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 2a06_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 0.000 176.870 176.870 -0.000 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 3.819 123.733 119.914 0.000 0.000 2.417 14 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 14 V C -0.275 175.820 176.094 0.002 0.000 1.024 14 V CA -0.604 61.698 62.300 0.002 0.000 0.861 14 V CB 1.667 33.493 31.823 0.004 0.000 0.985 14 V HN 0.739 nan 8.190 nan 0.000 0.436 15 D N 6.584 126.986 120.400 0.004 0.000 2.383 15 D HA 0.188 4.828 4.640 -0.000 0.000 0.252 15 D C -1.636 174.668 176.300 0.007 0.000 1.166 15 D CA -1.759 52.243 54.000 0.003 0.000 0.879 15 D CB 2.186 42.990 40.800 0.006 0.000 1.164 15 D HN 0.226 nan 8.370 nan 0.000 0.462 16 P HA -0.114 nan 4.420 nan 0.000 0.221 16 P C 1.480 178.791 177.300 0.019 0.000 1.145 16 P CA 0.258 63.365 63.100 0.012 0.000 0.795 16 P CB 0.208 31.914 31.700 0.010 0.000 0.775 17 L N -0.538 120.697 121.223 0.021 0.000 2.079 17 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 17 L C 1.905 178.789 176.870 0.023 0.000 1.081 17 L CA 2.190 57.046 54.840 0.026 0.000 0.752 17 L CB -1.616 40.459 42.059 0.027 0.000 0.896 17 L HN -0.058 nan 8.230 nan 0.000 0.433 18 T N -1.078 113.489 114.554 0.021 0.000 2.708 18 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 18 T C 1.704 176.418 174.700 0.024 0.000 1.037 18 T CA 1.965 64.079 62.100 0.023 0.000 1.146 18 T CB -0.574 68.306 68.868 0.020 0.000 0.865 18 T HN 0.463 nan 8.240 nan 0.000 0.435 19 T N 2.200 116.766 114.554 0.020 0.000 2.622 19 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 19 T C 2.226 176.938 174.700 0.021 0.000 1.047 19 T CA 1.252 63.364 62.100 0.019 0.000 1.159 19 T CB -0.748 68.130 68.868 0.017 0.000 0.863 19 T HN 0.159 nan 8.240 nan 0.000 0.422 20 V N 1.473 121.399 119.914 0.020 0.000 2.392 20 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 20 V C 2.637 178.737 176.094 0.010 0.000 1.059 20 V CA 1.659 63.968 62.300 0.016 0.000 1.051 20 V CB -0.678 31.157 31.823 0.019 0.000 0.658 20 V HN 0.368 nan 8.190 nan 0.000 0.455 21 R N -0.244 120.264 120.500 0.015 0.000 2.096 21 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 21 R C 2.360 178.683 176.300 0.039 0.000 1.127 21 R CA 1.581 57.691 56.100 0.018 0.000 0.968 21 R CB -0.232 30.087 30.300 0.031 0.000 0.861 21 R HN 0.652 nan 8.270 nan 0.000 0.440 22 E N 0.514 120.738 120.200 0.041 0.000 2.072 22 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 22 E C 2.099 178.724 176.600 0.042 0.000 0.985 22 E CA 1.093 57.522 56.400 0.048 0.000 0.801 22 E CB -0.020 29.703 29.700 0.037 0.000 0.750 22 E HN 0.453 nan 8.360 nan 0.000 0.452 23 Q N 0.240 120.058 119.800 0.029 0.000 2.084 23 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 23 Q C 2.438 178.453 176.000 0.024 0.000 0.978 23 Q CA 1.398 57.216 55.803 0.025 0.000 0.844 23 Q CB -0.295 28.455 28.738 0.020 0.000 0.898 23 Q HN 0.300 nan 8.270 nan 0.000 0.426 24 c N 1.181 119.789 118.600 0.014 0.000 2.422 24 c HA -0.091 4.479 4.570 -0.000 0.000 0.279 24 c C 2.150 176.250 174.090 0.015 0.000 1.305 24 c CA 0.601 56.928 56.329 -0.003 0.000 1.757 24 c CB -0.702 41.783 42.510 -0.042 0.000 1.962 24 c HN 0.504 nan 8.230 nan 0.000 0.499 25 E N 0.104 120.337 120.200 0.055 0.000 2.472 25 E HA -0.152 4.198 4.350 -0.000 0.000 0.200 25 E C 2.141 178.810 176.600 0.115 0.000 1.046 25 E CA 0.511 56.991 56.400 0.133 0.000 0.871 25 E CB -0.013 29.808 29.700 0.201 0.000 0.806 25 E HN 0.650 nan 8.360 nan 0.000 0.533 26 Q N -0.034 119.808 119.800 0.069 0.000 2.187 26 Q HA 0.011 4.351 4.340 -0.000 0.000 0.199 26 Q C 0.904 176.935 176.000 0.052 0.000 0.957 26 Q CA 0.425 56.261 55.803 0.055 0.000 0.857 26 Q CB -0.030 28.732 28.738 0.040 0.000 0.929 26 Q HN 0.334 nan 8.270 nan 0.000 0.453 27 L N 1.879 123.129 121.223 0.046 0.000 2.543 27 L HA -0.085 4.255 4.340 -0.000 0.000 0.285 27 L C 1.918 178.819 176.870 0.051 0.000 1.236 27 L CA 0.082 54.947 54.840 0.041 0.000 0.871 27 L CB 0.120 42.197 42.059 0.031 0.000 1.121 27 L HN 0.245 nan 8.230 nan 0.000 0.501 28 E N 2.453 122.679 120.200 0.042 0.000 2.097 28 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 28 E C 1.940 178.572 176.600 0.052 0.000 1.000 28 E CA 1.845 58.271 56.400 0.043 0.000 0.804 28 E CB 0.163 29.883 29.700 0.032 0.000 0.740 28 E HN 0.584 nan 8.360 nan 0.000 0.454 29 K N -0.135 120.292 120.400 0.046 0.000 2.063 29 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 29 K C 2.163 178.813 176.600 0.082 0.000 1.048 29 K CA 1.781 58.097 56.287 0.049 0.000 0.928 29 K CB -0.139 32.378 32.500 0.029 0.000 0.713 29 K HN 0.256 nan 8.250 nan 0.000 0.442 30 C N -0.049 119.307 119.300 0.092 0.000 2.457 30 C HA -0.065 4.395 4.460 -0.000 0.000 0.278 30 C C 2.605 177.758 174.990 0.271 0.000 1.309 30 C CA 0.656 59.790 59.018 0.194 0.000 1.735 30 C CB -0.736 27.090 27.740 0.143 0.000 1.992 30 C HN 0.538 nan 8.230 nan 0.000 0.493 31 V N 0.307 120.314 119.914 0.154 0.000 2.343 31 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 31 V C 2.321 178.463 176.094 0.081 0.000 1.051 31 V CA 1.821 64.184 62.300 0.105 0.000 1.036 31 V CB -0.770 31.092 31.823 0.065 0.000 0.654 31 V HN 0.388 nan 8.190 nan 0.000 0.451 32 K N 1.365 121.813 120.400 0.080 0.000 2.026 32 K HA 0.018 4.338 4.320 -0.000 0.000 0.208 32 K C 2.484 179.129 176.600 0.074 0.000 1.048 32 K CA 1.772 58.095 56.287 0.060 0.000 0.929 32 K CB -0.931 31.599 32.500 0.051 0.000 0.713 32 K HN 0.615 nan 8.250 nan 0.000 0.439 33 A N 1.621 124.521 122.820 0.133 0.000 1.902 33 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 33 A C 2.267 179.923 177.584 0.120 0.000 1.181 33 A CA 1.523 53.663 52.037 0.173 0.000 0.623 33 A CB -0.471 18.706 19.000 0.294 0.000 0.818 33 A HN 0.274 nan 8.150 nan 0.000 0.443 34 R N -0.109 120.442 120.500 0.084 0.000 2.105 34 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 34 R C 1.945 178.176 176.300 -0.114 0.000 1.135 34 R CA 1.806 57.787 56.100 -0.198 0.000 0.967 34 R CB -0.254 29.907 30.300 -0.231 0.000 0.861 34 R HN 0.696 nan 8.270 nan 0.000 0.442 35 E N -0.267 119.911 120.200 -0.037 0.000 2.106 35 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 35 E C 2.149 178.735 176.600 -0.023 0.000 0.984 35 E CA 0.939 57.322 56.400 -0.029 0.000 0.806 35 E CB 0.057 29.753 29.700 -0.006 0.000 0.750 35 E HN 0.351 nan 8.360 nan 0.000 0.458 36 R N 0.280 120.776 120.500 -0.006 0.000 2.115 36 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 36 R C 2.369 178.660 176.300 -0.014 0.000 1.111 36 R CA 0.548 56.647 56.100 -0.002 0.000 0.976 36 R CB -0.240 30.069 30.300 0.015 0.000 0.870 36 R HN 0.124 nan 8.270 nan 0.000 0.445 37 L N 1.706 122.909 121.223 -0.033 0.000 2.005 37 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 37 L C 1.822 178.655 176.870 -0.060 0.000 1.072 37 L CA 1.801 56.610 54.840 -0.052 0.000 0.744 37 L CB -0.358 41.635 42.059 -0.111 0.000 0.895 37 L HN 0.070 nan 8.230 nan 0.000 0.433 38 E N -0.418 119.736 120.200 -0.076 0.000 2.118 38 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 38 E C 2.316 178.892 176.600 -0.039 0.000 0.992 38 E CA 1.470 57.832 56.400 -0.063 0.000 0.804 38 E CB -0.333 29.327 29.700 -0.066 0.000 0.741 38 E HN 0.500 nan 8.360 nan 0.000 0.458 39 L N 0.561 121.766 121.223 -0.031 0.000 2.012 39 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 39 L C 2.835 179.695 176.870 -0.017 0.000 1.073 39 L CA 1.047 55.875 54.840 -0.020 0.000 0.748 39 L CB -0.433 41.618 42.059 -0.014 0.000 0.891 39 L HN 0.370 nan 8.230 nan 0.000 0.431 40 c N 0.234 118.824 118.600 -0.017 0.000 2.413 40 c HA -0.205 4.365 4.570 -0.000 0.000 0.276 40 c C 2.496 176.577 174.090 -0.015 0.000 1.236 40 c CA 1.161 57.482 56.329 -0.013 0.000 1.735 40 c CB -0.838 41.666 42.510 -0.010 0.000 2.031 40 c HN 0.552 nan 8.230 nan 0.000 0.474 41 D N 0.277 120.664 120.400 -0.022 0.000 2.106 41 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 41 D C 2.024 178.314 176.300 -0.017 0.000 0.997 41 D CA 1.894 55.880 54.000 -0.022 0.000 0.834 41 D CB -0.779 40.002 40.800 -0.031 0.000 0.956 41 D HN 0.806 nan 8.370 nan 0.000 0.448 42 E N 1.216 121.405 120.200 -0.019 0.000 2.035 42 E HA -0.297 4.052 4.350 -0.000 0.000 0.204 42 E C 2.256 178.849 176.600 -0.011 0.000 1.025 42 E CA 1.411 57.802 56.400 -0.015 0.000 0.835 42 E CB -0.126 29.564 29.700 -0.015 0.000 0.764 42 E HN 0.106 nan 8.360 nan 0.000 0.457 43 R N 0.102 120.596 120.500 -0.010 0.000 2.094 43 R HA -0.168 4.171 4.340 -0.000 0.000 0.239 43 R C 2.454 178.750 176.300 -0.007 0.000 1.137 43 R CA 2.039 58.135 56.100 -0.008 0.000 0.943 43 R CB -0.378 29.918 30.300 -0.007 0.000 0.850 43 R HN 0.218 nan 8.270 nan 0.000 0.433 44 V N 0.982 120.892 119.914 -0.007 0.000 2.237 44 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 44 V C 2.445 178.535 176.094 -0.006 0.000 1.046 44 V CA 2.150 64.446 62.300 -0.006 0.000 1.007 44 V CB -0.637 31.183 31.823 -0.006 0.000 0.638 44 V HN 0.649 nan 8.190 nan 0.000 0.445 45 S N 1.034 116.730 115.700 -0.007 0.000 2.440 45 S HA -0.173 4.297 4.470 -0.000 0.000 0.238 45 S C 1.802 176.398 174.600 -0.006 0.000 1.010 45 S CA 1.478 59.673 58.200 -0.007 0.000 0.972 45 S CB -0.663 62.532 63.200 -0.009 0.000 0.774 45 S HN 0.732 nan 8.310 nan 0.000 0.501 46 S N 0.872 116.569 115.700 -0.006 0.000 2.710 46 S HA 0.280 4.750 4.470 -0.000 0.000 0.224 46 S C 0.347 174.944 174.600 -0.005 0.000 0.948 46 S CA -0.856 57.340 58.200 -0.006 0.000 0.949 46 S CB -0.227 62.969 63.200 -0.006 0.000 0.778 46 S HN 0.431 nan 8.310 nan 0.000 0.498 47 R N 0.882 121.380 120.500 -0.004 0.000 2.409 47 R HA 0.410 4.750 4.340 -0.000 0.000 0.313 47 R C 0.513 176.811 176.300 -0.003 0.000 0.953 47 R CA -0.236 55.862 56.100 -0.003 0.000 0.849 47 R CB 1.456 31.754 30.300 -0.003 0.000 1.171 47 R HN 0.189 nan 8.270 nan 0.000 0.458 48 S N 1.886 117.585 115.700 -0.003 0.000 2.393 48 S HA -0.241 4.229 4.470 -0.000 0.000 0.234 48 S C 0.405 175.004 174.600 -0.002 0.000 1.064 48 S CA 1.579 59.778 58.200 -0.002 0.000 1.088 48 S CB -0.017 63.182 63.200 -0.002 0.000 0.939 48 S HN 0.567 nan 8.310 nan 0.000 0.448 49 Q N -0.638 119.160 119.800 -0.002 0.000 2.275 49 Q HA 0.533 4.873 4.340 -0.000 0.000 0.258 49 Q C -1.130 174.870 176.000 -0.002 0.000 0.960 49 Q CA -0.167 55.635 55.803 -0.001 0.000 0.801 49 Q CB 2.445 31.182 28.738 -0.001 0.000 1.302 49 Q HN 0.165 nan 8.270 nan 0.000 0.433 50 T N 0.049 114.602 114.554 -0.001 0.000 3.041 50 T HA 0.146 4.496 4.350 -0.000 0.000 0.321 50 T C 0.167 174.867 174.700 -0.001 0.000 1.184 50 T CA -0.446 61.653 62.100 -0.001 0.000 1.050 50 T CB 1.245 70.112 68.868 -0.002 0.000 1.159 50 T HN 0.733 nan 8.240 nan 0.000 0.469 51 E N 2.332 122.531 120.200 -0.001 0.000 2.435 51 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 51 E C 0.536 177.136 176.600 0.000 0.000 1.029 51 E CA -0.112 56.288 56.400 -0.000 0.000 0.865 51 E CB 0.435 30.135 29.700 -0.000 0.000 0.833 51 E HN 0.700 nan 8.360 nan 0.000 0.510 52 E N 1.939 122.139 120.200 -0.000 0.000 2.383 52 E HA 0.056 4.406 4.350 -0.000 0.000 0.264 52 E C -0.764 175.836 176.600 0.000 0.000 1.050 52 E CA -0.110 56.290 56.400 -0.000 0.000 0.896 52 E CB 0.651 30.350 29.700 -0.001 0.000 0.982 52 E HN 0.223 nan 8.360 nan 0.000 0.424 53 D N 1.207 121.608 120.400 0.001 0.000 2.592 53 D HA 0.235 4.875 4.640 -0.000 0.000 0.263 53 D C -0.793 175.509 176.300 0.003 0.000 1.132 53 D CA -0.726 53.275 54.000 0.002 0.000 0.996 53 D CB 0.904 41.706 40.800 0.004 0.000 1.442 53 D HN 0.349 nan 8.370 nan 0.000 0.486 54 c N 0.532 119.134 118.600 0.004 0.000 2.589 54 c HA 0.268 4.838 4.570 -0.000 0.000 0.307 54 c C 1.846 175.945 174.090 0.015 0.000 1.328 54 c CA -0.157 56.176 56.329 0.006 0.000 1.742 54 c CB -1.660 40.850 42.510 -0.001 0.000 2.037 54 c HN 0.704 nan 8.230 nan 0.000 0.592 55 T N 1.134 115.698 114.554 0.017 0.000 2.665 55 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 55 T C 1.807 176.524 174.700 0.029 0.000 1.035 55 T CA 1.981 64.095 62.100 0.024 0.000 1.151 55 T CB -0.099 68.780 68.868 0.019 0.000 0.862 55 T HN 0.749 nan 8.240 nan 0.000 0.438 56 E N 0.707 120.919 120.200 0.020 0.000 2.049 56 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 56 E C 2.139 178.759 176.600 0.033 0.000 1.007 56 E CA 1.564 57.975 56.400 0.019 0.000 0.809 56 E CB -0.036 29.669 29.700 0.008 0.000 0.749 56 E HN 0.463 nan 8.360 nan 0.000 0.450 57 E N 0.439 120.659 120.200 0.033 0.000 2.085 57 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 57 E C 1.928 178.584 176.600 0.093 0.000 0.994 57 E CA 1.006 57.435 56.400 0.049 0.000 0.801 57 E CB -0.252 29.463 29.700 0.024 0.000 0.743 57 E HN 0.237 nan 8.360 nan 0.000 0.453 58 L N 0.290 121.564 121.223 0.085 0.000 2.046 58 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 58 L C 1.854 178.829 176.870 0.175 0.000 1.077 58 L CA 1.590 56.514 54.840 0.140 0.000 0.747 58 L CB -0.317 41.799 42.059 0.094 0.000 0.896 58 L HN 0.160 nan 8.230 nan 0.000 0.432 59 L N -0.841 120.446 121.223 0.107 0.000 2.083 59 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 59 L C 2.225 179.154 176.870 0.098 0.000 1.083 59 L CA 1.300 56.194 54.840 0.089 0.000 0.752 59 L CB -0.891 41.198 42.059 0.050 0.000 0.899 59 L HN 0.269 nan 8.230 nan 0.000 0.433 60 D N -0.047 120.406 120.400 0.089 0.000 2.104 60 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 60 D C 1.847 178.227 176.300 0.134 0.000 0.994 60 D CA 1.219 55.265 54.000 0.077 0.000 0.830 60 D CB -0.213 40.625 40.800 0.063 0.000 0.959 60 D HN 0.200 nan 8.370 nan 0.000 0.452 61 F N 1.016 120.990 119.950 0.039 0.000 2.102 61 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 61 F C 1.984 177.813 175.800 0.048 0.000 1.105 61 F CA 1.188 59.211 58.000 0.038 0.000 1.239 61 F CB -0.414 38.600 39.000 0.023 0.000 0.991 61 F HN -0.084 nan 8.300 nan 0.000 0.474 62 L N -0.386 120.758 121.223 -0.131 0.000 2.083 62 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 62 L C 2.749 179.517 176.870 -0.171 0.000 1.083 62 L CA 1.576 56.282 54.840 -0.224 0.000 0.752 62 L CB -1.107 40.952 42.059 0.000 0.000 0.899 62 L HN 0.339 nan 8.230 nan 0.000 0.433 63 H N 0.373 119.360 119.070 -0.138 0.000 2.321 63 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 63 H C 2.121 177.373 175.328 -0.127 0.000 1.087 63 H CA 1.726 57.713 56.048 -0.102 0.000 1.319 63 H CB 0.344 30.067 29.762 -0.066 0.000 1.379 63 H HN 0.329 nan 8.280 nan 0.000 0.501 64 A N 1.534 124.325 122.820 -0.048 0.000 1.858 64 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 64 A C 2.632 180.099 177.584 -0.195 0.000 1.190 64 A CA 1.541 53.521 52.037 -0.094 0.000 0.617 64 A CB -0.683 18.285 19.000 -0.054 0.000 0.827 64 A HN 0.432 nan 8.150 nan 0.000 0.443 65 R N -0.462 119.820 120.500 -0.363 0.000 2.073 65 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 65 R C 1.268 177.414 176.300 -0.255 0.000 1.134 65 R CA 1.895 57.778 56.100 -0.362 0.000 0.952 65 R CB -0.382 29.543 30.300 -0.626 0.000 0.850 65 R HN 0.429 nan 8.270 nan 0.000 0.433 66 D N -0.912 119.336 120.400 -0.254 0.000 2.219 66 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 66 D C 1.633 177.786 176.300 -0.244 0.000 0.970 66 D CA 1.071 54.947 54.000 -0.207 0.000 0.851 66 D CB -0.282 40.416 40.800 -0.169 0.000 0.943 66 D HN 0.440 nan 8.370 nan 0.000 0.488 67 H N -0.189 118.655 119.070 -0.378 0.000 2.357 67 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 67 H C 2.151 177.141 175.328 -0.564 0.000 1.082 67 H CA 1.779 57.552 56.048 -0.460 0.000 1.342 67 H CB -0.376 29.116 29.762 -0.449 0.000 1.389 67 H HN 0.190 nan 8.280 nan 0.000 0.511 68 c N -0.621 117.763 118.600 -0.359 0.000 2.453 68 c HA -0.065 4.505 4.570 -0.000 0.000 0.277 68 c C 2.780 176.714 174.090 -0.259 0.000 1.262 68 c CA 0.977 57.117 56.329 -0.316 0.000 1.718 68 c CB -1.234 41.199 42.510 -0.129 0.000 2.031 68 c HN 0.487 nan 8.230 nan 0.000 0.480 69 V N 1.945 121.738 119.914 -0.201 0.000 2.332 69 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 69 V C 3.009 179.022 176.094 -0.135 0.000 1.055 69 V CA 2.288 64.513 62.300 -0.124 0.000 1.038 69 V CB -1.377 30.389 31.823 -0.096 0.000 0.651 69 V HN 0.716 nan 8.190 nan 0.000 0.450 70 A N -1.226 121.450 122.820 -0.240 0.000 2.019 70 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 70 A C 1.964 179.452 177.584 -0.159 0.000 1.164 70 A CA 1.880 53.767 52.037 -0.250 0.000 0.644 70 A CB -0.855 17.957 19.000 -0.314 0.000 0.805 70 A HN 0.765 nan 8.150 nan 0.000 0.449 71 H N -1.261 117.663 119.070 -0.242 0.000 2.502 71 H HA 0.037 4.593 4.556 -0.000 0.000 0.283 71 H C 1.821 177.086 175.328 -0.105 0.000 1.015 71 H CA 1.152 57.085 56.048 -0.192 0.000 1.298 71 H CB 0.233 29.880 29.762 -0.192 0.000 1.411 71 H HN 0.483 nan 8.280 nan 0.000 0.556 72 K N -0.182 120.246 120.400 0.047 0.000 2.325 72 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 72 K C 1.713 178.365 176.600 0.086 0.000 1.128 72 K CA -0.026 56.292 56.287 0.052 0.000 0.931 72 K CB 0.036 32.558 32.500 0.036 0.000 1.125 72 K HN -0.078 nan 8.250 nan 0.000 0.487 73 L N 1.411 122.693 121.223 0.098 0.000 2.058 73 L HA -0.242 4.098 4.340 -0.000 0.000 0.226 73 L C 1.836 178.871 176.870 0.274 0.000 1.089 73 L CA 1.948 56.891 54.840 0.172 0.000 0.799 73 L CB -0.576 41.606 42.059 0.205 0.000 0.900 73 L HN 0.083 nan 8.230 nan 0.000 0.442 74 F N 0.054 119.997 119.950 -0.012 0.000 2.333 74 F HA -0.152 4.375 4.527 0.000 0.000 0.300 74 F C 2.331 178.126 175.800 -0.009 0.000 1.083 74 F CA 0.916 58.910 58.000 -0.010 0.000 1.395 74 F CB -1.118 37.876 39.000 -0.011 0.000 1.056 74 F HN 0.309 nan 8.300 nan 0.000 0.529 75 N N -0.425 118.374 118.700 0.165 0.000 2.381 75 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 75 N C 1.512 177.047 175.510 0.041 0.000 1.025 75 N CA 1.186 54.284 53.050 0.081 0.000 0.888 75 N CB -0.270 38.252 38.487 0.059 0.000 0.965 75 N HN 0.140 nan 8.380 nan 0.000 0.438 76 S N -0.226 115.497 115.700 0.037 0.000 2.540 76 S HA 0.270 4.740 4.470 -0.000 0.000 0.218 76 S C 0.735 175.317 174.600 -0.030 0.000 0.977 76 S CA -0.192 58.012 58.200 0.006 0.000 0.918 76 S CB 0.752 63.961 63.200 0.014 0.000 0.806 76 S HN 0.115 nan 8.310 nan 0.000 0.496 77 L N 1.172 122.353 121.223 -0.069 0.000 2.332 77 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 77 L C 0.254 177.044 176.870 -0.134 0.000 1.016 77 L CA -0.795 53.959 54.840 -0.144 0.000 0.809 77 L CB 1.247 43.123 42.059 -0.304 0.000 1.280 77 L HN -0.019 nan 8.230 nan 0.000 0.447 78 K N 0.000 120.322 120.400 -0.130 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 78 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543