522 L N -0.538 120.496 121.223 -0.314 0.000 2.672 522 L HA 0.202 4.541 4.340 -0.001 0.000 0.236 522 L C 0.014 176.665 176.870 -0.365 0.000 1.092 522 L CA -0.002 54.664 54.840 -0.290 0.000 0.887 522 L CB 0.427 42.336 42.059 -0.250 0.000 1.168 522 L HN 0.054 nan 8.230 nan 0.000 0.502 523 N N 0.613 118.975 118.700 -0.563 0.000 2.371 523 N HA 0.137 4.876 4.740 -0.001 0.000 0.291 523 N C 0.131 175.438 175.510 -0.337 0.000 1.053 523 N CA -0.237 52.492 53.050 -0.536 0.000 0.870 523 N CB 2.262 40.184 38.487 -0.941 0.000 1.503 523 N HN 0.056 nan 8.380 nan 0.000 0.485 524 K N 1.159 121.472 120.400 -0.145 0.000 2.228 524 K HA 0.064 4.384 4.320 -0.001 0.000 0.202 524 K C 1.140 177.813 176.600 0.122 0.000 1.051 524 K CA 0.978 57.244 56.287 -0.035 0.000 0.960 524 K CB -0.004 32.440 32.500 -0.093 0.000 0.743 524 K HN 0.624 nan 8.250 nan 0.000 0.458 525 G N 1.335 110.217 108.800 0.137 0.000 2.651 525 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.315 525 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.315 525 G C 0.931 175.902 174.900 0.118 0.000 1.258 525 G CA 1.595 46.844 45.100 0.248 0.000 1.002 525 G HN 0.657 nan 8.290 nan 0.000 0.551 526 V N -0.171 119.811 119.914 0.113 0.000 3.461 526 V HA 0.503 4.622 4.120 -0.001 0.000 0.267 526 V C 1.587 177.616 176.094 -0.110 0.000 1.186 526 V CA 1.158 63.462 62.300 0.006 0.000 1.154 526 V CB -0.703 31.140 31.823 0.033 0.000 0.802 526 V HN 0.580 nan 8.190 nan 0.000 0.474 527 L N 1.543 122.627 121.223 -0.232 0.000 2.452 527 L HA 0.256 4.595 4.340 -0.001 0.000 0.267 527 L C -0.464 176.239 176.870 -0.279 0.000 1.188 527 L CA -1.245 53.340 54.840 -0.426 0.000 0.821 527 L CB 0.314 42.029 42.059 -0.573 0.000 1.102 527 L HN 0.074 nan 8.230 nan 0.000 0.470 528 P HA -0.071 nan 4.420 nan 0.000 0.222 528 P C 0.046 177.056 177.300 -0.483 0.000 1.147 528 P CA 0.675 63.495 63.100 -0.466 0.000 0.790 528 P CB 0.064 31.348 31.700 -0.694 0.000 0.780 529 C N -3.580 115.530 119.300 -0.316 0.000 3.216 529 C HA 0.499 4.958 4.460 -0.001 0.000 0.346 529 C C -0.532 174.354 174.990 -0.173 0.000 1.384 529 C CA -1.541 57.380 59.018 -0.162 0.000 1.208 529 C CB 0.959 28.703 27.740 0.006 0.000 1.483 529 C HN -0.082 nan 8.230 nan 0.000 0.453 530 K N 0.621 120.931 120.400 -0.149 0.000 2.230 530 K HA 0.467 4.786 4.320 -0.001 0.000 0.253 530 K C -0.532 175.903 176.600 -0.275 0.000 1.008 530 K CA -0.133 56.031 56.287 -0.205 0.000 0.910 530 K CB 0.302 32.691 32.500 -0.185 0.000 0.994 530 K HN 0.569 nan 8.250 nan 0.000 0.495 531 L N 3.471 124.441 121.223 -0.422 0.000 2.334 531 L HA 0.103 4.443 4.340 -0.001 0.000 0.286 531 L C 1.040 177.675 176.870 -0.392 0.000 1.108 531 L CA 0.052 54.448 54.840 -0.740 0.000 0.875 531 L CB 0.100 41.308 42.059 -1.420 0.000 1.246 531 L HN 0.592 nan 8.230 nan 0.000 0.439 532 K N 1.371 121.636 120.400 -0.224 0.000 2.168 532 K HA 0.148 4.468 4.320 -0.001 0.000 0.201 532 K C 0.071 176.407 176.600 -0.441 0.000 1.049 532 K CA 0.533 56.577 56.287 -0.404 0.000 0.974 532 K CB 0.420 32.489 32.500 -0.719 0.000 0.792 532 K HN 0.519 nan 8.250 nan 0.000 0.463 533 H N 0.599 119.850 119.070 0.302 0.000 3.092 533 H HA 0.112 4.668 4.556 -0.001 0.000 0.308 533 H C -1.137 174.222 175.328 0.052 0.000 1.047 533 H CA -1.105 55.010 56.048 0.112 0.000 1.466 533 H CB 0.203 29.978 29.762 0.021 0.000 1.597 533 H HN 0.079 nan 8.280 nan 0.000 0.512 534 Y N -0.332 119.962 120.300 -0.011 0.000 2.346 534 Y HA 0.327 4.876 4.550 -0.001 0.000 0.330 534 Y C 0.304 176.122 175.900 -0.137 0.000 1.178 534 Y CA -1.231 56.553 58.100 -0.527 0.000 1.331 534 Y CB 0.166 38.300 38.460 -0.544 0.000 1.253 534 Y HN 0.383 nan 8.280 nan 0.000 0.529 535 C N 3.773 123.120 119.300 0.079 0.000 2.637 535 C HA 0.583 5.043 4.460 -0.001 0.000 0.418 535 C C 0.982 176.195 174.990 0.373 0.000 1.319 535 C CA -0.426 58.683 59.018 0.152 0.000 1.949 535 C CB -0.834 26.917 27.740 0.018 0.000 2.639 535 C HN 1.007 nan 8.230 nan 0.000 0.594 536 A N 4.719 127.696 122.820 0.262 0.000 2.450 536 A HA 0.358 4.678 4.320 -0.001 0.000 0.255 536 A C 0.616 178.298 177.584 0.163 0.000 1.096 536 A CA -0.043 52.127 52.037 0.222 0.000 0.778 536 A CB 0.245 19.322 19.000 0.128 0.000 1.031 536 A HN 0.952 nan 8.150 nan 0.000 0.494 537 R N 0.000 120.469 120.500 -0.052 0.000 2.786 537 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 537 R CA 0.000 55.920 56.100 -0.301 0.000 0.921 537 R CB 0.000 30.092 30.300 -0.347 0.000 0.687 537 R HN 0.000 nan 8.270 nan 0.000 0.535