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 3ohj_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 0.000 177.303 177.300 0.005 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 1.237 121.638 120.400 0.002 0.000 2.475 3 K HA -0.106 4.214 4.320 0.000 0.000 0.259 3 K C 0.661 177.265 176.600 0.008 0.000 1.029 3 K CA 0.633 56.922 56.287 0.003 0.000 1.137 3 K CB 0.083 32.582 32.500 -0.002 0.000 0.774 3 K HN 0.470 nan 8.250 nan 0.000 0.475 4 M N 3.145 122.753 119.600 0.013 0.000 2.248 4 M HA 0.024 4.504 4.480 0.000 0.000 0.337 4 M C -0.255 176.057 176.300 0.020 0.000 1.121 4 M CA 0.834 56.147 55.300 0.021 0.000 1.155 4 M CB 0.530 33.147 32.600 0.030 0.000 1.514 4 M HN 0.303 nan 8.290 nan 0.000 0.452 5 K N 1.465 121.879 120.400 0.023 0.000 2.123 5 K HA 0.363 4.683 4.320 0.000 0.000 0.259 5 K C -0.452 176.171 176.600 0.039 0.000 0.960 5 K CA -0.722 55.578 56.287 0.020 0.000 0.872 5 K CB 1.395 33.899 32.500 0.008 0.000 1.079 5 K HN 0.732 nan 8.250 nan 0.000 0.440 6 T N -0.730 113.845 114.554 0.036 0.000 2.907 6 T HA 0.004 4.354 4.350 0.000 0.000 0.298 6 T C 0.080 174.820 174.700 0.067 0.000 1.017 6 T CA -0.564 61.574 62.100 0.063 0.000 1.118 6 T CB 0.559 69.460 68.868 0.055 0.000 0.948 6 T HN 0.506 nan 8.240 nan 0.000 0.531 7 H N 3.621 122.700 119.070 0.015 0.000 2.944 7 H HA 0.196 4.752 4.556 0.000 0.000 0.278 7 H C 0.569 175.903 175.328 0.009 0.000 1.083 7 H CA -0.543 55.511 56.048 0.010 0.000 1.479 7 H CB 0.986 30.754 29.762 0.009 0.000 1.486 7 H HN 0.590 nan 8.280 nan 0.000 0.493 8 K N 3.626 123.934 120.400 -0.154 0.000 2.155 8 K HA -0.032 4.288 4.320 0.000 0.000 0.203 8 K C 2.146 178.762 176.600 0.026 0.000 1.052 8 K CA 0.933 57.191 56.287 -0.048 0.000 0.948 8 K CB -0.511 31.942 32.500 -0.078 0.000 0.728 8 K HN 0.810 nan 8.250 nan 0.000 0.448 9 G N 0.801 109.586 108.800 -0.026 0.000 2.448 9 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 9 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 9 G C 1.578 176.629 174.900 0.251 0.000 1.127 9 G CA 1.133 46.331 45.100 0.163 0.000 0.766 9 G HN 0.386 nan 8.290 nan 0.000 0.552 10 A N 0.594 123.650 122.820 0.394 0.000 1.911 10 A HA 0.224 4.544 4.320 0.000 0.000 0.212 10 A C 2.121 179.763 177.584 0.097 0.000 1.189 10 A CA 1.704 53.825 52.037 0.140 0.000 0.639 10 A CB -0.294 18.726 19.000 0.032 0.000 0.839 10 A HN 0.341 nan 8.150 nan 0.000 0.449 11 K N 0.570 121.041 120.400 0.117 0.000 2.160 11 K HA -0.147 4.173 4.320 0.000 0.000 0.206 11 K C 1.286 177.915 176.600 0.049 0.000 1.047 11 K CA 1.777 58.106 56.287 0.070 0.000 0.930 11 K CB -0.146 32.392 32.500 0.063 0.000 0.720 11 K HN 0.418 nan 8.250 nan 0.000 0.450 12 K N 0.142 120.573 120.400 0.051 0.000 2.458 12 K HA 0.031 4.351 4.320 0.000 0.000 0.194 12 K C 0.668 177.282 176.600 0.023 0.000 1.024 12 K CA 0.338 56.644 56.287 0.031 0.000 1.108 12 K CB 0.363 32.878 32.500 0.026 0.000 0.846 12 K HN 0.299 nan 8.250 nan 0.000 0.518 13 R N -1.042 119.473 120.500 0.025 0.000 2.527 13 R HA 0.235 4.575 4.340 0.000 0.000 0.402 13 R C -0.447 175.854 176.300 0.001 0.000 0.933 13 R CA -0.258 55.846 56.100 0.008 0.000 1.171 13 R CB 0.588 30.889 30.300 0.001 0.000 1.612 13 R HN -0.153 nan 8.270 nan 0.000 0.546 14 V N 1.465 121.384 119.914 0.009 0.000 2.932 14 V HA 0.379 4.499 4.120 0.000 0.000 0.307 14 V C -1.369 174.732 176.094 0.011 0.000 1.147 14 V CA -0.856 61.446 62.300 0.003 0.000 0.951 14 V CB 3.050 34.871 31.823 -0.003 0.000 1.031 14 V HN 0.247 nan 8.190 nan 0.000 0.426 15 K N 3.828 124.234 120.400 0.009 0.000 2.316 15 K HA 0.692 5.012 4.320 0.000 0.000 0.251 15 K C -1.478 175.128 176.600 0.011 0.000 0.934 15 K CA -0.646 55.650 56.287 0.014 0.000 0.802 15 K CB 2.298 34.807 32.500 0.015 0.000 1.171 15 K HN 0.680 nan 8.250 nan 0.000 0.426 16 I N 4.557 125.132 120.570 0.009 0.000 2.312 16 I HA 0.170 4.340 4.170 0.000 0.000 0.290 16 I C 0.367 176.483 176.117 -0.003 0.000 1.008 16 I CA -0.228 61.070 61.300 -0.003 0.000 1.226 16 I CB 1.348 39.338 38.000 -0.017 0.000 1.371 16 I HN 0.942 nan 8.210 nan 0.000 0.468 17 T N 3.614 118.167 114.554 -0.001 0.000 2.753 17 T HA 0.342 4.692 4.350 0.000 0.000 0.309 17 T C 1.210 175.904 174.700 -0.011 0.000 1.043 17 T CA 0.170 62.270 62.100 0.000 0.000 0.964 17 T CB 1.143 70.014 68.868 0.006 0.000 1.206 17 T HN 0.629 nan 8.240 nan 0.000 0.528 18 A N 0.346 123.161 122.820 -0.009 0.000 1.970 18 A HA 0.111 4.431 4.320 0.000 0.000 0.216 18 A C 2.541 180.111 177.584 -0.023 0.000 1.170 18 A CA 1.394 53.423 52.037 -0.013 0.000 0.645 18 A CB -1.081 17.916 19.000 -0.006 0.000 0.816 18 A HN 1.067 nan 8.150 nan 0.000 0.447 19 S N -2.291 113.396 115.700 -0.022 0.000 2.558 19 S HA 0.401 4.871 4.470 0.000 0.000 0.217 19 S C 1.268 175.848 174.600 -0.034 0.000 0.975 19 S CA 1.059 59.243 58.200 -0.027 0.000 0.912 19 S CB 0.109 63.294 63.200 -0.026 0.000 0.776 19 S HN 1.806 nan 8.310 nan 0.000 0.526 20 G N 0.713 109.492 108.800 -0.035 0.000 2.175 20 G HA2 -0.167 3.793 3.960 0.000 0.000 0.182 20 G HA3 -0.167 3.793 3.960 0.000 0.000 0.182 20 G C -0.142 174.743 174.900 -0.025 0.000 1.003 20 G CA -0.358 44.716 45.100 -0.043 0.000 0.666 20 G HN 0.547 nan 8.290 nan 0.000 0.506 21 K N -0.086 120.308 120.400 -0.009 0.000 2.168 21 K HA 0.595 4.915 4.320 0.000 0.000 0.258 21 K C -0.004 176.606 176.600 0.017 0.000 1.010 21 K CA -0.429 55.867 56.287 0.014 0.000 0.929 21 K CB 1.851 34.370 32.500 0.032 0.000 0.998 21 K HN 0.009 nan 8.250 nan 0.000 0.479 22 V N 2.708 122.640 119.914 0.030 0.000 2.384 22 V HA 0.227 4.347 4.120 0.000 0.000 0.287 22 V C -0.519 175.593 176.094 0.029 0.000 1.020 22 V CA -0.765 61.545 62.300 0.018 0.000 0.850 22 V CB 1.451 33.275 31.823 0.002 0.000 0.987 22 V HN 0.541 nan 8.190 nan 0.000 0.436 23 V N 2.658 122.585 119.914 0.022 0.000 2.581 23 V HA 1.055 5.175 4.120 0.000 0.000 0.303 23 V C 0.029 176.120 176.094 -0.005 0.000 1.041 23 V CA -0.580 61.731 62.300 0.018 0.000 0.907 23 V CB 1.324 33.166 31.823 0.031 0.000 0.994 23 V HN 1.008 nan 8.190 nan 0.000 0.442 24 A N 4.455 127.260 122.820 -0.025 0.000 2.530 24 A HA 0.913 5.233 4.320 0.000 0.000 0.288 24 A C -0.199 177.358 177.584 -0.044 0.000 1.172 24 A CA -1.042 50.974 52.037 -0.035 0.000 0.733 24 A CB 1.765 20.737 19.000 -0.048 0.000 1.320 24 A HN 0.747 nan 8.150 nan 0.000 0.419 25 M N 0.301 119.875 119.600 -0.044 0.000 1.791 25 M HA 0.353 4.833 4.480 0.000 0.000 0.161 25 M C 0.022 176.279 176.300 -0.072 0.000 1.144 25 M CA 0.480 55.749 55.300 -0.051 0.000 0.949 25 M CB -0.409 32.163 32.600 -0.047 0.000 1.011 25 M HN 0.504 nan 8.290 nan 0.000 0.508 26 K N 1.639 121.994 120.400 -0.075 0.000 2.502 26 K HA 0.270 4.590 4.320 0.000 0.000 0.254 26 K C -0.865 175.678 176.600 -0.096 0.000 0.947 26 K CA -0.216 56.015 56.287 -0.093 0.000 0.834 26 K CB 1.360 33.805 32.500 -0.092 0.000 1.112 26 K HN 0.815 nan 8.250 nan 0.000 0.427 27 T N -0.958 113.537 114.554 -0.099 0.000 2.946 27 T HA 0.300 4.650 4.350 0.000 0.000 0.311 27 T C 1.114 175.742 174.700 -0.119 0.000 1.063 27 T CA 0.847 62.890 62.100 -0.095 0.000 1.139 27 T CB 0.888 69.704 68.868 -0.088 0.000 0.994 27 T HN 0.843 nan 8.240 nan 0.000 0.547 28 G N 2.682 111.417 108.800 -0.107 0.000 2.436 28 G HA2 -0.248 3.712 3.960 0.000 0.000 0.204 28 G HA3 -0.248 3.712 3.960 0.000 0.000 0.204 28 G C 0.798 175.621 174.900 -0.128 0.000 1.026 28 G CA 0.379 45.392 45.100 -0.147 0.000 0.658 28 G HN 0.887 nan 8.290 nan 0.000 0.499 29 K N 0.928 121.264 120.400 -0.105 0.000 2.365 29 K HA 0.033 4.353 4.320 0.000 0.000 0.199 29 K C 1.435 178.070 176.600 0.058 0.000 1.045 29 K CA 0.537 56.819 56.287 -0.009 0.000 0.962 29 K CB -0.061 32.435 32.500 -0.007 0.000 0.759 29 K HN 0.188 nan 8.250 nan 0.000 0.469 30 R N 2.500 122.992 120.500 -0.014 0.000 4.240 30 R HA -0.173 4.167 4.340 0.000 0.000 0.255 30 R C -1.080 175.251 176.300 0.052 0.000 0.494 30 R CA 0.700 56.765 56.100 -0.059 0.000 0.974 30 R CB -1.937 28.331 30.300 -0.053 0.000 0.920 30 R HN 0.271 nan 8.270 nan 0.000 0.309 31 H N 5.092 124.198 119.070 0.061 0.000 1.946 31 H HA -0.227 4.329 4.556 0.000 0.000 0.312 31 H C 1.150 176.537 175.328 0.098 0.000 0.830 31 H CA 0.659 56.748 56.048 0.069 0.000 1.033 31 H CB -0.626 29.163 29.762 0.045 0.000 1.553 31 H HN 0.361 nan 8.280 nan 0.000 0.287 32 L N 1.382 122.772 121.223 0.278 0.000 2.241 32 L HA -0.440 3.900 4.340 0.000 0.000 0.244 32 L C 2.346 179.365 176.870 0.248 0.000 1.128 32 L CA 2.561 57.601 54.840 0.335 0.000 0.849 32 L CB -1.444 40.917 42.059 0.503 0.000 0.965 32 L HN 0.973 nan 8.230 nan 0.000 0.444 33 N N -3.577 115.234 118.700 0.186 0.000 2.972 33 N HA -0.285 4.455 4.740 0.000 0.000 0.225 33 N C 0.982 176.589 175.510 0.163 0.000 0.883 33 N CA 1.243 54.370 53.050 0.130 0.000 1.010 33 N CB -1.441 37.117 38.487 0.119 0.000 1.052 33 N HN 0.588 nan 8.380 nan 0.000 0.598 34 W N 1.415 122.727 121.300 0.020 0.000 2.574 34 W HA 0.259 4.919 4.660 -0.000 0.000 0.282 34 W C 1.311 177.838 176.519 0.013 0.000 1.197 34 W CA 2.698 60.051 57.345 0.013 0.000 1.376 34 W CB 0.242 29.709 29.460 0.011 0.000 1.091 34 W HN 0.354 nan 8.180 nan 0.000 0.569 35 Q N -1.021 118.650 119.800 -0.215 0.000 0.915 35 Q HA -0.246 4.094 4.340 0.000 0.000 0.249 35 Q C -0.368 175.323 176.000 -0.516 0.000 1.073 35 Q CA 0.655 56.265 55.803 -0.321 0.000 0.745 35 Q CB -1.398 27.183 28.738 -0.263 0.000 4.117 35 Q HN 0.091 nan 8.270 nan 0.000 0.342 36 K N 2.820 122.987 120.400 -0.389 0.000 2.189 36 K HA -0.098 4.222 4.320 0.000 0.000 0.242 36 K C 0.752 177.030 176.600 -0.537 0.000 1.381 36 K CA 0.633 56.708 56.287 -0.354 0.000 1.357 36 K CB -0.925 31.414 32.500 -0.269 0.000 0.735 36 K HN 0.496 nan 8.250 nan 0.000 0.517 37 S N 1.302 116.738 115.700 -0.439 0.000 4.296 37 S HA -0.198 4.272 4.470 0.000 0.000 0.308 37 S C 1.401 175.785 174.600 -0.360 0.000 1.754 37 S CA 0.464 58.412 58.200 -0.420 0.000 1.544 37 S CB -0.180 62.980 63.200 -0.068 0.000 0.432 37 S HN 0.824 nan 8.310 nan 0.000 0.249 38 G N -0.956 107.949 108.800 0.174 0.000 4.554 38 G HA2 0.228 4.188 3.960 0.000 0.000 0.210 38 G HA3 0.228 4.188 3.960 0.000 0.000 0.210 38 G C 0.376 175.436 174.900 0.266 0.000 0.674 38 G CA 0.823 46.142 45.100 0.366 0.000 0.801 38 G HN 1.111 nan 8.290 nan 0.000 0.555 39 K N 0.635 121.170 120.400 0.225 0.000 3.529 39 K HA -0.263 4.057 4.320 0.000 0.000 0.313 39 K C 0.865 177.540 176.600 0.126 0.000 1.316 39 K CA 2.188 58.558 56.287 0.139 0.000 0.988 39 K CB -1.465 31.087 32.500 0.087 0.000 1.252 39 K HN 0.524 nan 8.250 nan 0.000 0.438 40 E N 1.880 122.175 120.200 0.159 0.000 2.318 40 E HA 0.011 4.361 4.350 0.000 0.000 0.193 40 E C 2.054 178.660 176.600 0.010 0.000 0.998 40 E CA 0.777 57.210 56.400 0.055 0.000 0.859 40 E CB -0.300 29.404 29.700 0.007 0.000 0.812 40 E HN 0.663 nan 8.360 nan 0.000 0.492 41 I N -0.739 119.885 120.570 0.089 0.000 2.290 41 I HA -0.316 3.854 4.170 0.000 0.000 0.253 41 I C 2.550 178.695 176.117 0.046 0.000 1.112 41 I CA 1.520 62.867 61.300 0.078 0.000 1.377 41 I CB -0.815 37.311 38.000 0.210 0.000 1.060 41 I HN -0.013 nan 8.210 nan 0.000 0.428 42 R N 1.666 122.198 120.500 0.054 0.000 2.139 42 R HA -0.167 4.173 4.340 0.000 0.000 0.243 42 R C 1.105 177.413 176.300 0.013 0.000 1.145 42 R CA 1.540 57.661 56.100 0.035 0.000 0.976 42 R CB -0.176 30.146 30.300 0.037 0.000 0.866 42 R HN 0.624 nan 8.270 nan 0.000 0.449 43 Q N 0.912 120.709 119.800 -0.006 0.000 3.207 43 Q HA 0.085 4.425 4.340 0.000 0.000 0.335 43 Q C -0.935 175.042 176.000 -0.038 0.000 1.374 43 Q CA 0.156 55.946 55.803 -0.020 0.000 1.023 43 Q CB 0.757 29.477 28.738 -0.029 0.000 1.576 43 Q HN -0.072 nan 8.270 nan 0.000 0.515 44 K N 0.617 121.003 120.400 -0.023 0.000 2.753 44 K HA 0.317 4.637 4.320 0.000 0.000 0.185 44 K C -0.163 176.429 176.600 -0.014 0.000 1.071 44 K CA -0.205 56.063 56.287 -0.030 0.000 0.999 44 K CB 1.297 33.777 32.500 -0.033 0.000 1.244 44 K HN 0.362 nan 8.250 nan 0.000 0.594 45 G N 0.431 109.223 108.800 -0.013 0.000 2.583 45 G HA2 0.409 4.369 3.960 0.000 0.000 0.280 45 G HA3 0.409 4.369 3.960 0.000 0.000 0.280 45 G C -0.335 174.556 174.900 -0.013 0.000 1.376 45 G CA -0.739 44.359 45.100 -0.004 0.000 1.043 45 G HN 0.341 nan 8.290 nan 0.000 0.538 46 R N -0.754 119.745 120.500 -0.001 0.000 2.652 46 R HA 0.492 4.832 4.340 0.000 0.000 0.271 46 R C -0.492 175.802 176.300 -0.009 0.000 1.129 46 R CA -0.138 55.958 56.100 -0.006 0.000 1.200 46 R CB 0.563 30.870 30.300 0.012 0.000 1.146 46 R HN 0.639 nan 8.270 nan 0.000 0.581 47 K N -0.377 120.003 120.400 -0.033 0.000 2.557 47 K HA 0.244 4.564 4.320 0.000 0.000 0.261 47 K C -0.898 175.658 176.600 -0.073 0.000 0.932 47 K CA -0.904 55.328 56.287 -0.092 0.000 0.829 47 K CB 0.600 32.929 32.500 -0.285 0.000 1.358 47 K HN 0.368 nan 8.250 nan 0.000 0.430 48 F N 0.715 120.653 119.950 -0.021 0.000 2.629 48 F HA 0.364 4.891 4.527 0.000 0.000 0.377 48 F C -0.133 175.652 175.800 -0.024 0.000 1.101 48 F CA -1.053 56.934 58.000 -0.022 0.000 1.301 48 F CB -0.100 38.888 39.000 -0.021 0.000 1.062 48 F HN 0.178 nan 8.300 nan 0.000 0.583 49 V N 3.967 123.876 119.914 -0.009 0.000 2.713 49 V HA 0.524 4.644 4.120 0.000 0.000 0.307 49 V C -0.389 175.726 176.094 0.035 0.000 1.052 49 V CA -0.988 61.270 62.300 -0.070 0.000 0.967 49 V CB 1.440 33.232 31.823 -0.052 0.000 1.019 49 V HN 0.834 nan 8.190 nan 0.000 0.459 50 L N 3.426 124.665 121.223 0.026 0.000 2.313 50 L HA 0.809 5.149 4.340 0.000 0.000 0.283 50 L C 0.694 177.585 176.870 0.035 0.000 1.013 50 L CA -0.422 54.465 54.840 0.079 0.000 0.816 50 L CB 0.587 42.717 42.059 0.118 0.000 1.236 50 L HN 1.138 nan 8.230 nan 0.000 0.419 51 A N 4.569 127.409 122.820 0.032 0.000 1.716 51 A HA -0.142 4.178 4.320 0.000 0.000 0.234 51 A C 0.957 178.542 177.584 0.001 0.000 1.206 51 A CA 1.742 53.786 52.037 0.012 0.000 0.747 51 A CB -1.160 17.847 19.000 0.012 0.000 1.176 51 A HN 1.014 nan 8.150 nan 0.000 0.274 52 K N -0.329 120.067 120.400 -0.007 0.000 0.979 52 K HA -0.046 4.274 4.320 0.000 0.000 0.063 52 K C -2.065 174.521 176.600 -0.023 0.000 2.397 52 K CA 0.649 56.926 56.287 -0.017 0.000 0.955 52 K CB -0.590 31.899 32.500 -0.018 0.000 2.674 52 K HN 0.420 nan 8.250 nan 0.000 0.318 53 P HA 0.008 nan 4.420 nan 0.000 0.245 53 P C 0.478 177.767 177.300 -0.018 0.000 1.203 53 P CA 0.739 63.828 63.100 -0.018 0.000 0.792 53 P CB 0.365 32.063 31.700 -0.004 0.000 0.997 54 E N 1.121 121.312 120.200 -0.014 0.000 2.085 54 E HA -0.185 4.165 4.350 0.000 0.000 0.194 54 E C 2.044 178.631 176.600 -0.021 0.000 0.994 54 E CA 1.425 57.815 56.400 -0.017 0.000 0.801 54 E CB -1.073 28.619 29.700 -0.013 0.000 0.743 54 E HN 0.118 nan 8.360 nan 0.000 0.453 55 A N 1.474 124.280 122.820 -0.024 0.000 1.873 55 A HA -0.221 4.099 4.320 0.000 0.000 0.215 55 A C 2.084 179.643 177.584 -0.042 0.000 1.186 55 A CA 1.671 53.689 52.037 -0.031 0.000 0.616 55 A CB -0.490 18.488 19.000 -0.035 0.000 0.823 55 A HN 0.181 nan 8.150 nan 0.000 0.442 56 E N -0.061 120.110 120.200 -0.048 0.000 2.049 56 E HA -0.187 4.163 4.350 0.000 0.000 0.198 56 E C 2.209 178.790 176.600 -0.032 0.000 1.007 56 E CA 1.555 57.922 56.400 -0.054 0.000 0.809 56 E CB -0.239 29.434 29.700 -0.045 0.000 0.749 56 E HN 0.557 nan 8.360 nan 0.000 0.450 57 R N -0.157 120.327 120.500 -0.025 0.000 2.139 57 R HA -0.131 4.209 4.340 0.000 0.000 0.243 57 R C 1.999 178.293 176.300 -0.009 0.000 1.145 57 R CA 1.018 57.105 56.100 -0.022 0.000 0.976 57 R CB -0.280 29.999 30.300 -0.035 0.000 0.866 57 R HN 0.239 nan 8.270 nan 0.000 0.449 58 I N 0.943 121.507 120.570 -0.010 0.000 2.676 58 I HA -0.175 3.995 4.170 0.000 0.000 0.259 58 I C 1.509 177.636 176.117 0.018 0.000 1.194 58 I CA 1.352 62.654 61.300 0.003 0.000 1.473 58 I CB -0.407 37.591 38.000 -0.003 0.000 1.096 58 I HN 0.112 nan 8.210 nan 0.000 0.443 59 K N 0.455 120.859 120.400 0.007 0.000 2.444 59 K HA 0.170 4.490 4.320 0.000 0.000 0.193 59 K C 0.454 177.096 176.600 0.070 0.000 1.024 59 K CA 0.205 56.509 56.287 0.029 0.000 1.077 59 K CB 0.269 32.750 32.500 -0.032 0.000 0.833 59 K HN 0.239 nan 8.250 nan 0.000 0.517 60 L N 1.628 122.890 121.223 0.065 0.000 2.892 60 L HA 0.229 4.569 4.340 0.000 0.000 0.251 60 L C 0.805 177.755 176.870 0.133 0.000 1.339 60 L CA -0.175 54.721 54.840 0.093 0.000 0.900 60 L CB 0.372 42.481 42.059 0.083 0.000 1.246 60 L HN 0.048 nan 8.230 nan 0.000 0.524 61 L N -0.377 120.917 121.223 0.119 0.000 2.023 61 L HA -0.135 4.205 4.340 0.000 0.000 0.205 61 L C 2.054 179.051 176.870 0.212 0.000 1.073 61 L CA 1.510 56.443 54.840 0.155 0.000 0.745 61 L CB -0.119 42.000 42.059 0.100 0.000 0.900 61 L HN 0.476 nan 8.230 nan 0.000 0.435 62 L N -0.347 120.931 121.223 0.092 0.000 2.034 62 L HA -0.044 4.296 4.340 0.000 0.000 0.203 62 L C -0.318 176.539 176.870 -0.022 0.000 1.074 62 L CA 0.768 55.593 54.840 -0.025 0.000 0.748 62 L CB -2.036 39.999 42.059 -0.039 0.000 0.905 62 L HN 0.157 nan 8.230 nan 0.000 0.439 63 P HA -0.203 nan 4.420 nan 0.000 0.224 63 P C 0.067 177.462 177.300 0.159 0.000 1.142 63 P CA 0.928 64.065 63.100 0.062 0.000 0.778 63 P CB -0.051 31.693 31.700 0.072 0.000 0.764 64 Y N -0.621 119.686 120.300 0.012 0.000 2.560 64 Y HA -0.110 4.440 4.550 0.000 0.000 0.281 64 Y C 1.351 177.258 175.900 0.011 0.000 0.910 64 Y CA 0.954 59.060 58.100 0.010 0.000 1.048 64 Y CB -1.924 36.541 38.460 0.008 0.000 0.874 64 Y HN 0.382 nan 8.280 nan 0.000 0.713 65 E N 0.000 120.305 120.200 0.174 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440