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 2wdi_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 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.104 63.100 0.006 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N 2.428 122.833 120.400 0.009 0.000 2.811 3 K HA -0.155 4.165 4.320 -0.000 0.000 0.291 3 K C 0.046 176.654 176.600 0.013 0.000 0.979 3 K CA 0.630 56.923 56.287 0.011 0.000 1.044 3 K CB -0.259 32.247 32.500 0.010 0.000 1.159 3 K HN 0.424 nan 8.250 nan 0.000 0.453 4 M N 3.980 123.590 119.600 0.017 0.000 2.252 4 M HA -0.013 4.467 4.480 -0.000 0.000 0.329 4 M C 0.479 176.794 176.300 0.024 0.000 1.101 4 M CA 0.967 56.279 55.300 0.021 0.000 1.117 4 M CB 0.444 33.059 32.600 0.025 0.000 1.563 4 M HN 0.366 nan 8.290 nan 0.000 0.445 5 K N 1.451 121.865 120.400 0.024 0.000 2.172 5 K HA 0.250 4.570 4.320 -0.000 0.000 0.276 5 K C -0.000 176.624 176.600 0.040 0.000 1.013 5 K CA -0.510 55.791 56.287 0.023 0.000 0.913 5 K CB 0.988 33.492 32.500 0.007 0.000 1.055 5 K HN 0.656 nan 8.250 nan 0.000 0.461 6 T N -0.106 114.477 114.554 0.048 0.000 2.799 6 T HA -0.039 4.311 4.350 -0.000 0.000 0.296 6 T C 0.373 175.119 174.700 0.078 0.000 0.947 6 T CA -0.560 61.587 62.100 0.077 0.000 1.141 6 T CB 0.298 69.223 68.868 0.095 0.000 0.891 6 T HN 0.490 nan 8.240 nan 0.000 0.533 7 H N 3.487 122.562 119.070 0.009 0.000 3.412 7 H HA 0.084 4.640 4.556 -0.000 0.000 0.240 7 H C 0.828 176.158 175.328 0.003 0.000 1.213 7 H CA 0.031 56.079 56.048 0.001 0.000 1.497 7 H CB 0.438 30.193 29.762 -0.012 0.000 1.619 7 H HN 0.679 nan 8.280 nan 0.000 0.508 8 K N 3.055 123.401 120.400 -0.089 0.000 2.209 8 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 8 K C 2.193 178.815 176.600 0.038 0.000 1.048 8 K CA 1.047 57.328 56.287 -0.011 0.000 0.940 8 K CB -0.218 32.255 32.500 -0.044 0.000 0.729 8 K HN 0.771 nan 8.250 nan 0.000 0.451 9 G N -0.238 108.545 108.800 -0.027 0.000 2.422 9 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 9 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 9 G C 1.512 176.578 174.900 0.277 0.000 1.140 9 G CA 0.885 46.085 45.100 0.168 0.000 0.775 9 G HN 0.376 nan 8.290 nan 0.000 0.545 10 A N 0.840 123.922 122.820 0.437 0.000 1.843 10 A HA 0.126 4.446 4.320 -0.000 0.000 0.213 10 A C 2.168 179.772 177.584 0.034 0.000 1.202 10 A CA 1.878 53.962 52.037 0.079 0.000 0.607 10 A CB -0.516 18.422 19.000 -0.103 0.000 0.847 10 A HN 0.311 nan 8.150 nan 0.000 0.445 11 K N 0.344 120.774 120.400 0.049 0.000 2.107 11 K HA -0.249 4.071 4.320 -0.000 0.000 0.211 11 K C 1.643 178.275 176.600 0.053 0.000 1.049 11 K CA 2.034 58.329 56.287 0.014 0.000 0.927 11 K CB -0.232 32.334 32.500 0.110 0.000 0.714 11 K HN 0.444 nan 8.250 nan 0.000 0.452 12 K N 0.026 120.466 120.400 0.066 0.000 2.515 12 K HA -0.125 4.195 4.320 -0.000 0.000 0.196 12 K C 1.192 177.817 176.600 0.042 0.000 1.038 12 K CA 1.135 57.456 56.287 0.057 0.000 0.967 12 K CB 0.009 32.539 32.500 0.050 0.000 0.780 12 K HN 0.379 nan 8.250 nan 0.000 0.483 13 R N -0.664 119.853 120.500 0.028 0.000 2.582 13 R HA 0.242 4.582 4.340 -0.000 0.000 0.453 13 R C -0.916 175.385 176.300 0.001 0.000 0.969 13 R CA -0.334 55.777 56.100 0.018 0.000 1.113 13 R CB 0.704 31.015 30.300 0.019 0.000 1.507 13 R HN -0.072 nan 8.270 nan 0.000 0.587 14 V N 0.898 120.803 119.914 -0.015 0.000 2.851 14 V HA 0.317 4.437 4.120 -0.000 0.000 0.290 14 V C -1.742 174.315 176.094 -0.062 0.000 1.330 14 V CA -0.736 61.543 62.300 -0.035 0.000 0.944 14 V CB 2.318 34.103 31.823 -0.064 0.000 1.090 14 V HN 0.363 nan 8.190 nan 0.000 0.436 15 K N 6.005 126.396 120.400 -0.014 0.000 2.164 15 K HA 0.670 4.990 4.320 -0.000 0.000 0.258 15 K C -0.950 175.648 176.600 -0.004 0.000 0.951 15 K CA -0.714 55.582 56.287 0.014 0.000 0.844 15 K CB 1.926 34.480 32.500 0.090 0.000 1.099 15 K HN 0.767 nan 8.250 nan 0.000 0.435 16 I N 3.329 123.897 120.570 -0.004 0.000 2.392 16 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 16 I C 0.202 176.371 176.117 0.086 0.000 0.985 16 I CA -0.220 61.085 61.300 0.009 0.000 1.221 16 I CB 1.633 39.612 38.000 -0.035 0.000 1.366 16 I HN 0.910 nan 8.210 nan 0.000 0.467 17 T N 3.354 117.944 114.554 0.060 0.000 2.902 17 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 17 T C 1.113 175.845 174.700 0.055 0.000 1.048 17 T CA 0.027 62.169 62.100 0.070 0.000 0.941 17 T CB 1.145 70.058 68.868 0.074 0.000 1.432 17 T HN 0.676 nan 8.240 nan 0.000 0.586 18 A N 0.299 123.148 122.820 0.047 0.000 1.897 18 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 18 A C 2.480 180.075 177.584 0.018 0.000 1.181 18 A CA 1.487 53.544 52.037 0.034 0.000 0.620 18 A CB -1.311 17.709 19.000 0.033 0.000 0.821 18 A HN 0.736 nan 8.150 nan 0.000 0.443 19 S N -1.395 114.311 115.700 0.009 0.000 2.555 19 S HA 0.291 4.761 4.470 -0.000 0.000 0.230 19 S C 1.374 175.952 174.600 -0.035 0.000 0.978 19 S CA 0.942 59.133 58.200 -0.015 0.000 0.934 19 S CB -0.132 63.052 63.200 -0.027 0.000 0.766 19 S HN 1.644 nan 8.310 nan 0.000 0.533 20 G N 1.529 110.314 108.800 -0.025 0.000 2.132 20 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 20 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 20 G C -0.173 174.682 174.900 -0.074 0.000 0.989 20 G CA -0.268 44.811 45.100 -0.034 0.000 0.676 20 G HN 0.457 nan 8.290 nan 0.000 0.522 21 K N -0.229 120.115 120.400 -0.094 0.000 2.154 21 K HA 0.597 4.917 4.320 -0.000 0.000 0.264 21 K C 0.189 176.745 176.600 -0.073 0.000 1.008 21 K CA -0.632 55.552 56.287 -0.171 0.000 0.937 21 K CB 2.061 34.391 32.500 -0.285 0.000 1.002 21 K HN 0.035 nan 8.250 nan 0.000 0.469 22 V N 2.730 122.601 119.914 -0.072 0.000 2.398 22 V HA 0.261 4.381 4.120 -0.000 0.000 0.286 22 V C -0.419 175.713 176.094 0.064 0.000 1.026 22 V CA -0.855 61.434 62.300 -0.017 0.000 0.868 22 V CB 1.492 33.288 31.823 -0.044 0.000 0.982 22 V HN 0.430 nan 8.190 nan 0.000 0.443 23 V N 3.935 123.892 119.914 0.072 0.000 2.540 23 V HA 0.935 5.055 4.120 -0.000 0.000 0.302 23 V C 0.234 176.361 176.094 0.055 0.000 1.035 23 V CA -0.283 62.081 62.300 0.105 0.000 0.873 23 V CB 1.442 33.336 31.823 0.118 0.000 0.992 23 V HN 1.049 nan 8.190 nan 0.000 0.428 24 A N 4.992 127.842 122.820 0.051 0.000 2.530 24 A HA 0.953 5.273 4.320 -0.000 0.000 0.288 24 A C -0.431 177.169 177.584 0.026 0.000 1.172 24 A CA -0.867 51.187 52.037 0.029 0.000 0.733 24 A CB 1.581 20.592 19.000 0.019 0.000 1.320 24 A HN 0.599 nan 8.150 nan 0.000 0.419 25 M N 0.377 119.989 119.600 0.021 0.000 1.878 25 M HA 0.311 4.791 4.480 -0.000 0.000 0.236 25 M C 0.052 176.361 176.300 0.016 0.000 1.315 25 M CA 0.207 55.518 55.300 0.018 0.000 0.986 25 M CB -0.173 32.438 32.600 0.019 0.000 1.324 25 M HN 0.450 nan 8.290 nan 0.000 0.474 26 K N 1.657 122.065 120.400 0.014 0.000 2.240 26 K HA 0.294 4.614 4.320 -0.000 0.000 0.271 26 K C -0.551 176.061 176.600 0.019 0.000 1.018 26 K CA -0.204 56.091 56.287 0.013 0.000 0.874 26 K CB 0.735 33.239 32.500 0.006 0.000 1.098 26 K HN 0.808 nan 8.250 nan 0.000 0.458 27 T N -1.326 113.241 114.554 0.021 0.000 2.918 27 T HA 0.476 4.826 4.350 -0.000 0.000 0.302 27 T C 0.993 175.711 174.700 0.030 0.000 1.045 27 T CA 0.287 62.404 62.100 0.028 0.000 1.114 27 T CB 1.135 70.019 68.868 0.027 0.000 0.965 27 T HN 0.723 nan 8.240 nan 0.000 0.540 28 G N 2.041 110.866 108.800 0.041 0.000 2.273 28 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.162 28 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.162 28 G C 0.170 175.096 174.900 0.044 0.000 1.006 28 G CA -0.005 45.119 45.100 0.039 0.000 0.704 28 G HN 1.124 nan 8.290 nan 0.000 0.487 29 K N -0.566 119.867 120.400 0.056 0.000 2.761 29 K HA 0.451 4.771 4.320 -0.000 0.000 0.196 29 K C 1.224 177.875 176.600 0.084 0.000 1.134 29 K CA -0.739 55.584 56.287 0.059 0.000 1.082 29 K CB 0.339 32.862 32.500 0.039 0.000 0.768 29 K HN -0.006 nan 8.250 nan 0.000 0.475 30 R N 1.105 121.678 120.500 0.122 0.000 2.240 30 R HA 0.006 4.346 4.340 -0.000 0.000 0.203 30 R C 0.765 177.192 176.300 0.212 0.000 1.011 30 R CA 1.278 57.454 56.100 0.127 0.000 1.007 30 R CB -0.108 30.245 30.300 0.087 0.000 0.911 30 R HN 0.719 nan 8.270 nan 0.000 0.468 31 H N -3.323 115.769 119.070 0.036 0.000 3.652 31 H HA 0.055 4.611 4.556 -0.000 0.000 0.262 31 H C 1.091 176.456 175.328 0.062 0.000 1.104 31 H CA -0.353 55.722 56.048 0.045 0.000 1.182 31 H CB -0.312 29.469 29.762 0.032 0.000 1.756 31 H HN -0.119 nan 8.280 nan 0.000 0.867 32 L N 1.844 122.975 121.223 -0.153 0.000 2.043 32 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 32 L C 0.500 177.361 176.870 -0.015 0.000 1.075 32 L CA 1.318 56.060 54.840 -0.163 0.000 0.752 32 L CB -1.333 40.708 42.059 -0.029 0.000 0.891 32 L HN 0.305 nan 8.230 nan 0.000 0.432 33 N N -1.142 117.584 118.700 0.043 0.000 2.181 33 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 33 N C 0.563 176.199 175.510 0.211 0.000 1.234 33 N CA 1.118 54.224 53.050 0.094 0.000 0.835 33 N CB 0.120 38.649 38.487 0.069 0.000 1.082 33 N HN 0.518 nan 8.380 nan 0.000 0.460 34 W N 0.692 121.974 121.300 -0.031 0.000 0.954 34 W HA -0.008 4.652 4.660 0.000 0.000 0.137 34 W C -1.535 174.972 176.519 -0.019 0.000 0.596 34 W CA -0.045 57.285 57.345 -0.025 0.000 0.452 34 W CB 0.183 29.621 29.460 -0.036 0.000 0.579 34 W HN 0.563 nan 8.180 nan 0.000 0.418 35 Q N 2.415 121.875 119.800 -0.567 0.000 2.869 35 Q HA 0.295 4.635 4.340 -0.000 0.000 0.213 35 Q C -1.782 173.964 176.000 -0.422 0.000 0.762 35 Q CA -0.236 55.071 55.803 -0.828 0.000 1.065 35 Q CB 0.381 28.096 28.738 -1.705 0.000 1.594 35 Q HN 0.147 nan 8.270 nan 0.000 0.503 36 K N 1.076 121.345 120.400 -0.219 0.000 2.498 36 K HA 0.500 4.820 4.320 -0.000 0.000 0.254 36 K C -0.481 176.057 176.600 -0.104 0.000 0.933 36 K CA -0.783 55.440 56.287 -0.107 0.000 0.806 36 K CB 1.986 34.464 32.500 -0.037 0.000 1.301 36 K HN 0.619 nan 8.250 nan 0.000 0.432 37 S N 0.060 115.713 115.700 -0.078 0.000 2.560 37 S HA -0.023 4.447 4.470 -0.000 0.000 0.276 37 S C 1.396 175.964 174.600 -0.055 0.000 1.350 37 S CA 0.049 58.209 58.200 -0.067 0.000 1.024 37 S CB 0.671 63.843 63.200 -0.047 0.000 0.864 37 S HN 0.860 nan 8.310 nan 0.000 0.536 38 G N 1.064 109.834 108.800 -0.051 0.000 2.450 38 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 38 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 38 G C 1.228 176.110 174.900 -0.031 0.000 1.130 38 G CA 1.005 46.081 45.100 -0.040 0.000 0.760 38 G HN 0.837 nan 8.290 nan 0.000 0.557 39 K N 0.196 120.578 120.400 -0.030 0.000 2.113 39 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 39 K C 2.248 178.835 176.600 -0.020 0.000 1.047 39 K CA 1.405 57.678 56.287 -0.024 0.000 0.928 39 K CB -0.062 32.425 32.500 -0.023 0.000 0.716 39 K HN 0.259 nan 8.250 nan 0.000 0.446 40 E N 0.942 121.129 120.200 -0.022 0.000 1.998 40 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 40 E C 2.169 178.762 176.600 -0.011 0.000 0.994 40 E CA 1.602 57.993 56.400 -0.014 0.000 0.835 40 E CB -0.531 29.160 29.700 -0.015 0.000 0.786 40 E HN 0.376 nan 8.360 nan 0.000 0.467 41 I N 0.958 121.521 120.570 -0.013 0.000 2.113 41 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 41 I C 2.891 179.003 176.117 -0.007 0.000 1.057 41 I CA 1.874 63.170 61.300 -0.007 0.000 1.314 41 I CB -0.708 37.286 38.000 -0.011 0.000 1.022 41 I HN 0.090 nan 8.210 nan 0.000 0.408 42 R N 1.533 122.025 120.500 -0.013 0.000 2.094 42 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 42 R C 1.618 177.911 176.300 -0.013 0.000 1.137 42 R CA 1.786 57.878 56.100 -0.013 0.000 0.943 42 R CB -0.331 29.959 30.300 -0.017 0.000 0.850 42 R HN 0.496 nan 8.270 nan 0.000 0.433 43 Q N 0.831 120.623 119.800 -0.014 0.000 2.383 43 Q HA -0.023 4.317 4.340 -0.000 0.000 0.210 43 Q C -0.688 175.305 176.000 -0.012 0.000 0.891 43 Q CA 0.496 56.290 55.803 -0.015 0.000 0.985 43 Q CB 0.223 28.952 28.738 -0.016 0.000 1.409 43 Q HN -0.001 nan 8.270 nan 0.000 0.391 44 K N 0.186 120.581 120.400 -0.009 0.000 2.842 44 K HA 0.281 4.601 4.320 -0.000 0.000 0.176 44 K C -0.089 176.508 176.600 -0.005 0.000 1.080 44 K CA -0.200 56.085 56.287 -0.004 0.000 0.954 44 K CB 1.090 33.593 32.500 0.004 0.000 1.203 44 K HN 0.294 nan 8.250 nan 0.000 0.611 45 G N 0.319 109.111 108.800 -0.013 0.000 2.945 45 G HA2 0.379 4.339 3.960 -0.000 0.000 0.156 45 G HA3 0.379 4.339 3.960 -0.000 0.000 0.156 45 G C 0.034 174.927 174.900 -0.012 0.000 1.375 45 G CA -0.356 44.736 45.100 -0.014 0.000 1.039 45 G HN 0.323 nan 8.290 nan 0.000 0.586 46 R N -0.606 119.883 120.500 -0.018 0.000 2.465 46 R HA 0.642 4.982 4.340 -0.000 0.000 0.198 46 R C -0.357 175.926 176.300 -0.027 0.000 1.188 46 R CA -0.076 56.019 56.100 -0.009 0.000 1.080 46 R CB 0.383 30.684 30.300 0.003 0.000 1.862 46 R HN 0.729 nan 8.270 nan 0.000 0.517 47 K N -1.334 119.056 120.400 -0.016 0.000 3.423 47 K HA 0.069 4.389 4.320 -0.000 0.000 0.374 47 K C -1.417 175.259 176.600 0.127 0.000 1.110 47 K CA -0.685 55.580 56.287 -0.037 0.000 0.868 47 K CB -0.077 32.412 32.500 -0.019 0.000 1.445 47 K HN 0.257 nan 8.250 nan 0.000 0.454 48 F N 0.364 120.312 119.950 -0.004 0.000 2.291 48 F HA 0.715 5.242 4.527 -0.000 0.000 0.305 48 F C 0.351 176.146 175.800 -0.010 0.000 1.171 48 F CA -0.529 57.467 58.000 -0.006 0.000 1.090 48 F CB 1.767 40.764 39.000 -0.005 0.000 1.436 48 F HN 0.422 nan 8.300 nan 0.000 0.509 49 V N 0.364 120.389 119.914 0.185 0.000 3.108 49 V HA 0.540 4.660 4.120 -0.000 0.000 0.287 49 V C -1.837 174.265 176.094 0.013 0.000 1.436 49 V CA -0.939 61.405 62.300 0.074 0.000 1.001 49 V CB 1.369 33.213 31.823 0.035 0.000 1.141 49 V HN 0.560 nan 8.190 nan 0.000 0.443 50 L N 2.803 124.028 121.223 0.002 0.000 2.393 50 L HA 1.046 5.386 4.340 -0.000 0.000 0.260 50 L C 0.752 177.607 176.870 -0.025 0.000 1.002 50 L CA 0.861 55.684 54.840 -0.029 0.000 0.818 50 L CB 1.657 43.704 42.059 -0.021 0.000 1.369 50 L HN 2.528 nan 8.230 nan 0.000 0.412 51 A N 2.259 125.059 122.820 -0.035 0.000 1.344 51 A HA -0.366 3.954 4.320 -0.000 0.000 0.222 51 A C 1.709 179.275 177.584 -0.031 0.000 0.391 51 A CA 1.880 53.900 52.037 -0.028 0.000 1.096 51 A CB -1.876 17.113 19.000 -0.018 0.000 1.468 51 A HN 0.752 nan 8.150 nan 0.000 0.722 52 K N 0.471 120.854 120.400 -0.027 0.000 2.097 52 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 52 K C -0.585 175.989 176.600 -0.044 0.000 1.049 52 K CA 1.991 58.259 56.287 -0.032 0.000 0.933 52 K CB -0.797 31.688 32.500 -0.025 0.000 0.717 52 K HN 0.726 nan 8.250 nan 0.000 0.442 53 P HA -0.076 nan 4.420 nan 0.000 0.222 53 P C 0.360 177.623 177.300 -0.062 0.000 1.153 53 P CA 1.061 64.126 63.100 -0.058 0.000 0.798 53 P CB 0.252 31.917 31.700 -0.058 0.000 0.796 54 E N 0.117 120.284 120.200 -0.055 0.000 2.265 54 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 54 E C 2.063 178.635 176.600 -0.047 0.000 0.996 54 E CA 1.295 57.665 56.400 -0.050 0.000 0.832 54 E CB -0.346 29.328 29.700 -0.043 0.000 0.756 54 E HN 0.273 nan 8.360 nan 0.000 0.491 55 A N 0.416 123.206 122.820 -0.050 0.000 1.901 55 A HA -0.044 4.276 4.320 -0.000 0.000 0.210 55 A C 1.980 179.522 177.584 -0.071 0.000 1.208 55 A CA 0.627 52.632 52.037 -0.053 0.000 0.644 55 A CB -0.209 18.761 19.000 -0.050 0.000 0.863 55 A HN 0.067 nan 8.150 nan 0.000 0.454 56 E N 0.614 120.764 120.200 -0.083 0.000 2.108 56 E HA -0.239 4.111 4.350 -0.000 0.000 0.203 56 E C 2.123 178.658 176.600 -0.109 0.000 1.022 56 E CA 1.918 58.252 56.400 -0.109 0.000 0.823 56 E CB -0.263 29.376 29.700 -0.101 0.000 0.744 56 E HN 0.569 nan 8.360 nan 0.000 0.456 57 R N -0.374 120.074 120.500 -0.087 0.000 2.073 57 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 57 R C 2.281 178.549 176.300 -0.053 0.000 1.134 57 R CA 1.351 57.405 56.100 -0.076 0.000 0.952 57 R CB -0.399 29.867 30.300 -0.057 0.000 0.850 57 R HN 0.250 nan 8.270 nan 0.000 0.433 58 I N 1.556 122.099 120.570 -0.044 0.000 2.597 58 I HA -0.282 3.888 4.170 -0.000 0.000 0.262 58 I C 1.593 177.698 176.117 -0.020 0.000 1.194 58 I CA 1.599 62.884 61.300 -0.026 0.000 1.437 58 I CB -0.588 37.397 38.000 -0.025 0.000 1.096 58 I HN 0.232 nan 8.210 nan 0.000 0.451 59 K N 0.160 120.537 120.400 -0.039 0.000 2.352 59 K HA 0.169 4.489 4.320 -0.000 0.000 0.194 59 K C 0.828 177.434 176.600 0.010 0.000 1.038 59 K CA 0.237 56.514 56.287 -0.017 0.000 1.023 59 K CB 0.384 32.840 32.500 -0.073 0.000 0.840 59 K HN 0.252 nan 8.250 nan 0.000 0.519 60 L N 3.015 124.222 121.223 -0.027 0.000 2.783 60 L HA 0.146 4.486 4.340 -0.000 0.000 0.235 60 L C 0.616 177.516 176.870 0.050 0.000 1.260 60 L CA -0.451 54.385 54.840 -0.008 0.000 1.184 60 L CB -0.015 41.934 42.059 -0.183 0.000 1.472 60 L HN 0.000 nan 8.230 nan 0.000 0.426 61 L N -0.157 121.098 121.223 0.054 0.000 1.938 61 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 61 L C 2.030 178.942 176.870 0.070 0.000 1.085 61 L CA 1.468 56.339 54.840 0.051 0.000 0.760 61 L CB -0.996 41.086 42.059 0.038 0.000 0.888 61 L HN 0.240 nan 8.230 nan 0.000 0.433 62 L N 0.373 121.636 121.223 0.068 0.000 2.131 62 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 62 L C -1.226 175.697 176.870 0.087 0.000 1.092 62 L CA 0.191 55.069 54.840 0.062 0.000 0.759 62 L CB -1.852 40.235 42.059 0.048 0.000 0.903 62 L HN 0.386 nan 8.230 nan 0.000 0.435 63 P HA 0.209 nan 4.420 nan 0.000 0.285 63 P C -0.776 176.764 177.300 0.399 0.000 1.269 63 P CA -0.295 62.949 63.100 0.240 0.000 0.844 63 P CB 1.162 33.091 31.700 0.383 0.000 1.094 64 Y N -2.479 117.826 120.300 0.010 0.000 3.344 64 Y HA 0.016 4.566 4.550 -0.000 0.000 0.383 64 Y C 0.927 176.830 175.900 0.004 0.000 1.088 64 Y CA 1.576 59.681 58.100 0.008 0.000 1.269 64 Y CB -2.046 36.419 38.460 0.009 0.000 0.992 64 Y HN 0.867 nan 8.280 nan 0.000 0.533 65 E N 0.000 120.317 120.200 0.194 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