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 2awb_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MKKDIHPKYE EITASCSCGN VMKIRSTVGH DLNLDVCSKC HPFFTGKQRD DATA SEQUENCE VATGGRVDRF NKRFNIPGSK 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 175.601 176.300 -1.164 0.000 0.000 1 M CA 0.000 54.328 55.300 -1.620 0.000 0.000 1 M CB 0.000 32.116 32.600 -0.806 0.000 0.000 2 K N 0.265 120.388 120.400 -0.462 0.000 2.464 2 K HA 0.164 4.484 4.320 -0.000 0.000 0.181 2 K C -0.848 175.708 176.600 -0.074 0.000 1.786 2 K CA -0.136 56.047 56.287 -0.175 0.000 1.021 2 K CB 0.913 33.323 32.500 -0.150 0.000 1.603 2 K HN 0.081 nan 8.250 nan 0.000 0.570 3 K N 2.696 123.044 120.400 -0.085 0.000 5.464 3 K HA -0.204 4.116 4.320 -0.000 0.000 0.546 3 K C 0.525 177.098 176.600 -0.044 0.000 1.400 3 K CA 0.912 57.175 56.287 -0.040 0.000 1.316 3 K CB -0.463 32.040 32.500 0.005 0.000 1.861 3 K HN 0.453 nan 8.250 nan 0.000 0.307 4 D N 2.144 122.495 120.400 -0.080 0.000 2.157 4 D HA -0.233 4.407 4.640 -0.000 0.000 0.191 4 D C 0.844 177.093 176.300 -0.084 0.000 1.004 4 D CA 2.309 56.242 54.000 -0.111 0.000 0.854 4 D CB -0.354 40.341 40.800 -0.175 0.000 0.936 4 D HN 0.705 nan 8.370 nan 0.000 0.446 5 I N -4.872 115.671 120.570 -0.044 0.000 2.474 5 I HA 0.410 4.580 4.170 -0.000 0.000 0.294 5 I C -0.050 176.130 176.117 0.106 0.000 1.005 5 I CA -1.245 60.055 61.300 0.000 0.000 1.113 5 I CB 1.566 39.560 38.000 -0.009 0.000 1.289 5 I HN 0.103 nan 8.210 nan 0.000 0.436 6 H N 3.862 122.917 119.070 -0.024 0.000 2.680 6 H HA -0.074 4.482 4.556 0.000 0.000 0.328 6 H C -2.249 173.080 175.328 0.001 0.000 1.139 6 H CA -0.335 55.709 56.048 -0.006 0.000 1.124 6 H CB -0.462 29.301 29.762 0.002 0.000 1.584 6 H HN 0.590 nan 8.280 nan 0.000 0.410 7 P HA 0.045 nan 4.420 nan 0.000 0.260 7 P C -0.384 176.992 177.300 0.127 0.000 1.185 7 P CA 0.689 63.845 63.100 0.094 0.000 0.763 7 P CB 0.991 32.721 31.700 0.049 0.000 0.776 8 K N 2.535 122.999 120.400 0.107 0.000 2.533 8 K HA 0.621 4.941 4.320 -0.000 0.000 0.272 8 K C -1.001 175.757 176.600 0.264 0.000 0.985 8 K CA -0.658 55.711 56.287 0.137 0.000 0.876 8 K CB 2.048 34.593 32.500 0.077 0.000 1.452 8 K HN 0.425 nan 8.250 nan 0.000 0.439 9 Y N -0.330 119.973 120.300 0.005 0.000 3.035 9 Y HA 0.016 4.566 4.550 -0.000 0.000 0.388 9 Y C -0.677 175.222 175.900 -0.001 0.000 1.268 9 Y CA -0.988 57.112 58.100 -0.000 0.000 1.128 9 Y CB 0.781 39.241 38.460 0.000 0.000 1.820 9 Y HN 0.729 nan 8.280 nan 0.000 0.432 10 E N 2.475 122.277 120.200 -0.662 0.000 2.888 10 E HA -0.144 4.206 4.350 -0.000 0.000 0.225 10 E C -0.607 175.895 176.600 -0.163 0.000 1.014 10 E CA 0.461 56.605 56.400 -0.426 0.000 0.875 10 E CB -0.310 29.152 29.700 -0.395 0.000 1.034 10 E HN 0.341 nan 8.360 nan 0.000 0.432 11 E N 2.059 122.185 120.200 -0.124 0.000 2.371 11 E HA 0.272 4.622 4.350 -0.000 0.000 0.257 11 E C 0.498 177.058 176.600 -0.068 0.000 1.134 11 E CA -0.324 56.039 56.400 -0.061 0.000 0.919 11 E CB 0.855 30.531 29.700 -0.040 0.000 1.025 11 E HN 0.403 nan 8.360 nan 0.000 0.438 12 I N -1.573 118.971 120.570 -0.043 0.000 2.562 12 I HA 0.533 4.703 4.170 -0.000 0.000 0.301 12 I C 0.187 176.286 176.117 -0.030 0.000 1.003 12 I CA -0.682 60.595 61.300 -0.039 0.000 1.127 12 I CB 1.891 39.874 38.000 -0.028 0.000 1.304 12 I HN 0.510 nan 8.210 nan 0.000 0.446 13 T N 1.196 115.732 114.554 -0.030 0.000 2.618 13 T HA 0.918 5.268 4.350 -0.000 0.000 0.286 13 T C -0.527 174.160 174.700 -0.020 0.000 1.027 13 T CA -0.676 61.411 62.100 -0.022 0.000 1.063 13 T CB 1.425 70.279 68.868 -0.024 0.000 1.440 13 T HN 1.028 nan 8.240 nan 0.000 0.505 14 A N 0.125 122.935 122.820 -0.017 0.000 2.486 14 A HA 0.886 5.206 4.320 -0.000 0.000 0.289 14 A C -0.205 177.371 177.584 -0.014 0.000 1.176 14 A CA -0.798 51.231 52.037 -0.015 0.000 0.757 14 A CB 1.392 20.386 19.000 -0.011 0.000 1.337 14 A HN 0.841 nan 8.150 nan 0.000 0.423 15 S N -1.558 114.134 115.700 -0.013 0.000 2.738 15 S HA 0.661 5.131 4.470 -0.000 0.000 0.284 15 S C -0.814 173.781 174.600 -0.009 0.000 1.146 15 S CA -0.336 57.857 58.200 -0.012 0.000 0.997 15 S CB 1.117 64.310 63.200 -0.012 0.000 1.081 15 S HN 0.929 nan 8.310 nan 0.000 0.553 16 C N 1.946 121.241 119.300 -0.008 0.000 2.968 16 C HA 0.310 4.770 4.460 -0.000 0.000 0.389 16 C C 1.161 176.148 174.990 -0.006 0.000 1.068 16 C CA -0.963 58.051 59.018 -0.006 0.000 1.272 16 C CB 0.354 28.090 27.740 -0.006 0.000 1.711 16 C HN 0.994 nan 8.230 nan 0.000 0.501 17 S N -0.240 115.457 115.700 -0.005 0.000 2.650 17 S HA 0.039 4.509 4.470 -0.000 0.000 0.219 17 S C 1.264 175.862 174.600 -0.004 0.000 0.960 17 S CA 0.699 58.896 58.200 -0.005 0.000 0.925 17 S CB -0.608 62.589 63.200 -0.004 0.000 0.775 17 S HN 1.089 nan 8.310 nan 0.000 0.525 18 C N -0.639 118.658 119.300 -0.004 0.000 5.885 18 C HA -0.239 4.221 4.460 -0.000 0.000 0.328 18 C C 2.461 177.449 174.990 -0.003 0.000 2.432 18 C CA 0.420 59.436 59.018 -0.003 0.000 2.196 18 C CB -1.958 25.780 27.740 -0.003 0.000 3.235 18 C HN 0.750 nan 8.230 nan 0.000 0.261 19 G N 1.179 109.978 108.800 -0.003 0.000 2.830 19 G HA2 0.265 4.225 3.960 -0.000 0.000 0.172 19 G HA3 0.265 4.225 3.960 -0.000 0.000 0.172 19 G C 0.026 174.924 174.900 -0.003 0.000 1.782 19 G CA 1.226 46.324 45.100 -0.003 0.000 0.900 19 G HN 0.952 nan 8.290 nan 0.000 0.389 20 N N -1.429 117.269 118.700 -0.003 0.000 2.417 20 N HA 0.479 5.219 4.740 -0.000 0.000 0.274 20 N C -1.006 174.501 175.510 -0.004 0.000 0.987 20 N CA -0.223 52.826 53.050 -0.003 0.000 0.912 20 N CB 1.819 40.304 38.487 -0.003 0.000 1.177 20 N HN 0.722 nan 8.380 nan 0.000 0.490 21 V N 3.564 123.476 119.914 -0.004 0.000 2.558 21 V HA 0.218 4.338 4.120 -0.000 0.000 0.274 21 V C -1.751 174.340 176.094 -0.005 0.000 1.805 21 V CA -0.665 61.632 62.300 -0.005 0.000 0.813 21 V CB 1.249 33.069 31.823 -0.005 0.000 1.349 21 V HN 0.772 nan 8.190 nan 0.000 0.395 22 M N 4.400 123.997 119.600 -0.006 0.000 4.494 22 M HA 0.268 4.748 4.480 -0.000 0.000 0.546 22 M C -0.279 176.016 176.300 -0.007 0.000 2.065 22 M CA -0.267 55.029 55.300 -0.006 0.000 0.552 22 M CB 0.938 33.535 32.600 -0.006 0.000 1.463 22 M HN 0.700 nan 8.290 nan 0.000 0.596 23 K N 2.328 122.723 120.400 -0.008 0.000 2.436 23 K HA 0.233 4.553 4.320 -0.000 0.000 0.275 23 K C 0.308 176.901 176.600 -0.011 0.000 0.999 23 K CA -0.149 56.133 56.287 -0.009 0.000 0.980 23 K CB 0.881 33.376 32.500 -0.009 0.000 0.919 23 K HN 0.359 nan 8.250 nan 0.000 0.484 24 I N 1.726 122.289 120.570 -0.012 0.000 2.754 24 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 24 I C 0.450 176.556 176.117 -0.018 0.000 1.166 24 I CA -0.206 61.086 61.300 -0.015 0.000 1.417 24 I CB 0.666 38.658 38.000 -0.014 0.000 1.382 24 I HN 0.667 nan 8.210 nan 0.000 0.588 25 R N 3.152 123.638 120.500 -0.023 0.000 3.149 25 R HA 0.736 5.076 4.340 -0.000 0.000 0.213 25 R C -0.837 175.440 176.300 -0.038 0.000 1.639 25 R CA -0.389 55.693 56.100 -0.029 0.000 0.930 25 R CB 0.693 30.975 30.300 -0.029 0.000 2.313 25 R HN 0.933 nan 8.270 nan 0.000 0.533 26 S N -1.204 114.465 115.700 -0.050 0.000 2.669 26 S HA 0.254 4.724 4.470 -0.000 0.000 0.304 26 S C -1.021 173.523 174.600 -0.093 0.000 1.021 26 S CA -0.274 57.884 58.200 -0.070 0.000 0.854 26 S CB 0.617 63.776 63.200 -0.069 0.000 1.048 26 S HN 0.625 nan 8.310 nan 0.000 0.452 27 T N 1.949 116.432 114.554 -0.119 0.000 2.906 27 T HA 0.862 5.212 4.350 -0.000 0.000 0.283 27 T C 0.930 175.482 174.700 -0.247 0.000 1.098 27 T CA 0.533 62.547 62.100 -0.143 0.000 0.960 27 T CB 0.858 69.658 68.868 -0.114 0.000 1.776 27 T HN 1.606 nan 8.240 nan 0.000 0.594 28 V N -3.071 116.679 119.914 -0.275 0.000 5.138 28 V HA 0.671 4.791 4.120 -0.000 0.000 0.125 28 V C 1.158 177.091 176.094 -0.268 0.000 1.240 28 V CA 0.442 62.467 62.300 -0.460 0.000 0.974 28 V CB -0.738 30.906 31.823 -0.298 0.000 1.164 28 V HN 1.407 nan 8.190 nan 0.000 0.660 29 G N 0.326 109.062 108.800 -0.106 0.000 2.253 29 G HA2 0.189 4.149 3.960 -0.000 0.000 0.190 29 G HA3 0.189 4.149 3.960 -0.000 0.000 0.190 29 G C -1.162 173.726 174.900 -0.020 0.000 1.274 29 G CA 0.101 45.214 45.100 0.020 0.000 1.275 29 G HN 1.001 nan 8.290 nan 0.000 0.518 30 H N 0.807 119.917 119.070 0.066 0.000 2.856 30 H HA 0.410 4.966 4.556 -0.000 0.000 0.355 30 H C -0.141 175.229 175.328 0.070 0.000 1.079 30 H CA -0.509 55.571 56.048 0.053 0.000 1.240 30 H CB 2.349 32.125 29.762 0.023 0.000 1.701 30 H HN 0.491 nan 8.280 nan 0.000 0.527 31 D N 1.750 122.243 120.400 0.155 0.000 1.825 31 D HA 0.041 4.681 4.640 -0.000 0.000 0.312 31 D C 0.405 176.779 176.300 0.123 0.000 1.066 31 D CA 0.356 54.426 54.000 0.118 0.000 0.826 31 D CB 0.492 41.344 40.800 0.086 0.000 1.144 31 D HN 0.299 nan 8.370 nan 0.000 0.392 32 L N -0.245 121.042 121.223 0.107 0.000 0.585 32 L HA -0.221 4.119 4.340 -0.000 0.000 0.356 32 L C -0.567 176.360 176.870 0.094 0.000 0.995 32 L CA 0.611 55.509 54.840 0.097 0.000 1.223 32 L CB -1.608 40.509 42.059 0.097 0.000 0.010 32 L HN 0.797 nan 8.230 nan 0.000 0.091 33 N N 0.700 119.463 118.700 0.105 0.000 2.929 33 N HA 0.627 5.367 4.740 -0.000 0.000 0.245 33 N C -0.824 174.788 175.510 0.169 0.000 1.081 33 N CA -0.698 52.438 53.050 0.144 0.000 1.048 33 N CB 1.820 40.434 38.487 0.212 0.000 1.629 33 N HN 0.574 nan 8.380 nan 0.000 0.598 34 L N -0.091 121.230 121.223 0.163 0.000 3.080 34 L HA 0.571 4.911 4.340 -0.000 0.000 0.223 34 L C -0.928 176.070 176.870 0.214 0.000 1.949 34 L CA -0.795 54.145 54.840 0.166 0.000 2.355 34 L CB -0.340 41.784 42.059 0.108 0.000 2.276 34 L HN 0.387 nan 8.230 nan 0.000 0.601 35 D N 0.717 121.230 120.400 0.189 0.000 10.695 35 D HA 0.003 4.643 4.640 -0.000 0.000 0.330 35 D C -1.033 175.430 176.300 0.271 0.000 3.085 35 D CA 0.799 54.947 54.000 0.247 0.000 2.708 35 D CB -0.206 40.745 40.800 0.252 0.000 1.181 35 D HN 0.456 nan 8.370 nan 0.000 0.923 36 V N -0.925 119.167 119.914 0.296 0.000 2.624 36 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 36 V C 0.030 176.304 176.094 0.301 0.000 1.077 36 V CA -1.057 61.391 62.300 0.248 0.000 0.905 36 V CB 1.735 33.648 31.823 0.151 0.000 1.025 36 V HN 0.915 nan 8.190 nan 0.000 0.440 37 C N 3.972 123.395 119.300 0.205 0.000 2.566 37 C HA 0.491 4.951 4.460 -0.000 0.000 0.393 37 C C 1.785 176.826 174.990 0.084 0.000 1.309 37 C CA 0.853 59.892 59.018 0.036 0.000 1.801 37 C CB 0.320 27.952 27.740 -0.179 0.000 2.493 37 C HN 1.212 nan 8.230 nan 0.000 0.575 38 S N 3.878 119.664 115.700 0.142 0.000 2.840 38 S HA 0.154 4.624 4.470 -0.000 0.000 0.235 38 S C 1.162 175.792 174.600 0.050 0.000 0.968 38 S CA 0.508 58.790 58.200 0.136 0.000 1.026 38 S CB -0.651 62.679 63.200 0.217 0.000 0.788 38 S HN 0.885 nan 8.310 nan 0.000 0.487 39 K N -0.514 119.874 120.400 -0.019 0.000 2.483 39 K HA 0.253 4.573 4.320 -0.000 0.000 0.206 39 K C 0.359 176.936 176.600 -0.039 0.000 1.086 39 K CA 0.391 56.645 56.287 -0.055 0.000 1.052 39 K CB 0.670 33.084 32.500 -0.143 0.000 0.904 39 K HN 0.627 nan 8.250 nan 0.000 0.557 40 C N -2.920 116.400 119.300 0.033 0.000 3.337 40 C HA 0.287 4.747 4.460 -0.000 0.000 0.178 40 C C -0.307 174.849 174.990 0.277 0.000 2.610 40 C CA -0.618 58.471 59.018 0.117 0.000 0.969 40 C CB 0.472 28.264 27.740 0.087 0.000 1.343 40 C HN 0.288 nan 8.230 nan 0.000 0.676 41 H N 1.754 120.977 119.070 0.254 0.000 3.017 41 H HA 0.576 5.132 4.556 -0.000 0.000 0.346 41 H C -3.058 172.482 175.328 0.354 0.000 1.286 41 H CA -1.022 55.173 56.048 0.245 0.000 1.120 41 H CB 2.123 31.986 29.762 0.168 0.000 1.860 41 H HN 0.203 nan 8.280 nan 0.000 0.542 42 P HA 0.054 nan 4.420 nan 0.000 0.252 42 P C -0.863 176.578 177.300 0.235 0.000 1.694 42 P CA 0.299 63.409 63.100 0.018 0.000 1.163 42 P CB -1.049 30.555 31.700 -0.160 0.000 1.934 43 F N 3.682 123.713 119.950 0.136 0.000 2.443 43 F HA 0.318 4.845 4.527 0.000 0.000 0.353 43 F C 1.200 177.177 175.800 0.294 0.000 1.101 43 F CA -0.481 57.664 58.000 0.242 0.000 1.226 43 F CB 0.041 39.165 39.000 0.207 0.000 1.140 43 F HN 0.187 nan 8.300 nan 0.000 0.557 44 F N -0.323 119.781 119.950 0.256 0.000 2.671 44 F HA 0.887 5.414 4.527 0.000 0.000 0.373 44 F C -0.306 175.588 175.800 0.156 0.000 1.122 44 F CA -0.825 57.277 58.000 0.171 0.000 1.082 44 F CB 1.870 40.925 39.000 0.091 0.000 1.399 44 F HN 0.414 nan 8.300 nan 0.000 0.509 45 T N -0.568 113.807 114.554 -0.298 0.000 3.033 45 T HA 0.453 4.803 4.350 -0.000 0.000 0.362 45 T C -1.062 173.590 174.700 -0.080 0.000 1.723 45 T CA -0.276 61.590 62.100 -0.391 0.000 1.110 45 T CB 0.814 69.521 68.868 -0.269 0.000 1.515 45 T HN 1.294 nan 8.240 nan 0.000 0.484 46 G N 4.168 112.921 108.800 -0.078 0.000 2.338 46 G HA2 0.588 4.548 3.960 -0.000 0.000 0.295 46 G HA3 0.588 4.548 3.960 -0.000 0.000 0.295 46 G C -0.369 174.520 174.900 -0.020 0.000 1.132 46 G CA -0.366 44.741 45.100 0.012 0.000 0.922 46 G HN 0.735 nan 8.290 nan 0.000 0.427 47 K N 2.107 122.514 120.400 0.012 0.000 2.482 47 K HA 0.459 4.779 4.320 -0.000 0.000 0.257 47 K C -0.678 175.942 176.600 0.033 0.000 0.969 47 K CA -0.922 55.368 56.287 0.005 0.000 0.842 47 K CB 1.614 34.113 32.500 -0.002 0.000 1.359 47 K HN 0.404 nan 8.250 nan 0.000 0.441 48 Q N 1.138 120.956 119.800 0.029 0.000 2.584 48 Q HA 0.039 4.379 4.340 -0.000 0.000 0.218 48 Q C 1.016 177.016 176.000 0.000 0.000 1.079 48 Q CA 0.377 56.211 55.803 0.051 0.000 1.008 48 Q CB 0.936 29.687 28.738 0.022 0.000 1.267 48 Q HN 0.786 nan 8.270 nan 0.000 0.586 49 R N 0.766 121.235 120.500 -0.052 0.000 2.051 49 R HA -0.119 4.221 4.340 -0.000 0.000 0.225 49 R C 1.148 177.397 176.300 -0.086 0.000 1.155 49 R CA 1.870 57.901 56.100 -0.114 0.000 0.945 49 R CB -0.303 29.832 30.300 -0.275 0.000 0.840 49 R HN 0.633 nan 8.270 nan 0.000 0.432 50 D N -0.194 120.145 120.400 -0.102 0.000 2.411 50 D HA -0.076 4.564 4.640 -0.000 0.000 0.226 50 D C 1.262 177.514 176.300 -0.079 0.000 0.988 50 D CA 0.420 54.370 54.000 -0.083 0.000 0.938 50 D CB 0.402 41.142 40.800 -0.099 0.000 0.883 50 D HN 0.085 nan 8.370 nan 0.000 0.525 51 V N -0.555 119.316 119.914 -0.071 0.000 2.949 51 V HA 0.084 4.204 4.120 -0.000 0.000 0.245 51 V C 2.123 178.225 176.094 0.012 0.000 1.086 51 V CA 1.081 63.361 62.300 -0.033 0.000 1.097 51 V CB 0.229 32.030 31.823 -0.037 0.000 0.762 51 V HN 0.212 nan 8.190 nan 0.000 0.470 52 A N -0.529 122.292 122.820 0.003 0.000 1.855 52 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 52 A C 1.757 179.358 177.584 0.029 0.000 1.191 52 A CA 2.000 54.050 52.037 0.022 0.000 0.613 52 A CB -0.659 18.349 19.000 0.012 0.000 0.829 52 A HN 0.457 nan 8.150 nan 0.000 0.442 53 T N -1.963 112.597 114.554 0.010 0.000 2.900 53 T HA 0.436 4.786 4.350 -0.000 0.000 0.307 53 T C 1.156 175.880 174.700 0.039 0.000 1.065 53 T CA 1.287 63.397 62.100 0.016 0.000 1.105 53 T CB 0.652 69.519 68.868 -0.000 0.000 0.979 53 T HN 1.731 nan 8.240 nan 0.000 0.544 54 G N 3.333 112.163 108.800 0.049 0.000 3.642 54 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.205 54 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.205 54 G C 1.339 176.281 174.900 0.069 0.000 1.526 54 G CA 0.343 45.483 45.100 0.067 0.000 1.097 54 G HN 1.269 nan 8.290 nan 0.000 0.596 55 G N 1.218 110.064 108.800 0.078 0.000 2.453 55 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.215 55 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.215 55 G C 1.637 176.618 174.900 0.136 0.000 1.201 55 G CA 2.024 47.187 45.100 0.104 0.000 0.784 55 G HN 1.151 nan 8.290 nan 0.000 0.545 56 R N 0.318 120.878 120.500 0.100 0.000 2.357 56 R HA 0.165 4.505 4.340 -0.000 0.000 0.202 56 R C 1.673 177.991 176.300 0.030 0.000 1.047 56 R CA 0.685 56.816 56.100 0.052 0.000 1.034 56 R CB -0.247 30.050 30.300 -0.004 0.000 0.875 56 R HN 0.274 nan 8.270 nan 0.000 0.473 57 V N 0.492 120.435 119.914 0.048 0.000 2.379 57 V HA -0.062 4.058 4.120 -0.000 0.000 0.243 57 V C 1.090 177.209 176.094 0.042 0.000 1.035 57 V CA 1.842 64.163 62.300 0.034 0.000 1.035 57 V CB -0.027 31.817 31.823 0.036 0.000 0.673 57 V HN 0.423 nan 8.190 nan 0.000 0.457 58 D N -2.367 118.072 120.400 0.064 0.000 2.825 58 D HA 0.130 4.770 4.640 -0.000 0.000 0.294 58 D C 1.012 177.364 176.300 0.087 0.000 1.651 58 D CA 0.054 54.095 54.000 0.068 0.000 0.847 58 D CB 0.592 41.419 40.800 0.043 0.000 1.389 58 D HN 0.338 nan 8.370 nan 0.000 0.426 59 R N -0.585 119.989 120.500 0.123 0.000 2.350 59 R HA 0.337 4.677 4.340 -0.000 0.000 0.116 59 R C 1.160 177.598 176.300 0.230 0.000 1.612 59 R CA 0.004 56.176 56.100 0.120 0.000 1.379 59 R CB 0.028 30.378 30.300 0.083 0.000 1.174 59 R HN -0.060 nan 8.270 nan 0.000 0.442 60 F N 0.625 120.593 119.950 0.031 0.000 2.574 60 F HA -0.426 4.101 4.527 -0.000 0.000 0.630 60 F C 0.567 176.405 175.800 0.064 0.000 0.496 60 F CA 2.365 60.391 58.000 0.043 0.000 0.836 60 F CB -1.043 37.977 39.000 0.032 0.000 1.679 60 F HN 0.531 nan 8.300 nan 0.000 0.260 61 N N -0.528 117.994 118.700 -0.297 0.000 2.297 61 N HA 0.021 4.761 4.740 -0.000 0.000 0.247 61 N C 0.760 176.199 175.510 -0.118 0.000 1.138 61 N CA 0.178 52.999 53.050 -0.383 0.000 0.813 61 N CB 0.324 38.498 38.487 -0.521 0.000 1.496 61 N HN 0.211 nan 8.380 nan 0.000 0.480 62 K N 1.356 121.731 120.400 -0.041 0.000 2.611 62 K HA -0.010 4.310 4.320 -0.000 0.000 0.193 62 K C 1.101 177.706 176.600 0.008 0.000 1.026 62 K CA 0.394 56.678 56.287 -0.006 0.000 1.063 62 K CB 0.430 32.942 32.500 0.020 0.000 0.839 62 K HN 0.176 nan 8.250 nan 0.000 0.505 63 R N -0.998 119.509 120.500 0.013 0.000 2.412 63 R HA 0.189 4.529 4.340 -0.000 0.000 0.212 63 R C 1.540 177.844 176.300 0.006 0.000 0.878 63 R CA 0.033 56.137 56.100 0.007 0.000 1.022 63 R CB -0.468 29.836 30.300 0.005 0.000 1.265 63 R HN -0.018 nan 8.270 nan 0.000 0.620 64 F N 2.377 122.260 119.950 -0.110 0.000 2.236 64 F HA -0.280 4.247 4.527 -0.000 0.000 0.302 64 F C 1.256 176.998 175.800 -0.096 0.000 1.073 64 F CA 2.246 60.173 58.000 -0.121 0.000 1.336 64 F CB -0.088 38.796 39.000 -0.192 0.000 1.040 64 F HN 0.301 nan 8.300 nan 0.000 0.507 65 N N 0.625 119.398 118.700 0.122 0.000 2.132 65 N HA -0.267 4.473 4.740 -0.000 0.000 0.191 65 N C 1.584 177.111 175.510 0.029 0.000 1.015 65 N CA 2.008 55.094 53.050 0.062 0.000 0.864 65 N CB -0.668 37.831 38.487 0.020 0.000 1.006 65 N HN 0.213 nan 8.380 nan 0.000 0.430 66 I N 0.294 120.861 120.570 -0.006 0.000 2.202 66 I HA -0.044 4.126 4.170 -0.000 0.000 0.242 66 I C -0.565 175.528 176.117 -0.039 0.000 1.091 66 I CA 0.853 62.138 61.300 -0.026 0.000 1.368 66 I CB -2.527 35.449 38.000 -0.041 0.000 1.058 66 I HN 0.036 nan 8.210 nan 0.000 0.410 67 P HA -0.104 nan 4.420 nan 0.000 0.220 67 P C 1.806 179.103 177.300 -0.005 0.000 1.144 67 P CA 1.692 64.724 63.100 -0.114 0.000 0.800 67 P CB -0.209 31.286 31.700 -0.342 0.000 0.772 68 G N 0.141 108.976 108.800 0.059 0.000 2.545 68 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 68 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 68 G C 0.787 175.706 174.900 0.032 0.000 1.218 68 G CA 1.010 46.155 45.100 0.075 0.000 0.787 68 G HN 0.380 nan 8.290 nan 0.000 0.571 69 S N 1.710 117.418 115.700 0.014 0.000 3.811 69 S HA 0.345 4.815 4.470 -0.000 0.000 0.205 69 S C 0.487 175.083 174.600 -0.006 0.000 1.445 69 S CA -0.364 57.838 58.200 0.004 0.000 1.097 69 S CB -0.280 62.920 63.200 -0.000 0.000 1.350 69 S HN 0.750 nan 8.310 nan 0.000 0.471 70 K N 0.000 120.395 120.400 -0.008 0.000 2.780 70 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 70 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 70 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543