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 1ppj_1_H DATA FIRST_RESID 13 DATA SEQUENCE LVDPLTTVRE QcEQLEKCVK ARERLELcDE RVSSRSQTEE DcTEELLDFL DATA SEQUENCE HARDHcVAHK LFNSLK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.871 176.870 0.002 0.000 1.165 13 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 13 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 14 V N 3.932 123.847 119.914 0.002 0.000 2.378 14 V HA 0.431 4.551 4.120 0.000 0.000 0.288 14 V C -0.467 175.629 176.094 0.004 0.000 1.016 14 V CA -0.615 61.687 62.300 0.004 0.000 0.840 14 V CB 1.574 33.401 31.823 0.006 0.000 0.994 14 V HN 0.764 nan 8.190 nan 0.000 0.431 15 D N 6.796 127.199 120.400 0.006 0.000 2.371 15 D HA 0.190 4.830 4.640 0.000 0.000 0.256 15 D C -1.553 174.753 176.300 0.011 0.000 1.193 15 D CA -1.761 52.242 54.000 0.006 0.000 0.881 15 D CB 2.184 42.989 40.800 0.008 0.000 1.143 15 D HN 0.211 nan 8.370 nan 0.000 0.473 16 P HA -0.158 nan 4.420 nan 0.000 0.218 16 P C 1.530 178.845 177.300 0.025 0.000 1.146 16 P CA 0.411 63.522 63.100 0.017 0.000 0.813 16 P CB 0.193 31.904 31.700 0.017 0.000 0.778 17 L N -0.761 120.478 121.223 0.027 0.000 2.079 17 L HA -0.170 4.170 4.340 0.000 0.000 0.210 17 L C 1.973 178.859 176.870 0.027 0.000 1.081 17 L CA 2.178 57.037 54.840 0.031 0.000 0.752 17 L CB -1.565 40.513 42.059 0.032 0.000 0.896 17 L HN -0.039 nan 8.230 nan 0.000 0.433 18 T N -1.206 113.362 114.554 0.024 0.000 2.737 18 T HA -0.154 4.196 4.350 0.000 0.000 0.265 18 T C 1.702 176.418 174.700 0.026 0.000 1.038 18 T CA 1.924 64.039 62.100 0.025 0.000 1.144 18 T CB -0.490 68.391 68.868 0.022 0.000 0.866 18 T HN 0.465 nan 8.240 nan 0.000 0.434 19 T N 2.095 116.662 114.554 0.022 0.000 2.652 19 T HA -0.096 4.254 4.350 0.000 0.000 0.267 19 T C 2.199 176.913 174.700 0.023 0.000 1.039 19 T CA 1.175 63.288 62.100 0.022 0.000 1.153 19 T CB -0.687 68.192 68.868 0.019 0.000 0.863 19 T HN 0.154 nan 8.240 nan 0.000 0.428 20 V N 1.349 121.277 119.914 0.023 0.000 2.343 20 V HA -0.171 3.949 4.120 0.000 0.000 0.247 20 V C 2.657 178.759 176.094 0.013 0.000 1.051 20 V CA 1.603 63.915 62.300 0.020 0.000 1.036 20 V CB -0.631 31.206 31.823 0.025 0.000 0.654 20 V HN 0.358 nan 8.190 nan 0.000 0.451 21 R N -0.187 120.323 120.500 0.016 0.000 2.081 21 R HA -0.171 4.169 4.340 0.000 0.000 0.235 21 R C 2.370 178.690 176.300 0.033 0.000 1.131 21 R CA 1.757 57.866 56.100 0.015 0.000 0.960 21 R CB -0.276 30.041 30.300 0.028 0.000 0.856 21 R HN 0.629 nan 8.270 nan 0.000 0.436 22 E N 0.399 120.622 120.200 0.039 0.000 2.077 22 E HA -0.240 4.110 4.350 0.000 0.000 0.193 22 E C 2.127 178.751 176.600 0.039 0.000 0.989 22 E CA 1.286 57.713 56.400 0.045 0.000 0.800 22 E CB 0.010 29.732 29.700 0.037 0.000 0.746 22 E HN 0.448 nan 8.360 nan 0.000 0.452 23 Q N -0.019 119.797 119.800 0.027 0.000 2.079 23 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 23 Q C 2.430 178.442 176.000 0.020 0.000 0.974 23 Q CA 1.284 57.100 55.803 0.023 0.000 0.840 23 Q CB -0.214 28.535 28.738 0.018 0.000 0.898 23 Q HN 0.305 nan 8.270 nan 0.000 0.430 24 c N 1.924 120.529 118.600 0.009 0.000 2.425 24 c HA -0.104 4.466 4.570 0.000 0.000 0.277 24 c C 2.121 176.212 174.090 0.000 0.000 1.280 24 c CA 1.137 57.460 56.329 -0.010 0.000 1.744 24 c CB -0.941 41.543 42.510 -0.044 0.000 1.989 24 c HN 0.583 nan 8.230 nan 0.000 0.491 25 E N 0.246 120.467 120.200 0.036 0.000 2.512 25 E HA -0.101 4.249 4.350 0.000 0.000 0.195 25 E C 1.359 178.023 176.600 0.106 0.000 1.083 25 E CA 0.361 56.825 56.400 0.107 0.000 0.873 25 E CB -0.262 29.586 29.700 0.247 0.000 0.897 25 E HN 0.618 nan 8.360 nan 0.000 0.514 26 Q N 0.605 120.441 119.800 0.061 0.000 2.354 26 Q HA 0.154 4.494 4.340 0.000 0.000 0.203 26 Q C 0.989 177.014 176.000 0.043 0.000 0.933 26 Q CA 0.263 56.096 55.803 0.050 0.000 0.901 26 Q CB 0.168 28.927 28.738 0.035 0.000 1.007 26 Q HN 0.401 nan 8.270 nan 0.000 0.495 27 L N 1.847 123.091 121.223 0.035 0.000 2.514 27 L HA -0.059 4.281 4.340 0.000 0.000 0.280 27 L C 1.917 178.809 176.870 0.035 0.000 1.223 27 L CA 0.066 54.922 54.840 0.026 0.000 0.864 27 L CB 0.173 42.237 42.059 0.010 0.000 1.118 27 L HN 0.249 nan 8.230 nan 0.000 0.494 28 E N 2.807 123.023 120.200 0.027 0.000 2.086 28 E HA -0.298 4.052 4.350 0.000 0.000 0.200 28 E C 1.920 178.541 176.600 0.036 0.000 1.012 28 E CA 2.132 58.549 56.400 0.028 0.000 0.812 28 E CB 0.128 29.839 29.700 0.018 0.000 0.743 28 E HN 0.598 nan 8.360 nan 0.000 0.453 29 K N -0.251 120.165 120.400 0.025 0.000 2.063 29 K HA -0.175 4.145 4.320 0.000 0.000 0.208 29 K C 2.189 178.828 176.600 0.066 0.000 1.048 29 K CA 1.715 58.018 56.287 0.027 0.000 0.928 29 K CB -0.137 32.362 32.500 -0.001 0.000 0.713 29 K HN 0.290 nan 8.250 nan 0.000 0.442 30 C N -0.145 119.202 119.300 0.078 0.000 2.466 30 C HA -0.074 4.386 4.460 0.000 0.000 0.278 30 C C 2.618 177.767 174.990 0.264 0.000 1.288 30 C CA 0.679 59.806 59.018 0.181 0.000 1.722 30 C CB -0.772 27.043 27.740 0.125 0.000 2.017 30 C HN 0.529 nan 8.230 nan 0.000 0.488 31 V N 0.659 120.662 119.914 0.148 0.000 2.343 31 V HA -0.177 3.943 4.120 0.000 0.000 0.247 31 V C 2.342 178.479 176.094 0.073 0.000 1.051 31 V CA 1.877 64.236 62.300 0.099 0.000 1.036 31 V CB -0.784 31.074 31.823 0.059 0.000 0.654 31 V HN 0.372 nan 8.190 nan 0.000 0.451 32 K N 1.613 122.055 120.400 0.070 0.000 2.009 32 K HA -0.039 4.281 4.320 0.000 0.000 0.210 32 K C 2.521 179.158 176.600 0.061 0.000 1.049 32 K CA 1.994 58.311 56.287 0.050 0.000 0.929 32 K CB -1.244 31.281 32.500 0.041 0.000 0.714 32 K HN 0.620 nan 8.250 nan 0.000 0.440 33 A N 1.666 124.554 122.820 0.113 0.000 1.933 33 A HA -0.197 4.123 4.320 0.000 0.000 0.218 33 A C 2.299 179.935 177.584 0.087 0.000 1.175 33 A CA 1.776 53.901 52.037 0.145 0.000 0.628 33 A CB -0.494 18.664 19.000 0.263 0.000 0.814 33 A HN 0.334 nan 8.150 nan 0.000 0.444 34 R N -0.177 120.354 120.500 0.052 0.000 2.096 34 R HA -0.159 4.181 4.340 0.000 0.000 0.235 34 R C 1.929 178.158 176.300 -0.119 0.000 1.127 34 R CA 1.770 57.747 56.100 -0.205 0.000 0.968 34 R CB -0.258 29.899 30.300 -0.237 0.000 0.861 34 R HN 0.678 nan 8.270 nan 0.000 0.440 35 E N -0.293 119.881 120.200 -0.044 0.000 2.106 35 E HA -0.148 4.203 4.350 0.000 0.000 0.192 35 E C 2.169 178.752 176.600 -0.029 0.000 0.984 35 E CA 0.977 57.357 56.400 -0.034 0.000 0.806 35 E CB 0.098 29.791 29.700 -0.012 0.000 0.750 35 E HN 0.331 nan 8.360 nan 0.000 0.458 36 R N 0.182 120.674 120.500 -0.015 0.000 2.090 36 R HA -0.096 4.244 4.340 0.000 0.000 0.228 36 R C 2.402 178.689 176.300 -0.021 0.000 1.110 36 R CA 0.609 56.703 56.100 -0.009 0.000 0.973 36 R CB -0.280 30.026 30.300 0.009 0.000 0.869 36 R HN 0.131 nan 8.270 nan 0.000 0.440 37 L N 1.705 122.903 121.223 -0.041 0.000 2.005 37 L HA -0.129 4.211 4.340 0.000 0.000 0.207 37 L C 1.765 178.596 176.870 -0.066 0.000 1.072 37 L CA 1.852 56.656 54.840 -0.060 0.000 0.744 37 L CB -0.416 41.569 42.059 -0.123 0.000 0.895 37 L HN 0.060 nan 8.230 nan 0.000 0.433 38 E N -0.793 119.357 120.200 -0.083 0.000 2.160 38 E HA -0.252 4.098 4.350 0.000 0.000 0.195 38 E C 2.093 178.667 176.600 -0.043 0.000 0.991 38 E CA 1.292 57.652 56.400 -0.068 0.000 0.810 38 E CB -0.255 29.402 29.700 -0.071 0.000 0.742 38 E HN 0.349 nan 8.360 nan 0.000 0.466 39 L N 0.629 121.831 121.223 -0.035 0.000 2.056 39 L HA -0.152 4.188 4.340 0.000 0.000 0.207 39 L C 2.360 179.218 176.870 -0.020 0.000 1.078 39 L CA 1.505 56.331 54.840 -0.023 0.000 0.749 39 L CB -0.790 41.259 42.059 -0.017 0.000 0.901 39 L HN 0.281 nan 8.230 nan 0.000 0.433 40 c N -0.307 118.281 118.600 -0.020 0.000 2.429 40 c HA -0.165 4.405 4.570 0.000 0.000 0.277 40 c C 2.508 176.587 174.090 -0.017 0.000 1.262 40 c CA 0.986 57.306 56.329 -0.015 0.000 1.733 40 c CB -0.992 41.511 42.510 -0.012 0.000 2.010 40 c HN 0.598 nan 8.230 nan 0.000 0.483 41 D N 0.290 120.676 120.400 -0.024 0.000 2.106 41 D HA -0.180 4.460 4.640 0.000 0.000 0.191 41 D C 2.096 178.384 176.300 -0.019 0.000 0.997 41 D CA 1.701 55.687 54.000 -0.024 0.000 0.834 41 D CB -0.635 40.145 40.800 -0.033 0.000 0.956 41 D HN 0.690 nan 8.370 nan 0.000 0.448 42 E N 0.366 120.554 120.200 -0.020 0.000 2.038 42 E HA -0.207 4.143 4.350 0.000 0.000 0.195 42 E C 2.226 178.818 176.600 -0.012 0.000 1.000 42 E CA 0.816 57.206 56.400 -0.016 0.000 0.803 42 E CB 0.088 29.778 29.700 -0.016 0.000 0.750 42 E HN 0.087 nan 8.360 nan 0.000 0.448 43 R N 0.185 120.678 120.500 -0.011 0.000 2.080 43 R HA -0.176 4.164 4.340 0.000 0.000 0.236 43 R C 2.247 178.542 176.300 -0.007 0.000 1.137 43 R CA 1.871 57.966 56.100 -0.009 0.000 0.943 43 R CB -0.339 29.956 30.300 -0.008 0.000 0.846 43 R HN 0.079 nan 8.270 nan 0.000 0.431 44 V N 1.050 120.959 119.914 -0.008 0.000 2.307 44 V HA -0.239 3.881 4.120 0.000 0.000 0.245 44 V C 2.476 178.566 176.094 -0.006 0.000 1.045 44 V CA 2.054 64.350 62.300 -0.006 0.000 1.024 44 V CB -0.475 31.344 31.823 -0.006 0.000 0.651 44 V HN 0.639 nan 8.190 nan 0.000 0.449 45 S N 1.065 116.760 115.700 -0.008 0.000 2.399 45 S HA -0.181 4.289 4.470 0.000 0.000 0.231 45 S C 1.937 176.533 174.600 -0.006 0.000 1.022 45 S CA 1.449 59.644 58.200 -0.007 0.000 0.983 45 S CB -0.746 62.448 63.200 -0.009 0.000 0.803 45 S HN 0.714 nan 8.310 nan 0.000 0.480 46 S N 1.007 116.703 115.700 -0.007 0.000 2.660 46 S HA 0.171 4.641 4.470 0.000 0.000 0.228 46 S C 0.400 174.997 174.600 -0.005 0.000 0.966 46 S CA -0.671 57.526 58.200 -0.006 0.000 0.940 46 S CB -0.345 62.852 63.200 -0.006 0.000 0.773 46 S HN 0.541 nan 8.310 nan 0.000 0.535 47 R N 0.241 120.738 120.500 -0.004 0.000 2.534 47 R HA 0.480 4.820 4.340 0.000 0.000 0.301 47 R C 0.804 177.102 176.300 -0.003 0.000 0.961 47 R CA -0.110 55.988 56.100 -0.003 0.000 0.871 47 R CB 1.528 31.826 30.300 -0.003 0.000 1.170 47 R HN 0.170 nan 8.270 nan 0.000 0.446 48 S N 2.191 117.890 115.700 -0.002 0.000 2.362 48 S HA -0.035 4.435 4.470 0.000 0.000 0.221 48 S C 0.157 174.756 174.600 -0.001 0.000 1.032 48 S CA 1.108 59.306 58.200 -0.002 0.000 0.973 48 S CB 0.326 63.525 63.200 -0.002 0.000 0.849 48 S HN 0.574 nan 8.310 nan 0.000 0.465 49 Q N 0.486 120.285 119.800 -0.001 0.000 2.325 49 Q HA 0.595 4.935 4.340 0.000 0.000 0.270 49 Q C -1.159 174.841 176.000 -0.001 0.000 1.020 49 Q CA -0.360 55.442 55.803 -0.001 0.000 0.785 49 Q CB 2.131 30.869 28.738 -0.001 0.000 1.259 49 Q HN 0.267 nan 8.270 nan 0.000 0.452 50 T N 0.024 114.577 114.554 -0.001 0.000 2.907 50 T HA 0.102 4.452 4.350 0.000 0.000 0.344 50 T C -0.904 173.795 174.700 -0.000 0.000 1.675 50 T CA -0.481 61.619 62.100 -0.001 0.000 1.076 50 T CB 1.177 70.044 68.868 -0.001 0.000 1.483 50 T HN 0.778 nan 8.240 nan 0.000 0.487 51 E N 1.296 121.496 120.200 -0.000 0.000 2.498 51 E HA 0.277 4.627 4.350 0.000 0.000 0.203 51 E C 0.413 177.014 176.600 0.001 0.000 1.013 51 E CA -0.464 55.936 56.400 0.001 0.000 0.927 51 E CB 0.693 30.394 29.700 0.001 0.000 1.012 51 E HN 0.617 nan 8.360 nan 0.000 0.482 52 E N 1.863 122.063 120.200 0.000 0.000 2.319 52 E HA 0.164 4.514 4.350 0.000 0.000 0.268 52 E C -0.890 175.711 176.600 0.001 0.000 1.050 52 E CA -0.346 56.054 56.400 0.001 0.000 0.878 52 E CB 0.779 30.479 29.700 -0.001 0.000 1.066 52 E HN 0.221 nan 8.360 nan 0.000 0.406 53 D N 0.517 120.918 120.400 0.002 0.000 2.596 53 D HA 0.215 4.855 4.640 0.000 0.000 0.262 53 D C -1.010 175.292 176.300 0.004 0.000 1.210 53 D CA -0.707 53.294 54.000 0.003 0.000 0.873 53 D CB 0.790 41.593 40.800 0.005 0.000 1.408 53 D HN 0.343 nan 8.370 nan 0.000 0.441 54 c N 1.061 119.664 118.600 0.004 0.000 2.294 54 c HA 0.296 4.866 4.570 0.000 0.000 0.348 54 c C 1.718 175.817 174.090 0.015 0.000 1.355 54 c CA -0.206 56.126 56.329 0.005 0.000 1.774 54 c CB -1.861 40.648 42.510 -0.002 0.000 2.259 54 c HN 0.675 nan 8.230 nan 0.000 0.570 55 T N 0.853 115.417 114.554 0.017 0.000 2.708 55 T HA -0.207 4.143 4.350 0.000 0.000 0.266 55 T C 1.867 176.586 174.700 0.032 0.000 1.037 55 T CA 1.734 63.849 62.100 0.026 0.000 1.146 55 T CB -0.071 68.810 68.868 0.021 0.000 0.865 55 T HN 0.755 nan 8.240 nan 0.000 0.435 56 E N 0.834 121.048 120.200 0.023 0.000 2.049 56 E HA -0.250 4.100 4.350 0.000 0.000 0.198 56 E C 2.084 178.706 176.600 0.036 0.000 1.007 56 E CA 1.571 57.985 56.400 0.023 0.000 0.809 56 E CB -0.027 29.681 29.700 0.012 0.000 0.749 56 E HN 0.428 nan 8.360 nan 0.000 0.450 57 E N 0.538 120.758 120.200 0.033 0.000 2.058 57 E HA -0.201 4.149 4.350 0.000 0.000 0.194 57 E C 1.957 178.609 176.600 0.086 0.000 0.997 57 E CA 1.101 57.528 56.400 0.044 0.000 0.801 57 E CB -0.336 29.376 29.700 0.019 0.000 0.746 57 E HN 0.257 nan 8.360 nan 0.000 0.450 58 L N 0.334 121.605 121.223 0.080 0.000 2.046 58 L HA -0.124 4.216 4.340 0.000 0.000 0.208 58 L C 1.876 178.853 176.870 0.179 0.000 1.077 58 L CA 1.610 56.530 54.840 0.134 0.000 0.747 58 L CB -0.335 41.779 42.059 0.092 0.000 0.896 58 L HN 0.160 nan 8.230 nan 0.000 0.432 59 L N -0.817 120.475 121.223 0.115 0.000 2.083 59 L HA -0.188 4.152 4.340 0.000 0.000 0.209 59 L C 2.204 179.143 176.870 0.116 0.000 1.083 59 L CA 1.182 56.084 54.840 0.103 0.000 0.752 59 L CB -0.894 41.205 42.059 0.067 0.000 0.899 59 L HN 0.288 nan 8.230 nan 0.000 0.433 60 D N -0.132 120.331 120.400 0.106 0.000 2.117 60 D HA -0.206 4.434 4.640 0.000 0.000 0.197 60 D C 1.873 178.258 176.300 0.141 0.000 0.987 60 D CA 1.124 55.178 54.000 0.090 0.000 0.829 60 D CB -0.128 40.712 40.800 0.067 0.000 0.961 60 D HN 0.209 nan 8.370 nan 0.000 0.460 61 F N 1.169 121.143 119.950 0.038 0.000 2.113 61 F HA -0.068 4.459 4.527 0.000 0.000 0.297 61 F C 2.036 177.863 175.800 0.045 0.000 1.103 61 F CA 1.083 59.104 58.000 0.035 0.000 1.248 61 F CB -0.347 38.665 39.000 0.021 0.000 0.999 61 F HN -0.116 nan 8.300 nan 0.000 0.475 62 L N -0.477 120.693 121.223 -0.088 0.000 2.141 62 L HA -0.224 4.116 4.340 0.000 0.000 0.209 62 L C 2.706 179.489 176.870 -0.145 0.000 1.094 62 L CA 1.416 56.144 54.840 -0.187 0.000 0.763 62 L CB -1.110 40.953 42.059 0.007 0.000 0.908 62 L HN 0.310 nan 8.230 nan 0.000 0.437 63 H N 0.575 119.579 119.070 -0.110 0.000 2.357 63 H HA -0.119 4.437 4.556 0.000 0.000 0.301 63 H C 2.099 177.363 175.328 -0.106 0.000 1.082 63 H CA 1.690 57.691 56.048 -0.079 0.000 1.342 63 H CB 0.365 30.100 29.762 -0.045 0.000 1.389 63 H HN 0.303 nan 8.280 nan 0.000 0.511 64 A N 1.419 124.246 122.820 0.011 0.000 1.873 64 A HA -0.126 4.194 4.320 0.000 0.000 0.215 64 A C 2.643 180.124 177.584 -0.173 0.000 1.186 64 A CA 1.356 53.361 52.037 -0.055 0.000 0.616 64 A CB -0.586 18.389 19.000 -0.042 0.000 0.823 64 A HN 0.411 nan 8.150 nan 0.000 0.442 65 R N -0.405 119.894 120.500 -0.335 0.000 2.066 65 R HA -0.146 4.194 4.340 0.000 0.000 0.232 65 R C 1.192 177.351 176.300 -0.235 0.000 1.131 65 R CA 1.777 57.667 56.100 -0.350 0.000 0.955 65 R CB -0.331 29.597 30.300 -0.620 0.000 0.851 65 R HN 0.408 nan 8.270 nan 0.000 0.432 66 D N -0.853 119.408 120.400 -0.232 0.000 2.264 66 D HA -0.145 4.495 4.640 0.000 0.000 0.208 66 D C 1.618 177.794 176.300 -0.205 0.000 0.966 66 D CA 1.087 54.975 54.000 -0.186 0.000 0.864 66 D CB -0.269 40.433 40.800 -0.163 0.000 0.933 66 D HN 0.475 nan 8.370 nan 0.000 0.499 67 H N -0.224 118.645 119.070 -0.336 0.000 2.353 67 H HA -0.103 4.453 4.556 0.000 0.000 0.300 67 H C 2.183 177.217 175.328 -0.491 0.000 1.090 67 H CA 1.935 57.747 56.048 -0.394 0.000 1.327 67 H CB -0.286 29.241 29.762 -0.392 0.000 1.383 67 H HN 0.169 nan 8.280 nan 0.000 0.508 68 c N -0.572 117.875 118.600 -0.255 0.000 2.453 68 c HA -0.062 4.508 4.570 0.000 0.000 0.277 68 c C 2.777 176.754 174.090 -0.189 0.000 1.262 68 c CA 0.920 57.104 56.329 -0.243 0.000 1.718 68 c CB -1.217 41.228 42.510 -0.108 0.000 2.031 68 c HN 0.519 nan 8.230 nan 0.000 0.480 69 V N 2.018 121.844 119.914 -0.147 0.000 2.282 69 V HA -0.206 3.914 4.120 0.000 0.000 0.249 69 V C 2.995 179.038 176.094 -0.086 0.000 1.057 69 V CA 2.423 64.671 62.300 -0.087 0.000 1.032 69 V CB -1.434 30.344 31.823 -0.075 0.000 0.645 69 V HN 0.710 nan 8.190 nan 0.000 0.447 70 A N -1.539 121.191 122.820 -0.151 0.000 2.076 70 A HA -0.248 4.072 4.320 0.000 0.000 0.220 70 A C 1.962 179.495 177.584 -0.084 0.000 1.160 70 A CA 1.746 53.681 52.037 -0.169 0.000 0.653 70 A CB -0.864 18.016 19.000 -0.200 0.000 0.801 70 A HN 0.781 nan 8.150 nan 0.000 0.455 71 H N -0.808 118.116 119.070 -0.243 0.000 2.535 71 H HA 0.014 4.570 4.556 0.000 0.000 0.273 71 H C 1.662 176.921 175.328 -0.115 0.000 0.983 71 H CA 1.175 57.104 56.048 -0.198 0.000 1.238 71 H CB 0.276 29.928 29.762 -0.183 0.000 1.412 71 H HN 0.713 nan 8.280 nan 0.000 0.562 72 K N -0.172 120.251 120.400 0.039 0.000 2.538 72 K HA 0.038 4.359 4.320 0.000 0.000 0.215 72 K C 1.644 178.289 176.600 0.074 0.000 1.345 72 K CA -0.081 56.232 56.287 0.043 0.000 0.985 72 K CB -0.140 32.384 32.500 0.040 0.000 1.116 72 K HN -0.057 nan 8.250 nan 0.000 0.582 73 L N 1.664 122.939 121.223 0.087 0.000 2.021 73 L HA -0.112 4.228 4.340 0.000 0.000 0.215 73 L C 1.766 178.811 176.870 0.292 0.000 1.074 73 L CA 1.865 56.807 54.840 0.169 0.000 0.760 73 L CB -0.621 41.557 42.059 0.198 0.000 0.889 73 L HN 0.093 nan 8.230 nan 0.000 0.433 74 F N 0.358 120.300 119.950 -0.012 0.000 2.373 74 F HA -0.147 4.380 4.527 0.000 0.000 0.300 74 F C 2.212 178.005 175.800 -0.012 0.000 1.080 74 F CA 0.697 58.689 58.000 -0.014 0.000 1.417 74 F CB -1.254 37.735 39.000 -0.018 0.000 1.070 74 F HN 0.332 nan 8.300 nan 0.000 0.546 75 N N -0.745 118.053 118.700 0.162 0.000 2.512 75 N HA -0.081 4.659 4.740 0.000 0.000 0.183 75 N C 1.417 176.956 175.510 0.047 0.000 1.073 75 N CA 0.785 53.884 53.050 0.081 0.000 0.911 75 N CB -0.127 38.394 38.487 0.058 0.000 0.964 75 N HN 0.131 nan 8.380 nan 0.000 0.447 76 S N -0.191 115.538 115.700 0.047 0.000 2.539 76 S HA 0.296 4.766 4.470 0.000 0.000 0.221 76 S C 0.630 175.219 174.600 -0.017 0.000 0.987 76 S CA -0.282 57.928 58.200 0.016 0.000 0.929 76 S CB 0.891 64.106 63.200 0.024 0.000 0.832 76 S HN 0.117 nan 8.310 nan 0.000 0.492 77 L N 1.367 122.560 121.223 -0.049 0.000 2.334 77 L HA 0.512 4.852 4.340 0.000 0.000 0.270 77 L C 0.316 177.120 176.870 -0.109 0.000 1.018 77 L CA -0.766 54.004 54.840 -0.117 0.000 0.811 77 L CB 1.168 43.072 42.059 -0.258 0.000 1.271 77 L HN -0.028 nan 8.230 nan 0.000 0.443 78 K N 0.000 120.337 120.400 -0.105 0.000 2.780 78 K HA 0.000 4.320 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