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 2ca5_1_B DATA FIRST_RESID 15 DATA SEQUENCE LSETFDDGTQ TLQGELTLAL DKLAKNPSNP QLLAEYQSKL SEYTLYRNAQ DATA SEQUENCE SNTVKVIKDV D 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.886 176.870 0.027 0.000 1.165 15 L CA 0.000 54.848 54.840 0.014 0.000 0.813 15 L CB 0.000 42.067 42.059 0.014 0.000 0.961 16 S N 3.101 118.824 115.700 0.038 0.000 2.317 16 S HA 0.259 4.729 4.470 -0.000 0.000 0.144 16 S C 0.332 174.992 174.600 0.100 0.000 1.660 16 S CA -0.407 57.833 58.200 0.068 0.000 1.273 16 S CB 0.582 63.830 63.200 0.080 0.000 1.330 16 S HN 0.801 nan 8.310 nan 0.000 0.395 17 E N 0.719 120.969 120.200 0.083 0.000 2.405 17 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 17 E C 1.087 177.759 176.600 0.121 0.000 1.149 17 E CA 0.150 56.611 56.400 0.100 0.000 0.933 17 E CB 0.170 29.911 29.700 0.069 0.000 1.028 17 E HN 0.415 nan 8.360 nan 0.000 0.487 18 T N -0.709 113.924 114.554 0.132 0.000 3.088 18 T HA -0.028 4.322 4.350 -0.000 0.000 0.259 18 T C 0.817 175.607 174.700 0.150 0.000 1.122 18 T CA 0.304 62.471 62.100 0.111 0.000 1.095 18 T CB -0.041 68.877 68.868 0.084 0.000 0.930 18 T HN 0.202 nan 8.240 nan 0.000 0.508 19 F N 1.145 121.148 119.950 0.089 0.000 2.789 19 F HA 0.179 4.705 4.527 -0.000 0.000 0.300 19 F C 1.751 177.666 175.800 0.191 0.000 1.132 19 F CA 0.251 58.339 58.000 0.147 0.000 1.404 19 F CB 0.292 39.309 39.000 0.028 0.000 1.114 19 F HN 0.129 nan 8.300 nan 0.000 0.584 20 D N -0.382 120.181 120.400 0.271 0.000 2.240 20 D HA -0.159 4.481 4.640 -0.000 0.000 0.206 20 D C 1.902 178.277 176.300 0.124 0.000 0.963 20 D CA 1.106 55.221 54.000 0.192 0.000 0.863 20 D CB -0.269 40.611 40.800 0.133 0.000 0.973 20 D HN 0.269 nan 8.370 nan 0.000 0.501 21 D N -0.238 120.215 120.400 0.088 0.000 2.149 21 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 21 D C 1.984 178.273 176.300 -0.017 0.000 0.972 21 D CA 1.253 55.273 54.000 0.032 0.000 0.835 21 D CB -0.153 40.660 40.800 0.021 0.000 0.966 21 D HN 0.310 nan 8.370 nan 0.000 0.476 22 G N 0.117 108.895 108.800 -0.038 0.000 2.408 22 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 22 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 22 G C 1.750 176.409 174.900 -0.402 0.000 1.150 22 G CA 1.709 46.659 45.100 -0.250 0.000 0.776 22 G HN 0.452 nan 8.290 nan 0.000 0.542 23 T N -2.382 112.116 114.554 -0.093 0.000 2.985 23 T HA 0.016 4.365 4.350 -0.000 0.000 0.266 23 T C 2.116 176.882 174.700 0.110 0.000 1.076 23 T CA 1.277 63.409 62.100 0.054 0.000 1.135 23 T CB -0.059 68.977 68.868 0.280 0.000 0.890 23 T HN 0.265 nan 8.240 nan 0.000 0.480 24 Q N 0.509 120.338 119.800 0.048 0.000 2.083 24 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 24 Q C 2.550 178.539 176.000 -0.019 0.000 0.969 24 Q CA 1.823 57.644 55.803 0.030 0.000 0.838 24 Q CB -0.398 28.355 28.738 0.026 0.000 0.900 24 Q HN 0.668 nan 8.270 nan 0.000 0.436 25 T N -0.172 114.349 114.554 -0.054 0.000 2.904 25 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 25 T C 1.824 176.470 174.700 -0.090 0.000 1.059 25 T CA 0.581 62.637 62.100 -0.074 0.000 1.137 25 T CB 0.021 68.836 68.868 -0.089 0.000 0.879 25 T HN 0.112 nan 8.240 nan 0.000 0.467 26 L N 0.971 122.131 121.223 -0.105 0.000 2.109 26 L HA 0.175 4.515 4.340 -0.000 0.000 0.207 26 L C 2.769 179.567 176.870 -0.121 0.000 1.086 26 L CA 1.698 56.495 54.840 -0.071 0.000 0.760 26 L CB -0.737 41.313 42.059 -0.015 0.000 0.910 26 L HN 0.365 nan 8.230 nan 0.000 0.437 27 Q N -1.151 118.560 119.800 -0.148 0.000 2.167 27 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 27 Q C 1.998 177.879 176.000 -0.199 0.000 0.970 27 Q CA 1.393 56.985 55.803 -0.352 0.000 0.855 27 Q CB -0.206 28.410 28.738 -0.204 0.000 0.911 27 Q HN 0.574 nan 8.270 nan 0.000 0.438 28 G N 0.331 109.064 108.800 -0.111 0.000 2.394 28 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 28 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 28 G C 1.026 175.885 174.900 -0.067 0.000 1.165 28 G CA 0.607 45.664 45.100 -0.073 0.000 0.784 28 G HN 0.402 nan 8.290 nan 0.000 0.535 29 E N -0.270 119.886 120.200 -0.073 0.000 2.110 29 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 29 E C 2.356 178.928 176.600 -0.046 0.000 0.988 29 E CA 0.591 56.959 56.400 -0.054 0.000 0.804 29 E CB -0.136 29.531 29.700 -0.056 0.000 0.745 29 E HN 0.331 nan 8.360 nan 0.000 0.458 30 L N 0.995 122.162 121.223 -0.093 0.000 2.046 30 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 30 L C 2.189 179.078 176.870 0.032 0.000 1.077 30 L CA 1.838 56.637 54.840 -0.067 0.000 0.747 30 L CB -0.591 41.326 42.059 -0.237 0.000 0.896 30 L HN 0.033 nan 8.230 nan 0.000 0.432 31 T N -0.137 114.398 114.554 -0.032 0.000 2.708 31 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 31 T C 1.964 176.664 174.700 -0.000 0.000 1.037 31 T CA 1.822 63.913 62.100 -0.015 0.000 1.146 31 T CB -0.370 68.474 68.868 -0.041 0.000 0.865 31 T HN 0.289 nan 8.240 nan 0.000 0.435 32 L N 0.685 121.906 121.223 -0.004 0.000 2.083 32 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 32 L C 3.072 179.954 176.870 0.020 0.000 1.083 32 L CA 1.129 55.969 54.840 -0.000 0.000 0.752 32 L CB -0.724 41.331 42.059 -0.007 0.000 0.899 32 L HN 0.266 nan 8.230 nan 0.000 0.433 33 A N 0.015 122.869 122.820 0.058 0.000 1.930 33 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 33 A C 2.195 179.841 177.584 0.103 0.000 1.175 33 A CA 1.434 53.538 52.037 0.112 0.000 0.627 33 A CB -0.552 18.556 19.000 0.180 0.000 0.815 33 A HN 0.318 nan 8.150 nan 0.000 0.443 34 L N 0.338 121.606 121.223 0.075 0.000 2.093 34 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 34 L C 1.924 178.723 176.870 -0.118 0.000 1.085 34 L CA 2.681 57.423 54.840 -0.164 0.000 0.755 34 L CB -0.655 41.288 42.059 -0.193 0.000 0.904 34 L HN 0.517 nan 8.230 nan 0.000 0.435 35 D N -0.677 119.690 120.400 -0.055 0.000 2.104 35 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 35 D C 2.078 178.354 176.300 -0.041 0.000 0.994 35 D CA 1.725 55.697 54.000 -0.047 0.000 0.830 35 D CB 0.042 40.825 40.800 -0.029 0.000 0.959 35 D HN 0.340 nan 8.370 nan 0.000 0.452 36 K N -0.558 119.827 120.400 -0.026 0.000 2.057 36 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 36 K C 2.056 178.638 176.600 -0.029 0.000 1.049 36 K CA 0.885 57.161 56.287 -0.018 0.000 0.931 36 K CB -0.241 32.258 32.500 -0.001 0.000 0.714 36 K HN 0.167 nan 8.250 nan 0.000 0.440 37 L N 1.155 122.351 121.223 -0.046 0.000 2.083 37 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 37 L C 2.172 178.996 176.870 -0.076 0.000 1.083 37 L CA 1.691 56.492 54.840 -0.064 0.000 0.752 37 L CB -0.674 41.316 42.059 -0.116 0.000 0.899 37 L HN 0.128 nan 8.230 nan 0.000 0.433 38 A N -0.699 122.066 122.820 -0.092 0.000 1.972 38 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 38 A C 2.301 179.854 177.584 -0.051 0.000 1.169 38 A CA 1.958 53.947 52.037 -0.079 0.000 0.635 38 A CB -0.462 18.489 19.000 -0.081 0.000 0.810 38 A HN 0.549 nan 8.150 nan 0.000 0.446 39 K N -1.276 119.100 120.400 -0.041 0.000 2.314 39 K HA 0.032 4.351 4.320 -0.000 0.000 0.198 39 K C 0.609 177.195 176.600 -0.024 0.000 1.045 39 K CA 0.848 57.118 56.287 -0.029 0.000 0.988 39 K CB 0.091 32.577 32.500 -0.023 0.000 0.783 39 K HN 0.545 nan 8.250 nan 0.000 0.484 40 N N 0.654 119.340 118.700 -0.024 0.000 2.711 40 N HA 0.117 4.857 4.740 -0.000 0.000 0.263 40 N C -2.378 173.121 175.510 -0.019 0.000 1.667 40 N CA -1.177 51.863 53.050 -0.018 0.000 0.785 40 N CB 1.060 39.540 38.487 -0.012 0.000 1.231 40 N HN -0.162 nan 8.380 nan 0.000 0.503 41 P HA -0.059 nan 4.420 nan 0.000 0.234 41 P C 1.056 178.347 177.300 -0.014 0.000 1.167 41 P CA 0.801 63.886 63.100 -0.025 0.000 0.763 41 P CB 0.224 31.906 31.700 -0.031 0.000 0.835 42 S N -2.103 113.591 115.700 -0.010 0.000 2.528 42 S HA 0.006 4.476 4.470 -0.000 0.000 0.219 42 S C 1.081 175.681 174.600 -0.001 0.000 0.985 42 S CA -0.288 57.910 58.200 -0.005 0.000 0.914 42 S CB -0.953 62.244 63.200 -0.005 0.000 0.776 42 S HN -0.017 nan 8.310 nan 0.000 0.526 43 N N 3.752 122.451 118.700 -0.001 0.000 2.399 43 N HA 0.211 4.951 4.740 -0.000 0.000 0.259 43 N C -1.591 173.925 175.510 0.009 0.000 1.160 43 N CA -1.889 51.163 53.050 0.003 0.000 0.946 43 N CB 1.373 39.861 38.487 0.002 0.000 1.156 43 N HN 0.143 nan 8.380 nan 0.000 0.489 44 P HA -0.153 nan 4.420 nan 0.000 0.223 44 P C 1.005 178.318 177.300 0.022 0.000 1.151 44 P CA 0.978 64.088 63.100 0.017 0.000 0.787 44 P CB 0.456 32.164 31.700 0.014 0.000 0.788 45 Q N 0.143 119.955 119.800 0.019 0.000 2.123 45 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 45 Q C 2.219 178.237 176.000 0.031 0.000 0.966 45 Q CA 0.905 56.721 55.803 0.021 0.000 0.845 45 Q CB -0.447 28.300 28.738 0.015 0.000 0.907 45 Q HN 0.214 nan 8.270 nan 0.000 0.439 46 L N 0.469 121.710 121.223 0.030 0.000 2.141 46 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 46 L C 2.430 179.344 176.870 0.072 0.000 1.094 46 L CA 0.354 55.219 54.840 0.041 0.000 0.763 46 L CB -0.409 41.663 42.059 0.022 0.000 0.908 46 L HN 0.313 nan 8.230 nan 0.000 0.437 47 L N 0.386 121.646 121.223 0.061 0.000 2.027 47 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 47 L C 2.676 179.611 176.870 0.109 0.000 1.074 47 L CA 1.988 56.882 54.840 0.090 0.000 0.745 47 L CB -0.699 41.395 42.059 0.058 0.000 0.898 47 L HN 0.112 nan 8.230 nan 0.000 0.433 48 A N -0.794 122.066 122.820 0.066 0.000 1.908 48 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 48 A C 2.185 179.795 177.584 0.044 0.000 1.181 48 A CA 1.962 54.028 52.037 0.048 0.000 0.627 48 A CB -0.682 18.337 19.000 0.030 0.000 0.818 48 A HN 0.627 nan 8.150 nan 0.000 0.445 49 E N -1.887 118.345 120.200 0.054 0.000 2.106 49 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 49 E C 1.864 178.494 176.600 0.049 0.000 0.984 49 E CA 1.370 57.796 56.400 0.043 0.000 0.806 49 E CB -0.282 29.445 29.700 0.045 0.000 0.750 49 E HN 0.796 nan 8.360 nan 0.000 0.458 50 Y N 1.829 122.128 120.300 -0.002 0.000 2.200 50 Y HA -0.231 4.319 4.550 -0.000 0.000 0.290 50 Y C 2.116 178.021 175.900 0.007 0.000 1.137 50 Y CA 1.734 59.832 58.100 -0.004 0.000 1.163 50 Y CB -0.092 38.364 38.460 -0.007 0.000 0.988 50 Y HN -0.021 nan 8.280 nan 0.000 0.518 51 Q N -0.221 119.552 119.800 -0.046 0.000 2.061 51 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 51 Q C 2.558 178.476 176.000 -0.136 0.000 0.984 51 Q CA 2.525 58.270 55.803 -0.096 0.000 0.846 51 Q CB -0.377 28.372 28.738 0.017 0.000 0.902 51 Q HN 0.633 nan 8.270 nan 0.000 0.421 52 S N 0.644 116.295 115.700 -0.081 0.000 2.368 52 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 52 S C 1.904 176.452 174.600 -0.086 0.000 1.030 52 S CA 1.394 59.557 58.200 -0.060 0.000 0.999 52 S CB -0.203 62.980 63.200 -0.028 0.000 0.844 52 S HN 0.103 nan 8.310 nan 0.000 0.459 53 K N 1.179 121.499 120.400 -0.132 0.000 2.097 53 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 53 K C 1.988 178.493 176.600 -0.158 0.000 1.050 53 K CA 1.085 57.294 56.287 -0.130 0.000 0.938 53 K CB -0.864 31.556 32.500 -0.133 0.000 0.718 53 K HN 0.406 nan 8.250 nan 0.000 0.442 54 L N 0.239 121.265 121.223 -0.328 0.000 2.056 54 L HA -0.061 4.278 4.340 -0.000 0.000 0.207 54 L C 1.836 178.679 176.870 -0.046 0.000 1.078 54 L CA 1.770 56.458 54.840 -0.253 0.000 0.749 54 L CB -0.795 40.995 42.059 -0.449 0.000 0.901 54 L HN 0.126 nan 8.230 nan 0.000 0.433 55 S N -0.563 115.102 115.700 -0.058 0.000 2.356 55 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 55 S C 1.871 176.485 174.600 0.024 0.000 1.032 55 S CA 1.444 59.639 58.200 -0.008 0.000 1.005 55 S CB -0.348 62.844 63.200 -0.014 0.000 0.867 55 S HN 0.596 nan 8.310 nan 0.000 0.449 56 E N -0.170 120.045 120.200 0.026 0.000 2.077 56 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 56 E C 1.925 178.590 176.600 0.109 0.000 0.989 56 E CA 1.151 57.584 56.400 0.055 0.000 0.800 56 E CB -0.221 29.498 29.700 0.032 0.000 0.746 56 E HN 0.627 nan 8.360 nan 0.000 0.452 57 Y N 1.248 121.539 120.300 -0.015 0.000 2.200 57 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 57 Y C 2.327 178.272 175.900 0.074 0.000 1.137 57 Y CA 2.049 60.157 58.100 0.014 0.000 1.163 57 Y CB -0.481 37.960 38.460 -0.032 0.000 0.988 57 Y HN 0.001 nan 8.280 nan 0.000 0.518 58 T N 1.205 115.773 114.554 0.023 0.000 2.746 58 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 58 T C 2.027 176.697 174.700 -0.050 0.000 1.039 58 T CA 1.760 63.835 62.100 -0.041 0.000 1.142 58 T CB -0.495 68.389 68.868 0.027 0.000 0.866 58 T HN 0.284 nan 8.240 nan 0.000 0.444 59 L N -0.598 120.626 121.223 0.003 0.000 1.994 59 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 59 L C 2.366 179.258 176.870 0.036 0.000 1.071 59 L CA 1.609 56.460 54.840 0.019 0.000 0.745 59 L CB -0.629 41.455 42.059 0.042 0.000 0.892 59 L HN 0.211 nan 8.230 nan 0.000 0.431 60 Y N 0.788 121.059 120.300 -0.049 0.000 2.128 60 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 60 Y C 2.868 178.777 175.900 0.014 0.000 1.154 60 Y CA 1.855 59.961 58.100 0.010 0.000 1.149 60 Y CB -0.102 38.328 38.460 -0.050 0.000 0.976 60 Y HN -0.007 nan 8.280 nan 0.000 0.505 61 R N 0.720 121.208 120.500 -0.020 0.000 2.092 61 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 61 R C 1.847 178.097 176.300 -0.084 0.000 1.119 61 R CA 1.788 57.813 56.100 -0.124 0.000 0.970 61 R CB -0.554 29.481 30.300 -0.442 0.000 0.864 61 R HN 0.322 nan 8.270 nan 0.000 0.440 62 N N 0.220 118.871 118.700 -0.082 0.000 2.142 62 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 62 N C 1.491 176.938 175.510 -0.105 0.000 1.023 62 N CA 1.587 54.592 53.050 -0.075 0.000 0.852 62 N CB -0.499 37.957 38.487 -0.053 0.000 0.998 62 N HN 0.316 nan 8.380 nan 0.000 0.424 63 A N 1.423 124.176 122.820 -0.111 0.000 1.908 63 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 63 A C 2.186 179.542 177.584 -0.379 0.000 1.181 63 A CA 2.049 53.977 52.037 -0.180 0.000 0.627 63 A CB -0.823 18.110 19.000 -0.111 0.000 0.818 63 A HN 0.584 nan 8.150 nan 0.000 0.445 64 Q N 0.162 119.698 119.800 -0.441 0.000 2.167 64 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 64 Q C 1.973 177.767 176.000 -0.342 0.000 0.970 64 Q CA 2.363 57.760 55.803 -0.676 0.000 0.855 64 Q CB -0.498 28.033 28.738 -0.346 0.000 0.911 64 Q HN 0.639 nan 8.270 nan 0.000 0.438 65 S N 0.874 116.457 115.700 -0.196 0.000 2.357 65 S HA -0.144 4.326 4.470 -0.000 0.000 0.221 65 S C 1.704 176.223 174.600 -0.135 0.000 1.031 65 S CA 1.094 59.217 58.200 -0.128 0.000 0.982 65 S CB -0.561 62.591 63.200 -0.080 0.000 0.853 65 S HN 0.499 nan 8.310 nan 0.000 0.458 66 N N 1.558 120.173 118.700 -0.142 0.000 2.149 66 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 66 N C 1.789 177.211 175.510 -0.147 0.000 1.019 66 N CA 1.766 54.742 53.050 -0.123 0.000 0.857 66 N CB -1.342 37.076 38.487 -0.114 0.000 0.997 66 N HN 0.537 nan 8.380 nan 0.000 0.426 67 T N 1.317 115.739 114.554 -0.221 0.000 2.614 67 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 67 T C 1.464 176.064 174.700 -0.167 0.000 1.055 67 T CA 1.430 63.391 62.100 -0.232 0.000 1.162 67 T CB -0.464 68.169 68.868 -0.392 0.000 0.863 67 T HN 0.252 nan 8.240 nan 0.000 0.414 68 V N 0.380 120.190 119.914 -0.173 0.000 2.506 68 V HA 0.362 4.481 4.120 -0.000 0.000 0.313 68 V C 0.653 176.697 176.094 -0.084 0.000 1.716 68 V CA 0.652 62.882 62.300 -0.117 0.000 1.690 68 V CB -1.260 30.500 31.823 -0.106 0.000 1.389 68 V HN 0.393 nan 8.190 nan 0.000 0.483 69 K N 0.217 120.570 120.400 -0.078 0.000 2.726 69 K HA 0.303 4.623 4.320 -0.000 0.000 0.189 69 K C 1.113 177.680 176.600 -0.055 0.000 1.691 69 K CA 0.329 56.581 56.287 -0.058 0.000 1.250 69 K CB 1.018 33.483 32.500 -0.058 0.000 1.705 69 K HN 0.301 nan 8.250 nan 0.000 0.606 70 V N 1.887 121.760 119.914 -0.068 0.000 3.630 70 V HA -0.025 4.095 4.120 -0.000 0.000 0.273 70 V C 1.048 177.109 176.094 -0.054 0.000 1.248 70 V CA 0.992 63.256 62.300 -0.061 0.000 1.170 70 V CB -0.038 31.744 31.823 -0.069 0.000 0.899 70 V HN 0.228 nan 8.190 nan 0.000 0.457 71 I N -0.989 119.549 120.570 -0.053 0.000 3.445 71 I HA 0.139 4.309 4.170 -0.000 0.000 0.288 71 I C 2.144 178.241 176.117 -0.033 0.000 1.198 71 I CA 0.704 61.978 61.300 -0.043 0.000 1.417 71 I CB -0.202 37.769 38.000 -0.047 0.000 1.205 71 I HN 0.065 nan 8.210 nan 0.000 0.448 72 K N 0.426 120.805 120.400 -0.034 0.000 2.211 72 K HA -0.153 4.166 4.320 -0.000 0.000 0.203 72 K C 1.522 178.108 176.600 -0.024 0.000 1.050 72 K CA 1.311 57.582 56.287 -0.027 0.000 0.945 72 K CB -0.236 32.248 32.500 -0.027 0.000 0.732 72 K HN 0.316 nan 8.250 nan 0.000 0.451 73 D N 0.360 120.743 120.400 -0.028 0.000 2.183 73 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 73 D C 1.826 178.112 176.300 -0.022 0.000 0.962 73 D CA 0.392 54.377 54.000 -0.024 0.000 0.849 73 D CB 0.214 40.997 40.800 -0.027 0.000 0.978 73 D HN -0.179 nan 8.370 nan 0.000 0.488 74 V N 0.400 120.299 119.914 -0.025 0.000 2.343 74 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 74 V C 1.109 177.193 176.094 -0.017 0.000 1.051 74 V CA 1.628 63.915 62.300 -0.021 0.000 1.036 74 V CB -0.498 31.311 31.823 -0.024 0.000 0.654 74 V HN 0.338 nan 8.190 nan 0.000 0.451 75 D N 0.000 120.389 120.400 -0.018 0.000 6.856 75 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 75 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 75 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 75 D HN 0.000 nan 8.370 nan 0.000 0.683