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 3hug_1_E DATA FIRST_RESID 105 DATA SEQUENCE DEVNAALDRL LIADALAQLS AEHRAVIQRS YYRGWSTAQI ATDLGIAEGT DATA SEQUENCE VKSRLHYAVR ALRLTLQELG VTR 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 D HA 0.000 nan 4.640 nan 0.000 0.000 105 D C 0.000 176.301 176.300 0.002 0.000 0.000 105 D CA 0.000 54.001 54.000 0.001 0.000 0.000 105 D CB 0.000 40.800 40.800 0.001 0.000 0.000 106 E N -0.341 119.860 120.200 0.002 0.000 2.208 106 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 106 E C 1.861 178.462 176.600 0.002 0.000 0.988 106 E CA 1.680 58.081 56.400 0.002 0.000 0.828 106 E CB -0.340 29.361 29.700 0.002 0.000 0.763 106 E HN 0.217 nan 8.360 nan 0.000 0.478 107 V N 1.839 121.754 119.914 0.001 0.000 2.548 107 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 107 V C 1.981 178.075 176.094 0.000 0.000 1.055 107 V CA 1.685 63.985 62.300 0.000 0.000 1.065 107 V CB -0.381 31.442 31.823 -0.000 0.000 0.681 107 V HN 0.507 nan 8.190 nan 0.000 0.462 108 N N 0.708 119.408 118.700 0.000 0.000 2.171 108 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 108 N C 1.899 177.409 175.510 0.000 0.000 1.021 108 N CA 1.566 54.615 53.050 -0.000 0.000 0.854 108 N CB -0.403 38.084 38.487 -0.000 0.000 0.994 108 N HN 0.456 nan 8.380 nan 0.000 0.426 109 A N 0.838 123.659 122.820 0.002 0.000 1.969 109 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 109 A C 2.315 179.901 177.584 0.003 0.000 1.169 109 A CA 1.763 53.802 52.037 0.003 0.000 0.635 109 A CB -0.640 18.363 19.000 0.005 0.000 0.810 109 A HN 0.309 nan 8.150 nan 0.000 0.445 110 A N -0.436 122.385 122.820 0.002 0.000 1.873 110 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 110 A C 2.104 179.688 177.584 -0.000 0.000 1.186 110 A CA 1.653 53.691 52.037 0.001 0.000 0.616 110 A CB -0.592 18.408 19.000 0.000 0.000 0.823 110 A HN 0.691 nan 8.150 nan 0.000 0.442 111 L N 0.081 121.304 121.223 -0.001 0.000 2.056 111 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 111 L C 1.519 178.387 176.870 -0.002 0.000 1.078 111 L CA 2.437 57.276 54.840 -0.002 0.000 0.749 111 L CB -0.782 41.276 42.059 -0.002 0.000 0.901 111 L HN 0.300 nan 8.230 nan 0.000 0.433 112 D N -0.478 119.921 120.400 -0.001 0.000 2.144 112 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 112 D C 2.332 178.631 176.300 -0.000 0.000 0.984 112 D CA 1.012 55.011 54.000 -0.002 0.000 0.834 112 D CB -0.020 40.779 40.800 -0.001 0.000 0.955 112 D HN 0.368 nan 8.370 nan 0.000 0.465 113 R N -0.055 120.446 120.500 0.002 0.000 2.075 113 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 113 R C 2.504 178.803 176.300 -0.001 0.000 1.126 113 R CA 0.455 56.558 56.100 0.004 0.000 0.963 113 R CB -0.290 30.013 30.300 0.006 0.000 0.858 113 R HN 0.241 nan 8.270 nan 0.000 0.435 114 L N 0.729 121.950 121.223 -0.003 0.000 2.012 114 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 114 L C 2.451 179.318 176.870 -0.005 0.000 1.073 114 L CA 1.454 56.291 54.840 -0.005 0.000 0.748 114 L CB -0.554 41.502 42.059 -0.005 0.000 0.891 114 L HN 0.229 nan 8.230 nan 0.000 0.431 115 L N -0.486 120.735 121.223 -0.004 0.000 2.046 115 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 115 L C 2.498 179.366 176.870 -0.004 0.000 1.077 115 L CA 1.296 56.133 54.840 -0.004 0.000 0.747 115 L CB -0.392 41.665 42.059 -0.004 0.000 0.896 115 L HN 0.222 nan 8.230 nan 0.000 0.432 116 I N -0.152 120.416 120.570 -0.003 0.000 2.226 116 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 116 I C 2.829 178.948 176.117 0.002 0.000 1.100 116 I CA 1.132 62.431 61.300 -0.001 0.000 1.374 116 I CB -0.479 37.523 38.000 0.002 0.000 1.057 116 I HN 0.188 nan 8.210 nan 0.000 0.413 117 A N 0.441 123.260 122.820 -0.002 0.000 1.883 117 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 117 A C 2.095 179.675 177.584 -0.007 0.000 1.186 117 A CA 2.292 54.324 52.037 -0.010 0.000 0.624 117 A CB -0.768 18.221 19.000 -0.018 0.000 0.822 117 A HN 0.427 nan 8.150 nan 0.000 0.444 118 D N -0.025 120.372 120.400 -0.005 0.000 2.133 118 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 118 D C 2.110 178.411 176.300 0.001 0.000 0.997 118 D CA 1.761 55.759 54.000 -0.003 0.000 0.840 118 D CB -0.312 40.486 40.800 -0.003 0.000 0.947 118 D HN 0.346 nan 8.370 nan 0.000 0.452 119 A N 0.426 123.248 122.820 0.003 0.000 1.877 119 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 119 A C 2.643 180.236 177.584 0.015 0.000 1.186 119 A CA 1.184 53.225 52.037 0.006 0.000 0.620 119 A CB -0.929 18.071 19.000 0.001 0.000 0.822 119 A HN 0.366 nan 8.150 nan 0.000 0.443 120 L N -0.796 120.436 121.223 0.016 0.000 2.079 120 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 120 L C 3.014 179.897 176.870 0.022 0.000 1.081 120 L CA 1.099 55.955 54.840 0.027 0.000 0.752 120 L CB -0.406 41.669 42.059 0.026 0.000 0.896 120 L HN 0.468 nan 8.230 nan 0.000 0.433 121 A N -0.923 121.902 122.820 0.009 0.000 2.014 121 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 121 A C 2.046 179.637 177.584 0.010 0.000 1.163 121 A CA 0.999 53.039 52.037 0.005 0.000 0.652 121 A CB -0.269 18.730 19.000 -0.003 0.000 0.808 121 A HN 0.507 nan 8.150 nan 0.000 0.449 122 Q N -0.603 119.206 119.800 0.015 0.000 2.444 122 Q HA 0.133 4.472 4.340 -0.000 0.000 0.206 122 Q C -0.456 175.562 176.000 0.030 0.000 0.948 122 Q CA -0.288 55.525 55.803 0.017 0.000 0.946 122 Q CB -0.026 28.721 28.738 0.015 0.000 1.027 122 Q HN 0.357 nan 8.270 nan 0.000 0.513 123 L N 1.235 122.486 121.223 0.046 0.000 2.453 123 L HA 0.071 4.411 4.340 -0.000 0.000 0.261 123 L C 0.939 177.830 176.870 0.035 0.000 1.179 123 L CA 0.216 55.104 54.840 0.079 0.000 0.813 123 L CB 0.848 42.978 42.059 0.118 0.000 1.110 123 L HN 0.122 nan 8.230 nan 0.000 0.466 124 S N 1.107 116.798 115.700 -0.014 0.000 2.580 124 S HA 0.204 4.674 4.470 -0.000 0.000 0.266 124 S C 1.250 175.832 174.600 -0.031 0.000 1.354 124 S CA -0.006 58.142 58.200 -0.086 0.000 1.008 124 S CB 0.413 63.460 63.200 -0.256 0.000 0.898 124 S HN 0.713 nan 8.310 nan 0.000 0.555 125 A N 0.772 123.573 122.820 -0.032 0.000 1.933 125 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 125 A C 2.149 179.745 177.584 0.019 0.000 1.175 125 A CA 1.531 53.567 52.037 -0.001 0.000 0.628 125 A CB -0.944 18.053 19.000 -0.005 0.000 0.814 125 A HN 0.948 nan 8.150 nan 0.000 0.444 126 E N -1.166 119.029 120.200 -0.008 0.000 2.107 126 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 126 E C 1.830 178.516 176.600 0.143 0.000 0.982 126 E CA 1.099 57.520 56.400 0.036 0.000 0.809 126 E CB -0.258 29.437 29.700 -0.008 0.000 0.756 126 E HN 0.850 nan 8.360 nan 0.000 0.459 127 H N -0.082 119.016 119.070 0.047 0.000 2.326 127 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 127 H C 2.343 177.700 175.328 0.049 0.000 1.081 127 H CA 0.781 56.861 56.048 0.054 0.000 1.334 127 H CB 0.146 29.939 29.762 0.051 0.000 1.385 127 H HN -0.051 nan 8.280 nan 0.000 0.504 128 R N 0.926 121.528 120.500 0.170 0.000 2.096 128 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 128 R C 2.430 178.785 176.300 0.092 0.000 1.127 128 R CA 1.039 57.204 56.100 0.109 0.000 0.968 128 R CB -0.151 30.191 30.300 0.070 0.000 0.861 128 R HN 0.275 nan 8.270 nan 0.000 0.440 129 A N 0.429 123.301 122.820 0.086 0.000 1.902 129 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 129 A C 2.233 179.865 177.584 0.080 0.000 1.181 129 A CA 1.870 53.948 52.037 0.070 0.000 0.623 129 A CB -0.768 18.274 19.000 0.069 0.000 0.818 129 A HN 0.334 nan 8.150 nan 0.000 0.443 130 V N -1.896 118.082 119.914 0.106 0.000 2.379 130 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 130 V C 2.186 178.333 176.094 0.087 0.000 1.044 130 V CA 1.440 63.802 62.300 0.104 0.000 1.036 130 V CB -0.997 30.895 31.823 0.114 0.000 0.664 130 V HN 0.383 nan 8.190 nan 0.000 0.453 131 I N 1.536 122.159 120.570 0.088 0.000 2.127 131 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 131 I C 2.815 179.013 176.117 0.135 0.000 1.075 131 I CA 2.633 63.986 61.300 0.089 0.000 1.334 131 I CB -1.469 36.584 38.000 0.089 0.000 1.040 131 I HN 0.593 nan 8.210 nan 0.000 0.405 132 Q N 1.350 121.240 119.800 0.151 0.000 2.124 132 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 132 Q C 2.294 178.312 176.000 0.032 0.000 0.977 132 Q CA 1.759 57.678 55.803 0.194 0.000 0.850 132 Q CB -0.275 28.510 28.738 0.078 0.000 0.901 132 Q HN 0.350 nan 8.270 nan 0.000 0.429 133 R N 0.050 120.514 120.500 -0.059 0.000 2.062 133 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 133 R C 2.671 178.904 176.300 -0.112 0.000 1.128 133 R CA 1.523 57.482 56.100 -0.235 0.000 0.960 133 R CB -0.200 30.037 30.300 -0.106 0.000 0.855 133 R HN 0.558 nan 8.270 nan 0.000 0.432 134 S N -0.455 115.263 115.700 0.031 0.000 2.345 134 S HA -0.178 4.292 4.470 -0.000 0.000 0.219 134 S C 1.941 176.543 174.600 0.004 0.000 1.031 134 S CA 0.921 59.159 58.200 0.064 0.000 0.984 134 S CB -0.627 62.623 63.200 0.084 0.000 0.874 134 S HN 0.420 nan 8.310 nan 0.000 0.451 135 Y N 0.917 121.128 120.300 -0.147 0.000 2.262 135 Y HA 0.168 4.718 4.550 -0.000 0.000 0.295 135 Y C 1.985 177.672 175.900 -0.356 0.000 1.121 135 Y CA 0.881 58.803 58.100 -0.297 0.000 1.144 135 Y CB -0.321 37.853 38.460 -0.477 0.000 1.043 135 Y HN 0.207 nan 8.280 nan 0.000 0.528 136 Y N -0.044 120.233 120.300 -0.039 0.000 2.457 136 Y HA 0.060 4.610 4.550 -0.000 0.000 0.292 136 Y C 2.045 177.807 175.900 -0.230 0.000 1.125 136 Y CA 1.025 59.045 58.100 -0.134 0.000 1.254 136 Y CB -0.086 38.363 38.460 -0.017 0.000 1.012 136 Y HN 0.005 nan 8.280 nan 0.000 0.555 137 R N -0.740 119.641 120.500 -0.199 0.000 2.334 137 R HA 0.227 4.567 4.340 -0.000 0.000 0.212 137 R C 1.166 177.364 176.300 -0.170 0.000 0.897 137 R CA 0.534 56.429 56.100 -0.342 0.000 1.056 137 R CB 0.291 30.001 30.300 -0.982 0.000 1.046 137 R HN 0.280 nan 8.270 nan 0.000 0.513 138 G N 1.536 110.255 108.800 -0.135 0.000 2.295 138 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.287 138 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.287 138 G C -0.619 174.406 174.900 0.207 0.000 1.055 138 G CA -0.022 45.067 45.100 -0.018 0.000 0.922 138 G HN 0.175 nan 8.290 nan 0.000 0.503 139 W N 0.343 121.631 121.300 -0.021 0.000 2.381 139 W HA 0.697 5.357 4.660 -0.000 0.000 0.329 139 W C 1.016 177.533 176.519 -0.002 0.000 1.157 139 W CA -1.111 56.231 57.345 -0.005 0.000 1.240 139 W CB 1.177 30.643 29.460 0.011 0.000 1.199 139 W HN 0.439 nan 8.180 nan 0.000 0.579 140 S N 0.810 116.622 115.700 0.186 0.000 2.584 140 S HA -0.016 4.454 4.470 -0.000 0.000 0.270 140 S C 1.260 175.925 174.600 0.108 0.000 1.346 140 S CA 0.445 58.701 58.200 0.094 0.000 1.018 140 S CB 0.956 64.166 63.200 0.017 0.000 0.899 140 S HN 0.496 nan 8.310 nan 0.000 0.542 141 T N 2.526 117.125 114.554 0.075 0.000 2.788 141 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 141 T C 1.929 176.661 174.700 0.053 0.000 1.044 141 T CA 1.748 63.891 62.100 0.071 0.000 1.139 141 T CB -0.810 68.088 68.868 0.049 0.000 0.867 141 T HN 0.795 nan 8.240 nan 0.000 0.454 142 A N 0.556 123.388 122.820 0.020 0.000 1.968 142 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 142 A C 2.183 179.746 177.584 -0.036 0.000 1.169 142 A CA 1.268 53.301 52.037 -0.006 0.000 0.638 142 A CB -0.438 18.549 19.000 -0.022 0.000 0.812 142 A HN 0.577 nan 8.150 nan 0.000 0.446 143 Q N -0.560 119.199 119.800 -0.069 0.000 2.172 143 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 143 Q C 1.858 177.811 176.000 -0.079 0.000 0.964 143 Q CA 1.265 56.947 55.803 -0.202 0.000 0.855 143 Q CB -0.235 28.247 28.738 -0.427 0.000 0.918 143 Q HN 0.738 nan 8.270 nan 0.000 0.444 144 I N 0.498 121.145 120.570 0.128 0.000 2.286 144 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 144 I C 2.411 178.612 176.117 0.140 0.000 1.104 144 I CA 0.743 62.196 61.300 0.255 0.000 1.397 144 I CB -0.378 37.778 38.000 0.260 0.000 1.072 144 I HN 0.138 nan 8.210 nan 0.000 0.417 145 A N 0.546 123.414 122.820 0.081 0.000 1.892 145 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 145 A C 2.401 180.008 177.584 0.038 0.000 1.188 145 A CA 2.742 54.812 52.037 0.055 0.000 0.631 145 A CB -1.179 17.841 19.000 0.033 0.000 0.822 145 A HN 0.392 nan 8.150 nan 0.000 0.447 146 T N -0.726 113.831 114.554 0.006 0.000 2.770 146 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 146 T C 1.701 176.404 174.700 0.004 0.000 1.039 146 T CA 1.576 63.665 62.100 -0.018 0.000 1.142 146 T CB -0.421 68.403 68.868 -0.073 0.000 0.868 146 T HN 0.648 nan 8.240 nan 0.000 0.435 147 D N 0.604 121.019 120.400 0.025 0.000 2.182 147 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 147 D C 1.603 177.976 176.300 0.122 0.000 0.986 147 D CA 0.829 54.892 54.000 0.104 0.000 0.847 147 D CB -0.125 40.871 40.800 0.327 0.000 0.942 147 D HN 0.303 nan 8.370 nan 0.000 0.467 148 L N -1.420 119.871 121.223 0.113 0.000 2.693 148 L HA 0.298 4.638 4.340 -0.000 0.000 0.235 148 L C 1.335 178.244 176.870 0.065 0.000 1.127 148 L CA 0.306 55.204 54.840 0.097 0.000 0.914 148 L CB 0.291 42.415 42.059 0.108 0.000 1.193 148 L HN 0.236 nan 8.230 nan 0.000 0.502 149 G N 2.205 111.036 108.800 0.052 0.000 2.249 149 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 149 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 149 G C 0.173 175.094 174.900 0.036 0.000 1.036 149 G CA 0.905 46.027 45.100 0.036 0.000 0.824 149 G HN 0.510 nan 8.290 nan 0.000 0.504 150 I N -3.648 116.948 120.570 0.043 0.000 3.294 150 I HA 0.945 5.115 4.170 -0.000 0.000 0.311 150 I C 0.410 176.550 176.117 0.039 0.000 1.111 150 I CA -1.266 60.060 61.300 0.042 0.000 0.976 150 I CB 1.786 39.818 38.000 0.053 0.000 1.260 150 I HN 0.412 nan 8.210 nan 0.000 0.474 151 A N 1.125 123.968 122.820 0.038 0.000 2.304 151 A HA 0.283 4.603 4.320 -0.000 0.000 0.271 151 A C 0.865 178.472 177.584 0.039 0.000 1.091 151 A CA -0.311 51.746 52.037 0.033 0.000 0.812 151 A CB 0.678 19.695 19.000 0.029 0.000 1.056 151 A HN 0.928 nan 8.150 nan 0.000 0.489 152 E N 1.452 121.670 120.200 0.031 0.000 2.107 152 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 152 E C 1.988 178.610 176.600 0.036 0.000 0.982 152 E CA 1.050 57.470 56.400 0.033 0.000 0.809 152 E CB -0.156 29.558 29.700 0.022 0.000 0.756 152 E HN 0.922 nan 8.360 nan 0.000 0.459 153 G N 0.273 109.091 108.800 0.030 0.000 2.469 153 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 153 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 153 G C 1.571 176.499 174.900 0.047 0.000 1.136 153 G CA 1.459 46.578 45.100 0.031 0.000 0.759 153 G HN 0.245 nan 8.290 nan 0.000 0.562 154 T N 0.524 115.112 114.554 0.057 0.000 2.942 154 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 154 T C 2.538 177.294 174.700 0.093 0.000 1.062 154 T CA 0.811 62.958 62.100 0.078 0.000 1.139 154 T CB -0.025 68.886 68.868 0.071 0.000 0.883 154 T HN 0.086 nan 8.240 nan 0.000 0.468 155 V N 1.694 121.657 119.914 0.081 0.000 2.343 155 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 155 V C 2.444 178.588 176.094 0.084 0.000 1.051 155 V CA 1.579 63.933 62.300 0.090 0.000 1.036 155 V CB -0.502 31.372 31.823 0.085 0.000 0.654 155 V HN 0.464 nan 8.190 nan 0.000 0.451 156 K N -0.053 120.386 120.400 0.065 0.000 1.985 156 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 156 K C 2.524 179.159 176.600 0.058 0.000 1.047 156 K CA 1.740 58.055 56.287 0.047 0.000 0.932 156 K CB -0.488 32.025 32.500 0.020 0.000 0.716 156 K HN 0.309 nan 8.250 nan 0.000 0.439 157 S N 0.767 116.513 115.700 0.076 0.000 2.380 157 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 157 S C 1.914 176.665 174.600 0.253 0.000 1.050 157 S CA 1.580 59.872 58.200 0.152 0.000 1.100 157 S CB -0.250 63.075 63.200 0.209 0.000 0.984 157 S HN 0.269 nan 8.310 nan 0.000 0.434 158 R N 0.280 120.918 120.500 0.229 0.000 2.091 158 R HA -0.036 4.304 4.340 -0.000 0.000 0.238 158 R C 2.385 178.749 176.300 0.106 0.000 1.136 158 R CA 1.240 57.489 56.100 0.249 0.000 0.959 158 R CB -0.545 29.894 30.300 0.231 0.000 0.856 158 R HN 0.373 nan 8.270 nan 0.000 0.437 159 L N -0.404 120.862 121.223 0.072 0.000 2.046 159 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 159 L C 2.775 179.611 176.870 -0.057 0.000 1.077 159 L CA 1.391 56.235 54.840 0.006 0.000 0.747 159 L CB -0.728 41.348 42.059 0.029 0.000 0.896 159 L HN 0.380 nan 8.230 nan 0.000 0.432 160 H N -0.381 118.596 119.070 -0.156 0.000 2.265 160 H HA -0.271 4.285 4.556 -0.000 0.000 0.293 160 H C 2.258 177.362 175.328 -0.373 0.000 1.089 160 H CA 2.644 58.513 56.048 -0.297 0.000 1.244 160 H CB -0.157 29.339 29.762 -0.443 0.000 1.355 160 H HN 0.287 nan 8.280 nan 0.000 0.485 161 Y N 0.230 120.440 120.300 -0.151 0.000 2.263 161 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 161 Y C 2.986 178.561 175.900 -0.542 0.000 1.130 161 Y CA 0.884 58.817 58.100 -0.278 0.000 1.179 161 Y CB -0.628 37.814 38.460 -0.030 0.000 0.998 161 Y HN 0.331 nan 8.280 nan 0.000 0.532 162 A N -0.256 122.189 122.820 -0.626 0.000 1.883 162 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 162 A C 2.401 179.815 177.584 -0.283 0.000 1.186 162 A CA 2.127 53.742 52.037 -0.703 0.000 0.624 162 A CB -1.204 17.570 19.000 -0.376 0.000 0.822 162 A HN 0.239 nan 8.150 nan 0.000 0.444 163 V N 0.018 119.797 119.914 -0.225 0.000 2.358 163 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 163 V C 2.665 178.659 176.094 -0.166 0.000 1.047 163 V CA 1.987 64.188 62.300 -0.165 0.000 1.035 163 V CB -0.761 30.973 31.823 -0.149 0.000 0.658 163 V HN 0.486 nan 8.190 nan 0.000 0.452 164 R N 0.001 120.365 120.500 -0.228 0.000 2.096 164 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 164 R C 2.392 178.638 176.300 -0.091 0.000 1.127 164 R CA 1.477 57.466 56.100 -0.184 0.000 0.968 164 R CB -0.594 29.543 30.300 -0.272 0.000 0.861 164 R HN 0.542 nan 8.270 nan 0.000 0.440 165 A N 1.405 124.182 122.820 -0.071 0.000 1.898 165 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 165 A C 2.188 179.771 177.584 -0.000 0.000 1.181 165 A CA 0.824 52.867 52.037 0.009 0.000 0.620 165 A CB -0.538 18.522 19.000 0.100 0.000 0.819 165 A HN 0.232 nan 8.150 nan 0.000 0.442 166 L N -0.838 120.369 121.223 -0.027 0.000 2.012 166 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 166 L C 2.818 179.670 176.870 -0.029 0.000 1.073 166 L CA 2.003 56.831 54.840 -0.021 0.000 0.748 166 L CB -0.399 41.635 42.059 -0.042 0.000 0.891 166 L HN 0.504 nan 8.230 nan 0.000 0.431 167 R N -0.521 119.951 120.500 -0.047 0.000 2.073 167 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 167 R C 2.281 178.564 176.300 -0.028 0.000 1.134 167 R CA 1.369 57.442 56.100 -0.045 0.000 0.952 167 R CB -0.233 30.031 30.300 -0.059 0.000 0.850 167 R HN 0.228 nan 8.270 nan 0.000 0.433 168 L N 0.664 121.874 121.223 -0.022 0.000 2.013 168 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 168 L C 2.212 179.079 176.870 -0.005 0.000 1.073 168 L CA 2.084 56.919 54.840 -0.009 0.000 0.753 168 L CB -1.070 40.990 42.059 0.001 0.000 0.890 168 L HN 0.243 nan 8.230 nan 0.000 0.432 169 T N -0.637 113.917 114.554 -0.001 0.000 2.684 169 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 169 T C 1.885 176.582 174.700 -0.005 0.000 1.036 169 T CA 1.133 63.233 62.100 0.001 0.000 1.148 169 T CB -0.296 68.575 68.868 0.006 0.000 0.863 169 T HN 0.064 nan 8.240 nan 0.000 0.436 170 L N 1.315 122.532 121.223 -0.011 0.000 2.042 170 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 170 L C 2.588 179.450 176.870 -0.013 0.000 1.076 170 L CA 1.613 56.444 54.840 -0.015 0.000 0.749 170 L CB -1.336 40.709 42.059 -0.024 0.000 0.893 170 L HN 0.361 nan 8.230 nan 0.000 0.432 171 Q N -0.890 118.902 119.800 -0.014 0.000 2.030 171 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 171 Q C 2.187 178.183 176.000 -0.007 0.000 0.986 171 Q CA 1.903 57.699 55.803 -0.011 0.000 0.843 171 Q CB -0.228 28.503 28.738 -0.011 0.000 0.904 171 Q HN 0.530 nan 8.270 nan 0.000 0.420 172 E N 0.196 120.393 120.200 -0.005 0.000 2.118 172 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 172 E C 1.568 178.166 176.600 -0.003 0.000 0.992 172 E CA 0.719 57.118 56.400 -0.003 0.000 0.804 172 E CB 0.101 29.800 29.700 -0.000 0.000 0.741 172 E HN 0.151 nan 8.360 nan 0.000 0.458 173 L N -0.268 120.953 121.223 -0.004 0.000 2.465 173 L HA 0.078 4.418 4.340 -0.000 0.000 0.224 173 L C 1.689 178.556 176.870 -0.005 0.000 1.145 173 L CA 1.711 56.549 54.840 -0.004 0.000 0.834 173 L CB -0.399 41.657 42.059 -0.005 0.000 0.944 173 L HN 0.430 nan 8.230 nan 0.000 0.451 174 G N -2.108 106.689 108.800 -0.006 0.000 2.141 174 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 174 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 174 G C 0.998 175.893 174.900 -0.007 0.000 0.982 174 G CA 0.390 45.487 45.100 -0.006 0.000 0.662 174 G HN 0.180 nan 8.290 nan 0.000 0.527 175 V N -0.380 119.528 119.914 -0.009 0.000 2.446 175 V HA 0.238 4.358 4.120 -0.000 0.000 0.244 175 V C 1.571 177.657 176.094 -0.013 0.000 1.039 175 V CA 2.357 64.650 62.300 -0.011 0.000 1.045 175 V CB 0.621 32.436 31.823 -0.012 0.000 0.681 175 V HN 0.595 nan 8.190 nan 0.000 0.459 176 T N -1.035 113.510 114.554 -0.015 0.000 2.907 176 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 176 T C -0.104 174.588 174.700 -0.014 0.000 1.043 176 T CA -0.615 61.475 62.100 -0.017 0.000 1.003 176 T CB 1.732 70.586 68.868 -0.023 0.000 1.084 176 T HN 0.263 nan 8.240 nan 0.000 0.483 177 R N 0.000 120.492 120.500 -0.013 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 177 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535