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 2vje_1_A DATA FIRST_RESID 432 DATA SEQUENCE LNAIEPCVIC QGRPKNGCIV HGKTGHLMAC FTCAKKLKKR NKPCPVCRQP DATA SEQUENCE IQMIVLTYFP 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 432 L HA 0.000 nan 4.340 nan 0.000 0.249 432 L C 0.000 176.858 176.870 -0.020 0.000 1.165 432 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 432 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 433 N N 0.928 119.617 118.700 -0.019 0.000 2.459 433 N HA -0.024 4.717 4.740 0.000 0.000 0.181 433 N C 1.354 176.846 175.510 -0.031 0.000 1.046 433 N CA 1.139 54.179 53.050 -0.017 0.000 0.904 433 N CB 0.230 38.712 38.487 -0.008 0.000 0.964 433 N HN 0.647 nan 8.380 nan 0.000 0.444 434 A N 1.279 124.066 122.820 -0.054 0.000 2.015 434 A HA -0.054 4.267 4.320 0.000 0.000 0.219 434 A C 1.943 179.475 177.584 -0.087 0.000 1.163 434 A CA 0.704 52.681 52.037 -0.100 0.000 0.646 434 A CB -0.540 18.375 19.000 -0.141 0.000 0.806 434 A HN 0.436 nan 8.150 nan 0.000 0.448 435 I N -3.175 117.365 120.570 -0.050 0.000 3.875 435 I HA 0.262 4.433 4.170 0.000 0.000 0.329 435 I C -0.105 176.007 176.117 -0.008 0.000 1.295 435 I CA -0.231 61.052 61.300 -0.028 0.000 1.129 435 I CB 0.017 38.004 38.000 -0.021 0.000 1.008 435 I HN 0.061 nan 8.210 nan 0.000 0.413 436 E N 3.830 124.026 120.200 -0.008 0.000 2.266 436 E HA 0.374 4.724 4.350 0.000 0.000 0.277 436 E C -2.201 174.407 176.600 0.015 0.000 1.018 436 E CA -2.099 54.304 56.400 0.004 0.000 0.840 436 E CB 0.907 30.607 29.700 0.001 0.000 1.082 436 E HN 0.121 nan 8.360 nan 0.000 0.395 437 P HA -0.066 nan 4.420 nan 0.000 0.275 437 P C 0.087 177.406 177.300 0.033 0.000 1.266 437 P CA -0.544 62.576 63.100 0.033 0.000 0.793 437 P CB 0.469 32.187 31.700 0.030 0.000 1.074 438 C N 1.387 120.711 119.300 0.041 0.000 2.334 438 C HA -0.039 4.421 4.460 0.000 0.000 0.395 438 C C 2.391 177.395 174.990 0.023 0.000 1.507 438 C CA 0.361 59.401 59.018 0.037 0.000 1.494 438 C CB -1.590 26.173 27.740 0.038 0.000 2.509 438 C HN 0.437 nan 8.230 nan 0.000 0.599 439 V N 5.589 125.514 119.914 0.019 0.000 2.626 439 V HA -0.104 4.017 4.120 0.000 0.000 0.252 439 V C 1.825 177.924 176.094 0.007 0.000 1.067 439 V CA 2.059 64.365 62.300 0.010 0.000 1.081 439 V CB -0.787 31.040 31.823 0.006 0.000 0.686 439 V HN 0.899 nan 8.190 nan 0.000 0.468 440 I N 0.800 121.375 120.570 0.008 0.000 2.277 440 I HA -0.133 4.037 4.170 0.000 0.000 0.243 440 I C 2.544 178.663 176.117 0.004 0.000 1.094 440 I CA 1.783 63.086 61.300 0.003 0.000 1.393 440 I CB -0.204 37.797 38.000 0.000 0.000 1.078 440 I HN 0.651 nan 8.210 nan 0.000 0.417 441 C N -1.271 118.034 119.300 0.008 0.000 3.019 441 C HA 0.309 4.769 4.460 0.000 0.000 0.295 441 C C 1.425 176.423 174.990 0.012 0.000 1.256 441 C CA -0.429 58.594 59.018 0.009 0.000 1.706 441 C CB -0.161 27.585 27.740 0.010 0.000 2.153 441 C HN 0.588 nan 8.230 nan 0.000 0.618 442 Q N 0.847 120.656 119.800 0.015 0.000 2.422 442 Q HA -0.165 4.175 4.340 0.000 0.000 0.245 442 Q C 0.980 176.992 176.000 0.019 0.000 0.922 442 Q CA 1.408 57.221 55.803 0.016 0.000 1.192 442 Q CB -2.109 26.636 28.738 0.012 0.000 1.641 442 Q HN 0.910 nan 8.270 nan 0.000 0.552 443 G N -1.437 107.377 108.800 0.022 0.000 3.079 443 G HA2 0.306 4.266 3.960 0.000 0.000 0.233 443 G HA3 0.306 4.266 3.960 0.000 0.000 0.233 443 G C 0.267 175.186 174.900 0.032 0.000 1.062 443 G CA -0.230 44.885 45.100 0.024 0.000 0.809 443 G HN 0.099 nan 8.290 nan 0.000 0.535 444 R N -0.310 120.213 120.500 0.039 0.000 2.836 444 R HA 0.455 4.795 4.340 0.000 0.000 0.269 444 R C -2.944 173.395 176.300 0.065 0.000 1.010 444 R CA -1.756 54.374 56.100 0.050 0.000 0.930 444 R CB 2.155 32.486 30.300 0.051 0.000 1.218 444 R HN -0.077 nan 8.270 nan 0.000 0.473 445 P HA 0.117 nan 4.420 nan 0.000 0.274 445 P C -1.135 176.252 177.300 0.144 0.000 1.246 445 P CA -0.424 62.753 63.100 0.128 0.000 0.795 445 P CB 0.492 32.307 31.700 0.192 0.000 1.006 446 K N 2.338 122.835 120.400 0.161 0.000 2.083 446 K HA 0.064 4.384 4.320 0.000 0.000 0.246 446 K C 0.489 177.263 176.600 0.290 0.000 1.160 446 K CA 0.144 56.527 56.287 0.160 0.000 1.060 446 K CB -0.634 31.921 32.500 0.092 0.000 1.417 446 K HN 0.415 nan 8.250 nan 0.000 0.329 447 N N 0.344 119.166 118.700 0.203 0.000 2.160 447 N HA 0.005 4.745 4.740 0.000 0.000 0.226 447 N C 0.129 175.668 175.510 0.048 0.000 1.256 447 N CA -0.409 52.702 53.050 0.102 0.000 0.890 447 N CB 0.846 39.260 38.487 -0.122 0.000 1.116 447 N HN 0.264 nan 8.380 nan 0.000 0.517 448 G N 0.512 109.391 108.800 0.132 0.000 2.741 448 G HA2 0.327 4.287 3.960 0.000 0.000 0.336 448 G HA3 0.327 4.287 3.960 0.000 0.000 0.336 448 G C -0.654 174.318 174.900 0.119 0.000 1.022 448 G CA -0.448 44.763 45.100 0.185 0.000 1.193 448 G HN 0.331 nan 8.290 nan 0.000 0.455 449 C N 4.243 123.598 119.300 0.091 0.000 2.566 449 C HA 0.400 4.860 4.460 0.000 0.000 0.393 449 C C 0.785 175.784 174.990 0.015 0.000 1.309 449 C CA -0.746 58.300 59.018 0.045 0.000 1.801 449 C CB -1.280 26.472 27.740 0.019 0.000 2.493 449 C HN 0.570 nan 8.230 nan 0.000 0.575 450 I N 7.189 127.747 120.570 -0.020 0.000 2.301 450 I HA 0.248 4.418 4.170 0.000 0.000 0.292 450 I C -0.058 175.900 176.117 -0.266 0.000 1.046 450 I CA 0.016 61.271 61.300 -0.076 0.000 1.282 450 I CB 0.781 38.774 38.000 -0.011 0.000 1.409 450 I HN 0.325 nan 8.210 nan 0.000 0.484 451 V N 6.727 126.506 119.914 -0.225 0.000 2.427 451 V HA 0.367 4.487 4.120 0.000 0.000 0.286 451 V C -0.754 175.177 176.094 -0.272 0.000 1.034 451 V CA -0.593 61.540 62.300 -0.279 0.000 0.893 451 V CB 1.243 33.004 31.823 -0.104 0.000 0.982 451 V HN 0.759 nan 8.190 nan 0.000 0.452 452 H N 2.176 121.254 119.070 0.012 0.000 3.018 452 H HA 0.749 5.305 4.556 0.000 0.000 0.334 452 H C 0.282 175.611 175.328 0.002 0.000 0.983 452 H CA -0.382 55.674 56.048 0.014 0.000 1.363 452 H CB 1.009 30.788 29.762 0.029 0.000 1.668 452 H HN 0.999 nan 8.280 nan 0.000 0.513 453 G N 2.896 111.775 108.800 0.131 0.000 2.556 453 G HA2 -0.330 3.631 3.960 0.000 0.000 0.283 453 G HA3 -0.330 3.631 3.960 0.000 0.000 0.283 453 G C 0.309 175.243 174.900 0.056 0.000 1.177 453 G CA 0.192 45.342 45.100 0.083 0.000 0.978 453 G HN 0.595 nan 8.290 nan 0.000 0.554 454 K N 1.384 121.814 120.400 0.050 0.000 2.493 454 K HA 0.410 4.730 4.320 0.000 0.000 0.207 454 K C 0.551 177.163 176.600 0.020 0.000 1.033 454 K CA 0.637 56.939 56.287 0.026 0.000 1.161 454 K CB 0.487 32.998 32.500 0.018 0.000 0.873 454 K HN 0.556 nan 8.250 nan 0.000 0.491 455 T N -0.872 113.708 114.554 0.044 0.000 2.896 455 T HA 0.702 5.052 4.350 0.000 0.000 0.297 455 T C -1.071 173.578 174.700 -0.084 0.000 1.108 455 T CA -0.667 61.443 62.100 0.016 0.000 1.004 455 T CB 1.849 70.752 68.868 0.058 0.000 1.159 455 T HN 0.258 nan 8.240 nan 0.000 0.499 456 G N 1.364 110.059 108.800 -0.176 0.000 2.682 456 G HA2 0.595 4.556 3.960 0.000 0.000 0.300 456 G HA3 0.595 4.556 3.960 0.000 0.000 0.300 456 G C -1.848 172.886 174.900 -0.278 0.000 1.391 456 G CA -0.489 44.449 45.100 -0.270 0.000 0.990 456 G HN 0.797 nan 8.290 nan 0.000 0.501 457 H N 0.987 120.019 119.070 -0.065 0.000 2.541 457 H HA 0.411 4.967 4.556 0.000 0.000 0.316 457 H C -0.223 175.112 175.328 0.011 0.000 1.043 457 H CA -0.430 55.635 56.048 0.028 0.000 1.232 457 H CB 1.959 31.785 29.762 0.107 0.000 1.406 457 H HN 0.170 nan 8.280 nan 0.000 0.469 458 L N 5.305 126.618 121.223 0.150 0.000 2.262 458 L HA 0.173 4.513 4.340 0.000 0.000 0.288 458 L C -0.116 176.810 176.870 0.094 0.000 1.035 458 L CA -0.376 54.527 54.840 0.105 0.000 0.820 458 L CB 0.558 42.664 42.059 0.079 0.000 1.204 458 L HN 0.867 nan 8.230 nan 0.000 0.424 459 M N 1.918 121.566 119.600 0.079 0.000 2.088 459 M HA 0.486 4.966 4.480 0.000 0.000 0.410 459 M C -0.306 176.022 176.300 0.046 0.000 0.861 459 M CA -0.083 55.248 55.300 0.052 0.000 1.102 459 M CB 0.598 33.217 32.600 0.032 0.000 2.196 459 M HN 0.179 nan 8.290 nan 0.000 0.741 460 A N 0.824 123.679 122.820 0.057 0.000 2.469 460 A HA 0.854 5.174 4.320 0.000 0.000 0.299 460 A C 0.107 177.734 177.584 0.072 0.000 1.098 460 A CA -0.595 51.472 52.037 0.050 0.000 0.737 460 A CB 0.687 19.705 19.000 0.031 0.000 1.312 460 A HN 0.779 nan 8.150 nan 0.000 0.414 461 C N -0.759 118.581 119.300 0.066 0.000 2.633 461 C HA 0.556 5.016 4.460 0.000 0.000 0.345 461 C C 1.552 176.610 174.990 0.113 0.000 1.384 461 C CA -0.067 59.007 59.018 0.092 0.000 2.418 461 C CB -0.671 27.115 27.740 0.076 0.000 2.425 461 C HN 0.908 nan 8.230 nan 0.000 0.705 462 F N 1.691 121.619 119.950 -0.037 0.000 2.095 462 F HA -0.049 4.479 4.527 0.000 0.000 0.298 462 F C 2.508 178.289 175.800 -0.031 0.000 1.104 462 F CA 2.653 60.622 58.000 -0.051 0.000 1.232 462 F CB -1.079 37.869 39.000 -0.086 0.000 0.987 462 F HN 0.765 nan 8.300 nan 0.000 0.475 463 T N -0.223 114.285 114.554 -0.077 0.000 2.652 463 T HA -0.258 4.092 4.350 0.000 0.000 0.267 463 T C 2.209 176.823 174.700 -0.143 0.000 1.039 463 T CA 1.871 63.879 62.100 -0.152 0.000 1.153 463 T CB -1.159 67.688 68.868 -0.035 0.000 0.863 463 T HN 0.408 nan 8.240 nan 0.000 0.428 464 C N 1.556 120.813 119.300 -0.071 0.000 2.440 464 C HA 0.165 4.625 4.460 0.000 0.000 0.278 464 C C 3.258 178.205 174.990 -0.071 0.000 1.295 464 C CA 0.164 59.149 59.018 -0.055 0.000 1.738 464 C CB -1.482 26.247 27.740 -0.019 0.000 1.987 464 C HN 0.665 nan 8.230 nan 0.000 0.492 465 A N 0.528 123.302 122.820 -0.076 0.000 1.933 465 A HA -0.199 4.121 4.320 0.000 0.000 0.218 465 A C 2.121 179.627 177.584 -0.130 0.000 1.175 465 A CA 1.673 53.668 52.037 -0.070 0.000 0.628 465 A CB -0.430 18.557 19.000 -0.022 0.000 0.814 465 A HN 0.667 nan 8.150 nan 0.000 0.444 466 K N -0.170 120.079 120.400 -0.252 0.000 2.097 466 K HA -0.124 4.197 4.320 0.000 0.000 0.206 466 K C 2.036 178.542 176.600 -0.156 0.000 1.049 466 K CA 1.685 57.807 56.287 -0.274 0.000 0.933 466 K CB -0.124 32.106 32.500 -0.450 0.000 0.717 466 K HN 0.436 nan 8.250 nan 0.000 0.442 467 K N 0.572 120.895 120.400 -0.128 0.000 2.097 467 K HA -0.102 4.218 4.320 0.000 0.000 0.206 467 K C 1.945 178.511 176.600 -0.056 0.000 1.049 467 K CA 1.116 57.355 56.287 -0.080 0.000 0.933 467 K CB -0.080 32.381 32.500 -0.064 0.000 0.717 467 K HN 0.070 nan 8.250 nan 0.000 0.442 468 L N 0.920 122.113 121.223 -0.050 0.000 2.083 468 L HA -0.203 4.137 4.340 0.000 0.000 0.209 468 L C 2.581 179.437 176.870 -0.025 0.000 1.083 468 L CA 1.265 56.087 54.840 -0.029 0.000 0.752 468 L CB -0.315 41.734 42.059 -0.017 0.000 0.899 468 L HN 0.153 nan 8.230 nan 0.000 0.433 469 K N 0.404 120.782 120.400 -0.037 0.000 2.076 469 K HA -0.182 4.138 4.320 0.000 0.000 0.204 469 K C 2.211 178.794 176.600 -0.028 0.000 1.051 469 K CA 1.072 57.342 56.287 -0.027 0.000 0.949 469 K CB 0.104 32.582 32.500 -0.036 0.000 0.726 469 K HN 0.098 nan 8.250 nan 0.000 0.443 470 K N 0.861 121.235 120.400 -0.043 0.000 2.009 470 K HA -0.142 4.178 4.320 0.000 0.000 0.210 470 K C 1.724 178.309 176.600 -0.024 0.000 1.049 470 K CA 1.526 57.792 56.287 -0.036 0.000 0.929 470 K CB 0.035 32.507 32.500 -0.046 0.000 0.714 470 K HN 0.064 nan 8.250 nan 0.000 0.440 471 R N 0.440 120.926 120.500 -0.024 0.000 2.328 471 R HA 0.031 4.371 4.340 0.000 0.000 0.200 471 R C 0.304 176.597 176.300 -0.011 0.000 0.983 471 R CA 0.348 56.438 56.100 -0.017 0.000 1.062 471 R CB -0.475 29.815 30.300 -0.018 0.000 0.956 471 R HN 0.425 nan 8.270 nan 0.000 0.479 472 N N 1.044 119.738 118.700 -0.010 0.000 2.741 472 N HA -0.133 4.607 4.740 0.000 0.000 0.250 472 N C -0.855 174.656 175.510 0.001 0.000 1.115 472 N CA 0.613 53.662 53.050 -0.003 0.000 0.724 472 N CB -0.123 38.363 38.487 -0.002 0.000 1.090 472 N HN 0.122 nan 8.380 nan 0.000 0.558 473 K N 1.052 121.452 120.400 0.000 0.000 2.295 473 K HA 0.296 4.617 4.320 0.000 0.000 0.270 473 K C -1.818 174.791 176.600 0.016 0.000 1.011 473 K CA -0.867 55.422 56.287 0.004 0.000 0.953 473 K CB 0.231 32.732 32.500 0.000 0.000 0.956 473 K HN 0.202 nan 8.250 nan 0.000 0.477 474 P HA 0.093 nan 4.420 nan 0.000 0.279 474 P C -0.109 177.221 177.300 0.049 0.000 1.282 474 P CA -0.715 62.407 63.100 0.036 0.000 0.788 474 P CB 0.524 32.238 31.700 0.023 0.000 1.139 475 C N 1.763 121.118 119.300 0.091 0.000 2.592 475 C HA 0.096 4.556 4.460 0.000 0.000 0.408 475 C C -0.971 174.041 174.990 0.038 0.000 1.436 475 C CA -1.016 58.070 59.018 0.113 0.000 1.595 475 C CB -1.263 26.636 27.740 0.263 0.000 2.487 475 C HN 0.398 nan 8.230 nan 0.000 0.610 476 P HA -0.092 nan 4.420 nan 0.000 0.220 476 P C 1.444 178.709 177.300 -0.060 0.000 1.148 476 P CA 1.115 64.203 63.100 -0.020 0.000 0.803 476 P CB 0.069 31.759 31.700 -0.018 0.000 0.782 477 V N -0.266 119.579 119.914 -0.115 0.000 2.331 477 V HA -0.147 3.973 4.120 0.000 0.000 0.242 477 V C 2.395 178.366 176.094 -0.204 0.000 1.034 477 V CA 2.188 64.342 62.300 -0.244 0.000 1.027 477 V CB -1.008 30.459 31.823 -0.593 0.000 0.667 477 V HN 0.279 nan 8.190 nan 0.000 0.457 478 C N -1.812 117.398 119.300 -0.150 0.000 3.228 478 C HA 0.467 4.927 4.460 0.000 0.000 0.290 478 C C 1.508 176.467 174.990 -0.052 0.000 1.301 478 C CA -0.481 58.495 59.018 -0.070 0.000 1.703 478 C CB -0.343 27.410 27.740 0.022 0.000 2.141 478 C HN 0.613 nan 8.230 nan 0.000 0.656 479 R N -0.213 120.269 120.500 -0.031 0.000 3.989 479 R HA -0.139 4.201 4.340 0.000 0.000 0.377 479 R C -0.379 175.911 176.300 -0.018 0.000 1.158 479 R CA 0.960 57.050 56.100 -0.017 0.000 1.035 479 R CB -1.600 28.687 30.300 -0.021 0.000 1.557 479 R HN 0.653 nan 8.270 nan 0.000 0.551 480 Q N 0.709 120.481 119.800 -0.046 0.000 2.368 480 Q HA 0.263 4.603 4.340 0.000 0.000 0.237 480 Q C -2.125 173.900 176.000 0.042 0.000 0.987 480 Q CA -1.746 54.026 55.803 -0.052 0.000 0.896 480 Q CB 0.328 28.940 28.738 -0.210 0.000 1.241 480 Q HN -0.029 nan 8.270 nan 0.000 0.485 481 P HA 0.104 nan 4.420 nan 0.000 0.269 481 P C -0.408 176.971 177.300 0.131 0.000 1.209 481 P CA 0.190 63.334 63.100 0.073 0.000 0.776 481 P CB 0.375 32.104 31.700 0.048 0.000 0.876 482 I N 3.083 123.715 120.570 0.103 0.000 2.322 482 I HA 0.065 4.236 4.170 0.000 0.000 0.292 482 I C 1.615 177.767 176.117 0.058 0.000 1.060 482 I CA 0.146 61.501 61.300 0.092 0.000 1.309 482 I CB 0.432 38.465 38.000 0.055 0.000 1.415 482 I HN 0.400 nan 8.210 nan 0.000 0.492 483 Q N 6.315 126.150 119.800 0.058 0.000 2.049 483 Q HA 0.050 4.390 4.340 0.000 0.000 0.198 483 Q C 0.288 176.301 176.000 0.021 0.000 0.971 483 Q CA 1.074 56.900 55.803 0.038 0.000 0.833 483 Q CB 0.219 28.983 28.738 0.043 0.000 0.896 483 Q HN 0.737 nan 8.270 nan 0.000 0.434 484 M N -2.018 117.588 119.600 0.010 0.000 2.732 484 M HA 0.441 4.921 4.480 0.000 0.000 0.272 484 M C -1.717 174.592 176.300 0.014 0.000 1.203 484 M CA -0.927 54.381 55.300 0.015 0.000 0.841 484 M CB 1.746 34.359 32.600 0.022 0.000 1.685 484 M HN -0.276 nan 8.290 nan 0.000 0.492 485 I N 2.644 123.241 120.570 0.045 0.000 2.354 485 I HA 0.567 4.737 4.170 0.000 0.000 0.292 485 I C -0.641 175.591 176.117 0.192 0.000 0.989 485 I CA -0.885 60.472 61.300 0.095 0.000 1.188 485 I CB 1.518 39.547 38.000 0.049 0.000 1.342 485 I HN 0.542 nan 8.210 nan 0.000 0.457 486 V N 6.741 126.738 119.914 0.137 0.000 2.417 486 V HA 0.329 4.449 4.120 0.000 0.000 0.291 486 V C 0.272 176.337 176.094 -0.049 0.000 1.024 486 V CA -0.772 61.558 62.300 0.050 0.000 0.861 486 V CB 2.401 34.219 31.823 -0.009 0.000 0.985 486 V HN 0.512 nan 8.190 nan 0.000 0.436 487 L N 5.049 126.039 121.223 -0.387 0.000 2.456 487 L HA 0.260 4.601 4.340 0.000 0.000 0.277 487 L C 0.087 176.565 176.870 -0.653 0.000 1.124 487 L CA 0.474 54.839 54.840 -0.792 0.000 0.880 487 L CB 0.737 42.000 42.059 -1.327 0.000 1.192 487 L HN 0.724 nan 8.230 nan 0.000 0.463 488 T N 4.410 118.638 114.554 -0.544 0.000 2.771 488 T HA 0.403 4.753 4.350 0.000 0.000 0.281 488 T C -0.781 173.439 174.700 -0.801 0.000 0.982 488 T CA -0.135 61.703 62.100 -0.436 0.000 0.978 488 T CB 0.651 69.463 68.868 -0.093 0.000 0.930 488 T HN 0.265 nan 8.240 nan 0.000 0.447 489 Y N 2.171 122.212 120.300 -0.432 0.000 2.387 489 Y HA 0.519 5.069 4.550 0.000 0.000 0.336 489 Y C 0.049 175.686 175.900 -0.439 0.000 1.067 489 Y CA -1.472 56.295 58.100 -0.555 0.000 1.114 489 Y CB 1.072 39.360 38.460 -0.287 0.000 1.208 489 Y HN 0.642 nan 8.280 nan 0.000 0.458 490 F N 1.648 121.681 119.950 0.139 0.000 2.564 490 F HA 0.605 5.133 4.527 0.000 0.000 0.329 490 F C -2.697 173.134 175.800 0.052 0.000 1.458 490 F CA -1.847 56.197 58.000 0.073 0.000 1.117 490 F CB -1.038 37.986 39.000 0.039 0.000 1.383 490 F HN 0.227 nan 8.300 nan 0.000 0.571 491 P HA 0.000 nan 4.420 nan 0.000 0.216 491 P CA 0.000 63.142 63.100 0.070 0.000 0.800 491 P CB 0.000 31.713 31.700 0.022 0.000 0.726