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 1r4q_1_C DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.688 174.700 -0.020 0.000 0.000 1 T CA 0.000 62.092 62.100 -0.014 0.000 0.000 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.000 2 P HA 0.534 nan 4.420 nan 0.000 0.279 2 P C -1.132 176.141 177.300 -0.044 0.000 1.252 2 P CA -0.485 62.598 63.100 -0.029 0.000 0.811 2 P CB 0.681 32.368 31.700 -0.022 0.000 1.035 3 D N 0.317 120.688 120.400 -0.049 0.000 2.390 3 D HA 0.047 4.686 4.640 -0.000 0.000 0.249 3 D C 0.887 177.145 176.300 -0.070 0.000 1.144 3 D CA -0.171 53.788 54.000 -0.068 0.000 0.880 3 D CB 0.591 41.354 40.800 -0.062 0.000 1.182 3 D HN 0.334 nan 8.370 nan 0.000 0.451 4 c N 3.079 121.621 118.600 -0.096 0.000 2.742 4 c HA 0.417 4.987 4.570 -0.000 0.000 0.284 4 c C 0.487 174.518 174.090 -0.099 0.000 1.481 4 c CA 0.120 56.392 56.329 -0.094 0.000 1.809 4 c CB 0.369 42.806 42.510 -0.122 0.000 1.991 4 c HN 0.434 nan 8.230 nan 0.000 0.660 5 V N 1.214 121.047 119.914 -0.135 0.000 3.007 5 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 5 V C -1.140 174.872 176.094 -0.137 0.000 1.120 5 V CA 0.017 62.243 62.300 -0.122 0.000 0.980 5 V CB 2.233 33.981 31.823 -0.125 0.000 1.033 5 V HN 0.573 nan 8.190 nan 0.000 0.429 6 T N 4.202 118.693 114.554 -0.106 0.000 2.881 6 T HA 0.926 5.275 4.350 -0.000 0.000 0.290 6 T C -0.107 174.543 174.700 -0.082 0.000 1.000 6 T CA 0.182 62.221 62.100 -0.102 0.000 0.978 6 T CB 1.251 70.071 68.868 -0.079 0.000 0.997 6 T HN 1.567 nan 8.240 nan 0.000 0.443 7 G N 2.015 110.765 108.800 -0.084 0.000 2.336 7 G HA2 0.366 4.326 3.960 -0.000 0.000 0.286 7 G HA3 0.366 4.326 3.960 -0.000 0.000 0.286 7 G C -1.784 173.083 174.900 -0.054 0.000 1.269 7 G CA -0.909 44.156 45.100 -0.059 0.000 0.873 7 G HN 0.616 nan 8.290 nan 0.000 0.494 8 K N -0.654 119.726 120.400 -0.035 0.000 2.090 8 K HA 0.582 4.902 4.320 -0.000 0.000 0.250 8 K C -0.320 176.259 176.600 -0.034 0.000 1.004 8 K CA -0.609 55.667 56.287 -0.018 0.000 0.919 8 K CB 2.066 34.567 32.500 0.001 0.000 1.045 8 K HN 0.187 nan 8.250 nan 0.000 0.471 9 V N 2.945 122.850 119.914 -0.016 0.000 2.372 9 V HA -0.019 4.101 4.120 -0.000 0.000 0.261 9 V C 1.454 177.530 176.094 -0.029 0.000 1.055 9 V CA 0.324 62.601 62.300 -0.039 0.000 0.930 9 V CB 0.616 32.446 31.823 0.012 0.000 1.031 9 V HN 0.808 nan 8.190 nan 0.000 0.479 10 E N 4.022 124.176 120.200 -0.077 0.000 2.077 10 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 10 E C -0.188 176.473 176.600 0.102 0.000 0.989 10 E CA 1.470 57.871 56.400 0.001 0.000 0.800 10 E CB 0.300 29.994 29.700 -0.011 0.000 0.746 10 E HN 0.817 nan 8.360 nan 0.000 0.452 11 Y N -2.750 117.557 120.300 0.011 0.000 2.687 11 Y HA 0.325 4.875 4.550 -0.000 0.000 0.338 11 Y C -1.102 174.788 175.900 -0.015 0.000 1.189 11 Y CA -1.175 56.930 58.100 0.009 0.000 1.097 11 Y CB 0.599 39.059 38.460 -0.001 0.000 1.342 11 Y HN -0.165 nan 8.280 nan 0.000 0.461 12 T N 0.035 114.689 114.554 0.165 0.000 2.908 12 T HA 0.694 5.044 4.350 -0.000 0.000 0.290 12 T C -1.311 173.362 174.700 -0.044 0.000 1.034 12 T CA -0.966 61.090 62.100 -0.073 0.000 1.010 12 T CB 2.430 71.275 68.868 -0.040 0.000 1.068 12 T HN 0.886 nan 8.240 nan 0.000 0.481 13 K N 1.254 121.457 120.400 -0.328 0.000 2.443 13 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 13 K C -1.931 174.475 176.600 -0.322 0.000 0.933 13 K CA -0.911 55.278 56.287 -0.163 0.000 0.792 13 K CB 2.064 34.556 32.500 -0.013 0.000 1.185 13 K HN 0.762 nan 8.250 nan 0.000 0.425 14 Y N 4.143 124.383 120.300 -0.100 0.000 2.341 14 Y HA 0.293 4.842 4.550 -0.001 0.000 0.340 14 Y C -0.379 175.536 175.900 0.025 0.000 0.997 14 Y CA -0.363 57.774 58.100 0.062 0.000 1.149 14 Y CB 0.730 39.284 38.460 0.158 0.000 1.171 14 Y HN 0.563 nan 8.280 nan 0.000 0.494 15 N N 3.888 122.424 118.700 -0.273 0.000 2.495 15 N HA 0.012 4.752 4.740 -0.000 0.000 0.280 15 N C 0.531 176.041 175.510 -0.001 0.000 1.168 15 N CA -0.087 52.899 53.050 -0.107 0.000 0.978 15 N CB 1.258 39.651 38.487 -0.158 0.000 1.191 15 N HN 0.863 nan 8.380 nan 0.000 0.497 16 D N 0.123 120.547 120.400 0.040 0.000 2.182 16 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 16 D C 0.457 176.791 176.300 0.058 0.000 0.986 16 D CA 1.286 55.330 54.000 0.074 0.000 0.847 16 D CB 0.039 40.861 40.800 0.038 0.000 0.942 16 D HN 0.608 nan 8.370 nan 0.000 0.467 17 D N -1.195 119.203 120.400 -0.003 0.000 2.325 17 D HA 0.009 4.649 4.640 -0.000 0.000 0.234 17 D C 0.039 176.359 176.300 0.033 0.000 1.122 17 D CA 0.043 54.047 54.000 0.007 0.000 0.850 17 D CB -0.170 40.606 40.800 -0.039 0.000 0.921 17 D HN 0.103 nan 8.370 nan 0.000 0.513 18 D N -0.685 119.717 120.400 0.004 0.000 3.028 18 D HA -0.150 4.490 4.640 -0.000 0.000 0.207 18 D C -0.157 176.099 176.300 -0.075 0.000 1.100 18 D CA 1.491 55.482 54.000 -0.015 0.000 0.995 18 D CB -1.848 39.103 40.800 0.251 0.000 1.108 18 D HN 0.593 nan 8.370 nan 0.000 0.421 19 T N -2.238 112.251 114.554 -0.108 0.000 2.928 19 T HA 0.608 4.958 4.350 -0.000 0.000 0.284 19 T C -0.143 174.519 174.700 -0.063 0.000 1.008 19 T CA -0.780 61.322 62.100 0.003 0.000 1.057 19 T CB 1.917 70.791 68.868 0.010 0.000 1.018 19 T HN 0.001 nan 8.240 nan 0.000 0.493 20 F N 1.094 120.989 119.950 -0.092 0.000 2.443 20 F HA 0.594 5.121 4.527 0.000 0.000 0.335 20 F C 0.205 176.056 175.800 0.084 0.000 1.104 20 F CA -0.447 57.515 58.000 -0.063 0.000 1.013 20 F CB 1.914 40.901 39.000 -0.022 0.000 1.136 20 F HN 0.741 nan 8.300 nan 0.000 0.470 21 T N 4.928 119.255 114.554 -0.379 0.000 2.885 21 T HA 0.695 5.044 4.350 -0.000 0.000 0.285 21 T C -0.966 173.608 174.700 -0.209 0.000 1.019 21 T CA -0.555 61.477 62.100 -0.114 0.000 1.010 21 T CB 1.647 70.491 68.868 -0.041 0.000 1.022 21 T HN 0.528 nan 8.240 nan 0.000 0.466 22 V N -0.194 119.693 119.914 -0.045 0.000 3.078 22 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 22 V C -1.231 174.690 176.094 -0.287 0.000 1.138 22 V CA -1.037 61.168 62.300 -0.158 0.000 1.007 22 V CB 2.320 34.134 31.823 -0.016 0.000 1.045 22 V HN 0.586 nan 8.190 nan 0.000 0.432 23 K N 2.031 122.145 120.400 -0.477 0.000 2.559 23 K HA 0.667 4.987 4.320 -0.000 0.000 0.249 23 K C -1.739 174.688 176.600 -0.289 0.000 0.958 23 K CA -0.391 55.616 56.287 -0.467 0.000 0.901 23 K CB 1.582 33.540 32.500 -0.903 0.000 1.124 23 K HN 0.768 nan 8.250 nan 0.000 0.437 24 V N 3.388 123.179 119.914 -0.205 0.000 2.349 24 V HA 0.504 4.623 4.120 -0.000 0.000 0.284 24 V C 0.854 176.877 176.094 -0.119 0.000 1.014 24 V CA 0.059 62.264 62.300 -0.159 0.000 0.826 24 V CB 0.629 32.339 31.823 -0.188 0.000 1.009 24 V HN 1.041 nan 8.190 nan 0.000 0.431 25 G N 5.080 113.830 108.800 -0.082 0.000 2.514 25 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 25 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 25 G C 0.543 175.420 174.900 -0.039 0.000 1.150 25 G CA 0.448 45.516 45.100 -0.054 0.000 0.959 25 G HN 0.795 nan 8.290 nan 0.000 0.556 26 D N 1.034 121.416 120.400 -0.031 0.000 2.349 26 D HA 0.190 4.830 4.640 -0.000 0.000 0.215 26 D C 0.839 177.133 176.300 -0.010 0.000 1.016 26 D CA 0.722 54.716 54.000 -0.011 0.000 0.870 26 D CB 0.237 41.035 40.800 -0.004 0.000 0.917 26 D HN 0.303 nan 8.370 nan 0.000 0.524 27 K N 0.608 120.986 120.400 -0.037 0.000 2.118 27 K HA 0.384 4.704 4.320 -0.000 0.000 0.254 27 K C -0.513 176.056 176.600 -0.051 0.000 0.961 27 K CA -0.564 55.703 56.287 -0.035 0.000 0.876 27 K CB 2.035 34.499 32.500 -0.061 0.000 1.077 27 K HN -0.094 nan 8.250 nan 0.000 0.440 28 E N 2.827 123.021 120.200 -0.010 0.000 2.186 28 E HA 0.320 4.670 4.350 -0.000 0.000 0.255 28 E C -1.161 175.467 176.600 0.046 0.000 0.881 28 E CA -0.378 56.022 56.400 -0.000 0.000 0.752 28 E CB 0.578 30.314 29.700 0.059 0.000 1.176 28 E HN 0.375 nan 8.360 nan 0.000 0.421 29 L N 4.376 125.629 121.223 0.050 0.000 2.341 29 L HA 0.636 4.976 4.340 -0.000 0.000 0.267 29 L C -0.441 176.622 176.870 0.322 0.000 1.009 29 L CA -1.188 53.738 54.840 0.143 0.000 0.819 29 L CB 1.139 43.233 42.059 0.058 0.000 1.323 29 L HN 0.444 nan 8.230 nan 0.000 0.425 30 F N -0.827 119.238 119.950 0.192 0.000 2.611 30 F HA 0.882 5.408 4.527 -0.001 0.000 0.324 30 F C -0.462 175.185 175.800 -0.254 0.000 1.061 30 F CA -0.714 57.309 58.000 0.039 0.000 0.954 30 F CB 2.075 41.064 39.000 -0.018 0.000 1.301 30 F HN 0.363 nan 8.300 nan 0.000 0.482 31 T N 0.866 115.260 114.554 -0.266 0.000 2.912 31 T HA 0.348 4.697 4.350 -0.000 0.000 0.299 31 T C -0.784 173.924 174.700 0.012 0.000 1.052 31 T CA -0.734 61.047 62.100 -0.532 0.000 0.996 31 T CB 0.947 69.186 68.868 -1.048 0.000 1.070 31 T HN 0.916 nan 8.240 nan 0.000 0.465 32 N N 3.066 121.783 118.700 0.028 0.000 2.389 32 N HA 0.129 4.869 4.740 -0.000 0.000 0.260 32 N C -0.355 175.212 175.510 0.095 0.000 1.191 32 N CA -0.801 52.339 53.050 0.148 0.000 0.885 32 N CB 0.438 39.031 38.487 0.177 0.000 1.162 32 N HN 0.110 nan 8.380 nan 0.000 0.512 33 R N 0.787 121.316 120.500 0.048 0.000 2.204 33 R HA 0.091 4.431 4.340 -0.000 0.000 0.341 33 R C 0.336 176.752 176.300 0.192 0.000 1.035 33 R CA -0.616 55.515 56.100 0.050 0.000 0.887 33 R CB 0.200 30.495 30.300 -0.008 0.000 1.114 33 R HN 0.320 nan 8.270 nan 0.000 0.473 34 W N 2.687 123.969 121.300 -0.030 0.000 2.333 34 W HA -0.204 4.456 4.660 0.001 0.000 0.316 34 W C 1.709 178.196 176.519 -0.053 0.000 1.215 34 W CA 1.354 58.680 57.345 -0.032 0.000 1.278 34 W CB -0.589 28.866 29.460 -0.008 0.000 1.154 34 W HN 0.572 nan 8.180 nan 0.000 0.486 35 N N 0.575 119.397 118.700 0.204 0.000 2.635 35 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 35 N C 1.412 176.950 175.510 0.046 0.000 1.155 35 N CA 0.903 54.008 53.050 0.093 0.000 0.927 35 N CB -0.976 37.562 38.487 0.084 0.000 0.976 35 N HN 0.279 nan 8.380 nan 0.000 0.448 36 L N -0.076 121.176 121.223 0.047 0.000 2.477 36 L HA 0.050 4.389 4.340 -0.000 0.000 0.220 36 L C 2.225 179.067 176.870 -0.048 0.000 1.106 36 L CA 0.289 55.168 54.840 0.065 0.000 0.851 36 L CB -0.038 42.088 42.059 0.112 0.000 0.994 36 L HN 0.109 nan 8.230 nan 0.000 0.462 37 Q N -0.713 118.936 119.800 -0.252 0.000 2.096 37 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 37 Q C 2.274 178.022 176.000 -0.420 0.000 0.982 37 Q CA 1.834 57.207 55.803 -0.717 0.000 0.850 37 Q CB -0.130 28.112 28.738 -0.827 0.000 0.901 37 Q HN 0.374 nan 8.270 nan 0.000 0.422 38 S N 0.950 116.527 115.700 -0.204 0.000 2.357 38 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 38 S C 2.010 176.570 174.600 -0.066 0.000 1.031 38 S CA 0.802 58.933 58.200 -0.116 0.000 0.982 38 S CB -0.194 62.957 63.200 -0.081 0.000 0.853 38 S HN 0.255 nan 8.310 nan 0.000 0.458 39 L N 1.064 122.258 121.223 -0.048 0.000 2.012 39 L HA -0.138 4.201 4.340 -0.000 0.000 0.210 39 L C 2.256 179.182 176.870 0.094 0.000 1.073 39 L CA 1.218 56.024 54.840 -0.057 0.000 0.748 39 L CB -0.787 41.246 42.059 -0.042 0.000 0.891 39 L HN 0.271 nan 8.230 nan 0.000 0.431 40 L N -0.671 120.680 121.223 0.213 0.000 2.093 40 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 40 L C 2.506 179.533 176.870 0.262 0.000 1.085 40 L CA 0.663 55.702 54.840 0.332 0.000 0.755 40 L CB -0.382 41.932 42.059 0.426 0.000 0.904 40 L HN 0.221 nan 8.230 nan 0.000 0.435 41 L N -1.349 119.987 121.223 0.188 0.000 2.201 41 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 41 L C 2.452 179.391 176.870 0.116 0.000 1.105 41 L CA 1.467 56.417 54.840 0.184 0.000 0.775 41 L CB -0.270 41.876 42.059 0.146 0.000 0.913 41 L HN 0.046 nan 8.230 nan 0.000 0.440 42 S N -0.884 114.858 115.700 0.070 0.000 2.414 42 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 42 S C 2.073 176.707 174.600 0.057 0.000 1.022 42 S CA 0.790 59.011 58.200 0.034 0.000 0.958 42 S CB -0.206 62.979 63.200 -0.024 0.000 0.797 42 S HN 0.649 nan 8.310 nan 0.000 0.493 43 A N 1.102 123.987 122.820 0.109 0.000 1.902 43 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 43 A C 2.057 179.721 177.584 0.133 0.000 1.181 43 A CA 1.578 53.719 52.037 0.173 0.000 0.623 43 A CB -0.697 18.521 19.000 0.362 0.000 0.818 43 A HN 0.542 nan 8.150 nan 0.000 0.443 44 Q N -0.408 119.475 119.800 0.137 0.000 2.002 44 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 44 Q C 2.110 178.162 176.000 0.086 0.000 0.988 44 Q CA 1.941 57.811 55.803 0.112 0.000 0.843 44 Q CB -0.263 28.558 28.738 0.138 0.000 0.908 44 Q HN 0.729 nan 8.270 nan 0.000 0.420 45 I N 0.482 121.100 120.570 0.080 0.000 2.163 45 I HA -0.271 3.898 4.170 -0.000 0.000 0.243 45 I C 2.321 178.466 176.117 0.047 0.000 1.085 45 I CA 1.770 63.105 61.300 0.059 0.000 1.347 45 I CB -0.500 37.529 38.000 0.049 0.000 1.044 45 I HN 0.380 nan 8.210 nan 0.000 0.408 46 T N -1.621 112.961 114.554 0.046 0.000 3.169 46 T HA 0.234 4.584 4.350 -0.000 0.000 0.250 46 T C 1.413 176.138 174.700 0.042 0.000 1.111 46 T CA 0.341 62.463 62.100 0.037 0.000 1.010 46 T CB -0.045 68.840 68.868 0.028 0.000 0.984 46 T HN 0.591 nan 8.240 nan 0.000 0.537 47 G N 1.854 110.685 108.800 0.051 0.000 2.225 47 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 47 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 47 G C 0.122 175.051 174.900 0.049 0.000 1.024 47 G CA 0.445 45.572 45.100 0.046 0.000 0.784 47 G HN 0.600 nan 8.290 nan 0.000 0.507 48 M N -0.254 119.388 119.600 0.069 0.000 2.167 48 M HA 0.261 4.740 4.480 -0.000 0.000 0.300 48 M C 0.775 177.112 176.300 0.063 0.000 1.171 48 M CA 0.745 56.094 55.300 0.082 0.000 1.171 48 M CB 0.340 33.027 32.600 0.146 0.000 1.396 48 M HN 0.097 nan 8.290 nan 0.000 0.466 49 T N 2.007 116.590 114.554 0.048 0.000 2.758 49 T HA 0.515 4.865 4.350 -0.000 0.000 0.285 49 T C -0.567 174.118 174.700 -0.024 0.000 0.981 49 T CA -0.707 61.396 62.100 0.005 0.000 0.965 49 T CB 0.680 69.546 68.868 -0.003 0.000 0.927 49 T HN 0.507 nan 8.240 nan 0.000 0.448 50 V N 1.875 121.738 119.914 -0.084 0.000 2.769 50 V HA 0.856 4.975 4.120 -0.000 0.000 0.312 50 V C -0.178 175.788 176.094 -0.214 0.000 1.058 50 V CA -0.627 61.552 62.300 -0.202 0.000 0.952 50 V CB 2.066 33.721 31.823 -0.280 0.000 1.019 50 V HN 0.722 nan 8.190 nan 0.000 0.445 51 T N 5.865 120.264 114.554 -0.258 0.000 2.833 51 T HA 0.556 4.906 4.350 -0.000 0.000 0.297 51 T C -0.407 174.123 174.700 -0.283 0.000 1.015 51 T CA -0.205 61.764 62.100 -0.219 0.000 0.963 51 T CB 0.609 69.386 68.868 -0.152 0.000 0.955 51 T HN 0.588 nan 8.240 nan 0.000 0.449 52 I N 3.870 124.240 120.570 -0.334 0.000 2.371 52 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 52 I C 0.543 176.490 176.117 -0.282 0.000 1.028 52 I CA -0.482 60.547 61.300 -0.451 0.000 1.345 52 I CB 0.511 38.109 38.000 -0.670 0.000 1.407 52 I HN 0.435 nan 8.210 nan 0.000 0.501 53 K N 4.192 124.473 120.400 -0.197 0.000 2.265 53 K HA 0.624 4.944 4.320 -0.000 0.000 0.267 53 K C -0.213 176.354 176.600 -0.054 0.000 0.994 53 K CA -0.428 55.797 56.287 -0.104 0.000 0.860 53 K CB 1.882 34.340 32.500 -0.068 0.000 1.099 53 K HN 0.679 nan 8.250 nan 0.000 0.448 54 T N 1.018 115.537 114.554 -0.057 0.000 3.003 54 T HA 0.150 4.500 4.350 -0.000 0.000 0.354 54 T C -0.460 174.214 174.700 -0.043 0.000 1.651 54 T CA -0.696 61.382 62.100 -0.037 0.000 1.103 54 T CB 0.972 69.820 68.868 -0.033 0.000 1.450 54 T HN 0.640 nan 8.240 nan 0.000 0.484 55 N N 1.422 120.104 118.700 -0.029 0.000 2.446 55 N HA 0.225 4.964 4.740 -0.000 0.000 0.179 55 N C 1.254 176.761 175.510 -0.004 0.000 1.054 55 N CA 0.579 53.623 53.050 -0.011 0.000 0.905 55 N CB 0.212 38.700 38.487 0.001 0.000 0.973 55 N HN 0.631 nan 8.380 nan 0.000 0.448 56 A N 0.307 123.096 122.820 -0.051 0.000 2.840 56 A HA 0.122 4.442 4.320 -0.000 0.000 0.269 56 A C 0.235 177.632 177.584 -0.310 0.000 1.439 56 A CA -0.326 51.633 52.037 -0.131 0.000 1.083 56 A CB -0.809 18.089 19.000 -0.170 0.000 1.019 56 A HN 0.405 nan 8.150 nan 0.000 0.607 57 c N 2.534 121.067 118.600 -0.112 0.000 2.894 57 c HA 0.454 5.024 4.570 -0.000 0.000 0.430 57 c C 0.224 174.308 174.090 -0.011 0.000 1.048 57 c CA 0.091 56.362 56.329 -0.097 0.000 1.158 57 c CB -2.707 39.783 42.510 -0.035 0.000 1.634 57 c HN 0.815 nan 8.230 nan 0.000 0.565 58 H N 0.365 119.436 119.070 0.003 0.000 2.987 58 H HA 0.314 4.870 4.556 -0.000 0.000 0.316 58 H C -0.689 174.657 175.328 0.031 0.000 1.380 58 H CA -0.904 55.152 56.048 0.012 0.000 1.160 58 H CB -0.259 29.513 29.762 0.017 0.000 1.865 58 H HN 0.324 nan 8.280 nan 0.000 0.521 59 N N 0.407 119.224 118.700 0.195 0.000 2.365 59 N HA 0.232 4.972 4.740 -0.000 0.000 0.265 59 N C 0.771 176.411 175.510 0.218 0.000 1.288 59 N CA 1.455 54.596 53.050 0.151 0.000 0.869 59 N CB 0.282 38.845 38.487 0.126 0.000 1.071 59 N HN 1.030 nan 8.380 nan 0.000 0.480 60 G N 1.401 110.300 108.800 0.165 0.000 2.175 60 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 60 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 60 G C 0.445 175.486 174.900 0.235 0.000 0.982 60 G CA -0.189 45.056 45.100 0.242 0.000 0.641 60 G HN 0.817 nan 8.290 nan 0.000 0.527 61 G N 0.271 109.019 108.800 -0.086 0.000 2.527 61 G HA2 0.651 4.611 3.960 -0.000 0.000 0.248 61 G HA3 0.651 4.611 3.960 -0.000 0.000 0.248 61 G C 0.705 175.421 174.900 -0.307 0.000 1.231 61 G CA 0.560 45.491 45.100 -0.282 0.000 0.838 61 G HN 1.167 nan 8.290 nan 0.000 0.570 62 G N -0.763 107.763 108.800 -0.457 0.000 2.504 62 G HA2 0.704 4.664 3.960 -0.000 0.000 0.288 62 G HA3 0.704 4.664 3.960 -0.000 0.000 0.288 62 G C -0.836 173.854 174.900 -0.350 0.000 1.182 62 G CA -0.521 44.050 45.100 -0.882 0.000 0.894 62 G HN 1.106 nan 8.290 nan 0.000 0.521 63 F N -2.154 117.531 119.950 -0.442 0.000 2.668 63 F HA 0.680 5.208 4.527 0.001 0.000 0.309 63 F C -0.041 175.664 175.800 -0.158 0.000 1.117 63 F CA -1.102 56.753 58.000 -0.241 0.000 0.951 63 F CB 1.669 40.548 39.000 -0.203 0.000 1.323 63 F HN 0.286 nan 8.300 nan 0.000 0.451 64 S N -0.306 115.441 115.700 0.080 0.000 2.904 64 S HA 0.233 4.703 4.470 -0.000 0.000 0.260 64 S C -0.771 173.908 174.600 0.132 0.000 1.000 64 S CA -0.424 57.783 58.200 0.013 0.000 1.274 64 S CB 0.132 63.308 63.200 -0.040 0.000 1.196 64 S HN 0.670 nan 8.310 nan 0.000 0.678 65 E N 1.457 121.785 120.200 0.214 0.000 2.256 65 E HA 0.648 4.998 4.350 -0.000 0.000 0.268 65 E C -1.345 175.276 176.600 0.034 0.000 0.877 65 E CA -0.586 55.873 56.400 0.099 0.000 0.757 65 E CB 2.615 32.337 29.700 0.035 0.000 1.183 65 E HN 0.001 nan 8.360 nan 0.000 0.418 66 V N 2.977 122.862 119.914 -0.048 0.000 3.049 66 V HA 0.528 4.648 4.120 -0.000 0.000 0.309 66 V C -0.608 175.303 176.094 -0.305 0.000 1.148 66 V CA -0.810 61.329 62.300 -0.269 0.000 0.990 66 V CB 2.337 33.891 31.823 -0.449 0.000 1.039 66 V HN 0.597 nan 8.190 nan 0.000 0.430 67 I N 2.368 122.711 120.570 -0.378 0.000 2.418 67 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 67 I C -1.337 174.595 176.117 -0.309 0.000 1.008 67 I CA -0.171 60.998 61.300 -0.219 0.000 1.104 67 I CB 1.702 39.634 38.000 -0.112 0.000 1.264 67 I HN 0.429 nan 8.210 nan 0.000 0.438 68 F N 6.139 126.087 119.950 -0.003 0.000 2.405 68 F HA 0.597 5.123 4.527 -0.001 0.000 0.355 68 F C 0.534 176.332 175.800 -0.003 0.000 1.121 68 F CA -0.314 57.686 58.000 -0.001 0.000 1.112 68 F CB 0.987 39.992 39.000 0.008 0.000 1.126 68 F HN 0.370 nan 8.300 nan 0.000 0.481 69 R N 0.000 120.581 120.500 0.136 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.149 56.100 0.081 0.000 0.921 69 R CB 0.000 30.319 30.300 0.032 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535