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 3dgp_1_A DATA FIRST_RESID 447 DATA SEQUENCE ELDRVITYEG SLYSDFETSQ EYNLLSKYAQ DIGVLLWKDD KKKKFFISKE DATA SEQUENCE GNSQVLDFAK RK 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 447 E HA 0.000 nan 4.350 nan 0.000 0.291 447 E C 0.000 176.594 176.600 -0.009 0.000 1.382 447 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 447 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 448 L N 3.026 124.242 121.223 -0.012 0.000 2.109 448 L HA 0.114 4.455 4.340 0.001 0.000 0.207 448 L C 1.065 177.923 176.870 -0.020 0.000 1.086 448 L CA 1.847 56.678 54.840 -0.016 0.000 0.760 448 L CB -0.092 41.958 42.059 -0.016 0.000 0.910 448 L HN 0.697 nan 8.230 nan 0.000 0.437 449 D N -0.293 120.097 120.400 -0.016 0.000 2.311 449 D HA -0.152 4.488 4.640 0.001 0.000 0.212 449 D C 1.829 178.117 176.300 -0.021 0.000 0.972 449 D CA 0.912 54.902 54.000 -0.018 0.000 0.887 449 D CB 0.015 40.807 40.800 -0.013 0.000 0.915 449 D HN 0.372 nan 8.370 nan 0.000 0.497 450 R N -0.383 120.106 120.500 -0.018 0.000 2.362 450 R HA 0.158 4.499 4.340 0.001 0.000 0.227 450 R C -0.066 176.219 176.300 -0.026 0.000 0.905 450 R CA -0.140 55.950 56.100 -0.017 0.000 1.067 450 R CB 1.049 31.346 30.300 -0.005 0.000 1.078 450 R HN -0.058 nan 8.270 nan 0.000 0.516 451 V N 2.979 122.872 119.914 -0.036 0.000 2.479 451 V HA 0.070 4.191 4.120 0.001 0.000 0.281 451 V C 0.260 176.303 176.094 -0.086 0.000 1.031 451 V CA 0.503 62.772 62.300 -0.051 0.000 1.038 451 V CB 0.847 32.642 31.823 -0.048 0.000 0.981 451 V HN 0.120 nan 8.190 nan 0.000 0.478 452 I N 4.803 125.302 120.570 -0.120 0.000 2.545 452 I HA 0.541 4.711 4.170 0.001 0.000 0.292 452 I C 0.192 176.112 176.117 -0.327 0.000 1.040 452 I CA -0.166 60.984 61.300 -0.248 0.000 1.068 452 I CB 2.343 40.170 38.000 -0.289 0.000 1.251 452 I HN 0.741 nan 8.210 nan 0.000 0.424 453 T N 2.629 116.944 114.554 -0.398 0.000 2.908 453 T HA 0.798 5.149 4.350 0.001 0.000 0.290 453 T C -1.232 173.246 174.700 -0.370 0.000 1.034 453 T CA -0.625 61.303 62.100 -0.286 0.000 1.010 453 T CB 2.011 70.805 68.868 -0.122 0.000 1.068 453 T HN 0.307 nan 8.240 nan 0.000 0.481 454 Y N -0.550 119.741 120.300 -0.015 0.000 2.470 454 Y HA 0.480 5.031 4.550 0.001 0.000 0.341 454 Y C 0.040 176.040 175.900 0.166 0.000 1.021 454 Y CA -1.201 56.947 58.100 0.079 0.000 1.025 454 Y CB 1.666 40.204 38.460 0.130 0.000 1.266 454 Y HN 0.695 nan 8.280 nan 0.000 0.448 455 E N 1.368 121.776 120.200 0.347 0.000 2.343 455 E HA 0.661 5.012 4.350 0.001 0.000 0.269 455 E C 0.242 177.088 176.600 0.409 0.000 1.047 455 E CA -0.201 56.398 56.400 0.332 0.000 0.874 455 E CB 1.383 31.198 29.700 0.193 0.000 1.033 455 E HN 0.897 nan 8.360 nan 0.000 0.409 456 G N 0.734 109.743 108.800 0.349 0.000 2.404 456 G HA2 0.210 4.171 3.960 0.001 0.000 0.253 456 G HA3 0.210 4.171 3.960 0.001 0.000 0.253 456 G C -1.274 173.426 174.900 -0.334 0.000 1.253 456 G CA -0.708 44.367 45.100 -0.042 0.000 0.917 456 G HN 0.376 nan 8.290 nan 0.000 0.480 457 S N -0.602 114.616 115.700 -0.804 0.000 2.557 457 S HA 0.614 5.085 4.470 0.001 0.000 0.291 457 S C -1.118 173.186 174.600 -0.492 0.000 1.116 457 S CA -0.424 57.502 58.200 -0.457 0.000 0.992 457 S CB 1.678 64.773 63.200 -0.175 0.000 1.028 457 S HN 0.983 nan 8.310 nan 0.000 0.484 458 L N 4.360 125.510 121.223 -0.121 0.000 2.264 458 L HA 0.556 4.897 4.340 0.001 0.000 0.289 458 L C -1.652 175.238 176.870 0.034 0.000 1.044 458 L CA -0.083 54.871 54.840 0.191 0.000 0.807 458 L CB -0.001 42.253 42.059 0.326 0.000 1.192 458 L HN 0.570 nan 8.230 nan 0.000 0.425 459 Y N 3.752 123.989 120.300 -0.105 0.000 2.323 459 Y HA 0.685 5.236 4.550 0.001 0.000 0.331 459 Y C 0.694 176.483 175.900 -0.185 0.000 1.092 459 Y CA 0.002 57.933 58.100 -0.281 0.000 1.150 459 Y CB 1.712 39.779 38.460 -0.655 0.000 1.200 459 Y HN 0.776 nan 8.280 nan 0.000 0.472 460 S N -0.586 115.013 115.700 -0.168 0.000 2.727 460 S HA 0.526 4.996 4.470 0.001 0.000 0.278 460 S C -0.998 173.392 174.600 -0.350 0.000 1.186 460 S CA -0.821 57.317 58.200 -0.104 0.000 0.836 460 S CB 1.751 64.937 63.200 -0.024 0.000 1.186 460 S HN 0.643 nan 8.310 nan 0.000 0.499 461 D N -0.705 119.606 120.400 -0.148 0.000 2.907 461 D HA -0.108 4.533 4.640 0.001 0.000 0.226 461 D C -1.049 175.150 176.300 -0.168 0.000 1.141 461 D CA 0.833 54.747 54.000 -0.144 0.000 0.779 461 D CB -1.979 38.718 40.800 -0.172 0.000 1.095 461 D HN 0.406 nan 8.370 nan 0.000 0.430 462 F N 0.677 120.645 119.950 0.031 0.000 2.495 462 F HA 0.182 4.710 4.527 0.001 0.000 0.365 462 F C 1.961 177.790 175.800 0.048 0.000 1.090 462 F CA 0.056 58.098 58.000 0.071 0.000 1.235 462 F CB 0.728 39.812 39.000 0.141 0.000 1.119 462 F HN -0.073 nan 8.300 nan 0.000 0.562 463 E N 0.761 121.096 120.200 0.225 0.000 2.152 463 E HA -0.082 4.269 4.350 0.001 0.000 0.192 463 E C 0.359 177.042 176.600 0.138 0.000 0.983 463 E CA 1.060 57.541 56.400 0.136 0.000 0.818 463 E CB 0.300 30.061 29.700 0.101 0.000 0.758 463 E HN 0.694 nan 8.360 nan 0.000 0.467 464 T N -3.507 111.158 114.554 0.184 0.000 2.906 464 T HA 0.261 4.612 4.350 0.001 0.000 0.295 464 T C 0.636 175.425 174.700 0.149 0.000 1.061 464 T CA -0.299 61.882 62.100 0.135 0.000 1.000 464 T CB 1.421 70.352 68.868 0.106 0.000 1.103 464 T HN -0.112 nan 8.240 nan 0.000 0.486 465 S N 0.431 116.195 115.700 0.107 0.000 2.382 465 S HA -0.179 4.292 4.470 0.001 0.000 0.228 465 S C 1.806 176.477 174.600 0.119 0.000 1.027 465 S CA 1.900 60.173 58.200 0.121 0.000 0.991 465 S CB -0.608 62.640 63.200 0.080 0.000 0.823 465 S HN 0.764 nan 8.310 nan 0.000 0.469 466 Q N 1.025 120.873 119.800 0.081 0.000 2.079 466 Q HA -0.032 4.308 4.340 0.001 0.000 0.200 466 Q C 2.211 178.239 176.000 0.048 0.000 0.974 466 Q CA 1.722 57.556 55.803 0.051 0.000 0.840 466 Q CB -0.347 28.418 28.738 0.045 0.000 0.898 466 Q HN 0.696 nan 8.270 nan 0.000 0.430 467 E N -0.338 119.918 120.200 0.094 0.000 2.051 467 E HA -0.254 4.096 4.350 0.001 0.000 0.192 467 E C 1.878 178.472 176.600 -0.011 0.000 0.991 467 E CA 1.148 57.626 56.400 0.131 0.000 0.799 467 E CB -0.192 29.670 29.700 0.270 0.000 0.748 467 E HN 0.471 nan 8.360 nan 0.000 0.449 468 Y N 1.911 122.016 120.300 -0.324 0.000 2.128 468 Y HA -0.226 4.325 4.550 0.001 0.000 0.284 468 Y C 1.946 177.634 175.900 -0.353 0.000 1.154 468 Y CA 2.178 59.784 58.100 -0.824 0.000 1.149 468 Y CB -0.457 37.632 38.460 -0.618 0.000 0.976 468 Y HN 0.063 nan 8.280 nan 0.000 0.505 469 N N 0.338 118.797 118.700 -0.402 0.000 2.270 469 N HA -0.136 4.604 4.740 0.001 0.000 0.181 469 N C 1.840 177.164 175.510 -0.310 0.000 1.016 469 N CA 1.191 53.970 53.050 -0.452 0.000 0.870 469 N CB -0.299 38.081 38.487 -0.177 0.000 0.979 469 N HN 0.403 nan 8.380 nan 0.000 0.431 470 L N 1.671 122.801 121.223 -0.155 0.000 1.994 470 L HA -0.079 4.262 4.340 0.001 0.000 0.208 470 L C 2.045 178.892 176.870 -0.037 0.000 1.071 470 L CA 1.481 56.301 54.840 -0.032 0.000 0.745 470 L CB -0.761 41.344 42.059 0.076 0.000 0.892 470 L HN 0.089 nan 8.230 nan 0.000 0.431 471 L N -1.331 119.864 121.223 -0.047 0.000 2.109 471 L HA -0.137 4.203 4.340 0.001 0.000 0.207 471 L C 2.686 179.287 176.870 -0.448 0.000 1.086 471 L CA 1.299 56.126 54.840 -0.021 0.000 0.760 471 L CB -0.829 41.401 42.059 0.285 0.000 0.910 471 L HN 0.407 nan 8.230 nan 0.000 0.437 472 S N 0.391 115.657 115.700 -0.722 0.000 2.359 472 S HA -0.258 4.213 4.470 0.001 0.000 0.224 472 S C 2.076 176.298 174.600 -0.630 0.000 1.035 472 S CA 1.908 59.502 58.200 -1.010 0.000 1.018 472 S CB -0.038 62.571 63.200 -0.985 0.000 0.876 472 S HN 0.208 nan 8.310 nan 0.000 0.448 473 K N 0.297 120.437 120.400 -0.433 0.000 2.026 473 K HA -0.095 4.226 4.320 0.001 0.000 0.208 473 K C 1.940 178.348 176.600 -0.320 0.000 1.048 473 K CA 1.819 57.918 56.287 -0.312 0.000 0.929 473 K CB -1.135 31.241 32.500 -0.207 0.000 0.713 473 K HN 0.572 nan 8.250 nan 0.000 0.439 474 Y N 0.533 120.559 120.300 -0.456 0.000 2.128 474 Y HA -0.193 4.357 4.550 0.001 0.000 0.284 474 Y C 1.933 177.533 175.900 -0.500 0.000 1.154 474 Y CA 2.046 59.787 58.100 -0.599 0.000 1.149 474 Y CB -0.823 36.991 38.460 -1.077 0.000 0.976 474 Y HN 0.117 nan 8.280 nan 0.000 0.505 475 A N 0.146 122.625 122.820 -0.568 0.000 1.940 475 A HA -0.268 4.052 4.320 0.001 0.000 0.219 475 A C 2.128 179.418 177.584 -0.491 0.000 1.176 475 A CA 2.032 53.726 52.037 -0.572 0.000 0.631 475 A CB -0.754 17.881 19.000 -0.609 0.000 0.814 475 A HN 0.701 nan 8.150 nan 0.000 0.446 476 Q N -0.651 118.884 119.800 -0.442 0.000 2.079 476 Q HA -0.169 4.171 4.340 0.001 0.000 0.200 476 Q C 1.516 177.330 176.000 -0.311 0.000 0.974 476 Q CA 1.352 56.959 55.803 -0.328 0.000 0.840 476 Q CB -0.217 28.349 28.738 -0.286 0.000 0.898 476 Q HN 0.581 nan 8.270 nan 0.000 0.430 477 D N 0.859 121.039 120.400 -0.368 0.000 2.123 477 D HA -0.156 4.485 4.640 0.001 0.000 0.196 477 D C 1.742 177.830 176.300 -0.354 0.000 0.992 477 D CA 1.155 54.956 54.000 -0.332 0.000 0.833 477 D CB -0.106 40.481 40.800 -0.354 0.000 0.954 477 D HN 0.454 nan 8.370 nan 0.000 0.455 478 I N -3.854 116.412 120.570 -0.507 0.000 3.793 478 I HA 0.347 4.518 4.170 0.001 0.000 0.315 478 I C 1.092 177.046 176.117 -0.272 0.000 1.275 478 I CA 0.335 61.386 61.300 -0.415 0.000 1.214 478 I CB 0.037 37.701 38.000 -0.560 0.000 1.018 478 I HN -0.020 nan 8.210 nan 0.000 0.439 479 G N 2.231 110.881 108.800 -0.251 0.000 2.198 479 G HA2 -0.249 3.712 3.960 0.001 0.000 0.257 479 G HA3 -0.249 3.712 3.960 0.001 0.000 0.257 479 G C 0.560 175.381 174.900 -0.133 0.000 1.042 479 G CA 0.422 45.424 45.100 -0.163 0.000 0.791 479 G HN 0.973 nan 8.290 nan 0.000 0.502 480 V N -2.839 116.972 119.914 -0.171 0.000 3.477 480 V HA 0.661 4.782 4.120 0.001 0.000 0.297 480 V C 0.851 176.882 176.094 -0.104 0.000 1.433 480 V CA 0.381 62.613 62.300 -0.114 0.000 1.052 480 V CB 0.496 32.255 31.823 -0.106 0.000 0.895 480 V HN 0.582 nan 8.190 nan 0.000 0.438 481 L N 1.314 122.445 121.223 -0.154 0.000 2.281 481 L HA 0.470 4.811 4.340 0.001 0.000 0.285 481 L C 0.744 177.587 176.870 -0.045 0.000 1.074 481 L CA -0.089 54.674 54.840 -0.128 0.000 0.817 481 L CB 1.266 43.164 42.059 -0.269 0.000 1.168 481 L HN 0.199 nan 8.230 nan 0.000 0.434 482 L N 4.731 125.992 121.223 0.063 0.000 2.515 482 L HA 0.261 4.602 4.340 0.001 0.000 0.223 482 L C -0.415 176.538 176.870 0.139 0.000 1.079 482 L CA -0.149 54.684 54.840 -0.011 0.000 0.857 482 L CB 0.166 42.129 42.059 -0.160 0.000 1.050 482 L HN 0.651 nan 8.230 nan 0.000 0.476 483 W N 1.441 122.770 121.300 0.048 0.000 3.464 483 W HA 0.408 5.068 4.660 0.001 0.000 0.292 483 W C -1.752 174.879 176.519 0.186 0.000 1.262 483 W CA -1.179 56.216 57.345 0.083 0.000 1.202 483 W CB 1.001 30.499 29.460 0.063 0.000 1.334 483 W HN -0.129 nan 8.180 nan 0.000 0.561 484 K N 3.062 122.850 120.400 -1.021 0.000 2.555 484 K HA 0.640 4.961 4.320 0.001 0.000 0.279 484 K C -2.101 173.723 176.600 -1.293 0.000 0.986 484 K CA -0.923 54.781 56.287 -0.971 0.000 0.880 484 K CB 2.371 34.737 32.500 -0.222 0.000 1.474 484 K HN 0.230 nan 8.250 nan 0.000 0.433 485 D N 0.939 120.870 120.400 -0.782 0.000 2.386 485 D HA 0.199 4.840 4.640 0.001 0.000 0.247 485 D C -0.447 175.752 176.300 -0.168 0.000 1.336 485 D CA -0.334 53.434 54.000 -0.387 0.000 0.976 485 D CB 1.505 42.185 40.800 -0.200 0.000 1.257 485 D HN 0.564 nan 8.370 nan 0.000 0.570 486 D N 2.219 122.581 120.400 -0.063 0.000 2.149 486 D HA -0.147 4.494 4.640 0.001 0.000 0.198 486 D C 1.479 177.672 176.300 -0.178 0.000 0.990 486 D CA 0.965 54.932 54.000 -0.055 0.000 0.839 486 D CB 0.361 41.202 40.800 0.068 0.000 0.948 486 D HN 0.480 nan 8.370 nan 0.000 0.460 487 K N 0.174 120.517 120.400 -0.095 0.000 2.283 487 K HA -0.034 4.287 4.320 0.001 0.000 0.202 487 K C 1.599 178.153 176.600 -0.076 0.000 1.048 487 K CA 0.713 56.962 56.287 -0.065 0.000 0.948 487 K CB 0.190 32.680 32.500 -0.017 0.000 0.742 487 K HN 0.104 nan 8.250 nan 0.000 0.458 488 K N 0.202 120.544 120.400 -0.096 0.000 2.355 488 K HA 0.097 4.418 4.320 0.001 0.000 0.198 488 K C -0.366 176.146 176.600 -0.147 0.000 1.039 488 K CA -0.025 56.229 56.287 -0.055 0.000 1.075 488 K CB 0.608 33.145 32.500 0.061 0.000 0.870 488 K HN -0.061 nan 8.250 nan 0.000 0.540 489 K N 1.767 121.900 120.400 -0.445 0.000 3.257 489 K HA -0.212 4.109 4.320 0.001 0.000 0.270 489 K C -1.077 175.377 176.600 -0.245 0.000 0.984 489 K CA 0.893 56.638 56.287 -0.904 0.000 0.739 489 K CB -1.174 31.024 32.500 -0.505 0.000 1.351 489 K HN 0.170 nan 8.250 nan 0.000 0.463 490 K N 0.396 120.766 120.400 -0.051 0.000 2.435 490 K HA 0.697 5.018 4.320 0.001 0.000 0.251 490 K C -0.496 176.347 176.600 0.405 0.000 0.954 490 K CA -0.959 55.491 56.287 0.272 0.000 0.820 490 K CB 1.393 34.133 32.500 0.400 0.000 1.292 490 K HN 0.112 nan 8.250 nan 0.000 0.436 491 F N -1.007 119.277 119.950 0.556 0.000 2.686 491 F HA 0.638 5.165 4.527 0.001 0.000 0.311 491 F C -1.681 174.499 175.800 0.633 0.000 1.128 491 F CA -1.461 56.806 58.000 0.445 0.000 0.946 491 F CB 0.886 39.988 39.000 0.170 0.000 1.336 491 F HN 0.382 nan 8.300 nan 0.000 0.457 492 F N 3.176 123.595 119.950 0.782 0.000 2.493 492 F HA 0.767 5.295 4.527 0.002 0.000 0.329 492 F C -1.445 174.593 175.800 0.396 0.000 1.126 492 F CA -1.022 57.308 58.000 0.550 0.000 0.937 492 F CB 1.151 40.401 39.000 0.417 0.000 1.146 492 F HN 0.373 nan 8.300 nan 0.000 0.442 493 I N 4.392 124.945 120.570 -0.027 0.000 2.493 493 I HA 0.276 4.447 4.170 0.001 0.000 0.298 493 I C 0.122 176.169 176.117 -0.115 0.000 0.998 493 I CA -0.664 60.635 61.300 -0.003 0.000 1.137 493 I CB 1.710 39.754 38.000 0.074 0.000 1.310 493 I HN 0.666 nan 8.210 nan 0.000 0.445 494 S N 4.780 120.497 115.700 0.028 0.000 2.568 494 S HA 0.056 4.527 4.470 0.001 0.000 0.282 494 S C 1.144 175.776 174.600 0.054 0.000 1.338 494 S CA -0.300 57.954 58.200 0.090 0.000 1.045 494 S CB 1.057 64.315 63.200 0.097 0.000 0.873 494 S HN 0.745 nan 8.310 nan 0.000 0.516 495 K N 1.245 121.699 120.400 0.090 0.000 2.113 495 K HA -0.225 4.096 4.320 0.001 0.000 0.208 495 K C 2.078 178.716 176.600 0.064 0.000 1.047 495 K CA 1.887 58.216 56.287 0.070 0.000 0.928 495 K CB -0.270 32.286 32.500 0.093 0.000 0.716 495 K HN 0.863 nan 8.250 nan 0.000 0.446 496 E N -0.995 119.246 120.200 0.068 0.000 2.110 496 E HA -0.137 4.214 4.350 0.001 0.000 0.193 496 E C 1.605 178.232 176.600 0.045 0.000 0.988 496 E CA 1.252 57.685 56.400 0.054 0.000 0.804 496 E CB -0.069 29.662 29.700 0.052 0.000 0.745 496 E HN 0.527 nan 8.360 nan 0.000 0.458 497 G N -0.104 108.719 108.800 0.039 0.000 2.939 497 G HA2 -0.148 3.813 3.960 0.001 0.000 0.210 497 G HA3 -0.148 3.813 3.960 0.001 0.000 0.210 497 G C 1.236 176.173 174.900 0.061 0.000 1.160 497 G CA 0.177 45.292 45.100 0.026 0.000 0.770 497 G HN 0.163 nan 8.290 nan 0.000 0.543 498 N N 1.895 120.645 118.700 0.082 0.000 2.084 498 N HA -0.184 4.557 4.740 0.001 0.000 0.190 498 N C 2.530 178.136 175.510 0.159 0.000 1.030 498 N CA 2.033 55.167 53.050 0.141 0.000 0.849 498 N CB -0.161 38.398 38.487 0.120 0.000 1.012 498 N HN 0.257 nan 8.380 nan 0.000 0.423 499 S N -0.430 115.339 115.700 0.115 0.000 2.382 499 S HA -0.196 4.275 4.470 0.001 0.000 0.228 499 S C 1.833 176.515 174.600 0.137 0.000 1.027 499 S CA 1.064 59.332 58.200 0.113 0.000 0.991 499 S CB -0.543 62.705 63.200 0.080 0.000 0.823 499 S HN 0.454 nan 8.310 nan 0.000 0.469 500 Q N 0.421 120.308 119.800 0.145 0.000 2.123 500 Q HA 0.029 4.370 4.340 0.001 0.000 0.199 500 Q C 2.383 178.560 176.000 0.296 0.000 0.966 500 Q CA 1.437 57.359 55.803 0.198 0.000 0.845 500 Q CB -0.356 28.489 28.738 0.179 0.000 0.907 500 Q HN 0.517 nan 8.270 nan 0.000 0.439 501 V N 1.064 121.141 119.914 0.273 0.000 2.358 501 V HA -0.234 3.886 4.120 0.001 0.000 0.246 501 V C 2.160 178.433 176.094 0.299 0.000 1.047 501 V CA 1.399 63.880 62.300 0.300 0.000 1.035 501 V CB -0.465 31.446 31.823 0.148 0.000 0.658 501 V HN 0.341 nan 8.190 nan 0.000 0.452 502 L N -0.165 121.228 121.223 0.284 0.000 2.017 502 L HA -0.202 4.138 4.340 0.001 0.000 0.208 502 L C 2.415 179.384 176.870 0.164 0.000 1.073 502 L CA 1.683 56.669 54.840 0.243 0.000 0.745 502 L CB -0.770 41.402 42.059 0.188 0.000 0.894 502 L HN 0.339 nan 8.230 nan 0.000 0.432 503 D N -0.384 120.103 120.400 0.145 0.000 2.144 503 D HA -0.222 4.419 4.640 0.001 0.000 0.199 503 D C 1.895 178.228 176.300 0.056 0.000 0.984 503 D CA 1.226 55.281 54.000 0.092 0.000 0.834 503 D CB -0.209 40.649 40.800 0.097 0.000 0.955 503 D HN 0.222 nan 8.370 nan 0.000 0.465 504 F N 1.468 121.354 119.950 -0.107 0.000 2.146 504 F HA -0.071 4.456 4.527 0.001 0.000 0.298 504 F C 2.203 177.903 175.800 -0.166 0.000 1.096 504 F CA 1.314 59.138 58.000 -0.294 0.000 1.275 504 F CB -0.149 38.368 39.000 -0.805 0.000 1.008 504 F HN -0.069 nan 8.300 nan 0.000 0.480 505 A N 0.374 123.238 122.820 0.072 0.000 1.908 505 A HA -0.229 4.092 4.320 0.001 0.000 0.218 505 A C 2.136 179.694 177.584 -0.043 0.000 1.181 505 A CA 1.918 53.991 52.037 0.059 0.000 0.627 505 A CB -0.688 18.442 19.000 0.217 0.000 0.818 505 A HN 0.468 nan 8.150 nan 0.000 0.445 506 K N -0.903 119.481 120.400 -0.027 0.000 2.486 506 K HA 0.040 4.360 4.320 0.001 0.000 0.194 506 K C 1.702 178.246 176.600 -0.093 0.000 1.033 506 K CA 0.624 56.887 56.287 -0.039 0.000 1.004 506 K CB 0.044 32.541 32.500 -0.006 0.000 0.798 506 K HN 0.409 nan 8.250 nan 0.000 0.495 507 R N 0.978 121.370 120.500 -0.180 0.000 2.307 507 R HA 0.050 4.391 4.340 0.001 0.000 0.200 507 R C -0.146 175.971 176.300 -0.305 0.000 0.893 507 R CA 0.023 55.991 56.100 -0.219 0.000 1.042 507 R CB 0.043 30.204 30.300 -0.232 0.000 1.059 507 R HN 0.134 nan 8.270 nan 0.000 0.530 508 K N 0.000 120.152 120.400 -0.413 0.000 0.000 508 K HA 0.000 4.321 4.320 0.001 0.000 0.000 508 K CA 0.000 56.021 56.287 -0.443 0.000 0.000 508 K CB 0.000 32.380 32.500 -0.199 0.000 0.000 508 K HN 0.000 nan 8.250 nan 0.000 0.000