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 3hux_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPY 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 0.006 0.000 1.155 2 P CA 0.000 63.103 63.100 0.004 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 1.854 122.258 120.400 0.005 0.000 2.811 3 K HA -0.145 4.175 4.320 0.000 0.000 0.291 3 K C 0.216 176.821 176.600 0.009 0.000 0.979 3 K CA 0.517 56.807 56.287 0.006 0.000 1.044 3 K CB -0.306 32.198 32.500 0.006 0.000 1.159 3 K HN 0.338 nan 8.250 nan 0.000 0.453 4 M N 3.858 123.464 119.600 0.010 0.000 2.248 4 M HA -0.062 4.418 4.480 0.000 0.000 0.343 4 M C 0.514 176.825 176.300 0.018 0.000 1.243 4 M CA 1.233 56.541 55.300 0.013 0.000 1.025 4 M CB 0.178 32.786 32.600 0.013 0.000 1.759 4 M HN 0.408 nan 8.290 nan 0.000 0.452 5 K N 1.791 122.205 120.400 0.024 0.000 2.156 5 K HA 0.251 4.571 4.320 0.000 0.000 0.271 5 K C 0.282 176.908 176.600 0.044 0.000 0.995 5 K CA -0.410 55.894 56.287 0.029 0.000 0.890 5 K CB 1.130 33.648 32.500 0.030 0.000 1.073 5 K HN 0.697 nan 8.250 nan 0.000 0.454 6 T N -0.937 113.640 114.554 0.039 0.000 2.860 6 T HA -0.018 4.332 4.350 0.000 0.000 0.299 6 T C 0.374 175.124 174.700 0.084 0.000 1.045 6 T CA -0.407 61.725 62.100 0.054 0.000 1.071 6 T CB 0.659 69.546 68.868 0.031 0.000 0.985 6 T HN 0.598 nan 8.240 nan 0.000 0.537 7 H N 2.003 121.074 119.070 0.002 0.000 2.745 7 H HA 0.193 4.749 4.556 -0.000 0.000 0.235 7 H C 0.707 176.036 175.328 0.003 0.000 1.815 7 H CA -0.699 55.351 56.048 0.002 0.000 1.321 7 H CB 0.105 29.868 29.762 0.003 0.000 1.716 7 H HN 0.619 nan 8.280 nan 0.000 0.546 8 K N 2.001 122.269 120.400 -0.219 0.000 2.169 8 K HA -0.206 4.114 4.320 0.000 0.000 0.213 8 K C 2.182 178.619 176.600 -0.273 0.000 1.050 8 K CA 1.584 57.750 56.287 -0.201 0.000 0.935 8 K CB -0.818 31.594 32.500 -0.147 0.000 0.722 8 K HN 0.730 nan 8.250 nan 0.000 0.468 9 G N -0.768 107.702 108.800 -0.551 0.000 2.501 9 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 9 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 9 G C 1.445 176.271 174.900 -0.123 0.000 1.114 9 G CA 1.187 46.078 45.100 -0.348 0.000 0.757 9 G HN 0.451 nan 8.290 nan 0.000 0.559 10 A N 0.608 123.398 122.820 -0.050 0.000 1.884 10 A HA 0.227 4.547 4.320 0.000 0.000 0.212 10 A C 2.114 179.719 177.584 0.035 0.000 1.265 10 A CA 1.546 53.644 52.037 0.102 0.000 0.626 10 A CB -0.408 18.724 19.000 0.222 0.000 0.943 10 A HN 0.253 nan 8.150 nan 0.000 0.466 11 K N 0.287 120.697 120.400 0.017 0.000 2.293 11 K HA -0.192 4.128 4.320 0.000 0.000 0.204 11 K C 1.422 178.019 176.600 -0.004 0.000 1.045 11 K CA 1.716 58.007 56.287 0.007 0.000 0.933 11 K CB -0.162 32.336 32.500 -0.002 0.000 0.736 11 K HN 0.399 nan 8.250 nan 0.000 0.463 12 K N 0.111 120.499 120.400 -0.020 0.000 2.487 12 K HA -0.047 4.273 4.320 0.000 0.000 0.192 12 K C 0.892 177.488 176.600 -0.006 0.000 1.027 12 K CA 0.615 56.890 56.287 -0.021 0.000 1.054 12 K CB 0.217 32.692 32.500 -0.040 0.000 0.824 12 K HN 0.272 nan 8.250 nan 0.000 0.510 13 R N -1.110 119.394 120.500 0.007 0.000 2.493 13 R HA 0.215 4.555 4.340 0.000 0.000 0.404 13 R C -1.026 175.289 176.300 0.024 0.000 0.834 13 R CA -0.359 55.750 56.100 0.015 0.000 1.056 13 R CB 0.377 30.687 30.300 0.017 0.000 1.620 13 R HN -0.069 nan 8.270 nan 0.000 0.570 14 V N 0.395 120.325 119.914 0.026 0.000 3.236 14 V HA 0.482 4.602 4.120 0.000 0.000 0.287 14 V C -1.942 174.170 176.094 0.030 0.000 1.491 14 V CA -0.751 61.568 62.300 0.032 0.000 1.037 14 V CB 2.704 34.552 31.823 0.041 0.000 1.160 14 V HN 0.337 nan 8.190 nan 0.000 0.453 15 K N 4.115 124.535 120.400 0.033 0.000 2.464 15 K HA 0.591 4.911 4.320 0.000 0.000 0.253 15 K C -1.514 175.107 176.600 0.035 0.000 0.933 15 K CA -0.671 55.634 56.287 0.030 0.000 0.801 15 K CB 2.230 34.745 32.500 0.026 0.000 1.271 15 K HN 0.773 nan 8.250 nan 0.000 0.430 16 I N 3.396 123.984 120.570 0.030 0.000 2.472 16 I HA 0.225 4.395 4.170 0.000 0.000 0.290 16 I C 0.042 176.178 176.117 0.032 0.000 1.016 16 I CA -0.005 61.314 61.300 0.030 0.000 1.348 16 I CB 1.346 39.360 38.000 0.023 0.000 1.417 16 I HN 0.839 nan 8.210 nan 0.000 0.521 17 T N 3.339 117.916 114.554 0.038 0.000 2.948 17 T HA 0.534 4.884 4.350 0.000 0.000 0.285 17 T C 1.080 175.799 174.700 0.032 0.000 1.019 17 T CA -0.130 61.994 62.100 0.040 0.000 1.013 17 T CB 1.695 70.599 68.868 0.060 0.000 1.117 17 T HN 0.696 nan 8.240 nan 0.000 0.533 18 A N 1.296 124.134 122.820 0.030 0.000 1.917 18 A HA -0.073 4.247 4.320 0.000 0.000 0.219 18 A C 2.527 180.124 177.584 0.023 0.000 1.182 18 A CA 2.381 54.432 52.037 0.024 0.000 0.633 18 A CB -1.622 17.391 19.000 0.022 0.000 0.819 18 A HN 0.880 nan 8.150 nan 0.000 0.448 19 S N -1.922 113.796 115.700 0.031 0.000 2.382 19 S HA 0.223 4.693 4.470 0.000 0.000 0.228 19 S C 1.616 176.223 174.600 0.013 0.000 1.027 19 S CA 1.549 59.764 58.200 0.025 0.000 0.991 19 S CB -0.154 63.070 63.200 0.039 0.000 0.823 19 S HN 1.665 nan 8.310 nan 0.000 0.469 20 G N 0.516 109.326 108.800 0.017 0.000 2.425 20 G HA2 -0.133 3.827 3.960 0.000 0.000 0.177 20 G HA3 -0.133 3.827 3.960 0.000 0.000 0.177 20 G C -0.143 174.762 174.900 0.008 0.000 0.999 20 G CA -0.623 44.481 45.100 0.007 0.000 0.723 20 G HN 0.375 nan 8.290 nan 0.000 0.491 21 K N 0.421 120.835 120.400 0.023 0.000 2.440 21 K HA 0.392 4.712 4.320 0.000 0.000 0.270 21 K C -0.145 176.488 176.600 0.055 0.000 0.980 21 K CA 0.235 56.546 56.287 0.040 0.000 0.953 21 K CB 1.557 34.132 32.500 0.124 0.000 0.925 21 K HN 0.030 nan 8.250 nan 0.000 0.497 22 V N 3.138 123.088 119.914 0.061 0.000 2.350 22 V HA 0.146 4.266 4.120 0.000 0.000 0.285 22 V C -0.434 175.715 176.094 0.092 0.000 1.014 22 V CA -0.808 61.528 62.300 0.060 0.000 0.831 22 V CB 1.613 33.459 31.823 0.039 0.000 1.000 22 V HN 0.422 nan 8.190 nan 0.000 0.433 23 V N 4.931 124.893 119.914 0.081 0.000 2.347 23 V HA 0.786 4.906 4.120 0.000 0.000 0.280 23 V C 0.397 176.523 176.094 0.053 0.000 1.021 23 V CA -0.334 62.013 62.300 0.079 0.000 0.847 23 V CB 1.457 33.318 31.823 0.064 0.000 0.990 23 V HN 0.932 nan 8.190 nan 0.000 0.444 24 A N 6.411 129.262 122.820 0.052 0.000 2.350 24 A HA 0.812 5.132 4.320 0.000 0.000 0.324 24 A C -0.137 177.464 177.584 0.028 0.000 1.118 24 A CA -0.774 51.286 52.037 0.038 0.000 0.783 24 A CB 1.235 20.260 19.000 0.041 0.000 1.236 24 A HN 0.672 nan 8.150 nan 0.000 0.457 25 M N 2.062 121.675 119.600 0.020 0.000 2.252 25 M HA 0.062 4.542 4.480 0.000 0.000 0.329 25 M C 0.722 177.031 176.300 0.015 0.000 1.101 25 M CA 0.262 55.570 55.300 0.013 0.000 1.117 25 M CB 0.107 32.713 32.600 0.011 0.000 1.563 25 M HN 0.614 nan 8.290 nan 0.000 0.445 26 K N 1.709 122.115 120.400 0.010 0.000 2.455 26 K HA 0.050 4.370 4.320 0.000 0.000 0.269 26 K C 0.163 176.774 176.600 0.018 0.000 0.972 26 K CA 0.271 56.565 56.287 0.012 0.000 0.938 26 K CB 0.245 32.748 32.500 0.006 0.000 0.931 26 K HN 0.859 nan 8.250 nan 0.000 0.507 27 T N -2.747 111.820 114.554 0.022 0.000 2.887 27 T HA 0.623 4.973 4.350 0.000 0.000 0.288 27 T C 0.646 175.365 174.700 0.032 0.000 1.021 27 T CA 0.035 62.151 62.100 0.027 0.000 1.000 27 T CB 1.824 70.709 68.868 0.029 0.000 1.034 27 T HN 0.634 nan 8.240 nan 0.000 0.467 28 G N 1.724 110.549 108.800 0.043 0.000 2.183 28 G HA2 -0.088 3.872 3.960 0.000 0.000 0.168 28 G HA3 -0.088 3.872 3.960 0.000 0.000 0.168 28 G C -0.123 174.818 174.900 0.068 0.000 1.008 28 G CA -0.018 45.115 45.100 0.055 0.000 0.677 28 G HN 1.196 nan 8.290 nan 0.000 0.498 29 K N -0.738 119.703 120.400 0.067 0.000 3.029 29 K HA 0.735 5.055 4.320 0.000 0.000 0.169 29 K C 0.632 177.283 176.600 0.085 0.000 1.090 29 K CA -0.960 55.374 56.287 0.078 0.000 0.883 29 K CB 0.949 33.479 32.500 0.050 0.000 1.080 29 K HN 0.006 nan 8.250 nan 0.000 0.613 30 R N 0.468 121.042 120.500 0.124 0.000 2.316 30 R HA 0.104 4.444 4.340 0.000 0.000 0.201 30 R C 0.487 176.887 176.300 0.167 0.000 0.888 30 R CA 0.836 56.983 56.100 0.077 0.000 1.041 30 R CB 0.319 30.605 30.300 -0.024 0.000 1.115 30 R HN 0.772 nan 8.270 nan 0.000 0.559 31 H N -2.792 116.306 119.070 0.047 0.000 3.661 31 H HA 0.089 4.645 4.556 -0.000 0.000 0.279 31 H C 0.343 175.724 175.328 0.089 0.000 1.104 31 H CA -0.358 55.723 56.048 0.056 0.000 1.116 31 H CB -0.788 28.994 29.762 0.034 0.000 2.920 31 H HN -0.068 nan 8.280 nan 0.000 0.825 32 L N 1.208 122.522 121.223 0.153 0.000 2.007 32 L HA 0.055 4.395 4.340 0.000 0.000 0.205 32 L C 0.962 177.949 176.870 0.194 0.000 1.073 32 L CA 0.935 55.832 54.840 0.096 0.000 0.744 32 L CB -1.149 40.971 42.059 0.101 0.000 0.898 32 L HN 0.300 nan 8.230 nan 0.000 0.435 33 N N -0.754 118.040 118.700 0.156 0.000 2.003 33 N HA -0.255 4.485 4.740 0.000 0.000 0.281 33 N C 0.601 176.296 175.510 0.309 0.000 1.205 33 N CA 1.656 54.797 53.050 0.151 0.000 0.840 33 N CB 0.167 38.727 38.487 0.122 0.000 1.049 33 N HN 0.620 nan 8.380 nan 0.000 0.480 34 W N 0.178 121.475 121.300 -0.005 0.000 1.497 34 W HA -0.172 4.488 4.660 0.000 0.000 0.142 34 W C -0.751 175.763 176.519 -0.009 0.000 1.104 34 W CA 0.289 57.630 57.345 -0.008 0.000 0.539 34 W CB -0.961 28.490 29.460 -0.015 0.000 0.782 34 W HN 0.504 nan 8.180 nan 0.000 0.427 35 Q N 3.433 122.432 119.800 -1.336 0.000 2.788 35 Q HA 0.527 4.867 4.340 0.000 0.000 0.285 35 Q C -1.171 174.430 176.000 -0.665 0.000 1.063 35 Q CA -0.028 54.969 55.803 -1.344 0.000 0.958 35 Q CB 0.395 27.798 28.738 -2.226 0.000 1.211 35 Q HN 0.174 nan 8.270 nan 0.000 0.478 36 K N 0.829 121.012 120.400 -0.362 0.000 2.581 36 K HA 0.352 4.672 4.320 0.000 0.000 0.249 36 K C -0.828 175.691 176.600 -0.135 0.000 0.966 36 K CA -0.543 55.625 56.287 -0.198 0.000 0.811 36 K CB 1.640 34.072 32.500 -0.112 0.000 1.223 36 K HN 0.613 nan 8.250 nan 0.000 0.438 37 S N 0.671 116.304 115.700 -0.112 0.000 2.560 37 S HA 0.004 4.474 4.470 0.000 0.000 0.276 37 S C 1.382 175.948 174.600 -0.056 0.000 1.350 37 S CA 0.040 58.191 58.200 -0.080 0.000 1.024 37 S CB 0.953 64.113 63.200 -0.066 0.000 0.864 37 S HN 0.830 nan 8.310 nan 0.000 0.536 38 G N 0.909 109.682 108.800 -0.044 0.000 2.422 38 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 38 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 38 G C 1.229 176.112 174.900 -0.028 0.000 1.146 38 G CA 0.887 45.969 45.100 -0.031 0.000 0.769 38 G HN 0.813 nan 8.290 nan 0.000 0.547 39 K N 0.380 120.761 120.400 -0.031 0.000 2.034 39 K HA -0.206 4.114 4.320 0.000 0.000 0.214 39 K C 2.310 178.895 176.600 -0.025 0.000 1.051 39 K CA 1.916 58.186 56.287 -0.027 0.000 0.931 39 K CB -0.241 32.242 32.500 -0.029 0.000 0.715 39 K HN 0.443 nan 8.250 nan 0.000 0.446 40 E N 0.293 120.475 120.200 -0.030 0.000 2.001 40 E HA -0.167 4.183 4.350 0.000 0.000 0.193 40 E C 2.184 178.774 176.600 -0.017 0.000 0.994 40 E CA 1.514 57.899 56.400 -0.025 0.000 0.815 40 E CB -0.154 29.526 29.700 -0.033 0.000 0.770 40 E HN 0.325 nan 8.360 nan 0.000 0.453 41 I N 0.801 121.361 120.570 -0.018 0.000 2.248 41 I HA -0.327 3.843 4.170 0.000 0.000 0.248 41 I C 2.759 178.872 176.117 -0.006 0.000 1.107 41 I CA 1.184 62.480 61.300 -0.007 0.000 1.373 41 I CB -0.296 37.700 38.000 -0.006 0.000 1.055 41 I HN 0.105 nan 8.210 nan 0.000 0.418 42 R N 1.123 121.616 120.500 -0.012 0.000 2.090 42 R HA -0.114 4.226 4.340 0.000 0.000 0.228 42 R C 1.412 177.704 176.300 -0.013 0.000 1.110 42 R CA 0.893 56.986 56.100 -0.011 0.000 0.973 42 R CB -0.015 30.276 30.300 -0.014 0.000 0.869 42 R HN 0.393 nan 8.270 nan 0.000 0.440 43 Q N 1.035 120.826 119.800 -0.015 0.000 2.800 43 Q HA -0.017 4.323 4.340 0.000 0.000 0.261 43 Q C -0.758 175.235 176.000 -0.013 0.000 1.093 43 Q CA 0.490 56.283 55.803 -0.017 0.000 0.943 43 Q CB 0.311 29.038 28.738 -0.018 0.000 1.591 43 Q HN -0.082 nan 8.270 nan 0.000 0.429 44 K N 0.314 120.708 120.400 -0.010 0.000 2.877 44 K HA 0.290 4.610 4.320 0.000 0.000 0.176 44 K C -0.147 176.448 176.600 -0.009 0.000 1.075 44 K CA -0.191 56.093 56.287 -0.005 0.000 0.939 44 K CB 1.141 33.643 32.500 0.003 0.000 1.237 44 K HN 0.292 nan 8.250 nan 0.000 0.607 45 G N 0.195 108.984 108.800 -0.018 0.000 2.795 45 G HA2 0.453 4.413 3.960 0.000 0.000 0.267 45 G HA3 0.453 4.413 3.960 0.000 0.000 0.267 45 G C -0.520 174.365 174.900 -0.024 0.000 1.362 45 G CA -0.749 44.337 45.100 -0.023 0.000 1.048 45 G HN 0.321 nan 8.290 nan 0.000 0.547 46 R N -0.541 119.941 120.500 -0.030 0.000 2.583 46 R HA 0.496 4.836 4.340 0.000 0.000 0.268 46 R C 0.028 176.300 176.300 -0.047 0.000 1.101 46 R CA -0.239 55.846 56.100 -0.024 0.000 1.180 46 R CB 0.883 31.172 30.300 -0.018 0.000 1.128 46 R HN 0.675 nan 8.270 nan 0.000 0.568 47 K N 0.055 120.441 120.400 -0.023 0.000 2.509 47 K HA 0.307 4.627 4.320 0.000 0.000 0.266 47 K C -0.902 175.736 176.600 0.065 0.000 0.987 47 K CA -0.831 55.436 56.287 -0.033 0.000 0.868 47 K CB 1.157 33.661 32.500 0.006 0.000 1.421 47 K HN 0.243 nan 8.250 nan 0.000 0.444 48 F N 0.441 120.394 119.950 0.005 0.000 2.313 48 F HA 0.308 4.835 4.527 -0.000 0.000 0.288 48 F C 0.224 176.028 175.800 0.005 0.000 1.274 48 F CA -0.480 57.523 58.000 0.005 0.000 1.241 48 F CB 0.964 39.966 39.000 0.004 0.000 1.409 48 F HN 0.109 nan 8.300 nan 0.000 0.511 49 V N 1.347 121.398 119.914 0.229 0.000 2.950 49 V HA 0.351 4.471 4.120 0.000 0.000 0.295 49 V C -1.349 174.770 176.094 0.041 0.000 1.297 49 V CA -0.743 61.621 62.300 0.106 0.000 0.962 49 V CB 1.726 33.593 31.823 0.074 0.000 1.081 49 V HN 0.486 nan 8.190 nan 0.000 0.432 50 L N 3.236 124.466 121.223 0.012 0.000 2.350 50 L HA 0.958 5.298 4.340 0.000 0.000 0.260 50 L C 0.917 177.771 176.870 -0.027 0.000 1.015 50 L CA 0.805 55.620 54.840 -0.041 0.000 0.821 50 L CB 1.927 43.950 42.059 -0.061 0.000 1.370 50 L HN 1.550 nan 8.230 nan 0.000 0.416 51 A N 1.800 124.596 122.820 -0.040 0.000 4.625 51 A HA -0.344 3.976 4.320 0.000 0.000 0.257 51 A C 1.456 179.029 177.584 -0.018 0.000 0.700 51 A CA 2.282 54.303 52.037 -0.028 0.000 1.106 51 A CB -1.743 17.244 19.000 -0.022 0.000 1.082 51 A HN 0.712 nan 8.150 nan 0.000 0.700 52 K N -0.984 119.409 120.400 -0.011 0.000 2.353 52 K HA 0.181 4.501 4.320 0.000 0.000 0.195 52 K C -1.007 175.591 176.600 -0.004 0.000 1.031 52 K CA 0.269 56.553 56.287 -0.006 0.000 1.079 52 K CB -0.007 32.494 32.500 0.002 0.000 0.857 52 K HN 0.632 nan 8.250 nan 0.000 0.535 53 P HA -0.033 nan 4.420 nan 0.000 0.221 53 P C 0.406 177.702 177.300 -0.008 0.000 1.155 53 P CA 0.987 64.086 63.100 -0.002 0.000 0.812 53 P CB 0.445 32.142 31.700 -0.005 0.000 0.801 54 E N 0.964 121.154 120.200 -0.016 0.000 2.097 54 E HA -0.176 4.174 4.350 0.000 0.000 0.196 54 E C 2.250 178.841 176.600 -0.014 0.000 1.000 54 E CA 1.956 58.346 56.400 -0.017 0.000 0.804 54 E CB -0.973 28.715 29.700 -0.021 0.000 0.740 54 E HN 0.244 nan 8.360 nan 0.000 0.454 55 A N 0.925 123.736 122.820 -0.015 0.000 1.823 55 A HA -0.195 4.125 4.320 0.000 0.000 0.214 55 A C 2.151 179.725 177.584 -0.016 0.000 1.225 55 A CA 1.441 53.466 52.037 -0.019 0.000 0.604 55 A CB -0.811 18.176 19.000 -0.022 0.000 0.878 55 A HN 0.187 nan 8.150 nan 0.000 0.450 56 E N -0.367 119.827 120.200 -0.011 0.000 2.279 56 E HA -0.258 4.092 4.350 0.000 0.000 0.205 56 E C 2.066 178.673 176.600 0.011 0.000 1.028 56 E CA 1.828 58.229 56.400 0.001 0.000 0.830 56 E CB -0.183 29.525 29.700 0.014 0.000 0.736 56 E HN 0.535 nan 8.360 nan 0.000 0.478 57 R N -0.560 119.944 120.500 0.006 0.000 2.127 57 R HA 0.118 4.458 4.340 0.000 0.000 0.217 57 R C 1.792 178.097 176.300 0.008 0.000 1.074 57 R CA 0.773 56.879 56.100 0.010 0.000 0.991 57 R CB -0.011 30.292 30.300 0.005 0.000 0.895 57 R HN 0.265 nan 8.270 nan 0.000 0.450 58 I N 1.147 121.717 120.570 0.000 0.000 3.369 58 I HA -0.175 3.995 4.170 0.000 0.000 0.288 58 I C 0.839 176.958 176.117 0.003 0.000 1.321 58 I CA 1.189 62.488 61.300 -0.001 0.000 1.358 58 I CB -0.021 37.974 38.000 -0.009 0.000 1.038 58 I HN 0.092 nan 8.210 nan 0.000 0.516 59 K N 0.199 120.607 120.400 0.014 0.000 2.374 59 K HA 0.284 4.604 4.320 0.000 0.000 0.202 59 K C 0.929 177.565 176.600 0.061 0.000 1.040 59 K CA 0.074 56.382 56.287 0.035 0.000 1.085 59 K CB 0.716 33.234 32.500 0.031 0.000 0.873 59 K HN 0.248 nan 8.250 nan 0.000 0.539 60 L N 1.897 123.145 121.223 0.042 0.000 3.017 60 L HA 0.143 4.483 4.340 0.000 0.000 0.255 60 L C 0.634 177.519 176.870 0.026 0.000 1.247 60 L CA -0.271 54.593 54.840 0.039 0.000 1.038 60 L CB -0.254 41.826 42.059 0.035 0.000 1.380 60 L HN 0.014 nan 8.230 nan 0.000 0.548 61 L N -0.424 120.813 121.223 0.024 0.000 2.107 61 L HA -0.336 4.004 4.340 0.000 0.000 0.242 61 L C 2.122 179.001 176.870 0.014 0.000 1.115 61 L CA 2.243 57.093 54.840 0.017 0.000 0.842 61 L CB -1.608 40.461 42.059 0.017 0.000 0.941 61 L HN 0.200 nan 8.230 nan 0.000 0.448 62 L N -0.686 120.546 121.223 0.015 0.000 2.109 62 L HA 0.019 4.359 4.340 0.000 0.000 0.207 62 L C -0.412 176.464 176.870 0.011 0.000 1.086 62 L CA 0.414 55.261 54.840 0.011 0.000 0.760 62 L CB -2.045 40.020 42.059 0.011 0.000 0.910 62 L HN 0.455 nan 8.230 nan 0.000 0.437 63 P HA 0.244 nan 4.420 nan 0.000 0.342 63 P C -0.481 176.827 177.300 0.013 0.000 1.384 63 P CA 0.443 63.551 63.100 0.012 0.000 0.837 63 P CB 0.401 32.109 31.700 0.013 0.000 2.025 64 Y N 0.000 120.309 120.300 0.014 0.000 2.660 64 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 64 Y CA 0.000 nan 58.100 nan 0.000 1.940 64 Y CB 0.000 nan 38.460 nan 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758