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 2i0i_1_B DATA FIRST_RESID 462 DATA SEQUENCE EPRKVVLHRG STGLGFNIVG GEDGEGIFIS FILAGGPADL SGELRKGDRI DATA SEQUENCE ISVNSVDLRA ASHEQAAAAL KNAGQAVTIV A 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 462 E HA 0.000 nan 4.350 nan 0.000 0.291 462 E C 0.000 176.593 176.600 -0.011 0.000 1.382 462 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 462 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 463 P HA 0.275 nan 4.420 nan 0.000 0.268 463 P C -0.745 176.542 177.300 -0.022 0.000 1.204 463 P CA -0.486 62.603 63.100 -0.019 0.000 0.768 463 P CB 0.517 32.206 31.700 -0.018 0.000 0.842 464 R N 2.368 122.850 120.500 -0.029 0.000 2.540 464 R HA 0.370 4.707 4.340 -0.005 0.000 0.287 464 R C -0.234 176.046 176.300 -0.032 0.000 0.980 464 R CA -0.636 55.445 56.100 -0.031 0.000 0.966 464 R CB 1.183 31.460 30.300 -0.039 0.000 1.106 464 R HN 0.434 nan 8.270 nan 0.000 0.480 465 K N 2.074 122.457 120.400 -0.027 0.000 2.473 465 K HA 0.345 4.662 4.320 -0.005 0.000 0.246 465 K C -0.712 175.872 176.600 -0.025 0.000 1.011 465 K CA -0.466 55.808 56.287 -0.023 0.000 0.984 465 K CB 1.645 34.136 32.500 -0.015 0.000 1.250 465 K HN 0.172 nan 8.250 nan 0.000 0.454 466 V N 2.612 122.508 119.914 -0.031 0.000 2.532 466 V HA 0.372 4.489 4.120 -0.005 0.000 0.295 466 V C -0.115 175.964 176.094 -0.024 0.000 1.041 466 V CA -0.957 61.322 62.300 -0.036 0.000 0.926 466 V CB 1.931 33.724 31.823 -0.050 0.000 0.992 466 V HN 0.333 nan 8.190 nan 0.000 0.457 467 V N 5.896 125.785 119.914 -0.041 0.000 2.407 467 V HA 0.494 4.611 4.120 -0.005 0.000 0.291 467 V C -0.334 175.683 176.094 -0.128 0.000 1.018 467 V CA -0.298 61.975 62.300 -0.044 0.000 0.842 467 V CB 1.413 33.221 31.823 -0.026 0.000 0.996 467 V HN 0.630 nan 8.190 nan 0.000 0.426 468 L N 4.633 125.815 121.223 -0.067 0.000 2.330 468 L HA 0.649 4.985 4.340 -0.005 0.000 0.271 468 L C -0.539 176.328 176.870 -0.005 0.000 1.013 468 L CA -0.739 54.044 54.840 -0.095 0.000 0.816 468 L CB 1.906 43.988 42.059 0.038 0.000 1.287 468 L HN 0.615 nan 8.230 nan 0.000 0.435 469 H N 0.835 119.922 119.070 0.028 0.000 2.587 469 H HA 0.351 4.904 4.556 -0.005 0.000 0.325 469 H C -0.381 174.956 175.328 0.014 0.000 1.012 469 H CA -1.068 54.990 56.048 0.017 0.000 1.213 469 H CB 1.760 31.529 29.762 0.013 0.000 1.431 469 H HN 0.411 nan 8.280 nan 0.000 0.492 470 R N 1.910 122.486 120.500 0.127 0.000 2.715 470 R HA 0.062 4.399 4.340 -0.005 0.000 0.266 470 R C 0.070 176.402 176.300 0.052 0.000 0.981 470 R CA 1.026 57.161 56.100 0.058 0.000 1.105 470 R CB 0.124 30.442 30.300 0.030 0.000 0.953 470 R HN 0.855 nan 8.270 nan 0.000 0.432 471 G N -0.767 108.049 108.800 0.027 0.000 2.708 471 G HA2 0.246 4.203 3.960 -0.005 0.000 0.289 471 G HA3 0.246 4.203 3.960 -0.005 0.000 0.289 471 G C -0.163 174.744 174.900 0.011 0.000 1.416 471 G CA -0.107 45.008 45.100 0.025 0.000 0.829 471 G HN 0.559 nan 8.290 nan 0.000 0.480 472 S N -1.192 114.515 115.700 0.012 0.000 2.420 472 S HA -0.171 4.296 4.470 -0.005 0.000 0.237 472 S C 2.204 176.807 174.600 0.005 0.000 1.023 472 S CA 2.679 60.883 58.200 0.007 0.000 0.991 472 S CB -0.380 62.825 63.200 0.010 0.000 0.792 472 S HN 1.096 nan 8.310 nan 0.000 0.488 473 T N -2.005 112.554 114.554 0.008 0.000 3.107 473 T HA 0.537 4.884 4.350 -0.005 0.000 0.249 473 T C 1.274 175.967 174.700 -0.012 0.000 1.096 473 T CA 0.692 62.797 62.100 0.008 0.000 1.012 473 T CB -0.234 68.649 68.868 0.025 0.000 0.977 473 T HN 0.829 nan 8.240 nan 0.000 0.527 474 G N 1.805 110.593 108.800 -0.020 0.000 2.496 474 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.243 474 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.243 474 G C 0.389 175.256 174.900 -0.055 0.000 1.176 474 G CA -0.078 44.992 45.100 -0.050 0.000 0.940 474 G HN 0.408 nan 8.290 nan 0.000 0.573 475 L N 1.698 122.842 121.223 -0.132 0.000 2.307 475 L HA 0.407 4.744 4.340 -0.005 0.000 0.211 475 L C 2.220 179.060 176.870 -0.048 0.000 1.099 475 L CA 1.240 56.006 54.840 -0.123 0.000 0.816 475 L CB -0.249 41.628 42.059 -0.304 0.000 0.952 475 L HN 2.186 nan 8.230 nan 0.000 0.455 476 G N 0.679 109.424 108.800 -0.091 0.000 2.167 476 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.194 476 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.194 476 G C -0.175 174.834 174.900 0.182 0.000 1.027 476 G CA -0.014 45.118 45.100 0.053 0.000 0.717 476 G HN 0.305 nan 8.290 nan 0.000 0.501 477 F N -1.594 118.398 119.950 0.069 0.000 2.708 477 F HA 0.630 5.154 4.527 -0.006 0.000 0.309 477 F C -0.862 175.022 175.800 0.141 0.000 1.120 477 F CA -1.892 56.158 58.000 0.084 0.000 0.978 477 F CB 0.348 39.358 39.000 0.017 0.000 1.283 477 F HN 0.024 nan 8.300 nan 0.000 0.439 478 N N 2.203 121.186 118.700 0.471 0.000 2.489 478 N HA 0.804 5.541 4.740 -0.005 0.000 0.284 478 N C -1.069 174.692 175.510 0.417 0.000 1.158 478 N CA -0.899 52.360 53.050 0.348 0.000 0.965 478 N CB 2.574 41.261 38.487 0.334 0.000 1.195 478 N HN 0.761 nan 8.380 nan 0.000 0.506 479 I N -2.233 118.528 120.570 0.320 0.000 3.002 479 I HA 0.764 4.931 4.170 -0.005 0.000 0.310 479 I C -0.872 175.469 176.117 0.374 0.000 1.087 479 I CA -1.027 60.471 61.300 0.330 0.000 1.017 479 I CB 1.978 40.138 38.000 0.266 0.000 1.226 479 I HN 0.236 nan 8.210 nan 0.000 0.443 480 V N 0.522 120.650 119.914 0.357 0.000 3.087 480 V HA 1.066 5.183 4.120 -0.005 0.000 0.306 480 V C 0.042 176.346 176.094 0.350 0.000 1.187 480 V CA 0.076 62.558 62.300 0.303 0.000 0.999 480 V CB 0.529 32.472 31.823 0.200 0.000 1.049 480 V HN 1.751 nan 8.190 nan 0.000 0.431 481 G N 0.490 109.440 108.800 0.250 0.000 2.362 481 G HA2 0.516 4.473 3.960 -0.005 0.000 0.517 481 G HA3 0.516 4.473 3.960 -0.005 0.000 0.517 481 G C 0.465 175.514 174.900 0.248 0.000 1.256 481 G CA 0.108 45.370 45.100 0.270 0.000 1.027 481 G HN 2.767 nan 8.290 nan 0.000 0.491 482 G N -1.073 107.839 108.800 0.187 0.000 2.341 482 G HA2 0.026 3.983 3.960 -0.005 0.000 0.278 482 G HA3 0.026 3.983 3.960 -0.005 0.000 0.278 482 G C 0.381 175.355 174.900 0.124 0.000 1.111 482 G CA 1.260 46.454 45.100 0.157 0.000 0.982 482 G HN 1.129 nan 8.290 nan 0.000 0.502 483 E N -1.075 119.177 120.200 0.086 0.000 2.641 483 E HA 0.361 4.708 4.350 -0.005 0.000 0.224 483 E C 1.212 177.840 176.600 0.047 0.000 0.951 483 E CA 0.796 57.229 56.400 0.055 0.000 1.102 483 E CB 0.966 30.685 29.700 0.031 0.000 1.091 483 E HN 0.990 nan 8.360 nan 0.000 0.507 484 D N -0.627 119.805 120.400 0.054 0.000 3.333 484 D HA 0.211 4.848 4.640 -0.005 0.000 0.281 484 D C 0.766 177.095 176.300 0.048 0.000 1.578 484 D CA 0.192 54.218 54.000 0.044 0.000 0.857 484 D CB -0.657 40.165 40.800 0.037 0.000 1.603 484 D HN 0.140 nan 8.370 nan 0.000 0.508 485 G N 1.179 110.013 108.800 0.055 0.000 2.176 485 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.252 485 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.252 485 G C 1.092 176.036 174.900 0.073 0.000 1.024 485 G CA 1.052 46.183 45.100 0.051 0.000 0.755 485 G HN 1.026 nan 8.290 nan 0.000 0.507 486 E N 0.315 120.579 120.200 0.106 0.000 2.208 486 E HA 0.313 4.660 4.350 -0.005 0.000 0.193 486 E C 1.323 178.073 176.600 0.249 0.000 0.988 486 E CA 1.382 57.879 56.400 0.162 0.000 0.828 486 E CB -0.127 29.674 29.700 0.168 0.000 0.763 486 E HN 2.053 nan 8.360 nan 0.000 0.478 487 G N 0.730 109.622 108.800 0.152 0.000 2.423 487 G HA2 0.045 4.002 3.960 -0.005 0.000 0.684 487 G HA3 0.045 4.002 3.960 -0.005 0.000 0.684 487 G C -1.224 173.563 174.900 -0.189 0.000 1.309 487 G CA -0.371 44.692 45.100 -0.061 0.000 0.950 487 G HN 0.081 nan 8.290 nan 0.000 0.587 488 I N 0.466 120.692 120.570 -0.575 0.000 2.404 488 I HA 0.704 4.871 4.170 -0.005 0.000 0.293 488 I C -0.590 175.056 176.117 -0.784 0.000 0.992 488 I CA -0.637 60.429 61.300 -0.389 0.000 1.149 488 I CB 1.121 39.023 38.000 -0.164 0.000 1.315 488 I HN 0.408 nan 8.210 nan 0.000 0.446 489 F N 5.383 125.378 119.950 0.075 0.000 2.565 489 F HA 0.482 5.006 4.527 -0.006 0.000 0.313 489 F C 0.431 176.269 175.800 0.063 0.000 1.091 489 F CA -0.845 57.181 58.000 0.045 0.000 0.915 489 F CB 1.468 40.489 39.000 0.035 0.000 1.208 489 F HN 0.123 nan 8.300 nan 0.000 0.453 490 I N 2.528 123.189 120.570 0.153 0.000 2.578 490 I HA 0.004 4.171 4.170 -0.005 0.000 0.286 490 I C 1.050 177.262 176.117 0.159 0.000 1.126 490 I CA 0.383 61.737 61.300 0.090 0.000 1.380 490 I CB 0.684 38.618 38.000 -0.110 0.000 1.408 490 I HN 0.839 nan 8.210 nan 0.000 0.532 491 S N 6.682 122.517 115.700 0.226 0.000 2.468 491 S HA 0.098 4.565 4.470 -0.005 0.000 0.226 491 S C 0.157 174.918 174.600 0.269 0.000 1.051 491 S CA -0.018 58.313 58.200 0.219 0.000 0.943 491 S CB 0.257 63.592 63.200 0.225 0.000 0.810 491 S HN 0.498 nan 8.310 nan 0.000 0.509 492 F N 0.893 120.924 119.950 0.135 0.000 2.599 492 F HA 0.697 5.225 4.527 0.001 0.000 0.311 492 F C -1.833 174.057 175.800 0.151 0.000 1.076 492 F CA -1.631 56.438 58.000 0.115 0.000 0.937 492 F CB 1.763 40.822 39.000 0.099 0.000 1.282 492 F HN -0.056 nan 8.300 nan 0.000 0.460 493 I N 6.344 126.319 120.570 -0.990 0.000 2.476 493 I HA 0.237 4.404 4.170 -0.005 0.000 0.281 493 I C -0.883 174.764 176.117 -0.784 0.000 1.040 493 I CA -0.627 60.334 61.300 -0.564 0.000 1.094 493 I CB 1.194 39.005 38.000 -0.315 0.000 1.219 493 I HN 0.451 nan 8.210 nan 0.000 0.450 494 L N 5.053 126.107 121.223 -0.282 0.000 2.584 494 L HA 0.104 4.441 4.340 -0.005 0.000 0.272 494 L C 1.145 178.000 176.870 -0.026 0.000 1.195 494 L CA 0.450 55.304 54.840 0.024 0.000 0.920 494 L CB 0.336 42.501 42.059 0.176 0.000 1.173 494 L HN 0.706 nan 8.230 nan 0.000 0.489 495 A N 3.471 126.292 122.820 0.003 0.000 2.522 495 A HA 0.447 4.764 4.320 -0.005 0.000 0.256 495 A C 1.362 178.960 177.584 0.024 0.000 1.086 495 A CA 0.464 52.501 52.037 0.001 0.000 0.763 495 A CB -0.418 18.596 19.000 0.023 0.000 1.024 495 A HN 1.183 nan 8.150 nan 0.000 0.502 496 G N 1.926 110.733 108.800 0.012 0.000 2.241 496 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.244 496 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.244 496 G C 1.039 175.954 174.900 0.025 0.000 0.998 496 G CA 0.426 45.538 45.100 0.019 0.000 0.621 496 G HN 1.933 nan 8.290 nan 0.000 0.519 497 G N 0.716 109.536 108.800 0.033 0.000 2.716 497 G HA2 0.455 4.412 3.960 -0.005 0.000 0.251 497 G HA3 0.455 4.412 3.960 -0.005 0.000 0.251 497 G C -0.425 174.500 174.900 0.042 0.000 1.224 497 G CA 0.165 45.291 45.100 0.043 0.000 0.891 497 G HN 0.204 nan 8.290 nan 0.000 0.561 498 P HA -0.132 nan 4.420 nan 0.000 0.213 498 P C 2.291 179.621 177.300 0.050 0.000 1.170 498 P CA 2.386 65.512 63.100 0.044 0.000 0.898 498 P CB 0.008 31.740 31.700 0.054 0.000 0.787 499 A N -0.066 122.824 122.820 0.116 0.000 1.884 499 A HA -0.330 3.987 4.320 -0.005 0.000 0.219 499 A C 2.234 179.833 177.584 0.024 0.000 1.197 499 A CA 2.656 54.761 52.037 0.114 0.000 0.637 499 A CB -1.880 17.300 19.000 0.301 0.000 0.827 499 A HN 0.236 nan 8.150 nan 0.000 0.450 500 D N -0.273 120.139 120.400 0.020 0.000 2.106 500 D HA -0.160 4.477 4.640 -0.005 0.000 0.191 500 D C 1.780 178.068 176.300 -0.020 0.000 0.997 500 D CA 1.739 55.727 54.000 -0.021 0.000 0.834 500 D CB -0.289 40.495 40.800 -0.026 0.000 0.956 500 D HN 0.437 nan 8.370 nan 0.000 0.448 501 L N 0.346 121.565 121.223 -0.008 0.000 2.191 501 L HA -0.125 4.212 4.340 -0.005 0.000 0.212 501 L C 2.683 179.540 176.870 -0.021 0.000 1.103 501 L CA 1.065 55.898 54.840 -0.012 0.000 0.769 501 L CB -0.760 41.296 42.059 -0.004 0.000 0.908 501 L HN 0.180 nan 8.230 nan 0.000 0.438 502 S N 0.101 115.785 115.700 -0.026 0.000 2.354 502 S HA -0.127 4.340 4.470 -0.005 0.000 0.219 502 S C 1.778 176.355 174.600 -0.037 0.000 1.035 502 S CA 1.236 59.413 58.200 -0.039 0.000 1.037 502 S CB -0.736 62.437 63.200 -0.045 0.000 0.956 502 S HN 0.529 nan 8.310 nan 0.000 0.428 503 G N 0.257 109.033 108.800 -0.041 0.000 2.179 503 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.220 503 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.220 503 G C 0.320 175.192 174.900 -0.047 0.000 0.990 503 G CA 0.361 45.436 45.100 -0.041 0.000 0.646 503 G HN 0.584 nan 8.290 nan 0.000 0.517 504 E N -0.192 119.975 120.200 -0.055 0.000 2.498 504 E HA 0.471 4.817 4.350 -0.005 0.000 0.203 504 E C 0.683 177.236 176.600 -0.078 0.000 1.013 504 E CA 0.057 56.422 56.400 -0.058 0.000 0.927 504 E CB 0.613 30.282 29.700 -0.052 0.000 1.012 504 E HN 0.543 nan 8.360 nan 0.000 0.482 505 L N 1.874 123.039 121.223 -0.097 0.000 2.341 505 L HA 0.607 4.944 4.340 -0.005 0.000 0.278 505 L C -0.208 176.587 176.870 -0.126 0.000 1.005 505 L CA -0.885 53.867 54.840 -0.145 0.000 0.818 505 L CB 1.483 43.413 42.059 -0.216 0.000 1.259 505 L HN -0.017 nan 8.230 nan 0.000 0.418 506 R N 1.458 121.886 120.500 -0.119 0.000 2.836 506 R HA 0.461 4.797 4.340 -0.005 0.000 0.269 506 R C -1.021 175.231 176.300 -0.081 0.000 1.010 506 R CA -1.158 54.889 56.100 -0.090 0.000 0.930 506 R CB 1.720 31.985 30.300 -0.060 0.000 1.218 506 R HN 0.305 nan 8.270 nan 0.000 0.473 507 K N 0.729 121.092 120.400 -0.061 0.000 2.436 507 K HA 0.109 4.426 4.320 -0.005 0.000 0.282 507 K C 0.326 176.929 176.600 0.005 0.000 1.044 507 K CA 1.472 57.745 56.287 -0.024 0.000 1.028 507 K CB 0.022 32.510 32.500 -0.019 0.000 0.919 507 K HN 0.864 nan 8.250 nan 0.000 0.474 508 G N 3.613 112.438 108.800 0.043 0.000 2.339 508 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.209 508 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.209 508 G C -0.300 174.678 174.900 0.130 0.000 1.015 508 G CA -0.155 44.989 45.100 0.074 0.000 0.635 508 G HN 0.706 nan 8.290 nan 0.000 0.499 509 D N 1.471 121.900 120.400 0.048 0.000 2.583 509 D HA 0.236 4.873 4.640 -0.005 0.000 0.232 509 D C 0.931 177.260 176.300 0.047 0.000 1.128 509 D CA 0.376 54.390 54.000 0.023 0.000 0.859 509 D CB 0.632 41.390 40.800 -0.070 0.000 1.169 509 D HN 0.565 nan 8.370 nan 0.000 0.481 510 R N 2.906 123.430 120.500 0.041 0.000 2.357 510 R HA 0.357 4.694 4.340 -0.005 0.000 0.296 510 R C -0.269 175.918 176.300 -0.189 0.000 1.052 510 R CA -0.579 55.431 56.100 -0.151 0.000 0.988 510 R CB 0.520 30.702 30.300 -0.196 0.000 1.025 510 R HN 0.377 nan 8.270 nan 0.000 0.469 511 I N 6.104 126.526 120.570 -0.247 0.000 2.325 511 I HA 0.104 4.271 4.170 -0.005 0.000 0.291 511 I C 0.944 176.966 176.117 -0.157 0.000 1.019 511 I CA -0.191 61.014 61.300 -0.160 0.000 1.302 511 I CB 1.462 39.404 38.000 -0.097 0.000 1.401 511 I HN 0.734 nan 8.210 nan 0.000 0.485 512 I N 3.619 124.126 120.570 -0.105 0.000 2.729 512 I HA 0.013 4.180 4.170 -0.005 0.000 0.256 512 I C 0.634 176.718 176.117 -0.055 0.000 1.115 512 I CA 0.644 61.895 61.300 -0.082 0.000 1.446 512 I CB 0.321 38.285 38.000 -0.060 0.000 1.176 512 I HN 0.716 nan 8.210 nan 0.000 0.446 513 S N -0.587 115.090 115.700 -0.039 0.000 2.565 513 S HA 0.626 5.093 4.470 -0.005 0.000 0.269 513 S C -0.963 173.634 174.600 -0.006 0.000 1.153 513 S CA -0.812 57.375 58.200 -0.022 0.000 0.835 513 S CB 2.284 65.474 63.200 -0.018 0.000 1.122 513 S HN -0.167 nan 8.310 nan 0.000 0.462 514 V N 2.391 122.306 119.914 0.002 0.000 2.444 514 V HA 0.511 4.628 4.120 -0.005 0.000 0.294 514 V C -0.383 175.717 176.094 0.011 0.000 1.022 514 V CA -0.937 61.372 62.300 0.016 0.000 0.850 514 V CB 0.893 32.729 31.823 0.022 0.000 0.992 514 V HN 1.033 nan 8.190 nan 0.000 0.426 515 N N 3.301 122.010 118.700 0.015 0.000 2.699 515 N HA -0.217 4.520 4.740 -0.005 0.000 0.256 515 N C 0.841 176.355 175.510 0.006 0.000 0.993 515 N CA 1.130 54.188 53.050 0.012 0.000 0.759 515 N CB -0.922 37.573 38.487 0.013 0.000 0.906 515 N HN 0.980 nan 8.380 nan 0.000 0.541 516 S N -3.491 112.211 115.700 0.002 0.000 3.146 516 S HA -0.205 4.262 4.470 -0.005 0.000 0.285 516 S C 0.311 174.909 174.600 -0.003 0.000 1.293 516 S CA 1.111 59.310 58.200 -0.001 0.000 1.137 516 S CB -0.854 62.346 63.200 0.000 0.000 1.357 516 S HN 0.389 nan 8.310 nan 0.000 0.678 517 V N 2.177 122.089 119.914 -0.003 0.000 2.406 517 V HA 0.321 4.438 4.120 -0.005 0.000 0.272 517 V C 0.385 176.473 176.094 -0.010 0.000 1.043 517 V CA -0.604 61.693 62.300 -0.006 0.000 0.915 517 V CB 1.511 33.331 31.823 -0.005 0.000 0.988 517 V HN 0.303 nan 8.190 nan 0.000 0.466 518 D N 3.594 123.987 120.400 -0.012 0.000 2.383 518 D HA 0.248 4.885 4.640 -0.005 0.000 0.252 518 D C 0.640 176.927 176.300 -0.021 0.000 1.166 518 D CA 0.285 54.275 54.000 -0.017 0.000 0.879 518 D CB 1.010 41.802 40.800 -0.014 0.000 1.164 518 D HN 0.438 nan 8.370 nan 0.000 0.462 519 L N 3.055 124.259 121.223 -0.032 0.000 2.701 519 L HA 0.245 4.582 4.340 -0.005 0.000 0.238 519 L C 2.020 178.860 176.870 -0.051 0.000 1.106 519 L CA -0.305 54.512 54.840 -0.039 0.000 0.898 519 L CB 0.032 42.062 42.059 -0.048 0.000 1.188 519 L HN 0.294 nan 8.230 nan 0.000 0.508 520 R N 1.126 121.593 120.500 -0.054 0.000 2.372 520 R HA -0.198 4.139 4.340 -0.005 0.000 0.254 520 R C 1.393 177.674 176.300 -0.032 0.000 1.202 520 R CA 1.530 57.597 56.100 -0.056 0.000 1.042 520 R CB -0.163 30.115 30.300 -0.037 0.000 0.863 520 R HN 0.432 nan 8.270 nan 0.000 0.488 521 A N -1.726 121.083 122.820 -0.018 0.000 2.733 521 A HA 0.493 4.810 4.320 -0.005 0.000 0.232 521 A C 0.289 177.877 177.584 0.007 0.000 1.251 521 A CA 0.036 52.074 52.037 0.002 0.000 1.015 521 A CB 0.389 19.393 19.000 0.006 0.000 1.291 521 A HN 0.221 nan 8.150 nan 0.000 0.595 522 A N 0.981 123.801 122.820 -0.001 0.000 2.429 522 A HA 0.539 4.856 4.320 -0.005 0.000 0.242 522 A C 1.013 178.611 177.584 0.023 0.000 1.088 522 A CA 0.577 52.616 52.037 0.005 0.000 0.784 522 A CB -0.094 18.901 19.000 -0.008 0.000 1.038 522 A HN 1.444 nan 8.150 nan 0.000 0.501 523 S N -0.864 114.854 115.700 0.030 0.000 2.632 523 S HA 0.225 4.692 4.470 -0.005 0.000 0.267 523 S C 0.943 175.591 174.600 0.079 0.000 1.276 523 S CA 0.520 58.757 58.200 0.061 0.000 0.998 523 S CB 0.392 63.624 63.200 0.055 0.000 0.953 523 S HN 0.855 nan 8.310 nan 0.000 0.547 524 H N 0.578 119.662 119.070 0.025 0.000 2.319 524 H HA -0.131 4.422 4.556 -0.005 0.000 0.297 524 H C 2.028 177.369 175.328 0.022 0.000 1.097 524 H CA 2.601 58.667 56.048 0.030 0.000 1.285 524 H CB -0.305 29.479 29.762 0.037 0.000 1.368 524 H HN 0.909 nan 8.280 nan 0.000 0.495 525 E N -0.179 120.045 120.200 0.039 0.000 2.085 525 E HA -0.258 4.089 4.350 -0.005 0.000 0.194 525 E C 2.163 178.730 176.600 -0.055 0.000 0.994 525 E CA 1.570 57.957 56.400 -0.020 0.000 0.801 525 E CB 0.026 29.742 29.700 0.026 0.000 0.743 525 E HN 0.704 nan 8.360 nan 0.000 0.453 526 Q N -0.350 119.432 119.800 -0.031 0.000 2.170 526 Q HA -0.120 4.217 4.340 -0.005 0.000 0.203 526 Q C 2.148 178.118 176.000 -0.051 0.000 0.976 526 Q CA 1.155 56.940 55.803 -0.030 0.000 0.858 526 Q CB -0.083 28.648 28.738 -0.012 0.000 0.907 526 Q HN 0.294 nan 8.270 nan 0.000 0.433 527 A N 1.221 123.993 122.820 -0.079 0.000 1.929 527 A HA 0.002 4.319 4.320 -0.005 0.000 0.216 527 A C 2.270 179.787 177.584 -0.111 0.000 1.176 527 A CA 1.321 53.306 52.037 -0.087 0.000 0.628 527 A CB -0.569 18.371 19.000 -0.100 0.000 0.816 527 A HN 0.370 nan 8.150 nan 0.000 0.444 528 A N 0.127 122.843 122.820 -0.174 0.000 1.832 528 A HA 0.221 4.538 4.320 -0.005 0.000 0.214 528 A C 2.557 180.086 177.584 -0.092 0.000 1.200 528 A CA 2.094 54.037 52.037 -0.157 0.000 0.610 528 A CB -1.344 17.544 19.000 -0.187 0.000 0.842 528 A HN 1.066 nan 8.150 nan 0.000 0.444 529 A N 0.021 122.798 122.820 -0.071 0.000 1.869 529 A HA -0.020 4.297 4.320 -0.005 0.000 0.218 529 A C 2.581 180.141 177.584 -0.039 0.000 1.203 529 A CA 3.113 55.123 52.037 -0.045 0.000 0.638 529 A CB -1.420 17.561 19.000 -0.033 0.000 0.831 529 A HN 1.321 nan 8.150 nan 0.000 0.450 530 A N -0.575 122.224 122.820 -0.035 0.000 1.903 530 A HA -0.179 4.138 4.320 -0.005 0.000 0.219 530 A C 2.207 179.778 177.584 -0.022 0.000 1.191 530 A CA 1.881 53.904 52.037 -0.024 0.000 0.638 530 A CB -0.784 18.204 19.000 -0.020 0.000 0.823 530 A HN 0.533 nan 8.150 nan 0.000 0.451 531 L N -0.268 120.936 121.223 -0.032 0.000 2.191 531 L HA -0.219 4.118 4.340 -0.005 0.000 0.212 531 L C 2.655 179.496 176.870 -0.048 0.000 1.103 531 L CA 1.843 56.663 54.840 -0.032 0.000 0.769 531 L CB -0.382 41.647 42.059 -0.049 0.000 0.908 531 L HN 0.665 nan 8.230 nan 0.000 0.438 532 K N -0.749 119.619 120.400 -0.053 0.000 2.076 532 K HA -0.063 4.254 4.320 -0.005 0.000 0.204 532 K C 1.205 177.787 176.600 -0.029 0.000 1.051 532 K CA 1.162 57.420 56.287 -0.048 0.000 0.949 532 K CB -0.235 32.237 32.500 -0.047 0.000 0.726 532 K HN 0.186 nan 8.250 nan 0.000 0.443 533 N N 1.138 119.824 118.700 -0.024 0.000 2.421 533 N HA 0.061 4.798 4.740 -0.005 0.000 0.201 533 N C 0.585 176.091 175.510 -0.008 0.000 1.198 533 N CA 0.522 53.563 53.050 -0.015 0.000 0.838 533 N CB 0.814 39.292 38.487 -0.014 0.000 1.011 533 N HN 0.376 nan 8.380 nan 0.000 0.463 534 A N 0.266 123.083 122.820 -0.005 0.000 2.259 534 A HA 0.449 4.766 4.320 -0.005 0.000 0.208 534 A C 1.381 178.972 177.584 0.011 0.000 1.201 534 A CA 0.542 52.582 52.037 0.005 0.000 0.824 534 A CB -0.264 18.744 19.000 0.013 0.000 0.838 534 A HN 0.368 nan 8.150 nan 0.000 0.485 535 G N -0.904 107.898 108.800 0.004 0.000 2.475 535 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.223 535 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.223 535 G C 0.387 175.292 174.900 0.009 0.000 1.201 535 G CA 0.475 45.577 45.100 0.005 0.000 0.962 535 G HN 0.587 nan 8.290 nan 0.000 0.586 536 Q N -0.304 119.501 119.800 0.009 0.000 2.369 536 Q HA 0.657 4.994 4.340 -0.005 0.000 0.254 536 Q C 1.048 177.077 176.000 0.049 0.000 0.858 536 Q CA 1.803 57.611 55.803 0.008 0.000 0.961 536 Q CB 0.546 29.266 28.738 -0.030 0.000 1.119 536 Q HN 1.735 nan 8.270 nan 0.000 0.538 537 A N 0.696 123.551 122.820 0.058 0.000 2.287 537 A HA 0.706 5.023 4.320 -0.005 0.000 0.317 537 A C -1.105 176.556 177.584 0.129 0.000 1.220 537 A CA -0.563 51.581 52.037 0.178 0.000 0.835 537 A CB 1.175 20.231 19.000 0.093 0.000 1.180 537 A HN 0.051 nan 8.150 nan 0.000 0.500 538 V N 1.684 121.682 119.914 0.140 0.000 2.628 538 V HA 0.587 4.704 4.120 -0.005 0.000 0.306 538 V C 0.136 176.270 176.094 0.067 0.000 1.045 538 V CA -0.457 61.893 62.300 0.084 0.000 0.905 538 V CB 2.084 33.954 31.823 0.078 0.000 0.997 538 V HN 0.827 nan 8.190 nan 0.000 0.436 539 T N 6.461 121.045 114.554 0.049 0.000 2.874 539 T HA 0.525 4.872 4.350 -0.005 0.000 0.321 539 T C -0.280 174.436 174.700 0.027 0.000 1.075 539 T CA -0.206 61.913 62.100 0.032 0.000 0.966 539 T CB 0.067 68.950 68.868 0.024 0.000 1.001 539 T HN 0.540 nan 8.240 nan 0.000 0.476 540 I N 1.269 121.854 120.570 0.024 0.000 2.607 540 I HA 0.781 4.948 4.170 -0.005 0.000 0.305 540 I C -0.662 175.446 176.117 -0.015 0.000 0.995 540 I CA -1.390 59.919 61.300 0.015 0.000 1.148 540 I CB 1.276 39.297 38.000 0.034 0.000 1.323 540 I HN 0.142 nan 8.210 nan 0.000 0.461 541 V N 4.266 124.164 119.914 -0.027 0.000 2.482 541 V HA 0.773 4.890 4.120 -0.005 0.000 0.295 541 V C 0.391 176.452 176.094 -0.055 0.000 1.026 541 V CA -0.324 61.954 62.300 -0.037 0.000 0.856 541 V CB 1.021 32.828 31.823 -0.027 0.000 1.001 541 V HN 1.139 nan 8.190 nan 0.000 0.424 542 A N 0.000 122.781 122.820 -0.065 0.000 0.000 542 A HA 0.000 4.317 4.320 -0.005 0.000 0.000 542 A CA 0.000 51.992 52.037 -0.075 0.000 0.000 542 A CB 0.000 18.939 19.000 -0.102 0.000 0.000 542 A HN 0.000 nan 8.150 nan 0.000 0.000