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 2xg7_1_A DATA FIRST_RESID 72 DATA SEQUENCE QELTEAQKGF QDVEAQAATC NHTVMALMAS LDAEKAQGQK KVEELEGEIT DATA SEQUENCE TLNHKLQDAS AEVERLRREN QVLSVRIADK GT 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 72 Q HA 0.000 nan 4.340 nan 0.000 0.214 72 Q C 0.000 176.003 176.000 0.004 0.000 1.003 72 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 72 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 73 E N 1.600 121.803 120.200 0.005 0.000 2.209 73 E HA -0.090 4.260 4.350 0.000 0.000 0.196 73 E C 1.454 178.059 176.600 0.007 0.000 0.993 73 E CA 1.451 57.856 56.400 0.007 0.000 0.819 73 E CB 0.005 29.709 29.700 0.007 0.000 0.745 73 E HN 0.297 nan 8.360 nan 0.000 0.477 74 L N 0.268 121.492 121.223 0.002 0.000 2.043 74 L HA -0.214 4.126 4.340 0.000 0.000 0.212 74 L C 2.210 179.080 176.870 -0.000 0.000 1.075 74 L CA 1.955 56.793 54.840 -0.004 0.000 0.752 74 L CB -1.389 40.664 42.059 -0.010 0.000 0.891 74 L HN 0.140 nan 8.230 nan 0.000 0.432 75 T N -1.317 113.240 114.554 0.004 0.000 2.737 75 T HA -0.227 4.123 4.350 0.000 0.000 0.265 75 T C 1.790 176.503 174.700 0.021 0.000 1.038 75 T CA 1.319 63.425 62.100 0.010 0.000 1.144 75 T CB -0.221 68.652 68.868 0.009 0.000 0.866 75 T HN 0.431 nan 8.240 nan 0.000 0.434 76 E N 1.028 121.240 120.200 0.021 0.000 2.219 76 E HA -0.171 4.179 4.350 0.000 0.000 0.198 76 E C 2.088 178.715 176.600 0.043 0.000 0.998 76 E CA 1.122 57.538 56.400 0.028 0.000 0.818 76 E CB -0.151 29.562 29.700 0.022 0.000 0.741 76 E HN 0.527 nan 8.360 nan 0.000 0.477 77 A N 0.090 122.935 122.820 0.042 0.000 2.030 77 A HA -0.046 4.274 4.320 0.000 0.000 0.215 77 A C 1.918 179.558 177.584 0.094 0.000 1.164 77 A CA 0.526 52.601 52.037 0.063 0.000 0.697 77 A CB -0.079 18.942 19.000 0.035 0.000 0.827 77 A HN 0.247 nan 8.150 nan 0.000 0.457 78 Q N 0.424 120.257 119.800 0.055 0.000 2.079 78 Q HA -0.155 4.186 4.340 0.000 0.000 0.200 78 Q C 1.854 177.945 176.000 0.151 0.000 0.974 78 Q CA 1.766 57.608 55.803 0.064 0.000 0.840 78 Q CB -0.201 28.550 28.738 0.020 0.000 0.898 78 Q HN 0.631 nan 8.270 nan 0.000 0.430 79 K N 0.336 120.798 120.400 0.103 0.000 1.967 79 K HA -0.076 4.244 4.320 0.000 0.000 0.212 79 K C 2.287 178.947 176.600 0.099 0.000 1.044 79 K CA 1.197 57.537 56.287 0.089 0.000 0.942 79 K CB -0.689 31.843 32.500 0.052 0.000 0.726 79 K HN 0.266 nan 8.250 nan 0.000 0.440 80 G N 1.459 110.311 108.800 0.086 0.000 2.545 80 G HA2 -0.314 3.646 3.960 0.000 0.000 0.222 80 G HA3 -0.314 3.646 3.960 0.000 0.000 0.222 80 G C 1.410 176.361 174.900 0.084 0.000 1.126 80 G CA 1.082 46.224 45.100 0.069 0.000 0.754 80 G HN 0.307 nan 8.290 nan 0.000 0.583 81 F N 1.156 121.109 119.950 0.004 0.000 2.146 81 F HA -0.057 4.470 4.527 0.000 0.000 0.298 81 F C 2.740 178.544 175.800 0.005 0.000 1.096 81 F CA 1.960 59.962 58.000 0.004 0.000 1.275 81 F CB -0.176 38.827 39.000 0.004 0.000 1.008 81 F HN 0.244 nan 8.300 nan 0.000 0.480 82 Q N 1.401 121.287 119.800 0.144 0.000 2.050 82 Q HA -0.225 4.116 4.340 0.000 0.000 0.202 82 Q C 1.688 177.623 176.000 -0.108 0.000 0.980 82 Q CA 2.409 58.234 55.803 0.036 0.000 0.840 82 Q CB -0.821 27.996 28.738 0.131 0.000 0.898 82 Q HN 0.640 nan 8.270 nan 0.000 0.424 83 D N -1.212 119.149 120.400 -0.065 0.000 2.224 83 D HA -0.096 4.544 4.640 0.000 0.000 0.205 83 D C 1.690 177.924 176.300 -0.110 0.000 0.965 83 D CA 0.876 54.836 54.000 -0.067 0.000 0.852 83 D CB -0.474 40.309 40.800 -0.029 0.000 0.947 83 D HN 0.195 nan 8.370 nan 0.000 0.494 84 V N 0.478 120.293 119.914 -0.164 0.000 2.591 84 V HA -0.156 3.964 4.120 0.000 0.000 0.249 84 V C 2.483 178.430 176.094 -0.245 0.000 1.053 84 V CA 1.746 63.940 62.300 -0.177 0.000 1.068 84 V CB -0.328 31.400 31.823 -0.159 0.000 0.689 84 V HN 0.336 nan 8.190 nan 0.000 0.462 85 E N 0.760 120.711 120.200 -0.414 0.000 2.017 85 E HA -0.241 4.109 4.350 0.000 0.000 0.193 85 E C 2.250 178.744 176.600 -0.177 0.000 0.997 85 E CA 1.627 57.797 56.400 -0.384 0.000 0.804 85 E CB -0.325 29.043 29.700 -0.554 0.000 0.757 85 E HN 0.489 nan 8.360 nan 0.000 0.448 86 A N 1.387 124.123 122.820 -0.139 0.000 1.903 86 A HA -0.339 3.981 4.320 0.000 0.000 0.219 86 A C 2.267 179.823 177.584 -0.047 0.000 1.191 86 A CA 2.250 54.247 52.037 -0.066 0.000 0.638 86 A CB -1.028 17.939 19.000 -0.054 0.000 0.823 86 A HN 0.598 nan 8.150 nan 0.000 0.451 87 Q N -0.532 119.230 119.800 -0.063 0.000 2.061 87 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 87 Q C 2.184 178.169 176.000 -0.024 0.000 0.984 87 Q CA 2.086 57.864 55.803 -0.041 0.000 0.846 87 Q CB -0.418 28.290 28.738 -0.050 0.000 0.902 87 Q HN 0.596 nan 8.270 nan 0.000 0.421 88 A N 0.827 123.621 122.820 -0.044 0.000 1.908 88 A HA -0.128 4.192 4.320 0.000 0.000 0.218 88 A C 2.326 179.915 177.584 0.010 0.000 1.181 88 A CA 1.808 53.829 52.037 -0.027 0.000 0.627 88 A CB -1.044 17.926 19.000 -0.050 0.000 0.818 88 A HN 0.613 nan 8.150 nan 0.000 0.445 89 A N -1.201 121.637 122.820 0.030 0.000 1.902 89 A HA -0.110 4.210 4.320 0.000 0.000 0.217 89 A C 2.310 180.067 177.584 0.289 0.000 1.181 89 A CA 2.342 54.454 52.037 0.126 0.000 0.623 89 A CB -1.280 17.808 19.000 0.148 0.000 0.818 89 A HN 0.421 nan 8.150 nan 0.000 0.443 90 T N -1.141 113.503 114.554 0.150 0.000 2.746 90 T HA -0.202 4.148 4.350 0.000 0.000 0.267 90 T C 1.984 176.767 174.700 0.139 0.000 1.039 90 T CA 1.541 63.714 62.100 0.120 0.000 1.142 90 T CB -0.726 68.153 68.868 0.018 0.000 0.866 90 T HN 0.656 nan 8.240 nan 0.000 0.444 91 C N 1.787 121.133 119.300 0.076 0.000 2.425 91 C HA -0.075 4.386 4.460 0.000 0.000 0.277 91 C C 2.612 177.625 174.990 0.039 0.000 1.280 91 C CA 0.821 59.864 59.018 0.043 0.000 1.744 91 C CB -1.491 26.257 27.740 0.014 0.000 1.989 91 C HN 0.470 nan 8.230 nan 0.000 0.491 92 N N 0.309 119.022 118.700 0.022 0.000 2.084 92 N HA -0.108 4.632 4.740 0.000 0.000 0.190 92 N C 1.393 176.842 175.510 -0.102 0.000 1.030 92 N CA 1.868 54.875 53.050 -0.073 0.000 0.849 92 N CB -0.663 37.726 38.487 -0.164 0.000 1.012 92 N HN 0.707 nan 8.380 nan 0.000 0.423 93 H N -0.798 118.264 119.070 -0.012 0.000 2.353 93 H HA 0.015 4.572 4.556 0.000 0.000 0.300 93 H C 1.981 177.303 175.328 -0.009 0.000 1.090 93 H CA 1.694 57.736 56.048 -0.010 0.000 1.327 93 H CB -0.613 29.143 29.762 -0.010 0.000 1.383 93 H HN 0.139 nan 8.280 nan 0.000 0.508 94 T N 0.194 114.823 114.554 0.124 0.000 2.607 94 T HA -0.192 4.158 4.350 0.000 0.000 0.267 94 T C 2.341 177.059 174.700 0.031 0.000 1.049 94 T CA 1.591 63.728 62.100 0.060 0.000 1.162 94 T CB -0.616 68.278 68.868 0.042 0.000 0.863 94 T HN 0.085 nan 8.240 nan 0.000 0.424 95 V N 1.875 121.799 119.914 0.016 0.000 2.282 95 V HA -0.268 3.852 4.120 0.000 0.000 0.249 95 V C 2.556 178.650 176.094 -0.000 0.000 1.057 95 V CA 1.971 64.272 62.300 0.002 0.000 1.032 95 V CB -0.663 31.154 31.823 -0.010 0.000 0.645 95 V HN 0.521 nan 8.190 nan 0.000 0.447 96 M N -0.272 119.325 119.600 -0.006 0.000 2.082 96 M HA -0.247 4.233 4.480 0.000 0.000 0.258 96 M C 2.376 178.680 176.300 0.007 0.000 1.069 96 M CA 2.442 57.737 55.300 -0.008 0.000 1.102 96 M CB -0.819 31.769 32.600 -0.020 0.000 1.336 96 M HN 0.424 nan 8.290 nan 0.000 0.404 97 A N 0.288 123.121 122.820 0.021 0.000 1.972 97 A HA -0.097 4.223 4.320 0.000 0.000 0.219 97 A C 2.171 179.762 177.584 0.012 0.000 1.169 97 A CA 1.294 53.344 52.037 0.021 0.000 0.635 97 A CB -0.828 18.189 19.000 0.029 0.000 0.810 97 A HN 0.453 nan 8.150 nan 0.000 0.446 98 L N -1.069 120.160 121.223 0.010 0.000 2.056 98 L HA -0.186 4.154 4.340 0.000 0.000 0.207 98 L C 2.870 179.742 176.870 0.003 0.000 1.078 98 L CA 1.091 55.934 54.840 0.005 0.000 0.749 98 L CB -0.302 41.759 42.059 0.004 0.000 0.901 98 L HN 0.369 nan 8.230 nan 0.000 0.433 99 M N -0.906 118.695 119.600 0.001 0.000 2.086 99 M HA -0.190 4.290 4.480 0.000 0.000 0.261 99 M C 2.611 178.911 176.300 0.000 0.000 1.067 99 M CA 1.888 57.188 55.300 -0.001 0.000 1.116 99 M CB -1.144 31.453 32.600 -0.004 0.000 1.348 99 M HN 0.322 nan 8.290 nan 0.000 0.407 100 A N -0.149 122.672 122.820 0.002 0.000 1.884 100 A HA -0.243 4.077 4.320 0.000 0.000 0.219 100 A C 2.463 180.049 177.584 0.003 0.000 1.197 100 A CA 2.765 54.803 52.037 0.003 0.000 0.637 100 A CB -1.222 17.781 19.000 0.006 0.000 0.827 100 A HN 0.520 nan 8.150 nan 0.000 0.450 101 S N -1.349 114.353 115.700 0.003 0.000 2.402 101 S HA -0.092 4.378 4.470 0.000 0.000 0.229 101 S C 1.856 176.456 174.600 0.001 0.000 1.021 101 S CA 1.353 59.554 58.200 0.003 0.000 0.974 101 S CB -0.431 62.771 63.200 0.003 0.000 0.800 101 S HN 0.462 nan 8.310 nan 0.000 0.484 102 L N 2.018 123.242 121.223 0.001 0.000 2.023 102 L HA 0.021 4.361 4.340 0.000 0.000 0.205 102 L C 1.848 178.717 176.870 -0.000 0.000 1.073 102 L CA 2.100 56.940 54.840 -0.000 0.000 0.745 102 L CB -0.957 41.102 42.059 -0.001 0.000 0.900 102 L HN 0.177 nan 8.230 nan 0.000 0.435 103 D N -0.109 120.290 120.400 -0.000 0.000 2.144 103 D HA -0.169 4.471 4.640 0.000 0.000 0.199 103 D C 2.140 178.440 176.300 -0.000 0.000 0.984 103 D CA 1.438 55.437 54.000 -0.001 0.000 0.834 103 D CB -0.059 40.740 40.800 -0.001 0.000 0.955 103 D HN 0.499 nan 8.370 nan 0.000 0.465 104 A N 1.090 123.910 122.820 0.000 0.000 1.883 104 A HA -0.231 4.089 4.320 0.000 0.000 0.217 104 A C 2.156 179.740 177.584 -0.000 0.000 1.186 104 A CA 1.913 53.950 52.037 0.000 0.000 0.624 104 A CB -0.487 18.514 19.000 0.001 0.000 0.822 104 A HN 0.117 nan 8.150 nan 0.000 0.444 105 E N 0.334 120.533 120.200 -0.000 0.000 2.106 105 E HA -0.146 4.204 4.350 0.000 0.000 0.192 105 E C 1.904 178.503 176.600 -0.001 0.000 0.984 105 E CA 1.737 58.137 56.400 -0.001 0.000 0.806 105 E CB -0.237 29.462 29.700 -0.001 0.000 0.750 105 E HN 0.637 nan 8.360 nan 0.000 0.458 106 K N 0.069 120.469 120.400 -0.001 0.000 2.002 106 K HA -0.095 4.225 4.320 0.000 0.000 0.209 106 K C 2.215 178.814 176.600 -0.001 0.000 1.048 106 K CA 1.206 57.492 56.287 -0.001 0.000 0.930 106 K CB -0.362 32.137 32.500 -0.001 0.000 0.714 106 K HN 0.182 nan 8.250 nan 0.000 0.438 107 A N 1.613 124.433 122.820 -0.001 0.000 1.869 107 A HA -0.335 3.985 4.320 0.000 0.000 0.218 107 A C 2.236 179.819 177.584 -0.001 0.000 1.203 107 A CA 2.174 54.211 52.037 -0.001 0.000 0.638 107 A CB -0.867 18.133 19.000 -0.001 0.000 0.831 107 A HN 0.296 nan 8.150 nan 0.000 0.450 108 Q N -0.506 119.293 119.800 -0.001 0.000 2.077 108 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 108 Q C 2.017 178.016 176.000 -0.002 0.000 0.989 108 Q CA 2.431 58.233 55.803 -0.002 0.000 0.853 108 Q CB -1.069 27.668 28.738 -0.001 0.000 0.907 108 Q HN 0.595 nan 8.270 nan 0.000 0.418 109 G N -0.288 108.511 108.800 -0.002 0.000 2.480 109 G HA2 -0.333 3.628 3.960 0.000 0.000 0.216 109 G HA3 -0.333 3.628 3.960 0.000 0.000 0.216 109 G C 1.262 176.160 174.900 -0.003 0.000 1.200 109 G CA 0.953 46.051 45.100 -0.003 0.000 0.782 109 G HN 0.466 nan 8.290 nan 0.000 0.554 110 Q N -0.015 119.783 119.800 -0.003 0.000 2.096 110 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 110 Q C 2.504 178.502 176.000 -0.003 0.000 0.982 110 Q CA 1.524 57.325 55.803 -0.003 0.000 0.850 110 Q CB -0.193 28.544 28.738 -0.002 0.000 0.901 110 Q HN 0.559 nan 8.270 nan 0.000 0.422 111 K N 1.464 121.862 120.400 -0.003 0.000 1.985 111 K HA -0.239 4.081 4.320 0.000 0.000 0.210 111 K C 2.084 178.681 176.600 -0.004 0.000 1.047 111 K CA 1.645 57.930 56.287 -0.003 0.000 0.932 111 K CB -0.086 32.412 32.500 -0.002 0.000 0.716 111 K HN -0.043 nan 8.250 nan 0.000 0.439 112 K N 0.340 120.738 120.400 -0.004 0.000 2.063 112 K HA -0.126 4.194 4.320 0.000 0.000 0.208 112 K C 1.933 178.529 176.600 -0.006 0.000 1.048 112 K CA 1.535 57.819 56.287 -0.005 0.000 0.928 112 K CB -0.003 32.494 32.500 -0.004 0.000 0.713 112 K HN 0.050 nan 8.250 nan 0.000 0.442 113 V N 1.536 121.446 119.914 -0.006 0.000 2.427 113 V HA -0.211 3.909 4.120 0.000 0.000 0.248 113 V C 1.964 178.052 176.094 -0.009 0.000 1.051 113 V CA 1.844 64.140 62.300 -0.007 0.000 1.048 113 V CB -0.408 31.411 31.823 -0.006 0.000 0.666 113 V HN 0.395 nan 8.190 nan 0.000 0.456 114 E N -0.006 120.190 120.200 -0.007 0.000 2.097 114 E HA -0.279 4.071 4.350 0.000 0.000 0.196 114 E C 2.213 178.807 176.600 -0.010 0.000 1.000 114 E CA 1.708 58.103 56.400 -0.008 0.000 0.804 114 E CB -0.163 29.533 29.700 -0.006 0.000 0.740 114 E HN 0.711 nan 8.360 nan 0.000 0.454 115 E N 0.685 120.879 120.200 -0.009 0.000 2.058 115 E HA -0.200 4.150 4.350 0.000 0.000 0.194 115 E C 2.298 178.890 176.600 -0.014 0.000 0.997 115 E CA 0.938 57.332 56.400 -0.010 0.000 0.801 115 E CB -0.183 29.512 29.700 -0.008 0.000 0.746 115 E HN 0.243 nan 8.360 nan 0.000 0.450 116 L N 1.085 122.300 121.223 -0.014 0.000 2.017 116 L HA -0.213 4.127 4.340 0.000 0.000 0.208 116 L C 2.461 179.317 176.870 -0.022 0.000 1.073 116 L CA 1.307 56.138 54.840 -0.016 0.000 0.745 116 L CB -0.465 41.586 42.059 -0.014 0.000 0.894 116 L HN 0.134 nan 8.230 nan 0.000 0.432 117 E N 0.139 120.326 120.200 -0.021 0.000 2.049 117 E HA -0.221 4.129 4.350 0.000 0.000 0.198 117 E C 2.213 178.790 176.600 -0.039 0.000 1.007 117 E CA 1.270 57.653 56.400 -0.027 0.000 0.809 117 E CB -0.443 29.245 29.700 -0.021 0.000 0.749 117 E HN 0.580 nan 8.360 nan 0.000 0.450 118 G N 1.228 110.008 108.800 -0.032 0.000 2.469 118 G HA2 -0.359 3.601 3.960 0.000 0.000 0.220 118 G HA3 -0.359 3.601 3.960 0.000 0.000 0.220 118 G C 1.490 176.361 174.900 -0.049 0.000 1.136 118 G CA 1.230 46.308 45.100 -0.037 0.000 0.759 118 G HN 0.224 nan 8.290 nan 0.000 0.562 119 E N 0.589 120.766 120.200 -0.038 0.000 2.077 119 E HA -0.074 4.276 4.350 0.000 0.000 0.193 119 E C 2.387 178.955 176.600 -0.053 0.000 0.989 119 E CA 0.950 57.328 56.400 -0.038 0.000 0.800 119 E CB -0.379 29.306 29.700 -0.026 0.000 0.746 119 E HN 0.510 nan 8.360 nan 0.000 0.452 120 I N -0.016 120.520 120.570 -0.057 0.000 2.353 120 I HA -0.199 3.971 4.170 0.000 0.000 0.248 120 I C 2.114 178.167 176.117 -0.107 0.000 1.119 120 I CA 1.237 62.499 61.300 -0.063 0.000 1.417 120 I CB -0.372 37.600 38.000 -0.047 0.000 1.078 120 I HN 0.162 nan 8.210 nan 0.000 0.421 121 T N 0.453 114.923 114.554 -0.141 0.000 2.622 121 T HA -0.228 4.122 4.350 0.000 0.000 0.266 121 T C 2.020 176.481 174.700 -0.398 0.000 1.047 121 T CA 2.482 64.418 62.100 -0.273 0.000 1.159 121 T CB -0.660 68.064 68.868 -0.239 0.000 0.863 121 T HN 0.558 nan 8.240 nan 0.000 0.422 122 T N 1.793 116.205 114.554 -0.237 0.000 2.665 122 T HA -0.100 4.250 4.350 0.000 0.000 0.268 122 T C 2.034 176.678 174.700 -0.092 0.000 1.035 122 T CA 1.184 63.197 62.100 -0.144 0.000 1.151 122 T CB -0.972 67.863 68.868 -0.055 0.000 0.862 122 T HN 0.276 nan 8.240 nan 0.000 0.438 123 L N 1.251 122.426 121.223 -0.080 0.000 2.081 123 L HA -0.136 4.204 4.340 0.000 0.000 0.212 123 L C 2.975 179.824 176.870 -0.034 0.000 1.080 123 L CA 1.490 56.304 54.840 -0.043 0.000 0.754 123 L CB -0.667 41.369 42.059 -0.038 0.000 0.893 123 L HN 0.389 nan 8.230 nan 0.000 0.433 124 N N -0.899 117.754 118.700 -0.079 0.000 2.216 124 N HA -0.142 4.598 4.740 0.000 0.000 0.183 124 N C 1.739 177.293 175.510 0.073 0.000 1.017 124 N CA 1.171 54.202 53.050 -0.032 0.000 0.861 124 N CB -0.210 38.236 38.487 -0.069 0.000 0.986 124 N HN 0.568 nan 8.380 nan 0.000 0.428 125 H N 0.726 119.796 119.070 -0.000 0.000 2.395 125 H HA 0.052 4.608 4.556 -0.000 0.000 0.299 125 H C 1.659 176.987 175.328 -0.000 0.000 1.070 125 H CA 0.789 56.837 56.048 -0.000 0.000 1.356 125 H CB 0.382 30.144 29.762 -0.000 0.000 1.401 125 H HN 0.152 nan 8.280 nan 0.000 0.524 126 K N 0.612 121.082 120.400 0.116 0.000 2.103 126 K HA -0.067 4.253 4.320 0.000 0.000 0.204 126 K C 2.073 178.700 176.600 0.044 0.000 1.052 126 K CA 0.422 56.747 56.287 0.062 0.000 0.945 126 K CB 0.137 32.659 32.500 0.037 0.000 0.722 126 K HN 0.131 nan 8.250 nan 0.000 0.443 127 L N 1.964 123.211 121.223 0.041 0.000 2.027 127 L HA -0.186 4.154 4.340 0.000 0.000 0.206 127 L C 1.936 178.826 176.870 0.033 0.000 1.074 127 L CA 1.844 56.701 54.840 0.029 0.000 0.745 127 L CB -0.758 41.313 42.059 0.022 0.000 0.898 127 L HN 0.266 nan 8.230 nan 0.000 0.433 128 Q N -0.117 119.712 119.800 0.050 0.000 2.002 128 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 128 Q C 1.801 177.817 176.000 0.027 0.000 0.988 128 Q CA 2.136 57.964 55.803 0.042 0.000 0.843 128 Q CB -0.185 28.589 28.738 0.059 0.000 0.908 128 Q HN 0.492 nan 8.270 nan 0.000 0.420 129 D N 0.513 120.931 120.400 0.030 0.000 2.149 129 D HA -0.214 4.426 4.640 0.000 0.000 0.194 129 D C 1.716 178.024 176.300 0.014 0.000 1.001 129 D CA 1.505 55.515 54.000 0.017 0.000 0.849 129 D CB -0.385 40.427 40.800 0.020 0.000 0.939 129 D HN 0.337 nan 8.370 nan 0.000 0.449 130 A N 0.458 123.289 122.820 0.017 0.000 1.865 130 A HA -0.189 4.131 4.320 0.000 0.000 0.217 130 A C 2.433 180.023 177.584 0.010 0.000 1.191 130 A CA 2.168 54.213 52.037 0.013 0.000 0.623 130 A CB -0.697 18.311 19.000 0.013 0.000 0.826 130 A HN 0.213 nan 8.150 nan 0.000 0.444 131 S N 0.034 115.741 115.700 0.011 0.000 2.368 131 S HA -0.013 4.457 4.470 0.000 0.000 0.225 131 S C 2.308 176.912 174.600 0.006 0.000 1.030 131 S CA 1.132 59.338 58.200 0.009 0.000 0.999 131 S CB -0.602 62.605 63.200 0.011 0.000 0.844 131 S HN 0.822 nan 8.310 nan 0.000 0.459 132 A N 1.943 124.766 122.820 0.006 0.000 1.859 132 A HA -0.252 4.068 4.320 0.000 0.000 0.218 132 A C 2.056 179.641 177.584 0.002 0.000 1.209 132 A CA 2.172 54.210 52.037 0.003 0.000 0.639 132 A CB -1.062 17.939 19.000 0.001 0.000 0.835 132 A HN 0.444 nan 8.150 nan 0.000 0.450 133 E N -0.366 119.836 120.200 0.003 0.000 2.114 133 E HA -0.170 4.181 4.350 0.000 0.000 0.199 133 E C 1.848 178.450 176.600 0.003 0.000 1.008 133 E CA 1.733 58.135 56.400 0.003 0.000 0.810 133 E CB -0.489 29.214 29.700 0.004 0.000 0.739 133 E HN 0.297 nan 8.360 nan 0.000 0.456 134 V N 0.657 120.573 119.914 0.003 0.000 2.261 134 V HA -0.289 3.831 4.120 0.000 0.000 0.246 134 V C 2.141 178.236 176.094 0.002 0.000 1.047 134 V CA 2.381 64.683 62.300 0.003 0.000 1.015 134 V CB -0.660 31.165 31.823 0.004 0.000 0.642 134 V HN 0.329 nan 8.190 nan 0.000 0.446 135 E N 0.141 120.343 120.200 0.002 0.000 2.038 135 E HA -0.281 4.070 4.350 0.000 0.000 0.195 135 E C 2.428 179.029 176.600 0.001 0.000 1.000 135 E CA 1.533 57.934 56.400 0.002 0.000 0.803 135 E CB -0.390 29.311 29.700 0.001 0.000 0.750 135 E HN 0.436 nan 8.360 nan 0.000 0.448 136 R N 1.130 121.630 120.500 0.001 0.000 2.140 136 R HA -0.223 4.117 4.340 0.000 0.000 0.250 136 R C 2.134 178.434 176.300 0.000 0.000 1.150 136 R CA 1.551 57.651 56.100 0.000 0.000 0.966 136 R CB -0.346 29.954 30.300 -0.000 0.000 0.869 136 R HN 0.214 nan 8.270 nan 0.000 0.445 137 L N -0.110 121.114 121.223 0.001 0.000 2.240 137 L HA 0.001 4.341 4.340 0.000 0.000 0.211 137 L C 2.697 179.567 176.870 0.001 0.000 1.106 137 L CA 0.771 55.611 54.840 0.001 0.000 0.793 137 L CB -0.220 41.840 42.059 0.001 0.000 0.927 137 L HN 0.132 nan 8.230 nan 0.000 0.446 138 R N -0.121 120.379 120.500 0.001 0.000 2.090 138 R HA -0.059 4.281 4.340 0.000 0.000 0.228 138 R C 2.371 178.671 176.300 0.001 0.000 1.110 138 R CA 0.932 57.033 56.100 0.001 0.000 0.973 138 R CB -0.167 30.134 30.300 0.001 0.000 0.869 138 R HN 0.382 nan 8.270 nan 0.000 0.440 139 R N 0.699 121.199 120.500 0.000 0.000 2.062 139 R HA -0.128 4.213 4.340 0.000 0.000 0.231 139 R C 2.271 178.571 176.300 0.000 0.000 1.136 139 R CA 1.321 57.421 56.100 0.000 0.000 0.948 139 R CB -0.404 29.895 30.300 -0.000 0.000 0.845 139 R HN 0.319 nan 8.270 nan 0.000 0.430 140 E N 1.263 121.463 120.200 0.000 0.000 2.147 140 E HA -0.285 4.065 4.350 0.000 0.000 0.199 140 E C 1.903 178.504 176.600 0.000 0.000 1.005 140 E CA 1.464 57.864 56.400 0.000 0.000 0.810 140 E CB -0.146 29.554 29.700 0.000 0.000 0.736 140 E HN 0.286 nan 8.360 nan 0.000 0.460 141 N N 0.191 118.891 118.700 0.000 0.000 2.080 141 N HA -0.203 4.537 4.740 0.000 0.000 0.189 141 N C 1.892 177.403 175.510 0.000 0.000 1.036 141 N CA 1.594 54.644 53.050 0.000 0.000 0.846 141 N CB -0.098 38.390 38.487 0.001 0.000 1.015 141 N HN 0.350 nan 8.380 nan 0.000 0.423 142 Q N 0.277 120.077 119.800 0.000 0.000 2.135 142 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 142 Q C 2.291 178.291 176.000 0.000 0.000 0.981 142 Q CA 1.418 57.221 55.803 0.000 0.000 0.856 142 Q CB 0.001 28.739 28.738 0.000 0.000 0.902 142 Q HN 0.235 nan 8.270 nan 0.000 0.425 143 V N 1.387 121.301 119.914 0.000 0.000 2.220 143 V HA -0.308 3.812 4.120 0.000 0.000 0.246 143 V C 2.290 178.384 176.094 0.000 0.000 1.049 143 V CA 1.868 64.168 62.300 -0.000 0.000 1.003 143 V CB -0.712 31.111 31.823 -0.000 0.000 0.634 143 V HN 0.349 nan 8.190 nan 0.000 0.444 144 L N 0.027 121.250 121.223 0.000 0.000 2.043 144 L HA -0.225 4.115 4.340 0.000 0.000 0.212 144 L C 2.630 179.500 176.870 0.000 0.000 1.075 144 L CA 1.903 56.743 54.840 0.000 0.000 0.752 144 L CB -0.690 41.369 42.059 0.000 0.000 0.891 144 L HN 0.326 nan 8.230 nan 0.000 0.432 145 S N -0.697 115.003 115.700 0.000 0.000 2.368 145 S HA -0.154 4.317 4.470 0.000 0.000 0.225 145 S C 2.033 176.633 174.600 0.000 0.000 1.030 145 S CA 1.287 59.487 58.200 0.000 0.000 0.999 145 S CB -0.292 62.908 63.200 0.000 0.000 0.844 145 S HN 0.176 nan 8.310 nan 0.000 0.459 146 V N 2.275 122.189 119.914 0.000 0.000 2.332 146 V HA -0.207 3.913 4.120 0.000 0.000 0.248 146 V C 2.485 178.579 176.094 0.000 0.000 1.055 146 V CA 1.667 63.967 62.300 0.000 0.000 1.038 146 V CB -0.654 31.169 31.823 -0.000 0.000 0.651 146 V HN 0.398 nan 8.190 nan 0.000 0.450 147 R N -0.620 119.880 120.500 0.000 0.000 2.083 147 R HA -0.176 4.164 4.340 0.000 0.000 0.237 147 R C 2.192 178.492 176.300 0.000 0.000 1.137 147 R CA 1.770 57.870 56.100 -0.000 0.000 0.951 147 R CB -0.597 29.703 30.300 -0.000 0.000 0.851 147 R HN 0.355 nan 8.270 nan 0.000 0.434 148 I N 0.909 121.479 120.570 0.000 0.000 2.454 148 I HA -0.197 3.973 4.170 0.000 0.000 0.254 148 I C 2.186 178.304 176.117 0.000 0.000 1.156 148 I CA 0.976 62.277 61.300 0.000 0.000 1.433 148 I CB -0.346 37.655 38.000 0.000 0.000 1.082 148 I HN 0.147 nan 8.210 nan 0.000 0.432 149 A N -0.476 122.344 122.820 0.000 0.000 1.929 149 A HA -0.163 4.157 4.320 0.000 0.000 0.216 149 A C 2.026 179.610 177.584 0.000 0.000 1.176 149 A CA 1.628 53.665 52.037 0.000 0.000 0.628 149 A CB -0.643 18.357 19.000 0.000 0.000 0.816 149 A HN 0.363 nan 8.150 nan 0.000 0.444 150 D N 0.394 120.794 120.400 0.000 0.000 2.133 150 D HA -0.148 4.492 4.640 0.000 0.000 0.195 150 D C 1.707 178.007 176.300 0.000 0.000 0.997 150 D CA 1.244 55.244 54.000 0.000 0.000 0.840 150 D CB -0.142 40.658 40.800 -0.000 0.000 0.947 150 D HN 0.249 nan 8.370 nan 0.000 0.452 151 K N 0.407 120.807 120.400 0.000 0.000 2.209 151 K HA -0.030 4.291 4.320 0.000 0.000 0.204 151 K C 2.118 178.718 176.600 0.000 0.000 1.048 151 K CA 0.804 57.091 56.287 0.000 0.000 0.940 151 K CB -0.983 31.517 32.500 0.000 0.000 0.729 151 K HN 0.193 nan 8.250 nan 0.000 0.451 152 G N 1.973 110.773 108.800 0.000 0.000 2.516 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.221 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.221 152 G C 0.892 175.792 174.900 0.000 0.000 1.107 152 G CA 1.322 46.422 45.100 0.000 0.000 0.747 152 G HN 0.498 nan 8.290 nan 0.000 0.567 153 T N 0.000 114.554 114.554 0.000 0.000 3.816 153 T HA 0.000 4.350 4.350 0.000 0.000 0.228 153 T CA 0.000 62.100 62.100 0.000 0.000 1.349 153 T CB 0.000 68.868 68.868 0.000 0.000 0.612 153 T HN 0.000 nan 8.240 nan 0.000 0.658