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 3huz_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 1.931 122.333 120.400 0.004 0.000 2.356 3 K HA -0.108 4.212 4.320 0.000 0.000 0.252 3 K C 0.439 177.043 176.600 0.006 0.000 1.187 3 K CA 0.402 56.692 56.287 0.005 0.000 1.227 3 K CB -0.149 32.354 32.500 0.005 0.000 0.758 3 K HN 0.541 nan 8.250 nan 0.000 0.510 4 M N 4.651 124.255 119.600 0.006 0.000 2.260 4 M HA -0.040 4.440 4.480 0.000 0.000 0.348 4 M C -0.118 176.189 176.300 0.013 0.000 1.342 4 M CA 0.913 56.218 55.300 0.008 0.000 1.040 4 M CB 0.467 33.071 32.600 0.007 0.000 1.810 4 M HN 0.394 nan 8.290 nan 0.000 0.453 5 K N 1.858 122.268 120.400 0.017 0.000 2.179 5 K HA 0.406 4.726 4.320 0.000 0.000 0.238 5 K C -0.246 176.375 176.600 0.035 0.000 1.033 5 K CA -0.534 55.767 56.287 0.024 0.000 0.926 5 K CB 1.116 33.632 32.500 0.026 0.000 1.151 5 K HN 0.712 nan 8.250 nan 0.000 0.492 6 T N -0.960 113.621 114.554 0.045 0.000 2.807 6 T HA 0.094 4.444 4.350 0.000 0.000 0.279 6 T C -0.510 174.253 174.700 0.105 0.000 0.993 6 T CA -0.753 61.385 62.100 0.063 0.000 0.970 6 T CB 0.775 69.668 68.868 0.041 0.000 0.950 6 T HN 0.571 nan 8.240 nan 0.000 0.441 7 H N 3.520 122.592 119.070 0.003 0.000 4.181 7 H HA 0.190 4.746 4.556 0.000 0.000 0.216 7 H C 1.368 176.699 175.328 0.005 0.000 1.325 7 H CA -0.015 56.035 56.048 0.004 0.000 1.529 7 H CB 0.015 29.779 29.762 0.004 0.000 1.761 7 H HN 0.639 nan 8.280 nan 0.000 0.727 8 K N 2.471 122.845 120.400 -0.043 0.000 2.318 8 K HA -0.160 4.160 4.320 0.000 0.000 0.204 8 K C 2.108 178.569 176.600 -0.233 0.000 1.044 8 K CA 1.395 57.620 56.287 -0.103 0.000 0.932 8 K CB -0.510 31.961 32.500 -0.048 0.000 0.734 8 K HN 0.777 nan 8.250 nan 0.000 0.473 9 G N -0.208 108.276 108.800 -0.528 0.000 2.524 9 G HA2 -0.250 3.710 3.960 0.000 0.000 0.215 9 G HA3 -0.250 3.710 3.960 0.000 0.000 0.215 9 G C 1.572 176.248 174.900 -0.373 0.000 1.239 9 G CA 1.384 46.167 45.100 -0.529 0.000 0.798 9 G HN 0.418 nan 8.290 nan 0.000 0.557 10 A N 1.076 123.629 122.820 -0.445 0.000 1.882 10 A HA -0.277 4.043 4.320 0.000 0.000 0.220 10 A C 2.230 179.767 177.584 -0.079 0.000 1.253 10 A CA 2.866 54.828 52.037 -0.124 0.000 0.664 10 A CB -0.832 18.176 19.000 0.014 0.000 0.838 10 A HN 0.461 nan 8.150 nan 0.000 0.460 11 K N -0.207 120.148 120.400 -0.075 0.000 2.293 11 K HA -0.193 4.127 4.320 0.000 0.000 0.204 11 K C 1.454 178.029 176.600 -0.042 0.000 1.045 11 K CA 1.854 58.116 56.287 -0.041 0.000 0.933 11 K CB -0.148 32.332 32.500 -0.033 0.000 0.736 11 K HN 0.553 nan 8.250 nan 0.000 0.463 12 K N 0.062 120.423 120.400 -0.066 0.000 2.404 12 K HA 0.009 4.329 4.320 0.000 0.000 0.194 12 K C 0.423 177.001 176.600 -0.036 0.000 1.023 12 K CA 0.278 56.536 56.287 -0.049 0.000 1.094 12 K CB 0.441 32.905 32.500 -0.060 0.000 0.841 12 K HN 0.237 nan 8.250 nan 0.000 0.523 13 R N -0.552 119.928 120.500 -0.033 0.000 2.522 13 R HA 0.278 4.618 4.340 0.000 0.000 0.373 13 R C -1.124 175.175 176.300 -0.001 0.000 1.062 13 R CA -0.379 55.712 56.100 -0.015 0.000 1.167 13 R CB 0.416 30.706 30.300 -0.017 0.000 1.378 13 R HN -0.091 nan 8.270 nan 0.000 0.662 14 V N 0.437 120.352 119.914 0.003 0.000 3.088 14 V HA 0.359 4.479 4.120 0.000 0.000 0.272 14 V C -1.867 174.239 176.094 0.020 0.000 1.611 14 V CA -0.795 61.516 62.300 0.018 0.000 0.990 14 V CB 2.612 34.450 31.823 0.024 0.000 1.234 14 V HN 0.388 nan 8.190 nan 0.000 0.453 15 K N 4.524 124.943 120.400 0.031 0.000 2.468 15 K HA 0.603 4.923 4.320 0.000 0.000 0.252 15 K C -1.548 175.079 176.600 0.044 0.000 0.932 15 K CA -0.668 55.637 56.287 0.031 0.000 0.794 15 K CB 2.188 34.705 32.500 0.028 0.000 1.241 15 K HN 0.712 nan 8.250 nan 0.000 0.428 16 I N 3.771 124.363 120.570 0.036 0.000 2.396 16 I HA 0.123 4.293 4.170 0.000 0.000 0.292 16 I C 0.725 176.867 176.117 0.041 0.000 0.999 16 I CA -0.038 61.284 61.300 0.037 0.000 1.310 16 I CB 1.503 39.518 38.000 0.024 0.000 1.404 16 I HN 0.814 nan 8.210 nan 0.000 0.496 17 T N 3.349 117.935 114.554 0.053 0.000 2.771 17 T HA 0.366 4.716 4.350 0.000 0.000 0.290 17 T C 1.164 175.887 174.700 0.038 0.000 1.005 17 T CA 0.005 62.140 62.100 0.059 0.000 0.944 17 T CB 1.244 70.171 68.868 0.100 0.000 1.147 17 T HN 0.637 nan 8.240 nan 0.000 0.534 18 A N 0.428 123.271 122.820 0.039 0.000 1.930 18 A HA 0.040 4.360 4.320 0.000 0.000 0.217 18 A C 2.615 180.210 177.584 0.019 0.000 1.175 18 A CA 1.766 53.819 52.037 0.026 0.000 0.627 18 A CB -1.430 17.586 19.000 0.027 0.000 0.815 18 A HN 0.779 nan 8.150 nan 0.000 0.443 19 S N -1.698 114.015 115.700 0.021 0.000 2.355 19 S HA 0.224 4.694 4.470 0.000 0.000 0.222 19 S C 1.600 176.193 174.600 -0.012 0.000 1.031 19 S CA 1.579 59.780 58.200 0.002 0.000 0.993 19 S CB -0.132 63.063 63.200 -0.008 0.000 0.859 19 S HN 1.471 nan 8.310 nan 0.000 0.453 20 G N 0.289 109.082 108.800 -0.012 0.000 2.902 20 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 20 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 20 G C -0.314 174.566 174.900 -0.034 0.000 0.976 20 G CA -0.706 44.383 45.100 -0.019 0.000 0.794 20 G HN 0.376 nan 8.290 nan 0.000 0.557 21 K N 1.003 121.372 120.400 -0.052 0.000 2.448 21 K HA 0.467 4.787 4.320 0.000 0.000 0.278 21 K C 0.147 176.756 176.600 0.014 0.000 1.009 21 K CA -0.092 56.136 56.287 -0.099 0.000 0.995 21 K CB 1.867 34.259 32.500 -0.180 0.000 0.917 21 K HN 0.022 nan 8.250 nan 0.000 0.481 22 V N 3.368 123.295 119.914 0.023 0.000 2.481 22 V HA 0.242 4.362 4.120 0.000 0.000 0.286 22 V C -0.182 176.003 176.094 0.151 0.000 1.042 22 V CA -0.824 61.519 62.300 0.072 0.000 0.928 22 V CB 1.607 33.458 31.823 0.045 0.000 0.986 22 V HN 0.436 nan 8.190 nan 0.000 0.462 23 V N 4.007 124.000 119.914 0.132 0.000 2.487 23 V HA 0.870 4.990 4.120 0.000 0.000 0.298 23 V C 0.232 176.368 176.094 0.070 0.000 1.028 23 V CA -0.206 62.172 62.300 0.129 0.000 0.860 23 V CB 1.504 33.394 31.823 0.112 0.000 0.991 23 V HN 1.069 nan 8.190 nan 0.000 0.427 24 A N 5.766 128.622 122.820 0.060 0.000 2.437 24 A HA 0.980 5.300 4.320 0.000 0.000 0.288 24 A C -0.578 177.018 177.584 0.020 0.000 1.201 24 A CA -0.865 51.194 52.037 0.036 0.000 0.795 24 A CB 1.598 20.622 19.000 0.041 0.000 1.359 24 A HN 0.610 nan 8.150 nan 0.000 0.435 25 M N 0.940 120.549 119.600 0.015 0.000 2.291 25 M HA 0.340 4.820 4.480 0.000 0.000 0.324 25 M C 0.205 176.510 176.300 0.010 0.000 1.148 25 M CA -0.466 54.838 55.300 0.007 0.000 1.104 25 M CB 0.603 33.207 32.600 0.007 0.000 1.483 25 M HN 0.503 nan 8.290 nan 0.000 0.467 26 K N 1.344 121.747 120.400 0.004 0.000 2.258 26 K HA 0.230 4.550 4.320 0.000 0.000 0.264 26 K C 0.386 176.994 176.600 0.015 0.000 1.007 26 K CA 0.029 56.320 56.287 0.007 0.000 0.941 26 K CB 0.437 32.937 32.500 -0.000 0.000 0.966 26 K HN 0.885 nan 8.250 nan 0.000 0.480 27 T N -3.201 111.365 114.554 0.020 0.000 2.893 27 T HA 0.527 4.877 4.350 0.000 0.000 0.279 27 T C 0.572 175.290 174.700 0.029 0.000 0.991 27 T CA 0.003 62.119 62.100 0.027 0.000 0.950 27 T CB 1.240 70.126 68.868 0.030 0.000 1.223 27 T HN 0.704 nan 8.240 nan 0.000 0.585 28 G N 0.836 109.659 108.800 0.039 0.000 2.351 28 G HA2 -0.196 3.764 3.960 0.000 0.000 0.297 28 G HA3 -0.196 3.764 3.960 0.000 0.000 0.297 28 G C 0.043 174.965 174.900 0.038 0.000 1.054 28 G CA 0.590 45.714 45.100 0.040 0.000 1.123 28 G HN 0.989 nan 8.290 nan 0.000 0.512 29 K N -1.096 119.334 120.400 0.050 0.000 2.744 29 K HA 0.162 4.482 4.320 0.000 0.000 0.165 29 K C 1.587 178.228 176.600 0.067 0.000 1.171 29 K CA -0.573 55.741 56.287 0.046 0.000 1.150 29 K CB 0.027 32.543 32.500 0.027 0.000 0.862 29 K HN 0.131 nan 8.250 nan 0.000 0.460 30 R N 0.288 120.851 120.500 0.105 0.000 2.206 30 R HA 0.102 4.442 4.340 0.000 0.000 0.198 30 R C 0.987 177.417 176.300 0.217 0.000 0.986 30 R CA 1.205 57.379 56.100 0.123 0.000 1.029 30 R CB 0.313 30.670 30.300 0.095 0.000 0.966 30 R HN 0.513 nan 8.270 nan 0.000 0.487 31 H N -1.819 117.274 119.070 0.038 0.000 3.619 31 H HA 0.021 4.577 4.556 0.000 0.000 0.273 31 H C 0.771 176.142 175.328 0.072 0.000 1.111 31 H CA -0.004 56.074 56.048 0.049 0.000 1.140 31 H CB -0.640 29.143 29.762 0.036 0.000 2.400 31 H HN 0.094 nan 8.280 nan 0.000 0.847 32 L N -0.965 120.171 121.223 -0.146 0.000 2.492 32 L HA 0.350 4.690 4.340 0.000 0.000 0.223 32 L C 0.305 177.208 176.870 0.054 0.000 1.132 32 L CA -0.162 54.596 54.840 -0.137 0.000 0.850 32 L CB -0.492 41.535 42.059 -0.055 0.000 0.966 32 L HN -0.023 nan 8.230 nan 0.000 0.454 33 N N 0.231 118.970 118.700 0.066 0.000 2.344 33 N HA 0.059 4.799 4.740 0.000 0.000 0.236 33 N C 0.112 175.752 175.510 0.217 0.000 1.279 33 N CA 0.893 53.998 53.050 0.091 0.000 0.882 33 N CB 0.341 38.865 38.487 0.061 0.000 1.110 33 N HN 0.575 nan 8.380 nan 0.000 0.436 34 W N 0.376 121.662 121.300 -0.024 0.000 0.827 34 W HA 0.003 4.663 4.660 -0.000 0.000 0.136 34 W C -1.556 174.953 176.519 -0.015 0.000 0.591 34 W CA -0.060 57.273 57.345 -0.019 0.000 0.377 34 W CB 0.206 29.648 29.460 -0.029 0.000 0.579 34 W HN 0.515 nan 8.180 nan 0.000 0.382 35 Q N 2.129 121.422 119.800 -0.845 0.000 2.869 35 Q HA 0.279 4.619 4.340 0.000 0.000 0.213 35 Q C -1.746 173.814 176.000 -0.734 0.000 0.762 35 Q CA -0.198 54.979 55.803 -1.043 0.000 1.065 35 Q CB 0.452 28.182 28.738 -1.681 0.000 1.594 35 Q HN 0.158 nan 8.270 nan 0.000 0.503 36 K N 1.522 121.708 120.400 -0.357 0.000 2.541 36 K HA 0.388 4.708 4.320 0.000 0.000 0.250 36 K C -0.490 176.014 176.600 -0.159 0.000 0.950 36 K CA -0.827 55.339 56.287 -0.201 0.000 0.805 36 K CB 1.898 34.338 32.500 -0.100 0.000 1.166 36 K HN 0.613 nan 8.250 nan 0.000 0.430 37 S N 0.850 116.469 115.700 -0.134 0.000 3.116 37 S HA -0.113 4.357 4.470 0.000 0.000 0.367 37 S C 1.453 176.005 174.600 -0.080 0.000 1.202 37 S CA 0.113 58.253 58.200 -0.101 0.000 1.018 37 S CB 0.373 63.529 63.200 -0.073 0.000 0.726 37 S HN 0.889 nan 8.310 nan 0.000 0.506 38 G N 2.853 111.607 108.800 -0.076 0.000 2.605 38 G HA2 -0.309 3.651 3.960 0.000 0.000 0.222 38 G HA3 -0.309 3.651 3.960 0.000 0.000 0.222 38 G C 1.199 176.073 174.900 -0.044 0.000 1.092 38 G CA 1.122 46.188 45.100 -0.058 0.000 0.730 38 G HN 0.808 nan 8.290 nan 0.000 0.588 39 K N 0.215 120.589 120.400 -0.043 0.000 2.001 39 K HA -0.074 4.246 4.320 0.000 0.000 0.208 39 K C 2.373 178.955 176.600 -0.030 0.000 1.048 39 K CA 1.270 57.537 56.287 -0.034 0.000 0.932 39 K CB -0.198 32.283 32.500 -0.032 0.000 0.715 39 K HN 0.397 nan 8.250 nan 0.000 0.437 40 E N 0.651 120.832 120.200 -0.033 0.000 2.035 40 E HA -0.265 4.085 4.350 0.000 0.000 0.204 40 E C 2.111 178.698 176.600 -0.021 0.000 1.025 40 E CA 2.033 58.418 56.400 -0.025 0.000 0.835 40 E CB -0.302 29.382 29.700 -0.027 0.000 0.764 40 E HN 0.347 nan 8.360 nan 0.000 0.457 41 I N 0.424 120.980 120.570 -0.025 0.000 2.069 41 I HA -0.339 3.831 4.170 0.000 0.000 0.237 41 I C 2.854 178.961 176.117 -0.017 0.000 1.053 41 I CA 1.359 62.648 61.300 -0.018 0.000 1.311 41 I CB -0.476 37.511 38.000 -0.021 0.000 1.030 41 I HN 0.118 nan 8.210 nan 0.000 0.398 42 R N 1.078 121.565 120.500 -0.022 0.000 2.159 42 R HA -0.247 4.093 4.340 0.000 0.000 0.252 42 R C 1.443 177.731 176.300 -0.021 0.000 1.144 42 R CA 1.755 57.843 56.100 -0.021 0.000 0.961 42 R CB -0.254 30.032 30.300 -0.023 0.000 0.877 42 R HN 0.492 nan 8.270 nan 0.000 0.444 43 Q N 0.555 120.342 119.800 -0.021 0.000 2.600 43 Q HA -0.001 4.339 4.340 0.000 0.000 0.276 43 Q C -0.588 175.400 176.000 -0.019 0.000 1.006 43 Q CA 0.383 56.173 55.803 -0.022 0.000 0.942 43 Q CB 0.393 29.118 28.738 -0.022 0.000 1.383 43 Q HN -0.029 nan 8.270 nan 0.000 0.414 44 K N 0.117 120.506 120.400 -0.017 0.000 3.022 44 K HA 0.237 4.557 4.320 0.000 0.000 0.178 44 K C 0.189 176.780 176.600 -0.016 0.000 1.089 44 K CA -0.204 56.075 56.287 -0.013 0.000 0.916 44 K CB 0.878 33.376 32.500 -0.004 0.000 1.159 44 K HN 0.313 nan 8.250 nan 0.000 0.592 45 G N 0.082 108.866 108.800 -0.025 0.000 3.411 45 G HA2 0.286 4.246 3.960 0.000 0.000 0.186 45 G HA3 0.286 4.246 3.960 0.000 0.000 0.186 45 G C -0.108 174.772 174.900 -0.033 0.000 1.766 45 G CA -0.155 44.927 45.100 -0.030 0.000 0.971 45 G HN 0.291 nan 8.290 nan 0.000 0.590 46 R N -1.093 119.376 120.500 -0.052 0.000 3.055 46 R HA 0.681 5.021 4.340 0.000 0.000 0.231 46 R C -0.872 175.376 176.300 -0.086 0.000 1.443 46 R CA -0.611 55.457 56.100 -0.054 0.000 1.063 46 R CB 1.766 32.035 30.300 -0.052 0.000 1.514 46 R HN 0.627 nan 8.270 nan 0.000 0.510 47 K N -0.842 119.508 120.400 -0.082 0.000 2.735 47 K HA 0.299 4.619 4.320 0.000 0.000 0.295 47 K C -1.533 175.077 176.600 0.016 0.000 1.052 47 K CA -0.713 55.506 56.287 -0.114 0.000 0.853 47 K CB 0.472 32.947 32.500 -0.041 0.000 1.535 47 K HN 0.311 nan 8.250 nan 0.000 0.383 48 F N 0.302 120.255 119.950 0.006 0.000 2.411 48 F HA 0.761 5.288 4.527 0.000 0.000 0.324 48 F C -0.041 175.763 175.800 0.007 0.000 1.086 48 F CA -1.065 56.938 58.000 0.006 0.000 1.028 48 F CB 2.141 41.144 39.000 0.005 0.000 1.284 48 F HN 0.381 nan 8.300 nan 0.000 0.501 49 V N 1.174 121.219 119.914 0.218 0.000 2.969 49 V HA 0.666 4.786 4.120 0.000 0.000 0.304 49 V C -1.764 174.350 176.094 0.032 0.000 1.192 49 V CA -0.861 61.501 62.300 0.102 0.000 0.962 49 V CB 1.596 33.466 31.823 0.079 0.000 1.045 49 V HN 0.561 nan 8.190 nan 0.000 0.428 50 L N 3.430 124.663 121.223 0.016 0.000 2.409 50 L HA 1.019 5.359 4.340 0.000 0.000 0.262 50 L C 0.576 177.441 176.870 -0.009 0.000 0.992 50 L CA 0.798 55.626 54.840 -0.020 0.000 0.817 50 L CB 1.664 43.703 42.059 -0.033 0.000 1.350 50 L HN 2.206 nan 8.230 nan 0.000 0.411 51 A N 2.280 125.089 122.820 -0.017 0.000 1.710 51 A HA -0.325 3.995 4.320 0.000 0.000 0.225 51 A C 1.649 179.231 177.584 -0.004 0.000 0.527 51 A CA 2.280 54.311 52.037 -0.010 0.000 1.123 51 A CB -2.274 16.724 19.000 -0.004 0.000 1.445 51 A HN 1.415 nan 8.150 nan 0.000 0.714 52 K N 0.078 120.480 120.400 0.003 0.000 2.366 52 K HA 0.278 4.598 4.320 0.000 0.000 0.198 52 K C -0.016 176.591 176.600 0.012 0.000 1.044 52 K CA 1.634 57.926 56.287 0.010 0.000 0.973 52 K CB -1.248 31.263 32.500 0.018 0.000 0.767 52 K HN 0.800 nan 8.250 nan 0.000 0.475 53 P HA 0.044 nan 4.420 nan 0.000 0.239 53 P C 1.420 178.719 177.300 -0.001 0.000 1.188 53 P CA 1.200 64.305 63.100 0.008 0.000 0.794 53 P CB 0.729 32.429 31.700 -0.000 0.000 0.937 54 E N 0.961 121.155 120.200 -0.009 0.000 2.153 54 E HA -0.074 4.276 4.350 0.000 0.000 0.194 54 E C 2.104 178.702 176.600 -0.004 0.000 0.988 54 E CA 1.504 57.897 56.400 -0.011 0.000 0.811 54 E CB -1.194 28.497 29.700 -0.015 0.000 0.746 54 E HN 0.354 nan 8.360 nan 0.000 0.466 55 A N 0.564 123.385 122.820 0.000 0.000 1.843 55 A HA 0.231 4.551 4.320 0.000 0.000 0.213 55 A C 2.548 180.140 177.584 0.012 0.000 1.202 55 A CA 2.209 54.247 52.037 0.002 0.000 0.607 55 A CB -0.862 18.139 19.000 0.001 0.000 0.847 55 A HN 0.689 nan 8.150 nan 0.000 0.445 56 E N -0.521 119.693 120.200 0.024 0.000 2.267 56 E HA -0.170 4.180 4.350 0.000 0.000 0.197 56 E C 2.145 178.771 176.600 0.042 0.000 0.998 56 E CA 2.344 58.771 56.400 0.045 0.000 0.830 56 E CB -1.231 28.500 29.700 0.051 0.000 0.751 56 E HN 0.811 nan 8.360 nan 0.000 0.491 57 R N 0.586 121.101 120.500 0.025 0.000 2.073 57 R HA 0.190 4.530 4.340 0.000 0.000 0.229 57 R C 2.406 178.718 176.300 0.020 0.000 1.120 57 R CA 1.215 57.327 56.100 0.020 0.000 0.967 57 R CB -0.809 29.495 30.300 0.006 0.000 0.862 57 R HN 0.495 nan 8.270 nan 0.000 0.436 58 I N 1.805 122.383 120.570 0.014 0.000 2.530 58 I HA -0.187 3.983 4.170 0.000 0.000 0.257 58 I C 2.731 178.859 176.117 0.018 0.000 1.179 58 I CA 2.036 63.342 61.300 0.010 0.000 1.440 58 I CB -1.053 36.948 38.000 0.001 0.000 1.087 58 I HN 0.556 nan 8.210 nan 0.000 0.440 59 K N 0.103 120.522 120.400 0.032 0.000 2.505 59 K HA 0.049 4.369 4.320 0.000 0.000 0.192 59 K C 1.495 178.143 176.600 0.079 0.000 1.025 59 K CA 0.563 56.884 56.287 0.057 0.000 1.086 59 K CB -0.160 32.391 32.500 0.085 0.000 0.840 59 K HN 0.167 nan 8.250 nan 0.000 0.514 60 L N -0.456 120.798 121.223 0.051 0.000 2.541 60 L HA 0.124 4.464 4.340 0.000 0.000 0.187 60 L C 2.088 178.975 176.870 0.029 0.000 1.098 60 L CA 1.169 56.034 54.840 0.042 0.000 0.846 60 L CB -0.656 41.423 42.059 0.033 0.000 1.151 60 L HN 0.423 nan 8.230 nan 0.000 0.492 61 L N 0.362 121.598 121.223 0.021 0.000 3.374 61 L HA -0.376 3.964 4.340 0.000 0.000 0.169 61 L C 1.870 178.747 176.870 0.013 0.000 4.401 61 L CA 2.497 57.346 54.840 0.015 0.000 0.479 61 L CB -2.526 39.541 42.059 0.013 0.000 3.499 61 L HN 0.320 nan 8.230 nan 0.000 0.485 62 L N 1.505 122.737 121.223 0.014 0.000 2.661 62 L HA 0.221 4.561 4.340 0.000 0.000 0.236 62 L C -0.021 176.855 176.870 0.010 0.000 1.176 62 L CA 1.057 55.904 54.840 0.011 0.000 0.836 62 L CB -1.651 40.415 42.059 0.012 0.000 0.960 62 L HN 0.846 nan 8.230 nan 0.000 0.455 63 P HA 0.000 nan 4.420 nan 0.000 0.000 63 P CA 0.000 nan 63.100 nan 0.000 0.000 63 P CB 0.000 nan 31.700 nan 0.000 0.000