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 2a52_1_A DATA FIRST_RESID -1 DATA SEQUENCE HGSASFLKKT MPFKTTIEGT VNGHYFKCTG KGEGNPFEGT QEMKIEVIEG DATA SEQUENCE GPLPFAFHIL STSC 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.269 175.328 -0.098 0.000 0.993 -1 H CA 0.000 56.003 56.048 -0.075 0.000 1.023 -1 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 0 G N 1.147 109.689 108.800 -0.431 0.000 4.526 0 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 0 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 0 G C 0.517 175.306 174.900 -0.184 0.000 1.428 0 G CA 1.006 45.943 45.100 -0.271 0.000 0.928 0 G HN 1.489 nan 8.290 nan 0.000 0.639 1 S N -1.168 114.586 115.700 0.090 0.000 2.643 1 S HA 0.814 5.283 4.470 -0.002 0.000 0.270 1 S C 0.970 175.772 174.600 0.337 0.000 1.166 1 S CA 0.639 58.952 58.200 0.188 0.000 0.815 1 S CB 1.126 64.425 63.200 0.165 0.000 1.139 1 S HN 2.002 nan 8.310 nan 0.000 0.472 2 A N 1.207 124.128 122.820 0.167 0.000 2.070 2 A HA 0.067 4.386 4.320 -0.002 0.000 0.220 2 A C 1.997 179.579 177.584 -0.003 0.000 1.159 2 A CA 1.904 53.965 52.037 0.040 0.000 0.656 2 A CB -1.459 17.541 19.000 -0.000 0.000 0.800 2 A HN 0.958 nan 8.150 nan 0.000 0.453 3 S N -0.959 114.718 115.700 -0.037 0.000 2.465 3 S HA -0.103 4.366 4.470 -0.002 0.000 0.241 3 S C 0.824 175.126 174.600 -0.497 0.000 1.000 3 S CA 1.224 59.253 58.200 -0.285 0.000 0.964 3 S CB -0.432 62.509 63.200 -0.432 0.000 0.763 3 S HN 0.640 nan 8.310 nan 0.000 0.512 4 F N 0.525 120.486 119.950 0.018 0.000 2.661 4 F HA 0.414 4.940 4.527 -0.002 0.000 0.306 4 F C 0.332 176.129 175.800 -0.005 0.000 1.094 4 F CA -0.336 57.676 58.000 0.020 0.000 1.254 4 F CB 0.083 39.107 39.000 0.040 0.000 1.040 4 F HN -0.018 nan 8.300 nan 0.000 0.562 5 L N 0.653 121.905 121.223 0.050 0.000 2.343 5 L HA 0.344 4.682 4.340 -0.002 0.000 0.275 5 L C 0.337 177.248 176.870 0.069 0.000 1.056 5 L CA -0.983 53.846 54.840 -0.018 0.000 0.804 5 L CB 0.958 42.822 42.059 -0.325 0.000 1.203 5 L HN -0.115 nan 8.230 nan 0.000 0.440 6 K N 2.057 122.549 120.400 0.153 0.000 2.402 6 K HA -0.017 4.302 4.320 -0.002 0.000 0.285 6 K C 0.647 177.343 176.600 0.160 0.000 1.054 6 K CA 0.074 56.441 56.287 0.134 0.000 1.001 6 K CB 0.985 33.563 32.500 0.129 0.000 0.946 6 K HN 0.457 nan 8.250 nan 0.000 0.473 7 K N 1.615 122.073 120.400 0.095 0.000 2.062 7 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 7 K C 0.611 177.262 176.600 0.085 0.000 1.051 7 K CA 1.245 57.587 56.287 0.091 0.000 0.941 7 K CB 0.332 32.859 32.500 0.045 0.000 0.719 7 K HN 0.764 nan 8.250 nan 0.000 0.440 8 T N -2.092 112.500 114.554 0.063 0.000 2.906 8 T HA 0.557 4.906 4.350 -0.002 0.000 0.295 8 T C -0.755 173.975 174.700 0.049 0.000 1.061 8 T CA -0.986 61.145 62.100 0.051 0.000 1.000 8 T CB 1.920 70.807 68.868 0.031 0.000 1.103 8 T HN 0.089 nan 8.240 nan 0.000 0.486 9 M N 2.912 122.547 119.600 0.057 0.000 2.271 9 M HA 0.465 4.944 4.480 -0.002 0.000 0.285 9 M C -2.858 173.494 176.300 0.088 0.000 1.059 9 M CA -1.951 53.389 55.300 0.067 0.000 0.940 9 M CB 2.543 35.185 32.600 0.069 0.000 1.636 9 M HN 0.505 nan 8.290 nan 0.000 0.460 10 P HA 0.488 nan 4.420 nan 0.000 0.276 10 P C -1.579 175.767 177.300 0.076 0.000 1.252 10 P CA -0.050 63.020 63.100 -0.049 0.000 0.802 10 P CB 0.544 32.204 31.700 -0.066 0.000 1.035 11 F N -2.228 117.721 119.950 -0.002 0.000 2.645 11 F HA 0.730 5.256 4.527 -0.002 0.000 0.310 11 F C -0.948 174.855 175.800 0.004 0.000 1.102 11 F CA -1.216 56.784 58.000 -0.001 0.000 0.952 11 F CB 1.706 40.704 39.000 -0.004 0.000 1.326 11 F HN 0.070 nan 8.300 nan 0.000 0.456 12 K N 0.703 121.246 120.400 0.237 0.000 2.426 12 K HA 0.716 5.035 4.320 -0.002 0.000 0.251 12 K C -1.297 175.410 176.600 0.179 0.000 0.941 12 K CA -1.024 55.351 56.287 0.147 0.000 0.808 12 K CB 2.488 35.030 32.500 0.070 0.000 1.265 12 K HN 0.887 nan 8.250 nan 0.000 0.432 13 T N 0.201 114.845 114.554 0.149 0.000 2.903 13 T HA 0.489 4.838 4.350 -0.002 0.000 0.299 13 T C -1.376 173.375 174.700 0.084 0.000 1.093 13 T CA -0.400 61.770 62.100 0.117 0.000 1.002 13 T CB 1.706 70.657 68.868 0.138 0.000 1.127 13 T HN 0.456 nan 8.240 nan 0.000 0.488 14 T N 3.830 118.422 114.554 0.064 0.000 2.848 14 T HA 0.651 5.000 4.350 -0.002 0.000 0.285 14 T C -0.755 173.970 174.700 0.041 0.000 0.995 14 T CA -0.454 61.676 62.100 0.051 0.000 0.970 14 T CB 0.640 69.530 68.868 0.037 0.000 0.976 14 T HN 0.538 nan 8.240 nan 0.000 0.441 15 I N 2.469 123.065 120.570 0.043 0.000 2.466 15 I HA 0.519 4.688 4.170 -0.002 0.000 0.289 15 I C -0.179 175.895 176.117 -0.072 0.000 1.026 15 I CA -0.702 60.614 61.300 0.027 0.000 1.078 15 I CB 2.174 40.243 38.000 0.115 0.000 1.249 15 I HN 0.555 nan 8.210 nan 0.000 0.429 16 E N 4.313 124.413 120.200 -0.167 0.000 2.275 16 E HA 0.784 5.133 4.350 -0.002 0.000 0.270 16 E C -0.971 175.339 176.600 -0.484 0.000 0.882 16 E CA -0.567 55.623 56.400 -0.350 0.000 0.758 16 E CB 2.434 32.052 29.700 -0.136 0.000 1.195 16 E HN 0.815 nan 8.360 nan 0.000 0.419 17 G N 1.341 109.565 108.800 -0.960 0.000 2.489 17 G HA2 0.494 4.453 3.960 -0.002 0.000 0.305 17 G HA3 0.494 4.453 3.960 -0.002 0.000 0.305 17 G C -1.319 173.208 174.900 -0.622 0.000 1.311 17 G CA -0.515 44.172 45.100 -0.688 0.000 0.813 17 G HN 0.395 nan 8.290 nan 0.000 0.480 18 T N -0.342 114.148 114.554 -0.106 0.000 2.971 18 T HA 0.614 4.963 4.350 -0.002 0.000 0.304 18 T C -1.182 173.639 174.700 0.201 0.000 1.038 18 T CA -0.379 61.812 62.100 0.153 0.000 1.007 18 T CB 1.937 70.888 68.868 0.140 0.000 1.055 18 T HN 0.666 nan 8.240 nan 0.000 0.451 19 V N 3.616 123.681 119.914 0.252 0.000 2.525 19 V HA 0.397 4.516 4.120 -0.002 0.000 0.299 19 V C -0.066 176.075 176.094 0.078 0.000 1.034 19 V CA -1.023 61.275 62.300 -0.004 0.000 0.863 19 V CB 1.462 32.986 31.823 -0.499 0.000 0.999 19 V HN 1.003 nan 8.190 nan 0.000 0.423 20 N N 3.860 122.581 118.700 0.034 0.000 2.716 20 N HA -0.210 4.529 4.740 -0.002 0.000 0.250 20 N C 1.128 176.636 175.510 -0.004 0.000 1.033 20 N CA 1.848 54.933 53.050 0.058 0.000 0.727 20 N CB -0.943 37.617 38.487 0.121 0.000 0.950 20 N HN 1.546 nan 8.380 nan 0.000 0.541 21 G N -1.802 106.996 108.800 -0.004 0.000 2.159 21 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.256 21 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.256 21 G C -0.350 174.500 174.900 -0.083 0.000 0.977 21 G CA 0.405 45.464 45.100 -0.070 0.000 0.652 21 G HN 0.679 nan 8.290 nan 0.000 0.531 22 H N -0.693 118.506 119.070 0.215 0.000 2.556 22 H HA 0.407 4.962 4.556 -0.001 0.000 0.310 22 H C -0.296 175.280 175.328 0.413 0.000 1.057 22 H CA -0.696 55.535 56.048 0.305 0.000 1.264 22 H CB 0.943 30.930 29.762 0.375 0.000 1.404 22 H HN 0.291 nan 8.280 nan 0.000 0.462 23 Y N 5.360 125.854 120.300 0.323 0.000 2.309 23 Y HA 0.308 4.858 4.550 0.000 0.000 0.327 23 Y C -0.892 175.218 175.900 0.350 0.000 1.172 23 Y CA -0.736 57.498 58.100 0.224 0.000 1.280 23 Y CB 0.320 38.834 38.460 0.090 0.000 1.234 23 Y HN 0.502 nan 8.280 nan 0.000 0.512 24 F N 2.997 122.542 119.950 -0.674 0.000 2.645 24 F HA 0.684 5.210 4.527 -0.001 0.000 0.310 24 F C -1.769 173.644 175.800 -0.646 0.000 1.102 24 F CA -1.398 56.324 58.000 -0.463 0.000 0.952 24 F CB 1.647 40.588 39.000 -0.099 0.000 1.326 24 F HN 0.384 nan 8.300 nan 0.000 0.456 25 K N 1.749 122.025 120.400 -0.206 0.000 2.464 25 K HA 0.793 5.112 4.320 -0.002 0.000 0.253 25 K C -2.030 174.623 176.600 0.089 0.000 0.933 25 K CA -0.433 55.775 56.287 -0.131 0.000 0.801 25 K CB 2.122 34.580 32.500 -0.069 0.000 1.271 25 K HN 0.986 nan 8.250 nan 0.000 0.430 26 C N 1.561 120.928 119.300 0.112 0.000 2.707 26 C HA 0.705 5.164 4.460 -0.002 0.000 0.313 26 C C -0.294 174.753 174.990 0.094 0.000 1.209 26 C CA -0.664 58.437 59.018 0.137 0.000 1.635 26 C CB 1.441 29.310 27.740 0.215 0.000 2.206 26 C HN 0.915 nan 8.230 nan 0.000 0.485 27 T N -0.584 114.019 114.554 0.082 0.000 2.924 27 T HA 0.915 5.264 4.350 -0.002 0.000 0.291 27 T C -0.369 174.377 174.700 0.076 0.000 1.045 27 T CA -0.400 61.742 62.100 0.071 0.000 1.015 27 T CB 2.016 70.913 68.868 0.048 0.000 1.103 27 T HN 1.314 nan 8.240 nan 0.000 0.496 28 G N 0.479 109.327 108.800 0.080 0.000 2.718 28 G HA2 0.642 4.601 3.960 -0.002 0.000 0.295 28 G HA3 0.642 4.601 3.960 -0.002 0.000 0.295 28 G C -1.881 173.055 174.900 0.061 0.000 1.421 28 G CA -0.943 44.209 45.100 0.087 0.000 0.902 28 G HN 0.746 nan 8.290 nan 0.000 0.501 29 K N -0.218 120.181 120.400 -0.000 0.000 2.501 29 K HA 0.726 5.045 4.320 -0.002 0.000 0.252 29 K C -0.518 175.908 176.600 -0.290 0.000 0.934 29 K CA -0.712 55.502 56.287 -0.122 0.000 0.797 29 K CB 2.759 35.197 32.500 -0.104 0.000 1.270 29 K HN 0.941 nan 8.250 nan 0.000 0.431 30 G N 1.262 109.606 108.800 -0.760 0.000 2.645 30 G HA2 0.449 4.408 3.960 -0.002 0.000 0.292 30 G HA3 0.449 4.408 3.960 -0.002 0.000 0.292 30 G C -1.607 172.578 174.900 -1.191 0.000 1.415 30 G CA -0.397 44.079 45.100 -1.040 0.000 0.785 30 G HN 0.418 nan 8.290 nan 0.000 0.483 31 E N -1.292 118.522 120.200 -0.643 0.000 2.331 31 E HA 0.599 4.948 4.350 -0.002 0.000 0.275 31 E C -0.685 175.962 176.600 0.077 0.000 0.895 31 E CA -0.773 55.478 56.400 -0.248 0.000 0.753 31 E CB 2.657 32.274 29.700 -0.138 0.000 1.216 31 E HN 0.844 nan 8.360 nan 0.000 0.434 32 G N 1.010 109.922 108.800 0.187 0.000 2.725 32 G HA2 0.338 4.296 3.960 -0.002 0.000 0.288 32 G HA3 0.338 4.296 3.960 -0.002 0.000 0.288 32 G C -1.349 173.605 174.900 0.090 0.000 1.399 32 G CA -0.791 44.410 45.100 0.169 0.000 0.859 32 G HN 0.470 nan 8.290 nan 0.000 0.479 33 N N 0.981 119.718 118.700 0.062 0.000 2.501 33 N HA 0.397 5.136 4.740 -0.002 0.000 0.245 33 N C -1.198 174.314 175.510 0.003 0.000 0.974 33 N CA -2.074 51.005 53.050 0.049 0.000 0.941 33 N CB 2.235 40.757 38.487 0.058 0.000 1.122 33 N HN 0.101 nan 8.380 nan 0.000 0.507 34 P HA -0.137 nan 4.420 nan 0.000 0.216 34 P C 0.442 177.505 177.300 -0.396 0.000 1.150 34 P CA 1.327 64.262 63.100 -0.274 0.000 0.837 34 P CB 0.064 31.506 31.700 -0.429 0.000 0.786 35 F N -0.071 119.875 119.950 -0.007 0.000 2.619 35 F HA 0.081 4.607 4.527 -0.002 0.000 0.293 35 F C 2.289 178.088 175.800 -0.002 0.000 1.119 35 F CA 0.512 58.504 58.000 -0.014 0.000 1.445 35 F CB -0.317 38.662 39.000 -0.034 0.000 1.119 35 F HN -0.172 nan 8.300 nan 0.000 0.573 36 E N 0.032 120.312 120.200 0.133 0.000 2.442 36 E HA 0.094 4.443 4.350 -0.002 0.000 0.195 36 E C 1.782 178.408 176.600 0.044 0.000 1.030 36 E CA 0.800 57.251 56.400 0.084 0.000 0.869 36 E CB -0.221 29.522 29.700 0.071 0.000 0.857 36 E HN 0.334 nan 8.360 nan 0.000 0.505 37 G N 2.477 111.286 108.800 0.015 0.000 2.198 37 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.257 37 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.257 37 G C 0.376 175.279 174.900 0.005 0.000 1.042 37 G CA 0.862 45.957 45.100 -0.008 0.000 0.791 37 G HN 0.354 nan 8.290 nan 0.000 0.502 38 T N -2.817 111.748 114.554 0.019 0.000 2.924 38 T HA 0.834 5.183 4.350 -0.002 0.000 0.291 38 T C -0.593 174.140 174.700 0.055 0.000 1.045 38 T CA 0.162 62.282 62.100 0.033 0.000 1.015 38 T CB 2.639 71.529 68.868 0.036 0.000 1.103 38 T HN 1.412 nan 8.240 nan 0.000 0.496 39 Q N 0.032 119.877 119.800 0.076 0.000 2.702 39 Q HA 0.670 5.009 4.340 -0.002 0.000 0.289 39 Q C -1.813 174.271 176.000 0.140 0.000 0.923 39 Q CA -1.062 54.827 55.803 0.143 0.000 0.787 39 Q CB 1.918 30.772 28.738 0.193 0.000 1.476 39 Q HN 0.785 nan 8.270 nan 0.000 0.402 40 E N 1.362 121.664 120.200 0.171 0.000 2.331 40 E HA 0.681 5.030 4.350 -0.002 0.000 0.275 40 E C -1.553 175.120 176.600 0.120 0.000 0.895 40 E CA -0.661 55.807 56.400 0.112 0.000 0.753 40 E CB 2.340 32.066 29.700 0.042 0.000 1.216 40 E HN 0.654 nan 8.360 nan 0.000 0.434 41 M N 1.429 121.097 119.600 0.113 0.000 2.578 41 M HA 0.547 5.026 4.480 -0.002 0.000 0.276 41 M C -1.899 174.423 176.300 0.037 0.000 1.245 41 M CA -0.960 54.387 55.300 0.079 0.000 0.871 41 M CB 2.283 35.063 32.600 0.299 0.000 1.722 41 M HN 0.272 nan 8.290 nan 0.000 0.473 42 K N 2.268 122.668 120.400 -0.000 0.000 2.274 42 K HA 0.724 5.043 4.320 -0.002 0.000 0.262 42 K C -2.014 174.589 176.600 0.005 0.000 0.961 42 K CA -0.537 55.738 56.287 -0.020 0.000 0.833 42 K CB 1.450 33.923 32.500 -0.045 0.000 1.102 42 K HN 0.765 nan 8.250 nan 0.000 0.436 43 I N 3.114 123.678 120.570 -0.011 0.000 2.441 43 I HA 0.274 4.443 4.170 -0.002 0.000 0.295 43 I C -0.425 175.669 176.117 -0.037 0.000 0.994 43 I CA -0.423 60.894 61.300 0.028 0.000 1.144 43 I CB 1.938 40.017 38.000 0.132 0.000 1.314 43 I HN 0.523 nan 8.210 nan 0.000 0.445 44 E N 4.733 124.936 120.200 0.006 0.000 2.210 44 E HA 0.478 4.827 4.350 -0.002 0.000 0.266 44 E C -1.301 175.318 176.600 0.031 0.000 0.883 44 E CA -0.899 55.494 56.400 -0.012 0.000 0.761 44 E CB 2.765 32.460 29.700 -0.009 0.000 1.156 44 E HN 0.235 nan 8.360 nan 0.000 0.412 45 V N 4.854 124.778 119.914 0.016 0.000 2.408 45 V HA 0.093 4.212 4.120 -0.002 0.000 0.267 45 V C 1.047 177.165 176.094 0.039 0.000 1.047 45 V CA 0.134 62.465 62.300 0.051 0.000 0.937 45 V CB 0.190 32.024 31.823 0.018 0.000 0.999 45 V HN 0.668 nan 8.190 nan 0.000 0.472 46 I N 0.811 121.416 120.570 0.059 0.000 3.941 46 I HA 0.471 4.640 4.170 -0.002 0.000 0.321 46 I C 0.466 176.624 176.117 0.068 0.000 1.284 46 I CA 0.326 61.657 61.300 0.051 0.000 1.226 46 I CB 0.356 38.385 38.000 0.048 0.000 1.045 46 I HN 0.500 nan 8.210 nan 0.000 0.420 47 E N 1.084 121.336 120.200 0.087 0.000 2.331 47 E HA 0.480 4.829 4.350 -0.002 0.000 0.275 47 E C 0.015 176.694 176.600 0.132 0.000 0.895 47 E CA -0.430 56.044 56.400 0.123 0.000 0.753 47 E CB 2.045 31.859 29.700 0.190 0.000 1.216 47 E HN 0.218 nan 8.360 nan 0.000 0.434 48 G N 1.768 110.658 108.800 0.150 0.000 2.148 48 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.254 48 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.254 48 G C 0.429 175.363 174.900 0.056 0.000 0.981 48 G CA -0.040 45.153 45.100 0.155 0.000 0.670 48 G HN 0.727 nan 8.290 nan 0.000 0.528 49 G N 0.038 108.853 108.800 0.024 0.000 2.448 49 G HA2 0.668 4.627 3.960 -0.002 0.000 0.285 49 G HA3 0.668 4.627 3.960 -0.002 0.000 0.285 49 G C -1.382 173.496 174.900 -0.035 0.000 1.176 49 G CA -0.589 44.488 45.100 -0.038 0.000 0.852 49 G HN 0.288 nan 8.290 nan 0.000 0.530 50 P HA 0.266 nan 4.420 nan 0.000 0.275 50 P C -0.020 177.161 177.300 -0.198 0.000 1.228 50 P CA -0.565 62.463 63.100 -0.120 0.000 0.786 50 P CB 0.806 32.443 31.700 -0.105 0.000 0.927 51 L N 4.288 125.321 121.223 -0.317 0.000 2.499 51 L HA 0.083 4.422 4.340 -0.002 0.000 0.273 51 L C -1.075 175.457 176.870 -0.563 0.000 1.195 51 L CA -1.022 53.447 54.840 -0.619 0.000 0.882 51 L CB 0.084 41.570 42.059 -0.955 0.000 1.133 51 L HN 0.393 nan 8.230 nan 0.000 0.483 52 P HA 0.063 nan 4.420 nan 0.000 0.255 52 P C -0.710 176.460 177.300 -0.217 0.000 1.357 52 P CA 0.281 63.154 63.100 -0.378 0.000 0.839 52 P CB -0.168 31.217 31.700 -0.526 0.000 1.356 53 F N -2.447 117.395 119.950 -0.179 0.000 2.664 53 F HA 0.798 5.323 4.527 -0.002 0.000 0.317 53 F C -0.664 175.100 175.800 -0.059 0.000 1.108 53 F CA -2.454 55.480 58.000 -0.110 0.000 0.957 53 F CB 0.366 39.295 39.000 -0.118 0.000 1.365 53 F HN -0.211 nan 8.300 nan 0.000 0.475 54 A N 1.367 124.348 122.820 0.268 0.000 2.492 54 A HA 0.234 4.553 4.320 -0.002 0.000 0.254 54 A C 0.571 178.326 177.584 0.284 0.000 1.091 54 A CA -0.250 51.942 52.037 0.257 0.000 0.768 54 A CB -0.595 18.583 19.000 0.297 0.000 1.028 54 A HN 0.959 nan 8.150 nan 0.000 0.498 55 F N 2.557 122.503 119.950 -0.007 0.000 2.250 55 F HA -0.243 4.283 4.527 -0.002 0.000 0.301 55 F C 1.839 177.616 175.800 -0.039 0.000 1.077 55 F CA 2.444 60.386 58.000 -0.097 0.000 1.348 55 F CB -0.355 38.509 39.000 -0.226 0.000 1.040 55 F HN 0.857 nan 8.300 nan 0.000 0.509 56 H N 0.224 119.322 119.070 0.046 0.000 2.460 56 H HA -0.189 4.366 4.556 -0.002 0.000 0.297 56 H C 2.225 177.478 175.328 -0.125 0.000 1.103 56 H CA 2.031 58.067 56.048 -0.021 0.000 1.292 56 H CB -0.752 29.032 29.762 0.038 0.000 1.376 56 H HN 0.560 nan 8.280 nan 0.000 0.531 57 I N -1.604 118.965 120.570 -0.002 0.000 3.001 57 I HA -0.086 4.083 4.170 -0.002 0.000 0.268 57 I C 1.096 177.117 176.117 -0.159 0.000 1.267 57 I CA 1.237 62.494 61.300 -0.071 0.000 1.472 57 I CB -0.142 37.805 38.000 -0.088 0.000 1.089 57 I HN 0.137 nan 8.210 nan 0.000 0.468 58 L N 0.133 121.162 121.223 -0.323 0.000 2.567 58 L HA 0.152 4.491 4.340 -0.002 0.000 0.225 58 L C 2.373 179.028 176.870 -0.358 0.000 1.119 58 L CA 0.025 54.639 54.840 -0.377 0.000 0.871 58 L CB -0.287 41.419 42.059 -0.588 0.000 1.036 58 L HN 0.141 nan 8.230 nan 0.000 0.459 59 S N 0.304 115.813 115.700 -0.318 0.000 2.370 59 S HA -0.186 4.283 4.470 -0.002 0.000 0.226 59 S C 2.099 176.664 174.600 -0.059 0.000 1.033 59 S CA 2.180 60.296 58.200 -0.139 0.000 1.011 59 S CB -0.327 62.857 63.200 -0.027 0.000 0.852 59 S HN 0.636 nan 8.310 nan 0.000 0.457 60 T N -0.747 113.772 114.554 -0.057 0.000 3.085 60 T HA 0.134 4.483 4.350 -0.002 0.000 0.263 60 T C 1.508 176.183 174.700 -0.041 0.000 1.127 60 T CA 0.946 63.023 62.100 -0.038 0.000 1.103 60 T CB -0.148 68.701 68.868 -0.032 0.000 0.921 60 T HN 0.221 nan 8.240 nan 0.000 0.510 61 S N 0.094 115.766 115.700 -0.047 0.000 2.524 61 S HA 0.237 4.706 4.470 -0.002 0.000 0.216 61 S C 1.296 175.888 174.600 -0.013 0.000 0.987 61 S CA -0.519 57.664 58.200 -0.028 0.000 0.909 61 S CB -0.378 62.812 63.200 -0.016 0.000 0.781 61 S HN 0.600 nan 8.310 nan 0.000 0.521 62 C N 0.000 119.298 119.300 -0.003 0.000 2.653 62 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 62 C CA 0.000 59.046 59.018 0.046 0.000 1.963 62 C CB 0.000 27.804 27.740 0.106 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568