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 3np5_1_D DATA FIRST_RESID 470 DATA SEQUENCE EYGYIVTDQK PLSLAAGVKL LEILAEHVHM SSGSFINISV VGPALTFRIR DATA SEQUENCE HNEQNLSLAD VTQQAGLVKS ELEAQTGLQI LQTGVGQRE 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 470 E HA 0.000 nan 4.350 nan 0.000 0.291 470 E C 0.000 176.664 176.600 0.106 0.000 1.382 470 E CA 0.000 56.428 56.400 0.047 0.000 0.976 470 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 471 Y N 0.007 120.292 120.300 -0.026 0.000 2.545 471 Y HA 0.903 5.453 4.550 0.000 0.000 0.348 471 Y C -0.086 175.704 175.900 -0.182 0.000 1.002 471 Y CA -0.816 57.230 58.100 -0.089 0.000 1.039 471 Y CB 1.612 40.026 38.460 -0.076 0.000 1.271 471 Y HN 0.493 nan 8.280 nan 0.000 0.467 472 G N 1.189 109.743 108.800 -0.410 0.000 2.410 472 G HA2 0.530 4.489 3.960 -0.001 0.000 0.330 472 G HA3 0.530 4.489 3.960 -0.001 0.000 0.330 472 G C -1.914 172.512 174.900 -0.791 0.000 1.142 472 G CA -0.845 43.775 45.100 -0.799 0.000 0.902 472 G HN 0.934 nan 8.290 nan 0.000 0.491 473 Y N -1.089 118.937 120.300 -0.457 0.000 2.588 473 Y HA 0.797 5.347 4.550 -0.001 0.000 0.343 473 Y C -1.044 174.883 175.900 0.045 0.000 1.065 473 Y CA -1.866 56.146 58.100 -0.146 0.000 1.038 473 Y CB 1.681 40.159 38.460 0.029 0.000 1.297 473 Y HN 0.416 nan 8.280 nan 0.000 0.467 474 I N 2.934 123.681 120.570 0.294 0.000 2.512 474 I HA 0.412 4.581 4.170 -0.001 0.000 0.287 474 I C -1.286 174.964 176.117 0.221 0.000 1.069 474 I CA -1.090 60.329 61.300 0.199 0.000 1.056 474 I CB 2.216 40.307 38.000 0.152 0.000 1.229 474 I HN 0.495 nan 8.210 nan 0.000 0.429 475 V N 4.787 124.828 119.914 0.211 0.000 2.383 475 V HA 0.437 4.556 4.120 -0.001 0.000 0.275 475 V C 0.606 176.752 176.094 0.087 0.000 1.036 475 V CA -0.365 62.023 62.300 0.146 0.000 0.889 475 V CB 1.339 33.249 31.823 0.145 0.000 0.985 475 V HN 0.880 nan 8.190 nan 0.000 0.459 476 T N 0.068 114.661 114.554 0.064 0.000 2.910 476 T HA 0.331 4.681 4.350 -0.001 0.000 0.279 476 T C 0.589 175.308 174.700 0.032 0.000 0.989 476 T CA -0.262 61.862 62.100 0.041 0.000 0.968 476 T CB 1.555 70.442 68.868 0.033 0.000 1.135 476 T HN 0.687 nan 8.240 nan 0.000 0.562 477 D N -0.862 119.552 120.400 0.023 0.000 2.328 477 D HA 0.013 4.652 4.640 -0.001 0.000 0.221 477 D C 0.095 176.404 176.300 0.014 0.000 1.072 477 D CA -0.169 53.841 54.000 0.017 0.000 0.850 477 D CB -0.028 40.779 40.800 0.013 0.000 0.922 477 D HN 0.320 nan 8.370 nan 0.000 0.516 478 Q N 0.574 120.383 119.800 0.015 0.000 2.327 478 Q HA 0.338 4.677 4.340 -0.001 0.000 0.254 478 Q C -0.463 175.543 176.000 0.010 0.000 0.952 478 Q CA 0.065 55.875 55.803 0.012 0.000 0.884 478 Q CB 1.535 30.280 28.738 0.012 0.000 1.224 478 Q HN -0.035 nan 8.270 nan 0.000 0.422 479 K N 3.105 123.509 120.400 0.007 0.000 2.675 479 K HA 0.360 4.680 4.320 -0.001 0.000 0.224 479 K C -2.457 174.146 176.600 0.004 0.000 1.003 479 K CA -1.310 54.980 56.287 0.005 0.000 1.034 479 K CB 0.552 33.055 32.500 0.004 0.000 1.218 479 K HN 0.420 nan 8.250 nan 0.000 0.507 480 P HA 0.341 nan 4.420 nan 0.000 0.283 480 P C -0.855 176.450 177.300 0.008 0.000 1.278 480 P CA -0.949 62.155 63.100 0.006 0.000 0.834 480 P CB 0.841 32.544 31.700 0.004 0.000 1.150 481 L N 1.287 122.517 121.223 0.012 0.000 2.453 481 L HA 0.211 4.550 4.340 -0.001 0.000 0.272 481 L C 0.576 177.452 176.870 0.011 0.000 1.182 481 L CA 0.344 55.192 54.840 0.014 0.000 0.858 481 L CB 0.005 42.077 42.059 0.022 0.000 1.120 481 L HN 0.620 nan 8.230 nan 0.000 0.474 482 S N 4.247 119.952 115.700 0.008 0.000 2.632 482 S HA 0.198 4.668 4.470 -0.001 0.000 0.267 482 S C 0.941 175.545 174.600 0.006 0.000 1.276 482 S CA -0.303 57.901 58.200 0.006 0.000 0.998 482 S CB 0.913 64.115 63.200 0.003 0.000 0.953 482 S HN 0.793 nan 8.310 nan 0.000 0.547 483 L N 2.126 123.352 121.223 0.005 0.000 2.056 483 L HA 0.128 4.467 4.340 -0.001 0.000 0.207 483 L C 2.620 179.490 176.870 -0.000 0.000 1.078 483 L CA 2.290 57.133 54.840 0.005 0.000 0.749 483 L CB -1.416 40.647 42.059 0.007 0.000 0.901 483 L HN 0.953 nan 8.230 nan 0.000 0.433 484 A N -0.453 122.367 122.820 -0.000 0.000 1.908 484 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 484 A C 2.433 180.012 177.584 -0.008 0.000 1.181 484 A CA 1.899 53.934 52.037 -0.003 0.000 0.627 484 A CB -1.133 17.867 19.000 -0.001 0.000 0.818 484 A HN 0.578 nan 8.150 nan 0.000 0.445 485 A N -0.582 122.234 122.820 -0.007 0.000 1.873 485 A HA 0.189 4.508 4.320 -0.001 0.000 0.215 485 A C 2.446 180.018 177.584 -0.021 0.000 1.186 485 A CA 1.843 53.873 52.037 -0.010 0.000 0.616 485 A CB -1.427 17.570 19.000 -0.004 0.000 0.823 485 A HN 0.711 nan 8.150 nan 0.000 0.442 486 G N -0.386 108.405 108.800 -0.016 0.000 2.421 486 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.216 486 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.216 486 G C 1.524 176.381 174.900 -0.071 0.000 1.171 486 G CA 1.324 46.408 45.100 -0.027 0.000 0.775 486 G HN 0.312 nan 8.290 nan 0.000 0.543 487 V N 0.877 120.760 119.914 -0.052 0.000 2.282 487 V HA -0.220 3.900 4.120 -0.001 0.000 0.249 487 V C 2.704 178.754 176.094 -0.073 0.000 1.057 487 V CA 2.428 64.690 62.300 -0.062 0.000 1.032 487 V CB -0.462 31.346 31.823 -0.024 0.000 0.645 487 V HN 0.351 nan 8.190 nan 0.000 0.447 488 K N -0.217 120.154 120.400 -0.049 0.000 2.097 488 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 488 K C 1.976 178.538 176.600 -0.063 0.000 1.049 488 K CA 1.200 57.464 56.287 -0.040 0.000 0.933 488 K CB -0.353 32.135 32.500 -0.020 0.000 0.717 488 K HN 0.387 nan 8.250 nan 0.000 0.442 489 L N 0.294 121.462 121.223 -0.091 0.000 2.013 489 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 489 L C 2.175 178.915 176.870 -0.216 0.000 1.073 489 L CA 1.358 56.122 54.840 -0.126 0.000 0.753 489 L CB -0.467 41.515 42.059 -0.127 0.000 0.890 489 L HN 0.236 nan 8.230 nan 0.000 0.432 490 L N -0.850 120.177 121.223 -0.328 0.000 2.141 490 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 490 L C 2.452 179.210 176.870 -0.187 0.000 1.094 490 L CA 1.084 55.593 54.840 -0.551 0.000 0.763 490 L CB -0.451 41.190 42.059 -0.696 0.000 0.908 490 L HN 0.296 nan 8.230 nan 0.000 0.437 491 E N 0.422 120.579 120.200 -0.070 0.000 2.072 491 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 491 E C 2.270 178.902 176.600 0.054 0.000 0.985 491 E CA 1.081 57.496 56.400 0.026 0.000 0.801 491 E CB -0.035 29.673 29.700 0.013 0.000 0.750 491 E HN 0.470 nan 8.360 nan 0.000 0.452 492 I N 0.604 121.195 120.570 0.036 0.000 2.252 492 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 492 I C 2.039 178.267 176.117 0.186 0.000 1.102 492 I CA 0.520 61.880 61.300 0.101 0.000 1.385 492 I CB -0.097 37.951 38.000 0.080 0.000 1.064 492 I HN 0.127 nan 8.210 nan 0.000 0.414 493 L N 0.839 122.112 121.223 0.084 0.000 2.017 493 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 493 L C 2.793 179.804 176.870 0.235 0.000 1.073 493 L CA 2.071 56.981 54.840 0.117 0.000 0.745 493 L CB -1.626 40.404 42.059 -0.048 0.000 0.894 493 L HN 0.217 nan 8.230 nan 0.000 0.432 494 A N -0.550 122.443 122.820 0.288 0.000 1.884 494 A HA -0.287 4.033 4.320 -0.001 0.000 0.219 494 A C 2.237 179.920 177.584 0.165 0.000 1.197 494 A CA 2.163 54.357 52.037 0.263 0.000 0.637 494 A CB -0.655 18.484 19.000 0.232 0.000 0.827 494 A HN 0.537 nan 8.150 nan 0.000 0.450 495 E N -1.647 118.630 120.200 0.128 0.000 2.106 495 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 495 E C 1.920 178.577 176.600 0.095 0.000 0.984 495 E CA 1.331 57.777 56.400 0.076 0.000 0.806 495 E CB -0.243 29.452 29.700 -0.008 0.000 0.750 495 E HN 0.851 nan 8.360 nan 0.000 0.458 496 H N -0.512 118.614 119.070 0.094 0.000 2.389 496 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 496 H C 2.027 177.277 175.328 -0.130 0.000 1.081 496 H CA 1.503 57.563 56.048 0.021 0.000 1.345 496 H CB 0.201 29.962 29.762 -0.001 0.000 1.393 496 H HN 0.091 nan 8.280 nan 0.000 0.520 497 V N -1.901 118.055 119.914 0.069 0.000 3.646 497 V HA 0.055 4.175 4.120 -0.001 0.000 0.277 497 V C -0.313 175.788 176.094 0.012 0.000 1.274 497 V CA 0.197 62.475 62.300 -0.037 0.000 1.164 497 V CB -1.272 30.578 31.823 0.045 0.000 0.926 497 V HN 0.599 nan 8.190 nan 0.000 0.442 498 H N -0.187 118.901 119.070 0.030 0.000 2.819 498 H HA -0.126 4.430 4.556 -0.000 0.000 0.323 498 H C -0.076 175.245 175.328 -0.011 0.000 1.243 498 H CA 0.548 56.597 56.048 0.002 0.000 1.163 498 H CB -1.392 28.371 29.762 0.001 0.000 1.493 498 H HN 0.586 nan 8.280 nan 0.000 0.434 499 M N -0.088 119.567 119.600 0.092 0.000 2.575 499 M HA 0.278 4.757 4.480 -0.001 0.000 0.284 499 M C 0.121 176.421 176.300 -0.001 0.000 1.253 499 M CA -0.763 54.541 55.300 0.007 0.000 0.861 499 M CB 2.362 34.917 32.600 -0.075 0.000 1.733 499 M HN 0.101 nan 8.290 nan 0.000 0.462 500 S N 0.320 116.004 115.700 -0.026 0.000 2.549 500 S HA 0.094 4.564 4.470 -0.001 0.000 0.283 500 S C 1.015 175.607 174.600 -0.014 0.000 1.320 500 S CA -0.092 58.100 58.200 -0.013 0.000 1.058 500 S CB 0.672 63.860 63.200 -0.020 0.000 0.882 500 S HN 0.710 nan 8.310 nan 0.000 0.498 501 S N 4.094 119.826 115.700 0.053 0.000 2.407 501 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 501 S C 1.942 176.616 174.600 0.124 0.000 1.036 501 S CA 1.496 59.782 58.200 0.143 0.000 1.013 501 S CB -0.659 62.609 63.200 0.113 0.000 0.820 501 S HN 0.938 nan 8.310 nan 0.000 0.476 502 G N 0.383 109.207 108.800 0.040 0.000 2.598 502 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.215 502 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.215 502 G C 1.361 176.247 174.900 -0.023 0.000 1.131 502 G CA 0.648 45.763 45.100 0.025 0.000 0.785 502 G HN 0.512 nan 8.290 nan 0.000 0.539 503 S N 0.313 115.942 115.700 -0.118 0.000 2.419 503 S HA 0.072 4.542 4.470 -0.001 0.000 0.233 503 S C 0.408 174.841 174.600 -0.278 0.000 1.016 503 S CA 0.205 58.270 58.200 -0.224 0.000 0.974 503 S CB -0.196 62.798 63.200 -0.344 0.000 0.786 503 S HN 0.265 nan 8.310 nan 0.000 0.492 504 F N 2.419 122.375 119.950 0.010 0.000 2.471 504 F HA 0.382 4.908 4.527 -0.001 0.000 0.365 504 F C 0.494 176.323 175.800 0.048 0.000 1.095 504 F CA -1.086 56.931 58.000 0.028 0.000 1.174 504 F CB -0.135 38.829 39.000 -0.061 0.000 1.105 504 F HN 0.042 nan 8.300 nan 0.000 0.535 505 I N -0.294 120.434 120.570 0.263 0.000 3.067 505 I HA 0.510 4.679 4.170 -0.001 0.000 0.312 505 I C -0.008 176.224 176.117 0.192 0.000 1.073 505 I CA -1.293 60.108 61.300 0.169 0.000 1.016 505 I CB 1.605 39.661 38.000 0.093 0.000 1.227 505 I HN 0.465 nan 8.210 nan 0.000 0.456 506 N N 1.666 120.441 118.700 0.125 0.000 2.714 506 N HA -0.156 4.584 4.740 -0.001 0.000 0.253 506 N C -0.771 174.816 175.510 0.128 0.000 1.024 506 N CA 0.679 53.789 53.050 0.101 0.000 0.726 506 N CB -1.166 37.373 38.487 0.085 0.000 0.908 506 N HN 0.553 nan 8.380 nan 0.000 0.542 507 I N 0.717 121.364 120.570 0.129 0.000 2.395 507 I HA 0.158 4.327 4.170 -0.001 0.000 0.289 507 I C 0.543 176.712 176.117 0.086 0.000 1.023 507 I CA 0.199 61.583 61.300 0.139 0.000 1.350 507 I CB 1.170 39.237 38.000 0.111 0.000 1.409 507 I HN 0.014 nan 8.210 nan 0.000 0.507 508 S N 4.627 120.381 115.700 0.090 0.000 2.546 508 S HA 0.554 5.024 4.470 -0.001 0.000 0.274 508 S C -0.713 173.921 174.600 0.056 0.000 1.121 508 S CA -0.791 57.438 58.200 0.050 0.000 0.887 508 S CB 2.306 65.515 63.200 0.015 0.000 1.094 508 S HN 0.458 nan 8.310 nan 0.000 0.474 509 V N -0.009 119.926 119.914 0.035 0.000 2.384 509 V HA 0.922 5.041 4.120 -0.001 0.000 0.287 509 V C -0.887 175.216 176.094 0.014 0.000 1.020 509 V CA -0.579 61.740 62.300 0.031 0.000 0.850 509 V CB 1.020 32.859 31.823 0.027 0.000 0.987 509 V HN 0.580 nan 8.190 nan 0.000 0.436 510 V N 5.641 125.561 119.914 0.010 0.000 2.525 510 V HA 0.867 4.987 4.120 -0.001 0.000 0.299 510 V C 1.112 177.205 176.094 -0.002 0.000 1.034 510 V CA 0.551 62.848 62.300 -0.005 0.000 0.863 510 V CB 0.632 32.440 31.823 -0.024 0.000 0.999 510 V HN 1.658 nan 8.190 nan 0.000 0.423 511 G N 7.305 116.103 108.800 -0.002 0.000 2.629 511 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.313 511 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.313 511 G C -1.365 173.540 174.900 0.009 0.000 1.217 511 G CA 0.580 45.680 45.100 0.000 0.000 0.994 511 G HN 0.645 nan 8.290 nan 0.000 0.549 512 P HA 0.503 nan 4.420 nan 0.000 0.262 512 P C 0.075 177.399 177.300 0.040 0.000 1.304 512 P CA 1.359 64.473 63.100 0.023 0.000 0.859 512 P CB 0.349 32.062 31.700 0.022 0.000 1.310 513 A N 0.422 123.267 122.820 0.042 0.000 2.342 513 A HA 0.637 4.957 4.320 -0.001 0.000 0.323 513 A C -1.073 176.563 177.584 0.088 0.000 1.125 513 A CA -0.743 51.338 52.037 0.073 0.000 0.785 513 A CB 0.776 19.806 19.000 0.051 0.000 1.221 513 A HN 0.140 nan 8.150 nan 0.000 0.463 514 L N 2.539 123.848 121.223 0.143 0.000 2.295 514 L HA 0.760 5.099 4.340 -0.001 0.000 0.285 514 L C 0.263 177.288 176.870 0.259 0.000 1.035 514 L CA 0.373 55.323 54.840 0.183 0.000 0.806 514 L CB 1.690 43.864 42.059 0.192 0.000 1.214 514 L HN 0.827 nan 8.230 nan 0.000 0.426 515 T N 1.761 116.449 114.554 0.223 0.000 2.908 515 T HA 0.872 5.221 4.350 -0.001 0.000 0.290 515 T C -0.622 174.246 174.700 0.279 0.000 1.034 515 T CA -0.577 61.616 62.100 0.154 0.000 1.010 515 T CB 1.522 70.385 68.868 -0.008 0.000 1.068 515 T HN 0.611 nan 8.240 nan 0.000 0.481 516 F N -1.581 118.468 119.950 0.165 0.000 2.770 516 F HA 0.815 5.342 4.527 -0.001 0.000 0.313 516 F C -1.240 174.692 175.800 0.220 0.000 1.154 516 F CA -1.469 56.622 58.000 0.152 0.000 0.923 516 F CB 1.102 40.160 39.000 0.096 0.000 1.301 516 F HN 0.562 nan 8.300 nan 0.000 0.449 517 R N 1.632 122.378 120.500 0.409 0.000 2.902 517 R HA 0.720 5.060 4.340 -0.001 0.000 0.258 517 R C -1.389 175.154 176.300 0.405 0.000 1.071 517 R CA -0.994 55.294 56.100 0.313 0.000 1.024 517 R CB 2.389 32.800 30.300 0.186 0.000 1.184 517 R HN 1.000 nan 8.270 nan 0.000 0.492 518 I N 0.405 121.126 120.570 0.251 0.000 2.608 518 I HA 0.403 4.572 4.170 -0.001 0.000 0.295 518 I C -0.242 175.885 176.117 0.017 0.000 1.049 518 I CA -1.191 60.178 61.300 0.114 0.000 1.063 518 I CB 2.226 40.255 38.000 0.049 0.000 1.248 518 I HN 0.426 nan 8.210 nan 0.000 0.424 519 R N 4.042 124.505 120.500 -0.061 0.000 2.594 519 R HA 0.172 4.511 4.340 -0.001 0.000 0.272 519 R C -0.526 175.731 176.300 -0.072 0.000 1.074 519 R CA -0.208 55.820 56.100 -0.120 0.000 1.105 519 R CB 0.442 30.654 30.300 -0.147 0.000 1.008 519 R HN 0.651 nan 8.270 nan 0.000 0.472 520 H N 1.433 120.497 119.070 -0.011 0.000 2.771 520 H HA 0.231 4.786 4.556 -0.001 0.000 0.364 520 H C -0.499 174.814 175.328 -0.024 0.000 1.133 520 H CA -0.663 55.377 56.048 -0.012 0.000 1.423 520 H CB 0.280 30.041 29.762 -0.002 0.000 1.425 520 H HN 0.684 nan 8.280 nan 0.000 0.606 521 N N 0.870 119.672 118.700 0.171 0.000 2.774 521 N HA 0.083 4.823 4.740 -0.001 0.000 0.264 521 N C 0.218 175.746 175.510 0.031 0.000 1.415 521 N CA -0.852 52.248 53.050 0.083 0.000 0.815 521 N CB 0.968 39.468 38.487 0.022 0.000 1.514 521 N HN 0.648 nan 8.380 nan 0.000 0.523 522 E N -0.114 120.097 120.200 0.019 0.000 2.204 522 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 522 E C 0.612 177.213 176.600 0.003 0.000 0.989 522 E CA 1.130 57.532 56.400 0.004 0.000 0.824 522 E CB 0.132 29.836 29.700 0.007 0.000 0.756 522 E HN 0.624 nan 8.360 nan 0.000 0.477 523 Q N 0.230 120.035 119.800 0.008 0.000 2.319 523 Q HA 0.007 4.347 4.340 -0.001 0.000 0.202 523 Q C -0.474 175.529 176.000 0.006 0.000 0.896 523 Q CA -0.178 55.630 55.803 0.009 0.000 0.942 523 Q CB 0.353 29.098 28.738 0.013 0.000 1.083 523 Q HN 0.140 nan 8.270 nan 0.000 0.510 524 N N 0.180 118.883 118.700 0.005 0.000 2.708 524 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 524 N C -0.950 174.567 175.510 0.012 0.000 1.097 524 N CA 0.805 53.859 53.050 0.007 0.000 0.710 524 N CB -1.582 36.906 38.487 0.002 0.000 1.032 524 N HN 0.347 nan 8.380 nan 0.000 0.551 525 L N 0.842 122.072 121.223 0.012 0.000 2.360 525 L HA 0.164 4.504 4.340 -0.001 0.000 0.276 525 L C 1.166 178.052 176.870 0.028 0.000 1.121 525 L CA 0.141 54.990 54.840 0.015 0.000 0.845 525 L CB 0.654 42.715 42.059 0.004 0.000 1.143 525 L HN 0.323 nan 8.230 nan 0.000 0.452 526 S N 3.220 118.943 115.700 0.038 0.000 2.747 526 S HA 0.432 4.901 4.470 -0.001 0.000 0.300 526 S C 0.971 175.621 174.600 0.083 0.000 1.121 526 S CA -0.943 57.287 58.200 0.049 0.000 0.995 526 S CB 1.595 64.814 63.200 0.031 0.000 1.113 526 S HN 0.545 nan 8.310 nan 0.000 0.547 527 L N 0.687 121.967 121.223 0.095 0.000 2.131 527 L HA -0.030 4.310 4.340 -0.001 0.000 0.210 527 L C 2.980 179.900 176.870 0.084 0.000 1.092 527 L CA 1.436 56.361 54.840 0.141 0.000 0.759 527 L CB -0.938 41.169 42.059 0.079 0.000 0.903 527 L HN 0.951 nan 8.230 nan 0.000 0.435 528 A N -0.072 122.766 122.820 0.029 0.000 1.940 528 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 528 A C 1.944 179.540 177.584 0.019 0.000 1.176 528 A CA 2.100 54.139 52.037 0.002 0.000 0.631 528 A CB -0.482 18.512 19.000 -0.009 0.000 0.814 528 A HN 0.384 nan 8.150 nan 0.000 0.446 529 D N -0.494 119.929 120.400 0.039 0.000 2.117 529 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 529 D C 2.185 178.520 176.300 0.058 0.000 0.982 529 D CA 1.679 55.700 54.000 0.036 0.000 0.828 529 D CB -0.590 40.229 40.800 0.032 0.000 0.967 529 D HN 0.400 nan 8.370 nan 0.000 0.464 530 V N 1.155 121.141 119.914 0.119 0.000 2.427 530 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 530 V C 2.407 178.562 176.094 0.101 0.000 1.051 530 V CA 2.773 65.170 62.300 0.162 0.000 1.048 530 V CB -0.936 31.099 31.823 0.353 0.000 0.666 530 V HN 0.264 nan 8.190 nan 0.000 0.456 531 T N -2.118 112.486 114.554 0.082 0.000 2.821 531 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 531 T C 1.890 176.575 174.700 -0.024 0.000 1.046 531 T CA 1.798 63.903 62.100 0.009 0.000 1.139 531 T CB -0.515 68.311 68.868 -0.071 0.000 0.871 531 T HN 0.523 nan 8.240 nan 0.000 0.454 532 Q N 0.710 120.499 119.800 -0.018 0.000 2.124 532 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 532 Q C 2.469 178.450 176.000 -0.032 0.000 0.977 532 Q CA 1.638 57.425 55.803 -0.026 0.000 0.850 532 Q CB -0.429 28.297 28.738 -0.019 0.000 0.901 532 Q HN 0.595 nan 8.270 nan 0.000 0.429 533 Q N 0.062 119.848 119.800 -0.023 0.000 2.061 533 Q HA -0.128 4.211 4.340 -0.001 0.000 0.204 533 Q C 1.834 177.782 176.000 -0.087 0.000 0.984 533 Q CA 1.920 57.693 55.803 -0.050 0.000 0.846 533 Q CB -0.548 28.178 28.738 -0.020 0.000 0.902 533 Q HN 0.385 nan 8.270 nan 0.000 0.421 534 A N -0.328 122.454 122.820 -0.062 0.000 1.972 534 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 534 A C 2.271 179.811 177.584 -0.074 0.000 1.169 534 A CA 1.621 53.612 52.037 -0.076 0.000 0.635 534 A CB -1.316 17.654 19.000 -0.050 0.000 0.810 534 A HN 0.561 nan 8.150 nan 0.000 0.446 535 G N -0.348 108.416 108.800 -0.060 0.000 2.408 535 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.217 535 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.217 535 G C 1.504 176.369 174.900 -0.059 0.000 1.150 535 G CA 0.962 46.031 45.100 -0.052 0.000 0.776 535 G HN 0.447 nan 8.290 nan 0.000 0.542 536 L N 0.533 121.712 121.223 -0.074 0.000 2.156 536 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 536 L C 2.162 178.969 176.870 -0.104 0.000 1.095 536 L CA 0.650 55.443 54.840 -0.078 0.000 0.770 536 L CB -0.037 41.973 42.059 -0.081 0.000 0.914 536 L HN 0.255 nan 8.230 nan 0.000 0.439 537 V N -3.216 116.605 119.914 -0.155 0.000 3.099 537 V HA 0.091 4.211 4.120 -0.001 0.000 0.356 537 V C 1.732 177.758 176.094 -0.113 0.000 1.364 537 V CA -0.272 61.917 62.300 -0.185 0.000 1.229 537 V CB -0.454 31.117 31.823 -0.420 0.000 1.227 537 V HN 0.405 nan 8.190 nan 0.000 0.493 538 K N 0.324 120.678 120.400 -0.076 0.000 2.057 538 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 538 K C 2.133 178.712 176.600 -0.035 0.000 1.049 538 K CA 1.842 58.099 56.287 -0.051 0.000 0.931 538 K CB -0.543 31.935 32.500 -0.038 0.000 0.714 538 K HN 0.401 nan 8.250 nan 0.000 0.440 539 S N 1.277 116.959 115.700 -0.029 0.000 2.353 539 S HA -0.252 4.218 4.470 -0.001 0.000 0.222 539 S C 2.105 176.698 174.600 -0.011 0.000 1.035 539 S CA 1.734 59.924 58.200 -0.016 0.000 1.025 539 S CB -0.347 62.846 63.200 -0.011 0.000 0.902 539 S HN 0.595 nan 8.310 nan 0.000 0.440 540 E N 0.219 120.412 120.200 -0.013 0.000 2.085 540 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 540 E C 2.132 178.734 176.600 0.003 0.000 0.994 540 E CA 1.398 57.801 56.400 0.005 0.000 0.801 540 E CB -0.265 29.449 29.700 0.023 0.000 0.743 540 E HN 0.575 nan 8.360 nan 0.000 0.453 541 L N 0.578 121.789 121.223 -0.019 0.000 2.017 541 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 541 L C 2.586 179.449 176.870 -0.012 0.000 1.073 541 L CA 1.549 56.378 54.840 -0.019 0.000 0.745 541 L CB -0.443 41.592 42.059 -0.040 0.000 0.894 541 L HN 0.175 nan 8.230 nan 0.000 0.432 542 E N 0.171 120.364 120.200 -0.012 0.000 2.077 542 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 542 E C 2.309 178.908 176.600 -0.002 0.000 0.989 542 E CA 1.152 57.548 56.400 -0.006 0.000 0.800 542 E CB -0.193 29.503 29.700 -0.006 0.000 0.746 542 E HN 0.500 nan 8.360 nan 0.000 0.452 543 A N 1.149 123.970 122.820 0.000 0.000 1.940 543 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 543 A C 1.981 179.568 177.584 0.005 0.000 1.176 543 A CA 1.435 53.475 52.037 0.004 0.000 0.631 543 A CB -0.310 18.695 19.000 0.007 0.000 0.814 543 A HN 0.197 nan 8.150 nan 0.000 0.446 544 Q N -1.334 118.469 119.800 0.006 0.000 2.398 544 Q HA -0.017 4.322 4.340 -0.001 0.000 0.204 544 Q C 1.305 177.306 176.000 0.002 0.000 0.932 544 Q CA 1.300 57.107 55.803 0.007 0.000 0.916 544 Q CB 0.204 28.949 28.738 0.012 0.000 1.024 544 Q HN 0.832 nan 8.270 nan 0.000 0.504 545 T N -4.712 109.841 114.554 -0.001 0.000 3.091 545 T HA 0.316 4.666 4.350 -0.001 0.000 0.277 545 T C 1.018 175.717 174.700 -0.001 0.000 0.996 545 T CA 0.196 62.294 62.100 -0.003 0.000 0.897 545 T CB 0.844 69.707 68.868 -0.009 0.000 1.109 545 T HN 0.250 nan 8.240 nan 0.000 0.534 546 G N 1.964 110.764 108.800 0.000 0.000 2.338 546 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.296 546 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.296 546 G C -0.269 174.632 174.900 0.002 0.000 1.040 546 G CA 0.593 45.694 45.100 0.002 0.000 1.004 546 G HN 1.200 nan 8.290 nan 0.000 0.509 547 L N -4.911 116.314 121.223 0.002 0.000 2.720 547 L HA 0.851 5.191 4.340 -0.001 0.000 0.261 547 L C -0.604 176.269 176.870 0.004 0.000 1.046 547 L CA -1.477 53.365 54.840 0.004 0.000 0.886 547 L CB 1.178 43.240 42.059 0.006 0.000 1.493 547 L HN 0.061 nan 8.230 nan 0.000 0.407 548 Q N 0.837 120.641 119.800 0.007 0.000 2.282 548 Q HA 0.655 4.994 4.340 -0.001 0.000 0.260 548 Q C -1.254 174.753 176.000 0.011 0.000 0.964 548 Q CA -0.630 55.177 55.803 0.007 0.000 0.880 548 Q CB 2.486 31.229 28.738 0.008 0.000 1.286 548 Q HN 0.642 nan 8.270 nan 0.000 0.445 549 I N 4.215 124.790 120.570 0.009 0.000 2.312 549 I HA 0.031 4.200 4.170 -0.001 0.000 0.291 549 I C 0.820 176.948 176.117 0.019 0.000 1.031 549 I CA 0.106 61.415 61.300 0.015 0.000 1.293 549 I CB 0.810 38.813 38.000 0.005 0.000 1.403 549 I HN 0.586 nan 8.210 nan 0.000 0.484 550 L N 5.378 126.621 121.223 0.032 0.000 2.316 550 L HA 0.231 4.571 4.340 -0.001 0.000 0.207 550 L C 0.427 177.323 176.870 0.043 0.000 1.070 550 L CA 0.486 55.346 54.840 0.034 0.000 0.820 550 L CB 0.018 42.099 42.059 0.037 0.000 0.992 550 L HN 0.613 nan 8.230 nan 0.000 0.466 551 Q N -1.462 118.377 119.800 0.065 0.000 2.482 551 Q HA 0.480 4.819 4.340 -0.001 0.000 0.286 551 Q C -1.271 174.767 176.000 0.064 0.000 1.007 551 Q CA -0.386 55.468 55.803 0.085 0.000 0.801 551 Q CB 2.966 31.801 28.738 0.162 0.000 1.455 551 Q HN -0.186 nan 8.270 nan 0.000 0.398 552 T N -0.229 114.299 114.554 -0.042 0.000 2.916 552 T HA 0.883 5.233 4.350 -0.001 0.000 0.305 552 T C -1.004 173.322 174.700 -0.623 0.000 1.119 552 T CA -0.147 61.799 62.100 -0.258 0.000 1.008 552 T CB 1.819 70.606 68.868 -0.135 0.000 1.129 552 T HN 0.826 nan 8.240 nan 0.000 0.480 553 G N 0.362 108.459 108.800 -1.173 0.000 2.342 553 G HA2 0.513 4.472 3.960 -0.001 0.000 0.297 553 G HA3 0.513 4.472 3.960 -0.001 0.000 0.297 553 G C -2.242 172.173 174.900 -0.809 0.000 1.313 553 G CA -0.459 44.029 45.100 -1.020 0.000 0.830 553 G HN 0.762 nan 8.290 nan 0.000 0.506 554 V N 0.233 119.931 119.914 -0.360 0.000 2.569 554 V HA 0.828 4.947 4.120 -0.001 0.000 0.301 554 V C 0.536 176.492 176.094 -0.229 0.000 1.044 554 V CA 0.189 62.320 62.300 -0.280 0.000 0.874 554 V CB 1.331 33.043 31.823 -0.186 0.000 1.002 554 V HN 1.476 nan 8.190 nan 0.000 0.424 555 G N 2.582 111.105 108.800 -0.462 0.000 2.533 555 G HA2 0.661 4.621 3.960 -0.001 0.000 0.304 555 G HA3 0.661 4.621 3.960 -0.001 0.000 0.304 555 G C -1.578 173.107 174.900 -0.359 0.000 1.263 555 G CA -0.449 44.393 45.100 -0.430 0.000 0.964 555 G HN 0.391 nan 8.290 nan 0.000 0.479 556 Q N 0.551 120.287 119.800 -0.108 0.000 2.325 556 Q HA 0.302 4.641 4.340 -0.001 0.000 0.270 556 Q C -0.437 175.610 176.000 0.079 0.000 1.020 556 Q CA -0.662 55.146 55.803 0.008 0.000 0.785 556 Q CB 1.787 30.524 28.738 -0.001 0.000 1.259 556 Q HN 0.661 nan 8.270 nan 0.000 0.452 557 R N 2.445 123.030 120.500 0.143 0.000 2.347 557 R HA 0.193 4.533 4.340 -0.001 0.000 0.304 557 R C -0.459 175.877 176.300 0.059 0.000 1.072 557 R CA 0.300 56.465 56.100 0.108 0.000 0.980 557 R CB 0.675 31.034 30.300 0.099 0.000 0.986 557 R HN 0.608 nan 8.270 nan 0.000 0.448 558 E N 0.000 120.225 120.200 0.041 0.000 2.725 558 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 558 E CA 0.000 56.416 56.400 0.027 0.000 0.976 558 E CB 0.000 29.713 29.700 0.021 0.000 0.812 558 E HN 0.000 nan 8.360 nan 0.000 0.440