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_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 -0.001 0.000 0.813 13 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 14 V N 3.938 123.853 119.914 0.001 0.000 2.384 14 V HA 0.433 4.553 4.120 0.000 0.000 0.287 14 V C -0.272 175.823 176.094 0.003 0.000 1.020 14 V CA -0.576 61.726 62.300 0.003 0.000 0.850 14 V CB 1.526 33.352 31.823 0.005 0.000 0.987 14 V HN 0.767 nan 8.190 nan 0.000 0.436 15 D N 6.791 127.194 120.400 0.005 0.000 2.383 15 D HA 0.182 4.822 4.640 0.000 0.000 0.252 15 D C -1.604 174.701 176.300 0.009 0.000 1.166 15 D CA -1.756 52.247 54.000 0.004 0.000 0.879 15 D CB 2.203 43.008 40.800 0.007 0.000 1.164 15 D HN 0.222 nan 8.370 nan 0.000 0.462 16 P HA -0.115 nan 4.420 nan 0.000 0.222 16 P C 1.528 178.841 177.300 0.023 0.000 1.147 16 P CA 0.239 63.348 63.100 0.015 0.000 0.790 16 P CB 0.189 31.899 31.700 0.016 0.000 0.780 17 L N -0.410 120.828 121.223 0.025 0.000 2.081 17 L HA -0.174 4.166 4.340 0.000 0.000 0.212 17 L C 1.889 178.774 176.870 0.025 0.000 1.080 17 L CA 2.225 57.082 54.840 0.029 0.000 0.754 17 L CB -1.653 40.424 42.059 0.030 0.000 0.893 17 L HN -0.041 nan 8.230 nan 0.000 0.433 18 T N -1.208 113.360 114.554 0.023 0.000 2.708 18 T HA -0.156 4.194 4.350 0.000 0.000 0.266 18 T C 1.707 176.422 174.700 0.025 0.000 1.037 18 T CA 1.944 64.059 62.100 0.024 0.000 1.146 18 T CB -0.571 68.309 68.868 0.021 0.000 0.865 18 T HN 0.463 nan 8.240 nan 0.000 0.435 19 T N 2.180 116.746 114.554 0.021 0.000 2.674 19 T HA -0.093 4.257 4.350 0.000 0.000 0.265 19 T C 2.227 176.940 174.700 0.021 0.000 1.039 19 T CA 1.206 63.318 62.100 0.020 0.000 1.150 19 T CB -0.723 68.155 68.868 0.018 0.000 0.864 19 T HN 0.152 nan 8.240 nan 0.000 0.427 20 V N 1.442 121.369 119.914 0.021 0.000 2.392 20 V HA -0.194 3.926 4.120 0.000 0.000 0.249 20 V C 2.625 178.725 176.094 0.010 0.000 1.059 20 V CA 1.638 63.947 62.300 0.016 0.000 1.051 20 V CB -0.670 31.165 31.823 0.019 0.000 0.658 20 V HN 0.365 nan 8.190 nan 0.000 0.455 21 R N -0.269 120.240 120.500 0.015 0.000 2.092 21 R HA -0.136 4.204 4.340 0.000 0.000 0.231 21 R C 2.358 178.681 176.300 0.038 0.000 1.119 21 R CA 1.526 57.636 56.100 0.017 0.000 0.970 21 R CB -0.212 30.106 30.300 0.030 0.000 0.864 21 R HN 0.651 nan 8.270 nan 0.000 0.440 22 E N 0.498 120.722 120.200 0.040 0.000 2.072 22 E HA -0.218 4.132 4.350 0.000 0.000 0.191 22 E C 2.082 178.707 176.600 0.042 0.000 0.985 22 E CA 1.091 57.520 56.400 0.047 0.000 0.801 22 E CB -0.016 29.706 29.700 0.037 0.000 0.750 22 E HN 0.452 nan 8.360 nan 0.000 0.452 23 Q N 0.190 120.008 119.800 0.029 0.000 2.084 23 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 23 Q C 2.405 178.419 176.000 0.024 0.000 0.978 23 Q CA 1.321 57.139 55.803 0.025 0.000 0.844 23 Q CB -0.243 28.506 28.738 0.019 0.000 0.898 23 Q HN 0.295 nan 8.270 nan 0.000 0.426 24 c N 1.147 119.755 118.600 0.013 0.000 2.435 24 c HA -0.081 4.489 4.570 0.000 0.000 0.279 24 c C 2.125 176.224 174.090 0.015 0.000 1.321 24 c CA 0.558 56.884 56.329 -0.004 0.000 1.752 24 c CB -0.652 41.831 42.510 -0.044 0.000 1.959 24 c HN 0.506 nan 8.230 nan 0.000 0.500 25 E N 0.170 120.403 120.200 0.055 0.000 2.472 25 E HA -0.151 4.199 4.350 0.000 0.000 0.200 25 E C 2.100 178.769 176.600 0.114 0.000 1.046 25 E CA 0.507 56.988 56.400 0.135 0.000 0.871 25 E CB -0.020 29.804 29.700 0.207 0.000 0.806 25 E HN 0.651 nan 8.360 nan 0.000 0.533 26 Q N -0.072 119.770 119.800 0.069 0.000 2.245 26 Q HA 0.021 4.361 4.340 0.000 0.000 0.201 26 Q C 0.862 176.892 176.000 0.051 0.000 0.955 26 Q CA 0.399 56.235 55.803 0.055 0.000 0.870 26 Q CB 0.050 28.811 28.738 0.039 0.000 0.945 26 Q HN 0.339 nan 8.270 nan 0.000 0.461 27 L N 1.849 123.100 121.223 0.047 0.000 2.514 27 L HA -0.065 4.275 4.340 0.000 0.000 0.280 27 L C 1.924 178.824 176.870 0.050 0.000 1.223 27 L CA 0.064 54.928 54.840 0.041 0.000 0.864 27 L CB 0.171 42.248 42.059 0.030 0.000 1.118 27 L HN 0.231 nan 8.230 nan 0.000 0.494 28 E N 2.515 122.740 120.200 0.042 0.000 2.097 28 E HA -0.269 4.081 4.350 0.000 0.000 0.196 28 E C 1.918 178.548 176.600 0.051 0.000 1.000 28 E CA 1.832 58.258 56.400 0.042 0.000 0.804 28 E CB 0.171 29.890 29.700 0.032 0.000 0.740 28 E HN 0.578 nan 8.360 nan 0.000 0.454 29 K N -0.169 120.258 120.400 0.045 0.000 2.063 29 K HA -0.164 4.156 4.320 0.000 0.000 0.208 29 K C 2.158 178.807 176.600 0.083 0.000 1.048 29 K CA 1.714 58.030 56.287 0.048 0.000 0.928 29 K CB -0.120 32.396 32.500 0.027 0.000 0.713 29 K HN 0.253 nan 8.250 nan 0.000 0.442 30 C N -0.064 119.292 119.300 0.093 0.000 2.457 30 C HA -0.060 4.400 4.460 0.000 0.000 0.278 30 C C 2.594 177.750 174.990 0.277 0.000 1.309 30 C CA 0.642 59.778 59.018 0.196 0.000 1.735 30 C CB -0.698 27.127 27.740 0.141 0.000 1.992 30 C HN 0.530 nan 8.230 nan 0.000 0.493 31 V N 0.253 120.261 119.914 0.156 0.000 2.427 31 V HA -0.151 3.969 4.120 0.000 0.000 0.248 31 V C 2.306 178.448 176.094 0.079 0.000 1.051 31 V CA 1.816 64.178 62.300 0.105 0.000 1.048 31 V CB -0.750 31.112 31.823 0.064 0.000 0.666 31 V HN 0.393 nan 8.190 nan 0.000 0.456 32 K N 1.339 121.787 120.400 0.080 0.000 2.057 32 K HA 0.050 4.370 4.320 0.000 0.000 0.206 32 K C 2.485 179.129 176.600 0.074 0.000 1.050 32 K CA 1.706 58.029 56.287 0.059 0.000 0.935 32 K CB -0.882 31.648 32.500 0.050 0.000 0.715 32 K HN 0.609 nan 8.250 nan 0.000 0.439 33 A N 1.668 124.569 122.820 0.134 0.000 1.902 33 A HA -0.175 4.145 4.320 0.000 0.000 0.217 33 A C 2.258 179.914 177.584 0.121 0.000 1.181 33 A CA 1.505 53.648 52.037 0.177 0.000 0.623 33 A CB -0.463 18.718 19.000 0.303 0.000 0.818 33 A HN 0.266 nan 8.150 nan 0.000 0.443 34 R N -0.128 120.419 120.500 0.077 0.000 2.096 34 R HA -0.157 4.183 4.340 0.000 0.000 0.235 34 R C 1.928 178.155 176.300 -0.122 0.000 1.127 34 R CA 1.751 57.722 56.100 -0.215 0.000 0.968 34 R CB -0.242 29.904 30.300 -0.257 0.000 0.861 34 R HN 0.695 nan 8.270 nan 0.000 0.440 35 E N -0.240 119.935 120.200 -0.042 0.000 2.106 35 E HA -0.151 4.199 4.350 0.000 0.000 0.192 35 E C 2.150 178.735 176.600 -0.025 0.000 0.984 35 E CA 0.928 57.309 56.400 -0.031 0.000 0.806 35 E CB 0.060 29.755 29.700 -0.008 0.000 0.750 35 E HN 0.345 nan 8.360 nan 0.000 0.458 36 R N 0.308 120.803 120.500 -0.008 0.000 2.115 36 R HA -0.106 4.234 4.340 0.000 0.000 0.230 36 R C 2.398 178.689 176.300 -0.016 0.000 1.111 36 R CA 0.614 56.712 56.100 -0.003 0.000 0.976 36 R CB -0.270 30.038 30.300 0.014 0.000 0.870 36 R HN 0.128 nan 8.270 nan 0.000 0.445 37 L N 1.687 122.889 121.223 -0.035 0.000 2.027 37 L HA -0.107 4.233 4.340 0.000 0.000 0.206 37 L C 1.805 178.637 176.870 -0.063 0.000 1.074 37 L CA 1.792 56.599 54.840 -0.054 0.000 0.745 37 L CB -0.296 41.696 42.059 -0.111 0.000 0.898 37 L HN 0.074 nan 8.230 nan 0.000 0.433 38 E N -0.440 119.713 120.200 -0.078 0.000 2.110 38 E HA -0.232 4.118 4.350 0.000 0.000 0.193 38 E C 2.313 178.889 176.600 -0.040 0.000 0.988 38 E CA 1.375 57.737 56.400 -0.064 0.000 0.804 38 E CB -0.296 29.363 29.700 -0.068 0.000 0.745 38 E HN 0.500 nan 8.360 nan 0.000 0.458 39 L N 0.609 121.813 121.223 -0.032 0.000 2.012 39 L HA -0.244 4.096 4.340 0.000 0.000 0.210 39 L C 2.837 179.697 176.870 -0.018 0.000 1.073 39 L CA 1.066 55.894 54.840 -0.021 0.000 0.748 39 L CB -0.447 41.603 42.059 -0.015 0.000 0.891 39 L HN 0.368 nan 8.230 nan 0.000 0.431 40 c N 0.261 118.851 118.600 -0.018 0.000 2.413 40 c HA -0.212 4.358 4.570 0.000 0.000 0.276 40 c C 2.493 176.574 174.090 -0.015 0.000 1.236 40 c CA 1.222 57.543 56.329 -0.013 0.000 1.735 40 c CB -0.853 41.650 42.510 -0.010 0.000 2.031 40 c HN 0.552 nan 8.230 nan 0.000 0.474 41 D N 0.094 120.481 120.400 -0.022 0.000 2.106 41 D HA -0.192 4.448 4.640 0.000 0.000 0.191 41 D C 2.013 178.303 176.300 -0.017 0.000 0.997 41 D CA 1.903 55.890 54.000 -0.022 0.000 0.834 41 D CB -0.658 40.123 40.800 -0.031 0.000 0.956 41 D HN 0.728 nan 8.370 nan 0.000 0.448 42 E N 0.695 120.884 120.200 -0.019 0.000 2.023 42 E HA -0.223 4.127 4.350 0.000 0.000 0.196 42 E C 2.218 178.811 176.600 -0.011 0.000 1.003 42 E CA 1.157 57.548 56.400 -0.015 0.000 0.809 42 E CB 0.060 29.751 29.700 -0.016 0.000 0.755 42 E HN 0.071 nan 8.360 nan 0.000 0.449 43 R N -0.107 120.387 120.500 -0.011 0.000 2.094 43 R HA -0.184 4.156 4.340 0.000 0.000 0.239 43 R C 2.250 178.546 176.300 -0.007 0.000 1.137 43 R CA 1.996 58.091 56.100 -0.008 0.000 0.943 43 R CB -0.417 29.879 30.300 -0.007 0.000 0.850 43 R HN 0.151 nan 8.270 nan 0.000 0.433 44 V N 0.962 120.872 119.914 -0.007 0.000 2.261 44 V HA -0.257 3.863 4.120 0.000 0.000 0.246 44 V C 2.473 178.564 176.094 -0.006 0.000 1.047 44 V CA 2.109 64.406 62.300 -0.006 0.000 1.015 44 V CB -0.598 31.222 31.823 -0.005 0.000 0.642 44 V HN 0.646 nan 8.190 nan 0.000 0.446 45 S N 1.289 116.984 115.700 -0.007 0.000 2.400 45 S HA -0.212 4.258 4.470 0.000 0.000 0.232 45 S C 2.003 176.599 174.600 -0.006 0.000 1.025 45 S CA 1.605 59.801 58.200 -0.007 0.000 0.993 45 S CB -0.848 62.346 63.200 -0.009 0.000 0.808 45 S HN 0.746 nan 8.310 nan 0.000 0.478 46 S N 1.115 116.811 115.700 -0.006 0.000 2.595 46 S HA 0.094 4.564 4.470 0.000 0.000 0.235 46 S C 0.733 175.330 174.600 -0.004 0.000 0.974 46 S CA -0.386 57.810 58.200 -0.006 0.000 0.942 46 S CB -0.312 62.885 63.200 -0.006 0.000 0.766 46 S HN 0.561 nan 8.310 nan 0.000 0.536 47 R N -0.088 120.409 120.500 -0.004 0.000 2.700 47 R HA 0.624 4.964 4.340 0.000 0.000 0.253 47 R C 0.585 176.884 176.300 -0.003 0.000 1.091 47 R CA -0.093 56.005 56.100 -0.003 0.000 1.104 47 R CB 1.011 31.309 30.300 -0.003 0.000 1.202 47 R HN 0.175 nan 8.270 nan 0.000 0.532 48 S N -0.379 115.320 115.700 -0.002 0.000 2.613 48 S HA 0.089 4.559 4.470 0.000 0.000 0.235 48 S C -0.104 174.496 174.600 -0.002 0.000 1.073 48 S CA -0.054 58.145 58.200 -0.002 0.000 0.899 48 S CB 0.663 63.862 63.200 -0.002 0.000 0.818 48 S HN 0.448 nan 8.310 nan 0.000 0.484 49 Q N 0.953 120.752 119.800 -0.002 0.000 2.309 49 Q HA 0.675 5.015 4.340 0.000 0.000 0.270 49 Q C -1.280 174.719 176.000 -0.001 0.000 1.023 49 Q CA -0.178 55.624 55.803 -0.001 0.000 0.758 49 Q CB 2.244 30.981 28.738 -0.001 0.000 1.247 49 Q HN 0.151 nan 8.270 nan 0.000 0.455 50 T N 0.683 115.237 114.554 -0.001 0.000 3.087 50 T HA 0.152 4.502 4.350 0.000 0.000 0.351 50 T C -0.806 173.894 174.700 -0.001 0.000 1.520 50 T CA -0.495 61.604 62.100 -0.001 0.000 1.111 50 T CB 1.063 69.930 68.868 -0.002 0.000 1.353 50 T HN 0.630 nan 8.240 nan 0.000 0.481 51 E N 1.747 121.947 120.200 -0.000 0.000 2.479 51 E HA 0.243 4.593 4.350 0.000 0.000 0.193 51 E C 0.564 177.164 176.600 0.000 0.000 1.049 51 E CA -0.060 56.340 56.400 0.000 0.000 0.870 51 E CB 0.099 29.799 29.700 0.000 0.000 0.944 51 E HN 0.703 nan 8.360 nan 0.000 0.492 52 E N 1.344 121.544 120.200 -0.000 0.000 2.366 52 E HA 0.224 4.574 4.350 0.000 0.000 0.266 52 E C -0.692 175.908 176.600 0.001 0.000 1.051 52 E CA -0.300 56.100 56.400 0.000 0.000 0.884 52 E CB 0.571 30.271 29.700 -0.001 0.000 1.006 52 E HN 0.177 nan 8.360 nan 0.000 0.417 53 D N 0.804 121.205 120.400 0.002 0.000 2.610 53 D HA 0.215 4.855 4.640 0.000 0.000 0.271 53 D C -0.877 175.426 176.300 0.004 0.000 1.174 53 D CA -0.687 53.315 54.000 0.003 0.000 0.949 53 D CB 0.783 41.586 40.800 0.004 0.000 1.430 53 D HN 0.334 nan 8.370 nan 0.000 0.467 54 c N 0.676 119.279 118.600 0.005 0.000 2.492 54 c HA 0.278 4.848 4.570 0.000 0.000 0.317 54 c C 1.822 175.922 174.090 0.016 0.000 1.347 54 c CA -0.135 56.198 56.329 0.007 0.000 1.759 54 c CB -1.701 40.809 42.510 -0.000 0.000 2.127 54 c HN 0.699 nan 8.230 nan 0.000 0.579 55 T N 1.062 115.626 114.554 0.017 0.000 2.720 55 T HA -0.243 4.107 4.350 0.000 0.000 0.268 55 T C 1.816 176.534 174.700 0.030 0.000 1.037 55 T CA 1.917 64.032 62.100 0.025 0.000 1.144 55 T CB -0.083 68.796 68.868 0.019 0.000 0.864 55 T HN 0.752 nan 8.240 nan 0.000 0.444 56 E N 0.738 120.951 120.200 0.021 0.000 2.038 56 E HA -0.228 4.122 4.350 0.000 0.000 0.195 56 E C 2.107 178.727 176.600 0.033 0.000 1.000 56 E CA 1.472 57.884 56.400 0.019 0.000 0.803 56 E CB -0.016 29.689 29.700 0.009 0.000 0.750 56 E HN 0.461 nan 8.360 nan 0.000 0.448 57 E N 0.422 120.642 120.200 0.034 0.000 2.110 57 E HA -0.184 4.166 4.350 0.000 0.000 0.193 57 E C 1.907 178.564 176.600 0.094 0.000 0.988 57 E CA 0.894 57.323 56.400 0.049 0.000 0.804 57 E CB -0.218 29.497 29.700 0.025 0.000 0.745 57 E HN 0.228 nan 8.360 nan 0.000 0.458 58 L N 0.323 121.598 121.223 0.086 0.000 2.027 58 L HA -0.112 4.228 4.340 0.000 0.000 0.206 58 L C 1.855 178.830 176.870 0.175 0.000 1.074 58 L CA 1.588 56.512 54.840 0.141 0.000 0.745 58 L CB -0.347 41.770 42.059 0.096 0.000 0.898 58 L HN 0.160 nan 8.230 nan 0.000 0.433 59 L N -0.782 120.505 121.223 0.107 0.000 2.083 59 L HA -0.215 4.125 4.340 0.000 0.000 0.209 59 L C 2.231 179.161 176.870 0.100 0.000 1.083 59 L CA 1.368 56.261 54.840 0.090 0.000 0.752 59 L CB -0.931 41.159 42.059 0.052 0.000 0.899 59 L HN 0.278 nan 8.230 nan 0.000 0.433 60 D N -0.095 120.359 120.400 0.090 0.000 2.097 60 D HA -0.223 4.417 4.640 0.000 0.000 0.195 60 D C 1.848 178.229 176.300 0.134 0.000 0.989 60 D CA 1.191 55.238 54.000 0.079 0.000 0.827 60 D CB -0.220 40.619 40.800 0.065 0.000 0.966 60 D HN 0.208 nan 8.370 nan 0.000 0.456 61 F N 1.035 121.009 119.950 0.040 0.000 2.102 61 F HA -0.088 4.439 4.527 0.000 0.000 0.298 61 F C 1.973 177.801 175.800 0.047 0.000 1.105 61 F CA 1.163 59.185 58.000 0.038 0.000 1.239 61 F CB -0.386 38.628 39.000 0.023 0.000 0.991 61 F HN -0.089 nan 8.300 nan 0.000 0.474 62 L N -0.411 120.728 121.223 -0.141 0.000 2.083 62 L HA -0.249 4.091 4.340 0.000 0.000 0.209 62 L C 2.740 179.505 176.870 -0.174 0.000 1.083 62 L CA 1.558 56.263 54.840 -0.226 0.000 0.752 62 L CB -1.113 40.943 42.059 -0.005 0.000 0.899 62 L HN 0.331 nan 8.230 nan 0.000 0.433 63 H N 0.395 119.382 119.070 -0.138 0.000 2.353 63 H HA -0.144 4.412 4.556 0.000 0.000 0.300 63 H C 2.106 177.359 175.328 -0.125 0.000 1.090 63 H CA 1.688 57.676 56.048 -0.101 0.000 1.327 63 H CB 0.379 30.103 29.762 -0.064 0.000 1.383 63 H HN 0.325 nan 8.280 nan 0.000 0.508 64 A N 1.422 124.211 122.820 -0.051 0.000 1.873 64 A HA -0.134 4.186 4.320 0.000 0.000 0.215 64 A C 2.628 180.094 177.584 -0.196 0.000 1.186 64 A CA 1.358 53.339 52.037 -0.094 0.000 0.616 64 A CB -0.596 18.372 19.000 -0.052 0.000 0.823 64 A HN 0.408 nan 8.150 nan 0.000 0.442 65 R N -0.376 119.905 120.500 -0.365 0.000 2.066 65 R HA -0.150 4.190 4.340 0.000 0.000 0.232 65 R C 1.186 177.332 176.300 -0.257 0.000 1.131 65 R CA 1.827 57.708 56.100 -0.365 0.000 0.955 65 R CB -0.360 29.562 30.300 -0.630 0.000 0.851 65 R HN 0.404 nan 8.270 nan 0.000 0.432 66 D N -0.843 119.403 120.400 -0.256 0.000 2.264 66 D HA -0.138 4.502 4.640 0.000 0.000 0.208 66 D C 1.607 177.757 176.300 -0.251 0.000 0.966 66 D CA 1.040 54.913 54.000 -0.211 0.000 0.864 66 D CB -0.260 40.436 40.800 -0.174 0.000 0.933 66 D HN 0.446 nan 8.370 nan 0.000 0.499 67 H N -0.209 118.634 119.070 -0.379 0.000 2.357 67 H HA -0.079 4.477 4.556 0.000 0.000 0.301 67 H C 2.150 177.134 175.328 -0.573 0.000 1.082 67 H CA 1.753 57.525 56.048 -0.461 0.000 1.342 67 H CB -0.349 29.147 29.762 -0.443 0.000 1.389 67 H HN 0.181 nan 8.280 nan 0.000 0.511 68 c N -0.617 117.768 118.600 -0.358 0.000 2.453 68 c HA -0.068 4.502 4.570 0.000 0.000 0.277 68 c C 2.776 176.708 174.090 -0.263 0.000 1.262 68 c CA 0.979 57.118 56.329 -0.315 0.000 1.718 68 c CB -1.231 41.201 42.510 -0.129 0.000 2.031 68 c HN 0.488 nan 8.230 nan 0.000 0.480 69 V N 2.018 121.809 119.914 -0.204 0.000 2.324 69 V HA -0.199 3.921 4.120 0.000 0.000 0.250 69 V C 3.019 179.023 176.094 -0.150 0.000 1.060 69 V CA 2.376 64.597 62.300 -0.131 0.000 1.042 69 V CB -1.425 30.336 31.823 -0.103 0.000 0.650 69 V HN 0.722 nan 8.190 nan 0.000 0.450 70 A N -1.220 121.448 122.820 -0.254 0.000 1.978 70 A HA -0.266 4.054 4.320 0.000 0.000 0.220 70 A C 1.965 179.441 177.584 -0.179 0.000 1.170 70 A CA 1.962 53.836 52.037 -0.273 0.000 0.636 70 A CB -0.877 17.925 19.000 -0.330 0.000 0.810 70 A HN 0.772 nan 8.150 nan 0.000 0.448 71 H N -1.267 117.651 119.070 -0.253 0.000 2.495 71 H HA 0.035 4.591 4.556 0.000 0.000 0.287 71 H C 1.793 177.051 175.328 -0.117 0.000 1.033 71 H CA 1.154 57.082 56.048 -0.200 0.000 1.307 71 H CB 0.223 29.869 29.762 -0.193 0.000 1.401 71 H HN 0.488 nan 8.280 nan 0.000 0.555 72 K N -0.214 120.205 120.400 0.032 0.000 2.344 72 K HA 0.020 4.340 4.320 0.000 0.000 0.200 72 K C 1.704 178.348 176.600 0.073 0.000 1.132 72 K CA -0.033 56.279 56.287 0.041 0.000 0.935 72 K CB 0.092 32.611 32.500 0.030 0.000 1.089 72 K HN -0.071 nan 8.250 nan 0.000 0.496 73 L N 1.372 122.645 121.223 0.084 0.000 2.054 73 L HA -0.217 4.123 4.340 0.000 0.000 0.220 73 L C 1.756 178.808 176.870 0.303 0.000 1.081 73 L CA 1.918 56.862 54.840 0.174 0.000 0.780 73 L CB -0.518 41.665 42.059 0.206 0.000 0.893 73 L HN 0.075 nan 8.230 nan 0.000 0.438 74 F N 0.087 120.030 119.950 -0.012 0.000 2.494 74 F HA -0.117 4.410 4.527 0.000 0.000 0.298 74 F C 2.196 177.991 175.800 -0.009 0.000 1.106 74 F CA 0.633 58.627 58.000 -0.011 0.000 1.452 74 F CB -1.202 37.792 39.000 -0.011 0.000 1.085 74 F HN 0.321 nan 8.300 nan 0.000 0.569 75 N N -0.755 118.043 118.700 0.163 0.000 2.459 75 N HA -0.082 4.658 4.740 0.000 0.000 0.181 75 N C 1.583 177.120 175.510 0.045 0.000 1.046 75 N CA 0.838 53.936 53.050 0.081 0.000 0.904 75 N CB -0.172 38.351 38.487 0.059 0.000 0.964 75 N HN 0.115 nan 8.380 nan 0.000 0.444 76 S N -0.206 115.520 115.700 0.045 0.000 2.524 76 S HA 0.278 4.748 4.470 0.000 0.000 0.215 76 S C 0.683 175.271 174.600 -0.020 0.000 0.986 76 S CA -0.237 57.971 58.200 0.014 0.000 0.911 76 S CB 0.831 64.043 63.200 0.021 0.000 0.805 76 S HN 0.125 nan 8.310 nan 0.000 0.501 77 L N 1.860 123.051 121.223 -0.053 0.000 2.334 77 L HA 0.454 4.794 4.340 0.000 0.000 0.275 77 L C 0.335 177.132 176.870 -0.122 0.000 1.036 77 L CA -0.686 54.077 54.840 -0.128 0.000 0.807 77 L CB 1.170 43.060 42.059 -0.282 0.000 1.231 77 L HN 0.015 nan 8.230 nan 0.000 0.438 78 K N 0.000 120.334 120.400 -0.110 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 78 K CB 0.000 32.461 32.500 -0.064 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543