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 2a54_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 0.000 175.273 175.328 -0.092 0.000 0.993 -1 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 -1 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 0 G N 1.206 109.734 108.800 -0.455 0.000 4.039 0 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.220 0 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.220 0 G C 0.542 175.315 174.900 -0.212 0.000 1.391 0 G CA 1.072 45.995 45.100 -0.295 0.000 0.920 0 G HN 1.531 nan 8.290 nan 0.000 0.599 1 S N -1.339 114.381 115.700 0.034 0.000 2.615 1 S HA 0.806 5.275 4.470 -0.002 0.000 0.269 1 S C 0.921 175.722 174.600 0.335 0.000 1.161 1 S CA 0.643 58.935 58.200 0.155 0.000 0.817 1 S CB 1.098 64.397 63.200 0.166 0.000 1.131 1 S HN 1.987 nan 8.310 nan 0.000 0.467 2 A N 1.313 124.243 122.820 0.184 0.000 2.076 2 A HA 0.050 4.369 4.320 -0.002 0.000 0.220 2 A C 1.981 179.567 177.584 0.004 0.000 1.160 2 A CA 1.988 54.068 52.037 0.072 0.000 0.653 2 A CB -1.429 17.583 19.000 0.020 0.000 0.801 2 A HN 1.013 nan 8.150 nan 0.000 0.455 3 S N -0.996 114.668 115.700 -0.060 0.000 2.500 3 S HA -0.065 4.404 4.470 -0.002 0.000 0.239 3 S C 0.848 175.120 174.600 -0.545 0.000 0.989 3 S CA 1.042 59.048 58.200 -0.323 0.000 0.951 3 S CB -0.440 62.464 63.200 -0.493 0.000 0.759 3 S HN 0.638 nan 8.310 nan 0.000 0.523 4 F N 0.666 120.634 119.950 0.031 0.000 2.678 4 F HA 0.403 4.928 4.527 -0.002 0.000 0.305 4 F C 0.394 176.197 175.800 0.006 0.000 1.090 4 F CA -0.261 57.758 58.000 0.031 0.000 1.272 4 F CB 0.072 39.103 39.000 0.052 0.000 1.060 4 F HN -0.004 nan 8.300 nan 0.000 0.576 5 L N 0.670 121.925 121.223 0.054 0.000 2.325 5 L HA 0.335 4.674 4.340 -0.002 0.000 0.279 5 L C 0.279 177.188 176.870 0.065 0.000 1.054 5 L CA -0.967 53.870 54.840 -0.006 0.000 0.804 5 L CB 1.104 43.015 42.059 -0.246 0.000 1.200 5 L HN -0.123 nan 8.230 nan 0.000 0.436 6 K N 2.123 122.604 120.400 0.134 0.000 2.447 6 K HA -0.034 4.285 4.320 -0.002 0.000 0.281 6 K C 0.685 177.367 176.600 0.137 0.000 1.031 6 K CA 0.136 56.493 56.287 0.117 0.000 1.019 6 K CB 0.990 33.560 32.500 0.118 0.000 0.918 6 K HN 0.460 nan 8.250 nan 0.000 0.476 7 K N 1.533 121.983 120.400 0.082 0.000 2.044 7 K HA -0.071 4.248 4.320 -0.002 0.000 0.204 7 K C 0.615 177.261 176.600 0.076 0.000 1.049 7 K CA 1.240 57.574 56.287 0.078 0.000 0.945 7 K CB 0.323 32.847 32.500 0.040 0.000 0.724 7 K HN 0.783 nan 8.250 nan 0.000 0.440 8 T N -1.944 112.644 114.554 0.057 0.000 2.916 8 T HA 0.555 4.904 4.350 -0.002 0.000 0.292 8 T C -0.685 174.046 174.700 0.052 0.000 1.055 8 T CA -0.989 61.141 62.100 0.051 0.000 1.009 8 T CB 1.971 70.859 68.868 0.034 0.000 1.118 8 T HN 0.115 nan 8.240 nan 0.000 0.497 9 M N 2.777 122.415 119.600 0.064 0.000 2.326 9 M HA 0.504 4.983 4.480 -0.002 0.000 0.292 9 M C -2.883 173.484 176.300 0.111 0.000 1.081 9 M CA -2.010 53.335 55.300 0.075 0.000 0.919 9 M CB 2.580 35.221 32.600 0.068 0.000 1.634 9 M HN 0.492 nan 8.290 nan 0.000 0.451 10 P HA 0.529 nan 4.420 nan 0.000 0.278 10 P C -1.634 175.757 177.300 0.151 0.000 1.258 10 P CA -0.135 62.975 63.100 0.017 0.000 0.811 10 P CB 0.693 32.375 31.700 -0.031 0.000 1.063 11 F N -2.301 117.648 119.950 -0.002 0.000 2.645 11 F HA 0.747 5.272 4.527 -0.002 0.000 0.310 11 F C -0.971 174.832 175.800 0.005 0.000 1.102 11 F CA -1.181 56.819 58.000 -0.000 0.000 0.952 11 F CB 1.804 40.803 39.000 -0.002 0.000 1.326 11 F HN 0.062 nan 8.300 nan 0.000 0.456 12 K N 0.670 121.209 120.400 0.231 0.000 2.426 12 K HA 0.679 4.997 4.320 -0.002 0.000 0.251 12 K C -1.399 175.311 176.600 0.183 0.000 0.941 12 K CA -1.003 55.363 56.287 0.131 0.000 0.808 12 K CB 2.537 35.076 32.500 0.065 0.000 1.265 12 K HN 0.864 nan 8.250 nan 0.000 0.432 13 T N 0.438 115.083 114.554 0.152 0.000 2.906 13 T HA 0.545 4.894 4.350 -0.002 0.000 0.295 13 T C -1.479 173.278 174.700 0.095 0.000 1.061 13 T CA -0.500 61.681 62.100 0.134 0.000 1.000 13 T CB 1.518 70.487 68.868 0.168 0.000 1.103 13 T HN 0.701 nan 8.240 nan 0.000 0.486 14 T N 1.626 116.227 114.554 0.078 0.000 2.881 14 T HA 0.758 5.106 4.350 -0.002 0.000 0.290 14 T C -0.849 173.887 174.700 0.060 0.000 1.000 14 T CA -0.698 61.441 62.100 0.065 0.000 0.978 14 T CB 0.590 69.486 68.868 0.047 0.000 0.997 14 T HN 0.508 nan 8.240 nan 0.000 0.443 15 I N 2.059 122.669 120.570 0.067 0.000 2.466 15 I HA 0.579 4.748 4.170 -0.002 0.000 0.289 15 I C -0.325 175.774 176.117 -0.030 0.000 1.026 15 I CA -0.683 60.654 61.300 0.061 0.000 1.078 15 I CB 2.257 40.353 38.000 0.161 0.000 1.249 15 I HN 0.764 nan 8.210 nan 0.000 0.429 16 E N 4.206 124.323 120.200 -0.139 0.000 2.292 16 E HA 0.797 5.146 4.350 -0.002 0.000 0.272 16 E C -1.045 175.263 176.600 -0.486 0.000 0.881 16 E CA -0.625 55.570 56.400 -0.341 0.000 0.754 16 E CB 2.593 32.214 29.700 -0.132 0.000 1.201 16 E HN 0.821 nan 8.360 nan 0.000 0.425 17 G N 1.047 109.264 108.800 -0.972 0.000 2.441 17 G HA2 0.454 4.413 3.960 -0.002 0.000 0.294 17 G HA3 0.454 4.413 3.960 -0.002 0.000 0.294 17 G C -1.190 173.317 174.900 -0.656 0.000 1.393 17 G CA -0.318 44.362 45.100 -0.699 0.000 0.796 17 G HN 0.516 nan 8.290 nan 0.000 0.494 18 T N -2.487 111.989 114.554 -0.131 0.000 2.876 18 T HA 0.744 5.093 4.350 -0.002 0.000 0.289 18 T C -1.116 173.697 174.700 0.189 0.000 1.014 18 T CA -0.855 61.318 62.100 0.123 0.000 0.986 18 T CB 2.057 71.001 68.868 0.126 0.000 1.021 18 T HN 1.005 nan 8.240 nan 0.000 0.458 19 V N 2.717 122.773 119.914 0.236 0.000 2.569 19 V HA 0.430 4.549 4.120 -0.002 0.000 0.301 19 V C -0.229 175.879 176.094 0.024 0.000 1.044 19 V CA -1.034 61.245 62.300 -0.035 0.000 0.874 19 V CB 1.152 32.633 31.823 -0.571 0.000 1.002 19 V HN 1.057 nan 8.190 nan 0.000 0.424 20 N N 3.827 122.530 118.700 0.005 0.000 2.727 20 N HA -0.211 4.528 4.740 -0.002 0.000 0.249 20 N C 1.165 176.744 175.510 0.116 0.000 1.048 20 N CA 1.957 55.034 53.050 0.046 0.000 0.714 20 N CB -0.966 37.538 38.487 0.030 0.000 0.959 20 N HN 1.552 nan 8.380 nan 0.000 0.544 21 G N -1.637 107.237 108.800 0.125 0.000 2.205 21 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.261 21 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.261 21 G C -0.179 174.844 174.900 0.205 0.000 0.980 21 G CA 0.497 45.679 45.100 0.137 0.000 0.632 21 G HN 0.763 nan 8.290 nan 0.000 0.533 22 H N -0.127 119.065 119.070 0.203 0.000 2.652 22 H HA 0.461 5.017 4.556 -0.001 0.000 0.298 22 H C -0.343 175.225 175.328 0.399 0.000 1.076 22 H CA -0.588 55.636 56.048 0.293 0.000 1.360 22 H CB 0.403 30.370 29.762 0.341 0.000 1.421 22 H HN 0.246 nan 8.280 nan 0.000 0.464 23 Y N 7.388 127.595 120.300 -0.155 0.000 2.309 23 Y HA 0.286 4.836 4.550 -0.000 0.000 0.327 23 Y C -1.223 174.733 175.900 0.092 0.000 1.172 23 Y CA -0.374 57.692 58.100 -0.056 0.000 1.280 23 Y CB 0.209 38.596 38.460 -0.121 0.000 1.234 23 Y HN 0.537 nan 8.280 nan 0.000 0.512 24 F N 2.977 122.437 119.950 -0.817 0.000 2.668 24 F HA 0.676 5.202 4.527 -0.001 0.000 0.309 24 F C -1.832 173.564 175.800 -0.673 0.000 1.117 24 F CA -1.415 56.273 58.000 -0.519 0.000 0.951 24 F CB 1.604 40.595 39.000 -0.014 0.000 1.323 24 F HN 0.382 nan 8.300 nan 0.000 0.451 25 K N 1.827 122.109 120.400 -0.196 0.000 2.468 25 K HA 0.802 5.121 4.320 -0.002 0.000 0.252 25 K C -2.002 174.667 176.600 0.116 0.000 0.932 25 K CA -0.423 55.799 56.287 -0.108 0.000 0.794 25 K CB 2.094 34.553 32.500 -0.068 0.000 1.241 25 K HN 0.987 nan 8.250 nan 0.000 0.428 26 C N 1.406 120.791 119.300 0.143 0.000 2.889 26 C HA 0.710 5.169 4.460 -0.002 0.000 0.307 26 C C -0.307 174.748 174.990 0.108 0.000 1.251 26 C CA -0.726 58.385 59.018 0.156 0.000 1.593 26 C CB 1.450 29.329 27.740 0.233 0.000 2.104 26 C HN 0.912 nan 8.230 nan 0.000 0.476 27 T N -0.694 113.913 114.554 0.089 0.000 2.924 27 T HA 0.913 5.261 4.350 -0.002 0.000 0.291 27 T C -0.357 174.387 174.700 0.072 0.000 1.045 27 T CA -0.347 61.796 62.100 0.073 0.000 1.015 27 T CB 1.996 70.893 68.868 0.048 0.000 1.103 27 T HN 1.360 nan 8.240 nan 0.000 0.496 28 G N 0.249 109.092 108.800 0.071 0.000 2.704 28 G HA2 0.636 4.595 3.960 -0.002 0.000 0.293 28 G HA3 0.636 4.595 3.960 -0.002 0.000 0.293 28 G C -1.969 172.945 174.900 0.022 0.000 1.421 28 G CA -1.033 44.103 45.100 0.061 0.000 0.870 28 G HN 0.853 nan 8.290 nan 0.000 0.492 29 K N -0.167 120.200 120.400 -0.054 0.000 2.523 29 K HA 0.748 5.067 4.320 -0.002 0.000 0.257 29 K C -0.455 175.928 176.600 -0.362 0.000 0.932 29 K CA -0.463 55.719 56.287 -0.175 0.000 0.812 29 K CB 2.287 34.713 32.500 -0.123 0.000 1.326 29 K HN 1.172 nan 8.250 nan 0.000 0.433 30 G N 1.469 109.811 108.800 -0.764 0.000 2.606 30 G HA2 0.413 4.372 3.960 -0.002 0.000 0.300 30 G HA3 0.413 4.372 3.960 -0.002 0.000 0.300 30 G C -1.870 172.404 174.900 -1.044 0.000 1.360 30 G CA -0.499 43.989 45.100 -1.021 0.000 0.783 30 G HN 0.554 nan 8.290 nan 0.000 0.484 31 E N -1.509 118.339 120.200 -0.588 0.000 2.366 31 E HA 0.629 4.978 4.350 -0.002 0.000 0.278 31 E C -0.471 176.194 176.600 0.108 0.000 0.923 31 E CA -0.675 55.619 56.400 -0.177 0.000 0.761 31 E CB 2.277 31.911 29.700 -0.110 0.000 1.231 31 E HN 1.023 nan 8.360 nan 0.000 0.443 32 G N 1.333 110.252 108.800 0.199 0.000 2.727 32 G HA2 0.323 4.281 3.960 -0.002 0.000 0.289 32 G HA3 0.323 4.281 3.960 -0.002 0.000 0.289 32 G C -1.565 173.387 174.900 0.087 0.000 1.418 32 G CA -0.911 44.288 45.100 0.165 0.000 0.818 32 G HN 0.517 nan 8.290 nan 0.000 0.486 33 N N 0.668 119.401 118.700 0.055 0.000 2.558 33 N HA 0.440 5.179 4.740 -0.002 0.000 0.242 33 N C -1.389 174.116 175.510 -0.008 0.000 0.979 33 N CA -1.971 51.104 53.050 0.041 0.000 0.931 33 N CB 2.398 40.916 38.487 0.052 0.000 1.122 33 N HN 0.055 nan 8.380 nan 0.000 0.508 34 P HA -0.138 nan 4.420 nan 0.000 0.216 34 P C 0.396 177.443 177.300 -0.422 0.000 1.153 34 P CA 1.396 64.318 63.100 -0.296 0.000 0.858 34 P CB 0.069 31.492 31.700 -0.461 0.000 0.789 35 F N -0.303 119.641 119.950 -0.010 0.000 2.569 35 F HA 0.086 4.612 4.527 -0.002 0.000 0.295 35 F C 2.211 178.009 175.800 -0.003 0.000 1.115 35 F CA 0.624 58.615 58.000 -0.015 0.000 1.450 35 F CB -0.525 38.455 39.000 -0.033 0.000 1.107 35 F HN -0.082 nan 8.300 nan 0.000 0.563 36 E N -0.110 120.166 120.200 0.126 0.000 2.371 36 E HA 0.098 4.447 4.350 -0.002 0.000 0.194 36 E C 1.574 178.198 176.600 0.040 0.000 1.012 36 E CA 0.535 56.983 56.400 0.080 0.000 0.860 36 E CB -0.076 29.665 29.700 0.068 0.000 0.811 36 E HN 0.367 nan 8.360 nan 0.000 0.502 37 G N 2.528 111.333 108.800 0.008 0.000 2.182 37 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.248 37 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.248 37 G C 0.230 175.130 174.900 0.000 0.000 1.042 37 G CA 0.642 45.733 45.100 -0.014 0.000 0.775 37 G HN 0.326 nan 8.290 nan 0.000 0.501 38 T N -2.707 111.856 114.554 0.014 0.000 2.907 38 T HA 0.823 5.172 4.350 -0.002 0.000 0.292 38 T C -0.621 174.111 174.700 0.053 0.000 1.043 38 T CA 0.145 62.262 62.100 0.030 0.000 1.003 38 T CB 2.629 71.517 68.868 0.033 0.000 1.084 38 T HN 1.428 nan 8.240 nan 0.000 0.483 39 Q N 0.357 120.201 119.800 0.074 0.000 2.578 39 Q HA 0.649 4.988 4.340 -0.002 0.000 0.284 39 Q C -1.788 174.296 176.000 0.139 0.000 0.960 39 Q CA -1.066 54.824 55.803 0.145 0.000 0.809 39 Q CB 2.021 30.884 28.738 0.208 0.000 1.462 39 Q HN 0.833 nan 8.270 nan 0.000 0.392 40 E N 1.498 121.790 120.200 0.154 0.000 2.356 40 E HA 0.671 5.020 4.350 -0.002 0.000 0.275 40 E C -1.610 175.031 176.600 0.069 0.000 0.904 40 E CA -0.793 55.668 56.400 0.101 0.000 0.757 40 E CB 2.327 32.046 29.700 0.032 0.000 1.232 40 E HN 0.672 nan 8.360 nan 0.000 0.442 41 M N 1.448 121.092 119.600 0.073 0.000 2.575 41 M HA 0.548 5.027 4.480 -0.002 0.000 0.284 41 M C -1.714 174.579 176.300 -0.012 0.000 1.253 41 M CA -0.975 54.324 55.300 -0.001 0.000 0.861 41 M CB 2.330 35.029 32.600 0.166 0.000 1.733 41 M HN 0.236 nan 8.290 nan 0.000 0.462 42 K N 2.190 122.559 120.400 -0.051 0.000 2.274 42 K HA 0.681 5.000 4.320 -0.002 0.000 0.262 42 K C -2.018 174.564 176.600 -0.031 0.000 0.961 42 K CA -0.562 55.691 56.287 -0.057 0.000 0.833 42 K CB 1.220 33.677 32.500 -0.072 0.000 1.102 42 K HN 0.773 nan 8.250 nan 0.000 0.436 43 I N 3.278 123.818 120.570 -0.051 0.000 2.404 43 I HA 0.246 4.415 4.170 -0.002 0.000 0.293 43 I C -0.407 175.677 176.117 -0.055 0.000 0.992 43 I CA -0.327 60.969 61.300 -0.006 0.000 1.149 43 I CB 1.879 39.927 38.000 0.081 0.000 1.315 43 I HN 0.526 nan 8.210 nan 0.000 0.446 44 E N 4.860 125.058 120.200 -0.003 0.000 2.176 44 E HA 0.462 4.811 4.350 -0.002 0.000 0.267 44 E C -1.164 175.455 176.600 0.032 0.000 0.893 44 E CA -0.887 55.506 56.400 -0.012 0.000 0.761 44 E CB 2.473 32.168 29.700 -0.009 0.000 1.133 44 E HN 0.255 nan 8.360 nan 0.000 0.409 45 V N 5.267 125.194 119.914 0.021 0.000 2.427 45 V HA 0.045 4.164 4.120 -0.002 0.000 0.268 45 V C 1.142 177.268 176.094 0.055 0.000 1.046 45 V CA 0.340 62.677 62.300 0.061 0.000 0.970 45 V CB 0.075 31.918 31.823 0.033 0.000 1.001 45 V HN 0.677 nan 8.190 nan 0.000 0.476 46 I N 0.991 121.605 120.570 0.073 0.000 3.939 46 I HA 0.470 4.638 4.170 -0.002 0.000 0.313 46 I C 0.544 176.707 176.117 0.077 0.000 1.274 46 I CA 0.323 61.660 61.300 0.062 0.000 1.301 46 I CB 0.442 38.475 38.000 0.055 0.000 1.105 46 I HN 0.490 nan 8.210 nan 0.000 0.427 47 E N 1.013 121.271 120.200 0.095 0.000 2.314 47 E HA 0.512 4.861 4.350 -0.002 0.000 0.272 47 E C 0.008 176.694 176.600 0.143 0.000 0.884 47 E CA -0.393 56.080 56.400 0.121 0.000 0.753 47 E CB 2.037 31.840 29.700 0.171 0.000 1.213 47 E HN 0.263 nan 8.360 nan 0.000 0.432 48 G N 1.642 110.544 108.800 0.171 0.000 2.143 48 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.249 48 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.249 48 G C 0.385 175.463 174.900 0.297 0.000 0.981 48 G CA -0.116 45.142 45.100 0.262 0.000 0.665 48 G HN 0.725 nan 8.290 nan 0.000 0.528 49 G N 0.184 109.069 108.800 0.143 0.000 2.451 49 G HA2 0.723 4.682 3.960 -0.002 0.000 0.303 49 G HA3 0.723 4.682 3.960 -0.002 0.000 0.303 49 G C -1.157 173.765 174.900 0.038 0.000 1.166 49 G CA -0.440 44.689 45.100 0.049 0.000 0.884 49 G HN 0.344 nan 8.290 nan 0.000 0.514 50 P HA 0.259 nan 4.420 nan 0.000 0.275 50 P C -0.073 177.123 177.300 -0.175 0.000 1.228 50 P CA -0.500 62.550 63.100 -0.082 0.000 0.786 50 P CB 1.109 32.762 31.700 -0.079 0.000 0.927 51 L N 4.255 125.302 121.223 -0.294 0.000 2.499 51 L HA 0.058 4.397 4.340 -0.002 0.000 0.273 51 L C -0.975 175.541 176.870 -0.590 0.000 1.195 51 L CA -1.070 53.401 54.840 -0.615 0.000 0.882 51 L CB -0.010 41.498 42.059 -0.918 0.000 1.133 51 L HN 0.367 nan 8.230 nan 0.000 0.483 52 P HA 0.082 nan 4.420 nan 0.000 0.256 52 P C -0.725 176.491 177.300 -0.140 0.000 1.384 52 P CA 0.249 63.148 63.100 -0.335 0.000 0.879 52 P CB -0.137 31.380 31.700 -0.304 0.000 1.403 53 F N -2.503 117.356 119.950 -0.152 0.000 2.643 53 F HA 0.792 5.317 4.527 -0.002 0.000 0.314 53 F C -0.678 175.092 175.800 -0.051 0.000 1.096 53 F CA -2.459 55.484 58.000 -0.095 0.000 0.953 53 F CB 0.401 39.339 39.000 -0.103 0.000 1.345 53 F HN -0.204 nan 8.300 nan 0.000 0.468 54 A N 1.542 124.512 122.820 0.250 0.000 2.524 54 A HA 0.205 4.524 4.320 -0.002 0.000 0.250 54 A C 0.591 178.385 177.584 0.350 0.000 1.078 54 A CA -0.202 51.984 52.037 0.248 0.000 0.761 54 A CB -0.597 18.505 19.000 0.170 0.000 1.012 54 A HN 0.962 nan 8.150 nan 0.000 0.500 55 F N 2.492 122.521 119.950 0.131 0.000 2.250 55 F HA -0.236 4.290 4.527 -0.002 0.000 0.301 55 F C 1.854 177.709 175.800 0.092 0.000 1.077 55 F CA 2.439 60.459 58.000 0.033 0.000 1.348 55 F CB -0.306 38.631 39.000 -0.104 0.000 1.040 55 F HN 0.852 nan 8.300 nan 0.000 0.509 56 H N 0.292 119.397 119.070 0.058 0.000 2.390 56 H HA -0.204 4.351 4.556 -0.002 0.000 0.298 56 H C 2.242 177.507 175.328 -0.106 0.000 1.106 56 H CA 2.052 58.098 56.048 -0.003 0.000 1.297 56 H CB -0.931 28.855 29.762 0.040 0.000 1.375 56 H HN 0.548 nan 8.280 nan 0.000 0.509 57 I N -1.618 118.976 120.570 0.040 0.000 2.916 57 I HA -0.094 4.075 4.170 -0.002 0.000 0.267 57 I C 1.040 177.071 176.117 -0.143 0.000 1.263 57 I CA 1.288 62.558 61.300 -0.050 0.000 1.471 57 I CB -0.191 37.766 38.000 -0.072 0.000 1.089 57 I HN 0.130 nan 8.210 nan 0.000 0.468 58 L N -0.007 121.031 121.223 -0.309 0.000 2.585 58 L HA 0.179 4.518 4.340 -0.002 0.000 0.226 58 L C 2.308 178.957 176.870 -0.368 0.000 1.113 58 L CA -0.016 54.594 54.840 -0.382 0.000 0.876 58 L CB -0.197 41.490 42.059 -0.621 0.000 1.072 58 L HN 0.132 nan 8.230 nan 0.000 0.468 59 S N 0.381 115.896 115.700 -0.309 0.000 2.359 59 S HA -0.186 4.283 4.470 -0.002 0.000 0.224 59 S C 2.053 176.620 174.600 -0.054 0.000 1.035 59 S CA 2.203 60.324 58.200 -0.132 0.000 1.018 59 S CB -0.346 62.831 63.200 -0.038 0.000 0.876 59 S HN 0.629 nan 8.310 nan 0.000 0.448 60 T N -0.805 113.717 114.554 -0.053 0.000 3.160 60 T HA 0.160 4.509 4.350 -0.002 0.000 0.257 60 T C 1.312 175.991 174.700 -0.034 0.000 1.147 60 T CA 0.808 62.888 62.100 -0.033 0.000 1.064 60 T CB -0.112 68.739 68.868 -0.028 0.000 0.949 60 T HN 0.207 nan 8.240 nan 0.000 0.526 61 S N -0.126 115.551 115.700 -0.039 0.000 2.512 61 S HA 0.271 4.740 4.470 -0.002 0.000 0.216 61 S C 1.220 175.824 174.600 0.006 0.000 1.006 61 S CA -0.612 57.577 58.200 -0.019 0.000 0.915 61 S CB -0.263 62.931 63.200 -0.010 0.000 0.824 61 S HN 0.601 nan 8.310 nan 0.000 0.497 62 C N 0.000 119.313 119.300 0.021 0.000 2.653 62 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 62 C CA 0.000 59.071 59.018 0.088 0.000 1.963 62 C CB 0.000 27.832 27.740 0.154 0.000 2.134 62 C HN 0.000 nan 8.230 nan 0.000 0.568