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 2ql2_1_B DATA FIRST_RESID 101 DATA SEQUENCE SRRMKANARE RNRMHGLNAA LDNLRKVVPC YSKTQKLSKI ETLRLAKNYI DATA SEQUENCE WALSEILRS 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 101 S HA 0.000 nan 4.470 nan 0.000 0.327 101 S C 0.000 174.598 174.600 -0.003 0.000 1.055 101 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 101 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 102 R N 0.768 121.267 120.500 -0.003 0.000 2.112 102 R HA 0.020 4.360 4.340 0.001 0.000 0.242 102 R C 2.672 178.969 176.300 -0.005 0.000 1.137 102 R CA 3.668 59.766 56.100 -0.003 0.000 0.944 102 R CB -2.108 28.190 30.300 -0.003 0.000 0.857 102 R HN 1.315 nan 8.270 nan 0.000 0.435 103 R N -1.072 119.426 120.500 -0.004 0.000 2.066 103 R HA 0.211 4.552 4.340 0.001 0.000 0.232 103 R C 3.043 179.339 176.300 -0.006 0.000 1.131 103 R CA 3.110 59.207 56.100 -0.005 0.000 0.955 103 R CB -1.597 28.700 30.300 -0.004 0.000 0.851 103 R HN 0.887 nan 8.270 nan 0.000 0.432 104 M N 0.946 120.543 119.600 -0.005 0.000 2.159 104 M HA 0.097 4.578 4.480 0.001 0.000 0.263 104 M C 2.768 179.063 176.300 -0.007 0.000 1.063 104 M CA 3.097 58.394 55.300 -0.005 0.000 1.110 104 M CB -1.730 30.869 32.600 -0.002 0.000 1.374 104 M HN 0.735 nan 8.290 nan 0.000 0.411 105 K N 0.258 120.654 120.400 -0.007 0.000 2.148 105 K HA 0.386 4.706 4.320 0.001 0.000 0.204 105 K C 2.435 179.027 176.600 -0.013 0.000 1.050 105 K CA 2.059 58.341 56.287 -0.008 0.000 0.942 105 K CB -1.561 30.936 32.500 -0.006 0.000 0.724 105 K HN 1.079 nan 8.250 nan 0.000 0.446 106 A N 1.799 124.612 122.820 -0.012 0.000 1.897 106 A HA -0.147 4.173 4.320 0.001 0.000 0.215 106 A C 2.189 179.760 177.584 -0.022 0.000 1.181 106 A CA 1.564 53.592 52.037 -0.016 0.000 0.620 106 A CB -0.354 18.639 19.000 -0.012 0.000 0.821 106 A HN 0.578 nan 8.150 nan 0.000 0.443 107 N N 0.819 119.507 118.700 -0.019 0.000 2.084 107 N HA -0.126 4.615 4.740 0.001 0.000 0.190 107 N C 1.891 177.380 175.510 -0.036 0.000 1.030 107 N CA 1.717 54.752 53.050 -0.024 0.000 0.849 107 N CB -0.677 37.800 38.487 -0.016 0.000 1.012 107 N HN 0.458 nan 8.380 nan 0.000 0.423 108 A N 1.275 124.077 122.820 -0.029 0.000 1.877 108 A HA -0.148 4.173 4.320 0.001 0.000 0.216 108 A C 2.556 180.107 177.584 -0.055 0.000 1.186 108 A CA 2.679 54.694 52.037 -0.036 0.000 0.620 108 A CB -1.022 17.968 19.000 -0.018 0.000 0.822 108 A HN 0.403 nan 8.150 nan 0.000 0.443 109 R N -0.015 120.460 120.500 -0.042 0.000 2.083 109 R HA -0.195 4.145 4.340 0.001 0.000 0.237 109 R C 2.016 178.275 176.300 -0.069 0.000 1.137 109 R CA 2.384 58.457 56.100 -0.045 0.000 0.951 109 R CB -1.333 28.949 30.300 -0.029 0.000 0.851 109 R HN 0.696 nan 8.270 nan 0.000 0.434 110 E N 0.195 120.355 120.200 -0.067 0.000 2.085 110 E HA -0.163 4.187 4.350 0.001 0.000 0.194 110 E C 2.197 178.714 176.600 -0.140 0.000 0.994 110 E CA 1.726 58.079 56.400 -0.078 0.000 0.801 110 E CB -0.299 29.368 29.700 -0.055 0.000 0.743 110 E HN 0.630 nan 8.360 nan 0.000 0.453 111 R N -0.212 120.179 120.500 -0.180 0.000 2.081 111 R HA -0.076 4.265 4.340 0.001 0.000 0.235 111 R C 1.920 177.832 176.300 -0.647 0.000 1.131 111 R CA 1.527 57.415 56.100 -0.353 0.000 0.960 111 R CB -0.153 29.999 30.300 -0.247 0.000 0.856 111 R HN 0.261 nan 8.270 nan 0.000 0.436 112 N N 0.272 118.764 118.700 -0.347 0.000 2.216 112 N HA -0.172 4.569 4.740 0.001 0.000 0.183 112 N C 1.730 177.161 175.510 -0.131 0.000 1.017 112 N CA 0.813 53.728 53.050 -0.224 0.000 0.861 112 N CB -0.225 38.221 38.487 -0.069 0.000 0.986 112 N HN 0.268 nan 8.380 nan 0.000 0.428 113 R N 0.553 120.987 120.500 -0.111 0.000 2.073 113 R HA -0.024 4.316 4.340 0.001 0.000 0.234 113 R C 1.926 178.203 176.300 -0.039 0.000 1.134 113 R CA 1.157 57.225 56.100 -0.053 0.000 0.952 113 R CB -0.003 30.270 30.300 -0.046 0.000 0.850 113 R HN 0.051 nan 8.270 nan 0.000 0.433 114 M N -0.261 119.290 119.600 -0.082 0.000 2.213 114 M HA -0.133 4.347 4.480 0.001 0.000 0.263 114 M C 1.836 178.190 176.300 0.090 0.000 1.062 114 M CA 1.625 56.915 55.300 -0.017 0.000 1.105 114 M CB -1.138 31.442 32.600 -0.033 0.000 1.385 114 M HN 0.362 nan 8.290 nan 0.000 0.417 115 H N -1.023 118.051 119.070 0.006 0.000 2.357 115 H HA -0.032 4.525 4.556 0.001 0.000 0.301 115 H C 2.183 177.515 175.328 0.007 0.000 1.082 115 H CA 0.756 56.808 56.048 0.007 0.000 1.342 115 H CB -0.145 29.621 29.762 0.006 0.000 1.389 115 H HN 0.477 nan 8.280 nan 0.000 0.511 116 G N 1.030 109.905 108.800 0.124 0.000 2.418 116 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 116 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 116 G C 1.676 176.608 174.900 0.053 0.000 1.158 116 G CA 0.702 45.843 45.100 0.069 0.000 0.771 116 G HN 0.198 nan 8.290 nan 0.000 0.545 117 L N 1.104 122.357 121.223 0.049 0.000 1.989 117 L HA -0.052 4.289 4.340 0.001 0.000 0.211 117 L C 2.425 179.321 176.870 0.044 0.000 1.071 117 L CA 1.817 56.680 54.840 0.038 0.000 0.749 117 L CB -0.546 41.531 42.059 0.031 0.000 0.890 117 L HN 0.104 nan 8.230 nan 0.000 0.431 118 N N -0.322 118.415 118.700 0.062 0.000 2.272 118 N HA -0.163 4.578 4.740 0.001 0.000 0.185 118 N C 1.717 177.251 175.510 0.041 0.000 1.014 118 N CA 1.361 54.444 53.050 0.054 0.000 0.870 118 N CB -0.220 38.308 38.487 0.069 0.000 0.975 118 N HN 0.549 nan 8.380 nan 0.000 0.433 119 A N 0.917 123.763 122.820 0.043 0.000 1.897 119 A HA 0.086 4.407 4.320 0.001 0.000 0.215 119 A C 2.389 179.986 177.584 0.022 0.000 1.181 119 A CA 1.633 53.688 52.037 0.030 0.000 0.620 119 A CB -0.699 18.321 19.000 0.032 0.000 0.821 119 A HN 0.291 nan 8.150 nan 0.000 0.443 120 A N -0.506 122.327 122.820 0.023 0.000 1.933 120 A HA -0.056 4.264 4.320 0.001 0.000 0.218 120 A C 2.113 179.705 177.584 0.014 0.000 1.175 120 A CA 1.752 53.798 52.037 0.016 0.000 0.628 120 A CB -0.595 18.416 19.000 0.017 0.000 0.814 120 A HN 0.616 nan 8.150 nan 0.000 0.444 121 L N 0.037 121.273 121.223 0.021 0.000 2.046 121 L HA -0.154 4.187 4.340 0.001 0.000 0.208 121 L C 1.710 178.592 176.870 0.021 0.000 1.077 121 L CA 2.303 57.156 54.840 0.022 0.000 0.747 121 L CB -0.621 41.455 42.059 0.028 0.000 0.896 121 L HN 0.347 nan 8.230 nan 0.000 0.432 122 D N -0.509 119.906 120.400 0.025 0.000 2.144 122 D HA -0.163 4.478 4.640 0.001 0.000 0.199 122 D C 1.711 178.006 176.300 -0.008 0.000 0.984 122 D CA 1.003 55.024 54.000 0.034 0.000 0.834 122 D CB -0.116 40.710 40.800 0.043 0.000 0.955 122 D HN 0.395 nan 8.370 nan 0.000 0.465 123 N N 0.642 119.331 118.700 -0.018 0.000 2.364 123 N HA -0.122 4.619 4.740 0.001 0.000 0.183 123 N C 1.722 177.193 175.510 -0.065 0.000 1.022 123 N CA 0.233 53.254 53.050 -0.048 0.000 0.883 123 N CB -0.152 38.319 38.487 -0.026 0.000 0.965 123 N HN 0.211 nan 8.380 nan 0.000 0.438 124 L N 1.188 122.388 121.223 -0.037 0.000 2.127 124 L HA 0.101 4.442 4.340 0.001 0.000 0.203 124 L C 1.989 178.824 176.870 -0.058 0.000 1.080 124 L CA 1.253 56.074 54.840 -0.032 0.000 0.768 124 L CB -0.343 41.715 42.059 -0.001 0.000 0.924 124 L HN -0.073 nan 8.230 nan 0.000 0.444 125 R N -0.179 120.301 120.500 -0.034 0.000 2.117 125 R HA -0.195 4.146 4.340 0.001 0.000 0.243 125 R C 2.216 178.411 176.300 -0.176 0.000 1.143 125 R CA 1.643 57.744 56.100 0.001 0.000 0.968 125 R CB -0.331 30.052 30.300 0.138 0.000 0.863 125 R HN 0.399 nan 8.270 nan 0.000 0.444 126 K N 0.372 120.538 120.400 -0.389 0.000 2.026 126 K HA -0.092 4.228 4.320 0.001 0.000 0.208 126 K C 1.845 178.182 176.600 -0.437 0.000 1.048 126 K CA 1.597 57.423 56.287 -0.768 0.000 0.929 126 K CB -0.017 32.145 32.500 -0.564 0.000 0.713 126 K HN 0.165 nan 8.250 nan 0.000 0.439 127 V N -1.596 118.180 119.914 -0.231 0.000 3.620 127 V HA 0.159 4.280 4.120 0.001 0.000 0.286 127 V C 0.452 176.459 176.094 -0.145 0.000 1.288 127 V CA -0.260 61.961 62.300 -0.133 0.000 1.178 127 V CB -0.046 31.749 31.823 -0.048 0.000 0.986 127 V HN -0.128 nan 8.190 nan 0.000 0.431 128 V N 0.483 120.268 119.914 -0.215 0.000 3.103 128 V HA 0.593 4.714 4.120 0.001 0.000 0.318 128 V C -2.122 173.771 176.094 -0.336 0.000 1.114 128 V CA -1.922 60.170 62.300 -0.346 0.000 1.020 128 V CB 2.469 34.188 31.823 -0.174 0.000 1.085 128 V HN 0.322 nan 8.190 nan 0.000 0.446 129 P HA 0.270 nan 4.420 nan 0.000 0.275 129 P C -0.020 177.241 177.300 -0.065 0.000 1.266 129 P CA -0.108 62.857 63.100 -0.226 0.000 0.793 129 P CB 0.214 31.774 31.700 -0.234 0.000 1.074 130 C N -2.610 116.681 119.300 -0.016 0.000 4.331 130 C HA -0.203 4.257 4.460 0.001 0.000 0.293 130 C C 0.442 175.462 174.990 0.050 0.000 1.436 130 C CA 0.013 59.037 59.018 0.011 0.000 1.993 130 C CB -3.368 24.372 27.740 -0.001 0.000 1.266 130 C HN 0.517 nan 8.230 nan 0.000 0.795 131 Y N 1.362 121.627 120.300 -0.058 0.000 2.359 131 Y HA 0.504 5.054 4.550 0.001 0.000 0.330 131 Y C 0.297 176.178 175.900 -0.031 0.000 1.143 131 Y CA 0.758 58.831 58.100 -0.045 0.000 1.318 131 Y CB 0.926 39.356 38.460 -0.049 0.000 1.234 131 Y HN 0.429 nan 8.280 nan 0.000 0.522 132 S N 3.962 119.195 115.700 -0.778 0.000 2.550 132 S HA 0.386 4.857 4.470 0.001 0.000 0.274 132 S C 0.253 174.489 174.600 -0.607 0.000 1.110 132 S CA -0.205 57.629 58.200 -0.610 0.000 1.013 132 S CB 0.212 63.255 63.200 -0.262 0.000 1.152 132 S HN 0.995 nan 8.310 nan 0.000 0.450 133 K N 2.442 122.475 120.400 -0.612 0.000 2.211 133 K HA -0.017 4.303 4.320 0.001 0.000 0.204 133 K C 2.004 178.500 176.600 -0.174 0.000 1.047 133 K CA 2.580 58.679 56.287 -0.315 0.000 0.935 133 K CB -1.870 30.526 32.500 -0.173 0.000 0.728 133 K HN 1.050 nan 8.250 nan 0.000 0.452 134 T N -1.313 113.141 114.554 -0.166 0.000 2.809 134 T HA 0.266 4.617 4.350 0.001 0.000 0.260 134 T C 1.893 176.540 174.700 -0.089 0.000 1.039 134 T CA 2.058 64.096 62.100 -0.103 0.000 1.141 134 T CB -0.091 68.725 68.868 -0.088 0.000 0.869 134 T HN 0.708 nan 8.240 nan 0.000 0.437 135 Q N 1.928 121.665 119.800 -0.105 0.000 2.831 135 Q HA 0.493 4.834 4.340 0.001 0.000 0.366 135 Q C 0.069 176.022 176.000 -0.078 0.000 0.899 135 Q CA -0.752 55.006 55.803 -0.075 0.000 0.987 135 Q CB -0.744 27.958 28.738 -0.060 0.000 1.382 135 Q HN 0.898 nan 8.270 nan 0.000 0.403 136 K N 0.097 120.451 120.400 -0.076 0.000 2.219 136 K HA 0.588 4.909 4.320 0.001 0.000 0.258 136 K C -0.230 176.365 176.600 -0.010 0.000 1.008 136 K CA -0.649 55.611 56.287 -0.045 0.000 0.928 136 K CB 0.881 33.372 32.500 -0.016 0.000 0.983 136 K HN 0.383 nan 8.250 nan 0.000 0.484 137 L N 2.130 123.361 121.223 0.014 0.000 2.461 137 L HA 0.003 4.343 4.340 0.001 0.000 0.272 137 L C 0.833 177.713 176.870 0.017 0.000 1.197 137 L CA -0.328 54.521 54.840 0.015 0.000 0.836 137 L CB 0.739 42.813 42.059 0.025 0.000 1.105 137 L HN 0.911 nan 8.230 nan 0.000 0.477 138 S N 1.598 117.305 115.700 0.011 0.000 2.584 138 S HA 0.046 4.517 4.470 0.001 0.000 0.270 138 S C 0.948 175.558 174.600 0.016 0.000 1.346 138 S CA -0.468 57.739 58.200 0.012 0.000 1.018 138 S CB 1.051 64.256 63.200 0.008 0.000 0.899 138 S HN 0.731 nan 8.310 nan 0.000 0.542 139 K N 0.085 120.495 120.400 0.017 0.000 2.020 139 K HA -0.192 4.129 4.320 0.001 0.000 0.212 139 K C 1.935 178.545 176.600 0.017 0.000 1.050 139 K CA 1.776 58.075 56.287 0.019 0.000 0.929 139 K CB -0.439 32.072 32.500 0.018 0.000 0.714 139 K HN 0.662 nan 8.250 nan 0.000 0.443 140 I N 1.960 122.538 120.570 0.014 0.000 2.163 140 I HA -0.249 3.922 4.170 0.001 0.000 0.243 140 I C 1.747 177.872 176.117 0.013 0.000 1.085 140 I CA 1.725 63.032 61.300 0.012 0.000 1.347 140 I CB -0.206 37.799 38.000 0.008 0.000 1.044 140 I HN 0.276 nan 8.210 nan 0.000 0.408 141 E N -0.553 119.654 120.200 0.012 0.000 2.110 141 E HA -0.251 4.100 4.350 0.001 0.000 0.193 141 E C 2.145 178.756 176.600 0.018 0.000 0.988 141 E CA 1.867 58.274 56.400 0.013 0.000 0.804 141 E CB -0.336 29.370 29.700 0.010 0.000 0.745 141 E HN 0.694 nan 8.360 nan 0.000 0.458 142 T N -0.307 114.259 114.554 0.020 0.000 2.904 142 T HA -0.059 4.292 4.350 0.001 0.000 0.267 142 T C 1.958 176.675 174.700 0.027 0.000 1.059 142 T CA 0.552 62.666 62.100 0.023 0.000 1.137 142 T CB -0.188 68.696 68.868 0.026 0.000 0.879 142 T HN 0.051 nan 8.240 nan 0.000 0.467 143 L N -0.106 121.132 121.223 0.026 0.000 2.093 143 L HA 0.066 4.407 4.340 0.001 0.000 0.208 143 L C 3.305 180.195 176.870 0.034 0.000 1.085 143 L CA 1.255 56.113 54.840 0.029 0.000 0.755 143 L CB -0.427 41.646 42.059 0.024 0.000 0.904 143 L HN 0.213 nan 8.230 nan 0.000 0.435 144 R N -0.401 120.115 120.500 0.027 0.000 2.062 144 R HA -0.141 4.200 4.340 0.001 0.000 0.229 144 R C 2.216 178.542 176.300 0.043 0.000 1.128 144 R CA 1.026 57.141 56.100 0.026 0.000 0.960 144 R CB -0.511 29.797 30.300 0.014 0.000 0.855 144 R HN 0.141 nan 8.270 nan 0.000 0.432 145 L N 1.075 122.324 121.223 0.043 0.000 2.012 145 L HA -0.133 4.208 4.340 0.001 0.000 0.210 145 L C 2.309 179.242 176.870 0.105 0.000 1.073 145 L CA 2.025 56.900 54.840 0.060 0.000 0.748 145 L CB -0.808 41.267 42.059 0.027 0.000 0.891 145 L HN 0.162 nan 8.230 nan 0.000 0.431 146 A N -0.721 122.152 122.820 0.088 0.000 1.940 146 A HA -0.297 4.024 4.320 0.001 0.000 0.219 146 A C 2.466 180.148 177.584 0.164 0.000 1.176 146 A CA 2.163 54.278 52.037 0.131 0.000 0.631 146 A CB -0.666 18.385 19.000 0.085 0.000 0.814 146 A HN 0.538 nan 8.150 nan 0.000 0.446 147 K N -0.503 119.969 120.400 0.120 0.000 2.001 147 K HA -0.183 4.138 4.320 0.001 0.000 0.208 147 K C 1.685 178.385 176.600 0.166 0.000 1.048 147 K CA 1.512 57.870 56.287 0.119 0.000 0.932 147 K CB -0.313 32.231 32.500 0.074 0.000 0.715 147 K HN 0.418 nan 8.250 nan 0.000 0.437 148 N N 0.296 119.086 118.700 0.149 0.000 2.149 148 N HA -0.209 4.531 4.740 0.001 0.000 0.188 148 N C 1.709 177.396 175.510 0.294 0.000 1.019 148 N CA 1.235 54.392 53.050 0.178 0.000 0.857 148 N CB -0.472 38.082 38.487 0.112 0.000 0.997 148 N HN 0.348 nan 8.380 nan 0.000 0.426 149 Y N 1.382 121.757 120.300 0.125 0.000 2.145 149 Y HA -0.076 4.475 4.550 0.001 0.000 0.286 149 Y C 2.311 178.278 175.900 0.112 0.000 1.145 149 Y CA 1.128 59.294 58.100 0.110 0.000 1.148 149 Y CB -0.126 38.374 38.460 0.067 0.000 0.981 149 Y HN -0.053 nan 8.280 nan 0.000 0.507 150 I N -1.109 119.523 120.570 0.102 0.000 2.286 150 I HA -0.340 3.831 4.170 0.001 0.000 0.248 150 I C 2.144 178.264 176.117 0.004 0.000 1.115 150 I CA 1.720 63.017 61.300 -0.005 0.000 1.392 150 I CB -0.488 37.552 38.000 0.067 0.000 1.065 150 I HN 0.470 nan 8.210 nan 0.000 0.418 151 W N 1.605 122.876 121.300 -0.049 0.000 2.388 151 W HA -0.189 4.471 4.660 0.000 0.000 0.294 151 W C 2.514 178.993 176.519 -0.066 0.000 1.212 151 W CA 1.735 59.055 57.345 -0.042 0.000 1.271 151 W CB -0.039 29.414 29.460 -0.012 0.000 1.126 151 W HN 0.077 nan 8.180 nan 0.000 0.535 152 A N 0.165 123.083 122.820 0.164 0.000 1.930 152 A HA -0.139 4.181 4.320 0.001 0.000 0.217 152 A C 2.014 179.443 177.584 -0.259 0.000 1.175 152 A CA 1.654 53.686 52.037 -0.008 0.000 0.627 152 A CB -0.965 18.111 19.000 0.126 0.000 0.815 152 A HN 0.377 nan 8.150 nan 0.000 0.443 153 L N 0.367 121.397 121.223 -0.322 0.000 2.017 153 L HA -0.185 4.155 4.340 0.001 0.000 0.208 153 L C 3.011 179.712 176.870 -0.281 0.000 1.073 153 L CA 1.731 56.380 54.840 -0.320 0.000 0.745 153 L CB -0.574 41.268 42.059 -0.362 0.000 0.894 153 L HN 0.589 nan 8.230 nan 0.000 0.432 154 S N -1.206 114.308 115.700 -0.311 0.000 2.447 154 S HA -0.182 4.289 4.470 0.001 0.000 0.233 154 S C 1.879 176.236 174.600 -0.405 0.000 1.006 154 S CA 0.924 58.940 58.200 -0.308 0.000 0.957 154 S CB -0.256 62.773 63.200 -0.285 0.000 0.773 154 S HN 0.392 nan 8.310 nan 0.000 0.507 155 E N 1.640 121.483 120.200 -0.595 0.000 2.208 155 E HA 0.032 4.383 4.350 0.001 0.000 0.193 155 E C 1.766 178.162 176.600 -0.340 0.000 0.988 155 E CA 0.694 56.705 56.400 -0.649 0.000 0.828 155 E CB -0.261 28.816 29.700 -1.039 0.000 0.763 155 E HN 0.681 nan 8.360 nan 0.000 0.478 156 I N 0.585 120.994 120.570 -0.268 0.000 2.546 156 I HA -0.178 3.993 4.170 0.001 0.000 0.255 156 I C 1.798 177.830 176.117 -0.141 0.000 1.163 156 I CA 0.493 61.694 61.300 -0.165 0.000 1.457 156 I CB 0.021 37.938 38.000 -0.138 0.000 1.092 156 I HN 0.042 nan 8.210 nan 0.000 0.434 157 L N 0.350 121.475 121.223 -0.163 0.000 2.645 157 L HA 0.058 4.398 4.340 0.001 0.000 0.235 157 L C 1.967 178.766 176.870 -0.119 0.000 1.150 157 L CA 0.327 55.091 54.840 -0.126 0.000 0.911 157 L CB -0.378 41.607 42.059 -0.124 0.000 1.077 157 L HN 0.242 nan 8.230 nan 0.000 0.438 158 R N -0.664 119.756 120.500 -0.134 0.000 2.610 158 R HA 0.276 4.616 4.340 0.001 0.000 0.171 158 R C 1.215 177.463 176.300 -0.085 0.000 0.892 158 R CA 0.639 56.672 56.100 -0.111 0.000 1.086 158 R CB -0.049 30.168 30.300 -0.139 0.000 1.320 158 R HN 0.263 nan 8.270 nan 0.000 0.582 159 S N 0.000 115.643 115.700 -0.095 0.000 0.000 159 S HA 0.000 4.471 4.470 0.001 0.000 0.000 159 S CA 0.000 58.164 58.200 -0.060 0.000 0.000 159 S CB 0.000 63.168 63.200 -0.054 0.000 0.000 159 S HN 0.000 nan 8.310 nan 0.000 0.000