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 3kno_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 0.000 177.301 177.300 0.002 0.000 1.155 2 P CA 0.000 63.100 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 0.888 121.290 120.400 0.003 0.000 2.427 3 K HA -0.054 4.266 4.320 -0.000 0.000 0.262 3 K C 0.023 176.626 176.600 0.004 0.000 1.094 3 K CA 0.601 56.891 56.287 0.005 0.000 1.184 3 K CB -0.376 32.127 32.500 0.004 0.000 0.796 3 K HN 0.265 nan 8.250 nan 0.000 0.491 4 M N 5.593 125.198 119.600 0.007 0.000 2.143 4 M HA 0.059 4.539 4.480 -0.000 0.000 0.348 4 M C -0.005 176.300 176.300 0.009 0.000 1.375 4 M CA 0.134 55.438 55.300 0.007 0.000 1.124 4 M CB 0.745 33.351 32.600 0.011 0.000 1.669 4 M HN 0.408 nan 8.290 nan 0.000 0.469 5 K N 2.159 122.559 120.400 -0.000 0.000 2.401 5 K HA 0.087 4.407 4.320 -0.000 0.000 0.278 5 K C 0.413 177.015 176.600 0.003 0.000 1.018 5 K CA -0.027 56.257 56.287 -0.005 0.000 0.981 5 K CB 0.164 32.648 32.500 -0.025 0.000 0.933 5 K HN 0.587 nan 8.250 nan 0.000 0.477 6 T N 0.311 114.877 114.554 0.019 0.000 2.749 6 T HA -0.024 4.326 4.350 -0.000 0.000 0.295 6 T C 0.324 175.049 174.700 0.042 0.000 0.936 6 T CA -0.737 61.389 62.100 0.044 0.000 1.060 6 T CB 0.455 69.369 68.868 0.077 0.000 0.904 6 T HN 0.482 nan 8.240 nan 0.000 0.500 7 H N 3.621 122.677 119.070 -0.023 0.000 3.444 7 H HA 0.041 4.597 4.556 -0.000 0.000 0.224 7 H C 0.931 176.241 175.328 -0.029 0.000 1.034 7 H CA 0.117 56.147 56.048 -0.030 0.000 1.416 7 H CB 0.344 30.078 29.762 -0.046 0.000 1.591 7 H HN 0.653 nan 8.280 nan 0.000 0.522 8 K N 2.854 123.295 120.400 0.069 0.000 2.286 8 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 8 K C 2.071 178.766 176.600 0.158 0.000 1.045 8 K CA 1.002 57.345 56.287 0.092 0.000 0.935 8 K CB -0.169 32.347 32.500 0.027 0.000 0.737 8 K HN 0.753 nan 8.250 nan 0.000 0.460 9 G N -0.268 108.746 108.800 0.357 0.000 2.404 9 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.213 9 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.213 9 G C 1.597 176.539 174.900 0.070 0.000 1.189 9 G CA 0.676 45.917 45.100 0.234 0.000 0.796 9 G HN 0.351 nan 8.290 nan 0.000 0.532 10 A N 0.773 123.575 122.820 -0.030 0.000 1.972 10 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 10 A C 2.177 179.693 177.584 -0.113 0.000 1.169 10 A CA 2.163 54.103 52.037 -0.162 0.000 0.635 10 A CB -0.402 18.429 19.000 -0.282 0.000 0.810 10 A HN 0.422 nan 8.150 nan 0.000 0.446 11 K N 0.366 120.729 120.400 -0.062 0.000 2.032 11 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 11 K C 1.450 178.077 176.600 0.045 0.000 1.048 11 K CA 1.827 58.080 56.287 -0.058 0.000 0.927 11 K CB -0.178 32.365 32.500 0.072 0.000 0.712 11 K HN 0.431 nan 8.250 nan 0.000 0.441 12 K N 0.292 120.723 120.400 0.052 0.000 2.551 12 K HA -0.040 4.280 4.320 -0.000 0.000 0.192 12 K C 0.677 177.297 176.600 0.034 0.000 1.027 12 K CA 0.631 56.951 56.287 0.055 0.000 1.059 12 K CB 0.161 32.691 32.500 0.050 0.000 0.831 12 K HN 0.325 nan 8.250 nan 0.000 0.508 13 R N -1.238 119.268 120.500 0.011 0.000 2.534 13 R HA 0.251 4.591 4.340 -0.000 0.000 0.438 13 R C -0.824 175.470 176.300 -0.011 0.000 0.913 13 R CA -0.387 55.714 56.100 0.002 0.000 1.130 13 R CB 0.564 30.858 30.300 -0.010 0.000 1.611 13 R HN -0.127 nan 8.270 nan 0.000 0.571 14 V N 1.275 121.180 119.914 -0.014 0.000 2.882 14 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 14 V C -1.497 174.605 176.094 0.013 0.000 1.273 14 V CA -0.813 61.474 62.300 -0.021 0.000 0.949 14 V CB 2.753 34.530 31.823 -0.076 0.000 1.071 14 V HN 0.294 nan 8.190 nan 0.000 0.432 15 K N 5.027 125.466 120.400 0.064 0.000 2.206 15 K HA 0.636 4.956 4.320 -0.000 0.000 0.264 15 K C -0.775 175.889 176.600 0.107 0.000 0.967 15 K CA -0.592 55.777 56.287 0.137 0.000 0.844 15 K CB 1.847 34.424 32.500 0.128 0.000 1.099 15 K HN 0.720 nan 8.250 nan 0.000 0.441 16 I N 5.403 126.067 120.570 0.156 0.000 2.352 16 I HA 0.082 4.253 4.170 -0.000 0.000 0.290 16 I C 0.566 176.745 176.117 0.104 0.000 1.036 16 I CA -0.179 61.185 61.300 0.107 0.000 1.336 16 I CB 0.978 39.068 38.000 0.149 0.000 1.407 16 I HN 0.942 nan 8.210 nan 0.000 0.497 17 T N 4.048 118.649 114.554 0.078 0.000 2.652 17 T HA 0.142 4.492 4.350 -0.000 0.000 0.345 17 T C 1.416 176.155 174.700 0.066 0.000 1.051 17 T CA 0.234 62.386 62.100 0.088 0.000 1.021 17 T CB 0.491 69.424 68.868 0.108 0.000 1.141 17 T HN 0.718 nan 8.240 nan 0.000 0.518 18 A N 0.855 123.711 122.820 0.059 0.000 1.883 18 A HA 0.138 4.458 4.320 -0.000 0.000 0.217 18 A C 1.677 179.282 177.584 0.034 0.000 1.186 18 A CA 1.495 53.557 52.037 0.043 0.000 0.624 18 A CB -1.139 17.884 19.000 0.038 0.000 0.822 18 A HN 1.403 nan 8.150 nan 0.000 0.444 19 S N -2.278 113.439 115.700 0.028 0.000 2.519 19 S HA 0.572 5.042 4.470 -0.000 0.000 0.309 19 S C 0.798 175.389 174.600 -0.016 0.000 1.100 19 S CA 0.148 58.353 58.200 0.009 0.000 1.059 19 S CB 1.200 64.404 63.200 0.007 0.000 1.008 19 S HN 1.978 nan 8.310 nan 0.000 0.478 20 G N 3.159 111.944 108.800 -0.025 0.000 2.684 20 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.332 20 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.332 20 G C -0.296 174.548 174.900 -0.093 0.000 1.306 20 G CA 0.534 45.598 45.100 -0.060 0.000 1.002 20 G HN 1.475 nan 8.290 nan 0.000 0.545 21 K N -1.469 118.816 120.400 -0.193 0.000 4.901 21 K HA -0.028 4.292 4.320 -0.000 0.000 0.477 21 K C 0.085 176.583 176.600 -0.170 0.000 1.116 21 K CA 0.502 56.589 56.287 -0.334 0.000 1.104 21 K CB -0.794 31.434 32.500 -0.453 0.000 1.914 21 K HN 0.653 nan 8.250 nan 0.000 0.297 22 V N 3.691 123.513 119.914 -0.154 0.000 2.607 22 V HA 0.389 4.509 4.120 -0.000 0.000 0.289 22 V C 0.508 176.609 176.094 0.011 0.000 1.053 22 V CA -0.566 61.698 62.300 -0.060 0.000 0.996 22 V CB 1.745 33.526 31.823 -0.070 0.000 0.995 22 V HN 0.448 nan 8.190 nan 0.000 0.476 23 V N 2.835 122.785 119.914 0.060 0.000 2.841 23 V HA 0.975 5.095 4.120 -0.000 0.000 0.310 23 V C -0.082 176.053 176.094 0.069 0.000 1.090 23 V CA -0.207 62.163 62.300 0.117 0.000 0.930 23 V CB 1.764 33.689 31.823 0.170 0.000 1.014 23 V HN 1.160 nan 8.190 nan 0.000 0.425 24 A N 4.089 126.948 122.820 0.065 0.000 2.599 24 A HA 0.887 5.207 4.320 -0.000 0.000 0.290 24 A C -0.962 176.645 177.584 0.038 0.000 1.101 24 A CA -0.857 51.204 52.037 0.040 0.000 0.674 24 A CB 1.696 20.708 19.000 0.020 0.000 1.277 24 A HN 0.668 nan 8.150 nan 0.000 0.419 25 M N 1.059 120.675 119.600 0.027 0.000 2.240 25 M HA 0.315 4.795 4.480 -0.000 0.000 0.333 25 M C 0.162 176.474 176.300 0.021 0.000 1.110 25 M CA -0.064 55.249 55.300 0.022 0.000 1.173 25 M CB -0.317 32.294 32.600 0.018 0.000 1.458 25 M HN 0.515 nan 8.290 nan 0.000 0.458 26 K N 2.210 122.621 120.400 0.018 0.000 2.382 26 K HA 0.168 4.488 4.320 -0.000 0.000 0.275 26 K C 0.301 176.913 176.600 0.020 0.000 1.009 26 K CA 0.097 56.395 56.287 0.018 0.000 0.970 26 K CB 0.328 32.836 32.500 0.013 0.000 0.934 26 K HN 0.867 nan 8.250 nan 0.000 0.479 27 T N -2.340 112.227 114.554 0.021 0.000 2.874 27 T HA 0.491 4.841 4.350 -0.000 0.000 0.281 27 T C 0.836 175.556 174.700 0.033 0.000 0.994 27 T CA -0.085 62.030 62.100 0.025 0.000 1.015 27 T CB 1.279 70.161 68.868 0.023 0.000 1.028 27 T HN 0.724 nan 8.240 nan 0.000 0.523 28 G N 0.973 109.801 108.800 0.046 0.000 2.270 28 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.224 28 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.224 28 G C -0.097 174.842 174.900 0.065 0.000 1.079 28 G CA 0.048 45.185 45.100 0.061 0.000 0.807 28 G HN 1.256 nan 8.290 nan 0.000 0.492 29 K N -1.473 118.969 120.400 0.071 0.000 3.461 29 K HA 0.496 4.816 4.320 -0.000 0.000 0.173 29 K C 0.769 177.416 176.600 0.078 0.000 1.017 29 K CA -0.879 55.448 56.287 0.068 0.000 0.848 29 K CB 0.430 32.954 32.500 0.041 0.000 0.733 29 K HN 0.023 nan 8.250 nan 0.000 0.475 30 R N 0.717 121.287 120.500 0.115 0.000 2.487 30 R HA 0.101 4.441 4.340 -0.000 0.000 0.272 30 R C 0.259 176.670 176.300 0.185 0.000 0.928 30 R CA 0.780 56.937 56.100 0.096 0.000 1.077 30 R CB 0.362 30.675 30.300 0.023 0.000 1.265 30 R HN 0.760 nan 8.270 nan 0.000 0.537 31 H N -2.423 116.673 119.070 0.043 0.000 3.383 31 H HA 0.055 4.611 4.556 -0.000 0.000 0.251 31 H C 0.535 175.908 175.328 0.075 0.000 1.073 31 H CA -0.353 55.727 56.048 0.052 0.000 1.094 31 H CB -0.445 29.339 29.762 0.037 0.000 2.124 31 H HN -0.136 nan 8.280 nan 0.000 0.812 32 L N 1.841 123.128 121.223 0.108 0.000 1.961 32 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 32 L C 0.697 177.625 176.870 0.097 0.000 1.075 32 L CA 1.422 56.276 54.840 0.024 0.000 0.749 32 L CB -1.353 40.755 42.059 0.083 0.000 0.890 32 L HN 0.306 nan 8.230 nan 0.000 0.433 33 N N -0.972 117.794 118.700 0.109 0.000 1.833 33 N HA -0.239 4.501 4.740 -0.000 0.000 0.328 33 N C 0.391 176.040 175.510 0.232 0.000 1.194 33 N CA 1.277 54.392 53.050 0.108 0.000 0.813 33 N CB 0.006 38.543 38.487 0.083 0.000 1.017 33 N HN 0.653 nan 8.380 nan 0.000 0.499 34 W N 0.451 121.741 121.300 -0.015 0.000 1.670 34 W HA -0.092 4.568 4.660 0.000 0.000 0.140 34 W C -1.325 175.186 176.519 -0.014 0.000 0.759 34 W CA 0.016 57.351 57.345 -0.016 0.000 0.738 34 W CB -0.395 29.048 29.460 -0.028 0.000 0.574 34 W HN 0.558 nan 8.180 nan 0.000 0.562 35 Q N 2.762 121.895 119.800 -1.112 0.000 2.932 35 Q HA 0.484 4.824 4.340 -0.000 0.000 0.248 35 Q C -1.422 174.213 176.000 -0.609 0.000 0.982 35 Q CA -0.367 54.681 55.803 -1.259 0.000 0.730 35 Q CB 0.599 28.014 28.738 -2.206 0.000 1.249 35 Q HN 0.162 nan 8.270 nan 0.000 0.476 36 K N 1.590 121.793 120.400 -0.328 0.000 2.637 36 K HA 0.231 4.551 4.320 -0.000 0.000 0.248 36 K C -0.699 175.818 176.600 -0.139 0.000 0.971 36 K CA -0.569 55.612 56.287 -0.177 0.000 0.858 36 K CB 1.840 34.287 32.500 -0.089 0.000 1.170 36 K HN 0.650 nan 8.250 nan 0.000 0.443 37 S N 0.896 116.521 115.700 -0.124 0.000 2.715 37 S HA -0.097 4.373 4.470 -0.000 0.000 0.318 37 S C 1.479 176.038 174.600 -0.069 0.000 1.242 37 S CA 0.233 58.377 58.200 -0.094 0.000 1.044 37 S CB 0.739 63.895 63.200 -0.072 0.000 0.760 37 S HN 0.846 nan 8.310 nan 0.000 0.501 38 G N 2.940 111.703 108.800 -0.061 0.000 2.562 38 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.223 38 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.223 38 G C 1.199 176.078 174.900 -0.035 0.000 1.102 38 G CA 1.114 46.188 45.100 -0.044 0.000 0.742 38 G HN 0.874 nan 8.290 nan 0.000 0.587 39 K N 0.408 120.785 120.400 -0.037 0.000 2.113 39 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 39 K C 2.207 178.791 176.600 -0.027 0.000 1.047 39 K CA 1.697 57.966 56.287 -0.030 0.000 0.928 39 K CB -0.174 32.307 32.500 -0.032 0.000 0.716 39 K HN 0.512 nan 8.250 nan 0.000 0.446 40 E N 0.472 120.654 120.200 -0.030 0.000 2.004 40 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 40 E C 2.093 178.684 176.600 -0.015 0.000 0.985 40 E CA 1.236 57.623 56.400 -0.022 0.000 0.832 40 E CB -0.220 29.465 29.700 -0.025 0.000 0.787 40 E HN 0.254 nan 8.360 nan 0.000 0.466 41 I N 1.141 121.702 120.570 -0.016 0.000 2.285 41 I HA -0.353 3.817 4.170 -0.000 0.000 0.253 41 I C 2.647 178.760 176.117 -0.007 0.000 1.104 41 I CA 1.252 62.548 61.300 -0.007 0.000 1.372 41 I CB -0.414 37.580 38.000 -0.009 0.000 1.057 41 I HN 0.112 nan 8.210 nan 0.000 0.431 42 R N 0.994 121.486 120.500 -0.012 0.000 2.275 42 R HA -0.031 4.309 4.340 -0.000 0.000 0.199 42 R C 1.094 177.387 176.300 -0.012 0.000 0.989 42 R CA 0.531 56.624 56.100 -0.012 0.000 1.016 42 R CB 0.194 30.485 30.300 -0.015 0.000 0.918 42 R HN 0.463 nan 8.270 nan 0.000 0.473 43 Q N 0.596 120.389 119.800 -0.011 0.000 2.375 43 Q HA 0.102 4.442 4.340 -0.000 0.000 0.316 43 Q C -0.857 175.139 176.000 -0.007 0.000 0.927 43 Q CA 0.020 55.816 55.803 -0.012 0.000 1.029 43 Q CB 0.963 29.693 28.738 -0.014 0.000 1.202 43 Q HN -0.155 nan 8.270 nan 0.000 0.431 44 K N 0.083 120.480 120.400 -0.004 0.000 2.800 44 K HA 0.266 4.586 4.320 -0.000 0.000 0.185 44 K C 0.262 176.862 176.600 0.001 0.000 1.082 44 K CA -0.190 56.098 56.287 0.002 0.000 0.978 44 K CB 0.837 33.341 32.500 0.008 0.000 1.364 44 K HN 0.303 nan 8.250 nan 0.000 0.592 45 G N 0.290 109.087 108.800 -0.005 0.000 2.722 45 G HA2 0.222 4.182 3.960 -0.000 0.000 0.201 45 G HA3 0.222 4.182 3.960 -0.000 0.000 0.201 45 G C 0.027 174.927 174.900 -0.000 0.000 1.926 45 G CA 0.084 45.181 45.100 -0.006 0.000 0.872 45 G HN 0.343 nan 8.290 nan 0.000 0.581 46 R N -1.384 119.112 120.500 -0.006 0.000 3.121 46 R HA 0.628 4.968 4.340 -0.000 0.000 0.242 46 R C -1.034 175.269 176.300 0.004 0.000 1.402 46 R CA -0.605 55.500 56.100 0.009 0.000 1.042 46 R CB 1.943 32.252 30.300 0.014 0.000 1.410 46 R HN 0.579 nan 8.270 nan 0.000 0.494 47 K N -0.812 119.612 120.400 0.041 0.000 2.770 47 K HA 0.301 4.621 4.320 -0.000 0.000 0.289 47 K C -1.683 175.076 176.600 0.265 0.000 1.051 47 K CA -0.708 55.616 56.287 0.063 0.000 0.814 47 K CB 0.631 33.166 32.500 0.058 0.000 1.512 47 K HN 0.340 nan 8.250 nan 0.000 0.368 48 F N 1.603 121.551 119.950 -0.002 0.000 2.444 48 F HA 0.515 5.042 4.527 -0.000 0.000 0.342 48 F C -0.384 175.413 175.800 -0.006 0.000 1.121 48 F CA -1.308 56.690 58.000 -0.003 0.000 0.997 48 F CB 2.143 41.142 39.000 -0.002 0.000 1.130 48 F HN 0.306 nan 8.300 nan 0.000 0.454 49 V N 3.932 123.894 119.914 0.080 0.000 2.427 49 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 49 V C -0.593 175.471 176.094 -0.051 0.000 1.034 49 V CA -0.892 61.416 62.300 0.015 0.000 0.893 49 V CB 1.431 33.249 31.823 -0.007 0.000 0.982 49 V HN 0.527 nan 8.190 nan 0.000 0.452 50 L N 4.538 125.745 121.223 -0.026 0.000 2.331 50 L HA 0.888 5.228 4.340 -0.000 0.000 0.275 50 L C 0.967 177.813 176.870 -0.041 0.000 1.022 50 L CA 0.890 55.703 54.840 -0.044 0.000 0.812 50 L CB 1.129 43.180 42.059 -0.013 0.000 1.257 50 L HN 1.256 nan 8.230 nan 0.000 0.435 51 A N 2.839 125.630 122.820 -0.048 0.000 2.072 51 A HA -0.401 3.919 4.320 -0.000 0.000 0.230 51 A C 1.871 179.430 177.584 -0.042 0.000 0.398 51 A CA 2.105 54.118 52.037 -0.039 0.000 1.102 51 A CB -1.850 17.135 19.000 -0.026 0.000 1.440 51 A HN 0.766 nan 8.150 nan 0.000 0.705 52 K N 0.068 120.444 120.400 -0.040 0.000 2.211 52 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 52 K C -0.524 176.043 176.600 -0.055 0.000 1.050 52 K CA 1.670 57.932 56.287 -0.042 0.000 0.945 52 K CB -0.694 31.785 32.500 -0.035 0.000 0.732 52 K HN 0.728 nan 8.250 nan 0.000 0.451 53 P HA -0.080 nan 4.420 nan 0.000 0.220 53 P C 0.405 177.659 177.300 -0.076 0.000 1.152 53 P CA 1.124 64.176 63.100 -0.080 0.000 0.812 53 P CB 0.276 31.913 31.700 -0.105 0.000 0.792 54 E N 0.666 120.825 120.200 -0.069 0.000 2.118 54 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 54 E C 2.238 178.809 176.600 -0.049 0.000 0.992 54 E CA 1.657 58.023 56.400 -0.057 0.000 0.804 54 E CB -0.850 28.820 29.700 -0.049 0.000 0.741 54 E HN 0.248 nan 8.360 nan 0.000 0.458 55 A N 0.915 123.706 122.820 -0.049 0.000 1.823 55 A HA -0.199 4.121 4.320 -0.000 0.000 0.214 55 A C 2.157 179.706 177.584 -0.058 0.000 1.225 55 A CA 1.449 53.459 52.037 -0.045 0.000 0.604 55 A CB -0.848 18.127 19.000 -0.042 0.000 0.878 55 A HN 0.214 nan 8.150 nan 0.000 0.450 56 E N -0.122 120.033 120.200 -0.075 0.000 2.172 56 E HA -0.294 4.056 4.350 -0.000 0.000 0.213 56 E C 2.121 178.658 176.600 -0.105 0.000 1.051 56 E CA 2.189 58.527 56.400 -0.104 0.000 0.860 56 E CB -0.197 29.438 29.700 -0.110 0.000 0.755 56 E HN 0.539 nan 8.360 nan 0.000 0.462 57 R N -0.213 120.234 120.500 -0.089 0.000 2.148 57 R HA -0.192 4.148 4.340 -0.000 0.000 0.230 57 R C 2.375 178.637 176.300 -0.063 0.000 1.120 57 R CA 1.759 57.810 56.100 -0.082 0.000 0.902 57 R CB -0.791 29.475 30.300 -0.057 0.000 0.839 57 R HN 0.289 nan 8.270 nan 0.000 0.431 58 I N 1.353 121.898 120.570 -0.041 0.000 2.317 58 I HA -0.373 3.797 4.170 -0.000 0.000 0.252 58 I C 1.160 177.268 176.117 -0.015 0.000 1.018 58 I CA 1.874 63.161 61.300 -0.022 0.000 1.330 58 I CB -0.573 37.415 38.000 -0.019 0.000 1.014 58 I HN 0.349 nan 8.210 nan 0.000 0.439 59 K N 0.121 120.505 120.400 -0.027 0.000 2.520 59 K HA 0.225 4.545 4.320 -0.000 0.000 0.205 59 K C 0.622 177.213 176.600 -0.015 0.000 1.035 59 K CA 0.051 56.339 56.287 0.002 0.000 1.188 59 K CB 0.154 32.672 32.500 0.029 0.000 0.894 59 K HN 0.328 nan 8.250 nan 0.000 0.497 60 L N 0.826 122.019 121.223 -0.051 0.000 3.431 60 L HA 0.147 4.487 4.340 -0.000 0.000 0.316 60 L C 0.536 177.428 176.870 0.037 0.000 1.305 60 L CA -0.304 54.485 54.840 -0.085 0.000 0.995 60 L CB 0.088 41.940 42.059 -0.344 0.000 1.411 60 L HN 0.048 nan 8.230 nan 0.000 0.610 61 L N -1.002 120.242 121.223 0.035 0.000 1.913 61 L HA -0.099 4.241 4.340 -0.000 0.000 0.217 61 L C 2.136 179.048 176.870 0.069 0.000 1.086 61 L CA 1.445 56.314 54.840 0.047 0.000 0.772 61 L CB -1.404 40.672 42.059 0.028 0.000 0.887 61 L HN 0.086 nan 8.230 nan 0.000 0.432 62 L N 0.500 121.756 121.223 0.056 0.000 2.151 62 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 62 L C -0.285 176.632 176.870 0.078 0.000 1.084 62 L CA 1.403 56.276 54.840 0.054 0.000 0.764 62 L CB -2.050 40.035 42.059 0.042 0.000 0.891 62 L HN 0.515 nan 8.230 nan 0.000 0.435 63 P HA -0.032 nan 4.420 nan 0.000 0.275 63 P C 0.961 178.387 177.300 0.209 0.000 1.290 63 P CA 0.210 63.422 63.100 0.186 0.000 0.746 63 P CB -0.179 31.722 31.700 0.335 0.000 1.708 64 Y N 0.584 120.890 120.300 0.010 0.000 1.844 64 Y HA -0.051 4.499 4.550 -0.000 0.000 0.223 64 Y C 1.832 177.735 175.900 0.005 0.000 1.102 64 Y CA 2.205 60.309 58.100 0.008 0.000 1.022 64 Y CB -1.551 36.914 38.460 0.008 0.000 0.874 64 Y HN 0.462 nan 8.280 nan 0.000 0.522 65 E N 0.000 120.324 120.200 0.207 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