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 2wdn_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 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.103 63.100 0.006 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 3.244 123.650 120.400 0.010 0.000 6.228 3 K HA -0.108 4.212 4.320 0.000 0.000 0.581 3 K C -0.173 176.435 176.600 0.013 0.000 1.437 3 K CA 0.295 56.589 56.287 0.012 0.000 1.549 3 K CB -0.528 31.976 32.500 0.008 0.000 1.807 3 K HN 0.553 nan 8.250 nan 0.000 0.358 4 M N 3.531 123.142 119.600 0.019 0.000 2.252 4 M HA -0.008 4.472 4.480 0.000 0.000 0.329 4 M C 0.580 176.892 176.300 0.020 0.000 1.101 4 M CA 1.006 56.319 55.300 0.021 0.000 1.117 4 M CB 0.231 32.848 32.600 0.028 0.000 1.563 4 M HN 0.259 nan 8.290 nan 0.000 0.445 5 K N 1.424 121.833 120.400 0.015 0.000 2.156 5 K HA 0.269 4.589 4.320 0.000 0.000 0.271 5 K C 0.060 176.672 176.600 0.019 0.000 0.995 5 K CA -0.516 55.776 56.287 0.008 0.000 0.890 5 K CB 1.269 33.763 32.500 -0.010 0.000 1.073 5 K HN 0.696 nan 8.250 nan 0.000 0.454 6 T N 0.031 114.600 114.554 0.025 0.000 2.901 6 T HA -0.036 4.314 4.350 0.000 0.000 0.301 6 T C 0.265 174.993 174.700 0.047 0.000 1.012 6 T CA -0.499 61.631 62.100 0.050 0.000 1.135 6 T CB 0.450 69.349 68.868 0.052 0.000 0.936 6 T HN 0.480 nan 8.240 nan 0.000 0.539 7 H N 3.409 122.484 119.070 0.008 0.000 3.145 7 H HA 0.154 4.710 4.556 -0.000 0.000 0.263 7 H C 0.790 176.121 175.328 0.006 0.000 1.057 7 H CA -0.112 55.940 56.048 0.006 0.000 1.477 7 H CB 0.909 30.672 29.762 0.003 0.000 1.529 7 H HN 0.677 nan 8.280 nan 0.000 0.508 8 K N 3.603 123.967 120.400 -0.059 0.000 1.985 8 K HA -0.066 4.254 4.320 0.000 0.000 0.210 8 K C 2.279 178.972 176.600 0.155 0.000 1.047 8 K CA 1.411 57.716 56.287 0.031 0.000 0.932 8 K CB -0.755 31.723 32.500 -0.037 0.000 0.716 8 K HN 0.826 nan 8.250 nan 0.000 0.439 9 G N 0.107 109.035 108.800 0.214 0.000 2.507 9 G HA2 -0.299 3.661 3.960 0.000 0.000 0.221 9 G HA3 -0.299 3.661 3.960 0.000 0.000 0.221 9 G C 1.547 176.575 174.900 0.212 0.000 1.119 9 G CA 1.434 46.698 45.100 0.273 0.000 0.751 9 G HN 0.417 nan 8.290 nan 0.000 0.574 10 A N 0.626 123.613 122.820 0.279 0.000 1.855 10 A HA 0.102 4.422 4.320 0.000 0.000 0.213 10 A C 2.198 179.814 177.584 0.054 0.000 1.195 10 A CA 1.950 54.000 52.037 0.022 0.000 0.610 10 A CB -0.442 18.509 19.000 -0.081 0.000 0.837 10 A HN 0.375 nan 8.150 nan 0.000 0.444 11 K N 0.257 120.711 120.400 0.090 0.000 2.103 11 K HA -0.175 4.145 4.320 0.000 0.000 0.207 11 K C 1.671 178.298 176.600 0.046 0.000 1.048 11 K CA 1.727 58.049 56.287 0.057 0.000 0.930 11 K CB -0.176 32.359 32.500 0.060 0.000 0.716 11 K HN 0.415 nan 8.250 nan 0.000 0.444 12 K N 0.104 120.538 120.400 0.057 0.000 2.442 12 K HA -0.115 4.205 4.320 0.000 0.000 0.198 12 K C 1.326 177.946 176.600 0.032 0.000 1.042 12 K CA 1.155 57.467 56.287 0.042 0.000 0.958 12 K CB 0.091 32.619 32.500 0.046 0.000 0.766 12 K HN 0.377 nan 8.250 nan 0.000 0.474 13 R N -0.899 119.618 120.500 0.029 0.000 2.538 13 R HA 0.241 4.581 4.340 0.000 0.000 0.372 13 R C -0.408 175.899 176.300 0.012 0.000 0.950 13 R CA -0.272 55.839 56.100 0.019 0.000 1.168 13 R CB 0.722 31.032 30.300 0.017 0.000 1.542 13 R HN -0.101 nan 8.270 nan 0.000 0.536 14 V N 1.168 121.088 119.914 0.011 0.000 2.891 14 V HA 0.391 4.511 4.120 0.000 0.000 0.304 14 V C -1.639 174.458 176.094 0.006 0.000 1.171 14 V CA -0.846 61.457 62.300 0.005 0.000 0.943 14 V CB 2.596 34.413 31.823 -0.009 0.000 1.037 14 V HN 0.271 nan 8.190 nan 0.000 0.427 15 K N 5.548 125.952 120.400 0.006 0.000 2.164 15 K HA 0.627 4.947 4.320 0.000 0.000 0.258 15 K C -1.092 175.502 176.600 -0.010 0.000 0.951 15 K CA -0.704 55.587 56.287 0.005 0.000 0.844 15 K CB 1.858 34.366 32.500 0.013 0.000 1.099 15 K HN 0.738 nan 8.250 nan 0.000 0.435 16 I N 4.569 125.130 120.570 -0.015 0.000 2.339 16 I HA 0.184 4.354 4.170 0.000 0.000 0.290 16 I C 0.349 176.446 176.117 -0.034 0.000 0.994 16 I CA -0.290 60.987 61.300 -0.038 0.000 1.191 16 I CB 1.346 39.320 38.000 -0.043 0.000 1.343 16 I HN 0.888 nan 8.210 nan 0.000 0.458 17 T N 3.775 118.296 114.554 -0.055 0.000 2.715 17 T HA 0.286 4.636 4.350 0.000 0.000 0.320 17 T C 1.183 175.860 174.700 -0.038 0.000 1.046 17 T CA 0.137 62.212 62.100 -0.041 0.000 0.983 17 T CB 0.912 69.745 68.868 -0.059 0.000 1.183 17 T HN 0.674 nan 8.240 nan 0.000 0.522 18 A N -0.137 122.669 122.820 -0.023 0.000 2.072 18 A HA 0.185 4.505 4.320 0.000 0.000 0.216 18 A C 2.431 179.997 177.584 -0.030 0.000 1.156 18 A CA 0.824 52.853 52.037 -0.014 0.000 0.701 18 A CB -0.872 18.129 19.000 0.002 0.000 0.816 18 A HN 0.718 nan 8.150 nan 0.000 0.458 19 S N -1.307 114.362 115.700 -0.052 0.000 2.562 19 S HA 0.314 4.784 4.470 0.000 0.000 0.221 19 S C 1.426 175.968 174.600 -0.097 0.000 0.975 19 S CA 0.820 58.980 58.200 -0.066 0.000 0.918 19 S CB 0.039 63.190 63.200 -0.081 0.000 0.772 19 S HN 1.554 nan 8.310 nan 0.000 0.531 20 G N 1.668 110.404 108.800 -0.106 0.000 2.141 20 G HA2 -0.238 3.721 3.960 0.000 0.000 0.242 20 G HA3 -0.238 3.721 3.960 0.000 0.000 0.242 20 G C -0.207 174.592 174.900 -0.168 0.000 0.982 20 G CA -0.316 44.712 45.100 -0.120 0.000 0.662 20 G HN 0.460 nan 8.290 nan 0.000 0.527 21 K N 0.322 120.581 120.400 -0.235 0.000 2.322 21 K HA 0.499 4.819 4.320 0.000 0.000 0.283 21 K C 0.387 176.827 176.600 -0.266 0.000 1.042 21 K CA -0.558 55.499 56.287 -0.383 0.000 0.958 21 K CB 2.084 34.138 32.500 -0.744 0.000 0.984 21 K HN 0.022 nan 8.250 nan 0.000 0.473 22 V N 4.388 124.170 119.914 -0.220 0.000 2.408 22 V HA 0.096 4.216 4.120 0.000 0.000 0.267 22 V C -0.194 175.857 176.094 -0.072 0.000 1.047 22 V CA -0.583 61.648 62.300 -0.116 0.000 0.937 22 V CB 0.986 32.759 31.823 -0.084 0.000 0.999 22 V HN 0.434 nan 8.190 nan 0.000 0.472 23 V N 4.904 124.802 119.914 -0.027 0.000 2.417 23 V HA 0.895 5.015 4.120 0.000 0.000 0.291 23 V C 0.279 176.397 176.094 0.040 0.000 1.024 23 V CA -0.279 62.048 62.300 0.044 0.000 0.861 23 V CB 1.368 33.233 31.823 0.071 0.000 0.985 23 V HN 0.977 nan 8.190 nan 0.000 0.436 24 A N 5.409 128.261 122.820 0.053 0.000 2.566 24 A HA 0.885 5.205 4.320 0.000 0.000 0.292 24 A C -0.572 177.036 177.584 0.040 0.000 1.112 24 A CA -0.897 51.162 52.037 0.037 0.000 0.707 24 A CB 1.634 20.648 19.000 0.023 0.000 1.302 24 A HN 0.617 nan 8.150 nan 0.000 0.409 25 M N 1.808 121.427 119.600 0.031 0.000 2.248 25 M HA 0.129 4.609 4.480 0.000 0.000 0.345 25 M C 0.341 176.658 176.300 0.029 0.000 1.243 25 M CA 0.265 55.582 55.300 0.029 0.000 1.090 25 M CB -0.165 32.450 32.600 0.024 0.000 1.683 25 M HN 0.485 nan 8.290 nan 0.000 0.450 26 K N 2.657 123.074 120.400 0.028 0.000 2.447 26 K HA 0.065 4.385 4.320 0.000 0.000 0.281 26 K C 0.389 177.006 176.600 0.028 0.000 1.031 26 K CA 0.099 56.402 56.287 0.026 0.000 1.019 26 K CB 0.107 32.620 32.500 0.022 0.000 0.918 26 K HN 0.841 nan 8.250 nan 0.000 0.476 27 T N -1.226 113.345 114.554 0.029 0.000 2.868 27 T HA 0.442 4.792 4.350 0.000 0.000 0.292 27 T C 1.002 175.725 174.700 0.038 0.000 1.028 27 T CA 0.178 62.298 62.100 0.033 0.000 1.059 27 T CB 1.239 70.125 68.868 0.031 0.000 0.991 27 T HN 0.723 nan 8.240 nan 0.000 0.531 28 G N 1.021 109.852 108.800 0.051 0.000 2.151 28 G HA2 -0.113 3.847 3.960 0.000 0.000 0.140 28 G HA3 -0.113 3.847 3.960 0.000 0.000 0.140 28 G C -0.048 174.895 174.900 0.072 0.000 1.020 28 G CA -0.001 45.133 45.100 0.058 0.000 0.688 28 G HN 1.235 nan 8.290 nan 0.000 0.500 29 K N -0.989 119.459 120.400 0.080 0.000 3.306 29 K HA 0.604 4.924 4.320 0.000 0.000 0.169 29 K C 0.403 177.063 176.600 0.100 0.000 1.110 29 K CA -0.983 55.358 56.287 0.090 0.000 0.783 29 K CB 0.634 33.171 32.500 0.061 0.000 0.958 29 K HN -0.020 nan 8.250 nan 0.000 0.581 30 R N 1.434 122.028 120.500 0.156 0.000 2.572 30 R HA 0.079 4.419 4.340 0.000 0.000 0.370 30 R C -0.200 176.212 176.300 0.186 0.000 1.005 30 R CA 0.362 56.523 56.100 0.102 0.000 1.146 30 R CB -0.142 30.156 30.300 -0.004 0.000 1.390 30 R HN 0.864 nan 8.270 nan 0.000 0.553 31 H N -3.175 115.924 119.070 0.049 0.000 1.892 31 H HA -0.041 4.515 4.556 0.000 0.000 0.125 31 H C 0.364 175.740 175.328 0.080 0.000 0.977 31 H CA -0.381 55.705 56.048 0.062 0.000 0.445 31 H CB -1.093 28.695 29.762 0.042 0.000 0.668 31 H HN -0.071 nan 8.280 nan 0.000 0.259 32 L N 1.088 122.372 121.223 0.101 0.000 2.141 32 L HA 0.033 4.373 4.340 0.000 0.000 0.209 32 L C 1.045 178.004 176.870 0.149 0.000 1.094 32 L CA 0.905 55.761 54.840 0.027 0.000 0.763 32 L CB -0.916 41.186 42.059 0.071 0.000 0.908 32 L HN 0.258 nan 8.230 nan 0.000 0.437 33 N N -0.548 118.254 118.700 0.170 0.000 2.265 33 N HA -0.142 4.598 4.740 0.000 0.000 0.231 33 N C 0.708 176.412 175.510 0.322 0.000 1.266 33 N CA 1.365 54.528 53.050 0.188 0.000 0.862 33 N CB 0.598 39.166 38.487 0.135 0.000 1.100 33 N HN 0.529 nan 8.380 nan 0.000 0.439 34 W N 0.194 121.499 121.300 0.008 0.000 0.486 34 W HA -0.047 4.613 4.660 0.000 0.000 0.132 34 W C -1.325 175.195 176.519 0.000 0.000 0.584 34 W CA -0.071 57.276 57.345 0.003 0.000 0.134 34 W CB -0.469 28.986 29.460 -0.007 0.000 0.616 34 W HN 0.633 nan 8.180 nan 0.000 0.299 35 Q N 1.932 121.427 119.800 -0.508 0.000 3.616 35 Q HA 0.158 4.498 4.340 0.000 0.000 0.128 35 Q C -1.771 173.958 176.000 -0.452 0.000 0.944 35 Q CA -0.081 55.285 55.803 -0.728 0.000 1.334 35 Q CB -0.388 27.570 28.738 -1.299 0.000 1.200 35 Q HN 0.256 nan 8.270 nan 0.000 0.619 36 K N 1.235 121.515 120.400 -0.200 0.000 2.557 36 K HA 0.397 4.717 4.320 0.000 0.000 0.257 36 K C -0.770 175.785 176.600 -0.076 0.000 0.933 36 K CA -0.403 55.839 56.287 -0.075 0.000 0.820 36 K CB 1.865 34.373 32.500 0.013 0.000 1.330 36 K HN 0.583 nan 8.250 nan 0.000 0.432 37 S N 0.353 116.019 115.700 -0.056 0.000 2.571 37 S HA -0.058 4.412 4.470 0.000 0.000 0.298 37 S C 1.372 175.950 174.600 -0.037 0.000 1.280 37 S CA 0.286 58.457 58.200 -0.048 0.000 1.052 37 S CB 0.681 63.863 63.200 -0.030 0.000 0.799 37 S HN 0.849 nan 8.310 nan 0.000 0.501 38 G N 2.516 111.293 108.800 -0.038 0.000 2.469 38 G HA2 -0.316 3.643 3.960 0.000 0.000 0.220 38 G HA3 -0.316 3.643 3.960 0.000 0.000 0.220 38 G C 1.207 176.096 174.900 -0.018 0.000 1.136 38 G CA 1.051 46.134 45.100 -0.028 0.000 0.759 38 G HN 0.881 nan 8.290 nan 0.000 0.562 39 K N 0.593 120.982 120.400 -0.018 0.000 2.144 39 K HA -0.218 4.102 4.320 0.000 0.000 0.209 39 K C 2.211 178.806 176.600 -0.007 0.000 1.047 39 K CA 1.912 58.192 56.287 -0.012 0.000 0.927 39 K CB -0.163 32.330 32.500 -0.013 0.000 0.716 39 K HN 0.536 nan 8.250 nan 0.000 0.454 40 E N 0.671 120.868 120.200 -0.006 0.000 2.011 40 E HA -0.120 4.230 4.350 0.000 0.000 0.191 40 E C 2.034 178.638 176.600 0.008 0.000 0.979 40 E CA 1.191 57.593 56.400 0.004 0.000 0.822 40 E CB -0.346 29.359 29.700 0.009 0.000 0.782 40 E HN 0.504 nan 8.360 nan 0.000 0.459 41 I N -0.112 120.462 120.570 0.008 0.000 2.953 41 I HA -0.202 3.968 4.170 0.000 0.000 0.271 41 I C 2.295 178.417 176.117 0.008 0.000 1.286 41 I CA 1.148 62.456 61.300 0.014 0.000 1.449 41 I CB -0.133 37.874 38.000 0.013 0.000 1.086 41 I HN 0.015 nan 8.210 nan 0.000 0.483 42 R N 1.542 122.043 120.500 0.002 0.000 2.064 42 R HA 0.022 4.362 4.340 0.000 0.000 0.221 42 R C 1.294 177.594 176.300 0.001 0.000 1.136 42 R CA 0.579 56.679 56.100 -0.000 0.000 0.980 42 R CB -0.180 30.117 30.300 -0.005 0.000 0.876 42 R HN 0.480 nan 8.270 nan 0.000 0.437 43 Q N 1.474 121.274 119.800 0.000 0.000 2.871 43 Q HA -0.023 4.317 4.340 0.000 0.000 0.218 43 Q C -0.884 175.118 176.000 0.004 0.000 1.204 43 Q CA 0.586 56.389 55.803 -0.001 0.000 0.922 43 Q CB 0.202 28.938 28.738 -0.003 0.000 1.751 43 Q HN -0.049 nan 8.270 nan 0.000 0.476 44 K N 0.495 120.899 120.400 0.007 0.000 2.920 44 K HA 0.314 4.634 4.320 0.000 0.000 0.175 44 K C -0.291 176.316 176.600 0.012 0.000 1.099 44 K CA -0.190 56.105 56.287 0.012 0.000 0.939 44 K CB 1.265 33.776 32.500 0.018 0.000 1.148 44 K HN 0.346 nan 8.250 nan 0.000 0.613 45 G N 0.259 109.065 108.800 0.010 0.000 2.938 45 G HA2 0.460 4.420 3.960 0.000 0.000 0.258 45 G HA3 0.460 4.420 3.960 0.000 0.000 0.258 45 G C -0.070 174.841 174.900 0.019 0.000 1.356 45 G CA -0.674 44.433 45.100 0.012 0.000 1.052 45 G HN 0.313 nan 8.290 nan 0.000 0.550 46 R N -0.502 120.015 120.500 0.028 0.000 3.213 46 R HA 0.523 4.863 4.340 0.000 0.000 0.188 46 R C -0.460 175.870 176.300 0.050 0.000 0.931 46 R CA 0.374 56.501 56.100 0.045 0.000 1.218 46 R CB 0.040 30.376 30.300 0.061 0.000 0.742 46 R HN 0.674 nan 8.270 nan 0.000 0.484 47 K N -1.560 118.898 120.400 0.097 0.000 3.120 47 K HA 0.101 4.421 4.320 0.000 0.000 0.337 47 K C -1.338 175.434 176.600 0.287 0.000 1.147 47 K CA -0.461 55.899 56.287 0.122 0.000 0.901 47 K CB -0.417 32.117 32.500 0.056 0.000 1.386 47 K HN 0.273 nan 8.250 nan 0.000 0.391 48 F N 0.555 120.503 119.950 -0.003 0.000 2.373 48 F HA 0.646 5.173 4.527 -0.000 0.000 0.302 48 F C 0.444 176.240 175.800 -0.007 0.000 1.247 48 F CA -0.572 57.425 58.000 -0.005 0.000 1.169 48 F CB 1.229 40.225 39.000 -0.005 0.000 1.309 48 F HN 0.366 nan 8.300 nan 0.000 0.537 49 V N 0.879 120.902 119.914 0.182 0.000 2.823 49 V HA 0.392 4.512 4.120 0.000 0.000 0.296 49 V C -1.320 174.802 176.094 0.048 0.000 1.250 49 V CA -0.899 61.452 62.300 0.085 0.000 0.939 49 V CB 1.078 32.924 31.823 0.038 0.000 1.062 49 V HN 0.530 nan 8.190 nan 0.000 0.433 50 L N 3.967 125.218 121.223 0.046 0.000 2.332 50 L HA 1.033 5.373 4.340 0.000 0.000 0.269 50 L C 1.170 178.042 176.870 0.003 0.000 1.016 50 L CA 1.099 55.953 54.840 0.023 0.000 0.809 50 L CB 1.553 43.637 42.059 0.042 0.000 1.280 50 L HN 1.948 nan 8.230 nan 0.000 0.447 51 A N 1.445 124.260 122.820 -0.007 0.000 1.345 51 A HA -0.405 3.915 4.320 0.000 0.000 0.222 51 A C 1.848 179.420 177.584 -0.020 0.000 0.343 51 A CA 2.040 54.070 52.037 -0.012 0.000 1.095 51 A CB -1.909 17.088 19.000 -0.005 0.000 1.469 51 A HN 0.754 nan 8.150 nan 0.000 0.722 52 K N 0.527 120.918 120.400 -0.016 0.000 2.160 52 K HA -0.056 4.264 4.320 0.000 0.000 0.206 52 K C -0.486 176.092 176.600 -0.035 0.000 1.047 52 K CA 2.069 58.342 56.287 -0.023 0.000 0.930 52 K CB -0.964 31.526 32.500 -0.016 0.000 0.720 52 K HN 0.746 nan 8.250 nan 0.000 0.450 53 P HA -0.135 nan 4.420 nan 0.000 0.217 53 P C 0.598 177.860 177.300 -0.064 0.000 1.150 53 P CA 1.335 64.400 63.100 -0.059 0.000 0.832 53 P CB 0.181 31.835 31.700 -0.076 0.000 0.787 54 E N 0.757 120.923 120.200 -0.057 0.000 2.038 54 E HA -0.157 4.193 4.350 0.000 0.000 0.195 54 E C 2.406 178.975 176.600 -0.051 0.000 1.000 54 E CA 1.755 58.121 56.400 -0.056 0.000 0.803 54 E CB -1.035 28.638 29.700 -0.045 0.000 0.750 54 E HN 0.173 nan 8.360 nan 0.000 0.448 55 A N 1.079 123.873 122.820 -0.043 0.000 1.859 55 A HA -0.318 4.002 4.320 0.000 0.000 0.217 55 A C 2.147 179.701 177.584 -0.051 0.000 1.198 55 A CA 1.959 53.972 52.037 -0.041 0.000 0.629 55 A CB -0.742 18.237 19.000 -0.036 0.000 0.830 55 A HN 0.187 nan 8.150 nan 0.000 0.446 56 E N -0.184 119.980 120.200 -0.059 0.000 2.068 56 E HA -0.241 4.109 4.350 0.000 0.000 0.207 56 E C 2.202 178.764 176.600 -0.063 0.000 1.032 56 E CA 2.044 58.402 56.400 -0.070 0.000 0.839 56 E CB -0.265 29.396 29.700 -0.065 0.000 0.758 56 E HN 0.583 nan 8.360 nan 0.000 0.457 57 R N -0.270 120.191 120.500 -0.065 0.000 2.127 57 R HA -0.119 4.221 4.340 0.000 0.000 0.238 57 R C 2.086 178.349 176.300 -0.062 0.000 1.134 57 R CA 1.208 57.266 56.100 -0.071 0.000 0.975 57 R CB -0.393 29.850 30.300 -0.095 0.000 0.865 57 R HN 0.274 nan 8.270 nan 0.000 0.447 58 I N 1.140 121.678 120.570 -0.052 0.000 3.010 58 I HA -0.200 3.970 4.170 0.000 0.000 0.271 58 I C 1.374 177.485 176.117 -0.011 0.000 1.293 58 I CA 1.441 62.720 61.300 -0.036 0.000 1.452 58 I CB -0.524 37.459 38.000 -0.028 0.000 1.082 58 I HN 0.109 nan 8.210 nan 0.000 0.484 59 K N -0.036 120.359 120.400 -0.009 0.000 2.361 59 K HA 0.220 4.540 4.320 0.000 0.000 0.194 59 K C 1.146 177.778 176.600 0.053 0.000 1.032 59 K CA 0.141 56.448 56.287 0.033 0.000 1.048 59 K CB 0.425 32.935 32.500 0.018 0.000 0.842 59 K HN 0.195 nan 8.250 nan 0.000 0.526 60 L N 2.219 123.455 121.223 0.020 0.000 2.984 60 L HA 0.140 4.480 4.340 0.000 0.000 0.246 60 L C 0.463 177.359 176.870 0.042 0.000 1.268 60 L CA -0.282 54.579 54.840 0.036 0.000 1.054 60 L CB -0.388 41.681 42.059 0.017 0.000 1.393 60 L HN 0.075 nan 8.230 nan 0.000 0.532 61 L N -0.623 120.625 121.223 0.041 0.000 2.035 61 L HA -0.291 4.049 4.340 0.000 0.000 0.243 61 L C 2.124 179.089 176.870 0.160 0.000 1.100 61 L CA 2.023 56.899 54.840 0.059 0.000 0.835 61 L CB -1.456 40.636 42.059 0.055 0.000 0.927 61 L HN 0.136 nan 8.230 nan 0.000 0.442 62 L N 0.081 121.388 121.223 0.140 0.000 2.046 62 L HA -0.097 4.243 4.340 0.000 0.000 0.208 62 L C 0.064 177.035 176.870 0.168 0.000 1.077 62 L CA 1.342 56.272 54.840 0.150 0.000 0.747 62 L CB -2.070 40.032 42.059 0.072 0.000 0.896 62 L HN 0.453 nan 8.230 nan 0.000 0.432 63 P HA -0.182 nan 4.420 nan 0.000 0.228 63 P C 0.047 177.471 177.300 0.208 0.000 1.151 63 P CA 0.644 63.815 63.100 0.119 0.000 0.770 63 P CB 0.057 31.806 31.700 0.082 0.000 0.786 64 Y N -0.689 119.612 120.300 0.001 0.000 3.344 64 Y HA -0.072 4.478 4.550 0.000 0.000 0.383 64 Y C 1.100 176.997 175.900 -0.005 0.000 1.088 64 Y CA 1.561 59.659 58.100 -0.003 0.000 1.269 64 Y CB -1.581 36.876 38.460 -0.004 0.000 0.992 64 Y HN 0.412 nan 8.280 nan 0.000 0.533 65 E N 0.000 120.280 120.200 0.134 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