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 1vsp_1_a DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPY 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 0.000 177.300 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 K N 0.650 121.051 120.400 0.001 0.000 2.515 3 K HA 0.283 4.603 4.320 -0.000 0.000 0.196 3 K C 0.340 176.941 176.600 0.001 0.000 1.038 3 K CA 0.730 57.019 56.287 0.002 0.000 0.967 3 K CB -0.344 32.159 32.500 0.004 0.000 0.780 3 K HN 0.252 nan 8.250 nan 0.000 0.483 4 M N 1.083 120.683 119.600 -0.000 0.000 4.046 4 M HA -0.192 4.288 4.480 -0.000 0.000 0.157 4 M C -1.234 175.068 176.300 0.003 0.000 1.532 4 M CA 0.758 56.057 55.300 -0.001 0.000 1.097 4 M CB -0.427 32.170 32.600 -0.005 0.000 1.346 4 M HN 0.139 nan 8.290 nan 0.000 0.191 5 K N 1.209 121.613 120.400 0.007 0.000 2.413 5 K HA 0.668 4.988 4.320 -0.000 0.000 0.257 5 K C 0.081 176.697 176.600 0.027 0.000 0.946 5 K CA -0.699 55.598 56.287 0.016 0.000 0.823 5 K CB 1.750 34.262 32.500 0.020 0.000 1.109 5 K HN 0.608 nan 8.250 nan 0.000 0.427 6 T N -0.123 114.445 114.554 0.024 0.000 2.934 6 T HA -0.147 4.203 4.350 -0.000 0.000 0.321 6 T C 0.192 174.948 174.700 0.093 0.000 1.080 6 T CA -0.165 61.957 62.100 0.035 0.000 1.132 6 T CB 0.130 69.001 68.868 0.005 0.000 1.039 6 T HN 0.702 nan 8.240 nan 0.000 0.543 7 H N 2.845 121.905 119.070 -0.017 0.000 3.015 7 H HA 0.151 4.707 4.556 -0.000 0.000 0.268 7 H C 1.213 176.538 175.328 -0.006 0.000 1.113 7 H CA -0.614 55.428 56.048 -0.010 0.000 1.479 7 H CB 0.436 30.192 29.762 -0.010 0.000 1.493 7 H HN 0.735 nan 8.280 nan 0.000 0.486 8 K N 3.404 123.764 120.400 -0.067 0.000 2.057 8 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 8 K C 2.164 178.515 176.600 -0.416 0.000 1.049 8 K CA 1.047 57.236 56.287 -0.163 0.000 0.931 8 K CB -0.199 32.273 32.500 -0.047 0.000 0.714 8 K HN 0.844 nan 8.250 nan 0.000 0.440 9 G N 1.597 109.889 108.800 -0.848 0.000 2.631 9 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.219 9 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.219 9 G C 1.641 176.176 174.900 -0.609 0.000 1.214 9 G CA 1.686 46.300 45.100 -0.810 0.000 0.785 9 G HN 0.409 nan 8.290 nan 0.000 0.596 10 A N 0.446 122.791 122.820 -0.792 0.000 1.908 10 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 10 A C 2.256 179.746 177.584 -0.157 0.000 1.181 10 A CA 2.315 54.218 52.037 -0.224 0.000 0.627 10 A CB -0.478 18.504 19.000 -0.030 0.000 0.818 10 A HN 0.453 nan 8.150 nan 0.000 0.445 11 K N -0.138 120.152 120.400 -0.183 0.000 2.283 11 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 11 K C 1.468 178.021 176.600 -0.080 0.000 1.048 11 K CA 1.403 57.633 56.287 -0.095 0.000 0.948 11 K CB -0.121 32.334 32.500 -0.075 0.000 0.742 11 K HN 0.411 nan 8.250 nan 0.000 0.458 12 K N 0.155 120.486 120.400 -0.116 0.000 2.555 12 K HA -0.079 4.241 4.320 -0.000 0.000 0.193 12 K C 1.697 178.267 176.600 -0.050 0.000 1.032 12 K CA 0.703 56.944 56.287 -0.076 0.000 1.004 12 K CB 0.244 32.691 32.500 -0.088 0.000 0.804 12 K HN 0.299 nan 8.250 nan 0.000 0.496 13 R N -1.207 119.263 120.500 -0.050 0.000 3.372 13 R HA 0.102 4.442 4.340 -0.000 0.000 0.150 13 R C 0.837 177.129 176.300 -0.012 0.000 0.739 13 R CA 0.037 56.122 56.100 -0.025 0.000 1.041 13 R CB -0.283 30.005 30.300 -0.021 0.000 1.530 13 R HN 0.004 nan 8.270 nan 0.000 0.534 14 V N 0.665 120.571 119.914 -0.012 0.000 3.295 14 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 14 V C -0.472 175.629 176.094 0.011 0.000 1.068 14 V CA -0.765 61.537 62.300 0.004 0.000 1.062 14 V CB 1.138 32.967 31.823 0.010 0.000 1.162 14 V HN 0.340 nan 8.190 nan 0.000 0.456 15 K N 1.181 121.595 120.400 0.023 0.000 2.523 15 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 15 K C -1.551 175.075 176.600 0.043 0.000 0.932 15 K CA -0.682 55.624 56.287 0.032 0.000 0.812 15 K CB 1.866 34.383 32.500 0.028 0.000 1.326 15 K HN 0.945 nan 8.250 nan 0.000 0.433 16 I N 4.073 124.675 120.570 0.054 0.000 2.378 16 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 16 I C -0.701 175.456 176.117 0.067 0.000 0.992 16 I CA -0.160 61.177 61.300 0.062 0.000 1.154 16 I CB 1.542 39.578 38.000 0.061 0.000 1.315 16 I HN 0.845 nan 8.210 nan 0.000 0.448 17 T N 5.003 119.593 114.554 0.059 0.000 2.737 17 T HA 0.458 4.808 4.350 -0.000 0.000 0.296 17 T C 0.665 175.397 174.700 0.054 0.000 0.922 17 T CA -0.413 61.717 62.100 0.049 0.000 1.079 17 T CB 0.503 69.394 68.868 0.038 0.000 0.892 17 T HN 0.856 nan 8.240 nan 0.000 0.514 18 A N 4.427 127.279 122.820 0.052 0.000 2.577 18 A HA 0.367 4.687 4.320 -0.000 0.000 0.289 18 A C 1.274 178.885 177.584 0.046 0.000 1.337 18 A CA 0.405 52.474 52.037 0.054 0.000 1.022 18 A CB -1.672 17.346 19.000 0.030 0.000 0.960 18 A HN 2.152 nan 8.150 nan 0.000 0.570 19 S N -0.118 115.615 115.700 0.056 0.000 4.707 19 S HA 0.238 4.708 4.470 -0.000 0.000 0.036 19 S C 0.890 175.521 174.600 0.051 0.000 0.861 19 S CA 0.262 58.490 58.200 0.047 0.000 0.897 19 S CB -1.593 61.630 63.200 0.038 0.000 0.328 19 S HN 2.582 nan 8.310 nan 0.000 0.804 20 G N 1.182 110.016 108.800 0.057 0.000 2.540 20 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.260 20 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.260 20 G C -0.601 174.336 174.900 0.061 0.000 0.993 20 G CA 0.328 45.458 45.100 0.050 0.000 1.327 20 G HN 0.803 nan 8.290 nan 0.000 0.485 21 K N -0.256 120.186 120.400 0.071 0.000 2.523 21 K HA 0.583 4.903 4.320 -0.000 0.000 0.257 21 K C -0.600 176.059 176.600 0.100 0.000 0.932 21 K CA -1.050 55.300 56.287 0.105 0.000 0.812 21 K CB 2.975 35.543 32.500 0.114 0.000 1.326 21 K HN 0.168 nan 8.250 nan 0.000 0.433 22 V N 2.721 122.714 119.914 0.132 0.000 2.257 22 V HA 0.301 4.421 4.120 -0.000 0.000 0.269 22 V C -0.755 175.431 176.094 0.154 0.000 1.040 22 V CA -0.703 61.660 62.300 0.105 0.000 0.813 22 V CB 1.115 32.970 31.823 0.053 0.000 1.065 22 V HN 0.505 nan 8.190 nan 0.000 0.457 23 V N 4.004 123.984 119.914 0.109 0.000 2.823 23 V HA 1.041 5.161 4.120 -0.000 0.000 0.312 23 V C -0.245 175.882 176.094 0.055 0.000 1.072 23 V CA 0.209 62.566 62.300 0.094 0.000 0.937 23 V CB 2.118 33.978 31.823 0.062 0.000 1.013 23 V HN 1.052 nan 8.190 nan 0.000 0.430 24 A N 5.806 128.654 122.820 0.046 0.000 2.544 24 A HA 0.592 4.912 4.320 -0.000 0.000 0.291 24 A C -1.000 176.597 177.584 0.022 0.000 1.055 24 A CA -0.626 51.427 52.037 0.028 0.000 0.651 24 A CB 1.457 20.473 19.000 0.027 0.000 1.296 24 A HN 0.926 nan 8.150 nan 0.000 0.431 25 M N 2.567 122.174 119.600 0.011 0.000 2.455 25 M HA 0.144 4.624 4.480 -0.000 0.000 0.331 25 M C 0.741 177.047 176.300 0.010 0.000 1.481 25 M CA 0.294 55.597 55.300 0.004 0.000 1.362 25 M CB -1.168 31.428 32.600 -0.006 0.000 1.564 25 M HN 0.822 nan 8.290 nan 0.000 0.458 26 K N 2.080 122.489 120.400 0.015 0.000 2.610 26 K HA -0.204 4.116 4.320 -0.000 0.000 0.107 26 K C 0.163 176.774 176.600 0.019 0.000 0.691 26 K CA 2.176 58.476 56.287 0.020 0.000 0.840 26 K CB -0.501 32.008 32.500 0.016 0.000 0.265 26 K HN 0.791 nan 8.250 nan 0.000 1.067 27 T N -3.281 111.284 114.554 0.019 0.000 3.829 27 T HA 0.512 4.862 4.350 -0.000 0.000 0.332 27 T C 0.100 174.815 174.700 0.024 0.000 0.845 27 T CA -0.311 61.803 62.100 0.024 0.000 1.010 27 T CB 1.374 70.259 68.868 0.029 0.000 1.051 27 T HN 0.739 nan 8.240 nan 0.000 0.465 28 G N 2.514 111.328 108.800 0.023 0.000 4.204 28 G HA2 0.011 3.971 3.960 -0.000 0.000 0.198 28 G HA3 0.011 3.971 3.960 -0.000 0.000 0.198 28 G C 0.681 175.593 174.900 0.021 0.000 0.964 28 G CA 0.003 45.118 45.100 0.025 0.000 0.914 28 G HN 0.661 nan 8.290 nan 0.000 0.317 29 K N 0.689 121.088 120.400 -0.003 0.000 2.426 29 K HA 0.185 4.505 4.320 -0.000 0.000 0.193 29 K C 0.647 177.232 176.600 -0.024 0.000 1.028 29 K CA -0.351 55.924 56.287 -0.020 0.000 1.047 29 K CB 0.050 32.524 32.500 -0.044 0.000 0.821 29 K HN 0.023 nan 8.250 nan 0.000 0.513 30 R N 1.493 121.981 120.500 -0.020 0.000 2.357 30 R HA -0.039 4.301 4.340 -0.000 0.000 0.330 30 R C -0.447 175.842 176.300 -0.018 0.000 1.102 30 R CA 0.732 56.778 56.100 -0.089 0.000 0.974 30 R CB -0.464 29.801 30.300 -0.059 0.000 1.002 30 R HN 0.445 nan 8.270 nan 0.000 0.463 31 H N 1.011 120.090 119.070 0.016 0.000 4.569 31 H HA -0.253 4.303 4.556 -0.000 0.000 0.098 31 H C 0.274 175.624 175.328 0.038 0.000 0.607 31 H CA 0.858 56.920 56.048 0.025 0.000 1.120 31 H CB -0.832 28.946 29.762 0.027 0.000 0.469 31 H HN 0.498 nan 8.280 nan 0.000 0.727 32 L N 2.223 123.533 121.223 0.145 0.000 3.162 32 L HA -0.176 4.164 4.340 -0.000 0.000 0.673 32 L C -0.630 176.346 176.870 0.177 0.000 1.045 32 L CA 0.936 55.850 54.840 0.123 0.000 1.297 32 L CB -0.989 41.115 42.059 0.075 0.000 1.732 32 L HN 0.381 nan 8.230 nan 0.000 0.855 33 N N 3.404 122.206 118.700 0.171 0.000 2.744 33 N HA 0.228 4.968 4.740 -0.000 0.000 0.290 33 N C 0.189 175.852 175.510 0.255 0.000 1.206 33 N CA 0.483 53.631 53.050 0.164 0.000 1.119 33 N CB 0.036 38.590 38.487 0.113 0.000 1.449 33 N HN 0.724 nan 8.380 nan 0.000 0.514 34 W N 0.361 121.673 121.300 0.021 0.000 4.366 34 W HA 0.196 4.856 4.660 -0.000 0.000 0.201 34 W C 1.538 178.064 176.519 0.013 0.000 0.994 34 W CA 0.339 57.693 57.345 0.016 0.000 2.324 34 W CB -0.155 29.314 29.460 0.015 0.000 1.011 34 W HN 0.392 nan 8.180 nan 0.000 0.846 35 Q N -1.114 118.831 119.800 0.243 0.000 6.426 35 Q HA -0.413 3.927 4.340 -0.000 0.000 0.311 35 Q C 1.450 177.499 176.000 0.082 0.000 1.913 35 Q CA 1.975 57.837 55.803 0.097 0.000 0.451 35 Q CB -1.472 27.262 28.738 -0.006 0.000 0.192 35 Q HN 0.087 nan 8.270 nan 0.000 0.758 36 K N 1.085 121.439 120.400 -0.077 0.000 2.059 36 K HA -0.007 4.313 4.320 -0.000 0.000 0.212 36 K C 0.242 176.942 176.600 0.167 0.000 1.050 36 K CA 1.557 57.791 56.287 -0.089 0.000 0.927 36 K CB -0.133 32.098 32.500 -0.448 0.000 0.714 36 K HN 0.392 nan 8.250 nan 0.000 0.447 37 S N -0.828 115.161 115.700 0.482 0.000 3.781 37 S HA 0.118 4.588 4.470 -0.000 0.000 0.657 37 S C -0.150 174.656 174.600 0.342 0.000 0.579 37 S CA 0.253 58.684 58.200 0.385 0.000 1.435 37 S CB -1.294 62.019 63.200 0.188 0.000 0.862 37 S HN 0.767 nan 8.310 nan 0.000 0.955 38 G N 1.657 110.686 108.800 0.381 0.000 3.391 38 G HA2 0.484 4.444 3.960 -0.000 0.000 0.257 38 G HA3 0.484 4.444 3.960 -0.000 0.000 0.257 38 G C -0.777 174.152 174.900 0.048 0.000 3.853 38 G CA 0.259 45.487 45.100 0.213 0.000 0.453 38 G HN 0.677 nan 8.290 nan 0.000 0.287 39 K N 0.515 120.823 120.400 -0.153 0.000 9.840 39 K HA -0.174 4.146 4.320 -0.000 0.000 1.133 39 K C 0.831 177.125 176.600 -0.510 0.000 2.492 39 K CA 0.746 56.888 56.287 -0.241 0.000 0.903 39 K CB -0.873 31.560 32.500 -0.112 0.000 1.655 39 K HN 0.992 nan 8.250 nan 0.000 0.406 40 E N -0.336 119.648 120.200 -0.360 0.000 4.179 40 E HA -0.391 3.959 4.350 -0.000 0.000 0.195 40 E C 1.406 177.802 176.600 -0.340 0.000 1.268 40 E CA 2.765 58.940 56.400 -0.374 0.000 2.263 40 E CB -1.253 28.126 29.700 -0.535 0.000 1.863 40 E HN 0.530 nan 8.360 nan 0.000 0.334 41 I N 0.101 120.392 120.570 -0.465 0.000 3.435 41 I HA -0.492 3.678 4.170 -0.000 0.000 0.191 41 I C 2.316 178.328 176.117 -0.175 0.000 0.713 41 I CA 2.699 63.822 61.300 -0.295 0.000 1.144 41 I CB -0.855 37.011 38.000 -0.222 0.000 0.933 41 I HN 0.399 nan 8.210 nan 0.000 0.313 42 R N 0.788 121.198 120.500 -0.150 0.000 0.725 42 R HA 0.066 4.406 4.340 -0.000 0.000 0.054 42 R C 0.230 176.474 176.300 -0.094 0.000 0.611 42 R CA 0.069 56.108 56.100 -0.102 0.000 2.152 42 R CB -0.062 30.187 30.300 -0.085 0.000 0.594 42 R HN 0.217 nan 8.270 nan 0.000 0.790 43 Q N 0.843 120.597 119.800 -0.076 0.000 2.423 43 Q HA -0.247 4.093 4.340 -0.000 0.000 0.368 43 Q C -1.418 174.551 176.000 -0.052 0.000 1.371 43 Q CA 1.715 57.481 55.803 -0.062 0.000 1.106 43 Q CB -1.071 27.628 28.738 -0.065 0.000 1.263 43 Q HN 0.486 nan 8.270 nan 0.000 0.325 44 K N -2.097 118.276 120.400 -0.045 0.000 2.736 44 K HA 0.756 5.076 4.320 -0.000 0.000 0.290 44 K C -0.402 176.178 176.600 -0.034 0.000 1.033 44 K CA -0.625 55.641 56.287 -0.036 0.000 0.852 44 K CB 0.619 33.099 32.500 -0.033 0.000 1.494 44 K HN 0.181 nan 8.250 nan 0.000 0.378 45 G N 0.641 109.424 108.800 -0.029 0.000 3.000 45 G HA2 0.577 4.537 3.960 -0.000 0.000 0.170 45 G HA3 0.577 4.537 3.960 -0.000 0.000 0.170 45 G C -1.538 173.349 174.900 -0.021 0.000 1.160 45 G CA -0.837 44.246 45.100 -0.028 0.000 0.945 45 G HN 0.813 nan 8.290 nan 0.000 0.593 46 R N 0.355 120.841 120.500 -0.024 0.000 2.514 46 R HA 0.680 5.020 4.340 -0.000 0.000 0.296 46 R C -1.043 175.242 176.300 -0.024 0.000 1.012 46 R CA -0.753 55.339 56.100 -0.013 0.000 0.897 46 R CB 2.442 32.737 30.300 -0.007 0.000 1.184 46 R HN 0.465 nan 8.270 nan 0.000 0.440 47 K N 3.011 123.412 120.400 0.002 0.000 2.401 47 K HA 0.508 4.828 4.320 -0.000 0.000 0.255 47 K C -0.130 176.547 176.600 0.127 0.000 1.062 47 K CA -0.837 55.442 56.287 -0.014 0.000 0.999 47 K CB 0.892 33.401 32.500 0.015 0.000 1.415 47 K HN 0.524 nan 8.250 nan 0.000 0.576 48 F N -1.526 118.425 119.950 0.002 0.000 2.906 48 F HA 0.681 5.208 4.527 -0.000 0.000 0.191 48 F C -0.378 175.424 175.800 0.004 0.000 1.351 48 F CA -1.108 56.894 58.000 0.003 0.000 0.928 48 F CB 0.507 39.509 39.000 0.003 0.000 2.092 48 F HN -0.004 nan 8.300 nan 0.000 0.523 49 V N 1.606 121.425 119.914 -0.158 0.000 2.610 49 V HA 0.154 4.274 4.120 -0.000 0.000 0.288 49 V C -0.743 174.906 176.094 -0.741 0.000 1.055 49 V CA -0.463 61.637 62.300 -0.332 0.000 0.902 49 V CB 1.567 33.313 31.823 -0.127 0.000 1.030 49 V HN 0.563 nan 8.190 nan 0.000 0.448 50 L N 5.201 125.964 121.223 -0.766 0.000 2.511 50 L HA 0.666 5.006 4.340 -0.000 0.000 0.239 50 L C 0.731 177.424 176.870 -0.294 0.000 1.400 50 L CA 1.540 55.993 54.840 -0.646 0.000 1.226 50 L CB -0.472 41.364 42.059 -0.371 0.000 1.475 50 L HN 0.845 nan 8.230 nan 0.000 0.428 51 A N 1.564 124.232 122.820 -0.253 0.000 3.088 51 A HA 0.075 4.395 4.320 -0.000 0.000 0.163 51 A C 1.264 178.783 177.584 -0.108 0.000 1.387 51 A CA 0.311 52.264 52.037 -0.141 0.000 1.739 51 A CB -0.134 18.805 19.000 -0.100 0.000 1.635 51 A HN 0.396 nan 8.150 nan 0.000 0.721 52 K N 0.126 120.468 120.400 -0.097 0.000 2.373 52 K HA 0.265 4.585 4.320 -0.000 0.000 0.200 52 K C -1.394 175.169 176.600 -0.061 0.000 1.054 52 K CA 0.376 56.623 56.287 -0.066 0.000 1.065 52 K CB 0.604 33.075 32.500 -0.049 0.000 0.886 52 K HN 0.407 nan 8.250 nan 0.000 0.546 53 P HA -0.212 nan 4.420 nan 0.000 0.218 53 P C 1.162 178.438 177.300 -0.040 0.000 1.152 53 P CA 1.385 64.451 63.100 -0.055 0.000 0.826 53 P CB 0.087 31.744 31.700 -0.072 0.000 0.790 54 E N 0.966 121.136 120.200 -0.051 0.000 2.396 54 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 54 E C 1.657 178.242 176.600 -0.024 0.000 1.023 54 E CA 1.437 57.820 56.400 -0.029 0.000 0.857 54 E CB -0.804 28.878 29.700 -0.031 0.000 0.775 54 E HN 0.210 nan 8.360 nan 0.000 0.525 55 A N 0.984 123.786 122.820 -0.029 0.000 1.943 55 A HA -0.022 4.298 4.320 -0.000 0.000 0.213 55 A C 1.942 179.514 177.584 -0.021 0.000 1.181 55 A CA 0.849 52.872 52.037 -0.024 0.000 0.653 55 A CB -0.122 18.862 19.000 -0.026 0.000 0.833 55 A HN 0.168 nan 8.150 nan 0.000 0.451 56 E N 0.027 120.216 120.200 -0.019 0.000 2.051 56 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 56 E C 2.080 178.674 176.600 -0.011 0.000 0.991 56 E CA 1.310 57.704 56.400 -0.010 0.000 0.799 56 E CB -0.332 29.366 29.700 -0.003 0.000 0.748 56 E HN 0.584 nan 8.360 nan 0.000 0.449 57 R N 1.058 121.550 120.500 -0.014 0.000 2.196 57 R HA -0.279 4.061 4.340 -0.000 0.000 0.259 57 R C 2.088 178.361 176.300 -0.044 0.000 1.154 57 R CA 1.956 58.042 56.100 -0.023 0.000 0.976 57 R CB -0.738 29.552 30.300 -0.017 0.000 0.888 57 R HN 0.252 nan 8.270 nan 0.000 0.453 58 I N 1.002 121.548 120.570 -0.039 0.000 2.113 58 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 58 I C 1.727 177.811 176.117 -0.055 0.000 1.057 58 I CA 1.978 63.249 61.300 -0.048 0.000 1.314 58 I CB -0.312 37.669 38.000 -0.033 0.000 1.022 58 I HN 0.233 nan 8.210 nan 0.000 0.408 59 K N 0.941 121.321 120.400 -0.033 0.000 2.665 59 K HA 0.032 4.352 4.320 -0.000 0.000 0.196 59 K C 0.197 176.782 176.600 -0.025 0.000 1.021 59 K CA 0.532 56.807 56.287 -0.020 0.000 1.066 59 K CB -0.174 32.329 32.500 0.004 0.000 0.849 59 K HN 0.453 nan 8.250 nan 0.000 0.500 60 L N -1.327 119.855 121.223 -0.068 0.000 3.425 60 L HA 0.244 4.584 4.340 -0.000 0.000 0.330 60 L C 0.160 176.894 176.870 -0.227 0.000 1.317 60 L CA -0.199 54.582 54.840 -0.098 0.000 0.940 60 L CB 0.176 42.197 42.059 -0.064 0.000 1.378 60 L HN -0.007 nan 8.230 nan 0.000 0.611 61 L N 0.214 121.283 121.223 -0.257 0.000 2.741 61 L HA 0.247 4.587 4.340 -0.000 0.000 0.237 61 L C 1.043 177.672 176.870 -0.401 0.000 1.178 61 L CA 0.249 54.815 54.840 -0.456 0.000 0.973 61 L CB 0.479 42.371 42.059 -0.278 0.000 1.255 61 L HN 0.391 nan 8.230 nan 0.000 0.498 62 L N -0.649 120.431 121.223 -0.238 0.000 2.717 62 L HA 0.192 4.532 4.340 -0.000 0.000 0.239 62 L C -0.601 176.269 176.870 0.000 0.000 1.086 62 L CA 0.379 55.169 54.840 -0.083 0.000 0.897 62 L CB -0.606 41.431 42.059 -0.036 0.000 1.214 62 L HN 0.105 nan 8.230 nan 0.000 0.508 63 P HA 0.206 nan 4.420 nan 0.000 0.258 63 P C -0.492 176.939 177.300 0.218 0.000 1.174 63 P CA 0.038 63.189 63.100 0.085 0.000 0.899 63 P CB 1.407 33.126 31.700 0.031 0.000 1.163 64 Y N 0.000 120.302 120.300 0.003 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 64 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758