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_B 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 0.000 176.606 176.600 0.011 0.000 1.382 428 E CA 0.000 56.405 56.400 0.008 0.000 0.976 428 E CB 0.000 29.705 29.700 0.008 0.000 0.812 429 D N -0.094 120.313 120.400 0.012 0.000 2.263 429 D HA -0.034 4.610 4.640 0.007 0.000 0.208 429 D C 1.239 177.549 176.300 0.016 0.000 0.971 429 D CA 1.169 55.179 54.000 0.016 0.000 0.867 429 D CB 0.433 41.244 40.800 0.019 0.000 0.929 429 D HN 0.236 nan 8.370 nan 0.000 0.492 430 C N -1.465 117.843 119.300 0.013 0.000 4.419 430 C HA 0.021 4.485 4.460 0.007 0.000 0.519 430 C C 1.996 176.992 174.990 0.010 0.000 1.072 430 C CA 0.382 59.406 59.018 0.010 0.000 2.499 430 C CB -0.623 27.122 27.740 0.008 0.000 3.377 430 C HN 0.318 nan 8.230 nan 0.000 0.409 431 Q N 0.829 120.635 119.800 0.010 0.000 2.436 431 Q HA -0.039 4.305 4.340 0.007 0.000 0.209 431 Q C 1.058 177.064 176.000 0.011 0.000 0.965 431 Q CA 1.795 57.604 55.803 0.010 0.000 0.910 431 Q CB -0.665 28.078 28.738 0.009 0.000 0.980 431 Q HN 0.770 nan 8.270 nan 0.000 0.491 432 N N 0.974 119.682 118.700 0.013 0.000 2.289 432 N HA -0.051 4.694 4.740 0.007 0.000 0.184 432 N C 1.369 176.887 175.510 0.014 0.000 1.016 432 N CA 0.792 53.852 53.050 0.016 0.000 0.872 432 N CB -0.049 38.451 38.487 0.022 0.000 0.973 432 N HN 0.238 nan 8.380 nan 0.000 0.433 433 L N 0.603 121.833 121.223 0.012 0.000 2.551 433 L HA -0.038 4.306 4.340 0.007 0.000 0.228 433 L C 1.371 178.246 176.870 0.007 0.000 1.153 433 L CA 0.482 55.328 54.840 0.009 0.000 0.851 433 L CB -0.148 41.914 42.059 0.006 0.000 0.959 433 L HN 0.275 nan 8.230 nan 0.000 0.451 434 L N -0.923 120.305 121.223 0.008 0.000 2.567 434 L HA 0.068 4.413 4.340 0.007 0.000 0.225 434 L C 0.796 177.670 176.870 0.008 0.000 1.119 434 L CA 0.137 54.982 54.840 0.008 0.000 0.871 434 L CB -0.095 41.969 42.059 0.008 0.000 1.036 434 L HN 0.132 nan 8.230 nan 0.000 0.459 435 K N 0.718 121.123 120.400 0.009 0.000 2.154 435 K HA 0.298 4.622 4.320 0.007 0.000 0.264 435 K C -2.247 174.359 176.600 0.009 0.000 1.008 435 K CA -1.809 54.484 56.287 0.009 0.000 0.937 435 K CB 0.341 32.847 32.500 0.010 0.000 1.002 435 K HN -0.216 nan 8.250 nan 0.000 0.469 436 P HA -0.011 nan 4.420 nan 0.000 0.274 436 P C -0.323 176.985 177.300 0.013 0.000 1.256 436 P CA -0.720 62.386 63.100 0.009 0.000 0.795 436 P CB 0.425 32.129 31.700 0.008 0.000 1.038 437 C N 1.654 120.964 119.300 0.016 0.000 2.465 437 C HA -0.005 4.460 4.460 0.007 0.000 0.402 437 C C 2.162 177.163 174.990 0.019 0.000 1.448 437 C CA 0.958 59.989 59.018 0.022 0.000 1.589 437 C CB -1.365 26.394 27.740 0.032 0.000 2.535 437 C HN 0.685 nan 8.230 nan 0.000 0.600 438 S N 4.683 120.394 115.700 0.018 0.000 2.447 438 S HA -0.095 4.379 4.470 0.007 0.000 0.233 438 S C 1.409 176.016 174.600 0.012 0.000 1.006 438 S CA 1.175 59.383 58.200 0.013 0.000 0.957 438 S CB -0.312 62.894 63.200 0.010 0.000 0.773 438 S HN 0.849 nan 8.310 nan 0.000 0.507 439 L N 1.067 122.300 121.223 0.017 0.000 2.115 439 L HA 0.028 4.372 4.340 0.007 0.000 0.200 439 L C 3.055 179.938 176.870 0.022 0.000 1.094 439 L CA 1.229 56.080 54.840 0.018 0.000 0.769 439 L CB -0.857 41.214 42.059 0.020 0.000 0.931 439 L HN 0.604 nan 8.230 nan 0.000 0.455 440 C N -1.541 117.778 119.300 0.033 0.000 2.495 440 C HA 0.137 4.601 4.460 0.007 0.000 0.275 440 C C 1.179 176.178 174.990 0.014 0.000 1.392 440 C CA -0.382 58.653 59.018 0.029 0.000 1.766 440 C CB -0.687 27.077 27.740 0.040 0.000 1.933 440 C HN 0.690 nan 8.230 nan 0.000 0.519 441 E N 1.115 121.323 120.200 0.014 0.000 2.791 441 E HA -0.273 4.082 4.350 0.007 0.000 0.271 441 E C 0.701 177.304 176.600 0.004 0.000 1.044 441 E CA 1.144 57.550 56.400 0.009 0.000 0.814 441 E CB -1.394 28.310 29.700 0.007 0.000 1.400 441 E HN 0.994 nan 8.360 nan 0.000 0.423 442 K N -0.790 119.612 120.400 0.002 0.000 2.608 442 K HA 0.282 4.607 4.320 0.007 0.000 0.209 442 K C 0.309 176.905 176.600 -0.007 0.000 1.369 442 K CA -0.404 55.880 56.287 -0.005 0.000 1.029 442 K CB 0.950 33.443 32.500 -0.012 0.000 1.139 442 K HN -0.084 nan 8.250 nan 0.000 0.623 443 R N 1.360 121.861 120.500 0.001 0.000 2.854 443 R HA 0.463 4.807 4.340 0.007 0.000 0.271 443 R C -2.906 173.401 176.300 0.011 0.000 0.994 443 R CA -2.161 53.942 56.100 0.005 0.000 0.945 443 R CB 1.785 32.090 30.300 0.008 0.000 1.194 443 R HN -0.068 nan 8.270 nan 0.000 0.476 444 P HA 0.090 nan 4.420 nan 0.000 0.272 444 P C -0.870 176.432 177.300 0.004 0.000 1.230 444 P CA -0.265 62.836 63.100 0.002 0.000 0.788 444 P CB 0.516 32.210 31.700 -0.010 0.000 0.949 445 R N 2.086 122.587 120.500 0.002 0.000 3.247 445 R HA 0.065 4.410 4.340 0.007 0.000 0.212 445 R C -0.134 176.156 176.300 -0.016 0.000 1.604 445 R CA 0.234 56.337 56.100 0.005 0.000 1.279 445 R CB -0.723 29.583 30.300 0.010 0.000 1.277 445 R HN 0.511 nan 8.270 nan 0.000 0.669 446 D N -0.272 120.113 120.400 -0.025 0.000 2.479 446 D HA 0.045 4.689 4.640 0.007 0.000 0.218 446 D C 0.492 176.768 176.300 -0.040 0.000 1.177 446 D CA -0.316 53.627 54.000 -0.094 0.000 0.830 446 D CB 0.748 41.425 40.800 -0.205 0.000 1.014 446 D HN 0.274 nan 8.370 nan 0.000 0.503 447 G N 0.450 109.287 108.800 0.061 0.000 2.716 447 G HA2 0.253 4.218 3.960 0.007 0.000 0.333 447 G HA3 0.253 4.218 3.960 0.007 0.000 0.333 447 G C -0.651 174.299 174.900 0.083 0.000 1.168 447 G CA -0.663 44.532 45.100 0.159 0.000 1.064 447 G HN 0.008 nan 8.290 nan 0.000 0.479 448 N N 2.100 120.837 118.700 0.061 0.000 2.488 448 N HA 0.248 4.993 4.740 0.007 0.000 0.274 448 N C -0.187 175.324 175.510 0.002 0.000 1.111 448 N CA -0.417 52.641 53.050 0.012 0.000 0.974 448 N CB 0.909 39.384 38.487 -0.019 0.000 1.089 448 N HN 0.307 nan 8.380 nan 0.000 0.465 449 I N 4.745 125.295 120.570 -0.033 0.000 2.307 449 I HA 0.296 4.471 4.170 0.007 0.000 0.289 449 I C -0.046 175.913 176.117 -0.264 0.000 1.021 449 I CA -0.458 60.798 61.300 -0.074 0.000 1.224 449 I CB 0.639 38.635 38.000 -0.007 0.000 1.376 449 I HN 0.334 nan 8.210 nan 0.000 0.470 450 I N 6.708 127.142 120.570 -0.228 0.000 2.377 450 I HA 0.310 4.485 4.170 0.007 0.000 0.293 450 I C -0.844 175.137 176.117 -0.228 0.000 0.987 450 I CA -0.619 60.502 61.300 -0.298 0.000 1.185 450 I CB 1.163 39.092 38.000 -0.119 0.000 1.341 450 I HN 0.566 nan 8.210 nan 0.000 0.455 451 H N 3.740 122.828 119.070 0.030 0.000 3.172 451 H HA 0.683 5.244 4.556 0.008 0.000 0.322 451 H C 0.128 175.467 175.328 0.019 0.000 1.003 451 H CA -0.683 55.382 56.048 0.028 0.000 1.466 451 H CB 0.628 30.415 29.762 0.041 0.000 1.673 451 H HN 0.816 nan 8.280 nan 0.000 0.512 452 G N 2.649 111.531 108.800 0.138 0.000 2.561 452 G HA2 -0.351 3.613 3.960 0.007 0.000 0.289 452 G HA3 -0.351 3.613 3.960 0.007 0.000 0.289 452 G C 0.721 175.658 174.900 0.063 0.000 1.169 452 G CA 0.175 45.329 45.100 0.089 0.000 0.980 452 G HN 0.598 nan 8.290 nan 0.000 0.550 453 R N 1.934 122.471 120.500 0.061 0.000 2.507 453 R HA 0.319 4.663 4.340 0.007 0.000 0.298 453 R C 1.033 177.349 176.300 0.027 0.000 0.999 453 R CA 1.061 57.180 56.100 0.032 0.000 1.082 453 R CB -0.335 29.978 30.300 0.022 0.000 1.246 453 R HN 0.973 nan 8.270 nan 0.000 0.553 454 T N -3.218 111.375 114.554 0.065 0.000 2.930 454 T HA 0.836 5.191 4.350 0.007 0.000 0.290 454 T C 0.200 174.837 174.700 -0.105 0.000 1.052 454 T CA -0.906 61.213 62.100 0.032 0.000 1.017 454 T CB 2.955 71.885 68.868 0.103 0.000 1.137 454 T HN 0.086 nan 8.240 nan 0.000 0.511 455 G N -0.100 108.581 108.800 -0.198 0.000 2.706 455 G HA2 0.593 4.557 3.960 0.007 0.000 0.297 455 G HA3 0.593 4.557 3.960 0.007 0.000 0.297 455 G C -2.021 172.696 174.900 -0.305 0.000 1.403 455 G CA -0.784 44.127 45.100 -0.314 0.000 0.954 455 G HN 0.879 nan 8.290 nan 0.000 0.500 456 H N 0.091 119.103 119.070 -0.096 0.000 2.481 456 H HA 0.500 5.061 4.556 0.009 0.000 0.333 456 H C -0.695 174.623 175.328 -0.016 0.000 1.066 456 H CA -0.487 55.562 56.048 0.001 0.000 1.209 456 H CB 2.360 32.165 29.762 0.071 0.000 1.445 456 H HN 0.342 nan 8.280 nan 0.000 0.488 457 L N 5.849 127.129 121.223 0.095 0.000 2.387 457 L HA 0.240 4.584 4.340 0.007 0.000 0.259 457 L C -0.071 176.836 176.870 0.062 0.000 1.050 457 L CA -0.155 54.716 54.840 0.052 0.000 0.922 457 L CB 0.362 42.428 42.059 0.012 0.000 1.280 457 L HN 0.671 nan 8.230 nan 0.000 0.449 458 V N 0.139 120.091 119.914 0.063 0.000 3.382 458 V HA 0.473 4.597 4.120 0.007 0.000 0.296 458 V C 0.292 176.406 176.094 0.033 0.000 1.529 458 V CA 0.660 62.989 62.300 0.048 0.000 1.048 458 V CB 0.047 31.899 31.823 0.049 0.000 0.878 458 V HN 0.623 nan 8.190 nan 0.000 0.442 459 T N -0.812 113.763 114.554 0.034 0.000 2.883 459 T HA 0.615 4.969 4.350 0.007 0.000 0.296 459 T C 0.250 174.976 174.700 0.044 0.000 1.117 459 T CA -0.044 62.075 62.100 0.033 0.000 1.006 459 T CB 1.348 70.230 68.868 0.023 0.000 1.191 459 T HN 0.949 nan 8.240 nan 0.000 0.508 460 C N 0.782 120.116 119.300 0.056 0.000 2.705 460 C HA 0.536 5.000 4.460 0.007 0.000 0.365 460 C C 1.767 176.835 174.990 0.130 0.000 1.353 460 C CA -0.631 58.439 59.018 0.087 0.000 2.339 460 C CB -1.142 26.655 27.740 0.096 0.000 2.576 460 C HN 0.811 nan 8.230 nan 0.000 0.716 461 F N 1.002 120.946 119.950 -0.009 0.000 2.102 461 F HA -0.018 4.514 4.527 0.009 0.000 0.298 461 F C 2.573 178.389 175.800 0.026 0.000 1.105 461 F CA 2.481 60.474 58.000 -0.013 0.000 1.239 461 F CB -1.172 37.804 39.000 -0.040 0.000 0.991 461 F HN 0.940 nan 8.300 nan 0.000 0.474 462 H N -0.588 118.449 119.070 -0.056 0.000 2.267 462 H HA -0.275 4.284 4.556 0.006 0.000 0.291 462 H C 2.403 177.645 175.328 -0.143 0.000 1.094 462 H CA 3.017 58.990 56.048 -0.124 0.000 1.227 462 H CB -0.943 28.806 29.762 -0.021 0.000 1.351 462 H HN 0.364 nan 8.280 nan 0.000 0.483 463 C N 0.566 119.842 119.300 -0.041 0.000 2.429 463 C HA -0.004 4.460 4.460 0.007 0.000 0.277 463 C C 3.166 178.072 174.990 -0.140 0.000 1.262 463 C CA 0.935 59.899 59.018 -0.091 0.000 1.733 463 C CB -1.443 26.317 27.740 0.032 0.000 2.010 463 C HN 0.810 nan 8.230 nan 0.000 0.483 464 A N 0.352 123.099 122.820 -0.121 0.000 1.933 464 A HA -0.197 4.128 4.320 0.007 0.000 0.218 464 A C 2.205 179.667 177.584 -0.203 0.000 1.175 464 A CA 1.532 53.496 52.037 -0.122 0.000 0.628 464 A CB -0.519 18.441 19.000 -0.066 0.000 0.814 464 A HN 0.649 nan 8.150 nan 0.000 0.444 465 R N -0.950 119.339 120.500 -0.352 0.000 2.081 465 R HA -0.067 4.278 4.340 0.007 0.000 0.235 465 R C 2.502 178.640 176.300 -0.271 0.000 1.131 465 R CA 1.293 57.164 56.100 -0.381 0.000 0.960 465 R CB -0.216 29.746 30.300 -0.563 0.000 0.856 465 R HN 0.363 nan 8.270 nan 0.000 0.436 466 R N 0.589 120.910 120.500 -0.299 0.000 2.083 466 R HA -0.136 4.208 4.340 0.007 0.000 0.237 466 R C 2.343 178.556 176.300 -0.145 0.000 1.137 466 R CA 1.296 57.256 56.100 -0.233 0.000 0.951 466 R CB -0.734 29.401 30.300 -0.275 0.000 0.851 466 R HN 0.292 nan 8.270 nan 0.000 0.434 467 L N 0.736 121.883 121.223 -0.126 0.000 2.012 467 L HA -0.209 4.136 4.340 0.007 0.000 0.210 467 L C 2.754 179.584 176.870 -0.068 0.000 1.073 467 L CA 1.545 56.338 54.840 -0.079 0.000 0.748 467 L CB -0.435 41.588 42.059 -0.060 0.000 0.891 467 L HN 0.200 nan 8.230 nan 0.000 0.431 468 K N 0.459 120.810 120.400 -0.081 0.000 2.057 468 K HA -0.235 4.089 4.320 0.007 0.000 0.206 468 K C 2.251 178.815 176.600 -0.061 0.000 1.050 468 K CA 1.382 57.632 56.287 -0.062 0.000 0.935 468 K CB 0.013 32.472 32.500 -0.069 0.000 0.715 468 K HN 0.094 nan 8.250 nan 0.000 0.439 469 K N 0.093 120.443 120.400 -0.082 0.000 2.103 469 K HA -0.116 4.209 4.320 0.007 0.000 0.207 469 K C 1.655 178.223 176.600 -0.053 0.000 1.048 469 K CA 1.338 57.584 56.287 -0.070 0.000 0.930 469 K CB -0.129 32.318 32.500 -0.088 0.000 0.716 469 K HN 0.219 nan 8.250 nan 0.000 0.444 470 A N 0.098 122.885 122.820 -0.055 0.000 2.239 470 A HA 0.118 4.443 4.320 0.007 0.000 0.209 470 A C 1.324 178.889 177.584 -0.031 0.000 1.171 470 A CA 1.013 53.025 52.037 -0.041 0.000 0.768 470 A CB -0.540 18.434 19.000 -0.043 0.000 0.790 470 A HN 0.571 nan 8.150 nan 0.000 0.478 471 G N -1.739 107.044 108.800 -0.029 0.000 2.155 471 G HA2 0.007 3.971 3.960 0.007 0.000 0.257 471 G HA3 0.007 3.971 3.960 0.007 0.000 0.257 471 G C 0.511 175.401 174.900 -0.016 0.000 0.983 471 G CA 0.543 45.632 45.100 -0.020 0.000 0.676 471 G HN 1.624 nan 8.290 nan 0.000 0.528 472 A N 0.037 122.845 122.820 -0.021 0.000 2.425 472 A HA 0.699 5.023 4.320 0.007 0.000 0.242 472 A C 1.140 178.721 177.584 -0.006 0.000 1.077 472 A CA 0.968 52.995 52.037 -0.016 0.000 0.781 472 A CB 0.323 19.310 19.000 -0.022 0.000 1.020 472 A HN 1.974 nan 8.150 nan 0.000 0.494 473 S N 0.353 116.052 115.700 -0.002 0.000 2.681 473 S HA 0.325 4.800 4.470 0.007 0.000 0.270 473 S C 0.474 175.086 174.600 0.020 0.000 1.209 473 S CA -0.203 58.004 58.200 0.012 0.000 0.988 473 S CB 0.480 63.680 63.200 0.001 0.000 1.006 473 S HN 1.400 nan 8.310 nan 0.000 0.558 474 C N 3.254 122.587 119.300 0.056 0.000 2.590 474 C HA 0.273 4.738 4.460 0.007 0.000 0.411 474 C C -0.786 174.200 174.990 -0.006 0.000 1.420 474 C CA -1.308 57.753 59.018 0.071 0.000 1.643 474 C CB -0.343 27.518 27.740 0.202 0.000 2.528 474 C HN 0.749 nan 8.230 nan 0.000 0.606 475 P HA -0.111 nan 4.420 nan 0.000 0.225 475 P C 1.305 178.549 177.300 -0.092 0.000 1.148 475 P CA 1.489 64.561 63.100 -0.046 0.000 0.779 475 P CB -0.021 31.660 31.700 -0.033 0.000 0.780 476 I N -0.349 120.117 120.570 -0.174 0.000 2.685 476 I HA -0.040 4.134 4.170 0.007 0.000 0.251 476 I C 2.421 178.385 176.117 -0.255 0.000 1.102 476 I CA 1.179 62.299 61.300 -0.299 0.000 1.442 476 I CB -1.531 36.044 38.000 -0.707 0.000 1.194 476 I HN 0.116 nan 8.210 nan 0.000 0.448 477 C N -0.907 118.250 119.300 -0.238 0.000 3.070 477 C HA 0.361 4.825 4.460 0.007 0.000 0.280 477 C C 1.113 176.042 174.990 -0.101 0.000 1.264 477 C CA -0.498 58.435 59.018 -0.141 0.000 1.690 477 C CB 0.025 27.705 27.740 -0.100 0.000 2.049 477 C HN 0.459 nan 8.230 nan 0.000 0.636 478 K N 0.524 120.878 120.400 -0.076 0.000 3.281 478 K HA -0.158 4.166 4.320 0.007 0.000 0.295 478 K C -0.366 176.204 176.600 -0.049 0.000 1.233 478 K CA 1.033 57.291 56.287 -0.049 0.000 0.866 478 K CB -1.761 30.712 32.500 -0.046 0.000 1.265 478 K HN 0.738 nan 8.250 nan 0.000 0.482 479 K N 1.387 121.744 120.400 -0.072 0.000 2.118 479 K HA 0.172 4.497 4.320 0.007 0.000 0.264 479 K C 0.548 177.165 176.600 0.029 0.000 1.000 479 K CA -0.546 55.695 56.287 -0.076 0.000 0.929 479 K CB 0.929 33.261 32.500 -0.280 0.000 1.021 479 K HN 0.122 nan 8.250 nan 0.000 0.463 480 E N 2.625 122.844 120.200 0.032 0.000 2.529 480 E HA -0.095 4.259 4.350 0.007 0.000 0.259 480 E C -0.668 175.997 176.600 0.109 0.000 0.966 480 E CA 0.058 56.491 56.400 0.054 0.000 0.937 480 E CB 0.389 30.112 29.700 0.037 0.000 0.923 480 E HN 0.337 nan 8.360 nan 0.000 0.468 481 I N 5.757 126.378 120.570 0.084 0.000 2.347 481 I HA -0.048 4.126 4.170 0.007 0.000 0.294 481 I C 1.283 177.429 176.117 0.048 0.000 1.090 481 I CA 0.132 61.479 61.300 0.078 0.000 1.314 481 I CB 0.616 38.640 38.000 0.039 0.000 1.423 481 I HN 0.604 nan 8.210 nan 0.000 0.503 482 Q N 4.649 124.483 119.800 0.056 0.000 2.269 482 Q HA 0.156 4.500 4.340 0.007 0.000 0.201 482 Q C -0.222 175.791 176.000 0.021 0.000 0.946 482 Q CA 0.774 56.600 55.803 0.038 0.000 0.877 482 Q CB 0.481 29.247 28.738 0.047 0.000 0.963 482 Q HN 0.547 nan 8.270 nan 0.000 0.472 483 L N -0.560 120.670 121.223 0.012 0.000 2.545 483 L HA 0.416 4.760 4.340 0.007 0.000 0.258 483 L C -1.854 175.026 176.870 0.016 0.000 0.942 483 L CA -0.761 54.089 54.840 0.016 0.000 0.855 483 L CB 2.531 44.600 42.059 0.017 0.000 1.374 483 L HN -0.306 nan 8.230 nan 0.000 0.411 484 V N 5.365 125.309 119.914 0.050 0.000 2.487 484 V HA 0.596 4.720 4.120 0.007 0.000 0.298 484 V C -0.611 175.638 176.094 0.258 0.000 1.028 484 V CA -0.519 61.838 62.300 0.095 0.000 0.860 484 V CB 1.721 33.541 31.823 -0.004 0.000 0.991 484 V HN 0.461 nan 8.190 nan 0.000 0.427 485 I N 4.112 124.819 120.570 0.228 0.000 2.433 485 I HA 0.447 4.621 4.170 0.007 0.000 0.292 485 I C 0.008 176.147 176.117 0.037 0.000 1.001 485 I CA -1.075 60.305 61.300 0.133 0.000 1.119 485 I CB 1.973 39.990 38.000 0.028 0.000 1.289 485 I HN 0.595 nan 8.210 nan 0.000 0.438 486 K N 5.526 125.668 120.400 -0.430 0.000 2.312 486 K HA 0.417 4.741 4.320 0.007 0.000 0.287 486 K C -1.159 175.132 176.600 -0.514 0.000 1.062 486 K CA -0.127 55.706 56.287 -0.756 0.000 0.934 486 K CB 0.714 32.404 32.500 -1.351 0.000 1.027 486 K HN 0.369 nan 8.250 nan 0.000 0.478 487 V N 6.139 125.765 119.914 -0.481 0.000 2.427 487 V HA 0.467 4.591 4.120 0.007 0.000 0.286 487 V C -0.790 174.963 176.094 -0.567 0.000 1.034 487 V CA -0.600 61.490 62.300 -0.350 0.000 0.893 487 V CB 0.686 32.414 31.823 -0.158 0.000 0.982 487 V HN 0.606 nan 8.190 nan 0.000 0.452 488 F N 4.413 124.329 119.950 -0.057 0.000 2.482 488 F HA 0.598 5.123 4.527 -0.003 0.000 0.331 488 F C 0.018 175.800 175.800 -0.030 0.000 1.115 488 F CA -0.696 57.277 58.000 -0.044 0.000 0.955 488 F CB 1.519 40.489 39.000 -0.050 0.000 1.136 488 F HN 0.218 nan 8.300 nan 0.000 0.452 489 I N 2.743 123.392 120.570 0.132 0.000 2.519 489 I HA 0.569 4.743 4.170 0.007 0.000 0.287 489 I C 0.294 176.457 176.117 0.077 0.000 1.047 489 I CA 0.295 61.640 61.300 0.075 0.000 1.381 489 I CB 0.986 39.010 38.000 0.041 0.000 1.417 489 I HN 0.748 nan 8.210 nan 0.000 0.540 490 A N 0.000 122.849 122.820 0.049 0.000 2.254 490 A HA 0.000 4.324 4.320 0.007 0.000 0.244 490 A CA 0.000 52.056 52.037 0.031 0.000 0.836 490 A CB 0.000 19.014 19.000 0.024 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486