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 1pp9_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 0.000 176.870 176.870 -0.001 0.000 1.165 13 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 13 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 14 V N 3.164 123.078 119.914 -0.000 0.000 2.435 14 V HA 0.472 4.592 4.120 0.000 0.000 0.290 14 V C -0.274 175.821 176.094 0.000 0.000 1.030 14 V CA -0.510 61.791 62.300 0.002 0.000 0.881 14 V CB 1.735 33.560 31.823 0.004 0.000 0.983 14 V HN 0.702 nan 8.190 nan 0.000 0.445 15 D N 6.017 126.418 120.400 0.002 0.000 2.295 15 D HA 0.277 4.917 4.640 0.000 0.000 0.248 15 D C -1.696 174.607 176.300 0.006 0.000 1.154 15 D CA -2.051 51.949 54.000 0.001 0.000 0.857 15 D CB 2.204 43.006 40.800 0.004 0.000 1.117 15 D HN 0.203 nan 8.370 nan 0.000 0.468 16 P HA -0.133 nan 4.420 nan 0.000 0.221 16 P C 1.447 178.759 177.300 0.019 0.000 1.145 16 P CA 0.314 63.420 63.100 0.011 0.000 0.795 16 P CB 0.227 31.932 31.700 0.008 0.000 0.775 17 L N -0.782 120.452 121.223 0.019 0.000 2.131 17 L HA -0.138 4.202 4.340 0.000 0.000 0.210 17 L C 1.892 178.776 176.870 0.023 0.000 1.092 17 L CA 2.144 56.999 54.840 0.025 0.000 0.759 17 L CB -1.531 40.543 42.059 0.025 0.000 0.903 17 L HN -0.047 nan 8.230 nan 0.000 0.435 18 T N -1.276 113.291 114.554 0.021 0.000 2.732 18 T HA -0.133 4.217 4.350 0.000 0.000 0.261 18 T C 1.699 176.414 174.700 0.023 0.000 1.040 18 T CA 1.849 63.963 62.100 0.023 0.000 1.145 18 T CB -0.491 68.388 68.868 0.019 0.000 0.866 18 T HN 0.424 nan 8.240 nan 0.000 0.427 19 T N 2.310 116.876 114.554 0.020 0.000 2.622 19 T HA -0.116 4.234 4.350 0.000 0.000 0.266 19 T C 2.202 176.915 174.700 0.022 0.000 1.047 19 T CA 1.320 63.432 62.100 0.020 0.000 1.159 19 T CB -0.799 68.079 68.868 0.017 0.000 0.863 19 T HN 0.131 nan 8.240 nan 0.000 0.422 20 V N 1.361 121.287 119.914 0.021 0.000 2.392 20 V HA -0.206 3.914 4.120 0.000 0.000 0.249 20 V C 2.665 178.768 176.094 0.014 0.000 1.059 20 V CA 1.693 64.004 62.300 0.019 0.000 1.051 20 V CB -0.660 31.176 31.823 0.023 0.000 0.658 20 V HN 0.359 nan 8.190 nan 0.000 0.455 21 R N -0.291 120.220 120.500 0.018 0.000 2.081 21 R HA -0.167 4.173 4.340 0.000 0.000 0.235 21 R C 2.390 178.711 176.300 0.036 0.000 1.131 21 R CA 1.772 57.883 56.100 0.020 0.000 0.960 21 R CB -0.274 30.046 30.300 0.032 0.000 0.856 21 R HN 0.635 nan 8.270 nan 0.000 0.436 22 E N 0.407 120.630 120.200 0.039 0.000 2.058 22 E HA -0.257 4.093 4.350 0.000 0.000 0.194 22 E C 2.157 178.781 176.600 0.040 0.000 0.997 22 E CA 1.413 57.839 56.400 0.045 0.000 0.801 22 E CB -0.042 29.679 29.700 0.035 0.000 0.746 22 E HN 0.425 nan 8.360 nan 0.000 0.450 23 Q N 0.058 119.876 119.800 0.029 0.000 2.061 23 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 23 Q C 2.480 178.495 176.000 0.026 0.000 0.984 23 Q CA 1.509 57.327 55.803 0.026 0.000 0.846 23 Q CB -0.329 28.422 28.738 0.022 0.000 0.902 23 Q HN 0.345 nan 8.270 nan 0.000 0.421 24 c N 1.015 119.625 118.600 0.016 0.000 2.422 24 c HA -0.102 4.468 4.570 0.000 0.000 0.279 24 c C 2.147 176.245 174.090 0.013 0.000 1.305 24 c CA 0.604 56.934 56.329 0.002 0.000 1.757 24 c CB -0.745 41.747 42.510 -0.031 0.000 1.962 24 c HN 0.508 nan 8.230 nan 0.000 0.499 25 E N 0.201 120.428 120.200 0.045 0.000 2.472 25 E HA -0.141 4.209 4.350 0.000 0.000 0.200 25 E C 2.040 178.699 176.600 0.097 0.000 1.046 25 E CA 0.521 56.985 56.400 0.107 0.000 0.871 25 E CB 0.027 29.829 29.700 0.170 0.000 0.806 25 E HN 0.647 nan 8.360 nan 0.000 0.533 26 Q N -0.286 119.550 119.800 0.061 0.000 2.389 26 Q HA 0.042 4.382 4.340 0.000 0.000 0.204 26 Q C 0.613 176.641 176.000 0.046 0.000 0.944 26 Q CA 0.330 56.163 55.803 0.051 0.000 0.908 26 Q CB 0.119 28.880 28.738 0.038 0.000 1.002 26 Q HN 0.335 nan 8.270 nan 0.000 0.493 27 L N 1.733 122.981 121.223 0.042 0.000 2.485 27 L HA -0.036 4.304 4.340 0.000 0.000 0.275 27 L C 1.930 178.825 176.870 0.043 0.000 1.207 27 L CA -0.013 54.848 54.840 0.036 0.000 0.855 27 L CB 0.306 42.380 42.059 0.026 0.000 1.114 27 L HN 0.175 nan 8.230 nan 0.000 0.485 28 E N 2.496 122.717 120.200 0.036 0.000 2.065 28 E HA -0.310 4.040 4.350 0.000 0.000 0.201 28 E C 1.940 178.566 176.600 0.044 0.000 1.016 28 E CA 2.154 58.576 56.400 0.036 0.000 0.818 28 E CB 0.104 29.820 29.700 0.027 0.000 0.749 28 E HN 0.573 nan 8.360 nan 0.000 0.453 29 K N -0.229 120.192 120.400 0.036 0.000 2.152 29 K HA -0.170 4.150 4.320 0.000 0.000 0.206 29 K C 2.089 178.729 176.600 0.067 0.000 1.048 29 K CA 1.616 57.926 56.287 0.038 0.000 0.933 29 K CB -0.131 32.379 32.500 0.016 0.000 0.721 29 K HN 0.248 nan 8.250 nan 0.000 0.447 30 C N -0.239 119.104 119.300 0.073 0.000 2.466 30 C HA -0.060 4.400 4.460 0.000 0.000 0.278 30 C C 2.602 177.744 174.990 0.253 0.000 1.288 30 C CA 0.647 59.754 59.018 0.149 0.000 1.722 30 C CB -0.618 27.176 27.740 0.090 0.000 2.017 30 C HN 0.557 nan 8.230 nan 0.000 0.488 31 V N 0.765 120.770 119.914 0.150 0.000 2.343 31 V HA -0.170 3.950 4.120 0.000 0.000 0.247 31 V C 2.334 178.481 176.094 0.088 0.000 1.051 31 V CA 1.892 64.259 62.300 0.111 0.000 1.036 31 V CB -0.808 31.055 31.823 0.067 0.000 0.654 31 V HN 0.374 nan 8.190 nan 0.000 0.451 32 K N 1.543 121.991 120.400 0.080 0.000 2.032 32 K HA -0.069 4.251 4.320 0.000 0.000 0.209 32 K C 2.485 179.129 176.600 0.075 0.000 1.048 32 K CA 1.955 58.278 56.287 0.060 0.000 0.927 32 K CB -1.153 31.377 32.500 0.050 0.000 0.712 32 K HN 0.647 nan 8.250 nan 0.000 0.441 33 A N 1.606 124.505 122.820 0.131 0.000 1.902 33 A HA -0.172 4.148 4.320 0.000 0.000 0.217 33 A C 2.293 179.951 177.584 0.122 0.000 1.181 33 A CA 1.580 53.720 52.037 0.172 0.000 0.623 33 A CB -0.466 18.708 19.000 0.290 0.000 0.818 33 A HN 0.303 nan 8.150 nan 0.000 0.443 34 R N -0.042 120.513 120.500 0.091 0.000 2.096 34 R HA -0.162 4.178 4.340 0.000 0.000 0.235 34 R C 1.949 178.186 176.300 -0.105 0.000 1.127 34 R CA 1.741 57.728 56.100 -0.187 0.000 0.968 34 R CB -0.269 29.898 30.300 -0.220 0.000 0.861 34 R HN 0.700 nan 8.270 nan 0.000 0.440 35 E N -0.019 120.163 120.200 -0.030 0.000 2.051 35 E HA -0.195 4.156 4.350 0.000 0.000 0.192 35 E C 2.210 178.797 176.600 -0.022 0.000 0.991 35 E CA 1.231 57.617 56.400 -0.024 0.000 0.799 35 E CB -0.060 29.639 29.700 -0.001 0.000 0.748 35 E HN 0.356 nan 8.360 nan 0.000 0.449 36 R N 0.369 120.866 120.500 -0.004 0.000 2.096 36 R HA -0.144 4.196 4.340 0.000 0.000 0.235 36 R C 2.468 178.760 176.300 -0.015 0.000 1.127 36 R CA 0.776 56.875 56.100 -0.001 0.000 0.968 36 R CB -0.365 29.945 30.300 0.016 0.000 0.861 36 R HN 0.133 nan 8.270 nan 0.000 0.440 37 L N 1.684 122.887 121.223 -0.033 0.000 2.017 37 L HA -0.143 4.197 4.340 0.000 0.000 0.208 37 L C 1.655 178.487 176.870 -0.063 0.000 1.073 37 L CA 1.842 56.648 54.840 -0.057 0.000 0.745 37 L CB -0.364 41.620 42.059 -0.124 0.000 0.894 37 L HN 0.087 nan 8.230 nan 0.000 0.432 38 E N -0.870 119.285 120.200 -0.074 0.000 2.150 38 E HA -0.198 4.152 4.350 0.000 0.000 0.193 38 E C 2.139 178.717 176.600 -0.038 0.000 0.985 38 E CA 0.969 57.332 56.400 -0.060 0.000 0.814 38 E CB -0.164 29.498 29.700 -0.064 0.000 0.752 38 E HN 0.323 nan 8.360 nan 0.000 0.466 39 L N 0.593 121.798 121.223 -0.029 0.000 2.046 39 L HA -0.191 4.149 4.340 0.000 0.000 0.208 39 L C 2.458 179.318 176.870 -0.017 0.000 1.077 39 L CA 1.322 56.151 54.840 -0.019 0.000 0.747 39 L CB -0.641 41.410 42.059 -0.013 0.000 0.896 39 L HN 0.328 nan 8.230 nan 0.000 0.432 40 c N -0.610 117.980 118.600 -0.018 0.000 2.457 40 c HA -0.128 4.442 4.570 0.000 0.000 0.278 40 c C 2.529 176.610 174.090 -0.016 0.000 1.309 40 c CA 0.565 56.886 56.329 -0.014 0.000 1.735 40 c CB -0.819 41.685 42.510 -0.011 0.000 1.992 40 c HN 0.536 nan 8.230 nan 0.000 0.493 41 D N 0.345 120.731 120.400 -0.024 0.000 2.104 41 D HA -0.162 4.478 4.640 0.000 0.000 0.194 41 D C 2.135 178.423 176.300 -0.019 0.000 0.994 41 D CA 1.567 55.552 54.000 -0.024 0.000 0.830 41 D CB -0.546 40.233 40.800 -0.034 0.000 0.959 41 D HN 0.717 nan 8.370 nan 0.000 0.452 42 E N 0.535 120.724 120.200 -0.019 0.000 2.047 42 E HA -0.179 4.171 4.350 0.000 0.000 0.191 42 E C 2.211 178.804 176.600 -0.012 0.000 0.987 42 E CA 0.587 56.978 56.400 -0.015 0.000 0.799 42 E CB 0.152 29.842 29.700 -0.015 0.000 0.752 42 E HN 0.062 nan 8.360 nan 0.000 0.449 43 R N 0.159 120.653 120.500 -0.011 0.000 2.080 43 R HA -0.154 4.186 4.340 0.000 0.000 0.236 43 R C 2.226 178.522 176.300 -0.007 0.000 1.137 43 R CA 1.811 57.906 56.100 -0.008 0.000 0.943 43 R CB -0.247 30.048 30.300 -0.007 0.000 0.846 43 R HN 0.107 nan 8.270 nan 0.000 0.431 44 V N 0.142 120.051 119.914 -0.008 0.000 2.379 44 V HA -0.175 3.945 4.120 0.000 0.000 0.245 44 V C 2.361 178.452 176.094 -0.007 0.000 1.044 44 V CA 1.922 64.218 62.300 -0.006 0.000 1.036 44 V CB -0.376 31.443 31.823 -0.006 0.000 0.664 44 V HN 0.446 nan 8.190 nan 0.000 0.453 45 S N 0.978 116.673 115.700 -0.008 0.000 2.400 45 S HA -0.175 4.295 4.470 0.000 0.000 0.232 45 S C 2.027 176.623 174.600 -0.007 0.000 1.025 45 S CA 1.855 60.050 58.200 -0.008 0.000 0.993 45 S CB -0.343 62.851 63.200 -0.010 0.000 0.808 45 S HN 0.803 nan 8.310 nan 0.000 0.478 46 S N 0.117 115.813 115.700 -0.007 0.000 2.650 46 S HA 0.271 4.741 4.470 0.000 0.000 0.219 46 S C 0.329 174.926 174.600 -0.005 0.000 0.960 46 S CA -0.492 57.705 58.200 -0.006 0.000 0.925 46 S CB -0.107 63.089 63.200 -0.006 0.000 0.775 46 S HN 0.386 nan 8.310 nan 0.000 0.525 47 R N 0.616 121.114 120.500 -0.004 0.000 2.437 47 R HA 0.493 4.833 4.340 0.000 0.000 0.310 47 R C 0.801 177.100 176.300 -0.003 0.000 0.955 47 R CA -0.176 55.922 56.100 -0.003 0.000 0.851 47 R CB 1.286 31.584 30.300 -0.003 0.000 1.161 47 R HN 0.116 nan 8.270 nan 0.000 0.446 48 S N 2.000 117.699 115.700 -0.003 0.000 2.469 48 S HA -0.084 4.386 4.470 0.000 0.000 0.238 48 S C 0.028 174.627 174.600 -0.002 0.000 0.998 48 S CA 1.374 59.572 58.200 -0.002 0.000 0.957 48 S CB 0.145 63.343 63.200 -0.002 0.000 0.764 48 S HN 0.556 nan 8.310 nan 0.000 0.514 49 Q N -0.359 119.440 119.800 -0.002 0.000 2.309 49 Q HA 0.511 4.851 4.340 0.000 0.000 0.273 49 Q C -1.298 174.701 176.000 -0.002 0.000 1.040 49 Q CA -0.456 55.346 55.803 -0.002 0.000 0.834 49 Q CB 2.386 31.123 28.738 -0.001 0.000 1.345 49 Q HN 0.156 nan 8.270 nan 0.000 0.414 50 T N -0.188 114.365 114.554 -0.001 0.000 3.128 50 T HA 0.097 4.447 4.350 0.000 0.000 0.363 50 T C -0.259 174.441 174.700 -0.001 0.000 1.610 50 T CA -0.346 61.754 62.100 -0.001 0.000 1.126 50 T CB 1.167 70.034 68.868 -0.002 0.000 1.416 50 T HN 0.769 nan 8.240 nan 0.000 0.480 51 E N 2.242 122.441 120.200 -0.001 0.000 2.112 51 E HA 0.105 4.455 4.350 0.000 0.000 0.190 51 E C 0.763 177.363 176.600 -0.000 0.000 0.979 51 E CA 0.181 56.581 56.400 -0.000 0.000 0.814 51 E CB 0.119 29.818 29.700 -0.000 0.000 0.762 51 E HN 0.713 nan 8.360 nan 0.000 0.460 52 E N 1.668 121.868 120.200 -0.000 0.000 2.437 52 E HA 0.007 4.357 4.350 0.000 0.000 0.263 52 E C -0.776 175.824 176.600 -0.000 0.000 1.030 52 E CA 0.462 56.861 56.400 -0.000 0.000 0.934 52 E CB 0.463 30.162 29.700 -0.001 0.000 0.943 52 E HN 0.324 nan 8.360 nan 0.000 0.444 53 D N 0.897 121.298 120.400 0.001 0.000 2.610 53 D HA 0.237 4.877 4.640 0.000 0.000 0.271 53 D C -0.950 175.352 176.300 0.002 0.000 1.174 53 D CA -0.740 53.261 54.000 0.001 0.000 0.949 53 D CB 0.849 41.651 40.800 0.003 0.000 1.430 53 D HN 0.331 nan 8.370 nan 0.000 0.467 54 c N 0.871 119.473 118.600 0.003 0.000 2.404 54 c HA 0.280 4.850 4.570 0.000 0.000 0.325 54 c C 1.782 175.881 174.090 0.014 0.000 1.363 54 c CA -0.210 56.122 56.329 0.004 0.000 1.775 54 c CB -1.790 40.718 42.510 -0.003 0.000 2.254 54 c HN 0.692 nan 8.230 nan 0.000 0.568 55 T N 1.184 115.747 114.554 0.015 0.000 2.652 55 T HA -0.254 4.096 4.350 0.000 0.000 0.267 55 T C 1.838 176.556 174.700 0.029 0.000 1.039 55 T CA 2.041 64.155 62.100 0.023 0.000 1.153 55 T CB -0.128 68.751 68.868 0.018 0.000 0.863 55 T HN 0.769 nan 8.240 nan 0.000 0.428 56 E N 0.776 120.989 120.200 0.021 0.000 2.070 56 E HA -0.245 4.105 4.350 0.000 0.000 0.197 56 E C 2.073 178.694 176.600 0.035 0.000 1.004 56 E CA 1.535 57.948 56.400 0.021 0.000 0.805 56 E CB -0.046 29.660 29.700 0.010 0.000 0.744 56 E HN 0.459 nan 8.360 nan 0.000 0.451 57 E N 0.402 120.623 120.200 0.034 0.000 2.110 57 E HA -0.173 4.177 4.350 0.000 0.000 0.193 57 E C 1.888 178.542 176.600 0.090 0.000 0.988 57 E CA 0.902 57.331 56.400 0.049 0.000 0.804 57 E CB -0.221 29.493 29.700 0.023 0.000 0.745 57 E HN 0.248 nan 8.360 nan 0.000 0.458 58 L N 0.271 121.543 121.223 0.081 0.000 2.027 58 L HA -0.100 4.240 4.340 0.000 0.000 0.206 58 L C 1.858 178.835 176.870 0.178 0.000 1.074 58 L CA 1.573 56.491 54.840 0.131 0.000 0.745 58 L CB -0.375 41.736 42.059 0.087 0.000 0.898 58 L HN 0.151 nan 8.230 nan 0.000 0.433 59 L N -0.663 120.627 121.223 0.112 0.000 2.042 59 L HA -0.222 4.118 4.340 0.000 0.000 0.210 59 L C 2.299 179.236 176.870 0.111 0.000 1.076 59 L CA 1.358 56.257 54.840 0.099 0.000 0.749 59 L CB -1.015 41.080 42.059 0.058 0.000 0.893 59 L HN 0.308 nan 8.230 nan 0.000 0.432 60 D N -0.039 120.421 120.400 0.100 0.000 2.104 60 D HA -0.230 4.410 4.640 0.000 0.000 0.194 60 D C 1.901 178.282 176.300 0.135 0.000 0.994 60 D CA 1.301 55.354 54.000 0.089 0.000 0.830 60 D CB -0.247 40.596 40.800 0.071 0.000 0.959 60 D HN 0.227 nan 8.370 nan 0.000 0.452 61 F N 1.421 121.396 119.950 0.041 0.000 2.102 61 F HA -0.136 4.391 4.527 0.000 0.000 0.298 61 F C 2.157 177.985 175.800 0.046 0.000 1.105 61 F CA 1.190 59.212 58.000 0.037 0.000 1.239 61 F CB -0.448 38.566 39.000 0.023 0.000 0.991 61 F HN -0.114 nan 8.300 nan 0.000 0.474 62 L N -0.472 120.690 121.223 -0.102 0.000 2.046 62 L HA -0.254 4.086 4.340 0.000 0.000 0.208 62 L C 2.752 179.530 176.870 -0.154 0.000 1.077 62 L CA 1.639 56.366 54.840 -0.189 0.000 0.747 62 L CB -1.200 40.870 42.059 0.018 0.000 0.896 62 L HN 0.319 nan 8.230 nan 0.000 0.432 63 H N 0.477 119.476 119.070 -0.117 0.000 2.352 63 H HA -0.169 4.387 4.556 0.000 0.000 0.299 63 H C 2.071 177.331 175.328 -0.113 0.000 1.097 63 H CA 1.747 57.742 56.048 -0.088 0.000 1.311 63 H CB 0.389 30.118 29.762 -0.054 0.000 1.377 63 H HN 0.341 nan 8.280 nan 0.000 0.504 64 A N 1.247 124.026 122.820 -0.069 0.000 1.872 64 A HA -0.101 4.219 4.320 0.000 0.000 0.214 64 A C 2.623 180.085 177.584 -0.203 0.000 1.187 64 A CA 1.167 53.136 52.037 -0.114 0.000 0.614 64 A CB -0.533 18.423 19.000 -0.074 0.000 0.826 64 A HN 0.388 nan 8.150 nan 0.000 0.442 65 R N -0.364 119.919 120.500 -0.363 0.000 2.075 65 R HA -0.140 4.200 4.340 0.000 0.000 0.232 65 R C 1.134 177.293 176.300 -0.234 0.000 1.126 65 R CA 1.731 57.624 56.100 -0.345 0.000 0.963 65 R CB -0.299 29.659 30.300 -0.569 0.000 0.858 65 R HN 0.408 nan 8.270 nan 0.000 0.435 66 D N -0.839 119.419 120.400 -0.236 0.000 2.219 66 D HA -0.145 4.495 4.640 0.000 0.000 0.205 66 D C 1.634 177.789 176.300 -0.242 0.000 0.970 66 D CA 1.080 54.960 54.000 -0.200 0.000 0.851 66 D CB -0.274 40.424 40.800 -0.170 0.000 0.943 66 D HN 0.449 nan 8.370 nan 0.000 0.488 67 H N -0.137 118.709 119.070 -0.373 0.000 2.387 67 H HA -0.106 4.450 4.556 0.000 0.000 0.299 67 H C 2.165 177.189 175.328 -0.508 0.000 1.090 67 H CA 1.856 57.635 56.048 -0.448 0.000 1.332 67 H CB -0.260 29.255 29.762 -0.412 0.000 1.386 67 H HN 0.170 nan 8.280 nan 0.000 0.516 68 c N -0.628 117.831 118.600 -0.234 0.000 2.457 68 c HA -0.025 4.545 4.570 0.000 0.000 0.278 68 c C 2.733 176.712 174.090 -0.185 0.000 1.309 68 c CA 0.830 57.047 56.329 -0.186 0.000 1.735 68 c CB -1.196 41.278 42.510 -0.060 0.000 1.992 68 c HN 0.502 nan 8.230 nan 0.000 0.493 69 V N 1.945 121.756 119.914 -0.171 0.000 2.343 69 V HA -0.142 3.978 4.120 0.000 0.000 0.247 69 V C 3.018 179.034 176.094 -0.130 0.000 1.051 69 V CA 2.227 64.461 62.300 -0.110 0.000 1.036 69 V CB -1.393 30.378 31.823 -0.087 0.000 0.654 69 V HN 0.680 nan 8.190 nan 0.000 0.451 70 A N -1.085 121.585 122.820 -0.249 0.000 2.024 70 A HA -0.269 4.051 4.320 0.000 0.000 0.220 70 A C 1.954 179.421 177.584 -0.194 0.000 1.164 70 A CA 2.006 53.871 52.037 -0.288 0.000 0.643 70 A CB -0.859 17.908 19.000 -0.388 0.000 0.806 70 A HN 0.775 nan 8.150 nan 0.000 0.451 71 H N -1.483 117.458 119.070 -0.215 0.000 2.535 71 H HA 0.087 4.643 4.556 0.000 0.000 0.273 71 H C 1.808 177.084 175.328 -0.087 0.000 0.983 71 H CA 1.007 56.954 56.048 -0.168 0.000 1.238 71 H CB 0.269 29.931 29.762 -0.167 0.000 1.412 71 H HN 0.474 nan 8.280 nan 0.000 0.562 72 K N -0.221 120.214 120.400 0.058 0.000 2.325 72 K HA 0.019 4.339 4.320 0.000 0.000 0.203 72 K C 1.629 178.281 176.600 0.085 0.000 1.128 72 K CA -0.047 56.275 56.287 0.058 0.000 0.931 72 K CB 0.063 32.589 32.500 0.042 0.000 1.125 72 K HN -0.076 nan 8.250 nan 0.000 0.487 73 L N 1.514 122.795 121.223 0.096 0.000 1.997 73 L HA -0.241 4.099 4.340 0.000 0.000 0.227 73 L C 1.841 178.874 176.870 0.271 0.000 1.087 73 L CA 1.973 56.916 54.840 0.171 0.000 0.797 73 L CB -0.672 41.516 42.059 0.215 0.000 0.902 73 L HN 0.086 nan 8.230 nan 0.000 0.441 74 F N 0.325 120.268 119.950 -0.011 0.000 2.411 74 F HA -0.190 4.337 4.527 0.000 0.000 0.299 74 F C 2.288 178.084 175.800 -0.007 0.000 1.077 74 F CA 0.899 58.894 58.000 -0.009 0.000 1.439 74 F CB -1.221 37.773 39.000 -0.009 0.000 1.085 74 F HN 0.363 nan 8.300 nan 0.000 0.564 75 N N -0.748 118.044 118.700 0.152 0.000 2.396 75 N HA -0.085 4.655 4.740 0.000 0.000 0.180 75 N C 1.599 177.131 175.510 0.036 0.000 1.028 75 N CA 1.035 54.130 53.050 0.076 0.000 0.893 75 N CB -0.192 38.330 38.487 0.057 0.000 0.967 75 N HN 0.155 nan 8.380 nan 0.000 0.440 76 S N 0.104 115.823 115.700 0.032 0.000 2.556 76 S HA 0.259 4.729 4.470 0.000 0.000 0.216 76 S C 0.780 175.360 174.600 -0.033 0.000 0.970 76 S CA -0.149 58.052 58.200 0.003 0.000 0.912 76 S CB 0.629 63.836 63.200 0.012 0.000 0.790 76 S HN 0.135 nan 8.310 nan 0.000 0.504 77 L N 1.350 122.531 121.223 -0.071 0.000 2.334 77 L HA 0.503 4.843 4.340 0.000 0.000 0.270 77 L C 0.274 177.068 176.870 -0.127 0.000 1.018 77 L CA -0.774 53.982 54.840 -0.140 0.000 0.811 77 L CB 1.168 43.048 42.059 -0.299 0.000 1.271 77 L HN -0.018 nan 8.230 nan 0.000 0.443 78 K N 0.000 120.329 120.400 -0.119 0.000 2.780 78 K HA 0.000 4.320 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