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_D 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 0.000 174.701 174.700 0.001 0.000 1.109 105 T CA 0.000 62.101 62.100 0.001 0.000 1.349 105 T CB 0.000 68.869 68.868 0.001 0.000 0.612 106 T N 1.708 116.263 114.554 0.001 0.000 3.650 106 T HA 0.137 4.487 4.350 -0.000 0.000 0.254 106 T C 1.138 175.839 174.700 0.002 0.000 1.130 106 T CA 1.120 63.221 62.100 0.001 0.000 0.984 106 T CB -0.618 68.251 68.868 0.001 0.000 1.039 106 T HN 0.522 nan 8.240 nan 0.000 0.586 107 N N -0.151 118.550 118.700 0.002 0.000 3.046 107 N HA 0.210 4.950 4.740 -0.000 0.000 0.240 107 N C 2.019 177.530 175.510 0.002 0.000 1.017 107 N CA 0.764 53.815 53.050 0.002 0.000 1.126 107 N CB -0.339 38.148 38.487 0.001 0.000 1.642 107 N HN 0.301 nan 8.380 nan 0.000 0.548 108 A N 0.772 123.593 122.820 0.002 0.000 2.014 108 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 108 A C 1.823 179.408 177.584 0.002 0.000 1.163 108 A CA 1.458 53.496 52.037 0.002 0.000 0.652 108 A CB -0.560 18.441 19.000 0.002 0.000 0.808 108 A HN 0.553 nan 8.150 nan 0.000 0.449 109 D N -0.425 119.976 120.400 0.002 0.000 2.144 109 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 109 D C 1.900 178.202 176.300 0.002 0.000 0.978 109 D CA 0.715 54.717 54.000 0.002 0.000 0.833 109 D CB -0.103 40.698 40.800 0.002 0.000 0.961 109 D HN 0.159 nan 8.370 nan 0.000 0.470 110 R N 0.401 120.903 120.500 0.002 0.000 2.189 110 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 110 R C 2.191 178.493 176.300 0.003 0.000 1.074 110 R CA 0.162 56.264 56.100 0.002 0.000 0.991 110 R CB -0.308 29.993 30.300 0.002 0.000 0.883 110 R HN 0.138 nan 8.270 nan 0.000 0.457 111 R N 1.120 121.622 120.500 0.003 0.000 2.148 111 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 111 R C 1.911 178.213 176.300 0.003 0.000 1.088 111 R CA 0.989 57.091 56.100 0.003 0.000 0.985 111 R CB -0.062 30.240 30.300 0.003 0.000 0.880 111 R HN 0.171 nan 8.270 nan 0.000 0.451 112 K N -0.074 120.328 120.400 0.003 0.000 1.984 112 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 112 K C 1.899 178.501 176.600 0.004 0.000 1.046 112 K CA 1.499 57.788 56.287 0.003 0.000 0.934 112 K CB -0.164 32.338 32.500 0.003 0.000 0.717 112 K HN 0.065 nan 8.250 nan 0.000 0.438 113 A N 1.178 124.000 122.820 0.004 0.000 1.908 113 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 113 A C 2.337 179.924 177.584 0.005 0.000 1.181 113 A CA 1.934 53.974 52.037 0.004 0.000 0.627 113 A CB -0.951 18.051 19.000 0.004 0.000 0.818 113 A HN 0.532 nan 8.150 nan 0.000 0.445 114 A N -1.220 121.603 122.820 0.004 0.000 2.139 114 A HA -0.070 4.250 4.320 -0.000 0.000 0.221 114 A C 2.132 179.719 177.584 0.006 0.000 1.159 114 A CA 2.343 54.383 52.037 0.005 0.000 0.662 114 A CB -0.766 18.237 19.000 0.004 0.000 0.796 114 A HN 0.493 nan 8.150 nan 0.000 0.463 115 T N -1.203 113.354 114.554 0.005 0.000 2.990 115 T HA 0.040 4.390 4.350 -0.000 0.000 0.237 115 T C 1.905 176.609 174.700 0.007 0.000 1.009 115 T CA 0.848 62.951 62.100 0.006 0.000 1.195 115 T CB -0.252 68.619 68.868 0.005 0.000 0.885 115 T HN 0.208 nan 8.240 nan 0.000 0.424 116 M N 1.710 121.314 119.600 0.006 0.000 2.146 116 M HA -0.127 4.353 4.480 -0.000 0.000 0.256 116 M C 2.162 178.466 176.300 0.008 0.000 1.075 116 M CA 1.624 56.928 55.300 0.007 0.000 1.082 116 M CB -1.043 31.560 32.600 0.005 0.000 1.355 116 M HN 0.221 nan 8.290 nan 0.000 0.402 117 R N -0.585 119.920 120.500 0.007 0.000 2.057 117 R HA -0.154 4.186 4.340 -0.000 0.000 0.229 117 R C 2.087 178.393 176.300 0.010 0.000 1.136 117 R CA 1.401 57.505 56.100 0.008 0.000 0.952 117 R CB -0.448 29.856 30.300 0.007 0.000 0.848 117 R HN 0.265 nan 8.270 nan 0.000 0.430 118 E N 1.152 121.358 120.200 0.011 0.000 2.267 118 E HA -0.194 4.155 4.350 -0.000 0.000 0.197 118 E C 1.859 178.468 176.600 0.015 0.000 0.998 118 E CA 1.228 57.636 56.400 0.013 0.000 0.830 118 E CB -0.038 29.669 29.700 0.012 0.000 0.751 118 E HN 0.165 nan 8.360 nan 0.000 0.491 119 R N -0.265 120.243 120.500 0.013 0.000 2.057 119 R HA 0.030 4.370 4.340 -0.000 0.000 0.229 119 R C 2.355 178.665 176.300 0.017 0.000 1.136 119 R CA 1.259 57.367 56.100 0.014 0.000 0.952 119 R CB -0.108 30.199 30.300 0.010 0.000 0.848 119 R HN 0.046 nan 8.270 nan 0.000 0.430 120 R N 0.044 120.553 120.500 0.015 0.000 2.148 120 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 120 R C 2.458 178.769 176.300 0.019 0.000 1.088 120 R CA 1.228 57.338 56.100 0.016 0.000 0.985 120 R CB -0.077 30.230 30.300 0.012 0.000 0.880 120 R HN 0.213 nan 8.270 nan 0.000 0.451 121 R N 0.569 121.080 120.500 0.019 0.000 2.061 121 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 121 R C 2.092 178.412 176.300 0.034 0.000 1.140 121 R CA 1.294 57.407 56.100 0.022 0.000 0.940 121 R CB -0.548 29.764 30.300 0.020 0.000 0.839 121 R HN 0.184 nan 8.270 nan 0.000 0.429 122 L N 1.120 122.365 121.223 0.037 0.000 2.079 122 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 122 L C 2.304 179.211 176.870 0.061 0.000 1.081 122 L CA 2.323 57.194 54.840 0.053 0.000 0.752 122 L CB -0.958 41.126 42.059 0.041 0.000 0.896 122 L HN 0.458 nan 8.230 nan 0.000 0.433 123 S N -0.471 115.256 115.700 0.044 0.000 2.383 123 S HA -0.177 4.292 4.470 -0.000 0.000 0.229 123 S C 1.917 176.548 174.600 0.051 0.000 1.030 123 S CA 1.070 59.296 58.200 0.043 0.000 1.002 123 S CB -0.005 63.213 63.200 0.029 0.000 0.829 123 S HN 0.429 nan 8.310 nan 0.000 0.467 124 K N 0.889 121.313 120.400 0.041 0.000 2.057 124 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 124 K C 2.197 178.820 176.600 0.039 0.000 1.050 124 K CA 1.206 57.511 56.287 0.031 0.000 0.935 124 K CB -1.070 31.439 32.500 0.016 0.000 0.715 124 K HN 0.393 nan 8.250 nan 0.000 0.439 125 V N 2.207 122.159 119.914 0.063 0.000 2.287 125 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 125 V C 1.693 177.918 176.094 0.219 0.000 1.053 125 V CA 2.016 64.368 62.300 0.086 0.000 1.027 125 V CB -0.817 31.099 31.823 0.155 0.000 0.646 125 V HN 0.282 nan 8.190 nan 0.000 0.447 126 N N -0.176 118.694 118.700 0.284 0.000 2.381 126 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 126 N C 1.788 177.436 175.510 0.229 0.000 1.025 126 N CA 0.870 54.130 53.050 0.349 0.000 0.888 126 N CB -0.182 38.398 38.487 0.156 0.000 0.965 126 N HN 0.564 nan 8.380 nan 0.000 0.438 127 E N 0.175 120.450 120.200 0.124 0.000 2.107 127 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 127 E C 1.792 178.421 176.600 0.049 0.000 0.982 127 E CA 0.910 57.353 56.400 0.072 0.000 0.809 127 E CB -0.080 29.643 29.700 0.039 0.000 0.756 127 E HN 0.412 nan 8.360 nan 0.000 0.459 128 A N 0.636 123.455 122.820 -0.002 0.000 1.968 128 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 128 A C 1.822 179.348 177.584 -0.095 0.000 1.169 128 A CA 0.758 52.740 52.037 -0.092 0.000 0.638 128 A CB -0.581 18.298 19.000 -0.202 0.000 0.812 128 A HN 0.109 nan 8.150 nan 0.000 0.446 129 F N 0.553 120.508 119.950 0.009 0.000 2.171 129 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 129 F C 2.442 178.247 175.800 0.009 0.000 1.090 129 F CA 1.609 59.614 58.000 0.009 0.000 1.293 129 F CB -0.082 38.922 39.000 0.007 0.000 1.013 129 F HN 0.193 nan 8.300 nan 0.000 0.486 130 E N -0.472 119.844 120.200 0.192 0.000 2.152 130 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 130 E C 2.242 178.884 176.600 0.071 0.000 0.983 130 E CA 1.480 57.946 56.400 0.110 0.000 0.818 130 E CB -0.783 28.965 29.700 0.080 0.000 0.758 130 E HN 0.333 nan 8.360 nan 0.000 0.467 131 T N 1.855 116.441 114.554 0.053 0.000 2.770 131 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 131 T C 1.923 176.644 174.700 0.034 0.000 1.039 131 T CA 0.776 62.894 62.100 0.031 0.000 1.142 131 T CB -0.258 68.616 68.868 0.010 0.000 0.868 131 T HN 0.053 nan 8.240 nan 0.000 0.435 132 L N 1.454 122.696 121.223 0.030 0.000 2.191 132 L HA 0.078 4.418 4.340 -0.000 0.000 0.212 132 L C 2.219 179.131 176.870 0.070 0.000 1.103 132 L CA 1.720 56.584 54.840 0.039 0.000 0.769 132 L CB -0.505 41.558 42.059 0.007 0.000 0.908 132 L HN 0.046 nan 8.230 nan 0.000 0.438 133 K N -0.785 119.663 120.400 0.079 0.000 2.076 133 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 133 K C 2.095 178.718 176.600 0.037 0.000 1.051 133 K CA 0.564 56.891 56.287 0.067 0.000 0.949 133 K CB -0.087 32.459 32.500 0.076 0.000 0.726 133 K HN 0.233 nan 8.250 nan 0.000 0.443 134 R N 0.537 121.060 120.500 0.038 0.000 2.241 134 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 134 R C 2.163 178.480 176.300 0.028 0.000 1.101 134 R CA 0.895 57.010 56.100 0.026 0.000 0.995 134 R CB -0.125 30.192 30.300 0.027 0.000 0.870 134 R HN 0.249 nan 8.270 nan 0.000 0.463 135 S N -1.107 114.621 115.700 0.046 0.000 2.506 135 S HA -0.048 4.422 4.470 -0.000 0.000 0.230 135 S C 1.789 176.459 174.600 0.116 0.000 1.066 135 S CA 0.745 58.991 58.200 0.077 0.000 0.940 135 S CB 0.085 63.334 63.200 0.083 0.000 0.818 135 S HN 0.220 nan 8.310 nan 0.000 0.518 136 T N 1.093 115.710 114.554 0.106 0.000 3.025 136 T HA 0.101 4.451 4.350 -0.000 0.000 0.270 136 T C 0.356 174.891 174.700 -0.275 0.000 1.126 136 T CA 1.174 63.325 62.100 0.086 0.000 1.105 136 T CB -0.323 68.613 68.868 0.112 0.000 0.884 136 T HN 0.358 nan 8.240 nan 0.000 0.522 137 S N -1.143 114.464 115.700 -0.156 0.000 2.536 137 S HA 0.495 4.965 4.470 -0.000 0.000 0.271 137 S C 0.945 175.487 174.600 -0.096 0.000 1.134 137 S CA -0.032 58.056 58.200 -0.187 0.000 0.897 137 S CB 1.532 64.655 63.200 -0.128 0.000 1.094 137 S HN 0.136 nan 8.310 nan 0.000 0.473 138 S N 3.344 118.986 115.700 -0.096 0.000 2.338 138 S HA -0.071 4.399 4.470 -0.000 0.000 0.218 138 S C 0.899 175.478 174.600 -0.035 0.000 1.032 138 S CA 0.994 59.166 58.200 -0.047 0.000 0.999 138 S CB -0.686 62.489 63.200 -0.041 0.000 0.905 138 S HN 0.789 nan 8.310 nan 0.000 0.439 139 N N 3.350 122.025 118.700 -0.042 0.000 2.396 139 N HA 0.139 4.879 4.740 -0.000 0.000 0.287 139 N C -2.423 173.073 175.510 -0.023 0.000 1.316 139 N CA -0.754 52.278 53.050 -0.030 0.000 0.972 139 N CB 0.551 39.018 38.487 -0.033 0.000 1.341 139 N HN 0.356 nan 8.380 nan 0.000 0.487 140 P HA 0.287 nan 4.420 nan 0.000 0.323 140 P C 0.466 177.762 177.300 -0.006 0.000 1.309 140 P CA -0.364 62.732 63.100 -0.007 0.000 0.739 140 P CB 0.521 32.220 31.700 -0.002 0.000 1.454 141 N N -3.118 115.581 118.700 -0.002 0.000 2.292 141 N HA -0.270 4.470 4.740 -0.000 0.000 0.219 141 N C 0.243 175.750 175.510 -0.004 0.000 1.011 141 N CA 1.509 54.558 53.050 -0.002 0.000 2.776 141 N CB -1.430 37.055 38.487 -0.004 0.000 0.819 141 N HN 0.557 nan 8.380 nan 0.000 0.457 142 Q N 1.285 121.081 119.800 -0.007 0.000 2.369 142 Q HA -0.022 4.318 4.340 -0.000 0.000 0.295 142 Q C -0.347 175.648 176.000 -0.007 0.000 1.075 142 Q CA 0.187 55.985 55.803 -0.008 0.000 0.941 142 Q CB 0.489 29.220 28.738 -0.012 0.000 1.260 142 Q HN 0.324 nan 8.270 nan 0.000 0.417 143 R N 3.850 124.343 120.500 -0.010 0.000 2.295 143 R HA 0.446 4.786 4.340 -0.000 0.000 0.324 143 R C -1.579 174.712 176.300 -0.016 0.000 0.968 143 R CA -0.459 55.633 56.100 -0.013 0.000 0.837 143 R CB 0.464 30.755 30.300 -0.015 0.000 1.133 143 R HN 0.586 nan 8.270 nan 0.000 0.450 144 L N 5.598 126.810 121.223 -0.019 0.000 2.401 144 L HA 0.497 4.837 4.340 -0.000 0.000 0.266 144 L C -2.174 174.671 176.870 -0.041 0.000 0.991 144 L CA -1.991 52.836 54.840 -0.022 0.000 0.818 144 L CB 2.418 44.472 42.059 -0.009 0.000 1.321 144 L HN 0.576 nan 8.230 nan 0.000 0.413 145 P HA 0.143 nan 4.420 nan 0.000 0.268 145 P C 0.088 177.329 177.300 -0.099 0.000 1.205 145 P CA -0.280 62.776 63.100 -0.074 0.000 0.771 145 P CB 0.668 32.337 31.700 -0.051 0.000 0.858 146 K N 1.293 121.572 120.400 -0.201 0.000 2.034 146 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 146 K C 1.729 178.277 176.600 -0.087 0.000 1.051 146 K CA 1.487 57.578 56.287 -0.326 0.000 0.931 146 K CB -0.885 31.195 32.500 -0.699 0.000 0.715 146 K HN 0.196 nan 8.250 nan 0.000 0.446 147 V N 1.984 121.864 119.914 -0.056 0.000 2.568 147 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 147 V C 1.683 177.796 176.094 0.031 0.000 1.072 147 V CA 1.815 64.124 62.300 0.014 0.000 1.084 147 V CB -0.283 31.540 31.823 0.000 0.000 0.676 147 V HN 0.299 nan 8.190 nan 0.000 0.469 148 E N -0.383 119.826 120.200 0.014 0.000 2.371 148 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 148 E C 2.000 178.626 176.600 0.043 0.000 1.012 148 E CA 0.822 57.235 56.400 0.022 0.000 0.860 148 E CB 0.026 29.729 29.700 0.005 0.000 0.811 148 E HN 0.645 nan 8.360 nan 0.000 0.502 149 I N 0.666 121.278 120.570 0.069 0.000 2.406 149 I HA -0.186 3.984 4.170 -0.000 0.000 0.249 149 I C 2.305 178.497 176.117 0.125 0.000 1.122 149 I CA 0.607 61.972 61.300 0.108 0.000 1.431 149 I CB -0.171 37.936 38.000 0.179 0.000 1.087 149 I HN 0.033 nan 8.210 nan 0.000 0.424 150 L N 0.265 121.573 121.223 0.143 0.000 1.973 150 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 150 L C 2.718 179.638 176.870 0.084 0.000 1.073 150 L CA 1.496 56.410 54.840 0.122 0.000 0.746 150 L CB -0.752 41.388 42.059 0.136 0.000 0.891 150 L HN 0.133 nan 8.230 nan 0.000 0.433 151 R N -0.001 120.540 120.500 0.069 0.000 2.200 151 R HA -0.155 4.184 4.340 -0.000 0.000 0.234 151 R C 2.081 178.416 176.300 0.059 0.000 1.127 151 R CA 0.979 57.111 56.100 0.054 0.000 0.989 151 R CB -0.126 30.198 30.300 0.041 0.000 0.869 151 R HN 0.387 nan 8.270 nan 0.000 0.459 152 N N 0.186 118.924 118.700 0.064 0.000 2.135 152 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 152 N C 1.508 177.085 175.510 0.112 0.000 1.027 152 N CA 1.418 54.506 53.050 0.063 0.000 0.849 152 N CB -0.220 38.291 38.487 0.041 0.000 1.002 152 N HN 0.198 nan 8.380 nan 0.000 0.425 153 A N 1.318 124.211 122.820 0.122 0.000 1.877 153 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 153 A C 2.297 179.957 177.584 0.126 0.000 1.186 153 A CA 1.049 53.182 52.037 0.160 0.000 0.620 153 A CB -0.810 18.257 19.000 0.112 0.000 0.822 153 A HN 0.290 nan 8.150 nan 0.000 0.443 154 I N -1.252 119.367 120.570 0.082 0.000 2.423 154 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 154 I C 2.734 178.888 176.117 0.061 0.000 1.151 154 I CA 1.538 62.871 61.300 0.055 0.000 1.421 154 I CB -0.313 37.712 38.000 0.042 0.000 1.079 154 I HN 0.359 nan 8.210 nan 0.000 0.431 155 R N -0.205 120.347 120.500 0.087 0.000 2.080 155 R HA -0.167 4.173 4.340 -0.000 0.000 0.222 155 R C 2.539 178.921 176.300 0.137 0.000 1.107 155 R CA 1.021 57.174 56.100 0.088 0.000 0.980 155 R CB -0.287 30.058 30.300 0.076 0.000 0.879 155 R HN 0.209 nan 8.270 nan 0.000 0.439 156 Y N 1.700 122.005 120.300 0.008 0.000 2.070 156 Y HA -0.221 4.328 4.550 -0.000 0.000 0.280 156 Y C 1.904 177.807 175.900 0.005 0.000 1.148 156 Y CA 1.496 59.600 58.100 0.007 0.000 1.125 156 Y CB -0.702 37.764 38.460 0.008 0.000 0.975 156 Y HN -0.000 nan 8.280 nan 0.000 0.492 157 I N 0.288 120.798 120.570 -0.100 0.000 2.118 157 I HA -0.372 3.798 4.170 -0.000 0.000 0.241 157 I C 2.447 178.504 176.117 -0.100 0.000 1.070 157 I CA 2.003 63.186 61.300 -0.195 0.000 1.327 157 I CB -0.513 37.422 38.000 -0.108 0.000 1.034 157 I HN 0.297 nan 8.210 nan 0.000 0.405 158 E N 0.429 120.612 120.200 -0.028 0.000 2.147 158 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 158 E C 2.164 178.759 176.600 -0.009 0.000 1.005 158 E CA 1.273 57.666 56.400 -0.011 0.000 0.810 158 E CB -0.330 29.377 29.700 0.011 0.000 0.736 158 E HN 0.664 nan 8.360 nan 0.000 0.460 159 G N 0.835 109.640 108.800 0.010 0.000 2.414 159 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 159 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 159 G C 1.445 176.339 174.900 -0.010 0.000 1.188 159 G CA 0.386 45.503 45.100 0.027 0.000 0.783 159 G HN 0.073 nan 8.290 nan 0.000 0.537 160 L N 0.341 121.520 121.223 -0.074 0.000 2.081 160 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 160 L C 2.901 179.732 176.870 -0.065 0.000 1.080 160 L CA 1.650 56.431 54.840 -0.099 0.000 0.754 160 L CB -0.747 41.183 42.059 -0.215 0.000 0.893 160 L HN 0.220 nan 8.230 nan 0.000 0.433 161 Q N -0.870 118.894 119.800 -0.061 0.000 1.967 161 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 161 Q C 2.277 178.263 176.000 -0.023 0.000 0.985 161 Q CA 2.057 57.835 55.803 -0.041 0.000 0.839 161 Q CB -0.475 28.242 28.738 -0.035 0.000 0.906 161 Q HN 0.484 nan 8.270 nan 0.000 0.423 162 A N -0.343 122.468 122.820 -0.014 0.000 2.125 162 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 162 A C 1.872 179.454 177.584 -0.003 0.000 1.156 162 A CA 1.087 53.121 52.037 -0.005 0.000 0.671 162 A CB -0.516 18.485 19.000 0.002 0.000 0.794 162 A HN 0.416 nan 8.150 nan 0.000 0.459 163 L N -1.066 120.154 121.223 -0.006 0.000 2.095 163 L HA 0.177 4.517 4.340 -0.000 0.000 0.204 163 L C 0.507 177.373 176.870 -0.006 0.000 1.080 163 L CA 1.030 55.869 54.840 -0.002 0.000 0.759 163 L CB -0.319 41.741 42.059 0.001 0.000 0.914 163 L HN 0.211 nan 8.230 nan 0.000 0.439 164 L N 0.772 121.987 121.223 -0.014 0.000 2.415 164 L HA 0.197 4.537 4.340 -0.000 0.000 0.269 164 L C 0.759 177.622 176.870 -0.011 0.000 1.244 164 L CA 0.733 55.564 54.840 -0.014 0.000 1.113 164 L CB -0.623 41.422 42.059 -0.022 0.000 1.352 164 L HN 0.360 nan 8.230 nan 0.000 0.433 165 R N -0.026 120.470 120.500 -0.007 0.000 5.688 165 R HA 0.084 4.424 4.340 -0.000 0.000 0.079 165 R C -0.488 175.810 176.300 -0.003 0.000 0.720 165 R CA 0.166 56.263 56.100 -0.005 0.000 0.966 165 R CB -0.199 30.098 30.300 -0.005 0.000 1.103 165 R HN 0.452 nan 8.270 nan 0.000 0.388 166 D N 0.000 120.399 120.400 -0.002 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 40.801 40.800 0.001 0.000 0.000 166 D HN 0.000 nan 8.370 nan 0.000 0.000