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 2vjf_1_D DATA FIRST_RESID 428 DATA SEQUENCE EDCQNLLKPC SLCEKRPRDG NIIHGRTGHL VTCFHCARRL KKAGASCPIC DATA SEQUENCE KKEIQLVIKV FIA 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 428 E HA 0.000 nan 4.350 nan 0.000 0.291 428 E C 0.000 176.607 176.600 0.012 0.000 1.382 428 E CA 0.000 56.406 56.400 0.010 0.000 0.976 428 E CB 0.000 29.705 29.700 0.009 0.000 0.812 429 D N 0.943 121.352 120.400 0.015 0.000 2.483 429 D HA 0.226 4.867 4.640 0.001 0.000 0.281 429 D C 0.644 176.953 176.300 0.015 0.000 1.174 429 D CA -0.437 53.572 54.000 0.015 0.000 0.938 429 D CB -0.197 40.614 40.800 0.018 0.000 1.002 429 D HN -0.033 nan 8.370 nan 0.000 0.501 430 C N 0.741 120.048 119.300 0.012 0.000 2.472 430 C HA -0.109 4.352 4.460 0.001 0.000 0.278 430 C C 2.371 177.368 174.990 0.011 0.000 1.447 430 C CA 0.436 59.461 59.018 0.011 0.000 1.773 430 C CB -1.174 26.571 27.740 0.009 0.000 1.793 430 C HN 0.666 nan 8.230 nan 0.000 0.544 431 Q N 1.701 121.508 119.800 0.011 0.000 2.369 431 Q HA -0.124 4.217 4.340 0.001 0.000 0.206 431 Q C 1.322 177.328 176.000 0.011 0.000 0.963 431 Q CA 1.547 57.356 55.803 0.010 0.000 0.894 431 Q CB -0.719 28.024 28.738 0.009 0.000 0.965 431 Q HN 0.731 nan 8.270 nan 0.000 0.475 432 N N 1.060 119.768 118.700 0.014 0.000 2.223 432 N HA -0.076 4.665 4.740 0.001 0.000 0.185 432 N C 1.473 176.991 175.510 0.014 0.000 1.016 432 N CA 1.076 54.136 53.050 0.016 0.000 0.863 432 N CB -0.096 38.404 38.487 0.022 0.000 0.983 432 N HN 0.228 nan 8.380 nan 0.000 0.429 433 L N 0.564 121.795 121.223 0.013 0.000 2.456 433 L HA -0.062 4.278 4.340 0.001 0.000 0.224 433 L C 1.412 178.286 176.870 0.006 0.000 1.148 433 L CA 0.559 55.404 54.840 0.009 0.000 0.825 433 L CB -0.232 41.831 42.059 0.007 0.000 0.937 433 L HN 0.283 nan 8.230 nan 0.000 0.450 434 L N -0.894 120.333 121.223 0.008 0.000 2.567 434 L HA 0.057 4.397 4.340 0.001 0.000 0.225 434 L C 0.844 177.718 176.870 0.006 0.000 1.119 434 L CA 0.181 55.025 54.840 0.007 0.000 0.871 434 L CB -0.118 41.945 42.059 0.007 0.000 1.036 434 L HN 0.141 nan 8.230 nan 0.000 0.459 435 K N 0.590 120.995 120.400 0.008 0.000 2.126 435 K HA 0.316 4.637 4.320 0.001 0.000 0.257 435 K C -2.252 174.352 176.600 0.007 0.000 1.007 435 K CA -1.858 54.433 56.287 0.007 0.000 0.928 435 K CB 0.336 32.841 32.500 0.009 0.000 1.013 435 K HN -0.228 nan 8.250 nan 0.000 0.473 436 P HA -0.028 nan 4.420 nan 0.000 0.272 436 P C -0.296 177.010 177.300 0.011 0.000 1.240 436 P CA -0.659 62.445 63.100 0.007 0.000 0.791 436 P CB 0.410 32.113 31.700 0.005 0.000 0.978 437 C N 2.011 121.319 119.300 0.014 0.000 2.378 437 C HA -0.029 4.432 4.460 0.001 0.000 0.395 437 C C 2.176 177.176 174.990 0.016 0.000 1.476 437 C CA 0.989 60.019 59.018 0.020 0.000 1.541 437 C CB -1.449 26.308 27.740 0.029 0.000 2.524 437 C HN 0.703 nan 8.230 nan 0.000 0.595 438 S N 4.591 120.301 115.700 0.016 0.000 2.507 438 S HA -0.079 4.391 4.470 0.001 0.000 0.235 438 S C 1.352 175.959 174.600 0.011 0.000 0.988 438 S CA 1.101 59.308 58.200 0.011 0.000 0.944 438 S CB -0.280 62.925 63.200 0.009 0.000 0.762 438 S HN 0.853 nan 8.310 nan 0.000 0.526 439 L N 0.849 122.081 121.223 0.016 0.000 2.194 439 L HA 0.064 4.404 4.340 0.001 0.000 0.197 439 L C 3.002 179.884 176.870 0.020 0.000 1.106 439 L CA 1.132 55.982 54.840 0.017 0.000 0.785 439 L CB -0.765 41.307 42.059 0.021 0.000 0.960 439 L HN 0.621 nan 8.230 nan 0.000 0.465 440 C N -1.505 117.812 119.300 0.028 0.000 2.563 440 C HA 0.151 4.611 4.460 0.001 0.000 0.268 440 C C 1.168 176.163 174.990 0.009 0.000 1.365 440 C CA -0.387 58.644 59.018 0.022 0.000 1.754 440 C CB -0.659 27.098 27.740 0.029 0.000 1.932 440 C HN 0.681 nan 8.230 nan 0.000 0.536 441 E N 1.199 121.405 120.200 0.010 0.000 2.722 441 E HA -0.283 4.068 4.350 0.001 0.000 0.265 441 E C 0.754 177.354 176.600 0.000 0.000 1.081 441 E CA 1.128 57.531 56.400 0.005 0.000 0.781 441 E CB -1.329 28.374 29.700 0.004 0.000 1.372 441 E HN 0.991 nan 8.360 nan 0.000 0.423 442 K N -0.673 119.726 120.400 -0.002 0.000 2.585 442 K HA 0.265 4.585 4.320 0.001 0.000 0.210 442 K C 0.314 176.908 176.600 -0.011 0.000 1.294 442 K CA -0.370 55.911 56.287 -0.010 0.000 1.025 442 K CB 0.956 33.444 32.500 -0.019 0.000 1.076 442 K HN -0.070 nan 8.250 nan 0.000 0.613 443 R N 1.254 121.753 120.500 -0.003 0.000 2.837 443 R HA 0.460 4.800 4.340 0.001 0.000 0.271 443 R C -2.939 173.365 176.300 0.007 0.000 0.993 443 R CA -2.186 53.915 56.100 0.002 0.000 0.931 443 R CB 1.704 32.009 30.300 0.009 0.000 1.206 443 R HN -0.068 nan 8.270 nan 0.000 0.474 444 P HA 0.090 nan 4.420 nan 0.000 0.272 444 P C -0.796 176.505 177.300 0.001 0.000 1.223 444 P CA -0.239 62.859 63.100 -0.003 0.000 0.784 444 P CB 0.507 32.196 31.700 -0.018 0.000 0.923 445 R N 2.220 122.720 120.500 -0.000 0.000 3.688 445 R HA 0.043 4.384 4.340 0.001 0.000 0.194 445 R C -0.034 176.257 176.300 -0.014 0.000 1.677 445 R CA 0.274 56.377 56.100 0.005 0.000 1.351 445 R CB -0.716 29.590 30.300 0.010 0.000 1.338 445 R HN 0.519 nan 8.270 nan 0.000 0.731 446 D N -0.482 119.904 120.400 -0.023 0.000 2.501 446 D HA 0.036 4.676 4.640 0.001 0.000 0.224 446 D C 0.499 176.783 176.300 -0.027 0.000 1.202 446 D CA -0.306 53.643 54.000 -0.086 0.000 0.829 446 D CB 0.702 41.380 40.800 -0.204 0.000 1.023 446 D HN 0.237 nan 8.370 nan 0.000 0.499 447 G N 0.480 109.322 108.800 0.070 0.000 2.547 447 G HA2 0.240 4.201 3.960 0.001 0.000 0.327 447 G HA3 0.240 4.201 3.960 0.001 0.000 0.327 447 G C -0.623 174.329 174.900 0.087 0.000 1.118 447 G CA -0.671 44.528 45.100 0.165 0.000 1.022 447 G HN 0.013 nan 8.290 nan 0.000 0.464 448 N N 2.392 121.134 118.700 0.070 0.000 2.422 448 N HA 0.203 4.944 4.740 0.001 0.000 0.264 448 N C -0.048 175.462 175.510 0.000 0.000 1.063 448 N CA -0.450 52.610 53.050 0.017 0.000 0.959 448 N CB 0.782 39.262 38.487 -0.012 0.000 1.087 448 N HN 0.319 nan 8.380 nan 0.000 0.483 449 I N 5.055 125.608 120.570 -0.029 0.000 2.291 449 I HA 0.236 4.406 4.170 0.001 0.000 0.292 449 I C 0.133 176.081 176.117 -0.281 0.000 1.064 449 I CA -0.324 60.931 61.300 -0.075 0.000 1.269 449 I CB 0.409 38.410 38.000 0.002 0.000 1.418 449 I HN 0.328 nan 8.210 nan 0.000 0.485 450 I N 6.979 127.401 120.570 -0.247 0.000 2.359 450 I HA 0.265 4.435 4.170 0.001 0.000 0.294 450 I C -0.736 175.223 176.117 -0.264 0.000 0.987 450 I CA -0.599 60.506 61.300 -0.325 0.000 1.225 450 I CB 0.914 38.836 38.000 -0.130 0.000 1.366 450 I HN 0.562 nan 8.210 nan 0.000 0.466 451 H N 3.957 123.043 119.070 0.026 0.000 3.172 451 H HA 0.682 5.238 4.556 0.001 0.000 0.322 451 H C 0.177 175.514 175.328 0.015 0.000 1.003 451 H CA -0.681 55.382 56.048 0.025 0.000 1.466 451 H CB 0.678 30.463 29.762 0.039 0.000 1.673 451 H HN 0.799 nan 8.280 nan 0.000 0.512 452 G N 2.805 111.686 108.800 0.135 0.000 2.565 452 G HA2 -0.373 3.587 3.960 0.001 0.000 0.295 452 G HA3 -0.373 3.587 3.960 0.001 0.000 0.295 452 G C 0.865 175.801 174.900 0.060 0.000 1.165 452 G CA 0.305 45.457 45.100 0.087 0.000 0.977 452 G HN 0.668 nan 8.290 nan 0.000 0.546 453 R N 1.341 121.877 120.500 0.059 0.000 2.334 453 R HA 0.325 4.666 4.340 0.001 0.000 0.216 453 R C 0.938 177.254 176.300 0.027 0.000 0.905 453 R CA 0.946 57.065 56.100 0.032 0.000 1.064 453 R CB 0.381 30.695 30.300 0.023 0.000 1.046 453 R HN 0.773 nan 8.270 nan 0.000 0.508 454 T N -2.588 112.008 114.554 0.069 0.000 2.930 454 T HA 0.767 5.117 4.350 0.001 0.000 0.290 454 T C 0.108 174.749 174.700 -0.098 0.000 1.052 454 T CA -0.893 61.231 62.100 0.041 0.000 1.017 454 T CB 2.559 71.491 68.868 0.106 0.000 1.137 454 T HN 0.086 nan 8.240 nan 0.000 0.511 455 G N -0.144 108.545 108.800 -0.185 0.000 2.706 455 G HA2 0.601 4.561 3.960 0.001 0.000 0.297 455 G HA3 0.601 4.561 3.960 0.001 0.000 0.297 455 G C -2.000 172.736 174.900 -0.274 0.000 1.403 455 G CA -0.781 44.132 45.100 -0.312 0.000 0.954 455 G HN 0.885 nan 8.290 nan 0.000 0.500 456 H N -0.050 118.981 119.070 -0.065 0.000 2.466 456 H HA 0.520 5.077 4.556 0.001 0.000 0.338 456 H C -0.794 174.533 175.328 -0.002 0.000 1.091 456 H CA -0.522 55.542 56.048 0.027 0.000 1.207 456 H CB 2.423 32.245 29.762 0.101 0.000 1.466 456 H HN 0.341 nan 8.280 nan 0.000 0.493 457 L N 5.808 127.101 121.223 0.116 0.000 2.356 457 L HA 0.244 4.585 4.340 0.001 0.000 0.264 457 L C -0.077 176.834 176.870 0.069 0.000 1.029 457 L CA -0.145 54.733 54.840 0.063 0.000 0.897 457 L CB 0.465 42.538 42.059 0.023 0.000 1.256 457 L HN 0.680 nan 8.230 nan 0.000 0.444 458 V N 0.319 120.272 119.914 0.065 0.000 3.392 458 V HA 0.452 4.573 4.120 0.001 0.000 0.285 458 V C 0.327 176.440 176.094 0.033 0.000 1.582 458 V CA 0.713 63.041 62.300 0.047 0.000 1.034 458 V CB 0.183 32.032 31.823 0.044 0.000 0.846 458 V HN 0.624 nan 8.190 nan 0.000 0.431 459 T N -0.617 113.958 114.554 0.035 0.000 2.887 459 T HA 0.647 4.998 4.350 0.001 0.000 0.292 459 T C 0.312 175.039 174.700 0.044 0.000 1.087 459 T CA -0.020 62.099 62.100 0.033 0.000 1.009 459 T CB 1.422 70.305 68.868 0.025 0.000 1.203 459 T HN 0.981 nan 8.240 nan 0.000 0.518 460 C N 0.307 119.640 119.300 0.056 0.000 2.560 460 C HA 0.598 5.059 4.460 0.001 0.000 0.334 460 C C 1.726 176.795 174.990 0.131 0.000 1.404 460 C CA -0.663 58.406 59.018 0.086 0.000 2.410 460 C CB -1.059 26.735 27.740 0.091 0.000 2.268 460 C HN 0.806 nan 8.230 nan 0.000 0.673 461 F N 0.792 120.738 119.950 -0.006 0.000 2.113 461 F HA 0.015 4.543 4.527 0.001 0.000 0.297 461 F C 2.598 178.414 175.800 0.027 0.000 1.103 461 F CA 2.382 60.376 58.000 -0.010 0.000 1.248 461 F CB -1.151 37.828 39.000 -0.036 0.000 0.999 461 F HN 0.925 nan 8.300 nan 0.000 0.475 462 H N -0.703 118.328 119.070 -0.065 0.000 2.289 462 H HA -0.244 4.312 4.556 0.001 0.000 0.294 462 H C 2.344 177.583 175.328 -0.147 0.000 1.095 462 H CA 2.890 58.859 56.048 -0.133 0.000 1.256 462 H CB -0.832 28.915 29.762 -0.025 0.000 1.359 462 H HN 0.350 nan 8.280 nan 0.000 0.487 463 C N 0.560 119.849 119.300 -0.018 0.000 2.446 463 C HA 0.051 4.512 4.460 0.001 0.000 0.277 463 C C 3.157 178.068 174.990 -0.132 0.000 1.275 463 C CA 0.845 59.822 59.018 -0.068 0.000 1.727 463 C CB -1.343 26.424 27.740 0.044 0.000 2.010 463 C HN 0.816 nan 8.230 nan 0.000 0.486 464 A N 0.509 123.259 122.820 -0.117 0.000 1.908 464 A HA -0.213 4.108 4.320 0.001 0.000 0.218 464 A C 2.212 179.677 177.584 -0.200 0.000 1.181 464 A CA 1.586 53.552 52.037 -0.119 0.000 0.627 464 A CB -0.540 18.422 19.000 -0.065 0.000 0.818 464 A HN 0.652 nan 8.150 nan 0.000 0.445 465 R N -1.135 119.154 120.500 -0.352 0.000 2.096 465 R HA -0.058 4.283 4.340 0.001 0.000 0.235 465 R C 2.431 178.567 176.300 -0.273 0.000 1.127 465 R CA 1.158 57.033 56.100 -0.375 0.000 0.968 465 R CB -0.185 29.774 30.300 -0.569 0.000 0.861 465 R HN 0.321 nan 8.270 nan 0.000 0.440 466 R N 0.612 120.930 120.500 -0.302 0.000 2.081 466 R HA -0.086 4.254 4.340 0.001 0.000 0.235 466 R C 2.283 178.496 176.300 -0.145 0.000 1.131 466 R CA 1.141 57.099 56.100 -0.237 0.000 0.960 466 R CB -0.687 29.443 30.300 -0.284 0.000 0.856 466 R HN 0.287 nan 8.270 nan 0.000 0.436 467 L N 0.668 121.817 121.223 -0.123 0.000 2.046 467 L HA -0.181 4.160 4.340 0.001 0.000 0.208 467 L C 2.708 179.538 176.870 -0.067 0.000 1.077 467 L CA 1.480 56.274 54.840 -0.077 0.000 0.747 467 L CB -0.434 41.591 42.059 -0.056 0.000 0.896 467 L HN 0.168 nan 8.230 nan 0.000 0.432 468 K N 0.609 120.960 120.400 -0.081 0.000 2.026 468 K HA -0.252 4.069 4.320 0.001 0.000 0.208 468 K C 2.252 178.816 176.600 -0.060 0.000 1.048 468 K CA 1.542 57.792 56.287 -0.062 0.000 0.929 468 K CB -0.014 32.444 32.500 -0.070 0.000 0.713 468 K HN 0.086 nan 8.250 nan 0.000 0.439 469 K N 0.076 120.427 120.400 -0.082 0.000 2.103 469 K HA -0.141 4.179 4.320 0.001 0.000 0.207 469 K C 1.722 178.290 176.600 -0.052 0.000 1.048 469 K CA 1.410 57.655 56.287 -0.070 0.000 0.930 469 K CB -0.153 32.293 32.500 -0.089 0.000 0.716 469 K HN 0.229 nan 8.250 nan 0.000 0.444 470 A N 0.092 122.879 122.820 -0.054 0.000 2.168 470 A HA 0.114 4.434 4.320 0.001 0.000 0.215 470 A C 1.379 178.945 177.584 -0.029 0.000 1.152 470 A CA 1.044 53.057 52.037 -0.040 0.000 0.716 470 A CB -0.535 18.441 19.000 -0.041 0.000 0.794 470 A HN 0.581 nan 8.150 nan 0.000 0.465 471 G N -1.747 107.036 108.800 -0.028 0.000 2.160 471 G HA2 0.058 4.019 3.960 0.001 0.000 0.251 471 G HA3 0.058 4.019 3.960 0.001 0.000 0.251 471 G C 0.397 175.289 174.900 -0.014 0.000 1.008 471 G CA 0.478 45.567 45.100 -0.018 0.000 0.724 471 G HN 1.576 nan 8.290 nan 0.000 0.514 472 A N 0.054 122.863 122.820 -0.018 0.000 2.407 472 A HA 0.757 5.077 4.320 0.001 0.000 0.248 472 A C 1.105 178.687 177.584 -0.002 0.000 1.082 472 A CA 0.863 52.892 52.037 -0.013 0.000 0.785 472 A CB 0.425 19.414 19.000 -0.019 0.000 1.020 472 A HN 1.982 nan 8.150 nan 0.000 0.489 473 S N 0.776 116.477 115.700 0.002 0.000 2.655 473 S HA 0.295 4.766 4.470 0.001 0.000 0.265 473 S C 0.530 175.146 174.600 0.026 0.000 1.240 473 S CA -0.220 57.990 58.200 0.017 0.000 0.986 473 S CB 0.440 63.644 63.200 0.006 0.000 0.985 473 S HN 1.362 nan 8.310 nan 0.000 0.562 474 C N 2.672 122.010 119.300 0.062 0.000 2.596 474 C HA 0.284 4.744 4.460 0.001 0.000 0.414 474 C C -1.097 173.894 174.990 0.002 0.000 1.396 474 C CA -1.176 57.889 59.018 0.078 0.000 1.698 474 C CB -0.384 27.480 27.740 0.206 0.000 2.572 474 C HN 0.763 nan 8.230 nan 0.000 0.604 475 P HA -0.090 nan 4.420 nan 0.000 0.222 475 P C 1.336 178.583 177.300 -0.088 0.000 1.147 475 P CA 1.342 64.417 63.100 -0.042 0.000 0.790 475 P CB 0.013 31.693 31.700 -0.033 0.000 0.780 476 I N -0.764 119.707 120.570 -0.165 0.000 2.385 476 I HA -0.064 4.106 4.170 0.001 0.000 0.244 476 I C 2.112 178.087 176.117 -0.237 0.000 1.089 476 I CA 1.396 62.522 61.300 -0.289 0.000 1.410 476 I CB -1.530 36.056 38.000 -0.689 0.000 1.117 476 I HN 0.127 nan 8.210 nan 0.000 0.429 477 C N -0.832 118.339 119.300 -0.215 0.000 3.183 477 C HA 0.363 4.824 4.460 0.001 0.000 0.285 477 C C 1.133 176.067 174.990 -0.093 0.000 1.313 477 C CA -0.554 58.388 59.018 -0.128 0.000 1.711 477 C CB -0.007 27.680 27.740 -0.089 0.000 2.135 477 C HN 0.462 nan 8.230 nan 0.000 0.651 478 K N 0.406 120.766 120.400 -0.067 0.000 3.274 478 K HA -0.186 4.135 4.320 0.001 0.000 0.300 478 K C -0.213 176.364 176.600 -0.038 0.000 1.230 478 K CA 1.139 57.401 56.287 -0.041 0.000 0.884 478 K CB -1.800 30.676 32.500 -0.039 0.000 1.242 478 K HN 0.743 nan 8.250 nan 0.000 0.467 479 K N 1.585 121.945 120.400 -0.066 0.000 2.202 479 K HA 0.118 4.438 4.320 0.001 0.000 0.264 479 K C 0.630 177.253 176.600 0.038 0.000 1.010 479 K CA -0.339 55.911 56.287 -0.061 0.000 0.940 479 K CB 0.656 33.015 32.500 -0.235 0.000 0.983 479 K HN 0.162 nan 8.250 nan 0.000 0.475 480 E N 2.592 122.818 120.200 0.043 0.000 2.465 480 E HA -0.062 4.289 4.350 0.001 0.000 0.260 480 E C -0.658 176.007 176.600 0.109 0.000 0.980 480 E CA -0.134 56.301 56.400 0.059 0.000 0.927 480 E CB 0.410 30.134 29.700 0.040 0.000 0.934 480 E HN 0.324 nan 8.360 nan 0.000 0.459 481 I N 5.508 126.128 120.570 0.082 0.000 2.347 481 I HA -0.044 4.126 4.170 0.001 0.000 0.294 481 I C 1.271 177.414 176.117 0.043 0.000 1.090 481 I CA 0.108 61.451 61.300 0.072 0.000 1.314 481 I CB 0.637 38.657 38.000 0.034 0.000 1.423 481 I HN 0.649 nan 8.210 nan 0.000 0.503 482 Q N 4.666 124.494 119.800 0.048 0.000 2.269 482 Q HA 0.136 4.477 4.340 0.001 0.000 0.201 482 Q C -0.192 175.817 176.000 0.016 0.000 0.946 482 Q CA 0.784 56.606 55.803 0.031 0.000 0.877 482 Q CB 0.511 29.272 28.738 0.039 0.000 0.963 482 Q HN 0.588 nan 8.270 nan 0.000 0.472 483 L N -1.030 120.196 121.223 0.005 0.000 2.612 483 L HA 0.403 4.743 4.340 0.001 0.000 0.256 483 L C -1.965 174.910 176.870 0.007 0.000 0.949 483 L CA -0.720 54.126 54.840 0.009 0.000 0.867 483 L CB 2.249 44.315 42.059 0.012 0.000 1.417 483 L HN -0.318 nan 8.230 nan 0.000 0.414 484 V N 5.104 125.042 119.914 0.040 0.000 2.531 484 V HA 0.654 4.774 4.120 0.001 0.000 0.301 484 V C -0.219 176.014 176.094 0.232 0.000 1.034 484 V CA -0.377 61.973 62.300 0.083 0.000 0.865 484 V CB 1.670 33.490 31.823 -0.006 0.000 0.995 484 V HN 0.779 nan 8.190 nan 0.000 0.424 485 I N 0.943 121.649 120.570 0.226 0.000 2.785 485 I HA 0.666 4.837 4.170 0.001 0.000 0.302 485 I C -0.468 175.679 176.117 0.050 0.000 1.069 485 I CA -0.988 60.417 61.300 0.174 0.000 1.045 485 I CB 1.993 40.021 38.000 0.045 0.000 1.236 485 I HN 0.473 nan 8.210 nan 0.000 0.429 486 K N 3.734 123.873 120.400 -0.435 0.000 2.297 486 K HA 0.488 4.809 4.320 0.001 0.000 0.286 486 K C -1.141 175.180 176.600 -0.465 0.000 1.053 486 K CA -0.466 55.394 56.287 -0.712 0.000 0.940 486 K CB 1.293 33.074 32.500 -1.198 0.000 1.019 486 K HN 0.602 nan 8.250 nan 0.000 0.475 487 V N 5.879 125.534 119.914 -0.433 0.000 2.481 487 V HA 0.368 4.488 4.120 0.001 0.000 0.286 487 V C -0.643 175.152 176.094 -0.499 0.000 1.042 487 V CA -0.539 61.585 62.300 -0.293 0.000 0.928 487 V CB 0.768 32.509 31.823 -0.137 0.000 0.986 487 V HN 0.562 nan 8.190 nan 0.000 0.462 488 F N 4.439 124.356 119.950 -0.056 0.000 2.482 488 F HA 0.567 5.095 4.527 0.001 0.000 0.331 488 F C 0.123 175.906 175.800 -0.029 0.000 1.115 488 F CA -0.859 57.114 58.000 -0.044 0.000 0.955 488 F CB 1.449 40.419 39.000 -0.051 0.000 1.136 488 F HN 0.178 nan 8.300 nan 0.000 0.452 489 I N 2.885 123.536 120.570 0.135 0.000 2.519 489 I HA 0.623 4.793 4.170 0.001 0.000 0.287 489 I C 0.353 176.517 176.117 0.078 0.000 1.047 489 I CA -0.263 61.083 61.300 0.076 0.000 1.381 489 I CB 0.650 38.675 38.000 0.043 0.000 1.417 489 I HN 0.704 nan 8.210 nan 0.000 0.540 490 A N 0.000 122.850 122.820 0.049 0.000 2.254 490 A HA 0.000 4.320 4.320 0.001 0.000 0.244 490 A CA 0.000 52.056 52.037 0.032 0.000 0.836 490 A CB 0.000 19.015 19.000 0.025 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486