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 2a50_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 0.000 175.275 175.328 -0.089 0.000 0.993 -1 H CA 0.000 56.007 56.048 -0.068 0.000 1.023 -1 H CB 0.000 29.735 29.762 -0.045 0.000 1.292 0 G N 1.213 109.726 108.800 -0.479 0.000 4.039 0 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.220 0 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.220 0 G C 0.530 175.293 174.900 -0.228 0.000 1.391 0 G CA 1.017 45.926 45.100 -0.319 0.000 0.920 0 G HN 1.536 nan 8.290 nan 0.000 0.599 1 S N -1.385 114.320 115.700 0.008 0.000 2.611 1 S HA 0.801 5.270 4.470 -0.002 0.000 0.268 1 S C 0.830 175.620 174.600 0.316 0.000 1.156 1 S CA 0.621 58.906 58.200 0.141 0.000 0.817 1 S CB 1.109 64.414 63.200 0.175 0.000 1.122 1 S HN 1.968 nan 8.310 nan 0.000 0.466 2 A N 1.276 124.201 122.820 0.175 0.000 2.070 2 A HA 0.086 4.405 4.320 -0.002 0.000 0.220 2 A C 1.975 179.564 177.584 0.008 0.000 1.159 2 A CA 1.821 53.904 52.037 0.077 0.000 0.656 2 A CB -1.364 17.649 19.000 0.021 0.000 0.800 2 A HN 0.983 nan 8.150 nan 0.000 0.453 3 S N -0.925 114.746 115.700 -0.049 0.000 2.465 3 S HA -0.088 4.381 4.470 -0.002 0.000 0.241 3 S C 0.858 175.124 174.600 -0.555 0.000 1.000 3 S CA 1.131 59.141 58.200 -0.317 0.000 0.964 3 S CB -0.436 62.479 63.200 -0.475 0.000 0.763 3 S HN 0.644 nan 8.310 nan 0.000 0.512 4 F N 0.640 120.609 119.950 0.033 0.000 2.678 4 F HA 0.402 4.928 4.527 -0.002 0.000 0.305 4 F C 0.386 176.194 175.800 0.012 0.000 1.090 4 F CA -0.261 57.760 58.000 0.034 0.000 1.272 4 F CB 0.057 39.088 39.000 0.052 0.000 1.060 4 F HN -0.010 nan 8.300 nan 0.000 0.576 5 L N 0.666 121.920 121.223 0.053 0.000 2.343 5 L HA 0.332 4.671 4.340 -0.002 0.000 0.275 5 L C 0.305 177.215 176.870 0.067 0.000 1.056 5 L CA -0.980 53.855 54.840 -0.009 0.000 0.804 5 L CB 1.023 42.923 42.059 -0.265 0.000 1.203 5 L HN -0.115 nan 8.230 nan 0.000 0.440 6 K N 2.020 122.504 120.400 0.141 0.000 2.447 6 K HA -0.033 4.286 4.320 -0.002 0.000 0.281 6 K C 0.631 177.318 176.600 0.146 0.000 1.031 6 K CA 0.115 56.477 56.287 0.125 0.000 1.019 6 K CB 1.020 33.595 32.500 0.125 0.000 0.918 6 K HN 0.459 nan 8.250 nan 0.000 0.476 7 K N 1.471 121.923 120.400 0.087 0.000 2.044 7 K HA -0.069 4.250 4.320 -0.002 0.000 0.204 7 K C 0.607 177.254 176.600 0.079 0.000 1.049 7 K CA 1.210 57.546 56.287 0.083 0.000 0.945 7 K CB 0.345 32.870 32.500 0.041 0.000 0.724 7 K HN 0.790 nan 8.250 nan 0.000 0.440 8 T N -1.986 112.605 114.554 0.060 0.000 2.906 8 T HA 0.555 4.904 4.350 -0.002 0.000 0.295 8 T C -0.731 174.001 174.700 0.053 0.000 1.075 8 T CA -0.991 61.141 62.100 0.053 0.000 1.005 8 T CB 1.943 70.833 68.868 0.037 0.000 1.136 8 T HN 0.109 nan 8.240 nan 0.000 0.498 9 M N 2.751 122.389 119.600 0.064 0.000 2.324 9 M HA 0.521 5.000 4.480 -0.002 0.000 0.288 9 M C -2.900 173.468 176.300 0.113 0.000 1.097 9 M CA -1.974 53.372 55.300 0.075 0.000 0.928 9 M CB 2.620 35.260 32.600 0.067 0.000 1.648 9 M HN 0.496 nan 8.290 nan 0.000 0.460 10 P HA 0.545 nan 4.420 nan 0.000 0.281 10 P C -1.668 175.730 177.300 0.163 0.000 1.264 10 P CA -0.170 62.947 63.100 0.029 0.000 0.824 10 P CB 0.760 32.444 31.700 -0.026 0.000 1.092 11 F N -2.171 117.778 119.950 -0.002 0.000 2.645 11 F HA 0.760 5.286 4.527 -0.002 0.000 0.310 11 F C -0.927 174.876 175.800 0.005 0.000 1.102 11 F CA -1.186 56.813 58.000 -0.000 0.000 0.952 11 F CB 1.839 40.838 39.000 -0.003 0.000 1.326 11 F HN 0.062 nan 8.300 nan 0.000 0.456 12 K N 0.587 121.125 120.400 0.229 0.000 2.469 12 K HA 0.688 5.007 4.320 -0.002 0.000 0.254 12 K C -1.389 175.317 176.600 0.177 0.000 0.939 12 K CA -0.998 55.366 56.287 0.128 0.000 0.812 12 K CB 2.536 35.074 32.500 0.062 0.000 1.301 12 K HN 0.865 nan 8.250 nan 0.000 0.433 13 T N 0.413 115.055 114.554 0.147 0.000 2.903 13 T HA 0.538 4.887 4.350 -0.002 0.000 0.299 13 T C -1.479 173.275 174.700 0.091 0.000 1.093 13 T CA -0.518 61.659 62.100 0.129 0.000 1.002 13 T CB 1.501 70.466 68.868 0.162 0.000 1.127 13 T HN 0.693 nan 8.240 nan 0.000 0.488 14 T N 1.605 116.203 114.554 0.073 0.000 2.848 14 T HA 0.775 5.124 4.350 -0.002 0.000 0.285 14 T C -0.769 173.961 174.700 0.051 0.000 0.995 14 T CA -0.722 61.413 62.100 0.058 0.000 0.970 14 T CB 0.668 69.560 68.868 0.041 0.000 0.976 14 T HN 0.521 nan 8.240 nan 0.000 0.441 15 I N 1.919 122.519 120.570 0.051 0.000 2.498 15 I HA 0.567 4.736 4.170 -0.002 0.000 0.290 15 I C -0.346 175.720 176.117 -0.085 0.000 1.032 15 I CA -0.755 60.563 61.300 0.031 0.000 1.073 15 I CB 2.316 40.398 38.000 0.136 0.000 1.251 15 I HN 0.766 nan 8.210 nan 0.000 0.426 16 E N 4.154 124.242 120.200 -0.187 0.000 2.292 16 E HA 0.789 5.138 4.350 -0.002 0.000 0.272 16 E C -1.136 175.149 176.600 -0.525 0.000 0.881 16 E CA -0.624 55.545 56.400 -0.384 0.000 0.754 16 E CB 2.592 32.206 29.700 -0.144 0.000 1.201 16 E HN 0.832 nan 8.360 nan 0.000 0.425 17 G N 1.119 109.306 108.800 -1.022 0.000 2.576 17 G HA2 0.504 4.463 3.960 -0.002 0.000 0.290 17 G HA3 0.504 4.463 3.960 -0.002 0.000 0.290 17 G C -1.165 173.389 174.900 -0.577 0.000 1.442 17 G CA -0.452 44.193 45.100 -0.757 0.000 0.792 17 G HN 0.489 nan 8.290 nan 0.000 0.491 18 T N -2.341 112.169 114.554 -0.075 0.000 2.876 18 T HA 0.738 5.087 4.350 -0.002 0.000 0.289 18 T C -1.094 173.717 174.700 0.184 0.000 1.014 18 T CA -0.856 61.332 62.100 0.145 0.000 0.986 18 T CB 2.021 70.972 68.868 0.138 0.000 1.021 18 T HN 0.909 nan 8.240 nan 0.000 0.458 19 V N 2.916 122.962 119.914 0.220 0.000 2.524 19 V HA 0.433 4.552 4.120 -0.002 0.000 0.297 19 V C -0.209 175.908 176.094 0.039 0.000 1.035 19 V CA -1.029 61.252 62.300 -0.031 0.000 0.867 19 V CB 1.121 32.603 31.823 -0.568 0.000 1.004 19 V HN 1.058 nan 8.190 nan 0.000 0.426 20 N N 3.820 122.529 118.700 0.014 0.000 2.721 20 N HA -0.209 4.530 4.740 -0.002 0.000 0.249 20 N C 1.155 176.733 175.510 0.113 0.000 1.072 20 N CA 1.989 55.067 53.050 0.048 0.000 0.710 20 N CB -0.990 37.516 38.487 0.032 0.000 0.993 20 N HN 1.557 nan 8.380 nan 0.000 0.547 21 G N -1.662 107.213 108.800 0.125 0.000 2.199 21 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.254 21 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.254 21 G C -0.201 174.824 174.900 0.209 0.000 0.982 21 G CA 0.470 45.654 45.100 0.139 0.000 0.632 21 G HN 0.761 nan 8.290 nan 0.000 0.529 22 H N -0.162 119.024 119.070 0.193 0.000 2.652 22 H HA 0.467 5.022 4.556 -0.001 0.000 0.298 22 H C -0.386 175.170 175.328 0.380 0.000 1.076 22 H CA -0.630 55.583 56.048 0.275 0.000 1.360 22 H CB 0.473 30.422 29.762 0.312 0.000 1.421 22 H HN 0.240 nan 8.280 nan 0.000 0.464 23 Y N 7.353 127.574 120.300 -0.132 0.000 2.346 23 Y HA 0.270 4.820 4.550 0.000 0.000 0.330 23 Y C -1.205 174.735 175.900 0.066 0.000 1.178 23 Y CA -0.292 57.779 58.100 -0.048 0.000 1.331 23 Y CB 0.196 38.590 38.460 -0.111 0.000 1.253 23 Y HN 0.542 nan 8.280 nan 0.000 0.529 24 F N 2.963 122.425 119.950 -0.813 0.000 2.686 24 F HA 0.693 5.219 4.527 -0.001 0.000 0.311 24 F C -1.852 173.561 175.800 -0.644 0.000 1.128 24 F CA -1.425 56.278 58.000 -0.494 0.000 0.946 24 F CB 1.643 40.644 39.000 0.002 0.000 1.336 24 F HN 0.376 nan 8.300 nan 0.000 0.457 25 K N 1.682 121.959 120.400 -0.204 0.000 2.468 25 K HA 0.789 5.108 4.320 -0.002 0.000 0.252 25 K C -2.048 174.616 176.600 0.106 0.000 0.932 25 K CA -0.399 55.805 56.287 -0.137 0.000 0.794 25 K CB 2.109 34.571 32.500 -0.064 0.000 1.241 25 K HN 0.988 nan 8.250 nan 0.000 0.428 26 C N 1.386 120.761 119.300 0.126 0.000 2.889 26 C HA 0.720 5.179 4.460 -0.002 0.000 0.307 26 C C -0.312 174.740 174.990 0.104 0.000 1.251 26 C CA -0.678 58.433 59.018 0.154 0.000 1.593 26 C CB 1.524 29.408 27.740 0.240 0.000 2.104 26 C HN 0.921 nan 8.230 nan 0.000 0.476 27 T N -0.739 113.868 114.554 0.088 0.000 2.930 27 T HA 0.926 5.275 4.350 -0.002 0.000 0.290 27 T C -0.382 174.361 174.700 0.072 0.000 1.052 27 T CA -0.353 61.790 62.100 0.071 0.000 1.017 27 T CB 2.018 70.914 68.868 0.047 0.000 1.137 27 T HN 1.396 nan 8.240 nan 0.000 0.511 28 G N 0.135 108.975 108.800 0.067 0.000 2.698 28 G HA2 0.622 4.581 3.960 -0.002 0.000 0.293 28 G HA3 0.622 4.581 3.960 -0.002 0.000 0.293 28 G C -2.015 172.894 174.900 0.015 0.000 1.437 28 G CA -1.034 44.099 45.100 0.056 0.000 0.852 28 G HN 0.844 nan 8.290 nan 0.000 0.499 29 K N 0.009 120.371 120.400 -0.064 0.000 2.525 29 K HA 0.730 5.049 4.320 -0.002 0.000 0.254 29 K C -0.465 175.908 176.600 -0.379 0.000 0.934 29 K CA -0.450 55.725 56.287 -0.187 0.000 0.802 29 K CB 2.132 34.555 32.500 -0.129 0.000 1.295 29 K HN 1.151 nan 8.250 nan 0.000 0.433 30 G N 1.633 109.941 108.800 -0.820 0.000 2.682 30 G HA2 0.455 4.414 3.960 -0.002 0.000 0.303 30 G HA3 0.455 4.414 3.960 -0.002 0.000 0.303 30 G C -1.800 172.471 174.900 -1.048 0.000 1.341 30 G CA -0.489 43.975 45.100 -1.060 0.000 0.784 30 G HN 0.566 nan 8.290 nan 0.000 0.497 31 E N -1.620 118.225 120.200 -0.590 0.000 2.392 31 E HA 0.608 4.957 4.350 -0.002 0.000 0.279 31 E C -0.599 176.083 176.600 0.136 0.000 0.964 31 E CA -0.681 55.629 56.400 -0.149 0.000 0.777 31 E CB 2.187 31.827 29.700 -0.100 0.000 1.249 31 E HN 1.029 nan 8.360 nan 0.000 0.449 32 G N 1.312 110.238 108.800 0.210 0.000 2.727 32 G HA2 0.323 4.282 3.960 -0.002 0.000 0.289 32 G HA3 0.323 4.282 3.960 -0.002 0.000 0.289 32 G C -1.588 173.365 174.900 0.087 0.000 1.418 32 G CA -0.920 44.279 45.100 0.165 0.000 0.818 32 G HN 0.512 nan 8.290 nan 0.000 0.486 33 N N 0.597 119.330 118.700 0.055 0.000 2.546 33 N HA 0.455 5.194 4.740 -0.002 0.000 0.238 33 N C -1.510 173.995 175.510 -0.009 0.000 0.984 33 N CA -1.925 51.150 53.050 0.042 0.000 0.935 33 N CB 2.410 40.929 38.487 0.053 0.000 1.122 33 N HN 0.045 nan 8.380 nan 0.000 0.510 34 P HA -0.110 nan 4.420 nan 0.000 0.215 34 P C 0.302 177.345 177.300 -0.429 0.000 1.153 34 P CA 1.316 64.237 63.100 -0.298 0.000 0.853 34 P CB 0.103 31.534 31.700 -0.449 0.000 0.788 35 F N -0.482 119.463 119.950 -0.010 0.000 2.569 35 F HA 0.081 4.608 4.527 -0.001 0.000 0.295 35 F C 2.088 177.886 175.800 -0.003 0.000 1.115 35 F CA 0.662 58.653 58.000 -0.015 0.000 1.450 35 F CB -0.529 38.452 39.000 -0.031 0.000 1.107 35 F HN -0.083 nan 8.300 nan 0.000 0.563 36 E N -0.096 120.179 120.200 0.125 0.000 2.435 36 E HA 0.105 4.454 4.350 -0.002 0.000 0.195 36 E C 1.571 178.194 176.600 0.038 0.000 1.029 36 E CA 0.488 56.936 56.400 0.079 0.000 0.865 36 E CB -0.063 29.679 29.700 0.069 0.000 0.833 36 E HN 0.371 nan 8.360 nan 0.000 0.510 37 G N 2.596 111.399 108.800 0.005 0.000 2.198 37 G HA2 -0.279 3.681 3.960 -0.002 0.000 0.257 37 G HA3 -0.279 3.681 3.960 -0.002 0.000 0.257 37 G C 0.262 175.161 174.900 -0.002 0.000 1.042 37 G CA 0.718 45.808 45.100 -0.016 0.000 0.791 37 G HN 0.332 nan 8.290 nan 0.000 0.502 38 T N -2.693 111.869 114.554 0.013 0.000 2.887 38 T HA 0.814 5.163 4.350 -0.002 0.000 0.288 38 T C -0.598 174.134 174.700 0.052 0.000 1.021 38 T CA 0.140 62.258 62.100 0.029 0.000 1.000 38 T CB 2.582 71.470 68.868 0.033 0.000 1.034 38 T HN 1.393 nan 8.240 nan 0.000 0.467 39 Q N 0.418 120.263 119.800 0.076 0.000 2.578 39 Q HA 0.654 4.993 4.340 -0.002 0.000 0.284 39 Q C -1.780 174.310 176.000 0.149 0.000 0.960 39 Q CA -1.059 54.835 55.803 0.151 0.000 0.809 39 Q CB 2.075 30.932 28.738 0.198 0.000 1.462 39 Q HN 0.841 nan 8.270 nan 0.000 0.392 40 E N 1.736 122.040 120.200 0.173 0.000 2.366 40 E HA 0.652 5.001 4.350 -0.002 0.000 0.278 40 E C -1.645 174.998 176.600 0.072 0.000 0.923 40 E CA -0.738 55.728 56.400 0.109 0.000 0.761 40 E CB 2.320 32.042 29.700 0.037 0.000 1.231 40 E HN 0.689 nan 8.360 nan 0.000 0.443 41 M N 1.638 121.281 119.600 0.071 0.000 2.575 41 M HA 0.551 5.030 4.480 -0.002 0.000 0.284 41 M C -1.825 174.465 176.300 -0.017 0.000 1.253 41 M CA -0.972 54.320 55.300 -0.014 0.000 0.861 41 M CB 2.357 35.037 32.600 0.132 0.000 1.733 41 M HN 0.272 nan 8.290 nan 0.000 0.462 42 K N 2.122 122.488 120.400 -0.056 0.000 2.274 42 K HA 0.694 5.013 4.320 -0.002 0.000 0.262 42 K C -2.006 174.575 176.600 -0.032 0.000 0.961 42 K CA -0.564 55.688 56.287 -0.059 0.000 0.833 42 K CB 1.275 33.731 32.500 -0.073 0.000 1.102 42 K HN 0.750 nan 8.250 nan 0.000 0.436 43 I N 3.271 123.810 120.570 -0.051 0.000 2.404 43 I HA 0.248 4.417 4.170 -0.002 0.000 0.293 43 I C -0.494 175.592 176.117 -0.051 0.000 0.992 43 I CA -0.349 60.948 61.300 -0.004 0.000 1.149 43 I CB 1.929 39.968 38.000 0.065 0.000 1.315 43 I HN 0.522 nan 8.210 nan 0.000 0.446 44 E N 4.991 125.192 120.200 0.001 0.000 2.176 44 E HA 0.469 4.818 4.350 -0.002 0.000 0.267 44 E C -1.190 175.433 176.600 0.039 0.000 0.893 44 E CA -0.890 55.506 56.400 -0.007 0.000 0.761 44 E CB 2.539 32.236 29.700 -0.005 0.000 1.133 44 E HN 0.248 nan 8.360 nan 0.000 0.409 45 V N 5.147 125.079 119.914 0.030 0.000 2.427 45 V HA 0.062 4.181 4.120 -0.002 0.000 0.268 45 V C 1.126 177.259 176.094 0.064 0.000 1.046 45 V CA 0.256 62.600 62.300 0.074 0.000 0.970 45 V CB 0.119 31.971 31.823 0.048 0.000 1.001 45 V HN 0.687 nan 8.190 nan 0.000 0.476 46 I N 0.941 121.560 120.570 0.081 0.000 4.035 46 I HA 0.472 4.641 4.170 -0.002 0.000 0.321 46 I C 0.513 176.680 176.117 0.082 0.000 1.289 46 I CA 0.340 61.680 61.300 0.067 0.000 1.236 46 I CB 0.452 38.486 38.000 0.057 0.000 1.076 46 I HN 0.495 nan 8.210 nan 0.000 0.418 47 E N 1.001 121.264 120.200 0.106 0.000 2.314 47 E HA 0.502 4.851 4.350 -0.002 0.000 0.272 47 E C -0.022 176.674 176.600 0.159 0.000 0.884 47 E CA -0.369 56.111 56.400 0.133 0.000 0.753 47 E CB 2.046 31.857 29.700 0.184 0.000 1.213 47 E HN 0.262 nan 8.360 nan 0.000 0.432 48 G N 1.780 110.687 108.800 0.178 0.000 2.159 48 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.256 48 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.256 48 G C 0.415 175.501 174.900 0.309 0.000 0.977 48 G CA -0.145 45.112 45.100 0.261 0.000 0.652 48 G HN 0.731 nan 8.290 nan 0.000 0.531 49 G N 0.281 109.173 108.800 0.154 0.000 2.476 49 G HA2 0.700 4.659 3.960 -0.002 0.000 0.286 49 G HA3 0.700 4.659 3.960 -0.002 0.000 0.286 49 G C -1.067 173.860 174.900 0.046 0.000 1.177 49 G CA -0.381 44.755 45.100 0.060 0.000 0.870 49 G HN 0.350 nan 8.290 nan 0.000 0.528 50 P HA 0.207 nan 4.420 nan 0.000 0.271 50 P C -0.033 177.168 177.300 -0.164 0.000 1.216 50 P CA -0.410 62.644 63.100 -0.076 0.000 0.776 50 P CB 1.055 32.709 31.700 -0.076 0.000 0.881 51 L N 4.609 125.663 121.223 -0.282 0.000 2.540 51 L HA 0.034 4.373 4.340 -0.002 0.000 0.276 51 L C -0.895 175.632 176.870 -0.571 0.000 1.212 51 L CA -1.040 53.444 54.840 -0.593 0.000 0.893 51 L CB -0.055 41.459 42.059 -0.908 0.000 1.138 51 L HN 0.364 nan 8.230 nan 0.000 0.491 52 P HA 0.055 nan 4.420 nan 0.000 0.255 52 P C -0.637 176.575 177.300 -0.147 0.000 1.301 52 P CA 0.305 63.208 63.100 -0.327 0.000 0.817 52 P CB -0.114 31.395 31.700 -0.317 0.000 1.259 53 F N -2.196 117.660 119.950 -0.157 0.000 2.629 53 F HA 0.806 5.331 4.527 -0.002 0.000 0.316 53 F C -0.572 175.196 175.800 -0.052 0.000 1.081 53 F CA -2.475 55.465 58.000 -0.101 0.000 0.954 53 F CB 0.425 39.357 39.000 -0.113 0.000 1.337 53 F HN -0.214 nan 8.300 nan 0.000 0.474 54 A N 1.614 124.582 122.820 0.246 0.000 2.524 54 A HA 0.201 4.520 4.320 -0.002 0.000 0.250 54 A C 0.602 178.399 177.584 0.355 0.000 1.078 54 A CA -0.249 51.938 52.037 0.250 0.000 0.761 54 A CB -0.663 18.435 19.000 0.164 0.000 1.012 54 A HN 0.956 nan 8.150 nan 0.000 0.500 55 F N 2.618 122.650 119.950 0.137 0.000 2.236 55 F HA -0.248 4.278 4.527 -0.002 0.000 0.302 55 F C 1.831 177.687 175.800 0.094 0.000 1.073 55 F CA 2.438 60.461 58.000 0.038 0.000 1.336 55 F CB -0.303 38.635 39.000 -0.103 0.000 1.040 55 F HN 0.847 nan 8.300 nan 0.000 0.507 56 H N 0.256 119.359 119.070 0.055 0.000 2.426 56 H HA -0.190 4.365 4.556 -0.002 0.000 0.298 56 H C 2.246 177.505 175.328 -0.115 0.000 1.107 56 H CA 1.908 57.947 56.048 -0.015 0.000 1.298 56 H CB -0.920 28.864 29.762 0.038 0.000 1.377 56 H HN 0.561 nan 8.280 nan 0.000 0.519 57 I N -1.726 118.862 120.570 0.030 0.000 3.001 57 I HA -0.080 4.089 4.170 -0.002 0.000 0.268 57 I C 1.028 177.056 176.117 -0.148 0.000 1.267 57 I CA 1.243 62.510 61.300 -0.054 0.000 1.472 57 I CB -0.155 37.801 38.000 -0.073 0.000 1.089 57 I HN 0.131 nan 8.210 nan 0.000 0.468 58 L N 0.016 121.045 121.223 -0.323 0.000 2.585 58 L HA 0.180 4.519 4.340 -0.002 0.000 0.226 58 L C 2.326 178.962 176.870 -0.390 0.000 1.113 58 L CA -0.006 54.595 54.840 -0.398 0.000 0.876 58 L CB -0.191 41.498 42.059 -0.617 0.000 1.072 58 L HN 0.120 nan 8.230 nan 0.000 0.468 59 S N 0.308 115.804 115.700 -0.340 0.000 2.370 59 S HA -0.176 4.293 4.470 -0.002 0.000 0.226 59 S C 2.012 176.577 174.600 -0.060 0.000 1.033 59 S CA 2.158 60.268 58.200 -0.150 0.000 1.011 59 S CB -0.300 62.870 63.200 -0.050 0.000 0.852 59 S HN 0.628 nan 8.310 nan 0.000 0.457 60 T N -1.208 113.310 114.554 -0.060 0.000 3.148 60 T HA 0.211 4.560 4.350 -0.002 0.000 0.253 60 T C 1.230 175.907 174.700 -0.037 0.000 1.134 60 T CA 0.589 62.667 62.100 -0.037 0.000 1.051 60 T CB 0.002 68.851 68.868 -0.032 0.000 0.959 60 T HN 0.185 nan 8.240 nan 0.000 0.525 61 S N 0.423 116.098 115.700 -0.042 0.000 2.526 61 S HA 0.252 4.721 4.470 -0.002 0.000 0.220 61 S C 1.365 175.969 174.600 0.007 0.000 1.017 61 S CA -0.213 57.974 58.200 -0.021 0.000 0.930 61 S CB -0.212 62.979 63.200 -0.015 0.000 0.856 61 S HN 0.897 nan 8.310 nan 0.000 0.497 62 C N 0.000 119.316 119.300 0.027 0.000 2.653 62 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 62 C CA 0.000 59.078 59.018 0.099 0.000 1.963 62 C CB 0.000 27.854 27.740 0.190 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568