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 2wrr_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 0.004 0.000 0.726 3 K N 1.716 122.121 120.400 0.008 0.000 2.264 3 K HA 0.018 4.338 4.320 0.000 0.000 0.262 3 K C 0.307 176.915 176.600 0.013 0.000 1.247 3 K CA 0.335 56.629 56.287 0.011 0.000 1.248 3 K CB -0.531 31.974 32.500 0.009 0.000 0.825 3 K HN 0.304 nan 8.250 nan 0.000 0.468 4 M N 4.332 123.942 119.600 0.017 0.000 2.248 4 M HA -0.061 4.419 4.480 0.000 0.000 0.343 4 M C 0.225 176.539 176.300 0.023 0.000 1.243 4 M CA 1.065 56.377 55.300 0.021 0.000 1.025 4 M CB 0.068 32.684 32.600 0.026 0.000 1.759 4 M HN 0.306 nan 8.290 nan 0.000 0.452 5 K N 1.404 121.816 120.400 0.020 0.000 2.098 5 K HA 0.389 4.709 4.320 0.000 0.000 0.258 5 K C 0.237 176.856 176.600 0.033 0.000 0.973 5 K CA -0.806 55.492 56.287 0.019 0.000 0.898 5 K CB 0.797 33.300 32.500 0.005 0.000 1.057 5 K HN 0.688 nan 8.250 nan 0.000 0.447 6 T N -0.975 113.602 114.554 0.038 0.000 2.791 6 T HA -0.094 4.256 4.350 0.000 0.000 0.323 6 T C 0.274 175.021 174.700 0.078 0.000 1.082 6 T CA -0.297 61.841 62.100 0.063 0.000 1.084 6 T CB 0.361 69.263 68.868 0.056 0.000 0.992 6 T HN 0.532 nan 8.240 nan 0.000 0.547 7 H N 1.281 120.360 119.070 0.014 0.000 2.741 7 H HA 0.236 4.792 4.556 0.000 0.000 0.261 7 H C 0.529 175.865 175.328 0.012 0.000 1.365 7 H CA -0.604 55.451 56.048 0.011 0.000 1.266 7 H CB 0.097 29.865 29.762 0.010 0.000 1.485 7 H HN 0.599 nan 8.280 nan 0.000 0.529 8 K N 2.928 123.350 120.400 0.036 0.000 2.795 8 K HA -0.027 4.293 4.320 0.000 0.000 0.223 8 K C 1.203 177.858 176.600 0.091 0.000 0.965 8 K CA 0.337 56.656 56.287 0.053 0.000 1.092 8 K CB 0.119 32.618 32.500 -0.001 0.000 0.900 8 K HN 0.684 nan 8.250 nan 0.000 0.483 9 G N 0.824 109.807 108.800 0.306 0.000 2.558 9 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 9 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 9 G C 1.269 176.291 174.900 0.204 0.000 1.567 9 G CA 0.482 45.780 45.100 0.329 0.000 0.950 9 G HN 0.288 nan 8.290 nan 0.000 0.517 10 A N 0.057 122.964 122.820 0.145 0.000 2.172 10 A HA 0.073 4.393 4.320 0.000 0.000 0.216 10 A C 2.084 179.700 177.584 0.054 0.000 1.154 10 A CA 1.832 53.897 52.037 0.046 0.000 0.701 10 A CB -0.417 18.564 19.000 -0.031 0.000 0.789 10 A HN 0.456 nan 8.150 nan 0.000 0.465 11 K N 0.286 120.744 120.400 0.096 0.000 2.286 11 K HA -0.188 4.132 4.320 0.000 0.000 0.203 11 K C 1.383 178.017 176.600 0.057 0.000 1.045 11 K CA 1.681 58.014 56.287 0.076 0.000 0.935 11 K CB -0.109 32.450 32.500 0.100 0.000 0.737 11 K HN 0.539 nan 8.250 nan 0.000 0.460 12 K N -0.427 120.009 120.400 0.060 0.000 2.334 12 K HA 0.001 4.321 4.320 0.000 0.000 0.195 12 K C 1.875 178.497 176.600 0.038 0.000 1.045 12 K CA 0.452 56.766 56.287 0.045 0.000 1.004 12 K CB 0.374 32.901 32.500 0.045 0.000 0.837 12 K HN 0.231 nan 8.250 nan 0.000 0.510 13 R N 0.086 120.608 120.500 0.038 0.000 2.316 13 R HA 0.175 4.515 4.340 0.000 0.000 0.201 13 R C 0.474 176.788 176.300 0.025 0.000 0.888 13 R CA -0.045 56.073 56.100 0.030 0.000 1.041 13 R CB 0.278 30.596 30.300 0.030 0.000 1.115 13 R HN -0.076 nan 8.270 nan 0.000 0.559 14 V N 2.367 122.294 119.914 0.022 0.000 2.435 14 V HA 0.442 4.562 4.120 0.000 0.000 0.290 14 V C -1.215 174.892 176.094 0.021 0.000 1.030 14 V CA -0.847 61.464 62.300 0.017 0.000 0.881 14 V CB 1.661 33.485 31.823 0.002 0.000 0.983 14 V HN 0.194 nan 8.190 nan 0.000 0.445 15 K N 5.946 126.361 120.400 0.024 0.000 2.221 15 K HA 0.588 4.908 4.320 0.000 0.000 0.258 15 K C -1.087 175.527 176.600 0.024 0.000 0.944 15 K CA -0.429 55.874 56.287 0.027 0.000 0.823 15 K CB 1.634 34.153 32.500 0.031 0.000 1.113 15 K HN 0.767 nan 8.250 nan 0.000 0.431 16 I N 3.992 124.572 120.570 0.018 0.000 2.378 16 I HA 0.394 4.564 4.170 0.000 0.000 0.291 16 I C -0.455 175.671 176.117 0.013 0.000 0.992 16 I CA -0.266 61.037 61.300 0.006 0.000 1.154 16 I CB 1.479 39.474 38.000 -0.009 0.000 1.315 16 I HN 0.919 nan 8.210 nan 0.000 0.448 17 T N 3.408 117.971 114.554 0.014 0.000 2.912 17 T HA 0.525 4.875 4.350 0.000 0.000 0.280 17 T C 1.226 175.930 174.700 0.008 0.000 0.989 17 T CA -0.100 62.014 62.100 0.023 0.000 0.995 17 T CB 1.709 70.605 68.868 0.047 0.000 1.077 17 T HN 0.672 nan 8.240 nan 0.000 0.531 18 A N 1.164 123.995 122.820 0.017 0.000 1.903 18 A HA -0.083 4.237 4.320 0.000 0.000 0.219 18 A C 2.381 179.962 177.584 -0.004 0.000 1.191 18 A CA 2.135 54.179 52.037 0.012 0.000 0.638 18 A CB -1.520 17.492 19.000 0.021 0.000 0.823 18 A HN 0.802 nan 8.150 nan 0.000 0.451 19 S N -1.121 114.579 115.700 0.001 0.000 2.727 19 S HA 0.318 4.788 4.470 0.000 0.000 0.226 19 S C 1.319 175.892 174.600 -0.045 0.000 0.963 19 S CA 0.865 59.056 58.200 -0.015 0.000 0.950 19 S CB -0.606 62.595 63.200 0.001 0.000 0.779 19 S HN 1.672 nan 8.310 nan 0.000 0.532 20 G N 2.085 110.857 108.800 -0.046 0.000 2.198 20 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 20 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 20 G C -0.203 174.647 174.900 -0.084 0.000 1.025 20 G CA -0.018 45.040 45.100 -0.071 0.000 0.769 20 G HN 0.502 nan 8.290 nan 0.000 0.507 21 K N 0.344 120.704 120.400 -0.067 0.000 2.316 21 K HA 0.437 4.757 4.320 0.000 0.000 0.289 21 K C 0.501 177.078 176.600 -0.037 0.000 1.070 21 K CA -0.661 55.563 56.287 -0.105 0.000 0.928 21 K CB 1.997 34.461 32.500 -0.060 0.000 1.039 21 K HN 0.057 nan 8.250 nan 0.000 0.480 22 V N 4.339 124.216 119.914 -0.061 0.000 2.470 22 V HA 0.149 4.269 4.120 0.000 0.000 0.276 22 V C 0.120 176.237 176.094 0.038 0.000 1.040 22 V CA -0.317 61.973 62.300 -0.017 0.000 1.008 22 V CB 0.858 32.658 31.823 -0.038 0.000 0.990 22 V HN 0.451 nan 8.190 nan 0.000 0.477 23 V N 3.661 123.609 119.914 0.057 0.000 2.969 23 V HA 0.937 5.057 4.120 0.000 0.000 0.304 23 V C -0.033 176.094 176.094 0.055 0.000 1.192 23 V CA -0.082 62.270 62.300 0.087 0.000 0.962 23 V CB 1.884 33.790 31.823 0.139 0.000 1.045 23 V HN 1.096 nan 8.190 nan 0.000 0.428 24 A N 3.819 126.669 122.820 0.050 0.000 2.533 24 A HA 0.951 5.271 4.320 0.000 0.000 0.293 24 A C -0.494 177.108 177.584 0.030 0.000 1.228 24 A CA -0.806 51.251 52.037 0.034 0.000 0.689 24 A CB 1.441 20.457 19.000 0.028 0.000 1.303 24 A HN 0.604 nan 8.150 nan 0.000 0.444 25 M N 0.175 119.790 119.600 0.024 0.000 1.715 25 M HA 0.335 4.815 4.480 0.000 0.000 0.170 25 M C 0.098 176.409 176.300 0.019 0.000 1.261 25 M CA 0.476 55.787 55.300 0.019 0.000 0.770 25 M CB -0.536 32.076 32.600 0.020 0.000 1.112 25 M HN 0.506 nan 8.290 nan 0.000 0.385 26 K N 0.837 121.246 120.400 0.015 0.000 2.328 26 K HA 0.401 4.721 4.320 0.000 0.000 0.246 26 K C -0.800 175.809 176.600 0.015 0.000 0.955 26 K CA -0.368 55.927 56.287 0.013 0.000 0.817 26 K CB 1.694 34.197 32.500 0.006 0.000 1.208 26 K HN 0.807 nan 8.250 nan 0.000 0.432 27 T N -1.534 113.029 114.554 0.014 0.000 2.832 27 T HA 0.585 4.935 4.350 0.000 0.000 0.296 27 T C 0.877 175.579 174.700 0.002 0.000 0.968 27 T CA 0.446 62.555 62.100 0.016 0.000 1.107 27 T CB 1.220 70.097 68.868 0.016 0.000 0.916 27 T HN 0.742 nan 8.240 nan 0.000 0.517 28 G N 3.749 112.547 108.800 -0.003 0.000 4.020 28 G HA2 -0.190 3.770 3.960 0.000 0.000 0.195 28 G HA3 -0.190 3.770 3.960 0.000 0.000 0.195 28 G C 0.702 175.589 174.900 -0.023 0.000 1.819 28 G CA -0.087 44.996 45.100 -0.029 0.000 1.109 28 G HN 0.894 nan 8.290 nan 0.000 0.385 29 K N 0.964 121.365 120.400 0.003 0.000 2.664 29 K HA 0.186 4.506 4.320 0.000 0.000 0.193 29 K C 1.701 178.332 176.600 0.051 0.000 1.028 29 K CA 0.438 56.735 56.287 0.017 0.000 1.005 29 K CB 0.095 32.603 32.500 0.014 0.000 0.815 29 K HN 0.157 nan 8.250 nan 0.000 0.496 30 R N 0.845 121.393 120.500 0.079 0.000 2.276 30 R HA -0.023 4.317 4.340 0.000 0.000 0.196 30 R C 0.714 177.220 176.300 0.343 0.000 0.961 30 R CA 0.961 57.174 56.100 0.188 0.000 1.024 30 R CB -0.280 30.161 30.300 0.235 0.000 0.940 30 R HN 0.786 nan 8.270 nan 0.000 0.480 31 H N -4.532 114.564 119.070 0.043 0.000 1.830 31 H HA -0.052 4.504 4.556 0.000 0.000 0.119 31 H C 1.082 176.463 175.328 0.089 0.000 0.992 31 H CA -0.313 55.770 56.048 0.059 0.000 0.434 31 H CB -0.761 29.030 29.762 0.048 0.000 0.405 31 H HN -0.115 nan 8.280 nan 0.000 0.234 32 L N 1.863 122.922 121.223 -0.274 0.000 2.064 32 L HA -0.160 4.180 4.340 0.000 0.000 0.216 32 L C 1.241 178.173 176.870 0.104 0.000 1.077 32 L CA 2.084 56.845 54.840 -0.132 0.000 0.766 32 L CB -1.597 40.414 42.059 -0.080 0.000 0.890 32 L HN 0.320 nan 8.230 nan 0.000 0.435 33 N N -1.162 117.588 118.700 0.084 0.000 2.207 33 N HA -0.137 4.603 4.740 0.000 0.000 0.220 33 N C 0.507 176.191 175.510 0.289 0.000 1.303 33 N CA 1.435 54.551 53.050 0.110 0.000 0.875 33 N CB 0.242 38.750 38.487 0.035 0.000 1.094 33 N HN 0.353 nan 8.380 nan 0.000 0.435 34 W N -0.191 121.111 121.300 0.003 0.000 0.487 34 W HA 0.175 4.835 4.660 0.000 0.000 0.132 34 W C -1.643 174.878 176.519 0.003 0.000 0.588 34 W CA -0.038 57.312 57.345 0.009 0.000 0.210 34 W CB -0.721 28.745 29.460 0.009 0.000 0.644 34 W HN 0.641 nan 8.180 nan 0.000 0.318 35 Q N 2.376 121.811 119.800 -0.608 0.000 3.277 35 Q HA 0.213 4.553 4.340 0.000 0.000 0.166 35 Q C -2.003 173.568 176.000 -0.714 0.000 0.995 35 Q CA 0.231 55.605 55.803 -0.714 0.000 1.203 35 Q CB 0.328 28.468 28.738 -0.996 0.000 1.880 35 Q HN 0.427 nan 8.270 nan 0.000 0.587 36 K N 1.555 121.721 120.400 -0.390 0.000 2.572 36 K HA 0.383 4.703 4.320 0.000 0.000 0.263 36 K C -0.511 175.982 176.600 -0.179 0.000 0.932 36 K CA -0.205 55.913 56.287 -0.281 0.000 0.838 36 K CB 1.718 34.106 32.500 -0.186 0.000 1.366 36 K HN 0.811 nan 8.250 nan 0.000 0.425 37 S N 0.117 115.730 115.700 -0.144 0.000 2.572 37 S HA 0.054 4.524 4.470 0.000 0.000 0.267 37 S C 1.297 175.851 174.600 -0.077 0.000 1.361 37 S CA 0.124 58.264 58.200 -0.099 0.000 1.009 37 S CB 0.731 63.884 63.200 -0.077 0.000 0.888 37 S HN 0.830 nan 8.310 nan 0.000 0.553 38 G N 1.166 109.930 108.800 -0.061 0.000 2.552 38 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 38 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 38 G C 1.199 176.074 174.900 -0.042 0.000 1.240 38 G CA 1.057 46.128 45.100 -0.048 0.000 0.796 38 G HN 0.854 nan 8.290 nan 0.000 0.568 39 K N 0.467 120.844 120.400 -0.038 0.000 2.097 39 K HA -0.260 4.060 4.320 0.000 0.000 0.214 39 K C 2.298 178.878 176.600 -0.033 0.000 1.052 39 K CA 2.133 58.400 56.287 -0.033 0.000 0.932 39 K CB -0.301 32.181 32.500 -0.030 0.000 0.716 39 K HN 0.520 nan 8.250 nan 0.000 0.455 40 E N 0.602 120.779 120.200 -0.038 0.000 1.997 40 E HA -0.220 4.130 4.350 0.000 0.000 0.201 40 E C 2.120 178.700 176.600 -0.033 0.000 1.011 40 E CA 1.471 57.850 56.400 -0.036 0.000 0.847 40 E CB -0.383 29.290 29.700 -0.045 0.000 0.787 40 E HN 0.446 nan 8.360 nan 0.000 0.472 41 I N 1.091 121.637 120.570 -0.040 0.000 2.087 41 I HA -0.404 3.766 4.170 0.000 0.000 0.240 41 I C 2.784 178.886 176.117 -0.025 0.000 1.054 41 I CA 1.806 63.087 61.300 -0.032 0.000 1.311 41 I CB -0.157 37.820 38.000 -0.038 0.000 1.024 41 I HN 0.122 nan 8.210 nan 0.000 0.402 42 R N 0.864 121.347 120.500 -0.027 0.000 2.154 42 R HA -0.264 4.076 4.340 0.000 0.000 0.236 42 R C 1.467 177.755 176.300 -0.021 0.000 1.121 42 R CA 2.170 58.256 56.100 -0.023 0.000 0.915 42 R CB -0.586 29.698 30.300 -0.026 0.000 0.856 42 R HN 0.558 nan 8.270 nan 0.000 0.431 43 Q N 0.974 120.760 119.800 -0.023 0.000 2.434 43 Q HA -0.059 4.281 4.340 0.000 0.000 0.163 43 Q C -0.727 175.262 176.000 -0.019 0.000 0.954 43 Q CA 0.536 56.325 55.803 -0.023 0.000 0.985 43 Q CB 0.088 28.811 28.738 -0.025 0.000 1.631 43 Q HN 0.009 nan 8.270 nan 0.000 0.390 44 K N 0.743 121.133 120.400 -0.016 0.000 2.606 44 K HA 0.345 4.665 4.320 0.000 0.000 0.196 44 K C -0.524 176.071 176.600 -0.009 0.000 1.048 44 K CA -0.172 56.109 56.287 -0.010 0.000 1.017 44 K CB 1.263 33.760 32.500 -0.005 0.000 1.413 44 K HN 0.301 nan 8.250 nan 0.000 0.568 45 G N 0.920 109.711 108.800 -0.015 0.000 2.482 45 G HA2 0.411 4.371 3.960 0.000 0.000 0.317 45 G HA3 0.411 4.371 3.960 0.000 0.000 0.317 45 G C -0.641 174.251 174.900 -0.014 0.000 1.241 45 G CA -0.863 44.228 45.100 -0.015 0.000 0.967 45 G HN 0.380 nan 8.290 nan 0.000 0.482 46 R N -0.042 120.455 120.500 -0.005 0.000 2.531 46 R HA 0.009 4.349 4.340 0.000 0.000 0.273 46 R C -0.029 176.272 176.300 0.001 0.000 0.974 46 R CA 0.838 56.943 56.100 0.008 0.000 1.088 46 R CB 0.096 30.406 30.300 0.018 0.000 0.880 46 R HN 0.635 nan 8.270 nan 0.000 0.426 47 K N 1.306 121.727 120.400 0.035 0.000 2.443 47 K HA 0.353 4.673 4.320 0.000 0.000 0.251 47 K C -0.721 175.988 176.600 0.181 0.000 0.972 47 K CA -0.688 55.630 56.287 0.052 0.000 0.833 47 K CB 0.733 33.257 32.500 0.040 0.000 1.317 47 K HN 0.316 nan 8.250 nan 0.000 0.441 48 F N 0.792 120.738 119.950 -0.006 0.000 2.440 48 F HA 0.405 4.932 4.527 0.000 0.000 0.323 48 F C 0.267 176.061 175.800 -0.009 0.000 1.192 48 F CA -0.511 57.484 58.000 -0.008 0.000 1.252 48 F CB 0.952 39.947 39.000 -0.008 0.000 1.214 48 F HN 0.144 nan 8.300 nan 0.000 0.578 49 V N 1.266 121.229 119.914 0.082 0.000 3.181 49 V HA 0.659 4.779 4.120 0.000 0.000 0.307 49 V C -1.186 174.865 176.094 -0.070 0.000 1.310 49 V CA -0.869 61.437 62.300 0.010 0.000 1.067 49 V CB 2.063 33.886 31.823 0.000 0.000 1.081 49 V HN 0.569 nan 8.190 nan 0.000 0.453 50 L N -0.554 120.636 121.223 -0.055 0.000 2.921 50 L HA 0.777 5.117 4.340 0.000 0.000 0.261 50 L C 0.361 177.202 176.870 -0.048 0.000 0.984 50 L CA 0.886 55.683 54.840 -0.072 0.000 0.951 50 L CB 1.052 43.067 42.059 -0.073 0.000 1.495 50 L HN 2.128 nan 8.230 nan 0.000 0.414 51 A N 1.400 124.190 122.820 -0.050 0.000 1.468 51 A HA -0.407 3.913 4.320 0.000 0.000 0.224 51 A C 1.690 179.253 177.584 -0.036 0.000 0.358 51 A CA 2.570 54.584 52.037 -0.038 0.000 1.097 51 A CB -1.876 17.108 19.000 -0.027 0.000 1.465 51 A HN 0.919 nan 8.150 nan 0.000 0.719 52 K N 0.252 120.633 120.400 -0.032 0.000 2.025 52 K HA 0.022 4.342 4.320 0.000 0.000 0.207 52 K C -0.616 175.960 176.600 -0.039 0.000 1.049 52 K CA 1.768 58.037 56.287 -0.031 0.000 0.933 52 K CB -0.707 31.779 32.500 -0.023 0.000 0.714 52 K HN 0.651 nan 8.250 nan 0.000 0.438 53 P HA -0.157 nan 4.420 nan 0.000 0.226 53 P C 0.689 177.955 177.300 -0.056 0.000 1.153 53 P CA 1.071 64.141 63.100 -0.050 0.000 0.777 53 P CB 0.197 31.865 31.700 -0.053 0.000 0.794 54 E N 0.273 120.440 120.200 -0.056 0.000 2.267 54 E HA -0.160 4.190 4.350 0.000 0.000 0.197 54 E C 1.833 178.404 176.600 -0.048 0.000 0.998 54 E CA 1.078 57.445 56.400 -0.055 0.000 0.830 54 E CB -0.181 29.489 29.700 -0.050 0.000 0.751 54 E HN 0.187 nan 8.360 nan 0.000 0.491 55 A N 0.489 123.281 122.820 -0.046 0.000 1.887 55 A HA -0.057 4.263 4.320 0.000 0.000 0.212 55 A C 1.832 179.384 177.584 -0.053 0.000 1.198 55 A CA 0.689 52.700 52.037 -0.044 0.000 0.628 55 A CB -0.239 18.735 19.000 -0.042 0.000 0.847 55 A HN 0.097 nan 8.150 nan 0.000 0.449 56 E N 0.731 120.895 120.200 -0.060 0.000 2.082 56 E HA -0.254 4.096 4.350 0.000 0.000 0.215 56 E C 2.065 178.632 176.600 -0.055 0.000 1.048 56 E CA 1.965 58.324 56.400 -0.068 0.000 0.869 56 E CB -0.454 29.212 29.700 -0.055 0.000 0.773 56 E HN 0.586 nan 8.360 nan 0.000 0.466 57 R N 0.025 120.496 120.500 -0.048 0.000 2.133 57 R HA -0.142 4.198 4.340 0.000 0.000 0.247 57 R C 1.983 178.264 176.300 -0.031 0.000 1.151 57 R CA 1.366 57.439 56.100 -0.044 0.000 0.971 57 R CB -0.602 29.660 30.300 -0.063 0.000 0.866 57 R HN 0.241 nan 8.270 nan 0.000 0.447 58 I N 1.322 121.873 120.570 -0.032 0.000 3.294 58 I HA -0.147 4.023 4.170 0.000 0.000 0.287 58 I C 0.840 176.957 176.117 -0.001 0.000 1.328 58 I CA 1.381 62.671 61.300 -0.017 0.000 1.375 58 I CB -0.718 37.270 38.000 -0.020 0.000 1.045 58 I HN 0.201 nan 8.210 nan 0.000 0.522 59 K N 0.267 120.665 120.400 -0.003 0.000 2.589 59 K HA 0.381 4.701 4.320 0.000 0.000 0.198 59 K C 0.402 177.032 176.600 0.049 0.000 1.114 59 K CA 0.008 56.312 56.287 0.028 0.000 1.070 59 K CB 1.181 33.671 32.500 -0.016 0.000 0.860 59 K HN 0.158 nan 8.250 nan 0.000 0.536 60 L N 1.806 123.048 121.223 0.031 0.000 3.320 60 L HA 0.163 4.503 4.340 0.000 0.000 0.331 60 L C 0.680 177.580 176.870 0.051 0.000 1.306 60 L CA -0.176 54.690 54.840 0.043 0.000 0.892 60 L CB 0.227 42.301 42.059 0.025 0.000 1.337 60 L HN 0.017 nan 8.230 nan 0.000 0.604 61 L N -1.125 120.134 121.223 0.059 0.000 1.910 61 L HA -0.118 4.222 4.340 0.000 0.000 0.221 61 L C 2.180 179.144 176.870 0.157 0.000 1.084 61 L CA 1.498 56.392 54.840 0.089 0.000 0.779 61 L CB -1.295 40.811 42.059 0.079 0.000 0.888 61 L HN 0.114 nan 8.230 nan 0.000 0.432 62 L N 0.447 121.741 121.223 0.119 0.000 2.119 62 L HA -0.250 4.090 4.340 0.000 0.000 0.226 62 L C 0.209 177.149 176.870 0.115 0.000 1.093 62 L CA 2.086 56.986 54.840 0.100 0.000 0.806 62 L CB -2.462 39.631 42.059 0.058 0.000 0.902 62 L HN 0.452 nan 8.230 nan 0.000 0.444 63 P HA -0.178 nan 4.420 nan 0.000 0.223 63 P C 0.128 177.544 177.300 0.194 0.000 1.151 63 P CA 0.698 63.864 63.100 0.109 0.000 0.787 63 P CB 0.043 31.791 31.700 0.080 0.000 0.788 64 Y N -0.923 119.382 120.300 0.009 0.000 2.500 64 Y HA -0.028 4.522 4.550 0.000 0.000 0.064 64 Y C 0.616 176.519 175.900 0.006 0.000 1.696 64 Y CA 1.341 59.445 58.100 0.006 0.000 1.423 64 Y CB -1.289 37.174 38.460 0.005 0.000 2.068 64 Y HN 0.436 nan 8.280 nan 0.000 0.253 65 E N 0.000 120.187 120.200 -0.022 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