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 1cqy_1_A DATA FIRST_RESID 418 DATA SEQUENCE TPVMQTIVVK NVPTTIGDTV YITGNRAELG SWDTKQYPIQ LYYDSHSNDW DATA SEQUENCE RGNVVLPAER NIEFKAFIKS KDGTVKSWQT IQQSWNPVPL KTTSHTSSW 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 418 T HA 0.000 nan 4.350 nan 0.000 0.228 418 T C 0.000 174.675 174.700 -0.042 0.000 1.109 418 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 418 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 419 P HA 0.611 nan 4.420 nan 0.000 0.279 419 P C -1.014 176.262 177.300 -0.040 0.000 1.239 419 P CA -0.392 62.685 63.100 -0.038 0.000 0.789 419 P CB 1.084 32.767 31.700 -0.028 0.000 0.933 420 V N 3.594 123.479 119.914 -0.049 0.000 2.808 420 V HA 0.323 4.443 4.120 0.001 0.000 0.308 420 V C 0.177 176.249 176.094 -0.037 0.000 1.099 420 V CA -0.760 61.511 62.300 -0.048 0.000 0.920 420 V CB 2.134 33.912 31.823 -0.075 0.000 1.014 420 V HN 0.605 nan 8.190 nan 0.000 0.425 421 M N 4.213 123.803 119.600 -0.015 0.000 2.200 421 M HA 0.394 4.874 4.480 0.001 0.000 0.355 421 M C -0.776 175.540 176.300 0.027 0.000 1.283 421 M CA 0.144 55.448 55.300 0.007 0.000 1.124 421 M CB 0.696 33.304 32.600 0.014 0.000 1.625 421 M HN 0.698 nan 8.290 nan 0.000 0.463 422 Q N 2.828 122.665 119.800 0.062 0.000 2.423 422 Q HA 0.468 4.809 4.340 0.001 0.000 0.278 422 Q C -1.202 174.896 176.000 0.163 0.000 1.097 422 Q CA -0.613 55.280 55.803 0.150 0.000 0.809 422 Q CB 2.427 31.302 28.738 0.228 0.000 1.391 422 Q HN 0.610 nan 8.270 nan 0.000 0.428 423 T N 1.977 116.650 114.554 0.199 0.000 2.771 423 T HA 0.503 4.854 4.350 0.001 0.000 0.281 423 T C 0.055 174.835 174.700 0.133 0.000 0.982 423 T CA -0.477 61.706 62.100 0.139 0.000 0.978 423 T CB 0.499 69.433 68.868 0.110 0.000 0.930 423 T HN 0.254 nan 8.240 nan 0.000 0.447 424 I N 3.997 124.615 120.570 0.080 0.000 2.359 424 I HA 0.472 4.643 4.170 0.001 0.000 0.294 424 I C -0.153 176.025 176.117 0.102 0.000 0.987 424 I CA -0.882 60.439 61.300 0.036 0.000 1.225 424 I CB 1.438 39.388 38.000 -0.083 0.000 1.366 424 I HN 0.319 nan 8.210 nan 0.000 0.466 425 V N 6.786 126.781 119.914 0.135 0.000 2.588 425 V HA 0.556 4.676 4.120 0.001 0.000 0.304 425 V C -0.193 176.031 176.094 0.217 0.000 1.042 425 V CA -0.731 61.667 62.300 0.163 0.000 0.877 425 V CB 2.470 34.364 31.823 0.117 0.000 0.996 425 V HN 0.432 nan 8.190 nan 0.000 0.425 426 V N 4.438 124.515 119.914 0.271 0.000 2.531 426 V HA 0.522 4.643 4.120 0.001 0.000 0.301 426 V C -0.161 176.145 176.094 0.353 0.000 1.034 426 V CA -0.952 61.525 62.300 0.294 0.000 0.865 426 V CB 1.811 33.807 31.823 0.288 0.000 0.995 426 V HN 0.807 nan 8.190 nan 0.000 0.424 427 K N 2.553 123.130 120.400 0.294 0.000 2.118 427 K HA 0.508 4.828 4.320 0.001 0.000 0.254 427 K C 0.254 177.018 176.600 0.274 0.000 0.961 427 K CA -0.665 55.812 56.287 0.318 0.000 0.876 427 K CB 1.086 33.717 32.500 0.219 0.000 1.077 427 K HN 0.791 nan 8.250 nan 0.000 0.440 428 N N -0.884 117.998 118.700 0.303 0.000 2.754 428 N HA -0.164 4.576 4.740 0.001 0.000 0.248 428 N C -0.828 174.598 175.510 -0.139 0.000 1.093 428 N CA 0.014 53.161 53.050 0.162 0.000 0.699 428 N CB -1.226 37.360 38.487 0.164 0.000 1.016 428 N HN 0.181 nan 8.380 nan 0.000 0.552 429 V N 1.095 120.627 119.914 -0.636 0.000 2.488 429 V HA 0.294 4.415 4.120 0.001 0.000 0.277 429 V C -1.502 173.954 176.094 -1.062 0.000 1.046 429 V CA -0.969 60.533 62.300 -1.330 0.000 0.986 429 V CB 0.907 31.562 31.823 -1.945 0.000 0.989 429 V HN 0.041 nan 8.190 nan 0.000 0.475 430 P HA 0.258 nan 4.420 nan 0.000 0.274 430 P C -0.236 176.797 177.300 -0.445 0.000 1.504 430 P CA -0.148 62.669 63.100 -0.473 0.000 1.011 430 P CB 0.358 31.870 31.700 -0.314 0.000 1.366 431 T N 0.197 114.556 114.554 -0.325 0.000 2.943 431 T HA 0.664 5.014 4.350 0.001 0.000 0.284 431 T C -0.084 174.537 174.700 -0.131 0.000 1.015 431 T CA -0.564 61.396 62.100 -0.233 0.000 1.042 431 T CB 1.681 70.473 68.868 -0.128 0.000 1.055 431 T HN 0.233 nan 8.240 nan 0.000 0.500 432 T N 0.376 114.866 114.554 -0.107 0.000 2.865 432 T HA 0.522 4.873 4.350 0.001 0.000 0.294 432 T C -0.403 174.261 174.700 -0.059 0.000 1.119 432 T CA -0.989 61.067 62.100 -0.074 0.000 1.007 432 T CB 1.225 70.055 68.868 -0.063 0.000 1.225 432 T HN 0.875 nan 8.240 nan 0.000 0.515 433 I N 1.846 122.388 120.570 -0.046 0.000 2.919 433 I HA 0.261 4.431 4.170 0.001 0.000 0.303 433 I C 1.360 177.459 176.117 -0.031 0.000 1.221 433 I CA 2.219 63.498 61.300 -0.036 0.000 1.444 433 I CB 0.035 38.018 38.000 -0.027 0.000 1.331 433 I HN 1.037 nan 8.210 nan 0.000 0.572 434 G N 4.591 113.375 108.800 -0.026 0.000 2.199 434 G HA2 -0.244 3.716 3.960 0.001 0.000 0.254 434 G HA3 -0.244 3.716 3.960 0.001 0.000 0.254 434 G C -0.078 174.807 174.900 -0.024 0.000 0.982 434 G CA 0.223 45.312 45.100 -0.018 0.000 0.632 434 G HN 0.696 nan 8.290 nan 0.000 0.529 435 D N 0.892 121.264 120.400 -0.046 0.000 2.264 435 D HA 0.633 5.273 4.640 0.001 0.000 0.249 435 D C 0.196 176.435 176.300 -0.102 0.000 1.070 435 D CA 0.550 54.506 54.000 -0.074 0.000 0.912 435 D CB 1.424 42.156 40.800 -0.113 0.000 1.193 435 D HN 0.077 nan 8.370 nan 0.000 0.427 436 T N 0.614 115.076 114.554 -0.152 0.000 2.916 436 T HA 0.370 4.720 4.350 0.001 0.000 0.298 436 T C -0.389 174.009 174.700 -0.503 0.000 1.031 436 T CA -0.594 61.316 62.100 -0.316 0.000 0.993 436 T CB 1.677 70.329 68.868 -0.361 0.000 1.045 436 T HN -0.039 nan 8.240 nan 0.000 0.454 437 V N 3.948 123.517 119.914 -0.575 0.000 2.481 437 V HA 0.589 4.710 4.120 0.001 0.000 0.286 437 V C -1.062 174.567 176.094 -0.775 0.000 1.042 437 V CA -0.422 61.527 62.300 -0.585 0.000 0.928 437 V CB 0.633 32.163 31.823 -0.488 0.000 0.986 437 V HN 0.818 nan 8.190 nan 0.000 0.462 438 Y N 4.140 124.070 120.300 -0.617 0.000 2.669 438 Y HA 0.797 5.349 4.550 0.003 0.000 0.335 438 Y C 0.036 175.706 175.900 -0.384 0.000 1.116 438 Y CA -1.113 56.651 58.100 -0.560 0.000 1.081 438 Y CB 1.934 39.904 38.460 -0.816 0.000 1.297 438 Y HN 0.607 nan 8.280 nan 0.000 0.484 439 I N -1.576 119.082 120.570 0.148 0.000 2.894 439 I HA 0.920 5.090 4.170 0.001 0.000 0.302 439 I C -0.890 175.472 176.117 0.409 0.000 1.188 439 I CA -0.664 60.830 61.300 0.323 0.000 1.014 439 I CB 2.599 40.723 38.000 0.206 0.000 1.242 439 I HN 0.547 nan 8.210 nan 0.000 0.430 440 T N 1.647 116.478 114.554 0.461 0.000 2.821 440 T HA 0.861 5.211 4.350 0.001 0.000 0.306 440 T C -0.716 173.961 174.700 -0.037 0.000 1.313 440 T CA -0.007 62.255 62.100 0.269 0.000 1.012 440 T CB 1.833 70.945 68.868 0.407 0.000 1.298 440 T HN 1.341 nan 8.240 nan 0.000 0.502 441 G N 1.286 109.759 108.800 -0.543 0.000 2.634 441 G HA2 0.369 4.329 3.960 0.001 0.000 0.309 441 G HA3 0.369 4.329 3.960 0.001 0.000 0.309 441 G C 0.254 174.264 174.900 -1.483 0.000 1.299 441 G CA 0.038 44.385 45.100 -1.256 0.000 0.798 441 G HN 0.716 nan 8.290 nan 0.000 0.490 442 N N -0.430 117.697 118.700 -0.955 0.000 2.459 442 N HA -0.013 4.727 4.740 0.001 0.000 0.181 442 N C 0.684 176.065 175.510 -0.214 0.000 1.046 442 N CA 0.508 53.307 53.050 -0.418 0.000 0.904 442 N CB 0.071 38.578 38.487 0.033 0.000 0.964 442 N HN 0.216 nan 8.380 nan 0.000 0.444 443 R N 0.202 120.584 120.500 -0.196 0.000 2.459 443 R HA 0.393 4.733 4.340 0.001 0.000 0.281 443 R C 0.992 177.223 176.300 -0.115 0.000 1.050 443 R CA 0.201 56.235 56.100 -0.109 0.000 1.055 443 R CB 1.068 31.326 30.300 -0.071 0.000 1.045 443 R HN 0.190 nan 8.270 nan 0.000 0.495 444 A N 2.899 125.667 122.820 -0.087 0.000 1.908 444 A HA -0.202 4.119 4.320 0.001 0.000 0.218 444 A C 1.587 179.108 177.584 -0.106 0.000 1.181 444 A CA 1.677 53.653 52.037 -0.102 0.000 0.627 444 A CB -0.258 18.684 19.000 -0.097 0.000 0.818 444 A HN 0.785 nan 8.150 nan 0.000 0.445 445 E N -0.802 119.349 120.200 -0.081 0.000 2.401 445 E HA -0.077 4.273 4.350 0.001 0.000 0.199 445 E C 1.105 177.677 176.600 -0.047 0.000 1.023 445 E CA 0.471 56.835 56.400 -0.061 0.000 0.859 445 E CB -0.012 29.659 29.700 -0.049 0.000 0.780 445 E HN 0.388 nan 8.360 nan 0.000 0.523 446 L N -1.471 119.711 121.223 -0.068 0.000 2.640 446 L HA 0.314 4.654 4.340 0.001 0.000 0.230 446 L C 1.425 178.279 176.870 -0.027 0.000 1.123 446 L CA 1.060 55.862 54.840 -0.063 0.000 0.900 446 L CB 0.026 42.005 42.059 -0.134 0.000 1.146 446 L HN 0.250 nan 8.230 nan 0.000 0.484 447 G N -0.997 107.788 108.800 -0.024 0.000 2.194 447 G HA2 -0.274 3.686 3.960 0.001 0.000 0.236 447 G HA3 -0.274 3.686 3.960 0.001 0.000 0.236 447 G C 0.671 175.594 174.900 0.038 0.000 0.987 447 G CA 0.246 45.386 45.100 0.066 0.000 0.635 447 G HN 0.127 nan 8.290 nan 0.000 0.520 448 S N -1.480 114.162 115.700 -0.096 0.000 3.711 448 S HA -0.263 4.207 4.470 0.001 0.000 0.374 448 S C 0.979 175.619 174.600 0.066 0.000 0.969 448 S CA 1.551 59.690 58.200 -0.101 0.000 1.198 448 S CB -2.128 61.079 63.200 0.012 0.000 0.903 448 S HN 1.859 nan 8.310 nan 0.000 0.493 449 W N -1.638 119.735 121.300 0.122 0.000 3.520 449 W HA -0.219 4.441 4.660 0.000 0.000 0.305 449 W C 0.209 176.795 176.519 0.112 0.000 1.150 449 W CA 0.524 57.940 57.345 0.119 0.000 0.656 449 W CB -1.388 28.091 29.460 0.032 0.000 2.198 449 W HN 0.593 nan 8.180 nan 0.000 1.417 450 D N 0.562 121.125 120.400 0.272 0.000 2.264 450 D HA 0.252 4.892 4.640 0.001 0.000 0.250 450 D C 1.337 177.708 176.300 0.118 0.000 1.113 450 D CA 0.936 55.050 54.000 0.190 0.000 0.871 450 D CB 1.358 42.285 40.800 0.211 0.000 1.167 450 D HN 0.054 nan 8.370 nan 0.000 0.447 451 T N 0.473 115.032 114.554 0.008 0.000 3.022 451 T HA 0.116 4.466 4.350 0.001 0.000 0.250 451 T C 1.474 176.133 174.700 -0.069 0.000 1.060 451 T CA 0.106 62.129 62.100 -0.127 0.000 1.013 451 T CB 0.440 69.063 68.868 -0.408 0.000 0.982 451 T HN 0.278 nan 8.240 nan 0.000 0.508 452 K N 0.911 121.273 120.400 -0.064 0.000 2.017 452 K HA 0.117 4.437 4.320 0.001 0.000 0.207 452 K C 2.520 179.010 176.600 -0.183 0.000 1.035 452 K CA 0.790 57.016 56.287 -0.102 0.000 0.947 452 K CB 0.051 32.506 32.500 -0.074 0.000 0.749 452 K HN 0.273 nan 8.250 nan 0.000 0.443 453 Q N -0.897 118.734 119.800 -0.280 0.000 2.084 453 Q HA -0.047 4.293 4.340 0.001 0.000 0.194 453 Q C 0.576 176.204 176.000 -0.620 0.000 0.969 453 Q CA 1.144 56.597 55.803 -0.583 0.000 0.829 453 Q CB 0.286 28.386 28.738 -1.063 0.000 0.904 453 Q HN 0.372 nan 8.270 nan 0.000 0.464 454 Y N 0.690 120.998 120.300 0.013 0.000 2.801 454 Y HA 0.298 4.849 4.550 0.000 0.000 0.318 454 Y C -2.045 173.882 175.900 0.045 0.000 1.073 454 Y CA -2.267 55.848 58.100 0.025 0.000 1.360 454 Y CB -0.339 38.136 38.460 0.026 0.000 1.220 454 Y HN 0.125 nan 8.280 nan 0.000 0.536 455 P HA 0.130 nan 4.420 nan 0.000 0.274 455 P C -0.143 177.277 177.300 0.200 0.000 1.231 455 P CA -0.039 63.161 63.100 0.167 0.000 0.790 455 P CB 1.779 33.542 31.700 0.105 0.000 0.951 456 I N 1.625 122.333 120.570 0.230 0.000 2.325 456 I HA 0.172 4.343 4.170 0.001 0.000 0.291 456 I C 1.186 177.421 176.117 0.197 0.000 1.019 456 I CA -0.405 61.007 61.300 0.188 0.000 1.302 456 I CB 0.648 38.713 38.000 0.109 0.000 1.401 456 I HN 0.361 nan 8.210 nan 0.000 0.485 457 Q N 6.350 126.220 119.800 0.116 0.000 2.352 457 Q HA 0.430 4.770 4.340 0.001 0.000 0.260 457 Q C -1.285 174.493 176.000 -0.369 0.000 0.976 457 Q CA -0.164 55.484 55.803 -0.258 0.000 0.881 457 Q CB 0.942 29.455 28.738 -0.375 0.000 1.235 457 Q HN 0.587 nan 8.270 nan 0.000 0.419 458 L N 3.487 124.412 121.223 -0.496 0.000 2.322 458 L HA 0.529 4.869 4.340 0.001 0.000 0.269 458 L C -1.179 175.444 176.870 -0.412 0.000 1.012 458 L CA -1.091 53.606 54.840 -0.238 0.000 0.815 458 L CB 1.302 43.346 42.059 -0.025 0.000 1.295 458 L HN 0.726 nan 8.230 nan 0.000 0.438 459 Y N -0.447 119.884 120.300 0.052 0.000 2.499 459 Y HA 0.288 4.837 4.550 -0.001 0.000 0.347 459 Y C -0.484 175.369 175.900 -0.078 0.000 0.987 459 Y CA -0.747 57.359 58.100 0.011 0.000 1.044 459 Y CB 1.520 39.962 38.460 -0.031 0.000 1.245 459 Y HN 0.291 nan 8.280 nan 0.000 0.461 460 Y N 3.406 123.602 120.300 -0.172 0.000 2.436 460 Y HA 0.157 4.704 4.550 -0.005 0.000 0.336 460 Y C -0.156 175.550 175.900 -0.324 0.000 1.049 460 Y CA -0.610 57.136 58.100 -0.591 0.000 1.294 460 Y CB 0.410 38.465 38.460 -0.674 0.000 1.179 460 Y HN 0.571 nan 8.280 nan 0.000 0.520 461 D N 4.335 124.151 120.400 -0.973 0.000 2.412 461 D HA 0.049 4.689 4.640 0.001 0.000 0.224 461 D C 0.869 176.541 176.300 -1.046 0.000 1.093 461 D CA 0.211 53.804 54.000 -0.679 0.000 0.850 461 D CB 1.254 41.855 40.800 -0.331 0.000 1.046 461 D HN 0.761 nan 8.370 nan 0.000 0.507 462 S N 3.392 118.549 115.700 -0.905 0.000 2.419 462 S HA -0.220 4.250 4.470 0.001 0.000 0.233 462 S C 1.264 175.545 174.600 -0.532 0.000 1.016 462 S CA 1.069 58.840 58.200 -0.716 0.000 0.974 462 S CB -0.371 62.566 63.200 -0.439 0.000 0.786 462 S HN 0.602 nan 8.310 nan 0.000 0.492 463 H N 2.117 121.030 119.070 -0.261 0.000 2.307 463 H HA 0.102 4.653 4.556 -0.008 0.000 0.303 463 H C 2.726 177.964 175.328 -0.149 0.000 1.073 463 H CA 1.682 57.634 56.048 -0.161 0.000 1.338 463 H CB -0.368 29.318 29.762 -0.128 0.000 1.389 463 H HN 0.615 nan 8.280 nan 0.000 0.503 464 S N -0.056 115.611 115.700 -0.056 0.000 2.496 464 S HA -0.109 4.361 4.470 0.001 0.000 0.224 464 S C 0.895 175.432 174.600 -0.106 0.000 0.996 464 S CA 0.435 58.596 58.200 -0.064 0.000 0.927 464 S CB -0.213 62.951 63.200 -0.059 0.000 0.774 464 S HN 0.641 nan 8.310 nan 0.000 0.524 465 N N 1.758 120.313 118.700 -0.241 0.000 2.756 465 N HA -0.179 4.562 4.740 0.001 0.000 0.248 465 N C -1.387 174.047 175.510 -0.126 0.000 1.062 465 N CA 0.854 53.779 53.050 -0.208 0.000 0.696 465 N CB -1.074 37.396 38.487 -0.027 0.000 0.946 465 N HN 0.767 nan 8.380 nan 0.000 0.548 466 D N -1.204 119.016 120.400 -0.299 0.000 2.759 466 D HA 0.425 5.065 4.640 0.001 0.000 0.321 466 D C -0.851 175.334 176.300 -0.191 0.000 1.267 466 D CA -0.504 53.479 54.000 -0.028 0.000 0.933 466 D CB 0.319 41.198 40.800 0.132 0.000 1.431 466 D HN 0.157 nan 8.370 nan 0.000 0.504 467 W N 0.581 121.930 121.300 0.083 0.000 2.478 467 W HA 0.536 5.202 4.660 0.010 0.000 0.318 467 W C 0.177 176.728 176.519 0.054 0.000 1.062 467 W CA -0.633 56.756 57.345 0.072 0.000 1.210 467 W CB 1.921 31.408 29.460 0.045 0.000 1.325 467 W HN 0.468 nan 8.180 nan 0.000 0.496 468 R N 1.654 122.278 120.500 0.207 0.000 2.739 468 R HA 0.955 5.295 4.340 0.001 0.000 0.271 468 R C -0.655 175.767 176.300 0.204 0.000 1.010 468 R CA -1.060 55.140 56.100 0.168 0.000 0.897 468 R CB 1.875 32.236 30.300 0.100 0.000 1.236 468 R HN 0.502 nan 8.270 nan 0.000 0.466 469 G N 0.606 109.507 108.800 0.169 0.000 2.673 469 G HA2 0.318 4.279 3.960 0.001 0.000 0.292 469 G HA3 0.318 4.279 3.960 0.001 0.000 0.292 469 G C -1.757 173.222 174.900 0.130 0.000 1.450 469 G CA -0.888 44.337 45.100 0.208 0.000 0.837 469 G HN 0.460 nan 8.290 nan 0.000 0.505 470 N N -0.712 118.063 118.700 0.125 0.000 2.487 470 N HA 0.662 5.402 4.740 0.001 0.000 0.292 470 N C -0.992 174.564 175.510 0.077 0.000 1.108 470 N CA -0.411 52.691 53.050 0.086 0.000 0.956 470 N CB 2.505 41.029 38.487 0.062 0.000 1.176 470 N HN 0.595 nan 8.380 nan 0.000 0.484 471 V N 1.002 120.950 119.914 0.057 0.000 2.891 471 V HA 0.317 4.438 4.120 0.001 0.000 0.304 471 V C -1.175 174.934 176.094 0.024 0.000 1.171 471 V CA -0.697 61.626 62.300 0.038 0.000 0.943 471 V CB 2.036 33.867 31.823 0.014 0.000 1.037 471 V HN 0.308 nan 8.190 nan 0.000 0.427 472 V N 7.691 127.613 119.914 0.013 0.000 2.432 472 V HA 0.467 4.588 4.120 0.001 0.000 0.271 472 V C 0.134 176.217 176.094 -0.019 0.000 1.046 472 V CA 0.011 62.309 62.300 -0.003 0.000 0.945 472 V CB 0.924 32.745 31.823 -0.003 0.000 0.992 472 V HN 0.709 nan 8.190 nan 0.000 0.471 473 L N 6.916 128.118 121.223 -0.035 0.000 2.301 473 L HA 0.602 4.943 4.340 0.001 0.000 0.264 473 L C -2.427 174.402 176.870 -0.069 0.000 1.016 473 L CA -2.083 52.725 54.840 -0.053 0.000 0.821 473 L CB 2.902 44.924 42.059 -0.062 0.000 1.346 473 L HN 0.386 nan 8.230 nan 0.000 0.429 474 P HA 0.164 nan 4.420 nan 0.000 0.280 474 P C -0.736 176.508 177.300 -0.093 0.000 1.300 474 P CA -0.223 62.837 63.100 -0.066 0.000 0.785 474 P CB 1.077 32.747 31.700 -0.049 0.000 0.874 475 A N 4.166 126.925 122.820 -0.100 0.000 2.498 475 A HA 0.099 4.420 4.320 0.001 0.000 0.239 475 A C 1.028 178.554 177.584 -0.097 0.000 1.068 475 A CA 0.160 52.122 52.037 -0.125 0.000 0.766 475 A CB -0.578 18.358 19.000 -0.106 0.000 1.003 475 A HN 0.707 nan 8.150 nan 0.000 0.497 476 E N -0.915 119.219 120.200 -0.110 0.000 4.028 476 E HA -0.162 4.189 4.350 0.001 0.000 0.343 476 E C -0.165 176.404 176.600 -0.051 0.000 0.700 476 E CA 0.855 57.212 56.400 -0.072 0.000 1.288 476 E CB -0.913 28.757 29.700 -0.050 0.000 1.677 476 E HN 0.681 nan 8.360 nan 0.000 0.424 477 R N 1.153 121.620 120.500 -0.056 0.000 2.604 477 R HA 0.391 4.731 4.340 0.001 0.000 0.287 477 R C 0.058 176.356 176.300 -0.003 0.000 0.970 477 R CA -0.804 55.282 56.100 -0.023 0.000 0.946 477 R CB 0.887 31.174 30.300 -0.022 0.000 1.127 477 R HN -0.006 nan 8.270 nan 0.000 0.473 478 N N 2.148 120.867 118.700 0.032 0.000 2.530 478 N HA 0.407 5.147 4.740 0.001 0.000 0.277 478 N C 0.194 175.764 175.510 0.100 0.000 1.168 478 N CA -0.201 52.897 53.050 0.079 0.000 0.979 478 N CB 0.919 39.455 38.487 0.082 0.000 1.141 478 N HN 0.499 nan 8.380 nan 0.000 0.459 479 I N -3.092 117.580 120.570 0.169 0.000 2.994 479 I HA 0.620 4.790 4.170 0.001 0.000 0.306 479 I C -0.874 175.386 176.117 0.237 0.000 1.195 479 I CA -0.870 60.541 61.300 0.184 0.000 1.001 479 I CB 2.596 40.718 38.000 0.205 0.000 1.244 479 I HN 0.223 nan 8.210 nan 0.000 0.437 480 E N 2.784 123.110 120.200 0.210 0.000 2.292 480 E HA 0.690 5.040 4.350 0.001 0.000 0.272 480 E C -1.730 174.995 176.600 0.209 0.000 0.881 480 E CA -0.589 55.924 56.400 0.189 0.000 0.754 480 E CB 2.766 32.616 29.700 0.249 0.000 1.201 480 E HN 0.580 nan 8.360 nan 0.000 0.425 481 F N -0.253 119.759 119.950 0.105 0.000 2.745 481 F HA 0.704 5.231 4.527 -0.000 0.000 0.316 481 F C -1.410 174.575 175.800 0.308 0.000 1.155 481 F CA -1.025 57.019 58.000 0.074 0.000 0.937 481 F CB 1.633 40.625 39.000 -0.013 0.000 1.361 481 F HN 0.108 nan 8.300 nan 0.000 0.472 482 K N 0.921 121.706 120.400 0.641 0.000 2.546 482 K HA 0.751 5.071 4.320 0.001 0.000 0.264 482 K C -1.514 175.506 176.600 0.700 0.000 0.937 482 K CA -0.917 55.715 56.287 0.576 0.000 0.833 482 K CB 2.675 35.562 32.500 0.645 0.000 1.378 482 K HN 1.050 nan 8.250 nan 0.000 0.432 483 A N 2.126 125.264 122.820 0.531 0.000 2.282 483 A HA 0.869 5.190 4.320 0.001 0.000 0.319 483 A C -0.943 176.948 177.584 0.513 0.000 1.121 483 A CA -0.395 51.925 52.037 0.471 0.000 0.836 483 A CB 0.162 19.406 19.000 0.407 0.000 1.146 483 A HN 0.588 nan 8.150 nan 0.000 0.494 484 F N -1.345 118.694 119.950 0.148 0.000 2.686 484 F HA 0.766 5.294 4.527 0.002 0.000 0.311 484 F C -1.324 174.472 175.800 -0.007 0.000 1.128 484 F CA -1.397 56.559 58.000 -0.074 0.000 0.946 484 F CB 0.947 39.305 39.000 -1.070 0.000 1.336 484 F HN 0.363 nan 8.300 nan 0.000 0.457 485 I N 2.338 122.928 120.570 0.033 0.000 2.354 485 I HA 0.451 4.622 4.170 0.001 0.000 0.292 485 I C -0.716 175.415 176.117 0.024 0.000 0.989 485 I CA -0.663 60.566 61.300 -0.119 0.000 1.188 485 I CB 1.920 39.821 38.000 -0.165 0.000 1.342 485 I HN 0.679 nan 8.210 nan 0.000 0.457 486 K N 5.299 125.720 120.400 0.034 0.000 2.426 486 K HA 0.510 4.831 4.320 0.001 0.000 0.254 486 K C -0.403 176.247 176.600 0.084 0.000 0.936 486 K CA -0.504 55.861 56.287 0.131 0.000 0.801 486 K CB 1.499 34.132 32.500 0.221 0.000 1.139 486 K HN 0.732 nan 8.250 nan 0.000 0.424 487 S N 2.585 118.318 115.700 0.055 0.000 2.645 487 S HA 0.192 4.662 4.470 0.001 0.000 0.266 487 S C 1.062 175.687 174.600 0.042 0.000 1.258 487 S CA -0.739 57.480 58.200 0.031 0.000 0.990 487 S CB 1.455 64.665 63.200 0.017 0.000 0.967 487 S HN 0.739 nan 8.310 nan 0.000 0.556 488 K N 0.826 121.242 120.400 0.027 0.000 2.074 488 K HA -0.207 4.114 4.320 0.001 0.000 0.209 488 K C 1.427 178.042 176.600 0.025 0.000 1.048 488 K CA 2.158 58.462 56.287 0.028 0.000 0.926 488 K CB -0.694 31.816 32.500 0.016 0.000 0.713 488 K HN 0.900 nan 8.250 nan 0.000 0.444 489 D N -1.631 118.781 120.400 0.020 0.000 2.378 489 D HA -0.060 4.581 4.640 0.001 0.000 0.222 489 D C 1.035 177.345 176.300 0.017 0.000 0.980 489 D CA 1.141 55.151 54.000 0.016 0.000 0.907 489 D CB -0.008 40.800 40.800 0.014 0.000 0.899 489 D HN 0.391 nan 8.370 nan 0.000 0.527 490 G N -1.434 107.380 108.800 0.024 0.000 2.179 490 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 490 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 490 G C 0.279 175.196 174.900 0.029 0.000 0.990 490 G CA 0.081 45.193 45.100 0.020 0.000 0.646 490 G HN 0.433 nan 8.290 nan 0.000 0.517 491 T N 1.297 115.873 114.554 0.036 0.000 2.832 491 T HA 0.474 4.824 4.350 0.001 0.000 0.296 491 T C 0.499 175.236 174.700 0.061 0.000 0.968 491 T CA -0.065 62.060 62.100 0.042 0.000 1.107 491 T CB 2.145 71.035 68.868 0.036 0.000 0.916 491 T HN 0.344 nan 8.240 nan 0.000 0.517 492 V N 5.804 125.759 119.914 0.067 0.000 2.385 492 V HA 0.178 4.298 4.120 0.001 0.000 0.269 492 V C 1.320 177.463 176.094 0.082 0.000 1.043 492 V CA -0.241 62.107 62.300 0.081 0.000 0.906 492 V CB 1.122 32.953 31.823 0.014 0.000 0.995 492 V HN 0.843 nan 8.190 nan 0.000 0.467 493 K N 2.679 123.128 120.400 0.082 0.000 2.021 493 K HA 0.079 4.400 4.320 0.001 0.000 0.205 493 K C 0.600 177.289 176.600 0.148 0.000 1.047 493 K CA 1.193 57.534 56.287 0.090 0.000 0.943 493 K CB 0.191 32.724 32.500 0.055 0.000 0.725 493 K HN 0.785 nan 8.250 nan 0.000 0.439 494 S N -1.337 114.482 115.700 0.197 0.000 2.615 494 S HA 0.462 4.932 4.470 0.001 0.000 0.269 494 S C -1.762 173.046 174.600 0.345 0.000 1.161 494 S CA -1.157 57.235 58.200 0.320 0.000 0.817 494 S CB 0.956 64.408 63.200 0.420 0.000 1.131 494 S HN 0.233 nan 8.310 nan 0.000 0.467 495 W N 0.992 122.379 121.300 0.145 0.000 2.781 495 W HA 0.600 5.260 4.660 0.001 0.000 0.345 495 W C 0.224 176.399 176.519 -0.573 0.000 1.085 495 W CA -0.546 56.797 57.345 -0.004 0.000 1.198 495 W CB 1.449 30.896 29.460 -0.022 0.000 1.423 495 W HN 0.923 nan 8.180 nan 0.000 0.532 496 Q N 0.904 120.399 119.800 -0.508 0.000 2.369 496 Q HA -0.039 4.301 4.340 0.001 0.000 0.295 496 Q C 1.002 176.689 176.000 -0.521 0.000 1.075 496 Q CA 0.976 56.194 55.803 -0.976 0.000 0.941 496 Q CB 1.047 29.589 28.738 -0.326 0.000 1.260 496 Q HN 0.661 nan 8.270 nan 0.000 0.417 497 T N 3.629 117.842 114.554 -0.568 0.000 2.622 497 T HA -0.051 4.299 4.350 0.001 0.000 0.266 497 T C 0.630 175.217 174.700 -0.190 0.000 1.047 497 T CA 0.918 62.838 62.100 -0.300 0.000 1.159 497 T CB 0.114 68.839 68.868 -0.238 0.000 0.863 497 T HN 0.460 nan 8.240 nan 0.000 0.422 498 I N 1.321 121.795 120.570 -0.161 0.000 2.460 498 I HA 0.316 4.486 4.170 0.001 0.000 0.298 498 I C 0.268 176.319 176.117 -0.110 0.000 0.989 498 I CA -0.701 60.528 61.300 -0.117 0.000 1.173 498 I CB 1.434 39.382 38.000 -0.088 0.000 1.338 498 I HN 0.243 nan 8.210 nan 0.000 0.456 499 Q N 4.445 124.183 119.800 -0.105 0.000 2.311 499 Q HA 0.051 4.392 4.340 0.001 0.000 0.272 499 Q C -0.686 175.217 176.000 -0.163 0.000 1.012 499 Q CA -0.180 55.566 55.803 -0.095 0.000 0.891 499 Q CB 0.869 29.567 28.738 -0.066 0.000 1.201 499 Q HN 0.418 nan 8.270 nan 0.000 0.391 500 Q N 1.199 120.787 119.800 -0.354 0.000 2.204 500 Q HA 0.536 4.876 4.340 0.001 0.000 0.254 500 Q C -0.786 174.872 176.000 -0.569 0.000 0.981 500 Q CA -0.367 55.103 55.803 -0.555 0.000 0.897 500 Q CB 2.107 30.204 28.738 -1.067 0.000 1.273 500 Q HN 0.814 nan 8.270 nan 0.000 0.464 501 S N -0.912 114.612 115.700 -0.294 0.000 2.565 501 S HA 0.645 5.115 4.470 0.001 0.000 0.269 501 S C -1.850 172.916 174.600 0.276 0.000 1.153 501 S CA -0.876 57.325 58.200 0.002 0.000 0.835 501 S CB 1.499 64.741 63.200 0.069 0.000 1.122 501 S HN 0.571 nan 8.310 nan 0.000 0.462 502 W N 2.239 123.650 121.300 0.186 0.000 2.591 502 W HA 0.482 5.143 4.660 0.001 0.000 0.311 502 W C -1.691 174.913 176.519 0.142 0.000 1.003 502 W CA -1.299 56.183 57.345 0.228 0.000 1.332 502 W CB 0.823 30.423 29.460 0.233 0.000 1.272 502 W HN 0.884 nan 8.180 nan 0.000 0.412 503 N N 6.123 125.049 118.700 0.377 0.000 2.626 503 N HA 0.406 5.147 4.740 0.001 0.000 0.242 503 N C -2.271 173.325 175.510 0.143 0.000 1.005 503 N CA -0.851 52.318 53.050 0.197 0.000 0.905 503 N CB 1.863 40.441 38.487 0.152 0.000 1.128 503 N HN 0.060 nan 8.380 nan 0.000 0.512 504 P HA 0.344 nan 4.420 nan 0.000 0.292 504 P C -0.523 176.647 177.300 -0.217 0.000 1.304 504 P CA -0.605 62.486 63.100 -0.015 0.000 0.848 504 P CB 1.039 32.717 31.700 -0.037 0.000 1.260 505 V N 2.012 121.732 119.914 -0.323 0.000 2.585 505 V HA 0.098 4.219 4.120 0.001 0.000 0.296 505 V C -1.843 173.921 176.094 -0.550 0.000 1.035 505 V CA -0.790 61.079 62.300 -0.718 0.000 1.084 505 V CB -0.169 31.378 31.823 -0.459 0.000 0.953 505 V HN 0.599 nan 8.190 nan 0.000 0.483 506 P HA 0.086 nan 4.420 nan 0.000 0.271 506 P C 0.519 177.686 177.300 -0.222 0.000 1.233 506 P CA -0.375 62.536 63.100 -0.315 0.000 0.789 506 P CB 0.573 32.139 31.700 -0.223 0.000 0.951 507 L N -0.198 120.949 121.223 -0.127 0.000 2.478 507 L HA 0.029 4.370 4.340 0.001 0.000 0.223 507 L C 1.158 177.986 176.870 -0.070 0.000 1.140 507 L CA 1.387 56.173 54.840 -0.089 0.000 0.842 507 L CB -0.800 41.224 42.059 -0.058 0.000 0.953 507 L HN 0.362 nan 8.230 nan 0.000 0.452 508 K N -2.280 118.081 120.400 -0.064 0.000 2.281 508 K HA 0.420 4.740 4.320 0.001 0.000 0.242 508 K C -0.566 176.017 176.600 -0.028 0.000 0.971 508 K CA -0.664 55.603 56.287 -0.034 0.000 0.834 508 K CB 1.106 33.600 32.500 -0.010 0.000 1.181 508 K HN -0.298 nan 8.250 nan 0.000 0.435 509 T N 1.941 116.493 114.554 -0.004 0.000 2.799 509 T HA 0.126 4.476 4.350 0.001 0.000 0.296 509 T C -0.169 174.570 174.700 0.065 0.000 0.947 509 T CA 0.199 62.312 62.100 0.023 0.000 1.141 509 T CB 0.675 69.557 68.868 0.024 0.000 0.891 509 T HN 0.702 nan 8.240 nan 0.000 0.533 510 T N 1.457 116.088 114.554 0.128 0.000 2.584 510 T HA 0.718 5.068 4.350 0.001 0.000 0.273 510 T C -1.200 173.678 174.700 0.296 0.000 0.978 510 T CA -0.270 61.943 62.100 0.189 0.000 1.159 510 T CB 1.074 70.068 68.868 0.211 0.000 1.556 510 T HN 0.679 nan 8.240 nan 0.000 0.472 511 S N 0.222 116.123 115.700 0.336 0.000 2.588 511 S HA 0.603 5.074 4.470 0.001 0.000 0.275 511 S C -1.689 172.972 174.600 0.102 0.000 1.130 511 S CA -0.742 57.619 58.200 0.269 0.000 0.855 511 S CB 1.642 64.921 63.200 0.131 0.000 1.116 511 S HN 0.867 nan 8.310 nan 0.000 0.472 512 H N 0.850 119.745 119.070 -0.293 0.000 2.547 512 H HA 0.576 5.132 4.556 0.000 0.000 0.342 512 H C -1.247 173.956 175.328 -0.209 0.000 1.048 512 H CA -0.096 55.601 56.048 -0.585 0.000 1.204 512 H CB 1.698 30.699 29.762 -1.268 0.000 1.493 512 H HN 0.801 nan 8.280 nan 0.000 0.511 513 T N 3.608 118.009 114.554 -0.255 0.000 2.829 513 T HA 0.489 4.839 4.350 0.001 0.000 0.280 513 T C -0.506 174.171 174.700 -0.037 0.000 0.999 513 T CA -0.747 61.326 62.100 -0.046 0.000 0.983 513 T CB 1.354 70.201 68.868 -0.036 0.000 0.968 513 T HN 0.680 nan 8.240 nan 0.000 0.446 514 S N 1.129 116.892 115.700 0.105 0.000 2.596 514 S HA 0.776 5.246 4.470 0.001 0.000 0.270 514 S C -1.084 173.603 174.600 0.145 0.000 1.155 514 S CA -0.969 57.296 58.200 0.108 0.000 0.827 514 S CB 1.579 64.881 63.200 0.170 0.000 1.130 514 S HN 0.529 nan 8.310 nan 0.000 0.467 515 S N 1.085 116.860 115.700 0.126 0.000 2.578 515 S HA 0.520 4.991 4.470 0.001 0.000 0.301 515 S C -0.263 174.456 174.600 0.198 0.000 1.091 515 S CA -0.826 57.475 58.200 0.168 0.000 1.032 515 S CB 0.737 64.015 63.200 0.130 0.000 1.064 515 S HN 0.718 nan 8.310 nan 0.000 0.508 516 W N 0.000 121.315 121.300 0.026 0.000 2.388 516 W HA 0.000 4.662 4.660 0.003 0.000 0.303 516 W CA 0.000 57.346 57.345 0.001 0.000 1.226 516 W CB 0.000 29.423 29.460 -0.062 0.000 1.126 516 W HN 0.000 nan 8.180 nan 0.000 0.535