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 3ohk_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 1.275 121.677 120.400 0.002 0.000 2.475 3 K HA -0.090 4.230 4.320 -0.000 0.000 0.259 3 K C 0.711 177.315 176.600 0.008 0.000 1.029 3 K CA 0.564 56.853 56.287 0.003 0.000 1.137 3 K CB 0.061 32.560 32.500 -0.002 0.000 0.774 3 K HN 0.460 nan 8.250 nan 0.000 0.475 4 M N 3.164 122.772 119.600 0.014 0.000 2.250 4 M HA -0.002 4.478 4.480 -0.000 0.000 0.325 4 M C -0.244 176.069 176.300 0.020 0.000 1.084 4 M CA 0.994 56.306 55.300 0.021 0.000 1.161 4 M CB 0.501 33.119 32.600 0.030 0.000 1.481 4 M HN 0.305 nan 8.290 nan 0.000 0.449 5 K N 1.400 121.815 120.400 0.024 0.000 2.123 5 K HA 0.360 4.680 4.320 -0.000 0.000 0.259 5 K C -0.499 176.124 176.600 0.039 0.000 0.960 5 K CA -0.739 55.561 56.287 0.021 0.000 0.872 5 K CB 1.419 33.923 32.500 0.008 0.000 1.079 5 K HN 0.736 nan 8.250 nan 0.000 0.440 6 T N -0.567 114.009 114.554 0.037 0.000 2.901 6 T HA -0.015 4.335 4.350 -0.000 0.000 0.301 6 T C 0.133 174.875 174.700 0.069 0.000 1.012 6 T CA -0.513 61.625 62.100 0.064 0.000 1.135 6 T CB 0.479 69.380 68.868 0.054 0.000 0.936 6 T HN 0.505 nan 8.240 nan 0.000 0.539 7 H N 3.726 122.805 119.070 0.015 0.000 2.944 7 H HA 0.170 4.726 4.556 -0.000 0.000 0.278 7 H C 0.612 175.945 175.328 0.009 0.000 1.083 7 H CA -0.504 55.550 56.048 0.010 0.000 1.479 7 H CB 0.953 30.720 29.762 0.009 0.000 1.486 7 H HN 0.590 nan 8.280 nan 0.000 0.493 8 K N 3.691 123.984 120.400 -0.179 0.000 2.097 8 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 8 K C 2.163 178.775 176.600 0.020 0.000 1.050 8 K CA 0.982 57.232 56.287 -0.063 0.000 0.938 8 K CB -0.571 31.875 32.500 -0.091 0.000 0.718 8 K HN 0.821 nan 8.250 nan 0.000 0.442 9 G N 0.659 109.430 108.800 -0.048 0.000 2.448 9 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 9 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 9 G C 1.569 176.628 174.900 0.266 0.000 1.127 9 G CA 1.148 46.349 45.100 0.168 0.000 0.766 9 G HN 0.390 nan 8.290 nan 0.000 0.552 10 A N 0.587 123.662 122.820 0.424 0.000 1.911 10 A HA 0.235 4.555 4.320 -0.000 0.000 0.212 10 A C 2.116 179.760 177.584 0.100 0.000 1.189 10 A CA 1.682 53.809 52.037 0.149 0.000 0.639 10 A CB -0.298 18.723 19.000 0.035 0.000 0.839 10 A HN 0.333 nan 8.150 nan 0.000 0.449 11 K N 0.580 121.052 120.400 0.120 0.000 2.160 11 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 11 K C 1.351 177.981 176.600 0.050 0.000 1.047 11 K CA 1.886 58.216 56.287 0.071 0.000 0.930 11 K CB -0.158 32.380 32.500 0.064 0.000 0.720 11 K HN 0.428 nan 8.250 nan 0.000 0.450 12 K N -0.001 120.431 120.400 0.052 0.000 2.444 12 K HA 0.024 4.344 4.320 -0.000 0.000 0.193 12 K C 0.779 177.393 176.600 0.024 0.000 1.024 12 K CA 0.425 56.731 56.287 0.032 0.000 1.077 12 K CB 0.357 32.872 32.500 0.025 0.000 0.833 12 K HN 0.304 nan 8.250 nan 0.000 0.517 13 R N -0.959 119.557 120.500 0.026 0.000 2.519 13 R HA 0.238 4.578 4.340 -0.000 0.000 0.375 13 R C -0.438 175.863 176.300 0.002 0.000 0.926 13 R CA -0.258 55.847 56.100 0.008 0.000 1.166 13 R CB 0.600 30.901 30.300 0.002 0.000 1.626 13 R HN -0.161 nan 8.270 nan 0.000 0.529 14 V N 1.499 121.419 119.914 0.010 0.000 2.888 14 V HA 0.370 4.490 4.120 -0.000 0.000 0.309 14 V C -1.290 174.811 176.094 0.012 0.000 1.114 14 V CA -0.875 61.428 62.300 0.004 0.000 0.940 14 V CB 2.960 34.781 31.823 -0.003 0.000 1.021 14 V HN 0.229 nan 8.190 nan 0.000 0.426 15 K N 3.885 124.290 120.400 0.010 0.000 2.259 15 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 15 K C -1.337 175.270 176.600 0.011 0.000 0.936 15 K CA -0.628 55.668 56.287 0.014 0.000 0.810 15 K CB 2.153 34.662 32.500 0.015 0.000 1.143 15 K HN 0.687 nan 8.250 nan 0.000 0.427 16 I N 4.832 125.408 120.570 0.009 0.000 2.304 16 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 16 I C 0.437 176.552 176.117 -0.003 0.000 1.018 16 I CA -0.207 61.091 61.300 -0.003 0.000 1.260 16 I CB 1.249 39.239 38.000 -0.017 0.000 1.390 16 I HN 0.932 nan 8.210 nan 0.000 0.475 17 T N 3.631 118.185 114.554 -0.001 0.000 2.753 17 T HA 0.314 4.664 4.350 -0.000 0.000 0.309 17 T C 1.225 175.918 174.700 -0.011 0.000 1.043 17 T CA 0.160 62.261 62.100 0.001 0.000 0.964 17 T CB 1.084 69.955 68.868 0.006 0.000 1.206 17 T HN 0.628 nan 8.240 nan 0.000 0.528 18 A N 0.377 123.192 122.820 -0.008 0.000 1.930 18 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 18 A C 2.567 180.137 177.584 -0.023 0.000 1.176 18 A CA 1.442 53.471 52.037 -0.013 0.000 0.632 18 A CB -1.128 17.869 19.000 -0.006 0.000 0.819 18 A HN 1.073 nan 8.150 nan 0.000 0.445 19 S N -2.214 113.473 115.700 -0.022 0.000 2.558 19 S HA 0.390 4.860 4.470 -0.000 0.000 0.217 19 S C 1.290 175.870 174.600 -0.034 0.000 0.975 19 S CA 1.101 59.285 58.200 -0.027 0.000 0.912 19 S CB 0.074 63.259 63.200 -0.025 0.000 0.776 19 S HN 1.824 nan 8.310 nan 0.000 0.526 20 G N 0.681 109.460 108.800 -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 -0.127 174.759 174.900 -0.024 0.000 1.003 20 G CA -0.324 44.751 45.100 -0.042 0.000 0.666 20 G HN 0.555 nan 8.290 nan 0.000 0.506 21 K N -0.111 120.284 120.400 -0.009 0.000 2.180 21 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 21 K C 0.038 176.648 176.600 0.017 0.000 1.014 21 K CA -0.407 55.889 56.287 0.014 0.000 0.913 21 K CB 1.733 34.252 32.500 0.033 0.000 1.008 21 K HN 0.011 nan 8.250 nan 0.000 0.490 22 V N 2.622 122.554 119.914 0.030 0.000 2.384 22 V HA 0.211 4.331 4.120 -0.000 0.000 0.287 22 V C -0.464 175.648 176.094 0.030 0.000 1.020 22 V CA -0.773 61.538 62.300 0.018 0.000 0.850 22 V CB 1.375 33.199 31.823 0.002 0.000 0.987 22 V HN 0.540 nan 8.190 nan 0.000 0.436 23 V N 2.638 122.565 119.914 0.023 0.000 2.581 23 V HA 1.052 5.172 4.120 -0.000 0.000 0.303 23 V C 0.047 176.137 176.094 -0.005 0.000 1.041 23 V CA -0.577 61.734 62.300 0.018 0.000 0.907 23 V CB 1.329 33.171 31.823 0.031 0.000 0.994 23 V HN 1.011 nan 8.190 nan 0.000 0.442 24 A N 4.518 127.323 122.820 -0.026 0.000 2.569 24 A HA 0.892 5.212 4.320 -0.000 0.000 0.290 24 A C -0.128 177.430 177.584 -0.044 0.000 1.136 24 A CA -1.052 50.964 52.037 -0.035 0.000 0.710 24 A CB 1.739 20.711 19.000 -0.047 0.000 1.303 24 A HN 0.756 nan 8.150 nan 0.000 0.413 25 M N 0.406 119.980 119.600 -0.043 0.000 1.682 25 M HA 0.310 4.790 4.480 -0.000 0.000 0.110 25 M C 0.078 176.335 176.300 -0.071 0.000 1.049 25 M CA 0.662 55.932 55.300 -0.050 0.000 0.634 25 M CB -0.519 32.053 32.600 -0.047 0.000 0.771 25 M HN 0.514 nan 8.290 nan 0.000 0.342 26 K N 1.523 121.878 120.400 -0.075 0.000 2.545 26 K HA 0.262 4.582 4.320 -0.000 0.000 0.252 26 K C -0.887 175.656 176.600 -0.095 0.000 0.948 26 K CA -0.213 56.019 56.287 -0.093 0.000 0.827 26 K CB 1.434 33.879 32.500 -0.092 0.000 1.128 26 K HN 0.829 nan 8.250 nan 0.000 0.429 27 T N -1.027 113.467 114.554 -0.099 0.000 2.937 27 T HA 0.297 4.647 4.350 -0.000 0.000 0.316 27 T C 1.125 175.754 174.700 -0.118 0.000 1.079 27 T CA 0.916 62.959 62.100 -0.094 0.000 1.131 27 T CB 0.922 69.738 68.868 -0.087 0.000 1.000 27 T HN 0.848 nan 8.240 nan 0.000 0.549 28 G N 2.502 111.238 108.800 -0.107 0.000 2.436 28 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.204 28 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.204 28 G C 0.829 175.652 174.900 -0.128 0.000 1.026 28 G CA 0.435 45.446 45.100 -0.147 0.000 0.658 28 G HN 0.903 nan 8.290 nan 0.000 0.499 29 K N 0.959 121.295 120.400 -0.107 0.000 2.283 29 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 29 K C 1.455 178.094 176.600 0.065 0.000 1.048 29 K CA 0.681 56.965 56.287 -0.004 0.000 0.948 29 K CB -0.072 32.427 32.500 -0.003 0.000 0.742 29 K HN 0.214 nan 8.250 nan 0.000 0.458 30 R N 2.467 122.961 120.500 -0.010 0.000 4.240 30 R HA -0.172 4.168 4.340 -0.000 0.000 0.255 30 R C -1.095 175.238 176.300 0.055 0.000 0.494 30 R CA 0.699 56.764 56.100 -0.058 0.000 0.974 30 R CB -1.938 28.329 30.300 -0.056 0.000 0.920 30 R HN 0.272 nan 8.270 nan 0.000 0.309 31 H N 5.114 124.221 119.070 0.060 0.000 1.946 31 H HA -0.224 4.332 4.556 -0.000 0.000 0.312 31 H C 1.139 176.526 175.328 0.098 0.000 0.830 31 H CA 0.664 56.753 56.048 0.069 0.000 1.033 31 H CB -0.639 29.150 29.762 0.045 0.000 1.553 31 H HN 0.369 nan 8.280 nan 0.000 0.287 32 L N 1.337 122.728 121.223 0.280 0.000 2.241 32 L HA -0.444 3.896 4.340 -0.000 0.000 0.244 32 L C 2.351 179.371 176.870 0.250 0.000 1.128 32 L CA 2.566 57.608 54.840 0.336 0.000 0.849 32 L CB -1.448 40.910 42.059 0.500 0.000 0.965 32 L HN 0.971 nan 8.230 nan 0.000 0.444 33 N N -3.523 115.289 118.700 0.187 0.000 2.967 33 N HA -0.289 4.451 4.740 -0.000 0.000 0.218 33 N C 1.000 176.608 175.510 0.163 0.000 0.870 33 N CA 1.262 54.391 53.050 0.131 0.000 1.030 33 N CB -1.437 37.122 38.487 0.120 0.000 1.027 33 N HN 0.587 nan 8.380 nan 0.000 0.603 34 W N 1.467 122.779 121.300 0.020 0.000 2.539 34 W HA 0.242 4.902 4.660 -0.000 0.000 0.281 34 W C 1.347 177.873 176.519 0.013 0.000 1.220 34 W CA 2.714 60.067 57.345 0.013 0.000 1.332 34 W CB 0.223 29.689 29.460 0.012 0.000 1.095 34 W HN 0.357 nan 8.180 nan 0.000 0.571 35 Q N -1.002 118.682 119.800 -0.195 0.000 0.996 35 Q HA -0.258 4.082 4.340 -0.000 0.000 0.256 35 Q C -0.330 175.363 176.000 -0.511 0.000 1.058 35 Q CA 0.797 56.413 55.803 -0.312 0.000 0.781 35 Q CB -1.440 27.143 28.738 -0.258 0.000 3.914 35 Q HN 0.099 nan 8.270 nan 0.000 0.366 36 K N 2.867 123.029 120.400 -0.396 0.000 2.149 36 K HA -0.087 4.233 4.320 -0.000 0.000 0.244 36 K C 0.755 177.028 176.600 -0.546 0.000 1.369 36 K CA 0.603 56.673 56.287 -0.361 0.000 1.368 36 K CB -0.833 31.505 32.500 -0.271 0.000 0.757 36 K HN 0.476 nan 8.250 nan 0.000 0.494 37 S N 1.398 116.835 115.700 -0.438 0.000 4.232 37 S HA -0.171 4.299 4.470 -0.000 0.000 0.305 37 S C 1.402 175.781 174.600 -0.368 0.000 1.739 37 S CA 0.412 58.356 58.200 -0.426 0.000 1.503 37 S CB -0.142 63.014 63.200 -0.072 0.000 0.445 37 S HN 0.813 nan 8.310 nan 0.000 0.269 38 G N -0.993 107.910 108.800 0.173 0.000 4.616 38 G HA2 0.236 4.196 3.960 -0.000 0.000 0.214 38 G HA3 0.236 4.196 3.960 -0.000 0.000 0.214 38 G C 0.367 175.426 174.900 0.265 0.000 0.653 38 G CA 0.786 46.099 45.100 0.354 0.000 0.816 38 G HN 1.039 nan 8.290 nan 0.000 0.601 39 K N 0.625 121.161 120.400 0.227 0.000 3.529 39 K HA -0.261 4.059 4.320 -0.000 0.000 0.313 39 K C 0.875 177.552 176.600 0.127 0.000 1.316 39 K CA 2.190 58.561 56.287 0.140 0.000 0.988 39 K CB -1.463 31.089 32.500 0.088 0.000 1.252 39 K HN 0.518 nan 8.250 nan 0.000 0.438 40 E N 1.949 122.245 120.200 0.162 0.000 2.318 40 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 40 E C 2.074 178.681 176.600 0.012 0.000 0.998 40 E CA 0.810 57.245 56.400 0.058 0.000 0.859 40 E CB -0.320 29.386 29.700 0.009 0.000 0.812 40 E HN 0.661 nan 8.360 nan 0.000 0.492 41 I N -0.651 119.973 120.570 0.090 0.000 2.290 41 I HA -0.340 3.830 4.170 -0.000 0.000 0.253 41 I C 2.578 178.722 176.117 0.046 0.000 1.112 41 I CA 1.675 63.022 61.300 0.079 0.000 1.377 41 I CB -0.854 37.275 38.000 0.216 0.000 1.060 41 I HN -0.003 nan 8.210 nan 0.000 0.428 42 R N 1.620 122.153 120.500 0.055 0.000 2.154 42 R HA -0.177 4.163 4.340 -0.000 0.000 0.248 42 R C 1.112 177.421 176.300 0.014 0.000 1.155 42 R CA 1.618 57.740 56.100 0.036 0.000 0.979 42 R CB -0.205 30.117 30.300 0.037 0.000 0.869 42 R HN 0.630 nan 8.270 nan 0.000 0.452 43 Q N 0.925 120.722 119.800 -0.005 0.000 3.247 43 Q HA 0.082 4.422 4.340 -0.000 0.000 0.326 43 Q C -0.933 175.045 176.000 -0.037 0.000 1.402 43 Q CA 0.193 55.984 55.803 -0.020 0.000 0.994 43 Q CB 0.723 29.443 28.738 -0.029 0.000 1.647 43 Q HN -0.063 nan 8.270 nan 0.000 0.523 44 K N 0.618 121.005 120.400 -0.021 0.000 2.753 44 K HA 0.311 4.631 4.320 -0.000 0.000 0.185 44 K C -0.175 176.417 176.600 -0.013 0.000 1.071 44 K CA -0.206 56.064 56.287 -0.029 0.000 0.999 44 K CB 1.294 33.776 32.500 -0.030 0.000 1.244 44 K HN 0.383 nan 8.250 nan 0.000 0.594 45 G N 0.412 109.205 108.800 -0.011 0.000 2.606 45 G HA2 0.407 4.367 3.960 -0.000 0.000 0.262 45 G HA3 0.407 4.367 3.960 -0.000 0.000 0.262 45 G C -0.349 174.544 174.900 -0.012 0.000 1.394 45 G CA -0.720 44.379 45.100 -0.003 0.000 1.044 45 G HN 0.335 nan 8.290 nan 0.000 0.553 46 R N -0.735 119.765 120.500 0.000 0.000 2.652 46 R HA 0.507 4.847 4.340 -0.000 0.000 0.271 46 R C -0.521 175.775 176.300 -0.007 0.000 1.129 46 R CA -0.181 55.916 56.100 -0.005 0.000 1.200 46 R CB 0.639 30.947 30.300 0.013 0.000 1.146 46 R HN 0.638 nan 8.270 nan 0.000 0.581 47 K N -0.346 120.036 120.400 -0.031 0.000 2.557 47 K HA 0.248 4.568 4.320 -0.000 0.000 0.261 47 K C -0.919 175.635 176.600 -0.077 0.000 0.932 47 K CA -0.907 55.324 56.287 -0.093 0.000 0.829 47 K CB 0.602 32.923 32.500 -0.298 0.000 1.358 47 K HN 0.367 nan 8.250 nan 0.000 0.430 48 F N 0.681 120.618 119.950 -0.021 0.000 2.607 48 F HA 0.383 4.910 4.527 -0.000 0.000 0.374 48 F C -0.139 175.646 175.800 -0.024 0.000 1.104 48 F CA -1.070 56.917 58.000 -0.022 0.000 1.296 48 F CB -0.054 38.933 39.000 -0.020 0.000 1.085 48 F HN 0.175 nan 8.300 nan 0.000 0.584 49 V N 4.017 123.924 119.914 -0.010 0.000 2.630 49 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 49 V C -0.411 175.703 176.094 0.034 0.000 1.046 49 V CA -0.971 61.288 62.300 -0.069 0.000 0.934 49 V CB 1.425 33.216 31.823 -0.052 0.000 1.003 49 V HN 0.829 nan 8.190 nan 0.000 0.451 50 L N 3.676 124.915 121.223 0.026 0.000 2.313 50 L HA 0.807 5.147 4.340 -0.000 0.000 0.283 50 L C 0.704 177.595 176.870 0.035 0.000 1.013 50 L CA -0.386 54.501 54.840 0.078 0.000 0.816 50 L CB 0.528 42.658 42.059 0.118 0.000 1.236 50 L HN 1.144 nan 8.230 nan 0.000 0.419 51 A N 4.633 127.472 122.820 0.032 0.000 1.759 51 A HA -0.142 4.178 4.320 -0.000 0.000 0.237 51 A C 0.958 178.543 177.584 0.000 0.000 1.234 51 A CA 1.722 53.766 52.037 0.012 0.000 0.741 51 A CB -1.170 17.837 19.000 0.012 0.000 1.184 51 A HN 1.028 nan 8.150 nan 0.000 0.272 52 K N -0.332 120.063 120.400 -0.007 0.000 1.882 52 K HA -0.047 4.273 4.320 -0.000 0.000 0.100 52 K C -2.092 174.494 176.600 -0.023 0.000 2.104 52 K CA 0.662 56.939 56.287 -0.017 0.000 0.938 52 K CB -0.600 31.889 32.500 -0.018 0.000 2.500 52 K HN 0.425 nan 8.250 nan 0.000 0.492 53 P HA 0.027 nan 4.420 nan 0.000 0.252 53 P C 0.437 177.727 177.300 -0.018 0.000 1.218 53 P CA 0.651 63.740 63.100 -0.018 0.000 0.807 53 P CB 0.414 32.111 31.700 -0.004 0.000 1.072 54 E N 1.128 121.319 120.200 -0.015 0.000 2.085 54 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 54 E C 2.061 178.648 176.600 -0.021 0.000 0.994 54 E CA 1.379 57.769 56.400 -0.017 0.000 0.801 54 E CB -1.093 28.599 29.700 -0.013 0.000 0.743 54 E HN 0.103 nan 8.360 nan 0.000 0.453 55 A N 1.548 124.353 122.820 -0.024 0.000 1.877 55 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 55 A C 2.102 179.661 177.584 -0.041 0.000 1.186 55 A CA 1.802 53.821 52.037 -0.031 0.000 0.620 55 A CB -0.556 18.422 19.000 -0.036 0.000 0.822 55 A HN 0.196 nan 8.150 nan 0.000 0.443 56 E N -0.146 120.026 120.200 -0.047 0.000 2.049 56 E HA -0.191 4.159 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 1.598 57.966 56.400 -0.053 0.000 0.809 56 E CB -0.244 29.429 29.700 -0.044 0.000 0.749 56 E HN 0.561 nan 8.360 nan 0.000 0.450 57 R N -0.191 120.294 120.500 -0.025 0.000 2.170 57 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 57 R C 1.955 178.250 176.300 -0.009 0.000 1.145 57 R CA 0.966 57.053 56.100 -0.022 0.000 0.984 57 R CB -0.252 30.027 30.300 -0.035 0.000 0.869 57 R HN 0.239 nan 8.270 nan 0.000 0.455 58 I N 0.862 121.426 120.570 -0.010 0.000 2.761 58 I HA -0.156 4.014 4.170 -0.000 0.000 0.261 58 I C 1.477 177.605 176.117 0.017 0.000 1.198 58 I CA 1.288 62.590 61.300 0.004 0.000 1.482 58 I CB -0.370 37.629 38.000 -0.003 0.000 1.100 58 I HN 0.097 nan 8.210 nan 0.000 0.445 59 K N 0.491 120.895 120.400 0.006 0.000 2.444 59 K HA 0.166 4.486 4.320 -0.000 0.000 0.193 59 K C 0.471 177.113 176.600 0.070 0.000 1.024 59 K CA 0.230 56.534 56.287 0.029 0.000 1.077 59 K CB 0.264 32.745 32.500 -0.032 0.000 0.833 59 K HN 0.239 nan 8.250 nan 0.000 0.517 60 L N 1.631 122.893 121.223 0.065 0.000 2.892 60 L HA 0.225 4.565 4.340 -0.000 0.000 0.251 60 L C 0.821 177.771 176.870 0.133 0.000 1.339 60 L CA -0.182 54.714 54.840 0.093 0.000 0.900 60 L CB 0.337 42.445 42.059 0.082 0.000 1.246 60 L HN 0.053 nan 8.230 nan 0.000 0.524 61 L N -0.390 120.904 121.223 0.119 0.000 1.988 61 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 61 L C 2.090 179.088 176.870 0.214 0.000 1.071 61 L CA 1.550 56.483 54.840 0.155 0.000 0.744 61 L CB -0.173 41.946 42.059 0.100 0.000 0.893 61 L HN 0.464 nan 8.230 nan 0.000 0.433 62 L N -0.306 120.973 121.223 0.094 0.000 2.007 62 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 62 L C -0.298 176.561 176.870 -0.018 0.000 1.073 62 L CA 0.875 55.702 54.840 -0.021 0.000 0.744 62 L CB -2.050 39.987 42.059 -0.037 0.000 0.898 62 L HN 0.176 nan 8.230 nan 0.000 0.435 63 P HA -0.203 nan 4.420 nan 0.000 0.224 63 P C 0.066 177.464 177.300 0.163 0.000 1.142 63 P CA 0.927 64.066 63.100 0.064 0.000 0.778 63 P CB -0.047 31.697 31.700 0.074 0.000 0.764 64 Y N -0.662 119.645 120.300 0.012 0.000 2.545 64 Y HA -0.111 4.439 4.550 -0.000 0.000 0.300 64 Y C 1.338 177.245 175.900 0.011 0.000 0.909 64 Y CA 0.948 59.054 58.100 0.010 0.000 1.256 64 Y CB -1.930 36.535 38.460 0.008 0.000 0.879 64 Y HN 0.382 nan 8.280 nan 0.000 0.711 65 E N 0.000 120.304 120.200 0.173 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