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 1mdy_1_C DATA FIRST_RESID 105 DATA SEQUENCE TTNADRRKAA TMRERRRLSK VNEAFETLKR STSSNPNQRL PKVEILRNAI DATA SEQUENCE RYIEGLQALL RD 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 105 T HA 0.000 nan 4.350 nan 0.000 0.228 105 T C 0.000 174.700 174.700 0.000 0.000 1.109 105 T CA 0.000 62.100 62.100 0.000 0.000 1.349 105 T CB 0.000 68.868 68.868 0.000 0.000 0.612 106 T N 0.298 114.852 114.554 0.000 0.000 3.160 106 T HA 0.146 4.496 4.350 -0.000 0.000 0.257 106 T C 1.084 175.784 174.700 0.000 0.000 1.147 106 T CA 1.505 63.605 62.100 0.000 0.000 1.064 106 T CB -0.862 68.006 68.868 0.000 0.000 0.949 106 T HN 0.591 nan 8.240 nan 0.000 0.526 107 N N 0.590 119.290 118.700 0.000 0.000 2.319 107 N HA 0.289 5.028 4.740 -0.000 0.000 0.189 107 N C 2.208 177.718 175.510 0.000 0.000 1.042 107 N CA 0.821 53.871 53.050 0.000 0.000 0.879 107 N CB -0.269 38.218 38.487 0.000 0.000 1.052 107 N HN 0.273 nan 8.380 nan 0.000 0.446 108 A N 0.726 123.546 122.820 0.001 0.000 1.972 108 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 108 A C 1.777 179.361 177.584 0.001 0.000 1.169 108 A CA 1.885 53.922 52.037 0.001 0.000 0.635 108 A CB -0.636 18.364 19.000 0.001 0.000 0.810 108 A HN 0.346 nan 8.150 nan 0.000 0.446 109 D N -0.843 119.557 120.400 0.000 0.000 2.178 109 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 109 D C 2.048 178.348 176.300 0.000 0.000 0.980 109 D CA 1.110 55.110 54.000 0.000 0.000 0.842 109 D CB -0.083 40.718 40.800 0.000 0.000 0.948 109 D HN 0.244 nan 8.370 nan 0.000 0.472 110 R N -0.042 120.459 120.500 0.000 0.000 2.092 110 R HA 0.075 4.415 4.340 -0.000 0.000 0.231 110 R C 2.123 178.424 176.300 0.001 0.000 1.119 110 R CA 0.847 56.947 56.100 0.000 0.000 0.970 110 R CB -0.256 30.044 30.300 0.000 0.000 0.864 110 R HN -0.020 nan 8.270 nan 0.000 0.440 111 R N 0.729 121.229 120.500 0.001 0.000 2.066 111 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 111 R C 1.882 178.182 176.300 0.001 0.000 1.131 111 R CA 1.638 57.738 56.100 0.001 0.000 0.955 111 R CB -0.406 29.895 30.300 0.001 0.000 0.851 111 R HN 0.196 nan 8.270 nan 0.000 0.432 112 K N -0.291 120.110 120.400 0.001 0.000 2.044 112 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 112 K C 1.862 178.463 176.600 0.001 0.000 1.049 112 K CA 1.795 58.083 56.287 0.001 0.000 0.927 112 K CB -0.122 32.378 32.500 0.001 0.000 0.713 112 K HN 0.176 nan 8.250 nan 0.000 0.443 113 A N 0.823 123.643 122.820 0.001 0.000 1.840 113 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 113 A C 2.344 179.929 177.584 0.001 0.000 1.198 113 A CA 1.678 53.716 52.037 0.001 0.000 0.608 113 A CB -1.113 17.887 19.000 0.000 0.000 0.839 113 A HN 0.452 nan 8.150 nan 0.000 0.443 114 A N -0.905 121.915 122.820 0.001 0.000 1.896 114 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 114 A C 2.332 179.917 177.584 0.002 0.000 1.206 114 A CA 2.865 54.903 52.037 0.001 0.000 0.647 114 A CB -1.616 17.384 19.000 0.001 0.000 0.828 114 A HN 0.453 nan 8.150 nan 0.000 0.455 115 T N -0.678 113.878 114.554 0.002 0.000 2.746 115 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 115 T C 1.932 176.634 174.700 0.003 0.000 1.039 115 T CA 1.575 63.677 62.100 0.003 0.000 1.142 115 T CB -0.256 68.614 68.868 0.003 0.000 0.866 115 T HN 0.311 nan 8.240 nan 0.000 0.444 116 M N 1.068 120.670 119.600 0.002 0.000 2.195 116 M HA -0.068 4.412 4.480 -0.000 0.000 0.260 116 M C 2.060 178.362 176.300 0.002 0.000 1.066 116 M CA 1.554 56.855 55.300 0.002 0.000 1.089 116 M CB -0.670 31.931 32.600 0.002 0.000 1.377 116 M HN 0.251 nan 8.290 nan 0.000 0.411 117 R N -1.100 119.401 120.500 0.002 0.000 2.080 117 R HA -0.101 4.239 4.340 -0.000 0.000 0.222 117 R C 1.985 178.286 176.300 0.002 0.000 1.107 117 R CA 1.110 57.211 56.100 0.001 0.000 0.980 117 R CB -0.446 29.854 30.300 0.000 0.000 0.879 117 R HN 0.240 nan 8.270 nan 0.000 0.439 118 E N 1.829 122.031 120.200 0.003 0.000 2.097 118 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 118 E C 1.982 178.586 176.600 0.007 0.000 1.000 118 E CA 1.572 57.974 56.400 0.004 0.000 0.804 118 E CB -0.102 29.601 29.700 0.005 0.000 0.740 118 E HN 0.155 nan 8.360 nan 0.000 0.454 119 R N -0.127 120.377 120.500 0.006 0.000 2.091 119 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 119 R C 2.474 178.779 176.300 0.008 0.000 1.136 119 R CA 1.728 57.833 56.100 0.008 0.000 0.959 119 R CB -0.158 30.146 30.300 0.007 0.000 0.856 119 R HN 0.109 nan 8.270 nan 0.000 0.437 120 R N -0.076 120.428 120.500 0.006 0.000 2.090 120 R HA -0.067 4.273 4.340 -0.000 0.000 0.228 120 R C 2.520 178.823 176.300 0.004 0.000 1.110 120 R CA 1.313 57.416 56.100 0.004 0.000 0.973 120 R CB -0.164 30.138 30.300 0.002 0.000 0.869 120 R HN 0.171 nan 8.270 nan 0.000 0.440 121 R N 0.346 120.847 120.500 0.003 0.000 2.083 121 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 121 R C 1.941 178.243 176.300 0.004 0.000 1.137 121 R CA 1.294 57.395 56.100 -0.000 0.000 0.951 121 R CB -0.188 30.112 30.300 -0.001 0.000 0.851 121 R HN 0.189 nan 8.270 nan 0.000 0.434 122 L N 0.563 121.793 121.223 0.012 0.000 2.093 122 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 122 L C 2.478 179.364 176.870 0.027 0.000 1.085 122 L CA 1.633 56.487 54.840 0.024 0.000 0.755 122 L CB -1.142 40.934 42.059 0.029 0.000 0.904 122 L HN 0.316 nan 8.230 nan 0.000 0.435 123 S N -0.538 115.174 115.700 0.019 0.000 2.419 123 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 123 S C 1.807 176.417 174.600 0.016 0.000 1.019 123 S CA 1.129 59.340 58.200 0.019 0.000 0.982 123 S CB 0.066 63.274 63.200 0.013 0.000 0.789 123 S HN 0.299 nan 8.310 nan 0.000 0.490 124 K N 0.555 120.959 120.400 0.006 0.000 2.356 124 K HA 0.234 4.554 4.320 -0.000 0.000 0.195 124 K C 1.852 178.442 176.600 -0.017 0.000 1.037 124 K CA 0.447 56.731 56.287 -0.005 0.000 1.014 124 K CB -0.300 32.192 32.500 -0.013 0.000 0.815 124 K HN 0.351 nan 8.250 nan 0.000 0.507 125 V N 1.677 121.584 119.914 -0.012 0.000 2.599 125 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 125 V C 1.691 177.784 176.094 -0.001 0.000 1.046 125 V CA 1.181 63.453 62.300 -0.047 0.000 1.065 125 V CB -0.404 31.399 31.823 -0.034 0.000 0.703 125 V HN 0.204 nan 8.190 nan 0.000 0.464 126 N N 0.566 119.326 118.700 0.100 0.000 2.106 126 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 126 N C 1.877 177.478 175.510 0.151 0.000 1.029 126 N CA 1.515 54.691 53.050 0.209 0.000 0.848 126 N CB -0.330 38.243 38.487 0.143 0.000 1.007 126 N HN 0.620 nan 8.380 nan 0.000 0.423 127 E N 0.523 120.765 120.200 0.070 0.000 2.171 127 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 127 E C 1.635 178.257 176.600 0.036 0.000 0.997 127 E CA 1.099 57.527 56.400 0.046 0.000 0.810 127 E CB -0.000 29.712 29.700 0.020 0.000 0.738 127 E HN 0.357 nan 8.360 nan 0.000 0.467 128 A N 0.367 123.186 122.820 -0.001 0.000 1.873 128 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 128 A C 1.857 179.439 177.584 -0.004 0.000 1.186 128 A CA 1.049 53.054 52.037 -0.053 0.000 0.616 128 A CB -0.803 18.107 19.000 -0.150 0.000 0.823 128 A HN 0.337 nan 8.150 nan 0.000 0.442 129 F N 0.473 120.413 119.950 -0.017 0.000 2.065 129 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 129 F C 2.558 178.346 175.800 -0.020 0.000 1.112 129 F CA 1.829 59.818 58.000 -0.018 0.000 1.212 129 F CB -0.416 38.576 39.000 -0.013 0.000 0.975 129 F HN 0.262 nan 8.300 nan 0.000 0.476 130 E N -0.344 119.971 120.200 0.192 0.000 2.110 130 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 130 E C 2.185 178.819 176.600 0.057 0.000 0.988 130 E CA 1.691 58.146 56.400 0.092 0.000 0.804 130 E CB -0.288 29.448 29.700 0.060 0.000 0.745 130 E HN 0.337 nan 8.360 nan 0.000 0.458 131 T N 1.844 116.424 114.554 0.045 0.000 2.708 131 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 131 T C 1.896 176.597 174.700 0.001 0.000 1.037 131 T CA 1.086 63.193 62.100 0.012 0.000 1.146 131 T CB -0.360 68.505 68.868 -0.004 0.000 0.865 131 T HN 0.068 nan 8.240 nan 0.000 0.435 132 L N 1.924 123.155 121.223 0.014 0.000 1.956 132 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 132 L C 2.439 179.298 176.870 -0.018 0.000 1.073 132 L CA 2.120 56.957 54.840 -0.006 0.000 0.762 132 L CB -0.679 41.406 42.059 0.044 0.000 0.889 132 L HN 0.175 nan 8.230 nan 0.000 0.433 133 K N -0.495 119.923 120.400 0.029 0.000 2.113 133 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 133 K C 1.876 178.473 176.600 -0.006 0.000 1.047 133 K CA 1.664 57.959 56.287 0.013 0.000 0.928 133 K CB -0.226 32.290 32.500 0.026 0.000 0.716 133 K HN 0.356 nan 8.250 nan 0.000 0.446 134 R N 0.312 120.809 120.500 -0.004 0.000 2.328 134 R HA 0.007 4.347 4.340 -0.000 0.000 0.206 134 R C 0.976 177.262 176.300 -0.024 0.000 0.990 134 R CA 0.803 56.899 56.100 -0.006 0.000 1.085 134 R CB 0.166 30.467 30.300 0.001 0.000 0.998 134 R HN 0.377 nan 8.270 nan 0.000 0.484 135 S N -3.807 111.856 115.700 -0.063 0.000 2.700 135 S HA 0.005 4.475 4.470 -0.000 0.000 0.272 135 S C 1.163 175.600 174.600 -0.272 0.000 1.052 135 S CA -0.312 57.820 58.200 -0.114 0.000 1.317 135 S CB 0.750 63.881 63.200 -0.115 0.000 1.212 135 S HN 0.056 nan 8.310 nan 0.000 0.675 136 T N 1.121 115.529 114.554 -0.242 0.000 2.971 136 T HA 0.445 4.795 4.350 -0.000 0.000 0.252 136 T C 0.319 175.029 174.700 0.017 0.000 1.022 136 T CA 0.672 62.539 62.100 -0.388 0.000 0.980 136 T CB 0.326 69.041 68.868 -0.256 0.000 1.044 136 T HN 0.382 nan 8.240 nan 0.000 0.501 137 S N -0.461 115.270 115.700 0.052 0.000 2.634 137 S HA 0.603 5.073 4.470 -0.000 0.000 0.296 137 S C 1.268 175.920 174.600 0.088 0.000 1.104 137 S CA -0.062 58.200 58.200 0.102 0.000 0.920 137 S CB 1.818 65.054 63.200 0.060 0.000 1.111 137 S HN 0.413 nan 8.310 nan 0.000 0.493 138 S N 2.891 118.638 115.700 0.079 0.000 2.374 138 S HA -0.106 4.364 4.470 -0.000 0.000 0.207 138 S C 0.511 175.133 174.600 0.038 0.000 1.042 138 S CA 0.968 59.203 58.200 0.057 0.000 1.034 138 S CB -1.523 61.704 63.200 0.044 0.000 1.018 138 S HN 0.934 nan 8.310 nan 0.000 0.419 139 N N 3.575 122.292 118.700 0.028 0.000 2.411 139 N HA 0.194 4.934 4.740 -0.000 0.000 0.282 139 N C -2.478 173.041 175.510 0.016 0.000 1.322 139 N CA -1.143 51.918 53.050 0.018 0.000 0.943 139 N CB -0.233 38.262 38.487 0.013 0.000 1.266 139 N HN 0.233 nan 8.380 nan 0.000 0.486 140 P HA -0.050 nan 4.420 nan 0.000 0.236 140 P C -0.342 176.963 177.300 0.008 0.000 1.172 140 P CA 0.927 64.034 63.100 0.012 0.000 0.759 140 P CB 0.184 31.891 31.700 0.012 0.000 0.843 141 N N -1.774 116.930 118.700 0.006 0.000 2.445 141 N HA -0.008 4.732 4.740 -0.000 0.000 0.204 141 N C 0.637 176.146 175.510 -0.001 0.000 1.098 141 N CA -0.300 52.752 53.050 0.003 0.000 0.859 141 N CB -0.230 38.258 38.487 0.003 0.000 1.249 141 N HN 0.052 nan 8.380 nan 0.000 0.462 142 Q N 2.827 122.627 119.800 -0.000 0.000 2.317 142 Q HA -0.079 4.261 4.340 -0.000 0.000 0.286 142 Q C -0.364 175.630 176.000 -0.010 0.000 1.198 142 Q CA -0.125 55.675 55.803 -0.004 0.000 0.973 142 Q CB 0.367 29.104 28.738 -0.001 0.000 1.207 142 Q HN 0.041 nan 8.270 nan 0.000 0.416 143 R N 3.539 124.030 120.500 -0.015 0.000 2.537 143 R HA 0.083 4.423 4.340 -0.000 0.000 0.281 143 R C -1.051 175.229 176.300 -0.034 0.000 0.988 143 R CA 0.266 56.351 56.100 -0.025 0.000 1.077 143 R CB 0.039 30.325 30.300 -0.024 0.000 0.932 143 R HN 0.568 nan 8.270 nan 0.000 0.409 144 L N 6.580 127.773 121.223 -0.051 0.000 2.422 144 L HA 0.510 4.850 4.340 -0.000 0.000 0.264 144 L C -2.228 174.577 176.870 -0.109 0.000 0.984 144 L CA -2.218 52.584 54.840 -0.064 0.000 0.819 144 L CB 2.290 44.319 42.059 -0.050 0.000 1.330 144 L HN 0.527 nan 8.230 nan 0.000 0.410 145 P HA 0.202 nan 4.420 nan 0.000 0.268 145 P C 0.104 177.271 177.300 -0.222 0.000 1.205 145 P CA -0.168 62.848 63.100 -0.139 0.000 0.771 145 P CB 0.615 32.262 31.700 -0.089 0.000 0.858 146 K N 1.627 121.810 120.400 -0.361 0.000 2.034 146 K HA -0.196 4.123 4.320 -0.000 0.000 0.214 146 K C 1.761 178.164 176.600 -0.329 0.000 1.051 146 K CA 1.705 57.579 56.287 -0.688 0.000 0.931 146 K CB -0.980 31.044 32.500 -0.793 0.000 0.715 146 K HN 0.257 nan 8.250 nan 0.000 0.446 147 V N 1.616 121.440 119.914 -0.150 0.000 2.324 147 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 147 V C 2.045 178.127 176.094 -0.020 0.000 1.060 147 V CA 2.189 64.468 62.300 -0.036 0.000 1.042 147 V CB -0.228 31.582 31.823 -0.022 0.000 0.650 147 V HN 0.279 nan 8.190 nan 0.000 0.450 148 E N 0.136 120.308 120.200 -0.046 0.000 2.072 148 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 148 E C 1.928 178.525 176.600 -0.004 0.000 0.985 148 E CA 1.815 58.203 56.400 -0.020 0.000 0.801 148 E CB -0.462 29.222 29.700 -0.027 0.000 0.750 148 E HN 0.762 nan 8.360 nan 0.000 0.452 149 I N 0.167 120.715 120.570 -0.036 0.000 2.264 149 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 149 I C 2.174 178.341 176.117 0.084 0.000 1.111 149 I CA 0.926 62.231 61.300 0.009 0.000 1.382 149 I CB -0.299 37.679 38.000 -0.037 0.000 1.060 149 I HN 0.122 nan 8.210 nan 0.000 0.418 150 L N -0.043 121.246 121.223 0.110 0.000 2.027 150 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 150 L C 2.794 179.714 176.870 0.084 0.000 1.074 150 L CA 1.173 56.097 54.840 0.140 0.000 0.745 150 L CB -0.478 41.678 42.059 0.161 0.000 0.898 150 L HN 0.127 nan 8.230 nan 0.000 0.433 151 R N 0.530 121.067 120.500 0.061 0.000 2.103 151 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 151 R C 2.068 178.407 176.300 0.065 0.000 1.142 151 R CA 1.745 57.876 56.100 0.052 0.000 0.960 151 R CB -0.325 29.996 30.300 0.035 0.000 0.858 151 R HN 0.333 nan 8.270 nan 0.000 0.439 152 N N -0.067 118.675 118.700 0.070 0.000 2.084 152 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 152 N C 1.509 177.098 175.510 0.133 0.000 1.030 152 N CA 1.710 54.820 53.050 0.099 0.000 0.849 152 N CB -0.594 37.945 38.487 0.088 0.000 1.012 152 N HN 0.337 nan 8.380 nan 0.000 0.423 153 A N 1.035 123.907 122.820 0.087 0.000 1.883 153 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 153 A C 2.293 179.937 177.584 0.099 0.000 1.186 153 A CA 1.153 53.227 52.037 0.060 0.000 0.624 153 A CB -0.795 18.222 19.000 0.030 0.000 0.822 153 A HN 0.245 nan 8.150 nan 0.000 0.444 154 I N 0.229 120.850 120.570 0.084 0.000 2.076 154 I HA -0.358 3.812 4.170 -0.000 0.000 0.237 154 I C 2.790 178.961 176.117 0.090 0.000 1.059 154 I CA 2.099 63.444 61.300 0.074 0.000 1.317 154 I CB -0.530 37.504 38.000 0.056 0.000 1.037 154 I HN 0.472 nan 8.210 nan 0.000 0.398 155 R N 0.437 120.990 120.500 0.088 0.000 2.091 155 R HA -0.259 4.081 4.340 -0.000 0.000 0.238 155 R C 2.463 178.823 176.300 0.100 0.000 1.136 155 R CA 1.810 57.954 56.100 0.074 0.000 0.959 155 R CB -1.429 28.902 30.300 0.051 0.000 0.856 155 R HN 0.308 nan 8.270 nan 0.000 0.437 156 Y N 2.284 122.591 120.300 0.013 0.000 2.069 156 Y HA -0.229 4.321 4.550 -0.000 0.000 0.278 156 Y C 2.176 178.082 175.900 0.010 0.000 1.175 156 Y CA 1.812 59.919 58.100 0.012 0.000 1.134 156 Y CB -0.219 38.250 38.460 0.014 0.000 0.965 156 Y HN -0.025 nan 8.280 nan 0.000 0.498 157 I N -0.139 120.621 120.570 0.317 0.000 2.286 157 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 157 I C 2.199 178.376 176.117 0.100 0.000 1.115 157 I CA 1.602 63.025 61.300 0.205 0.000 1.392 157 I CB -0.536 37.541 38.000 0.127 0.000 1.065 157 I HN 0.315 nan 8.210 nan 0.000 0.418 158 E N 1.091 121.332 120.200 0.068 0.000 2.085 158 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 158 E C 2.352 178.955 176.600 0.004 0.000 0.994 158 E CA 1.373 57.791 56.400 0.030 0.000 0.801 158 E CB -0.357 29.357 29.700 0.023 0.000 0.743 158 E HN 0.613 nan 8.360 nan 0.000 0.453 159 G N 0.920 109.705 108.800 -0.025 0.000 2.448 159 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 159 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 159 G C 1.490 176.345 174.900 -0.074 0.000 1.135 159 G CA 0.090 45.146 45.100 -0.074 0.000 0.784 159 G HN 0.074 nan 8.290 nan 0.000 0.543 160 L N 0.066 121.267 121.223 -0.037 0.000 2.217 160 L HA 0.130 4.470 4.340 -0.000 0.000 0.211 160 L C 2.742 179.627 176.870 0.025 0.000 1.107 160 L CA 1.399 56.248 54.840 0.014 0.000 0.783 160 L CB -0.179 41.970 42.059 0.150 0.000 0.919 160 L HN 0.257 nan 8.230 nan 0.000 0.442 161 Q N -1.785 118.029 119.800 0.023 0.000 2.354 161 Q HA 0.083 4.423 4.340 -0.000 0.000 0.203 161 Q C 2.213 178.217 176.000 0.006 0.000 0.933 161 Q CA 0.831 56.645 55.803 0.019 0.000 0.901 161 Q CB -0.086 28.666 28.738 0.022 0.000 1.007 161 Q HN 0.543 nan 8.270 nan 0.000 0.495 162 A N 0.514 123.332 122.820 -0.004 0.000 1.969 162 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 162 A C 1.750 179.328 177.584 -0.009 0.000 1.169 162 A CA 0.947 52.978 52.037 -0.009 0.000 0.635 162 A CB -0.263 18.727 19.000 -0.017 0.000 0.810 162 A HN 0.245 nan 8.150 nan 0.000 0.445 163 L N -0.415 120.801 121.223 -0.011 0.000 2.456 163 L HA -0.022 4.318 4.340 -0.000 0.000 0.224 163 L C 1.773 178.642 176.870 -0.002 0.000 1.148 163 L CA 0.747 55.581 54.840 -0.009 0.000 0.825 163 L CB -0.386 41.667 42.059 -0.011 0.000 0.937 163 L HN 0.265 nan 8.230 nan 0.000 0.450 164 L N -0.733 120.491 121.223 0.002 0.000 2.591 164 L HA 0.057 4.397 4.340 -0.000 0.000 0.228 164 L C 1.305 178.176 176.870 0.003 0.000 1.133 164 L CA 0.418 55.261 54.840 0.005 0.000 0.880 164 L CB -0.727 41.337 42.059 0.008 0.000 1.033 164 L HN 0.274 nan 8.230 nan 0.000 0.450 165 R N 1.467 121.967 120.500 0.000 0.000 2.522 165 R HA 0.026 4.366 4.340 -0.000 0.000 0.284 165 R C -0.370 175.930 176.300 -0.000 0.000 1.032 165 R CA 0.187 56.287 56.100 -0.000 0.000 1.049 165 R CB 0.184 30.483 30.300 -0.002 0.000 0.956 165 R HN 0.259 nan 8.270 nan 0.000 0.422 166 D N 0.000 120.400 120.400 0.000 0.000 0.000 166 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 166 D CA 0.000 54.000 54.000 0.000 0.000 0.000 166 D CB 0.000 40.800 40.800 -0.001 0.000 0.000 166 D HN 0.000 nan 8.370 nan 0.000 0.000