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 1m19_1_A DATA FIRST_RESID 436 DATA SEQUENCE KKPHRYRPGT VALREIRRYQ KSTELLIRKL PFQRLVREIA QDFKTDLRFQ DATA SEQUENCE SSAVMALQEA SEAYLVALFE DTNLCAIHAK RVTIMPKDIQ LARRIRGERA 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 436 K HA 0.000 nan 4.320 nan 0.000 0.191 436 K C 0.000 176.599 176.600 -0.002 0.000 0.988 436 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 436 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 437 K N 1.397 121.796 120.400 -0.000 0.000 2.316 437 K HA 0.478 4.798 4.320 0.000 0.000 0.251 437 K C -2.097 174.511 176.600 0.013 0.000 0.934 437 K CA -1.240 55.050 56.287 0.005 0.000 0.802 437 K CB 1.511 34.009 32.500 -0.002 0.000 1.171 437 K HN 0.026 nan 8.250 nan 0.000 0.426 438 P HA 0.155 nan 4.420 nan 0.000 0.300 438 P C -0.970 176.355 177.300 0.041 0.000 0.868 438 P CA -0.064 63.048 63.100 0.019 0.000 1.471 438 P CB -0.072 31.629 31.700 0.002 0.000 0.885 439 H N 2.887 121.910 119.070 -0.078 0.000 2.905 439 H HA -0.180 4.376 4.556 0.000 0.000 0.269 439 H C -0.258 174.981 175.328 -0.149 0.000 0.808 439 H CA 1.562 57.533 56.048 -0.129 0.000 1.373 439 H CB 0.222 29.885 29.762 -0.164 0.000 1.152 439 H HN 0.426 nan 8.280 nan 0.000 0.593 440 R N 3.870 123.827 120.500 -0.904 0.000 2.536 440 R HA 0.257 4.597 4.340 0.000 0.000 0.269 440 R C -1.491 174.439 176.300 -0.616 0.000 1.113 440 R CA -0.961 54.804 56.100 -0.558 0.000 0.948 440 R CB 0.579 30.774 30.300 -0.176 0.000 1.237 440 R HN 0.201 nan 8.270 nan 0.000 0.441 441 Y N 1.895 122.089 120.300 -0.175 0.000 2.379 441 Y HA 0.200 4.751 4.550 0.000 0.000 0.337 441 Y C 1.162 177.023 175.900 -0.065 0.000 1.238 441 Y CA -0.096 57.961 58.100 -0.072 0.000 1.405 441 Y CB 0.695 39.177 38.460 0.037 0.000 1.310 441 Y HN 0.266 nan 8.280 nan 0.000 0.569 442 R N 2.615 123.193 120.500 0.131 0.000 2.615 442 R HA 0.223 4.564 4.340 0.000 0.000 0.270 442 R C -2.506 173.829 176.300 0.058 0.000 1.081 442 R CA -1.769 54.365 56.100 0.057 0.000 1.154 442 R CB -0.352 29.971 30.300 0.039 0.000 1.063 442 R HN 0.360 nan 8.270 nan 0.000 0.519 443 P HA 0.013 nan 4.420 nan 0.000 0.267 443 P C 0.618 177.929 177.300 0.018 0.000 1.209 443 P CA 0.868 63.982 63.100 0.023 0.000 0.763 443 P CB 0.583 32.291 31.700 0.012 0.000 0.816 444 G N 2.252 111.060 108.800 0.012 0.000 2.284 444 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 444 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 444 G C 1.268 176.165 174.900 -0.005 0.000 1.009 444 G CA 0.454 45.555 45.100 0.002 0.000 0.625 444 G HN 0.445 nan 8.290 nan 0.000 0.501 445 T N 0.984 115.540 114.554 0.004 0.000 2.812 445 T HA 0.034 4.385 4.350 0.000 0.000 0.264 445 T C 2.471 177.119 174.700 -0.088 0.000 1.042 445 T CA 1.918 64.002 62.100 -0.027 0.000 1.140 445 T CB -0.140 68.738 68.868 0.017 0.000 0.870 445 T HN 0.327 nan 8.240 nan 0.000 0.445 446 V N 1.642 121.513 119.914 -0.071 0.000 2.548 446 V HA -0.022 4.098 4.120 0.000 0.000 0.249 446 V C 2.840 178.902 176.094 -0.052 0.000 1.055 446 V CA 1.245 63.487 62.300 -0.097 0.000 1.065 446 V CB -1.150 30.647 31.823 -0.043 0.000 0.681 446 V HN 0.481 nan 8.190 nan 0.000 0.462 447 A N 0.212 123.016 122.820 -0.027 0.000 1.902 447 A HA -0.165 4.155 4.320 0.000 0.000 0.217 447 A C 2.088 179.660 177.584 -0.021 0.000 1.181 447 A CA 1.738 53.765 52.037 -0.016 0.000 0.623 447 A CB -0.519 18.472 19.000 -0.016 0.000 0.818 447 A HN 0.416 nan 8.150 nan 0.000 0.443 448 L N -0.395 120.808 121.223 -0.033 0.000 2.093 448 L HA -0.086 4.254 4.340 0.000 0.000 0.208 448 L C 2.600 179.441 176.870 -0.049 0.000 1.085 448 L CA 1.674 56.493 54.840 -0.035 0.000 0.755 448 L CB -0.740 41.297 42.059 -0.035 0.000 0.904 448 L HN 0.340 nan 8.230 nan 0.000 0.435 449 R N -0.662 119.792 120.500 -0.077 0.000 2.092 449 R HA -0.120 4.220 4.340 0.000 0.000 0.231 449 R C 2.130 178.377 176.300 -0.089 0.000 1.119 449 R CA 1.140 57.181 56.100 -0.099 0.000 0.970 449 R CB -0.237 29.977 30.300 -0.145 0.000 0.864 449 R HN 0.464 nan 8.270 nan 0.000 0.440 450 E N 0.724 120.896 120.200 -0.047 0.000 2.051 450 E HA -0.196 4.155 4.350 0.000 0.000 0.192 450 E C 2.032 178.674 176.600 0.069 0.000 0.991 450 E CA 1.235 57.645 56.400 0.015 0.000 0.799 450 E CB -0.151 29.628 29.700 0.132 0.000 0.748 450 E HN 0.302 nan 8.360 nan 0.000 0.449 451 I N 0.687 121.288 120.570 0.052 0.000 2.118 451 I HA -0.325 3.845 4.170 0.000 0.000 0.241 451 I C 2.671 178.798 176.117 0.017 0.000 1.070 451 I CA 1.271 62.603 61.300 0.053 0.000 1.327 451 I CB -0.281 37.727 38.000 0.014 0.000 1.034 451 I HN 0.034 nan 8.210 nan 0.000 0.405 452 R N 0.407 120.891 120.500 -0.026 0.000 2.091 452 R HA -0.214 4.126 4.340 0.000 0.000 0.238 452 R C 2.516 178.764 176.300 -0.085 0.000 1.136 452 R CA 1.725 57.797 56.100 -0.048 0.000 0.959 452 R CB -0.276 29.990 30.300 -0.057 0.000 0.856 452 R HN 0.367 nan 8.270 nan 0.000 0.437 453 R N -0.669 119.735 120.500 -0.160 0.000 2.093 453 R HA -0.128 4.212 4.340 0.000 0.000 0.224 453 R C 1.407 177.512 176.300 -0.325 0.000 1.101 453 R CA 1.409 57.340 56.100 -0.282 0.000 0.979 453 R CB -0.262 29.784 30.300 -0.423 0.000 0.877 453 R HN 0.226 nan 8.270 nan 0.000 0.441 454 Y N 1.264 121.546 120.300 -0.031 0.000 2.395 454 Y HA 0.046 4.596 4.550 0.000 0.000 0.293 454 Y C 2.123 178.010 175.900 -0.022 0.000 1.123 454 Y CA 0.899 58.982 58.100 -0.027 0.000 1.227 454 Y CB -0.033 38.407 38.460 -0.033 0.000 1.012 454 Y HN 0.160 nan 8.280 nan 0.000 0.552 455 Q N -0.227 119.622 119.800 0.082 0.000 2.472 455 Q HA -0.116 4.224 4.340 0.000 0.000 0.208 455 Q C 1.835 177.848 176.000 0.021 0.000 0.958 455 Q CA 0.707 56.540 55.803 0.049 0.000 0.932 455 Q CB 0.106 28.862 28.738 0.029 0.000 1.007 455 Q HN 0.423 nan 8.270 nan 0.000 0.508 456 K N 0.341 120.739 120.400 -0.003 0.000 2.202 456 K HA 0.006 4.326 4.320 0.000 0.000 0.201 456 K C 0.913 177.508 176.600 -0.008 0.000 1.051 456 K CA 0.431 56.707 56.287 -0.017 0.000 0.977 456 K CB 0.474 32.947 32.500 -0.046 0.000 0.792 456 K HN 0.102 nan 8.250 nan 0.000 0.469 457 S N -0.819 114.881 115.700 0.000 0.000 2.686 457 S HA 0.122 4.592 4.470 0.000 0.000 0.270 457 S C 0.763 175.387 174.600 0.040 0.000 1.194 457 S CA -0.059 58.150 58.200 0.016 0.000 0.990 457 S CB 1.464 64.677 63.200 0.021 0.000 1.029 457 S HN 0.250 nan 8.310 nan 0.000 0.560 458 T N -3.363 111.212 114.554 0.035 0.000 3.087 458 T HA 0.266 4.616 4.350 0.000 0.000 0.283 458 T C -0.322 174.394 174.700 0.026 0.000 0.956 458 T CA -0.349 61.769 62.100 0.030 0.000 0.894 458 T CB -0.486 68.392 68.868 0.016 0.000 1.160 458 T HN 0.706 nan 8.240 nan 0.000 0.532 459 E N 2.069 122.291 120.200 0.036 0.000 2.404 459 E HA 0.495 4.845 4.350 0.000 0.000 0.261 459 E C -0.190 176.416 176.600 0.010 0.000 1.074 459 E CA -0.704 55.711 56.400 0.024 0.000 0.917 459 E CB 0.299 30.019 29.700 0.033 0.000 0.965 459 E HN 0.350 nan 8.360 nan 0.000 0.433 460 L N 1.979 123.191 121.223 -0.020 0.000 2.485 460 L HA -0.007 4.334 4.340 0.000 0.000 0.275 460 L C 0.802 177.643 176.870 -0.048 0.000 1.207 460 L CA 0.093 54.899 54.840 -0.056 0.000 0.855 460 L CB 0.169 42.170 42.059 -0.096 0.000 1.114 460 L HN 0.601 nan 8.230 nan 0.000 0.485 461 L N 3.699 124.878 121.223 -0.074 0.000 2.664 461 L HA 0.314 4.654 4.340 0.000 0.000 0.233 461 L C 0.420 177.241 176.870 -0.080 0.000 1.113 461 L CA 0.032 54.818 54.840 -0.089 0.000 0.896 461 L CB 0.256 42.223 42.059 -0.153 0.000 1.163 461 L HN 0.483 nan 8.230 nan 0.000 0.497 462 I N 0.378 120.902 120.570 -0.077 0.000 2.437 462 I HA 0.218 4.388 4.170 0.000 0.000 0.298 462 I C 0.360 176.463 176.117 -0.023 0.000 0.984 462 I CA -0.598 60.680 61.300 -0.035 0.000 1.214 462 I CB 1.457 39.443 38.000 -0.025 0.000 1.365 462 I HN 0.055 nan 8.210 nan 0.000 0.469 463 R N 4.796 125.307 120.500 0.018 0.000 2.537 463 R HA 0.099 4.440 4.340 0.000 0.000 0.280 463 R C 0.891 177.225 176.300 0.057 0.000 1.058 463 R CA -0.276 55.840 56.100 0.026 0.000 1.057 463 R CB 0.662 30.981 30.300 0.031 0.000 0.973 463 R HN 0.542 nan 8.270 nan 0.000 0.438 464 K N 1.460 121.885 120.400 0.042 0.000 2.002 464 K HA -0.200 4.120 4.320 0.000 0.000 0.209 464 K C 1.896 178.560 176.600 0.107 0.000 1.048 464 K CA 1.250 57.580 56.287 0.071 0.000 0.930 464 K CB -0.226 32.295 32.500 0.035 0.000 0.714 464 K HN 0.350 nan 8.250 nan 0.000 0.438 465 L N 1.737 122.997 121.223 0.062 0.000 2.012 465 L HA -0.103 4.237 4.340 0.000 0.000 0.210 465 L C -1.172 175.722 176.870 0.040 0.000 1.073 465 L CA 1.842 56.707 54.840 0.041 0.000 0.748 465 L CB -1.091 40.981 42.059 0.023 0.000 0.891 465 L HN 0.022 nan 8.230 nan 0.000 0.431 466 P HA -0.206 nan 4.420 nan 0.000 0.218 466 P C 1.615 178.943 177.300 0.046 0.000 1.148 466 P CA 1.494 64.618 63.100 0.040 0.000 0.822 466 P CB -0.196 31.537 31.700 0.056 0.000 0.784 467 F N 0.552 120.480 119.950 -0.037 0.000 2.128 467 F HA -0.145 4.382 4.527 0.000 0.000 0.295 467 F C 2.515 178.267 175.800 -0.080 0.000 1.100 467 F CA 1.389 59.361 58.000 -0.046 0.000 1.260 467 F CB -0.727 38.252 39.000 -0.035 0.000 1.009 467 F HN -0.196 nan 8.300 nan 0.000 0.476 468 Q N 0.660 120.480 119.800 0.033 0.000 2.112 468 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 468 Q C 2.270 178.138 176.000 -0.219 0.000 0.987 468 Q CA 2.221 57.960 55.803 -0.106 0.000 0.858 468 Q CB -0.260 28.462 28.738 -0.026 0.000 0.905 468 Q HN 0.379 nan 8.270 nan 0.000 0.420 469 R N -0.546 119.864 120.500 -0.149 0.000 2.081 469 R HA -0.119 4.221 4.340 0.000 0.000 0.235 469 R C 2.285 178.468 176.300 -0.195 0.000 1.131 469 R CA 1.210 57.224 56.100 -0.143 0.000 0.960 469 R CB -0.497 29.753 30.300 -0.084 0.000 0.856 469 R HN 0.302 nan 8.270 nan 0.000 0.436 470 L N 0.743 121.814 121.223 -0.253 0.000 1.994 470 L HA -0.159 4.182 4.340 0.000 0.000 0.208 470 L C 2.072 178.740 176.870 -0.336 0.000 1.071 470 L CA 1.644 56.314 54.840 -0.283 0.000 0.745 470 L CB -0.557 41.291 42.059 -0.353 0.000 0.892 470 L HN -0.088 nan 8.230 nan 0.000 0.431 471 V N 0.682 120.294 119.914 -0.503 0.000 2.255 471 V HA -0.310 3.810 4.120 0.000 0.000 0.247 471 V C 2.856 178.747 176.094 -0.339 0.000 1.051 471 V CA 2.207 64.225 62.300 -0.469 0.000 1.018 471 V CB -0.796 30.648 31.823 -0.630 0.000 0.641 471 V HN 0.501 nan 8.190 nan 0.000 0.445 472 R N 0.091 120.376 120.500 -0.358 0.000 2.081 472 R HA -0.178 4.162 4.340 0.000 0.000 0.235 472 R C 2.170 178.427 176.300 -0.072 0.000 1.131 472 R CA 1.589 57.587 56.100 -0.170 0.000 0.960 472 R CB -0.882 29.350 30.300 -0.114 0.000 0.856 472 R HN 0.704 nan 8.270 nan 0.000 0.436 473 E N 1.192 121.321 120.200 -0.119 0.000 2.058 473 E HA -0.173 4.177 4.350 0.000 0.000 0.194 473 E C 2.050 178.578 176.600 -0.120 0.000 0.997 473 E CA 1.146 57.485 56.400 -0.102 0.000 0.801 473 E CB -0.050 29.584 29.700 -0.110 0.000 0.746 473 E HN 0.310 nan 8.360 nan 0.000 0.450 474 I N 0.825 121.318 120.570 -0.128 0.000 2.315 474 I HA -0.212 3.958 4.170 0.000 0.000 0.248 474 I C 2.560 178.581 176.117 -0.160 0.000 1.117 474 I CA 0.927 62.131 61.300 -0.159 0.000 1.404 474 I CB -0.236 37.718 38.000 -0.077 0.000 1.071 474 I HN 0.168 nan 8.210 nan 0.000 0.419 475 A N 0.004 122.860 122.820 0.059 0.000 1.969 475 A HA -0.270 4.050 4.320 0.000 0.000 0.218 475 A C 2.218 179.855 177.584 0.089 0.000 1.169 475 A CA 1.677 53.856 52.037 0.237 0.000 0.635 475 A CB -0.544 18.755 19.000 0.498 0.000 0.810 475 A HN 0.422 nan 8.150 nan 0.000 0.445 476 Q N 0.253 120.055 119.800 0.005 0.000 2.226 476 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 476 Q C 0.937 176.870 176.000 -0.113 0.000 0.975 476 Q CA 1.791 57.578 55.803 -0.027 0.000 0.866 476 Q CB -0.229 28.491 28.738 -0.031 0.000 0.915 476 Q HN 0.581 nan 8.270 nan 0.000 0.440 477 D N -1.142 119.085 120.400 -0.289 0.000 2.348 477 D HA -0.073 4.567 4.640 0.000 0.000 0.216 477 D C 0.589 176.661 176.300 -0.379 0.000 0.970 477 D CA 0.627 54.392 54.000 -0.391 0.000 0.889 477 D CB 0.141 40.591 40.800 -0.584 0.000 0.912 477 D HN 0.311 nan 8.370 nan 0.000 0.524 478 F N 0.339 120.294 119.950 0.008 0.000 2.500 478 F HA 0.281 4.808 4.527 0.000 0.000 0.285 478 F C 1.036 176.833 175.800 -0.004 0.000 1.088 478 F CA 0.086 58.086 58.000 0.001 0.000 1.432 478 F CB 0.450 39.451 39.000 0.002 0.000 1.131 478 F HN -0.313 nan 8.300 nan 0.000 0.582 479 K N 0.704 121.200 120.400 0.160 0.000 2.589 479 K HA 0.257 4.577 4.320 0.000 0.000 0.253 479 K C -0.666 175.963 176.600 0.048 0.000 0.974 479 K CA -0.324 56.013 56.287 0.083 0.000 0.835 479 K CB 1.354 33.894 32.500 0.066 0.000 1.272 479 K HN 0.100 nan 8.250 nan 0.000 0.444 480 T N 0.487 115.057 114.554 0.027 0.000 2.860 480 T HA 0.140 4.490 4.350 0.000 0.000 0.299 480 T C 0.456 175.167 174.700 0.019 0.000 1.045 480 T CA 0.348 62.459 62.100 0.019 0.000 1.071 480 T CB 0.765 69.638 68.868 0.009 0.000 0.985 480 T HN 0.792 nan 8.240 nan 0.000 0.537 481 D N -0.554 119.860 120.400 0.023 0.000 2.870 481 D HA -0.149 4.491 4.640 0.000 0.000 0.228 481 D C -0.469 175.842 176.300 0.019 0.000 1.147 481 D CA 0.486 54.499 54.000 0.022 0.000 0.757 481 D CB -1.626 39.181 40.800 0.011 0.000 1.091 481 D HN 0.669 nan 8.370 nan 0.000 0.429 482 L N -0.013 121.226 121.223 0.027 0.000 2.439 482 L HA 0.456 4.796 4.340 0.000 0.000 0.261 482 L C 1.355 178.236 176.870 0.017 0.000 1.153 482 L CA -0.441 54.383 54.840 -0.026 0.000 0.808 482 L CB 0.840 42.837 42.059 -0.102 0.000 1.126 482 L HN -0.064 nan 8.230 nan 0.000 0.460 483 R N 1.353 121.821 120.500 -0.052 0.000 2.828 483 R HA 0.598 4.938 4.340 0.000 0.000 0.264 483 R C -1.447 174.809 176.300 -0.073 0.000 1.022 483 R CA -0.734 55.389 56.100 0.039 0.000 1.021 483 R CB 1.809 32.121 30.300 0.020 0.000 1.163 483 R HN 0.269 nan 8.270 nan 0.000 0.494 484 F N 0.394 120.354 119.950 0.018 0.000 2.547 484 F HA 0.299 4.826 4.527 0.000 0.000 0.316 484 F C 0.509 176.323 175.800 0.024 0.000 1.121 484 F CA -0.709 57.304 58.000 0.023 0.000 0.911 484 F CB 1.962 40.979 39.000 0.028 0.000 1.179 484 F HN 0.162 nan 8.300 nan 0.000 0.443 485 Q N 0.976 120.879 119.800 0.173 0.000 2.373 485 Q HA 0.134 4.474 4.340 0.000 0.000 0.255 485 Q C 1.194 177.285 176.000 0.152 0.000 0.980 485 Q CA 0.297 56.172 55.803 0.120 0.000 0.882 485 Q CB 1.225 30.010 28.738 0.078 0.000 1.249 485 Q HN 0.876 nan 8.270 nan 0.000 0.438 486 S N 0.207 115.972 115.700 0.107 0.000 2.399 486 S HA -0.189 4.281 4.470 0.000 0.000 0.231 486 S C 1.822 176.476 174.600 0.090 0.000 1.022 486 S CA 1.467 59.723 58.200 0.094 0.000 0.983 486 S CB -0.287 62.951 63.200 0.064 0.000 0.803 486 S HN 0.695 nan 8.310 nan 0.000 0.480 487 S N 1.828 117.576 115.700 0.080 0.000 2.481 487 S HA 0.272 4.743 4.470 0.000 0.000 0.231 487 S C 1.913 176.570 174.600 0.094 0.000 0.996 487 S CA 0.506 58.748 58.200 0.070 0.000 0.942 487 S CB -0.616 62.615 63.200 0.053 0.000 0.768 487 S HN 0.774 nan 8.310 nan 0.000 0.520 488 A N 1.497 124.399 122.820 0.136 0.000 1.929 488 A HA 0.184 4.504 4.320 0.000 0.000 0.216 488 A C 2.315 180.025 177.584 0.209 0.000 1.176 488 A CA 1.254 53.401 52.037 0.184 0.000 0.628 488 A CB -0.870 18.282 19.000 0.254 0.000 0.816 488 A HN 0.429 nan 8.150 nan 0.000 0.444 489 V N 0.082 120.107 119.914 0.185 0.000 2.358 489 V HA -0.248 3.873 4.120 0.000 0.000 0.246 489 V C 2.655 178.842 176.094 0.156 0.000 1.047 489 V CA 1.833 64.217 62.300 0.140 0.000 1.035 489 V CB -0.670 31.186 31.823 0.055 0.000 0.658 489 V HN 0.471 nan 8.190 nan 0.000 0.452 490 M N 0.120 119.777 119.600 0.096 0.000 2.117 490 M HA -0.112 4.368 4.480 0.000 0.000 0.262 490 M C 2.452 178.774 176.300 0.037 0.000 1.065 490 M CA 2.191 57.517 55.300 0.043 0.000 1.114 490 M CB -1.598 31.019 32.600 0.028 0.000 1.361 490 M HN 0.395 nan 8.290 nan 0.000 0.408 491 A N 0.319 123.179 122.820 0.066 0.000 1.908 491 A HA -0.147 4.173 4.320 0.000 0.000 0.218 491 A C 2.351 179.982 177.584 0.077 0.000 1.181 491 A CA 1.418 53.491 52.037 0.061 0.000 0.627 491 A CB -1.006 18.036 19.000 0.070 0.000 0.818 491 A HN 0.472 nan 8.150 nan 0.000 0.445 492 L N -1.135 120.171 121.223 0.138 0.000 2.083 492 L HA -0.242 4.098 4.340 0.000 0.000 0.209 492 L C 2.901 179.885 176.870 0.190 0.000 1.083 492 L CA 1.797 56.762 54.840 0.209 0.000 0.752 492 L CB -0.358 41.881 42.059 0.300 0.000 0.899 492 L HN 0.579 nan 8.230 nan 0.000 0.433 493 Q N -0.491 119.304 119.800 -0.008 0.000 2.062 493 Q HA -0.173 4.167 4.340 0.000 0.000 0.196 493 Q C 2.142 177.995 176.000 -0.244 0.000 0.967 493 Q CA 0.952 56.453 55.803 -0.504 0.000 0.832 493 Q CB 0.214 28.480 28.738 -0.788 0.000 0.899 493 Q HN 0.369 nan 8.270 nan 0.000 0.442 494 E N 0.301 120.432 120.200 -0.115 0.000 2.085 494 E HA -0.212 4.138 4.350 0.000 0.000 0.194 494 E C 1.823 178.416 176.600 -0.012 0.000 0.994 494 E CA 1.240 57.606 56.400 -0.057 0.000 0.801 494 E CB -0.193 29.494 29.700 -0.022 0.000 0.743 494 E HN 0.432 nan 8.360 nan 0.000 0.453 495 A N 0.953 123.784 122.820 0.018 0.000 1.898 495 A HA -0.127 4.193 4.320 0.000 0.000 0.216 495 A C 2.499 180.138 177.584 0.091 0.000 1.181 495 A CA 1.741 53.810 52.037 0.054 0.000 0.620 495 A CB -0.417 18.615 19.000 0.053 0.000 0.819 495 A HN 0.178 nan 8.150 nan 0.000 0.442 496 S N -0.137 115.619 115.700 0.093 0.000 2.368 496 S HA -0.142 4.328 4.470 0.000 0.000 0.224 496 S C 1.823 176.511 174.600 0.147 0.000 1.029 496 S CA 1.401 59.696 58.200 0.158 0.000 0.988 496 S CB -0.292 63.047 63.200 0.232 0.000 0.838 496 S HN 0.683 nan 8.310 nan 0.000 0.462 497 E N 1.287 121.506 120.200 0.033 0.000 2.106 497 E HA -0.036 4.314 4.350 0.000 0.000 0.192 497 E C 2.336 178.963 176.600 0.045 0.000 0.984 497 E CA 0.893 57.304 56.400 0.020 0.000 0.806 497 E CB -0.223 29.445 29.700 -0.053 0.000 0.750 497 E HN 0.508 nan 8.360 nan 0.000 0.458 498 A N 0.816 123.668 122.820 0.053 0.000 1.969 498 A HA -0.196 4.124 4.320 0.000 0.000 0.218 498 A C 1.990 179.613 177.584 0.064 0.000 1.169 498 A CA 1.154 53.223 52.037 0.052 0.000 0.635 498 A CB -0.586 18.445 19.000 0.053 0.000 0.810 498 A HN 0.395 nan 8.150 nan 0.000 0.445 499 Y N 0.449 120.745 120.300 -0.007 0.000 2.184 499 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 499 Y C 1.861 177.730 175.900 -0.052 0.000 1.129 499 Y CA 1.725 59.812 58.100 -0.022 0.000 1.144 499 Y CB -0.347 38.104 38.460 -0.014 0.000 0.995 499 Y HN 0.184 nan 8.280 nan 0.000 0.513 500 L N -0.949 120.167 121.223 -0.178 0.000 2.093 500 L HA -0.192 4.148 4.340 0.000 0.000 0.208 500 L C 2.366 179.101 176.870 -0.225 0.000 1.085 500 L CA 0.997 55.638 54.840 -0.332 0.000 0.755 500 L CB -0.718 41.298 42.059 -0.071 0.000 0.904 500 L HN 0.130 nan 8.230 nan 0.000 0.435 501 V N 0.122 120.025 119.914 -0.018 0.000 2.343 501 V HA -0.282 3.838 4.120 0.000 0.000 0.247 501 V C 2.722 178.821 176.094 0.009 0.000 1.051 501 V CA 1.874 64.225 62.300 0.085 0.000 1.036 501 V CB -0.802 31.059 31.823 0.063 0.000 0.654 501 V HN 0.484 nan 8.190 nan 0.000 0.451 502 A N -0.432 122.338 122.820 -0.084 0.000 1.969 502 A HA -0.135 4.185 4.320 0.000 0.000 0.218 502 A C 2.115 179.602 177.584 -0.161 0.000 1.169 502 A CA 1.707 53.690 52.037 -0.090 0.000 0.635 502 A CB -0.471 18.481 19.000 -0.080 0.000 0.810 502 A HN 0.448 nan 8.150 nan 0.000 0.445 503 L N -1.589 119.427 121.223 -0.344 0.000 2.093 503 L HA -0.019 4.321 4.340 0.000 0.000 0.208 503 L C 2.032 178.735 176.870 -0.277 0.000 1.085 503 L CA 1.807 56.398 54.840 -0.414 0.000 0.755 503 L CB -0.780 40.848 42.059 -0.718 0.000 0.904 503 L HN 0.320 nan 8.230 nan 0.000 0.435 504 F N 0.495 120.365 119.950 -0.134 0.000 2.186 504 F HA -0.139 4.388 4.527 0.000 0.000 0.299 504 F C 2.420 178.183 175.800 -0.060 0.000 1.090 504 F CA 1.424 59.375 58.000 -0.082 0.000 1.307 504 F CB -0.620 38.337 39.000 -0.070 0.000 1.019 504 F HN 0.238 nan 8.300 nan 0.000 0.489 505 E N -0.141 120.125 120.200 0.110 0.000 2.051 505 E HA -0.206 4.144 4.350 0.000 0.000 0.192 505 E C 1.748 178.364 176.600 0.027 0.000 0.991 505 E CA 1.445 57.879 56.400 0.057 0.000 0.799 505 E CB -0.225 29.490 29.700 0.025 0.000 0.748 505 E HN 0.291 nan 8.360 nan 0.000 0.449 506 D N 0.011 120.406 120.400 -0.009 0.000 2.178 506 D HA -0.095 4.545 4.640 0.000 0.000 0.201 506 D C 1.920 178.216 176.300 -0.007 0.000 0.980 506 D CA 1.124 55.111 54.000 -0.022 0.000 0.842 506 D CB -0.352 40.416 40.800 -0.054 0.000 0.948 506 D HN 0.080 nan 8.370 nan 0.000 0.472 507 T N 0.537 115.096 114.554 0.009 0.000 2.777 507 T HA -0.142 4.209 4.350 0.000 0.000 0.266 507 T C 1.735 176.473 174.700 0.062 0.000 1.040 507 T CA 1.050 63.174 62.100 0.039 0.000 1.141 507 T CB -0.213 68.703 68.868 0.080 0.000 0.868 507 T HN 0.047 nan 8.240 nan 0.000 0.444 508 N N 1.060 119.805 118.700 0.075 0.000 2.120 508 N HA 0.015 4.755 4.740 0.000 0.000 0.188 508 N C 1.727 177.265 175.510 0.046 0.000 1.024 508 N CA 0.989 54.075 53.050 0.059 0.000 0.852 508 N CB -0.479 38.040 38.487 0.053 0.000 1.003 508 N HN 0.341 nan 8.380 nan 0.000 0.424 509 L N -0.504 120.740 121.223 0.035 0.000 2.083 509 L HA -0.199 4.141 4.340 0.000 0.000 0.209 509 L C 2.366 179.263 176.870 0.046 0.000 1.083 509 L CA 0.790 55.649 54.840 0.032 0.000 0.752 509 L CB -0.450 41.613 42.059 0.007 0.000 0.899 509 L HN 0.291 nan 8.230 nan 0.000 0.433 510 C N -0.415 118.904 119.300 0.032 0.000 2.446 510 C HA -0.094 4.367 4.460 0.000 0.000 0.277 510 C C 3.143 178.187 174.990 0.089 0.000 1.275 510 C CA 0.620 59.666 59.018 0.047 0.000 1.727 510 C CB -1.013 26.739 27.740 0.020 0.000 2.010 510 C HN 0.614 nan 8.230 nan 0.000 0.486 511 A N 0.698 123.559 122.820 0.068 0.000 1.858 511 A HA -0.113 4.207 4.320 0.000 0.000 0.216 511 A C 2.014 179.638 177.584 0.066 0.000 1.190 511 A CA 1.597 53.671 52.037 0.062 0.000 0.617 511 A CB -0.644 18.385 19.000 0.048 0.000 0.827 511 A HN 0.575 nan 8.150 nan 0.000 0.443 512 I N -1.139 119.471 120.570 0.067 0.000 2.264 512 I HA -0.295 3.875 4.170 0.000 0.000 0.248 512 I C 2.473 178.641 176.117 0.086 0.000 1.111 512 I CA 1.829 63.165 61.300 0.061 0.000 1.382 512 I CB -0.479 37.553 38.000 0.053 0.000 1.060 512 I HN 0.567 nan 8.210 nan 0.000 0.418 513 H N 1.279 120.354 119.070 0.008 0.000 2.387 513 H HA -0.113 4.443 4.556 0.000 0.000 0.299 513 H C 1.948 177.280 175.328 0.006 0.000 1.099 513 H CA 1.679 57.731 56.048 0.007 0.000 1.315 513 H CB 0.078 29.844 29.762 0.006 0.000 1.380 513 H HN 0.313 nan 8.280 nan 0.000 0.513 514 A N -0.126 122.718 122.820 0.039 0.000 2.302 514 A HA 0.158 4.479 4.320 0.000 0.000 0.219 514 A C 0.636 178.202 177.584 -0.030 0.000 1.243 514 A CA 0.413 52.435 52.037 -0.024 0.000 0.856 514 A CB -0.278 18.744 19.000 0.036 0.000 0.893 514 A HN 0.560 nan 8.150 nan 0.000 0.491 515 K N -1.256 119.129 120.400 -0.026 0.000 3.251 515 K HA -0.161 4.159 4.320 0.000 0.000 0.282 515 K C -0.187 176.412 176.600 -0.003 0.000 1.201 515 K CA 0.941 57.216 56.287 -0.019 0.000 0.827 515 K CB -1.311 31.169 32.500 -0.034 0.000 1.286 515 K HN 0.650 nan 8.250 nan 0.000 0.503 516 R N -0.243 120.263 120.500 0.010 0.000 2.892 516 R HA 0.451 4.791 4.340 0.000 0.000 0.265 516 R C 1.026 177.336 176.300 0.015 0.000 1.025 516 R CA -0.251 55.856 56.100 0.012 0.000 0.982 516 R CB 1.542 31.852 30.300 0.017 0.000 1.185 516 R HN 0.055 nan 8.270 nan 0.000 0.484 517 V N -2.901 117.019 119.914 0.011 0.000 3.477 517 V HA 0.271 4.391 4.120 0.000 0.000 0.297 517 V C -0.003 176.096 176.094 0.008 0.000 1.433 517 V CA 0.012 62.318 62.300 0.010 0.000 1.052 517 V CB 1.005 32.831 31.823 0.005 0.000 0.895 517 V HN 0.546 nan 8.190 nan 0.000 0.438 518 T N 4.415 118.976 114.554 0.012 0.000 2.770 518 T HA 0.674 5.024 4.350 0.000 0.000 0.283 518 T C -0.029 174.685 174.700 0.022 0.000 0.988 518 T CA -0.170 61.936 62.100 0.011 0.000 0.957 518 T CB 1.577 70.451 68.868 0.009 0.000 0.930 518 T HN 0.531 nan 8.240 nan 0.000 0.443 519 I N 1.438 122.024 120.570 0.027 0.000 2.638 519 I HA 0.620 4.791 4.170 0.000 0.000 0.286 519 I C -0.242 175.906 176.117 0.051 0.000 1.088 519 I CA -0.491 60.840 61.300 0.051 0.000 1.397 519 I CB 0.495 38.547 38.000 0.085 0.000 1.414 519 I HN 0.481 nan 8.210 nan 0.000 0.566 520 M N 4.466 124.099 119.600 0.054 0.000 2.691 520 M HA 0.421 4.901 4.480 0.000 0.000 0.293 520 M C -2.040 174.290 176.300 0.050 0.000 1.259 520 M CA -1.482 53.847 55.300 0.047 0.000 0.827 520 M CB 1.917 34.538 32.600 0.035 0.000 1.753 520 M HN 0.233 nan 8.290 nan 0.000 0.465 521 P HA -0.217 nan 4.420 nan 0.000 0.216 521 P C 0.744 178.061 177.300 0.028 0.000 1.150 521 P CA 1.580 64.702 63.100 0.036 0.000 0.843 521 P CB -0.127 31.592 31.700 0.030 0.000 0.787 522 K N -0.948 119.469 120.400 0.027 0.000 2.280 522 K HA -0.137 4.184 4.320 0.000 0.000 0.202 522 K C 1.206 177.820 176.600 0.024 0.000 1.047 522 K CA 1.525 57.826 56.287 0.023 0.000 0.942 522 K CB -0.674 31.840 32.500 0.024 0.000 0.739 522 K HN 0.095 nan 8.250 nan 0.000 0.457 523 D N 1.465 121.883 120.400 0.030 0.000 2.149 523 D HA -0.034 4.606 4.640 0.000 0.000 0.201 523 D C 2.071 178.379 176.300 0.013 0.000 0.972 523 D CA 0.941 54.959 54.000 0.030 0.000 0.835 523 D CB -0.063 40.764 40.800 0.045 0.000 0.966 523 D HN 0.274 nan 8.370 nan 0.000 0.476 524 I N 0.941 121.518 120.570 0.010 0.000 2.252 524 I HA -0.263 3.907 4.170 0.000 0.000 0.245 524 I C 2.401 178.505 176.117 -0.023 0.000 1.102 524 I CA 1.037 62.322 61.300 -0.024 0.000 1.385 524 I CB -0.119 37.862 38.000 -0.032 0.000 1.064 524 I HN -0.062 nan 8.210 nan 0.000 0.414 525 Q N 0.119 119.917 119.800 -0.004 0.000 2.079 525 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 525 Q C 2.236 178.234 176.000 -0.002 0.000 0.974 525 Q CA 1.374 57.177 55.803 -0.000 0.000 0.840 525 Q CB -0.212 28.530 28.738 0.007 0.000 0.898 525 Q HN 0.365 nan 8.270 nan 0.000 0.430 526 L N 0.670 121.892 121.223 -0.001 0.000 2.017 526 L HA -0.114 4.226 4.340 0.000 0.000 0.208 526 L C 2.166 179.026 176.870 -0.017 0.000 1.073 526 L CA 2.052 56.889 54.840 -0.005 0.000 0.745 526 L CB -0.844 41.214 42.059 -0.001 0.000 0.894 526 L HN 0.143 nan 8.230 nan 0.000 0.432 527 A N -0.062 122.744 122.820 -0.024 0.000 1.883 527 A HA -0.240 4.080 4.320 0.000 0.000 0.217 527 A C 2.363 179.929 177.584 -0.029 0.000 1.186 527 A CA 2.015 54.030 52.037 -0.036 0.000 0.624 527 A CB -0.601 18.367 19.000 -0.053 0.000 0.822 527 A HN 0.553 nan 8.150 nan 0.000 0.444 528 R N -1.443 119.043 120.500 -0.023 0.000 2.092 528 R HA -0.080 4.260 4.340 0.000 0.000 0.231 528 R C 2.356 178.658 176.300 0.004 0.000 1.119 528 R CA 1.072 57.171 56.100 -0.002 0.000 0.970 528 R CB -0.426 29.881 30.300 0.010 0.000 0.864 528 R HN 0.293 nan 8.270 nan 0.000 0.440 529 R N 1.713 122.213 120.500 -0.001 0.000 2.083 529 R HA -0.043 4.298 4.340 0.000 0.000 0.237 529 R C 2.127 178.425 176.300 -0.003 0.000 1.137 529 R CA 1.488 57.588 56.100 0.000 0.000 0.951 529 R CB -0.657 29.642 30.300 -0.001 0.000 0.851 529 R HN 0.260 nan 8.270 nan 0.000 0.434 530 I N 0.164 120.728 120.570 -0.010 0.000 2.394 530 I HA -0.210 3.960 4.170 0.000 0.000 0.251 530 I C 2.422 178.534 176.117 -0.008 0.000 1.136 530 I CA 1.001 62.293 61.300 -0.014 0.000 1.425 530 I CB -0.238 37.746 38.000 -0.026 0.000 1.079 530 I HN 0.088 nan 8.210 nan 0.000 0.425 531 R N 0.795 121.292 120.500 -0.005 0.000 2.237 531 R HA -0.049 4.291 4.340 0.000 0.000 0.219 531 R C 1.330 177.637 176.300 0.011 0.000 1.080 531 R CA 0.882 56.984 56.100 0.005 0.000 0.995 531 R CB -0.172 30.136 30.300 0.014 0.000 0.875 531 R HN 0.549 nan 8.270 nan 0.000 0.462 532 G N 0.966 109.771 108.800 0.008 0.000 2.132 532 G HA2 -0.259 3.701 3.960 0.000 0.000 0.228 532 G HA3 -0.259 3.701 3.960 0.000 0.000 0.228 532 G C 0.254 175.162 174.900 0.013 0.000 1.000 532 G CA 0.278 45.383 45.100 0.008 0.000 0.693 532 G HN 0.436 nan 8.290 nan 0.000 0.515 533 E N -0.305 119.907 120.200 0.021 0.000 2.479 533 E HA 0.188 4.538 4.350 0.000 0.000 0.193 533 E C 0.939 177.549 176.600 0.018 0.000 1.049 533 E CA 0.130 56.545 56.400 0.026 0.000 0.870 533 E CB 0.207 29.939 29.700 0.054 0.000 0.944 533 E HN 0.668 nan 8.360 nan 0.000 0.492 534 R N 0.243 120.751 120.500 0.013 0.000 1.523 534 R HA -0.166 4.174 4.340 0.000 0.000 0.408 534 R C -0.360 175.946 176.300 0.011 0.000 1.263 534 R CA 0.110 56.215 56.100 0.010 0.000 0.934 534 R CB -1.875 28.430 30.300 0.008 0.000 2.954 534 R HN 0.201 nan 8.270 nan 0.000 0.496 535 A N 0.000 122.825 122.820 0.009 0.000 2.254 535 A HA 0.000 4.320 4.320 0.000 0.000 0.244 535 A CA 0.000 52.042 52.037 0.008 0.000 0.836 535 A CB 0.000 19.005 19.000 0.009 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486