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_U 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 0.000 176.868 176.870 -0.003 0.000 1.165 13 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 13 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 14 V N 3.583 123.495 119.914 -0.003 0.000 2.394 14 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 14 V C -0.085 176.007 176.094 -0.003 0.000 1.031 14 V CA -0.559 61.740 62.300 -0.001 0.000 0.881 14 V CB 1.608 33.432 31.823 0.002 0.000 0.982 14 V HN 0.692 nan 8.190 nan 0.000 0.451 15 D N 6.756 127.155 120.400 -0.001 0.000 2.371 15 D HA 0.170 4.810 4.640 -0.000 0.000 0.256 15 D C -1.567 174.734 176.300 0.000 0.000 1.193 15 D CA -1.751 52.247 54.000 -0.003 0.000 0.881 15 D CB 2.100 42.900 40.800 -0.001 0.000 1.143 15 D HN 0.222 nan 8.370 nan 0.000 0.473 16 P HA -0.158 nan 4.420 nan 0.000 0.218 16 P C 1.531 178.839 177.300 0.012 0.000 1.146 16 P CA 0.409 63.511 63.100 0.004 0.000 0.813 16 P CB 0.199 31.898 31.700 -0.002 0.000 0.778 17 L N -0.734 120.496 121.223 0.012 0.000 2.079 17 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 17 L C 1.975 178.857 176.870 0.020 0.000 1.081 17 L CA 2.187 57.039 54.840 0.020 0.000 0.752 17 L CB -1.574 40.496 42.059 0.019 0.000 0.896 17 L HN -0.036 nan 8.230 nan 0.000 0.433 18 T N -1.211 113.354 114.554 0.018 0.000 2.708 18 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 18 T C 1.702 176.416 174.700 0.022 0.000 1.037 18 T CA 1.930 64.043 62.100 0.021 0.000 1.146 18 T CB -0.508 68.371 68.868 0.018 0.000 0.865 18 T HN 0.467 nan 8.240 nan 0.000 0.435 19 T N 2.110 116.675 114.554 0.018 0.000 2.652 19 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 19 T C 2.206 176.918 174.700 0.020 0.000 1.039 19 T CA 1.190 63.301 62.100 0.018 0.000 1.153 19 T CB -0.692 68.184 68.868 0.015 0.000 0.863 19 T HN 0.161 nan 8.240 nan 0.000 0.428 20 V N 1.351 121.277 119.914 0.020 0.000 2.343 20 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 20 V C 2.653 178.756 176.094 0.014 0.000 1.051 20 V CA 1.597 63.909 62.300 0.019 0.000 1.036 20 V CB -0.640 31.197 31.823 0.024 0.000 0.654 20 V HN 0.356 nan 8.190 nan 0.000 0.451 21 R N -0.190 120.320 120.500 0.016 0.000 2.081 21 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 21 R C 2.371 178.691 176.300 0.034 0.000 1.131 21 R CA 1.723 57.833 56.100 0.016 0.000 0.960 21 R CB -0.258 30.059 30.300 0.027 0.000 0.856 21 R HN 0.632 nan 8.270 nan 0.000 0.436 22 E N 0.345 120.569 120.200 0.039 0.000 2.077 22 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 22 E C 2.118 178.742 176.600 0.040 0.000 0.989 22 E CA 1.210 57.637 56.400 0.046 0.000 0.800 22 E CB 0.027 29.749 29.700 0.037 0.000 0.746 22 E HN 0.446 nan 8.360 nan 0.000 0.452 23 Q N 0.009 119.826 119.800 0.029 0.000 2.046 23 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 23 Q C 2.436 178.449 176.000 0.023 0.000 0.975 23 Q CA 1.274 57.092 55.803 0.025 0.000 0.836 23 Q CB -0.219 28.531 28.738 0.020 0.000 0.896 23 Q HN 0.302 nan 8.270 nan 0.000 0.428 24 c N 1.949 120.557 118.600 0.013 0.000 2.425 24 c HA -0.108 4.462 4.570 -0.000 0.000 0.277 24 c C 2.117 176.211 174.090 0.007 0.000 1.280 24 c CA 1.172 57.498 56.329 -0.005 0.000 1.744 24 c CB -0.957 41.530 42.510 -0.037 0.000 1.989 24 c HN 0.583 nan 8.230 nan 0.000 0.491 25 E N 0.209 120.435 120.200 0.043 0.000 2.485 25 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 25 E C 1.348 178.015 176.600 0.112 0.000 1.098 25 E CA 0.340 56.809 56.400 0.116 0.000 0.878 25 E CB -0.251 29.603 29.700 0.256 0.000 0.939 25 E HN 0.610 nan 8.360 nan 0.000 0.503 26 Q N 0.593 120.433 119.800 0.065 0.000 2.354 26 Q HA 0.160 4.500 4.340 -0.000 0.000 0.203 26 Q C 0.997 177.025 176.000 0.047 0.000 0.933 26 Q CA 0.251 56.086 55.803 0.053 0.000 0.901 26 Q CB 0.179 28.940 28.738 0.038 0.000 1.007 26 Q HN 0.401 nan 8.270 nan 0.000 0.495 27 L N 1.835 123.082 121.223 0.040 0.000 2.514 27 L HA -0.069 4.271 4.340 -0.000 0.000 0.280 27 L C 1.915 178.809 176.870 0.040 0.000 1.223 27 L CA 0.089 54.948 54.840 0.031 0.000 0.864 27 L CB 0.150 42.218 42.059 0.016 0.000 1.118 27 L HN 0.255 nan 8.230 nan 0.000 0.494 28 E N 2.730 122.948 120.200 0.031 0.000 2.086 28 E HA -0.294 4.056 4.350 -0.000 0.000 0.200 28 E C 1.928 178.552 176.600 0.040 0.000 1.012 28 E CA 2.123 58.541 56.400 0.031 0.000 0.812 28 E CB 0.126 29.839 29.700 0.021 0.000 0.743 28 E HN 0.596 nan 8.360 nan 0.000 0.453 29 K N -0.253 120.165 120.400 0.031 0.000 2.063 29 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 29 K C 2.183 178.828 176.600 0.075 0.000 1.048 29 K CA 1.738 58.045 56.287 0.034 0.000 0.928 29 K CB -0.137 32.367 32.500 0.007 0.000 0.713 29 K HN 0.291 nan 8.250 nan 0.000 0.442 30 C N -0.174 119.180 119.300 0.090 0.000 2.466 30 C HA -0.070 4.390 4.460 -0.000 0.000 0.278 30 C C 2.612 177.763 174.990 0.269 0.000 1.288 30 C CA 0.657 59.796 59.018 0.202 0.000 1.722 30 C CB -0.761 27.071 27.740 0.153 0.000 2.017 30 C HN 0.527 nan 8.230 nan 0.000 0.488 31 V N 0.635 120.639 119.914 0.150 0.000 2.343 31 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 31 V C 2.332 178.467 176.094 0.069 0.000 1.051 31 V CA 1.873 64.230 62.300 0.096 0.000 1.036 31 V CB -0.771 31.087 31.823 0.058 0.000 0.654 31 V HN 0.378 nan 8.190 nan 0.000 0.451 32 K N 1.593 122.034 120.400 0.069 0.000 2.009 32 K HA -0.016 4.304 4.320 -0.000 0.000 0.210 32 K C 2.520 179.155 176.600 0.059 0.000 1.049 32 K CA 1.942 58.259 56.287 0.049 0.000 0.929 32 K CB -1.198 31.328 32.500 0.042 0.000 0.714 32 K HN 0.616 nan 8.250 nan 0.000 0.440 33 A N 1.699 124.586 122.820 0.112 0.000 1.902 33 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 33 A C 2.301 179.931 177.584 0.076 0.000 1.181 33 A CA 1.748 53.870 52.037 0.141 0.000 0.623 33 A CB -0.494 18.664 19.000 0.264 0.000 0.818 33 A HN 0.324 nan 8.150 nan 0.000 0.443 34 R N -0.162 120.356 120.500 0.031 0.000 2.096 34 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 34 R C 1.944 178.168 176.300 -0.127 0.000 1.127 34 R CA 1.788 57.751 56.100 -0.228 0.000 0.968 34 R CB -0.266 29.873 30.300 -0.268 0.000 0.861 34 R HN 0.682 nan 8.270 nan 0.000 0.440 35 E N -0.279 119.891 120.200 -0.050 0.000 2.106 35 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 35 E C 2.177 178.759 176.600 -0.031 0.000 0.984 35 E CA 1.016 57.394 56.400 -0.037 0.000 0.806 35 E CB 0.081 29.773 29.700 -0.014 0.000 0.750 35 E HN 0.334 nan 8.360 nan 0.000 0.458 36 R N 0.188 120.678 120.500 -0.016 0.000 2.090 36 R HA -0.100 4.240 4.340 -0.000 0.000 0.228 36 R C 2.402 178.689 176.300 -0.022 0.000 1.110 36 R CA 0.609 56.703 56.100 -0.010 0.000 0.973 36 R CB -0.275 30.030 30.300 0.008 0.000 0.869 36 R HN 0.132 nan 8.270 nan 0.000 0.440 37 L N 1.682 122.880 121.223 -0.042 0.000 2.005 37 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 37 L C 1.759 178.589 176.870 -0.065 0.000 1.072 37 L CA 1.849 56.653 54.840 -0.059 0.000 0.744 37 L CB -0.415 41.572 42.059 -0.121 0.000 0.895 37 L HN 0.056 nan 8.230 nan 0.000 0.433 38 E N -0.785 119.365 120.200 -0.083 0.000 2.160 38 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 38 E C 2.084 178.658 176.600 -0.043 0.000 0.991 38 E CA 1.281 57.640 56.400 -0.068 0.000 0.810 38 E CB -0.251 29.405 29.700 -0.072 0.000 0.742 38 E HN 0.350 nan 8.360 nan 0.000 0.466 39 L N 0.570 121.772 121.223 -0.035 0.000 2.056 39 L HA -0.138 4.201 4.340 -0.000 0.000 0.207 39 L C 2.337 179.196 176.870 -0.020 0.000 1.078 39 L CA 1.477 56.303 54.840 -0.023 0.000 0.749 39 L CB -0.748 41.301 42.059 -0.018 0.000 0.901 39 L HN 0.273 nan 8.230 nan 0.000 0.433 40 c N -0.315 118.273 118.600 -0.020 0.000 2.429 40 c HA -0.156 4.414 4.570 -0.000 0.000 0.277 40 c C 2.505 176.585 174.090 -0.016 0.000 1.262 40 c CA 0.959 57.279 56.329 -0.015 0.000 1.733 40 c CB -0.976 41.527 42.510 -0.012 0.000 2.010 40 c HN 0.596 nan 8.230 nan 0.000 0.483 41 D N 0.377 120.763 120.400 -0.023 0.000 2.106 41 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 41 D C 1.944 178.233 176.300 -0.018 0.000 0.997 41 D CA 2.059 56.045 54.000 -0.023 0.000 0.834 41 D CB -0.716 40.065 40.800 -0.032 0.000 0.956 41 D HN 0.801 nan 8.370 nan 0.000 0.448 42 E N 1.170 121.358 120.200 -0.019 0.000 2.048 42 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 42 E C 2.201 178.794 176.600 -0.012 0.000 1.021 42 E CA 1.606 57.997 56.400 -0.016 0.000 0.825 42 E CB -0.107 29.584 29.700 -0.016 0.000 0.756 42 E HN 0.124 nan 8.360 nan 0.000 0.454 43 R N -0.092 120.401 120.500 -0.011 0.000 2.070 43 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 43 R C 2.338 178.634 176.300 -0.007 0.000 1.137 43 R CA 1.857 57.952 56.100 -0.008 0.000 0.945 43 R CB -0.369 29.926 30.300 -0.008 0.000 0.845 43 R HN 0.228 nan 8.270 nan 0.000 0.430 44 V N 1.058 120.968 119.914 -0.007 0.000 2.307 44 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 44 V C 2.471 178.562 176.094 -0.006 0.000 1.045 44 V CA 2.074 64.371 62.300 -0.006 0.000 1.024 44 V CB -0.480 31.340 31.823 -0.005 0.000 0.651 44 V HN 0.628 nan 8.190 nan 0.000 0.449 45 S N 1.028 116.724 115.700 -0.007 0.000 2.399 45 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 45 S C 2.150 176.746 174.600 -0.006 0.000 1.022 45 S CA 1.677 59.873 58.200 -0.007 0.000 0.983 45 S CB -0.703 62.491 63.200 -0.009 0.000 0.803 45 S HN 0.746 nan 8.310 nan 0.000 0.480 46 S N 2.622 118.318 115.700 -0.006 0.000 2.343 46 S HA -0.046 4.424 4.470 -0.000 0.000 0.219 46 S C 0.991 175.588 174.600 -0.004 0.000 1.033 46 S CA -0.002 58.194 58.200 -0.006 0.000 1.014 46 S CB -0.806 62.391 63.200 -0.006 0.000 0.915 46 S HN 0.551 nan 8.310 nan 0.000 0.435 47 R N 1.506 122.004 120.500 -0.004 0.000 2.583 47 R HA 0.171 4.511 4.340 -0.000 0.000 0.274 47 R C 1.576 177.874 176.300 -0.003 0.000 0.998 47 R CA 0.526 56.624 56.100 -0.003 0.000 1.081 47 R CB 0.251 30.549 30.300 -0.003 0.000 0.940 47 R HN 0.467 nan 8.270 nan 0.000 0.413 48 S N 2.329 118.028 115.700 -0.002 0.000 2.362 48 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 48 S C 0.170 174.769 174.600 -0.002 0.000 1.032 48 S CA 0.967 59.166 58.200 -0.002 0.000 0.973 48 S CB 0.365 63.563 63.200 -0.002 0.000 0.849 48 S HN 0.597 nan 8.310 nan 0.000 0.465 49 Q N 0.479 120.278 119.800 -0.001 0.000 2.325 49 Q HA 0.592 4.932 4.340 -0.000 0.000 0.270 49 Q C -1.152 174.847 176.000 -0.001 0.000 1.020 49 Q CA -0.354 55.448 55.803 -0.001 0.000 0.785 49 Q CB 2.129 30.866 28.738 -0.001 0.000 1.259 49 Q HN 0.264 nan 8.270 nan 0.000 0.452 50 T N 0.037 114.590 114.554 -0.001 0.000 2.907 50 T HA 0.108 4.458 4.350 -0.000 0.000 0.344 50 T C -0.875 173.825 174.700 -0.000 0.000 1.675 50 T CA -0.479 61.621 62.100 -0.001 0.000 1.076 50 T CB 1.193 70.060 68.868 -0.001 0.000 1.483 50 T HN 0.776 nan 8.240 nan 0.000 0.487 51 E N 1.279 121.479 120.200 -0.000 0.000 2.498 51 E HA 0.261 4.611 4.350 -0.000 0.000 0.203 51 E C 0.394 176.994 176.600 0.001 0.000 1.013 51 E CA -0.450 55.950 56.400 0.001 0.000 0.927 51 E CB 0.626 30.326 29.700 0.001 0.000 1.012 51 E HN 0.618 nan 8.360 nan 0.000 0.482 52 E N 2.032 122.232 120.200 0.000 0.000 2.354 52 E HA 0.106 4.456 4.350 -0.000 0.000 0.269 52 E C -0.848 175.752 176.600 0.001 0.000 1.036 52 E CA -0.271 56.130 56.400 0.001 0.000 0.876 52 E CB 0.686 30.386 29.700 -0.000 0.000 1.009 52 E HN 0.241 nan 8.360 nan 0.000 0.416 53 D N 1.168 121.569 120.400 0.002 0.000 2.559 53 D HA 0.235 4.875 4.640 -0.000 0.000 0.250 53 D C -0.880 175.422 176.300 0.004 0.000 1.135 53 D CA -0.754 53.248 54.000 0.003 0.000 0.955 53 D CB 0.972 41.775 40.800 0.005 0.000 1.442 53 D HN 0.344 nan 8.370 nan 0.000 0.471 54 c N 1.032 119.635 118.600 0.005 0.000 2.404 54 c HA 0.280 4.849 4.570 -0.000 0.000 0.325 54 c C 1.736 175.836 174.090 0.016 0.000 1.363 54 c CA -0.240 56.093 56.329 0.007 0.000 1.775 54 c CB -1.830 40.679 42.510 -0.001 0.000 2.254 54 c HN 0.688 nan 8.230 nan 0.000 0.568 55 T N 0.924 115.489 114.554 0.018 0.000 2.708 55 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 55 T C 1.855 176.574 174.700 0.032 0.000 1.037 55 T CA 1.790 63.905 62.100 0.026 0.000 1.146 55 T CB -0.073 68.808 68.868 0.022 0.000 0.865 55 T HN 0.755 nan 8.240 nan 0.000 0.435 56 E N 0.817 121.031 120.200 0.024 0.000 2.049 56 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 56 E C 2.101 178.722 176.600 0.036 0.000 1.007 56 E CA 1.579 57.993 56.400 0.023 0.000 0.809 56 E CB -0.031 29.677 29.700 0.012 0.000 0.749 56 E HN 0.431 nan 8.360 nan 0.000 0.450 57 E N 0.554 120.774 120.200 0.034 0.000 2.058 57 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 57 E C 1.969 178.622 176.600 0.088 0.000 0.997 57 E CA 1.172 57.599 56.400 0.045 0.000 0.801 57 E CB -0.357 29.355 29.700 0.020 0.000 0.746 57 E HN 0.260 nan 8.360 nan 0.000 0.450 58 L N 0.332 121.605 121.223 0.083 0.000 2.046 58 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 58 L C 1.887 178.864 176.870 0.179 0.000 1.077 58 L CA 1.609 56.532 54.840 0.138 0.000 0.747 58 L CB -0.333 41.783 42.059 0.096 0.000 0.896 58 L HN 0.161 nan 8.230 nan 0.000 0.432 59 L N -0.826 120.466 121.223 0.114 0.000 2.083 59 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 59 L C 2.230 179.168 176.870 0.114 0.000 1.083 59 L CA 1.210 56.111 54.840 0.101 0.000 0.752 59 L CB -0.905 41.193 42.059 0.065 0.000 0.899 59 L HN 0.287 nan 8.230 nan 0.000 0.433 60 D N -0.104 120.359 120.400 0.105 0.000 2.117 60 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 60 D C 1.877 178.263 176.300 0.145 0.000 0.987 60 D CA 1.169 55.224 54.000 0.092 0.000 0.829 60 D CB -0.146 40.696 40.800 0.070 0.000 0.961 60 D HN 0.212 nan 8.370 nan 0.000 0.460 61 F N 1.190 121.165 119.950 0.041 0.000 2.113 61 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 61 F C 2.054 177.882 175.800 0.048 0.000 1.103 61 F CA 1.076 59.098 58.000 0.037 0.000 1.248 61 F CB -0.367 38.647 39.000 0.023 0.000 0.999 61 F HN -0.114 nan 8.300 nan 0.000 0.475 62 L N -0.474 120.691 121.223 -0.097 0.000 2.141 62 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 62 L C 2.713 179.497 176.870 -0.145 0.000 1.094 62 L CA 1.436 56.160 54.840 -0.194 0.000 0.763 62 L CB -1.103 40.957 42.059 0.002 0.000 0.908 62 L HN 0.315 nan 8.230 nan 0.000 0.437 63 H N 0.544 119.548 119.070 -0.110 0.000 2.326 63 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 63 H C 2.108 177.375 175.328 -0.102 0.000 1.081 63 H CA 1.680 57.682 56.048 -0.076 0.000 1.334 63 H CB 0.365 30.102 29.762 -0.043 0.000 1.385 63 H HN 0.301 nan 8.280 nan 0.000 0.504 64 A N 1.473 124.298 122.820 0.009 0.000 1.873 64 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 64 A C 2.637 180.119 177.584 -0.170 0.000 1.186 64 A CA 1.402 53.405 52.037 -0.056 0.000 0.616 64 A CB -0.605 18.375 19.000 -0.033 0.000 0.823 64 A HN 0.418 nan 8.150 nan 0.000 0.442 65 R N -0.435 119.868 120.500 -0.329 0.000 2.066 65 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 65 R C 1.195 177.357 176.300 -0.231 0.000 1.131 65 R CA 1.777 57.670 56.100 -0.345 0.000 0.955 65 R CB -0.327 29.598 30.300 -0.624 0.000 0.851 65 R HN 0.413 nan 8.270 nan 0.000 0.432 66 D N -0.845 119.419 120.400 -0.227 0.000 2.219 66 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 66 D C 1.633 177.816 176.300 -0.194 0.000 0.970 66 D CA 1.098 54.992 54.000 -0.177 0.000 0.851 66 D CB -0.288 40.420 40.800 -0.153 0.000 0.943 66 D HN 0.468 nan 8.370 nan 0.000 0.488 67 H N -0.161 118.711 119.070 -0.330 0.000 2.353 67 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 67 H C 2.190 177.230 175.328 -0.479 0.000 1.090 67 H CA 1.981 57.796 56.048 -0.389 0.000 1.327 67 H CB -0.305 29.217 29.762 -0.400 0.000 1.383 67 H HN 0.173 nan 8.280 nan 0.000 0.508 68 c N -0.581 117.869 118.600 -0.249 0.000 2.453 68 c HA -0.065 4.505 4.570 -0.000 0.000 0.277 68 c C 2.785 176.770 174.090 -0.175 0.000 1.262 68 c CA 0.930 57.118 56.329 -0.234 0.000 1.718 68 c CB -1.227 41.222 42.510 -0.101 0.000 2.031 68 c HN 0.521 nan 8.230 nan 0.000 0.480 69 V N 1.968 121.802 119.914 -0.133 0.000 2.287 69 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 69 V C 2.991 179.056 176.094 -0.049 0.000 1.053 69 V CA 2.397 64.657 62.300 -0.067 0.000 1.027 69 V CB -1.411 30.377 31.823 -0.058 0.000 0.646 69 V HN 0.708 nan 8.190 nan 0.000 0.447 70 A N -1.553 121.201 122.820 -0.110 0.000 2.070 70 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 70 A C 1.961 179.532 177.584 -0.021 0.000 1.159 70 A CA 1.714 53.690 52.037 -0.102 0.000 0.656 70 A CB -0.858 18.049 19.000 -0.155 0.000 0.800 70 A HN 0.779 nan 8.150 nan 0.000 0.453 71 H N -0.792 118.156 119.070 -0.204 0.000 2.535 71 H HA 0.013 4.569 4.556 -0.000 0.000 0.273 71 H C 1.687 176.963 175.328 -0.086 0.000 0.983 71 H CA 1.179 57.126 56.048 -0.169 0.000 1.238 71 H CB 0.279 29.940 29.762 -0.169 0.000 1.412 71 H HN 0.710 nan 8.280 nan 0.000 0.562 72 K N -0.148 120.296 120.400 0.073 0.000 2.544 72 K HA 0.038 4.358 4.320 -0.000 0.000 0.213 72 K C 1.665 178.323 176.600 0.096 0.000 1.392 72 K CA -0.076 56.251 56.287 0.067 0.000 0.980 72 K CB -0.144 32.388 32.500 0.053 0.000 1.177 72 K HN -0.056 nan 8.250 nan 0.000 0.570 73 L N 1.640 122.935 121.223 0.120 0.000 2.021 73 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 73 L C 1.784 178.800 176.870 0.243 0.000 1.074 73 L CA 1.854 56.796 54.840 0.170 0.000 0.760 73 L CB -0.612 41.570 42.059 0.206 0.000 0.889 73 L HN 0.097 nan 8.230 nan 0.000 0.433 74 F N 0.401 120.344 119.950 -0.013 0.000 2.408 74 F HA -0.150 4.377 4.527 0.000 0.000 0.300 74 F C 2.302 178.094 175.800 -0.013 0.000 1.090 74 F CA 0.890 58.881 58.000 -0.014 0.000 1.427 74 F CB -1.030 37.958 39.000 -0.019 0.000 1.070 74 F HN 0.331 nan 8.300 nan 0.000 0.549 75 N N -0.656 118.136 118.700 0.153 0.000 2.453 75 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 75 N C 1.474 177.005 175.510 0.035 0.000 1.041 75 N CA 1.118 54.213 53.050 0.075 0.000 0.900 75 N CB -0.196 38.325 38.487 0.057 0.000 0.961 75 N HN 0.177 nan 8.380 nan 0.000 0.443 76 S N 0.098 115.814 115.700 0.026 0.000 2.540 76 S HA 0.258 4.728 4.470 -0.000 0.000 0.218 76 S C 0.781 175.357 174.600 -0.040 0.000 0.977 76 S CA -0.169 58.029 58.200 -0.003 0.000 0.918 76 S CB 0.674 63.877 63.200 0.004 0.000 0.806 76 S HN 0.129 nan 8.310 nan 0.000 0.496 77 L N 1.345 122.521 121.223 -0.078 0.000 2.332 77 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 77 L C 0.032 176.829 176.870 -0.121 0.000 1.016 77 L CA -0.929 53.824 54.840 -0.146 0.000 0.809 77 L CB 1.219 43.090 42.059 -0.313 0.000 1.280 77 L HN -0.036 nan 8.230 nan 0.000 0.447 78 K N 0.000 120.330 120.400 -0.117 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 78 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543