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 2heo_1_D DATA FIRST_RESID 112 DATA SEQUENCE DNLEQKILQV LSDDGGPVAI FQLVKKCQVP KKTLNQVLYR LKKEDRVSSP DATA SEQUENCE SPKYWSIG 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 112 D HA 0.000 nan 4.640 nan 0.000 0.175 112 D C 0.000 176.287 176.300 -0.021 0.000 2.045 112 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 112 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 113 N N 1.418 120.104 118.700 -0.022 0.000 2.223 113 N HA -0.114 4.626 4.740 -0.000 0.000 0.185 113 N C 1.501 176.994 175.510 -0.029 0.000 1.016 113 N CA 0.719 53.755 53.050 -0.023 0.000 0.863 113 N CB 1.084 39.558 38.487 -0.023 0.000 0.983 113 N HN 0.461 nan 8.380 nan 0.000 0.429 114 L N -1.381 119.821 121.223 -0.035 0.000 5.542 114 L HA 0.090 4.430 4.340 -0.000 0.000 0.566 114 L C 1.225 178.064 176.870 -0.051 0.000 0.655 114 L CA 0.261 55.074 54.840 -0.045 0.000 2.390 114 L CB -0.547 41.480 42.059 -0.053 0.000 2.032 114 L HN -0.119 nan 8.230 nan 0.000 0.577 115 E N -0.024 120.149 120.200 -0.045 0.000 2.047 115 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 115 E C 1.123 177.698 176.600 -0.042 0.000 0.987 115 E CA 1.548 57.919 56.400 -0.048 0.000 0.799 115 E CB 0.228 29.905 29.700 -0.037 0.000 0.752 115 E HN 0.544 nan 8.360 nan 0.000 0.449 116 Q N 0.393 120.173 119.800 -0.032 0.000 2.172 116 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 116 Q C 2.037 178.019 176.000 -0.029 0.000 0.964 116 Q CA 0.787 56.575 55.803 -0.026 0.000 0.855 116 Q CB -0.185 28.541 28.738 -0.020 0.000 0.918 116 Q HN 0.223 nan 8.270 nan 0.000 0.444 117 K N 0.922 121.301 120.400 -0.034 0.000 2.025 117 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 117 K C 2.118 178.692 176.600 -0.042 0.000 1.049 117 K CA 0.781 57.046 56.287 -0.036 0.000 0.933 117 K CB -0.076 32.401 32.500 -0.039 0.000 0.714 117 K HN 0.114 nan 8.250 nan 0.000 0.438 118 I N 1.404 121.940 120.570 -0.057 0.000 2.163 118 I HA -0.332 3.837 4.170 -0.000 0.000 0.243 118 I C 2.331 178.418 176.117 -0.049 0.000 1.085 118 I CA 1.266 62.523 61.300 -0.072 0.000 1.347 118 I CB -0.294 37.640 38.000 -0.110 0.000 1.044 118 I HN 0.213 nan 8.210 nan 0.000 0.408 119 L N -0.070 121.130 121.223 -0.040 0.000 2.083 119 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 119 L C 2.641 179.504 176.870 -0.012 0.000 1.083 119 L CA 1.219 56.046 54.840 -0.021 0.000 0.752 119 L CB -0.511 41.538 42.059 -0.018 0.000 0.899 119 L HN 0.276 nan 8.230 nan 0.000 0.433 120 Q N -0.206 119.584 119.800 -0.016 0.000 2.119 120 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 120 Q C 2.114 178.109 176.000 -0.008 0.000 0.972 120 Q CA 1.437 57.234 55.803 -0.011 0.000 0.847 120 Q CB -0.124 28.606 28.738 -0.014 0.000 0.903 120 Q HN 0.271 nan 8.270 nan 0.000 0.433 121 V N 0.159 120.065 119.914 -0.014 0.000 2.358 121 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 121 V C 2.157 178.255 176.094 0.006 0.000 1.047 121 V CA 1.534 63.828 62.300 -0.009 0.000 1.035 121 V CB -0.473 31.337 31.823 -0.022 0.000 0.658 121 V HN 0.374 nan 8.190 nan 0.000 0.452 122 L N -0.420 120.810 121.223 0.011 0.000 2.056 122 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 122 L C 2.624 179.512 176.870 0.029 0.000 1.078 122 L CA 1.555 56.415 54.840 0.034 0.000 0.749 122 L CB -0.673 41.413 42.059 0.045 0.000 0.901 122 L HN 0.300 nan 8.230 nan 0.000 0.433 123 S N -0.175 115.535 115.700 0.017 0.000 2.368 123 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 123 S C 1.521 176.129 174.600 0.013 0.000 1.030 123 S CA 1.488 59.696 58.200 0.014 0.000 0.999 123 S CB -0.287 62.917 63.200 0.008 0.000 0.844 123 S HN 0.453 nan 8.310 nan 0.000 0.459 124 D N 1.154 121.560 120.400 0.010 0.000 2.117 124 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 124 D C 1.732 178.040 176.300 0.014 0.000 0.982 124 D CA 0.799 54.804 54.000 0.009 0.000 0.828 124 D CB -0.519 40.283 40.800 0.004 0.000 0.967 124 D HN 0.332 nan 8.370 nan 0.000 0.464 125 D N 0.032 120.444 120.400 0.020 0.000 2.097 125 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 125 D C 1.673 177.989 176.300 0.027 0.000 0.989 125 D CA 2.072 56.089 54.000 0.027 0.000 0.827 125 D CB 0.189 41.013 40.800 0.039 0.000 0.966 125 D HN 0.310 nan 8.370 nan 0.000 0.456 126 G N -0.247 108.569 108.800 0.028 0.000 2.234 126 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 126 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 126 G C 0.611 175.527 174.900 0.026 0.000 0.987 126 G CA 0.921 46.035 45.100 0.023 0.000 0.625 126 G HN 0.807 nan 8.290 nan 0.000 0.532 127 G N -0.257 108.565 108.800 0.035 0.000 3.211 127 G HA2 0.804 4.764 3.960 -0.000 0.000 0.262 127 G HA3 0.804 4.764 3.960 -0.000 0.000 0.262 127 G C -2.926 172.011 174.900 0.062 0.000 1.352 127 G CA -0.499 44.621 45.100 0.034 0.000 1.004 127 G HN 0.269 nan 8.290 nan 0.000 0.559 128 P HA 0.334 nan 4.420 nan 0.000 0.276 128 P C -0.720 176.720 177.300 0.233 0.000 1.235 128 P CA -0.096 63.077 63.100 0.122 0.000 0.772 128 P CB 1.593 33.294 31.700 0.001 0.000 0.871 129 V N 3.278 123.362 119.914 0.283 0.000 2.448 129 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 129 V C 0.699 176.936 176.094 0.237 0.000 1.025 129 V CA -1.024 61.424 62.300 0.247 0.000 0.859 129 V CB 1.367 33.285 31.823 0.158 0.000 0.988 129 V HN 0.722 nan 8.190 nan 0.000 0.431 130 A N 3.682 126.554 122.820 0.086 0.000 2.462 130 A HA 0.345 4.665 4.320 -0.000 0.000 0.243 130 A C 1.208 178.799 177.584 0.012 0.000 1.076 130 A CA -0.026 51.867 52.037 -0.239 0.000 0.773 130 A CB -0.027 18.822 19.000 -0.253 0.000 1.010 130 A HN 0.998 nan 8.150 nan 0.000 0.493 131 I N 1.693 122.303 120.570 0.068 0.000 2.335 131 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 131 I C 1.727 177.919 176.117 0.125 0.000 1.129 131 I CA 1.830 63.221 61.300 0.152 0.000 1.402 131 I CB -0.285 37.844 38.000 0.215 0.000 1.069 131 I HN 0.778 nan 8.210 nan 0.000 0.424 132 F N 0.243 120.173 119.950 -0.032 0.000 2.259 132 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 132 F C 2.373 178.165 175.800 -0.014 0.000 1.088 132 F CA 0.934 58.921 58.000 -0.022 0.000 1.358 132 F CB -0.083 38.902 39.000 -0.026 0.000 1.040 132 F HN 0.075 nan 8.300 nan 0.000 0.505 133 Q N 0.590 120.372 119.800 -0.030 0.000 2.170 133 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 133 Q C 2.316 178.236 176.000 -0.134 0.000 0.976 133 Q CA 1.367 57.109 55.803 -0.102 0.000 0.858 133 Q CB -0.542 28.199 28.738 0.005 0.000 0.907 133 Q HN 0.502 nan 8.270 nan 0.000 0.433 134 L N -0.606 120.565 121.223 -0.087 0.000 2.156 134 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 134 L C 2.335 179.119 176.870 -0.143 0.000 1.095 134 L CA 0.440 55.221 54.840 -0.098 0.000 0.770 134 L CB -0.474 41.536 42.059 -0.080 0.000 0.914 134 L HN -0.001 nan 8.230 nan 0.000 0.439 135 V N 0.280 120.083 119.914 -0.186 0.000 2.261 135 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 135 V C 2.481 178.410 176.094 -0.274 0.000 1.047 135 V CA 1.847 64.022 62.300 -0.208 0.000 1.015 135 V CB -0.523 31.192 31.823 -0.180 0.000 0.642 135 V HN 0.433 nan 8.190 nan 0.000 0.446 136 K N -0.250 119.885 120.400 -0.441 0.000 2.097 136 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 136 K C 2.232 178.719 176.600 -0.189 0.000 1.049 136 K CA 1.190 57.272 56.287 -0.342 0.000 0.933 136 K CB -0.175 32.073 32.500 -0.419 0.000 0.717 136 K HN 0.267 nan 8.250 nan 0.000 0.442 137 K N 0.321 120.624 120.400 -0.161 0.000 2.076 137 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 137 K C 1.945 178.495 176.600 -0.085 0.000 1.051 137 K CA 0.964 57.190 56.287 -0.102 0.000 0.949 137 K CB -0.377 32.074 32.500 -0.080 0.000 0.726 137 K HN 0.135 nan 8.250 nan 0.000 0.443 138 C N 0.469 119.714 119.300 -0.092 0.000 2.634 138 C HA 0.139 4.599 4.460 -0.000 0.000 0.268 138 C C 0.243 175.191 174.990 -0.068 0.000 1.322 138 C CA -0.411 58.562 59.018 -0.074 0.000 1.737 138 C CB -0.773 26.920 27.740 -0.078 0.000 1.976 138 C HN 0.537 nan 8.230 nan 0.000 0.547 139 Q N -0.256 119.495 119.800 -0.081 0.000 2.468 139 Q HA -0.159 4.180 4.340 -0.000 0.000 0.289 139 Q C -0.670 175.301 176.000 -0.049 0.000 1.299 139 Q CA 0.254 56.017 55.803 -0.066 0.000 0.838 139 Q CB -1.770 26.936 28.738 -0.053 0.000 1.195 139 Q HN 0.590 nan 8.270 nan 0.000 0.456 140 V N -1.093 118.790 119.914 -0.052 0.000 3.078 140 V HA 0.512 4.632 4.120 -0.000 0.000 0.311 140 V C -2.127 173.951 176.094 -0.027 0.000 1.138 140 V CA -1.969 60.309 62.300 -0.036 0.000 1.007 140 V CB 1.993 33.792 31.823 -0.040 0.000 1.045 140 V HN -0.034 nan 8.190 nan 0.000 0.432 141 P HA 0.116 nan 4.420 nan 0.000 0.268 141 P C 0.678 177.982 177.300 0.008 0.000 1.208 141 P CA -0.099 63.005 63.100 0.007 0.000 0.777 141 P CB 0.662 32.367 31.700 0.008 0.000 0.875 142 K N 2.823 123.244 120.400 0.035 0.000 2.059 142 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 142 K C 1.833 178.453 176.600 0.033 0.000 1.050 142 K CA 2.037 58.352 56.287 0.045 0.000 0.927 142 K CB -0.146 32.402 32.500 0.080 0.000 0.714 142 K HN 0.298 nan 8.250 nan 0.000 0.447 143 K N -0.216 120.202 120.400 0.031 0.000 2.009 143 K HA -0.141 4.178 4.320 -0.000 0.000 0.210 143 K C 1.862 178.469 176.600 0.011 0.000 1.049 143 K CA 2.197 58.501 56.287 0.027 0.000 0.929 143 K CB -0.231 32.280 32.500 0.019 0.000 0.714 143 K HN 0.136 nan 8.250 nan 0.000 0.440 144 T N 1.729 116.280 114.554 -0.004 0.000 2.720 144 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 144 T C 1.794 176.467 174.700 -0.044 0.000 1.037 144 T CA 1.460 63.548 62.100 -0.020 0.000 1.144 144 T CB -0.142 68.712 68.868 -0.023 0.000 0.864 144 T HN 0.161 nan 8.240 nan 0.000 0.444 145 L N 0.854 122.041 121.223 -0.061 0.000 2.027 145 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 145 L C 2.669 179.437 176.870 -0.170 0.000 1.074 145 L CA 0.967 55.732 54.840 -0.125 0.000 0.745 145 L CB -0.492 41.489 42.059 -0.129 0.000 0.898 145 L HN 0.182 nan 8.230 nan 0.000 0.433 146 N N -0.144 118.513 118.700 -0.071 0.000 2.120 146 N HA -0.204 4.535 4.740 -0.000 0.000 0.188 146 N C 1.837 177.424 175.510 0.129 0.000 1.024 146 N CA 1.167 54.249 53.050 0.054 0.000 0.852 146 N CB -0.211 38.405 38.487 0.216 0.000 1.003 146 N HN 0.402 nan 8.380 nan 0.000 0.424 147 Q N 0.086 119.919 119.800 0.055 0.000 2.077 147 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 147 Q C 1.998 178.004 176.000 0.010 0.000 0.989 147 Q CA 1.506 57.335 55.803 0.043 0.000 0.853 147 Q CB -0.048 28.696 28.738 0.010 0.000 0.907 147 Q HN 0.215 nan 8.270 nan 0.000 0.418 148 V N 0.480 120.357 119.914 -0.062 0.000 2.488 148 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 148 V C 2.136 178.128 176.094 -0.170 0.000 1.046 148 V CA 1.082 63.326 62.300 -0.094 0.000 1.053 148 V CB -0.438 31.320 31.823 -0.108 0.000 0.679 148 V HN 0.285 nan 8.190 nan 0.000 0.458 149 L N -1.238 119.780 121.223 -0.342 0.000 2.017 149 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 149 L C 2.567 179.144 176.870 -0.489 0.000 1.073 149 L CA 1.957 56.376 54.840 -0.702 0.000 0.745 149 L CB -0.632 40.487 42.059 -1.567 0.000 0.894 149 L HN 0.267 nan 8.230 nan 0.000 0.432 150 Y N -0.449 119.759 120.300 -0.152 0.000 2.274 150 Y HA -0.249 4.300 4.550 -0.000 0.000 0.290 150 Y C 2.812 178.741 175.900 0.050 0.000 1.145 150 Y CA 1.360 59.511 58.100 0.084 0.000 1.203 150 Y CB -0.364 38.165 38.460 0.115 0.000 0.984 150 Y HN 0.088 nan 8.280 nan 0.000 0.533 151 R N 0.504 121.074 120.500 0.117 0.000 2.073 151 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 151 R C 2.031 178.357 176.300 0.043 0.000 1.134 151 R CA 1.630 57.771 56.100 0.068 0.000 0.952 151 R CB -0.551 29.766 30.300 0.029 0.000 0.850 151 R HN 0.351 nan 8.270 nan 0.000 0.433 152 L N 0.952 122.175 121.223 -0.001 0.000 2.042 152 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 152 L C 3.126 180.023 176.870 0.046 0.000 1.076 152 L CA 2.126 56.966 54.840 0.000 0.000 0.749 152 L CB -0.818 41.214 42.059 -0.044 0.000 0.893 152 L HN 0.340 nan 8.230 nan 0.000 0.432 153 K N 0.427 120.876 120.400 0.082 0.000 2.063 153 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 153 K C 2.132 178.798 176.600 0.111 0.000 1.048 153 K CA 1.799 58.168 56.287 0.136 0.000 0.928 153 K CB -0.664 31.965 32.500 0.215 0.000 0.713 153 K HN 0.230 nan 8.250 nan 0.000 0.442 154 K N 0.326 120.795 120.400 0.114 0.000 2.288 154 K HA -0.076 4.244 4.320 -0.000 0.000 0.201 154 K C 1.264 177.902 176.600 0.062 0.000 1.048 154 K CA 1.281 57.624 56.287 0.092 0.000 0.956 154 K CB 0.078 32.637 32.500 0.099 0.000 0.746 154 K HN 0.640 nan 8.250 nan 0.000 0.461 155 E N 0.488 120.720 120.200 0.053 0.000 2.476 155 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 155 E C -0.685 175.936 176.600 0.035 0.000 1.064 155 E CA 0.023 56.446 56.400 0.037 0.000 0.866 155 E CB 0.275 29.992 29.700 0.027 0.000 0.952 155 E HN 0.206 nan 8.360 nan 0.000 0.492 156 D N -0.134 120.292 120.400 0.044 0.000 2.981 156 D HA -0.201 4.439 4.640 -0.000 0.000 0.223 156 D C 0.648 176.970 176.300 0.037 0.000 1.151 156 D CA 0.701 54.725 54.000 0.040 0.000 0.827 156 D CB -0.987 39.832 40.800 0.031 0.000 1.101 156 D HN 0.266 nan 8.370 nan 0.000 0.426 157 R N -0.672 119.852 120.500 0.039 0.000 2.265 157 R HA 0.273 4.613 4.340 -0.000 0.000 0.194 157 R C 0.967 177.292 176.300 0.042 0.000 0.931 157 R CA 0.813 56.931 56.100 0.031 0.000 1.032 157 R CB 0.926 31.236 30.300 0.017 0.000 0.980 157 R HN 0.286 nan 8.270 nan 0.000 0.497 158 V N -2.687 117.268 119.914 0.068 0.000 3.181 158 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 158 V C -0.741 175.434 176.094 0.135 0.000 1.214 158 V CA -0.998 61.369 62.300 0.112 0.000 1.053 158 V CB 2.110 34.022 31.823 0.149 0.000 1.069 158 V HN 0.099 nan 8.190 nan 0.000 0.441 159 S N 0.116 115.903 115.700 0.144 0.000 2.627 159 S HA 0.775 5.244 4.470 -0.000 0.000 0.283 159 S C -0.575 174.005 174.600 -0.033 0.000 1.127 159 S CA -0.035 58.202 58.200 0.061 0.000 0.863 159 S CB 1.680 64.886 63.200 0.008 0.000 1.121 159 S HN 2.011 nan 8.310 nan 0.000 0.479 160 S N 1.830 117.360 115.700 -0.283 0.000 2.622 160 S HA 0.483 4.953 4.470 -0.000 0.000 0.283 160 S C -1.589 172.818 174.600 -0.322 0.000 1.197 160 S CA -1.633 56.193 58.200 -0.624 0.000 1.146 160 S CB 0.679 63.092 63.200 -1.311 0.000 1.007 160 S HN 0.656 nan 8.310 nan 0.000 0.478 161 P HA 0.028 nan 4.420 nan 0.000 0.221 161 P C 0.193 177.414 177.300 -0.131 0.000 1.150 161 P CA 0.553 63.573 63.100 -0.133 0.000 0.800 161 P CB 0.047 31.682 31.700 -0.108 0.000 0.787 162 S N -2.614 113.007 115.700 -0.132 0.000 2.607 162 S HA 0.584 5.054 4.470 -0.000 0.000 0.273 162 S C -3.292 171.288 174.600 -0.033 0.000 1.148 162 S CA -1.981 56.178 58.200 -0.069 0.000 0.833 162 S CB 1.240 64.399 63.200 -0.069 0.000 1.130 162 S HN -0.268 nan 8.310 nan 0.000 0.470 163 P HA 0.211 nan 4.420 nan 0.000 0.262 163 P C -0.239 177.070 177.300 0.016 0.000 1.182 163 P CA 0.473 63.569 63.100 -0.006 0.000 0.761 163 P CB 0.075 31.794 31.700 0.032 0.000 0.795 164 K N -0.726 119.624 120.400 -0.084 0.000 3.553 164 K HA -0.213 4.107 4.320 -0.000 0.000 0.303 164 K C -0.364 176.066 176.600 -0.282 0.000 1.327 164 K CA 1.039 57.276 56.287 -0.084 0.000 0.983 164 K CB -1.785 30.657 32.500 -0.096 0.000 1.275 164 K HN 0.438 nan 8.250 nan 0.000 0.453 165 Y N -0.758 119.360 120.300 -0.303 0.000 2.487 165 Y HA 0.552 5.102 4.550 -0.000 0.000 0.337 165 Y C -0.049 175.499 175.900 -0.586 0.000 1.076 165 Y CA -0.633 57.332 58.100 -0.226 0.000 1.115 165 Y CB 1.210 39.587 38.460 -0.138 0.000 1.235 165 Y HN 0.006 nan 8.280 nan 0.000 0.468 166 W N 0.563 121.942 121.300 0.131 0.000 3.127 166 W HA 0.668 5.328 4.660 0.000 0.000 0.330 166 W C -1.041 175.504 176.519 0.044 0.000 1.187 166 W CA -0.669 56.696 57.345 0.033 0.000 1.198 166 W CB 2.169 31.613 29.460 -0.027 0.000 1.408 166 W HN 0.464 nan 8.180 nan 0.000 0.529 167 S N 0.719 116.559 115.700 0.234 0.000 2.596 167 S HA 0.633 5.103 4.470 -0.000 0.000 0.270 167 S C -1.396 173.273 174.600 0.116 0.000 1.155 167 S CA -0.881 57.404 58.200 0.141 0.000 0.827 167 S CB 1.765 65.012 63.200 0.077 0.000 1.130 167 S HN 0.417 nan 8.310 nan 0.000 0.467 168 I N 2.067 122.684 120.570 0.077 0.000 2.692 168 I HA 0.562 4.732 4.170 -0.000 0.000 0.284 168 I C 0.961 177.106 176.117 0.046 0.000 1.159 168 I CA 2.312 63.645 61.300 0.056 0.000 1.423 168 I CB 0.107 38.129 38.000 0.037 0.000 1.380 168 I HN 1.473 nan 8.210 nan 0.000 0.580 169 G N 0.000 108.825 108.800 0.042 0.000 5.446 169 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 169 G CA 0.000 45.120 45.100 0.033 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925