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 2a56_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 0.000 175.271 175.328 -0.095 0.000 0.993 -1 H CA 0.000 56.005 56.048 -0.071 0.000 1.023 -1 H CB 0.000 29.723 29.762 -0.066 0.000 1.292 0 G N 1.203 109.715 108.800 -0.480 0.000 5.045 0 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.229 0 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.229 0 G C 0.533 175.253 174.900 -0.300 0.000 1.440 0 G CA 1.123 46.017 45.100 -0.343 0.000 0.936 0 G HN 1.512 nan 8.290 nan 0.000 0.690 1 S N -1.214 114.447 115.700 -0.065 0.000 2.643 1 S HA 0.810 5.279 4.470 -0.002 0.000 0.270 1 S C 0.937 175.711 174.600 0.290 0.000 1.166 1 S CA 0.640 58.890 58.200 0.083 0.000 0.815 1 S CB 1.126 64.395 63.200 0.115 0.000 1.139 1 S HN 2.020 nan 8.310 nan 0.000 0.472 2 A N 1.157 124.084 122.820 0.179 0.000 2.070 2 A HA 0.089 4.408 4.320 -0.002 0.000 0.220 2 A C 1.975 179.576 177.584 0.029 0.000 1.159 2 A CA 1.806 53.888 52.037 0.074 0.000 0.656 2 A CB -1.401 17.610 19.000 0.017 0.000 0.800 2 A HN 0.939 nan 8.150 nan 0.000 0.453 3 S N -0.925 114.782 115.700 0.011 0.000 2.440 3 S HA -0.078 4.391 4.470 -0.002 0.000 0.238 3 S C 0.780 175.151 174.600 -0.382 0.000 1.010 3 S CA 1.068 59.150 58.200 -0.197 0.000 0.972 3 S CB -0.409 62.612 63.200 -0.299 0.000 0.774 3 S HN 0.628 nan 8.310 nan 0.000 0.501 4 F N 0.739 120.700 119.950 0.020 0.000 2.639 4 F HA 0.433 4.959 4.527 -0.002 0.000 0.302 4 F C 0.299 176.103 175.800 0.006 0.000 1.097 4 F CA -0.251 57.762 58.000 0.022 0.000 1.294 4 F CB 0.074 39.094 39.000 0.033 0.000 1.027 4 F HN -0.010 nan 8.300 nan 0.000 0.550 5 L N 0.265 121.528 121.223 0.067 0.000 2.334 5 L HA 0.388 4.727 4.340 -0.002 0.000 0.272 5 L C 0.216 177.108 176.870 0.037 0.000 1.020 5 L CA -1.117 53.711 54.840 -0.021 0.000 0.812 5 L CB 1.405 43.293 42.059 -0.285 0.000 1.264 5 L HN -0.152 nan 8.230 nan 0.000 0.439 6 K N 1.987 122.454 120.400 0.111 0.000 2.402 6 K HA -0.010 4.309 4.320 -0.002 0.000 0.285 6 K C 0.669 177.356 176.600 0.145 0.000 1.054 6 K CA 0.090 56.449 56.287 0.120 0.000 1.001 6 K CB 0.894 33.476 32.500 0.136 0.000 0.946 6 K HN 0.444 nan 8.250 nan 0.000 0.473 7 K N 1.661 122.113 120.400 0.087 0.000 2.031 7 K HA -0.080 4.239 4.320 -0.002 0.000 0.205 7 K C 0.648 177.301 176.600 0.089 0.000 1.049 7 K CA 1.315 57.654 56.287 0.085 0.000 0.939 7 K CB 0.305 32.831 32.500 0.042 0.000 0.717 7 K HN 0.759 nan 8.250 nan 0.000 0.438 8 T N -2.048 112.546 114.554 0.067 0.000 2.906 8 T HA 0.562 4.911 4.350 -0.002 0.000 0.295 8 T C -0.676 174.058 174.700 0.057 0.000 1.075 8 T CA -0.988 61.146 62.100 0.058 0.000 1.005 8 T CB 2.032 70.921 68.868 0.035 0.000 1.136 8 T HN 0.119 nan 8.240 nan 0.000 0.498 9 M N 2.741 122.379 119.600 0.063 0.000 2.271 9 M HA 0.461 4.940 4.480 -0.002 0.000 0.285 9 M C -2.903 173.447 176.300 0.084 0.000 1.059 9 M CA -1.909 53.433 55.300 0.070 0.000 0.940 9 M CB 2.494 35.140 32.600 0.077 0.000 1.636 9 M HN 0.498 nan 8.290 nan 0.000 0.460 10 P HA 0.489 nan 4.420 nan 0.000 0.276 10 P C -1.579 175.767 177.300 0.077 0.000 1.252 10 P CA -0.068 63.009 63.100 -0.039 0.000 0.802 10 P CB 0.586 32.250 31.700 -0.060 0.000 1.035 11 F N -2.091 117.859 119.950 0.001 0.000 2.645 11 F HA 0.752 5.278 4.527 -0.002 0.000 0.310 11 F C -0.952 174.852 175.800 0.007 0.000 1.102 11 F CA -1.238 56.764 58.000 0.002 0.000 0.952 11 F CB 1.751 40.751 39.000 -0.000 0.000 1.326 11 F HN 0.075 nan 8.300 nan 0.000 0.456 12 K N 0.760 121.313 120.400 0.257 0.000 2.426 12 K HA 0.680 4.999 4.320 -0.002 0.000 0.251 12 K C -1.293 175.425 176.600 0.197 0.000 0.941 12 K CA -0.984 55.400 56.287 0.162 0.000 0.808 12 K CB 2.496 35.041 32.500 0.074 0.000 1.265 12 K HN 0.889 nan 8.250 nan 0.000 0.432 13 T N 0.322 114.976 114.554 0.167 0.000 2.906 13 T HA 0.561 4.910 4.350 -0.002 0.000 0.295 13 T C -1.443 173.312 174.700 0.091 0.000 1.075 13 T CA -0.516 61.661 62.100 0.129 0.000 1.005 13 T CB 1.466 70.422 68.868 0.147 0.000 1.136 13 T HN 0.678 nan 8.240 nan 0.000 0.498 14 T N 1.693 116.288 114.554 0.067 0.000 2.881 14 T HA 0.747 5.096 4.350 -0.002 0.000 0.290 14 T C -0.804 173.920 174.700 0.039 0.000 1.000 14 T CA -0.692 61.440 62.100 0.052 0.000 0.978 14 T CB 0.615 69.505 68.868 0.036 0.000 0.997 14 T HN 0.515 nan 8.240 nan 0.000 0.443 15 I N 2.096 122.690 120.570 0.041 0.000 2.466 15 I HA 0.561 4.730 4.170 -0.002 0.000 0.289 15 I C -0.255 175.807 176.117 -0.092 0.000 1.026 15 I CA -0.651 60.661 61.300 0.019 0.000 1.078 15 I CB 2.165 40.237 38.000 0.120 0.000 1.249 15 I HN 0.767 nan 8.210 nan 0.000 0.429 16 E N 4.552 124.635 120.200 -0.194 0.000 2.292 16 E HA 0.795 5.144 4.350 -0.002 0.000 0.272 16 E C -1.003 175.278 176.600 -0.532 0.000 0.881 16 E CA -0.602 55.563 56.400 -0.392 0.000 0.754 16 E CB 2.439 32.034 29.700 -0.174 0.000 1.201 16 E HN 0.811 nan 8.360 nan 0.000 0.425 17 G N 1.338 109.530 108.800 -1.014 0.000 2.489 17 G HA2 0.453 4.412 3.960 -0.002 0.000 0.305 17 G HA3 0.453 4.412 3.960 -0.002 0.000 0.305 17 G C -1.338 173.164 174.900 -0.664 0.000 1.311 17 G CA -0.493 44.165 45.100 -0.736 0.000 0.813 17 G HN 0.388 nan 8.290 nan 0.000 0.480 18 T N -0.259 114.230 114.554 -0.109 0.000 2.921 18 T HA 0.609 4.958 4.350 -0.002 0.000 0.297 18 T C -1.151 173.678 174.700 0.215 0.000 1.013 18 T CA -0.351 61.842 62.100 0.155 0.000 0.990 18 T CB 1.894 70.844 68.868 0.136 0.000 1.023 18 T HN 0.674 nan 8.240 nan 0.000 0.447 19 V N 3.855 123.924 119.914 0.260 0.000 2.525 19 V HA 0.397 4.516 4.120 -0.002 0.000 0.299 19 V C -0.011 176.098 176.094 0.026 0.000 1.034 19 V CA -1.006 61.275 62.300 -0.031 0.000 0.863 19 V CB 1.411 32.870 31.823 -0.606 0.000 0.999 19 V HN 1.003 nan 8.190 nan 0.000 0.423 20 N N 3.942 122.646 118.700 0.006 0.000 2.727 20 N HA -0.212 4.527 4.740 -0.002 0.000 0.249 20 N C 1.152 176.732 175.510 0.116 0.000 1.048 20 N CA 1.899 54.977 53.050 0.046 0.000 0.714 20 N CB -0.960 37.544 38.487 0.029 0.000 0.959 20 N HN 1.515 nan 8.380 nan 0.000 0.544 21 G N -1.625 107.253 108.800 0.130 0.000 2.199 21 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.254 21 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.254 21 G C -0.196 174.839 174.900 0.224 0.000 0.982 21 G CA 0.478 45.666 45.100 0.147 0.000 0.632 21 G HN 0.758 nan 8.290 nan 0.000 0.529 22 H N -0.170 119.029 119.070 0.214 0.000 2.640 22 H HA 0.465 5.020 4.556 -0.001 0.000 0.297 22 H C -0.332 175.252 175.328 0.426 0.000 1.073 22 H CA -0.642 55.590 56.048 0.307 0.000 1.305 22 H CB 0.397 30.369 29.762 0.350 0.000 1.404 22 H HN 0.258 nan 8.280 nan 0.000 0.459 23 Y N 7.252 127.478 120.300 -0.124 0.000 2.346 23 Y HA 0.278 4.828 4.550 0.000 0.000 0.330 23 Y C -1.188 174.744 175.900 0.053 0.000 1.178 23 Y CA -0.254 57.821 58.100 -0.042 0.000 1.331 23 Y CB 0.257 38.653 38.460 -0.106 0.000 1.253 23 Y HN 0.545 nan 8.280 nan 0.000 0.529 24 F N 2.886 122.357 119.950 -0.799 0.000 2.668 24 F HA 0.654 5.180 4.527 -0.001 0.000 0.309 24 F C -1.876 173.556 175.800 -0.614 0.000 1.117 24 F CA -1.388 56.329 58.000 -0.472 0.000 0.951 24 F CB 1.588 40.582 39.000 -0.009 0.000 1.323 24 F HN 0.381 nan 8.300 nan 0.000 0.451 25 K N 2.024 122.319 120.400 -0.174 0.000 2.468 25 K HA 0.786 5.105 4.320 -0.002 0.000 0.252 25 K C -2.078 174.580 176.600 0.097 0.000 0.932 25 K CA -0.451 55.762 56.287 -0.123 0.000 0.794 25 K CB 2.133 34.592 32.500 -0.068 0.000 1.241 25 K HN 0.980 nan 8.250 nan 0.000 0.428 26 C N 1.663 121.032 119.300 0.115 0.000 2.712 26 C HA 0.659 5.118 4.460 -0.002 0.000 0.308 26 C C -0.304 174.748 174.990 0.103 0.000 1.201 26 C CA -0.692 58.416 59.018 0.151 0.000 1.554 26 C CB 1.507 29.390 27.740 0.239 0.000 2.117 26 C HN 0.898 nan 8.230 nan 0.000 0.480 27 T N -0.342 114.267 114.554 0.091 0.000 2.912 27 T HA 0.884 5.233 4.350 -0.002 0.000 0.288 27 T C -0.302 174.449 174.700 0.086 0.000 1.030 27 T CA -0.353 61.794 62.100 0.077 0.000 1.020 27 T CB 1.954 70.854 68.868 0.053 0.000 1.056 27 T HN 1.222 nan 8.240 nan 0.000 0.480 28 G N 0.544 109.400 108.800 0.093 0.000 2.659 28 G HA2 0.643 4.602 3.960 -0.002 0.000 0.296 28 G HA3 0.643 4.602 3.960 -0.002 0.000 0.296 28 G C -1.845 173.098 174.900 0.071 0.000 1.369 28 G CA -1.025 44.136 45.100 0.100 0.000 0.937 28 G HN 0.858 nan 8.290 nan 0.000 0.485 29 K N 0.055 120.457 120.400 0.003 0.000 2.501 29 K HA 0.737 5.056 4.320 -0.002 0.000 0.252 29 K C -0.401 176.016 176.600 -0.305 0.000 0.934 29 K CA -0.564 55.649 56.287 -0.123 0.000 0.797 29 K CB 2.281 34.722 32.500 -0.099 0.000 1.270 29 K HN 1.020 nan 8.250 nan 0.000 0.431 30 G N 1.596 109.933 108.800 -0.772 0.000 2.600 30 G HA2 0.399 4.358 3.960 -0.002 0.000 0.293 30 G HA3 0.399 4.358 3.960 -0.002 0.000 0.293 30 G C -1.849 172.360 174.900 -1.152 0.000 1.408 30 G CA -0.482 43.985 45.100 -1.055 0.000 0.782 30 G HN 0.536 nan 8.290 nan 0.000 0.482 31 E N -1.433 118.389 120.200 -0.630 0.000 2.366 31 E HA 0.632 4.981 4.350 -0.002 0.000 0.278 31 E C -0.548 176.076 176.600 0.039 0.000 0.923 31 E CA -0.786 55.467 56.400 -0.244 0.000 0.761 31 E CB 2.358 31.973 29.700 -0.141 0.000 1.231 31 E HN 0.986 nan 8.360 nan 0.000 0.443 32 G N 1.528 110.417 108.800 0.148 0.000 2.695 32 G HA2 0.300 4.259 3.960 -0.002 0.000 0.290 32 G HA3 0.300 4.259 3.960 -0.002 0.000 0.290 32 G C -1.545 173.411 174.900 0.093 0.000 1.410 32 G CA -0.901 44.292 45.100 0.156 0.000 0.844 32 G HN 0.520 nan 8.290 nan 0.000 0.478 33 N N 1.007 119.749 118.700 0.070 0.000 2.462 33 N HA 0.438 5.177 4.740 -0.002 0.000 0.242 33 N C -1.468 174.059 175.510 0.028 0.000 1.010 33 N CA -1.864 51.224 53.050 0.063 0.000 0.939 33 N CB 2.292 40.819 38.487 0.067 0.000 1.127 33 N HN 0.064 nan 8.380 nan 0.000 0.509 34 P HA -0.104 nan 4.420 nan 0.000 0.215 34 P C 0.245 177.352 177.300 -0.322 0.000 1.153 34 P CA 1.299 64.273 63.100 -0.211 0.000 0.853 34 P CB 0.129 31.636 31.700 -0.323 0.000 0.788 35 F N -0.749 119.198 119.950 -0.005 0.000 2.664 35 F HA 0.089 4.615 4.527 -0.001 0.000 0.296 35 F C 2.084 177.883 175.800 -0.002 0.000 1.125 35 F CA 0.671 58.662 58.000 -0.014 0.000 1.444 35 F CB -0.411 38.569 39.000 -0.033 0.000 1.114 35 F HN -0.075 nan 8.300 nan 0.000 0.576 36 E N -0.301 119.982 120.200 0.139 0.000 2.318 36 E HA 0.122 4.471 4.350 -0.002 0.000 0.193 36 E C 1.638 178.266 176.600 0.047 0.000 0.998 36 E CA 0.549 57.001 56.400 0.087 0.000 0.859 36 E CB 0.011 29.756 29.700 0.076 0.000 0.812 36 E HN 0.343 nan 8.360 nan 0.000 0.492 37 G N 2.440 111.251 108.800 0.019 0.000 2.160 37 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.244 37 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.244 37 G C 0.272 175.177 174.900 0.009 0.000 1.022 37 G CA 0.607 45.704 45.100 -0.005 0.000 0.741 37 G HN 0.322 nan 8.290 nan 0.000 0.508 38 T N -2.373 112.196 114.554 0.025 0.000 2.885 38 T HA 0.805 5.153 4.350 -0.002 0.000 0.285 38 T C -0.557 174.179 174.700 0.060 0.000 1.019 38 T CA 0.112 62.234 62.100 0.037 0.000 1.010 38 T CB 2.495 71.385 68.868 0.038 0.000 1.022 38 T HN 1.295 nan 8.240 nan 0.000 0.466 39 Q N 0.428 120.275 119.800 0.078 0.000 2.522 39 Q HA 0.652 4.991 4.340 -0.002 0.000 0.285 39 Q C -1.705 174.375 176.000 0.133 0.000 0.982 39 Q CA -1.060 54.828 55.803 0.141 0.000 0.805 39 Q CB 2.180 31.045 28.738 0.212 0.000 1.457 39 Q HN 0.816 nan 8.270 nan 0.000 0.394 40 E N 1.932 122.216 120.200 0.141 0.000 2.314 40 E HA 0.678 5.027 4.350 -0.002 0.000 0.272 40 E C -1.525 175.133 176.600 0.097 0.000 0.884 40 E CA -0.807 55.653 56.400 0.101 0.000 0.753 40 E CB 2.202 31.924 29.700 0.037 0.000 1.213 40 E HN 0.670 nan 8.360 nan 0.000 0.432 41 M N 1.672 121.339 119.600 0.111 0.000 2.575 41 M HA 0.536 5.014 4.480 -0.002 0.000 0.284 41 M C -1.678 174.643 176.300 0.034 0.000 1.253 41 M CA -0.989 54.354 55.300 0.073 0.000 0.861 41 M CB 2.298 35.075 32.600 0.296 0.000 1.733 41 M HN 0.237 nan 8.290 nan 0.000 0.462 42 K N 2.470 122.867 120.400 -0.005 0.000 2.274 42 K HA 0.673 4.992 4.320 -0.002 0.000 0.262 42 K C -2.027 174.576 176.600 0.006 0.000 0.961 42 K CA -0.538 55.735 56.287 -0.023 0.000 0.833 42 K CB 1.178 33.650 32.500 -0.046 0.000 1.102 42 K HN 0.792 nan 8.250 nan 0.000 0.436 43 I N 3.160 123.724 120.570 -0.011 0.000 2.404 43 I HA 0.261 4.430 4.170 -0.002 0.000 0.293 43 I C -0.390 175.714 176.117 -0.022 0.000 0.992 43 I CA -0.352 60.971 61.300 0.037 0.000 1.149 43 I CB 1.884 39.974 38.000 0.149 0.000 1.315 43 I HN 0.532 nan 8.210 nan 0.000 0.446 44 E N 4.728 124.943 120.200 0.025 0.000 2.199 44 E HA 0.458 4.807 4.350 -0.002 0.000 0.265 44 E C -1.229 175.404 176.600 0.054 0.000 0.882 44 E CA -0.851 55.554 56.400 0.009 0.000 0.759 44 E CB 2.457 32.161 29.700 0.007 0.000 1.148 44 E HN 0.263 nan 8.360 nan 0.000 0.412 45 V N 5.370 125.310 119.914 0.043 0.000 2.427 45 V HA 0.057 4.176 4.120 -0.002 0.000 0.268 45 V C 1.142 177.276 176.094 0.067 0.000 1.046 45 V CA 0.320 62.669 62.300 0.083 0.000 0.970 45 V CB 0.136 31.995 31.823 0.059 0.000 1.001 45 V HN 0.683 nan 8.190 nan 0.000 0.476 46 I N 0.955 121.575 120.570 0.083 0.000 3.939 46 I HA 0.473 4.642 4.170 -0.002 0.000 0.313 46 I C 0.516 176.682 176.117 0.081 0.000 1.274 46 I CA 0.322 61.662 61.300 0.067 0.000 1.301 46 I CB 0.461 38.496 38.000 0.058 0.000 1.105 46 I HN 0.494 nan 8.210 nan 0.000 0.427 47 E N 1.029 121.290 120.200 0.102 0.000 2.314 47 E HA 0.503 4.852 4.350 -0.002 0.000 0.272 47 E C -0.039 176.653 176.600 0.154 0.000 0.884 47 E CA -0.363 56.114 56.400 0.128 0.000 0.753 47 E CB 2.054 31.860 29.700 0.176 0.000 1.213 47 E HN 0.273 nan 8.360 nan 0.000 0.432 48 G N 1.800 110.703 108.800 0.172 0.000 2.143 48 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.249 48 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.249 48 G C 0.394 175.479 174.900 0.307 0.000 0.981 48 G CA -0.148 45.100 45.100 0.247 0.000 0.665 48 G HN 0.725 nan 8.290 nan 0.000 0.528 49 G N 0.392 109.283 108.800 0.151 0.000 2.420 49 G HA2 0.699 4.658 3.960 -0.002 0.000 0.284 49 G HA3 0.699 4.658 3.960 -0.002 0.000 0.284 49 G C -1.106 173.819 174.900 0.043 0.000 1.177 49 G CA -0.399 44.736 45.100 0.059 0.000 0.841 49 G HN 0.348 nan 8.290 nan 0.000 0.527 50 P HA 0.275 nan 4.420 nan 0.000 0.278 50 P C -0.077 177.122 177.300 -0.169 0.000 1.238 50 P CA -0.545 62.509 63.100 -0.076 0.000 0.794 50 P CB 1.196 32.850 31.700 -0.077 0.000 0.955 51 L N 4.208 125.257 121.223 -0.289 0.000 2.499 51 L HA 0.066 4.405 4.340 -0.002 0.000 0.273 51 L C -0.964 175.547 176.870 -0.598 0.000 1.195 51 L CA -1.079 53.382 54.840 -0.632 0.000 0.882 51 L CB -0.093 41.405 42.059 -0.935 0.000 1.133 51 L HN 0.357 nan 8.230 nan 0.000 0.483 52 P HA 0.058 nan 4.420 nan 0.000 0.255 52 P C -0.684 176.525 177.300 -0.152 0.000 1.357 52 P CA 0.259 63.155 63.100 -0.341 0.000 0.839 52 P CB -0.161 31.344 31.700 -0.325 0.000 1.356 53 F N -2.418 117.442 119.950 -0.150 0.000 2.626 53 F HA 0.787 5.313 4.527 -0.002 0.000 0.311 53 F C -0.563 175.211 175.800 -0.043 0.000 1.088 53 F CA -2.561 55.383 58.000 -0.094 0.000 0.949 53 F CB 0.422 39.358 39.000 -0.108 0.000 1.322 53 F HN -0.197 nan 8.300 nan 0.000 0.461 54 A N 2.010 124.988 122.820 0.264 0.000 2.545 54 A HA 0.130 4.449 4.320 -0.002 0.000 0.253 54 A C 0.698 178.509 177.584 0.379 0.000 1.074 54 A CA -0.108 52.098 52.037 0.282 0.000 0.760 54 A CB -0.800 18.315 19.000 0.191 0.000 1.005 54 A HN 0.984 nan 8.150 nan 0.000 0.506 55 F N 2.875 122.915 119.950 0.151 0.000 2.192 55 F HA -0.252 4.274 4.527 -0.002 0.000 0.301 55 F C 1.840 177.688 175.800 0.080 0.000 1.079 55 F CA 2.485 60.507 58.000 0.036 0.000 1.303 55 F CB -0.310 38.627 39.000 -0.106 0.000 1.024 55 F HN 0.845 nan 8.300 nan 0.000 0.494 56 H N 0.364 119.478 119.070 0.074 0.000 2.466 56 H HA -0.209 4.346 4.556 -0.002 0.000 0.297 56 H C 2.212 177.473 175.328 -0.112 0.000 1.113 56 H CA 1.946 57.994 56.048 -0.000 0.000 1.273 56 H CB -0.959 28.831 29.762 0.046 0.000 1.371 56 H HN 0.578 nan 8.280 nan 0.000 0.528 57 I N -1.920 118.657 120.570 0.011 0.000 3.111 57 I HA -0.044 4.125 4.170 -0.002 0.000 0.272 57 I C 1.047 177.070 176.117 -0.156 0.000 1.268 57 I CA 1.115 62.374 61.300 -0.067 0.000 1.467 57 I CB -0.093 37.855 38.000 -0.088 0.000 1.087 57 I HN 0.128 nan 8.210 nan 0.000 0.467 58 L N 0.000 121.033 121.223 -0.317 0.000 2.585 58 L HA 0.171 4.510 4.340 -0.002 0.000 0.226 58 L C 2.374 179.031 176.870 -0.356 0.000 1.113 58 L CA 0.007 54.623 54.840 -0.372 0.000 0.876 58 L CB -0.191 41.520 42.059 -0.580 0.000 1.072 58 L HN 0.127 nan 8.230 nan 0.000 0.468 59 S N 0.481 115.988 115.700 -0.322 0.000 2.365 59 S HA -0.211 4.258 4.470 -0.002 0.000 0.225 59 S C 2.054 176.616 174.600 -0.064 0.000 1.039 59 S CA 2.312 60.426 58.200 -0.144 0.000 1.033 59 S CB -0.382 62.792 63.200 -0.043 0.000 0.887 59 S HN 0.639 nan 8.310 nan 0.000 0.447 60 T N -0.951 113.566 114.554 -0.061 0.000 3.163 60 T HA 0.159 4.508 4.350 -0.002 0.000 0.260 60 T C 1.435 176.108 174.700 -0.045 0.000 1.156 60 T CA 0.969 63.044 62.100 -0.042 0.000 1.072 60 T CB -0.096 68.751 68.868 -0.035 0.000 0.937 60 T HN 0.207 nan 8.240 nan 0.000 0.528 61 S N 0.420 116.090 115.700 -0.050 0.000 2.497 61 S HA 0.220 4.689 4.470 -0.002 0.000 0.218 61 S C 1.418 176.012 174.600 -0.011 0.000 1.023 61 S CA -0.130 58.051 58.200 -0.030 0.000 0.913 61 S CB -0.274 62.915 63.200 -0.019 0.000 0.800 61 S HN 0.839 nan 8.310 nan 0.000 0.505 62 C N 0.000 119.303 119.300 0.004 0.000 2.653 62 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 62 C CA 0.000 59.053 59.018 0.059 0.000 1.963 62 C CB 0.000 27.830 27.740 0.150 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568