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 3kni_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 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 K N 0.962 121.365 120.400 0.005 0.000 2.454 3 K HA -0.062 4.258 4.320 -0.000 0.000 0.261 3 K C 0.188 176.793 176.600 0.008 0.000 1.053 3 K CA 0.536 56.827 56.287 0.007 0.000 1.159 3 K CB -0.149 32.355 32.500 0.006 0.000 0.786 3 K HN 0.335 nan 8.250 nan 0.000 0.485 4 M N 3.742 123.349 119.600 0.012 0.000 2.232 4 M HA 0.055 4.535 4.480 -0.000 0.000 0.321 4 M C -0.046 176.264 176.300 0.016 0.000 1.101 4 M CA 0.783 56.091 55.300 0.014 0.000 1.181 4 M CB 0.613 33.224 32.600 0.018 0.000 1.432 4 M HN 0.450 nan 8.290 nan 0.000 0.457 5 K N 1.413 121.821 120.400 0.014 0.000 2.394 5 K HA 0.249 4.569 4.320 -0.000 0.000 0.260 5 K C -0.567 176.045 176.600 0.019 0.000 0.967 5 K CA -0.557 55.736 56.287 0.010 0.000 0.855 5 K CB 1.234 33.728 32.500 -0.009 0.000 1.101 5 K HN 0.707 nan 8.250 nan 0.000 0.433 6 T N 0.033 114.607 114.554 0.033 0.000 2.891 6 T HA -0.137 4.213 4.350 -0.000 0.000 0.296 6 T C 0.367 175.092 174.700 0.043 0.000 1.025 6 T CA -0.133 61.999 62.100 0.055 0.000 1.149 6 T CB 0.203 69.116 68.868 0.075 0.000 1.007 6 T HN 0.453 nan 8.240 nan 0.000 0.528 7 H N 2.923 121.988 119.070 -0.009 0.000 3.086 7 H HA 0.157 4.713 4.556 -0.000 0.000 0.265 7 H C 0.911 176.232 175.328 -0.012 0.000 1.092 7 H CA -0.231 55.809 56.048 -0.013 0.000 1.487 7 H CB 0.829 30.577 29.762 -0.024 0.000 1.514 7 H HN 0.707 nan 8.280 nan 0.000 0.497 8 K N 3.035 123.378 120.400 -0.094 0.000 2.360 8 K HA -0.030 4.289 4.320 -0.000 0.000 0.201 8 K C 2.068 178.723 176.600 0.093 0.000 1.046 8 K CA 0.922 57.208 56.287 -0.001 0.000 0.945 8 K CB -0.127 32.343 32.500 -0.049 0.000 0.750 8 K HN 0.809 nan 8.250 nan 0.000 0.464 9 G N -0.421 108.539 108.800 0.267 0.000 2.443 9 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 9 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 9 G C 1.387 176.411 174.900 0.206 0.000 1.131 9 G CA 0.868 46.179 45.100 0.352 0.000 0.775 9 G HN 0.386 nan 8.290 nan 0.000 0.547 10 A N 0.644 123.589 122.820 0.208 0.000 1.864 10 A HA 0.236 4.556 4.320 -0.000 0.000 0.213 10 A C 2.097 179.678 177.584 -0.005 0.000 1.266 10 A CA 1.614 53.658 52.037 0.012 0.000 0.612 10 A CB -0.547 18.412 19.000 -0.070 0.000 0.940 10 A HN 0.231 nan 8.150 nan 0.000 0.463 11 K N 0.168 120.560 120.400 -0.013 0.000 2.227 11 K HA -0.289 4.030 4.320 -0.000 0.000 0.208 11 K C 1.816 178.433 176.600 0.028 0.000 1.045 11 K CA 2.165 58.438 56.287 -0.022 0.000 0.931 11 K CB -0.197 32.340 32.500 0.062 0.000 0.721 11 K HN 0.462 nan 8.250 nan 0.000 0.469 12 K N -0.354 120.069 120.400 0.039 0.000 2.217 12 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 12 K C 1.494 178.110 176.600 0.026 0.000 1.051 12 K CA 1.340 57.650 56.287 0.039 0.000 0.952 12 K CB 0.105 32.629 32.500 0.040 0.000 0.736 12 K HN 0.326 nan 8.250 nan 0.000 0.453 13 R N -0.228 120.280 120.500 0.013 0.000 2.629 13 R HA 0.259 4.599 4.340 -0.000 0.000 0.408 13 R C -0.607 175.688 176.300 -0.008 0.000 1.057 13 R CA -0.284 55.820 56.100 0.006 0.000 1.119 13 R CB 0.790 31.094 30.300 0.006 0.000 1.403 13 R HN -0.059 nan 8.270 nan 0.000 0.576 14 V N 0.035 119.936 119.914 -0.022 0.000 3.167 14 V HA 0.419 4.539 4.120 -0.000 0.000 0.293 14 V C -1.891 174.166 176.094 -0.061 0.000 1.379 14 V CA -0.862 61.413 62.300 -0.040 0.000 1.019 14 V CB 2.695 34.480 31.823 -0.063 0.000 1.115 14 V HN 0.325 nan 8.190 nan 0.000 0.442 15 K N 3.563 123.936 120.400 -0.045 0.000 2.306 15 K HA 0.727 5.047 4.320 -0.000 0.000 0.236 15 K C -1.144 175.414 176.600 -0.069 0.000 1.013 15 K CA -0.804 55.465 56.287 -0.031 0.000 0.857 15 K CB 1.977 34.495 32.500 0.031 0.000 1.214 15 K HN 0.736 nan 8.250 nan 0.000 0.449 16 I N 2.946 123.494 120.570 -0.036 0.000 2.714 16 I HA 0.140 4.310 4.170 -0.000 0.000 0.276 16 I C -0.142 175.985 176.117 0.016 0.000 1.196 16 I CA -0.374 60.898 61.300 -0.047 0.000 1.068 16 I CB 0.834 38.780 38.000 -0.091 0.000 1.291 16 I HN 0.821 nan 8.210 nan 0.000 0.530 17 T N 2.806 117.358 114.554 -0.004 0.000 2.788 17 T HA 0.064 4.414 4.350 -0.000 0.000 0.333 17 T C 1.358 176.065 174.700 0.013 0.000 1.090 17 T CA 0.281 62.390 62.100 0.016 0.000 1.094 17 T CB 1.064 69.939 68.868 0.013 0.000 0.999 17 T HN 0.689 nan 8.240 nan 0.000 0.549 18 A N 1.377 124.211 122.820 0.024 0.000 2.121 18 A HA 0.219 4.539 4.320 -0.000 0.000 0.204 18 A C 1.871 179.461 177.584 0.010 0.000 1.365 18 A CA 0.789 52.839 52.037 0.020 0.000 1.070 18 A CB -1.226 17.788 19.000 0.023 0.000 0.756 18 A HN 0.826 nan 8.150 nan 0.000 0.521 19 S N -3.732 111.963 115.700 -0.007 0.000 2.546 19 S HA 0.421 4.891 4.470 -0.000 0.000 0.282 19 S C 1.224 175.797 174.600 -0.045 0.000 1.074 19 S CA 0.697 58.887 58.200 -0.017 0.000 1.254 19 S CB 0.714 63.911 63.200 -0.006 0.000 1.103 19 S HN 1.463 nan 8.310 nan 0.000 0.589 20 G N 1.723 110.479 108.800 -0.073 0.000 3.465 20 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.196 20 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.196 20 G C -0.514 174.282 174.900 -0.174 0.000 1.170 20 G CA -0.642 44.399 45.100 -0.099 0.000 0.887 20 G HN 0.328 nan 8.290 nan 0.000 0.444 21 K N 1.288 121.523 120.400 -0.275 0.000 2.513 21 K HA 0.291 4.611 4.320 -0.000 0.000 0.275 21 K C 0.115 176.516 176.600 -0.333 0.000 1.025 21 K CA 0.425 56.404 56.287 -0.514 0.000 1.125 21 K CB 1.026 33.037 32.500 -0.814 0.000 0.843 21 K HN 0.189 nan 8.250 nan 0.000 0.486 22 V N 3.898 123.620 119.914 -0.320 0.000 2.481 22 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 22 V C -0.142 175.873 176.094 -0.133 0.000 1.042 22 V CA -0.813 61.379 62.300 -0.181 0.000 0.928 22 V CB 1.615 33.350 31.823 -0.147 0.000 0.986 22 V HN 0.444 nan 8.190 nan 0.000 0.462 23 V N 3.928 123.810 119.914 -0.052 0.000 2.419 23 V HA 0.792 4.912 4.120 -0.000 0.000 0.287 23 V C 0.265 176.377 176.094 0.030 0.000 1.017 23 V CA -0.280 62.038 62.300 0.031 0.000 0.844 23 V CB 1.111 32.982 31.823 0.079 0.000 1.011 23 V HN 1.030 nan 8.190 nan 0.000 0.429 24 A N 5.968 128.810 122.820 0.037 0.000 2.452 24 A HA 0.992 5.312 4.320 -0.000 0.000 0.285 24 A C -0.014 177.593 177.584 0.040 0.000 1.209 24 A CA -0.802 51.250 52.037 0.026 0.000 0.940 24 A CB 0.960 19.967 19.000 0.012 0.000 1.440 24 A HN 0.605 nan 8.150 nan 0.000 0.480 25 M N 0.012 119.630 119.600 0.031 0.000 2.219 25 M HA 0.368 4.848 4.480 -0.000 0.000 0.280 25 M C 0.050 176.370 176.300 0.033 0.000 1.189 25 M CA -0.262 55.057 55.300 0.033 0.000 1.010 25 M CB 0.166 32.782 32.600 0.028 0.000 1.422 25 M HN 0.427 nan 8.290 nan 0.000 0.504 26 K N 1.368 121.787 120.400 0.031 0.000 2.143 26 K HA 0.386 4.706 4.320 -0.000 0.000 0.272 26 K C -0.193 176.426 176.600 0.031 0.000 1.001 26 K CA -0.065 56.240 56.287 0.030 0.000 0.915 26 K CB 1.038 33.553 32.500 0.026 0.000 1.047 26 K HN 0.799 nan 8.250 nan 0.000 0.458 27 T N -2.580 111.994 114.554 0.032 0.000 2.849 27 T HA 0.526 4.876 4.350 -0.000 0.000 0.276 27 T C 0.882 175.609 174.700 0.046 0.000 0.971 27 T CA -0.079 62.044 62.100 0.038 0.000 0.949 27 T CB 1.173 70.061 68.868 0.034 0.000 1.093 27 T HN 0.684 nan 8.240 nan 0.000 0.545 28 G N 0.609 109.445 108.800 0.061 0.000 2.132 28 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.228 28 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.228 28 G C -0.008 174.945 174.900 0.088 0.000 1.000 28 G CA 0.287 45.432 45.100 0.074 0.000 0.693 28 G HN 1.195 nan 8.290 nan 0.000 0.515 29 K N -1.303 119.153 120.400 0.094 0.000 3.394 29 K HA 0.574 4.894 4.320 -0.000 0.000 0.175 29 K C 0.885 177.549 176.600 0.107 0.000 1.047 29 K CA -0.912 55.434 56.287 0.098 0.000 0.814 29 K CB 0.545 33.086 32.500 0.067 0.000 0.803 29 K HN 0.002 nan 8.250 nan 0.000 0.522 30 R N 0.855 121.447 120.500 0.153 0.000 2.344 30 R HA 0.079 4.419 4.340 -0.000 0.000 0.209 30 R C 0.248 176.669 176.300 0.201 0.000 0.886 30 R CA 1.094 57.257 56.100 0.105 0.000 1.040 30 R CB 0.152 30.455 30.300 0.006 0.000 1.114 30 R HN 0.789 nan 8.270 nan 0.000 0.547 31 H N -2.520 116.575 119.070 0.042 0.000 3.619 31 H HA 0.085 4.641 4.556 -0.000 0.000 0.273 31 H C 0.733 176.105 175.328 0.074 0.000 1.111 31 H CA -0.475 55.603 56.048 0.050 0.000 1.140 31 H CB -0.478 29.299 29.762 0.025 0.000 2.400 31 H HN -0.132 nan 8.280 nan 0.000 0.847 32 L N 1.709 122.946 121.223 0.024 0.000 2.005 32 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 32 L C 0.644 177.633 176.870 0.199 0.000 1.072 32 L CA 1.195 56.042 54.840 0.011 0.000 0.744 32 L CB -1.228 40.881 42.059 0.084 0.000 0.895 32 L HN 0.358 nan 8.230 nan 0.000 0.433 33 N N -0.234 118.572 118.700 0.177 0.000 1.830 33 N HA -0.218 4.522 4.740 -0.000 0.000 0.322 33 N C 0.554 176.249 175.510 0.309 0.000 1.272 33 N CA 1.221 54.377 53.050 0.177 0.000 0.789 33 N CB 0.021 38.584 38.487 0.127 0.000 1.014 33 N HN 0.684 nan 8.380 nan 0.000 0.502 34 W N 2.286 123.578 121.300 -0.012 0.000 1.454 34 W HA -0.069 4.591 4.660 0.000 0.000 0.139 34 W C -1.167 175.345 176.519 -0.012 0.000 0.601 34 W CA -0.081 57.256 57.345 -0.013 0.000 0.680 34 W CB -0.079 29.366 29.460 -0.024 0.000 0.548 34 W HN 0.523 nan 8.180 nan 0.000 0.538 35 Q N 2.986 122.006 119.800 -1.299 0.000 3.412 35 Q HA 0.451 4.791 4.340 -0.000 0.000 0.219 35 Q C -1.522 174.036 176.000 -0.738 0.000 0.913 35 Q CA -0.439 54.520 55.803 -1.407 0.000 0.722 35 Q CB 0.784 28.177 28.738 -2.243 0.000 1.385 35 Q HN 0.152 nan 8.270 nan 0.000 0.461 36 K N 1.403 121.592 120.400 -0.352 0.000 2.553 36 K HA 0.334 4.654 4.320 -0.000 0.000 0.250 36 K C -0.688 175.839 176.600 -0.121 0.000 0.953 36 K CA -0.767 55.419 56.287 -0.168 0.000 0.800 36 K CB 2.003 34.473 32.500 -0.051 0.000 1.243 36 K HN 0.662 nan 8.250 nan 0.000 0.435 37 S N 0.586 116.229 115.700 -0.095 0.000 2.558 37 S HA -0.026 4.444 4.470 -0.000 0.000 0.287 37 S C 1.356 175.926 174.600 -0.049 0.000 1.321 37 S CA 0.325 58.483 58.200 -0.070 0.000 1.048 37 S CB 0.876 64.046 63.200 -0.051 0.000 0.844 37 S HN 0.819 nan 8.310 nan 0.000 0.512 38 G N 1.810 110.584 108.800 -0.043 0.000 2.432 38 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 38 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 38 G C 1.211 176.099 174.900 -0.021 0.000 1.135 38 G CA 0.866 45.949 45.100 -0.029 0.000 0.767 38 G HN 0.848 nan 8.290 nan 0.000 0.550 39 K N 0.146 120.532 120.400 -0.023 0.000 2.228 39 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 39 K C 2.121 178.714 176.600 -0.012 0.000 1.045 39 K CA 1.329 57.606 56.287 -0.017 0.000 0.931 39 K CB -0.017 32.471 32.500 -0.020 0.000 0.727 39 K HN 0.365 nan 8.250 nan 0.000 0.458 40 E N 0.380 120.572 120.200 -0.013 0.000 2.016 40 E HA -0.118 4.232 4.350 -0.000 0.000 0.200 40 E C 2.030 178.632 176.600 0.004 0.000 0.949 40 E CA 1.119 57.517 56.400 -0.003 0.000 0.879 40 E CB -0.363 29.335 29.700 -0.003 0.000 0.846 40 E HN 0.191 nan 8.360 nan 0.000 0.507 41 I N 1.211 121.784 120.570 0.006 0.000 2.267 41 I HA -0.429 3.741 4.170 -0.000 0.000 0.239 41 I C 2.818 178.941 176.117 0.010 0.000 0.984 41 I CA 2.050 63.358 61.300 0.013 0.000 1.272 41 I CB -0.677 37.328 38.000 0.009 0.000 0.976 41 I HN 0.194 nan 8.210 nan 0.000 0.407 42 R N 1.110 121.612 120.500 0.003 0.000 2.127 42 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 42 R C 1.479 177.781 176.300 0.003 0.000 1.134 42 R CA 1.337 57.439 56.100 0.002 0.000 0.975 42 R CB -0.161 30.137 30.300 -0.003 0.000 0.865 42 R HN 0.529 nan 8.270 nan 0.000 0.447 43 Q N 0.973 120.774 119.800 0.002 0.000 2.380 43 Q HA 0.007 4.347 4.340 -0.000 0.000 0.254 43 Q C -0.700 175.304 176.000 0.007 0.000 0.927 43 Q CA 0.449 56.253 55.803 0.001 0.000 0.950 43 Q CB 0.390 29.127 28.738 -0.002 0.000 1.206 43 Q HN -0.059 nan 8.270 nan 0.000 0.414 44 K N 0.206 120.613 120.400 0.011 0.000 2.679 44 K HA 0.311 4.631 4.320 -0.000 0.000 0.188 44 K C -0.102 176.509 176.600 0.017 0.000 1.055 44 K CA -0.188 56.109 56.287 0.017 0.000 1.006 44 K CB 1.190 33.704 32.500 0.023 0.000 1.317 44 K HN 0.256 nan 8.250 nan 0.000 0.584 45 G N 0.431 109.241 108.800 0.016 0.000 3.039 45 G HA2 0.463 4.423 3.960 -0.000 0.000 0.159 45 G HA3 0.463 4.423 3.960 -0.000 0.000 0.159 45 G C -0.677 174.239 174.900 0.026 0.000 1.284 45 G CA -0.661 44.450 45.100 0.018 0.000 0.996 45 G HN 0.323 nan 8.290 nan 0.000 0.592 46 R N -0.355 120.165 120.500 0.033 0.000 2.643 46 R HA 0.558 4.898 4.340 -0.000 0.000 0.272 46 R C -0.297 176.038 176.300 0.058 0.000 0.995 46 R CA -0.603 55.528 56.100 0.051 0.000 1.032 46 R CB 1.640 31.981 30.300 0.069 0.000 1.126 46 R HN 0.662 nan 8.270 nan 0.000 0.505 47 K N 0.326 120.778 120.400 0.087 0.000 2.433 47 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 47 K C -0.980 175.768 176.600 0.246 0.000 1.015 47 K CA -0.814 55.535 56.287 0.103 0.000 0.860 47 K CB 1.292 33.833 32.500 0.068 0.000 1.359 47 K HN 0.274 nan 8.250 nan 0.000 0.452 48 F N 0.178 120.126 119.950 -0.003 0.000 2.213 48 F HA 0.511 5.038 4.527 -0.000 0.000 0.297 48 F C 0.266 176.061 175.800 -0.008 0.000 1.094 48 F CA -0.777 57.220 58.000 -0.005 0.000 1.121 48 F CB 1.720 40.718 39.000 -0.004 0.000 1.622 48 F HN 0.400 nan 8.300 nan 0.000 0.521 49 V N 0.422 120.449 119.914 0.188 0.000 3.147 49 V HA 0.678 4.798 4.120 -0.000 0.000 0.299 49 V C -2.050 174.068 176.094 0.040 0.000 1.302 49 V CA -0.932 61.414 62.300 0.076 0.000 1.015 49 V CB 1.681 33.511 31.823 0.012 0.000 1.086 49 V HN 0.528 nan 8.190 nan 0.000 0.437 50 L N 3.175 124.418 121.223 0.034 0.000 2.493 50 L HA 1.023 5.363 4.340 -0.000 0.000 0.265 50 L C 0.325 177.196 176.870 0.001 0.000 0.954 50 L CA 0.939 55.788 54.840 0.015 0.000 0.844 50 L CB 1.296 43.388 42.059 0.055 0.000 1.302 50 L HN 2.615 nan 8.230 nan 0.000 0.405 51 A N 3.837 126.649 122.820 -0.015 0.000 1.252 51 A HA -0.290 4.030 4.320 -0.000 0.000 0.267 51 A C 1.494 179.062 177.584 -0.026 0.000 1.695 51 A CA 1.050 53.078 52.037 -0.015 0.000 1.094 51 A CB -1.710 17.287 19.000 -0.006 0.000 1.471 51 A HN 0.692 nan 8.150 nan 0.000 0.723 52 K N 1.109 121.494 120.400 -0.024 0.000 2.286 52 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 52 K C -0.794 175.777 176.600 -0.050 0.000 1.045 52 K CA 2.113 58.379 56.287 -0.034 0.000 0.935 52 K CB -0.583 31.900 32.500 -0.028 0.000 0.737 52 K HN 0.712 nan 8.250 nan 0.000 0.460 53 P HA -0.104 nan 4.420 nan 0.000 0.217 53 P C 0.678 177.934 177.300 -0.074 0.000 1.154 53 P CA 1.130 64.184 63.100 -0.077 0.000 0.841 53 P CB 0.198 31.841 31.700 -0.095 0.000 0.788 54 E N 0.357 120.521 120.200 -0.061 0.000 2.086 54 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 54 E C 2.223 178.793 176.600 -0.050 0.000 1.012 54 E CA 1.819 58.188 56.400 -0.052 0.000 0.812 54 E CB -0.567 29.110 29.700 -0.038 0.000 0.743 54 E HN 0.185 nan 8.360 nan 0.000 0.453 55 A N 0.947 123.737 122.820 -0.050 0.000 1.832 55 A HA -0.247 4.073 4.320 -0.000 0.000 0.214 55 A C 2.074 179.617 177.584 -0.069 0.000 1.200 55 A CA 1.689 53.695 52.037 -0.052 0.000 0.610 55 A CB -0.699 18.271 19.000 -0.050 0.000 0.842 55 A HN 0.179 nan 8.150 nan 0.000 0.444 56 E N -0.296 119.854 120.200 -0.084 0.000 2.208 56 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 56 E C 2.118 178.652 176.600 -0.110 0.000 1.014 56 E CA 1.671 58.006 56.400 -0.108 0.000 0.819 56 E CB -0.186 29.451 29.700 -0.105 0.000 0.735 56 E HN 0.543 nan 8.360 nan 0.000 0.469 57 R N -0.663 119.780 120.500 -0.095 0.000 2.153 57 R HA 0.049 4.389 4.340 -0.000 0.000 0.218 57 R C 2.217 178.474 176.300 -0.071 0.000 1.072 57 R CA 1.018 57.061 56.100 -0.095 0.000 0.990 57 R CB -0.066 30.185 30.300 -0.081 0.000 0.889 57 R HN 0.309 nan 8.270 nan 0.000 0.452 58 I N 0.600 121.138 120.570 -0.053 0.000 2.353 58 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 58 I C 1.698 177.803 176.117 -0.020 0.000 1.119 58 I CA 1.187 62.469 61.300 -0.030 0.000 1.417 58 I CB -0.145 37.842 38.000 -0.022 0.000 1.078 58 I HN 0.038 nan 8.210 nan 0.000 0.421 59 K N 0.968 121.350 120.400 -0.030 0.000 2.360 59 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 59 K C 0.825 177.432 176.600 0.012 0.000 1.046 59 K CA 0.820 57.113 56.287 0.009 0.000 0.945 59 K CB 0.002 32.497 32.500 -0.009 0.000 0.750 59 K HN 0.344 nan 8.250 nan 0.000 0.464 60 L N 2.523 123.718 121.223 -0.048 0.000 2.956 60 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 60 L C 0.355 177.217 176.870 -0.014 0.000 1.291 60 L CA -0.580 54.209 54.840 -0.085 0.000 1.122 60 L CB -0.124 41.761 42.059 -0.289 0.000 1.461 60 L HN 0.024 nan 8.230 nan 0.000 0.470 61 L N -0.743 120.495 121.223 0.025 0.000 1.829 61 L HA -0.061 4.279 4.340 -0.000 0.000 0.232 61 L C 2.021 178.935 176.870 0.073 0.000 1.087 61 L CA 0.891 55.755 54.840 0.040 0.000 0.988 61 L CB -1.216 40.863 42.059 0.032 0.000 0.943 61 L HN 0.074 nan 8.230 nan 0.000 0.499 62 L N 0.078 121.340 121.223 0.064 0.000 2.125 62 L HA -0.215 4.125 4.340 -0.000 0.000 0.234 62 L C -1.048 175.877 176.870 0.092 0.000 1.110 62 L CA 1.758 56.637 54.840 0.064 0.000 0.832 62 L CB -2.300 39.789 42.059 0.050 0.000 0.922 62 L HN 0.565 nan 8.230 nan 0.000 0.449 63 P HA 0.153 nan 4.420 nan 0.000 0.279 63 P C -0.751 176.763 177.300 0.357 0.000 1.276 63 P CA -0.319 62.896 63.100 0.192 0.000 0.801 63 P CB 0.702 32.563 31.700 0.268 0.000 1.127 64 Y N -4.132 116.168 120.300 -0.001 0.000 2.502 64 Y HA 0.069 4.619 4.550 -0.000 0.000 0.293 64 Y C 0.788 176.684 175.900 -0.006 0.000 1.693 64 Y CA 1.431 59.529 58.100 -0.004 0.000 1.424 64 Y CB -2.079 36.378 38.460 -0.005 0.000 2.066 64 Y HN 0.898 nan 8.280 nan 0.000 0.254 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