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 1xxb_1_C DATA FIRST_RESID 81 DATA SEQUENCE PLKNLVLDID YNDAVVVIHT SPGAAQLIAR LLDSLGKAEG ILGTIAGDDT DATA SEQUENCE IFTTPANGFT VKDLYEAILE LF 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 81 P HA 0.000 nan 4.420 nan 0.000 0.000 81 P C 0.000 177.260 177.300 -0.067 0.000 0.000 81 P CA 0.000 63.069 63.100 -0.052 0.000 0.000 81 P CB 0.000 31.666 31.700 -0.056 0.000 0.000 82 L N 2.166 123.348 121.223 -0.067 0.000 2.319 82 L HA 0.506 4.846 4.340 0.000 0.000 0.267 82 L C 2.003 178.816 176.870 -0.097 0.000 1.011 82 L CA -0.602 54.195 54.840 -0.071 0.000 0.818 82 L CB 2.133 44.165 42.059 -0.044 0.000 1.316 82 L HN 0.566 nan 8.230 nan 0.000 0.432 83 K N 1.161 121.502 120.400 -0.098 0.000 2.228 83 K HA -0.250 4.070 4.320 0.000 0.000 0.205 83 K C 1.195 177.755 176.600 -0.067 0.000 1.045 83 K CA 2.227 58.449 56.287 -0.107 0.000 0.931 83 K CB -0.206 32.258 32.500 -0.060 0.000 0.727 83 K HN 0.686 nan 8.250 nan 0.000 0.458 84 N N -0.181 118.492 118.700 -0.045 0.000 2.588 84 N HA -0.107 4.633 4.740 0.000 0.000 0.190 84 N C 1.216 176.711 175.510 -0.025 0.000 1.094 84 N CA 0.520 53.555 53.050 -0.025 0.000 0.921 84 N CB 0.064 38.540 38.487 -0.020 0.000 0.959 84 N HN 0.254 nan 8.380 nan 0.000 0.448 85 L N -0.881 120.314 121.223 -0.048 0.000 2.202 85 L HA 0.102 4.442 4.340 0.000 0.000 0.205 85 L C 0.342 177.197 176.870 -0.025 0.000 1.083 85 L CA 0.169 54.984 54.840 -0.041 0.000 0.790 85 L CB 0.098 42.118 42.059 -0.065 0.000 0.942 85 L HN -0.060 nan 8.230 nan 0.000 0.452 86 V N 2.105 121.988 119.914 -0.052 0.000 2.364 86 V HA -0.039 4.081 4.120 0.000 0.000 0.252 86 V C 1.216 177.346 176.094 0.061 0.000 1.075 86 V CA -0.066 62.238 62.300 0.007 0.000 1.033 86 V CB 0.869 32.671 31.823 -0.034 0.000 1.116 86 V HN 0.197 nan 8.190 nan 0.000 0.488 87 L N 3.237 124.514 121.223 0.091 0.000 2.109 87 L HA 0.154 4.494 4.340 0.000 0.000 0.207 87 L C 0.845 177.786 176.870 0.118 0.000 1.086 87 L CA 1.355 56.251 54.840 0.093 0.000 0.760 87 L CB -0.555 41.562 42.059 0.096 0.000 0.910 87 L HN 0.836 nan 8.230 nan 0.000 0.437 88 D N -2.455 118.055 120.400 0.182 0.000 2.663 88 D HA 0.475 5.115 4.640 0.000 0.000 0.233 88 D C -1.310 175.135 176.300 0.242 0.000 1.240 88 D CA -0.424 53.691 54.000 0.192 0.000 0.774 88 D CB 1.443 42.337 40.800 0.157 0.000 1.443 88 D HN -0.121 nan 8.370 nan 0.000 0.441 89 I N 1.878 122.580 120.570 0.220 0.000 2.533 89 I HA 0.559 4.729 4.170 0.000 0.000 0.290 89 I C -1.008 175.203 176.117 0.157 0.000 1.056 89 I CA -0.703 60.737 61.300 0.234 0.000 1.057 89 I CB 2.053 40.248 38.000 0.325 0.000 1.240 89 I HN 0.381 nan 8.210 nan 0.000 0.423 90 D N 3.846 124.289 120.400 0.071 0.000 2.692 90 D HA 0.621 5.261 4.640 0.000 0.000 0.303 90 D C -1.731 174.507 176.300 -0.102 0.000 1.278 90 D CA -0.054 53.863 54.000 -0.138 0.000 0.852 90 D CB 2.114 42.840 40.800 -0.123 0.000 1.375 90 D HN 0.409 nan 8.370 nan 0.000 0.453 91 Y N -0.803 119.354 120.300 -0.239 0.000 2.725 91 Y HA 0.682 5.232 4.550 0.000 0.000 0.333 91 Y C -0.917 174.876 175.900 -0.179 0.000 1.242 91 Y CA -0.901 57.071 58.100 -0.213 0.000 1.059 91 Y CB 0.303 38.629 38.460 -0.224 0.000 1.306 91 Y HN 0.492 nan 8.280 nan 0.000 0.454 92 N N -1.351 117.458 118.700 0.183 0.000 3.630 92 N HA 0.277 5.017 4.740 0.000 0.000 0.345 92 N C -0.338 175.264 175.510 0.154 0.000 1.621 92 N CA -0.008 53.099 53.050 0.094 0.000 0.678 92 N CB 0.034 38.503 38.487 -0.028 0.000 2.628 92 N HN 0.613 nan 8.380 nan 0.000 0.616 93 D N -0.824 119.607 120.400 0.052 0.000 2.289 93 D HA 0.169 4.809 4.640 0.000 0.000 0.207 93 D C 0.920 177.220 176.300 0.001 0.000 0.966 93 D CA 1.188 55.207 54.000 0.032 0.000 0.868 93 D CB 0.235 41.046 40.800 0.018 0.000 0.943 93 D HN 0.582 nan 8.370 nan 0.000 0.514 94 A N 0.314 123.123 122.820 -0.019 0.000 2.026 94 A HA 0.259 4.579 4.320 0.000 0.000 0.201 94 A C 0.867 178.413 177.584 -0.062 0.000 1.318 94 A CA 0.208 52.226 52.037 -0.032 0.000 0.857 94 A CB 0.561 19.548 19.000 -0.023 0.000 0.939 94 A HN 0.084 nan 8.150 nan 0.000 0.476 95 V N -3.052 116.793 119.914 -0.115 0.000 3.078 95 V HA 0.774 4.894 4.120 0.000 0.000 0.311 95 V C -0.856 175.149 176.094 -0.149 0.000 1.138 95 V CA -0.948 61.249 62.300 -0.172 0.000 1.007 95 V CB 1.571 33.169 31.823 -0.375 0.000 1.045 95 V HN -0.022 nan 8.190 nan 0.000 0.432 96 V N 2.621 122.468 119.914 -0.111 0.000 2.427 96 V HA 0.595 4.715 4.120 0.000 0.000 0.286 96 V C -0.172 175.880 176.094 -0.070 0.000 1.034 96 V CA -0.315 61.970 62.300 -0.025 0.000 0.893 96 V CB 1.652 33.477 31.823 0.003 0.000 0.982 96 V HN 0.784 nan 8.190 nan 0.000 0.452 97 V N 6.676 126.559 119.914 -0.053 0.000 2.495 97 V HA 0.558 4.678 4.120 0.000 0.000 0.298 97 V C -0.545 175.565 176.094 0.026 0.000 1.031 97 V CA -0.545 61.722 62.300 -0.055 0.000 0.871 97 V CB 1.780 33.522 31.823 -0.134 0.000 0.988 97 V HN 0.660 nan 8.190 nan 0.000 0.432 98 I N 3.782 124.365 120.570 0.023 0.000 2.465 98 I HA 0.469 4.639 4.170 0.000 0.000 0.291 98 I C -0.441 175.641 176.117 -0.058 0.000 1.014 98 I CA -0.269 61.076 61.300 0.076 0.000 1.093 98 I CB 1.673 39.782 38.000 0.182 0.000 1.267 98 I HN 0.572 nan 8.210 nan 0.000 0.431 99 H N 3.083 122.232 119.070 0.132 0.000 2.476 99 H HA 0.702 5.258 4.556 0.000 0.000 0.328 99 H C 0.001 175.377 175.328 0.080 0.000 1.073 99 H CA -0.339 55.768 56.048 0.098 0.000 1.229 99 H CB 1.400 31.209 29.762 0.079 0.000 1.432 99 H HN 0.702 nan 8.280 nan 0.000 0.477 100 T N -0.266 114.383 114.554 0.159 0.000 2.858 100 T HA 0.501 4.851 4.350 0.000 0.000 0.285 100 T C 0.113 174.860 174.700 0.078 0.000 1.052 100 T CA -1.163 60.995 62.100 0.096 0.000 1.009 100 T CB 1.125 70.026 68.868 0.054 0.000 1.241 100 T HN 0.435 nan 8.240 nan 0.000 0.542 101 S N 2.326 118.053 115.700 0.044 0.000 2.576 101 S HA 0.313 4.784 4.470 0.000 0.000 0.272 101 S C -2.343 172.276 174.600 0.031 0.000 1.352 101 S CA -0.473 57.746 58.200 0.032 0.000 1.021 101 S CB -0.333 62.876 63.200 0.014 0.000 0.887 101 S HN 0.602 nan 8.310 nan 0.000 0.542 102 P HA 0.233 nan 4.420 nan 0.000 0.267 102 P C 0.887 178.195 177.300 0.013 0.000 1.205 102 P CA 0.789 63.902 63.100 0.023 0.000 0.765 102 P CB 0.339 32.050 31.700 0.019 0.000 0.828 103 G N 2.973 111.780 108.800 0.011 0.000 2.225 103 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 103 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 103 G C 0.950 175.852 174.900 0.004 0.000 0.988 103 G CA 0.260 45.363 45.100 0.005 0.000 0.625 103 G HN 0.688 nan 8.290 nan 0.000 0.527 104 A N 0.284 123.107 122.820 0.006 0.000 2.251 104 A HA 0.765 5.085 4.320 0.000 0.000 0.209 104 A C 2.411 179.999 177.584 0.006 0.000 1.187 104 A CA 1.516 53.554 52.037 0.000 0.000 0.823 104 A CB -0.435 18.561 19.000 -0.006 0.000 0.846 104 A HN 1.736 nan 8.150 nan 0.000 0.486 105 A N -0.082 122.746 122.820 0.013 0.000 1.834 105 A HA -0.221 4.099 4.320 0.000 0.000 0.216 105 A C 2.031 179.627 177.584 0.020 0.000 1.203 105 A CA 1.634 53.682 52.037 0.019 0.000 0.621 105 A CB -0.629 18.377 19.000 0.011 0.000 0.841 105 A HN 0.436 nan 8.150 nan 0.000 0.446 106 Q N -0.539 119.267 119.800 0.011 0.000 2.217 106 Q HA -0.191 4.150 4.340 0.000 0.000 0.209 106 Q C 2.109 178.117 176.000 0.014 0.000 0.988 106 Q CA 1.411 57.221 55.803 0.012 0.000 0.878 106 Q CB -0.599 28.142 28.738 0.004 0.000 0.909 106 Q HN 0.731 nan 8.270 nan 0.000 0.424 107 L N -0.147 121.080 121.223 0.007 0.000 2.056 107 L HA -0.141 4.199 4.340 0.000 0.000 0.207 107 L C 2.025 178.896 176.870 0.001 0.000 1.078 107 L CA 0.791 55.630 54.840 -0.000 0.000 0.749 107 L CB -0.092 41.960 42.059 -0.012 0.000 0.901 107 L HN 0.181 nan 8.230 nan 0.000 0.433 108 I N -0.036 120.536 120.570 0.004 0.000 2.439 108 I HA -0.154 4.017 4.170 0.000 0.000 0.251 108 I C 2.793 178.975 176.117 0.109 0.000 1.139 108 I CA 1.231 62.538 61.300 0.011 0.000 1.438 108 I CB -1.461 36.538 38.000 -0.002 0.000 1.085 108 I HN 0.211 nan 8.210 nan 0.000 0.427 109 A N 0.873 123.747 122.820 0.089 0.000 1.877 109 A HA -0.237 4.083 4.320 0.000 0.000 0.216 109 A C 2.507 180.133 177.584 0.070 0.000 1.186 109 A CA 1.669 53.759 52.037 0.089 0.000 0.620 109 A CB -0.720 18.314 19.000 0.057 0.000 0.822 109 A HN 0.326 nan 8.150 nan 0.000 0.443 110 R N -0.689 119.839 120.500 0.047 0.000 2.139 110 R HA -0.184 4.156 4.340 0.000 0.000 0.243 110 R C 1.974 178.303 176.300 0.048 0.000 1.145 110 R CA 1.722 57.843 56.100 0.035 0.000 0.976 110 R CB -0.433 29.880 30.300 0.022 0.000 0.866 110 R HN 0.458 nan 8.270 nan 0.000 0.449 111 L N 0.956 122.222 121.223 0.072 0.000 2.017 111 L HA -0.127 4.213 4.340 0.000 0.000 0.208 111 L C 1.893 178.834 176.870 0.119 0.000 1.073 111 L CA 1.691 56.592 54.840 0.103 0.000 0.745 111 L CB -0.472 41.673 42.059 0.144 0.000 0.894 111 L HN 0.236 nan 8.230 nan 0.000 0.432 112 L N -0.504 120.799 121.223 0.133 0.000 2.141 112 L HA -0.170 4.170 4.340 0.000 0.000 0.209 112 L C 1.919 178.799 176.870 0.017 0.000 1.094 112 L CA 1.024 55.902 54.840 0.063 0.000 0.763 112 L CB -0.724 41.364 42.059 0.049 0.000 0.908 112 L HN 0.274 nan 8.230 nan 0.000 0.437 113 D N -0.768 119.647 120.400 0.024 0.000 2.378 113 D HA -0.112 4.528 4.640 0.000 0.000 0.222 113 D C 2.273 178.574 176.300 0.002 0.000 0.980 113 D CA 1.257 55.261 54.000 0.006 0.000 0.907 113 D CB 0.133 40.940 40.800 0.011 0.000 0.899 113 D HN 0.381 nan 8.370 nan 0.000 0.527 114 S N -0.360 115.347 115.700 0.011 0.000 2.414 114 S HA -0.035 4.435 4.470 0.000 0.000 0.227 114 S C 1.900 176.495 174.600 -0.007 0.000 1.022 114 S CA 0.047 58.251 58.200 0.007 0.000 0.958 114 S CB -0.148 63.064 63.200 0.020 0.000 0.797 114 S HN 0.114 nan 8.310 nan 0.000 0.493 115 L N 1.748 122.960 121.223 -0.019 0.000 1.863 115 L HA 0.247 4.587 4.340 0.000 0.000 0.225 115 L C 1.628 178.464 176.870 -0.055 0.000 1.098 115 L CA 2.118 56.931 54.840 -0.045 0.000 0.814 115 L CB -1.849 40.165 42.059 -0.076 0.000 0.888 115 L HN 0.719 nan 8.230 nan 0.000 0.431 116 G N -1.599 107.153 108.800 -0.079 0.000 2.440 116 G HA2 -0.159 3.801 3.960 0.000 0.000 0.684 116 G HA3 -0.159 3.801 3.960 0.000 0.000 0.684 116 G C 0.131 174.956 174.900 -0.125 0.000 1.309 116 G CA 0.077 45.130 45.100 -0.079 0.000 0.931 116 G HN 0.289 nan 8.290 nan 0.000 0.612 117 K N -0.153 120.186 120.400 -0.101 0.000 2.074 117 K HA -0.037 4.283 4.320 0.000 0.000 0.209 117 K C 2.799 179.327 176.600 -0.120 0.000 1.048 117 K CA 2.517 58.734 56.287 -0.117 0.000 0.926 117 K CB -0.306 32.164 32.500 -0.049 0.000 0.713 117 K HN 0.950 nan 8.250 nan 0.000 0.444 118 A N 0.358 123.149 122.820 -0.049 0.000 2.168 118 A HA -0.076 4.244 4.320 0.000 0.000 0.215 118 A C 1.176 178.766 177.584 0.011 0.000 1.152 118 A CA 1.212 53.263 52.037 0.024 0.000 0.716 118 A CB -0.092 18.926 19.000 0.031 0.000 0.794 118 A HN 0.288 nan 8.150 nan 0.000 0.465 119 E N -1.766 118.361 120.200 -0.122 0.000 2.481 119 E HA 0.351 4.701 4.350 0.000 0.000 0.198 119 E C 1.107 177.424 176.600 -0.471 0.000 1.027 119 E CA 0.686 56.997 56.400 -0.148 0.000 0.900 119 E CB 0.447 30.082 29.700 -0.109 0.000 0.993 119 E HN 0.614 nan 8.360 nan 0.000 0.482 120 G N 0.372 108.634 108.800 -0.898 0.000 2.211 120 G HA2 -0.203 3.757 3.960 0.000 0.000 0.201 120 G HA3 -0.203 3.757 3.960 0.000 0.000 0.201 120 G C 0.120 174.550 174.900 -0.785 0.000 0.997 120 G CA -0.311 43.784 45.100 -1.675 0.000 0.652 120 G HN 0.203 nan 8.290 nan 0.000 0.500 121 I N 2.018 122.333 120.570 -0.425 0.000 2.307 121 I HA 0.337 4.507 4.170 0.000 0.000 0.289 121 I C 1.542 177.562 176.117 -0.162 0.000 1.021 121 I CA -0.618 60.539 61.300 -0.238 0.000 1.224 121 I CB 1.379 39.280 38.000 -0.164 0.000 1.376 121 I HN 0.032 nan 8.210 nan 0.000 0.470 122 L N 5.348 126.500 121.223 -0.119 0.000 2.131 122 L HA 0.182 4.522 4.340 0.000 0.000 0.206 122 L C 0.888 177.732 176.870 -0.043 0.000 1.087 122 L CA 0.950 55.750 54.840 -0.066 0.000 0.767 122 L CB 0.292 42.328 42.059 -0.037 0.000 0.917 122 L HN 0.810 nan 8.230 nan 0.000 0.441 123 G N -1.834 106.943 108.800 -0.037 0.000 2.506 123 G HA2 0.450 4.410 3.960 0.000 0.000 0.292 123 G HA3 0.450 4.410 3.960 0.000 0.000 0.292 123 G C -1.540 173.359 174.900 -0.002 0.000 1.425 123 G CA -0.299 44.792 45.100 -0.015 0.000 0.788 123 G HN -0.124 nan 8.290 nan 0.000 0.490 124 T N 0.058 114.619 114.554 0.013 0.000 2.956 124 T HA 0.625 4.975 4.350 0.000 0.000 0.312 124 T C -1.082 173.641 174.700 0.038 0.000 1.151 124 T CA -0.281 61.838 62.100 0.032 0.000 1.024 124 T CB 1.668 70.551 68.868 0.025 0.000 1.140 124 T HN 0.524 nan 8.240 nan 0.000 0.473 125 I N 2.101 122.705 120.570 0.057 0.000 2.512 125 I HA 0.668 4.838 4.170 0.000 0.000 0.287 125 I C -0.527 175.599 176.117 0.014 0.000 1.069 125 I CA -0.780 60.535 61.300 0.025 0.000 1.056 125 I CB 1.518 39.524 38.000 0.010 0.000 1.229 125 I HN 0.799 nan 8.210 nan 0.000 0.429 126 A N 4.464 127.282 122.820 -0.004 0.000 2.337 126 A HA 0.879 5.200 4.320 0.000 0.000 0.329 126 A C 0.084 177.646 177.584 -0.037 0.000 1.146 126 A CA -0.160 51.872 52.037 -0.008 0.000 0.800 126 A CB 1.454 20.462 19.000 0.013 0.000 1.220 126 A HN 0.804 nan 8.150 nan 0.000 0.472 127 G N 0.035 108.806 108.800 -0.047 0.000 3.441 127 G HA2 0.344 4.304 3.960 0.000 0.000 0.195 127 G HA3 0.344 4.304 3.960 0.000 0.000 0.195 127 G C 0.425 175.310 174.900 -0.025 0.000 1.633 127 G CA 0.932 46.000 45.100 -0.053 0.000 0.895 127 G HN 0.655 nan 8.290 nan 0.000 0.654 128 D N -1.017 119.373 120.400 -0.017 0.000 2.338 128 D HA 0.063 4.703 4.640 0.000 0.000 0.224 128 D C 1.001 177.309 176.300 0.013 0.000 0.967 128 D CA 1.298 55.297 54.000 -0.001 0.000 0.896 128 D CB 0.356 41.157 40.800 0.001 0.000 1.028 128 D HN 0.320 nan 8.370 nan 0.000 0.493 129 D N -1.626 118.787 120.400 0.022 0.000 2.562 129 D HA 0.170 4.810 4.640 0.000 0.000 0.246 129 D C -0.581 175.749 176.300 0.050 0.000 1.347 129 D CA -0.189 53.842 54.000 0.051 0.000 0.800 129 D CB 0.429 41.276 40.800 0.080 0.000 1.111 129 D HN -0.076 nan 8.370 nan 0.000 0.508 130 T N 0.200 114.751 114.554 -0.006 0.000 2.906 130 T HA 0.692 5.043 4.350 0.000 0.000 0.295 130 T C -0.560 174.129 174.700 -0.019 0.000 1.075 130 T CA -0.634 61.421 62.100 -0.074 0.000 1.005 130 T CB 2.080 70.894 68.868 -0.091 0.000 1.136 130 T HN 0.022 nan 8.240 nan 0.000 0.498 131 I N 1.849 122.444 120.570 0.042 0.000 2.548 131 I HA 0.381 4.551 4.170 0.000 0.000 0.287 131 I C -1.486 174.793 176.117 0.269 0.000 1.103 131 I CA -0.720 60.645 61.300 0.109 0.000 1.049 131 I CB 1.758 39.819 38.000 0.101 0.000 1.232 131 I HN 0.448 nan 8.210 nan 0.000 0.429 132 F N 3.875 123.808 119.950 -0.029 0.000 2.385 132 F HA 0.479 5.006 4.527 0.000 0.000 0.360 132 F C 0.644 176.435 175.800 -0.015 0.000 1.122 132 F CA -0.713 57.275 58.000 -0.021 0.000 1.090 132 F CB 1.758 40.748 39.000 -0.017 0.000 1.150 132 F HN 0.269 nan 8.300 nan 0.000 0.472 133 T N 2.477 117.091 114.554 0.099 0.000 2.885 133 T HA 0.597 4.947 4.350 0.000 0.000 0.285 133 T C -0.681 174.012 174.700 -0.011 0.000 1.019 133 T CA -0.279 61.842 62.100 0.034 0.000 1.010 133 T CB 1.402 70.270 68.868 -0.000 0.000 1.022 133 T HN 0.614 nan 8.240 nan 0.000 0.466 134 T N 4.871 119.412 114.554 -0.022 0.000 2.886 134 T HA 0.670 5.020 4.350 0.000 0.000 0.292 134 T C -2.835 171.827 174.700 -0.062 0.000 1.012 134 T CA -1.731 60.347 62.100 -0.037 0.000 0.982 134 T CB 1.745 70.608 68.868 -0.008 0.000 1.018 134 T HN 0.521 nan 8.240 nan 0.000 0.451 135 P HA 0.394 nan 4.420 nan 0.000 0.272 135 P C -0.747 176.538 177.300 -0.025 0.000 1.223 135 P CA -0.347 62.711 63.100 -0.071 0.000 0.784 135 P CB 0.730 32.425 31.700 -0.008 0.000 0.923 136 A N 2.422 125.216 122.820 -0.044 0.000 2.249 136 A HA 0.267 4.587 4.320 0.000 0.000 0.281 136 A C 0.534 178.237 177.584 0.197 0.000 1.127 136 A CA -0.375 51.690 52.037 0.048 0.000 0.833 136 A CB -0.420 18.579 19.000 -0.001 0.000 1.140 136 A HN 0.650 nan 8.150 nan 0.000 0.502 137 N N -1.268 117.530 118.700 0.164 0.000 2.508 137 N HA 0.408 5.148 4.740 0.000 0.000 0.264 137 N C 1.022 176.627 175.510 0.159 0.000 1.216 137 N CA 1.608 54.733 53.050 0.125 0.000 0.943 137 N CB 0.799 39.327 38.487 0.069 0.000 1.113 137 N HN 1.458 nan 8.380 nan 0.000 0.447 138 G N 0.719 109.535 108.800 0.026 0.000 2.241 138 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 138 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 138 G C -0.184 174.489 174.900 -0.379 0.000 0.998 138 G CA 0.095 45.095 45.100 -0.167 0.000 0.621 138 G HN 0.476 nan 8.290 nan 0.000 0.519 139 F N 1.882 121.812 119.950 -0.033 0.000 2.508 139 F HA 0.655 5.182 4.527 0.000 0.000 0.325 139 F C 0.924 176.691 175.800 -0.055 0.000 1.090 139 F CA -0.028 57.945 58.000 -0.045 0.000 0.945 139 F CB 2.036 41.005 39.000 -0.050 0.000 1.156 139 F HN 0.186 nan 8.300 nan 0.000 0.463 140 T N -1.462 113.150 114.554 0.096 0.000 2.927 140 T HA 0.352 4.702 4.350 0.000 0.000 0.281 140 T C 0.939 175.620 174.700 -0.031 0.000 0.998 140 T CA -0.791 61.318 62.100 0.014 0.000 1.019 140 T CB 1.494 70.349 68.868 -0.021 0.000 1.061 140 T HN 0.321 nan 8.240 nan 0.000 0.518 141 V N 1.178 121.022 119.914 -0.116 0.000 2.469 141 V HA -0.142 3.978 4.120 0.000 0.000 0.251 141 V C 2.775 178.550 176.094 -0.531 0.000 1.064 141 V CA 2.008 64.151 62.300 -0.262 0.000 1.066 141 V CB -0.904 30.767 31.823 -0.254 0.000 0.667 141 V HN 0.987 nan 8.190 nan 0.000 0.461 142 K N -0.187 119.918 120.400 -0.492 0.000 2.097 142 K HA -0.198 4.122 4.320 0.000 0.000 0.205 142 K C 1.876 178.408 176.600 -0.113 0.000 1.050 142 K CA 1.582 57.597 56.287 -0.452 0.000 0.938 142 K CB -0.178 32.252 32.500 -0.117 0.000 0.718 142 K HN 0.409 nan 8.250 nan 0.000 0.442 143 D N 1.209 121.586 120.400 -0.038 0.000 2.123 143 D HA -0.213 4.428 4.640 0.000 0.000 0.196 143 D C 1.871 178.201 176.300 0.051 0.000 0.992 143 D CA 0.822 54.863 54.000 0.067 0.000 0.833 143 D CB -0.110 40.809 40.800 0.199 0.000 0.954 143 D HN 0.223 nan 8.370 nan 0.000 0.455 144 L N -0.183 121.034 121.223 -0.010 0.000 1.994 144 L HA -0.238 4.102 4.340 0.000 0.000 0.208 144 L C 2.449 179.280 176.870 -0.065 0.000 1.071 144 L CA 1.317 56.106 54.840 -0.086 0.000 0.745 144 L CB -0.393 41.596 42.059 -0.118 0.000 0.892 144 L HN 0.065 nan 8.230 nan 0.000 0.431 145 Y N 1.462 121.635 120.300 -0.212 0.000 2.040 145 Y HA -0.367 4.183 4.550 0.000 0.000 0.275 145 Y C 2.466 178.319 175.900 -0.077 0.000 1.171 145 Y CA 2.307 60.326 58.100 -0.136 0.000 1.123 145 Y CB -0.582 37.788 38.460 -0.149 0.000 0.963 145 Y HN 0.304 nan 8.280 nan 0.000 0.493 146 E N -0.134 119.926 120.200 -0.233 0.000 2.110 146 E HA -0.201 4.149 4.350 0.000 0.000 0.193 146 E C 2.360 178.821 176.600 -0.231 0.000 0.988 146 E CA 0.962 57.172 56.400 -0.317 0.000 0.804 146 E CB -0.381 29.248 29.700 -0.118 0.000 0.745 146 E HN 0.593 nan 8.360 nan 0.000 0.458 147 A N 1.180 123.908 122.820 -0.153 0.000 1.933 147 A HA -0.153 4.167 4.320 0.000 0.000 0.218 147 A C 2.155 179.619 177.584 -0.200 0.000 1.175 147 A CA 0.953 52.910 52.037 -0.135 0.000 0.628 147 A CB -0.470 18.467 19.000 -0.106 0.000 0.814 147 A HN 0.129 nan 8.150 nan 0.000 0.444 148 I N -0.352 120.055 120.570 -0.272 0.000 2.252 148 I HA -0.229 3.941 4.170 0.000 0.000 0.245 148 I C 2.321 178.156 176.117 -0.470 0.000 1.102 148 I CA 0.940 61.980 61.300 -0.434 0.000 1.385 148 I CB -0.273 37.447 38.000 -0.467 0.000 1.064 148 I HN 0.292 nan 8.210 nan 0.000 0.414 149 L N 0.264 121.268 121.223 -0.366 0.000 2.079 149 L HA -0.246 4.094 4.340 0.000 0.000 0.210 149 L C 2.482 179.287 176.870 -0.107 0.000 1.081 149 L CA 1.353 56.056 54.840 -0.229 0.000 0.752 149 L CB -0.508 41.371 42.059 -0.299 0.000 0.896 149 L HN 0.250 nan 8.230 nan 0.000 0.433 150 E N 0.231 120.355 120.200 -0.126 0.000 2.077 150 E HA -0.238 4.113 4.350 0.000 0.000 0.193 150 E C 1.927 178.521 176.600 -0.010 0.000 0.989 150 E CA 1.011 57.377 56.400 -0.058 0.000 0.800 150 E CB -0.225 29.438 29.700 -0.062 0.000 0.746 150 E HN 0.306 nan 8.360 nan 0.000 0.452 151 L N -0.245 120.957 121.223 -0.036 0.000 2.141 151 L HA 0.023 4.363 4.340 0.000 0.000 0.209 151 L C 0.308 177.343 176.870 0.274 0.000 1.094 151 L CA 1.200 56.075 54.840 0.058 0.000 0.763 151 L CB -0.139 41.913 42.059 -0.012 0.000 0.908 151 L HN -0.098 nan 8.230 nan 0.000 0.437 152 F N 0.000 119.936 119.950 -0.023 0.000 2.286 152 F HA 0.000 4.527 4.527 0.000 0.000 0.279 152 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 152 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 152 F HN 0.000 nan 8.300 nan 0.000 0.574