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_O 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 0.001 0.000 0.000 105 D CA 0.000 54.001 54.000 0.001 0.000 0.000 105 D CB 0.000 40.801 40.800 0.001 0.000 0.000 106 E N 1.607 121.808 120.200 0.002 0.000 3.303 106 E HA 0.372 4.722 4.350 0.000 0.000 0.215 106 E C -0.077 176.525 176.600 0.002 0.000 1.181 106 E CA -0.453 55.948 56.400 0.002 0.000 0.998 106 E CB 1.134 30.835 29.700 0.003 0.000 1.312 106 E HN 0.076 nan 8.360 nan 0.000 0.412 107 V N 3.228 123.142 119.914 0.002 0.000 3.633 107 V HA 0.073 4.193 4.120 0.000 0.000 0.283 107 V C 0.366 176.460 176.094 0.001 0.000 1.305 107 V CA 0.648 62.948 62.300 0.001 0.000 1.153 107 V CB -0.428 31.395 31.823 0.001 0.000 0.950 107 V HN 0.445 nan 8.190 nan 0.000 0.432 108 N N 1.722 120.423 118.700 0.001 0.000 2.270 108 N HA 0.013 4.753 4.740 0.000 0.000 0.181 108 N C 1.879 177.390 175.510 0.002 0.000 1.016 108 N CA 1.431 54.481 53.050 0.001 0.000 0.870 108 N CB -0.472 38.016 38.487 0.001 0.000 0.979 108 N HN 0.540 nan 8.380 nan 0.000 0.431 109 A N 0.643 123.465 122.820 0.003 0.000 2.019 109 A HA 0.093 4.413 4.320 0.000 0.000 0.219 109 A C 2.255 179.842 177.584 0.005 0.000 1.164 109 A CA 1.624 53.664 52.037 0.005 0.000 0.644 109 A CB -0.653 18.352 19.000 0.007 0.000 0.805 109 A HN 0.312 nan 8.150 nan 0.000 0.449 110 A N -0.484 122.338 122.820 0.003 0.000 1.854 110 A HA 0.059 4.379 4.320 0.000 0.000 0.214 110 A C 2.062 179.647 177.584 0.001 0.000 1.192 110 A CA 1.572 53.611 52.037 0.002 0.000 0.611 110 A CB -0.633 18.368 19.000 0.001 0.000 0.832 110 A HN 0.512 nan 8.150 nan 0.000 0.442 111 L N 0.370 121.593 121.223 0.001 0.000 2.017 111 L HA -0.175 4.165 4.340 0.000 0.000 0.208 111 L C 1.753 178.623 176.870 -0.000 0.000 1.073 111 L CA 2.471 57.311 54.840 -0.000 0.000 0.745 111 L CB -1.043 41.015 42.059 -0.001 0.000 0.894 111 L HN 0.364 nan 8.230 nan 0.000 0.432 112 D N -0.548 119.852 120.400 0.001 0.000 2.133 112 D HA -0.219 4.421 4.640 0.000 0.000 0.192 112 D C 2.308 178.610 176.300 0.003 0.000 1.001 112 D CA 1.503 55.504 54.000 0.001 0.000 0.844 112 D CB -0.075 40.727 40.800 0.002 0.000 0.944 112 D HN 0.361 nan 8.370 nan 0.000 0.447 113 R N -0.118 120.385 120.500 0.005 0.000 2.081 113 R HA -0.066 4.274 4.340 0.000 0.000 0.235 113 R C 2.273 178.575 176.300 0.002 0.000 1.131 113 R CA 0.560 56.665 56.100 0.008 0.000 0.960 113 R CB -0.266 30.040 30.300 0.009 0.000 0.856 113 R HN 0.207 nan 8.270 nan 0.000 0.436 114 L N 0.812 122.035 121.223 -0.001 0.000 2.072 114 L HA -0.088 4.252 4.340 0.000 0.000 0.205 114 L C 2.329 179.197 176.870 -0.004 0.000 1.079 114 L CA 1.472 56.310 54.840 -0.004 0.000 0.752 114 L CB -0.723 41.334 42.059 -0.004 0.000 0.906 114 L HN 0.269 nan 8.230 nan 0.000 0.436 115 L N -0.623 120.598 121.223 -0.002 0.000 2.042 115 L HA -0.266 4.074 4.340 0.000 0.000 0.210 115 L C 2.534 179.403 176.870 -0.002 0.000 1.076 115 L CA 1.333 56.171 54.840 -0.003 0.000 0.749 115 L CB -0.387 41.671 42.059 -0.003 0.000 0.893 115 L HN 0.209 nan 8.230 nan 0.000 0.432 116 I N -0.211 120.359 120.570 -0.001 0.000 2.315 116 I HA -0.248 3.922 4.170 0.000 0.000 0.248 116 I C 2.760 178.879 176.117 0.004 0.000 1.117 116 I CA 1.080 62.381 61.300 0.002 0.000 1.404 116 I CB -0.398 37.606 38.000 0.007 0.000 1.071 116 I HN 0.198 nan 8.210 nan 0.000 0.419 117 A N 0.231 123.050 122.820 -0.001 0.000 1.929 117 A HA -0.241 4.079 4.320 0.000 0.000 0.216 117 A C 2.045 179.624 177.584 -0.009 0.000 1.176 117 A CA 1.796 53.827 52.037 -0.010 0.000 0.628 117 A CB -0.524 18.465 19.000 -0.019 0.000 0.816 117 A HN 0.387 nan 8.150 nan 0.000 0.444 118 D N 0.455 120.851 120.400 -0.006 0.000 2.103 118 D HA -0.149 4.491 4.640 0.000 0.000 0.190 118 D C 2.152 178.451 176.300 -0.000 0.000 0.997 118 D CA 1.910 55.908 54.000 -0.004 0.000 0.833 118 D CB -0.377 40.421 40.800 -0.004 0.000 0.961 118 D HN 0.307 nan 8.370 nan 0.000 0.447 119 A N 0.488 123.308 122.820 0.001 0.000 1.903 119 A HA -0.189 4.131 4.320 0.000 0.000 0.219 119 A C 2.671 180.263 177.584 0.013 0.000 1.191 119 A CA 1.811 53.851 52.037 0.005 0.000 0.638 119 A CB -1.076 17.924 19.000 0.001 0.000 0.823 119 A HN 0.401 nan 8.150 nan 0.000 0.451 120 L N -0.948 120.282 121.223 0.013 0.000 2.131 120 L HA -0.160 4.180 4.340 0.000 0.000 0.210 120 L C 2.994 179.873 176.870 0.015 0.000 1.092 120 L CA 0.924 55.777 54.840 0.022 0.000 0.759 120 L CB -0.427 41.645 42.059 0.021 0.000 0.903 120 L HN 0.444 nan 8.230 nan 0.000 0.435 121 A N -0.573 122.249 122.820 0.003 0.000 1.930 121 A HA -0.195 4.125 4.320 0.000 0.000 0.217 121 A C 2.193 179.781 177.584 0.005 0.000 1.175 121 A CA 1.159 53.195 52.037 -0.001 0.000 0.627 121 A CB -0.323 18.672 19.000 -0.008 0.000 0.815 121 A HN 0.482 nan 8.150 nan 0.000 0.443 122 Q N -0.779 119.027 119.800 0.010 0.000 2.436 122 Q HA 0.052 4.392 4.340 0.000 0.000 0.209 122 Q C -0.190 175.825 176.000 0.024 0.000 0.965 122 Q CA -0.164 55.647 55.803 0.013 0.000 0.910 122 Q CB -0.204 28.542 28.738 0.012 0.000 0.980 122 Q HN 0.393 nan 8.270 nan 0.000 0.491 123 L N 1.246 122.494 121.223 0.041 0.000 2.473 123 L HA -0.001 4.339 4.340 0.000 0.000 0.268 123 L C 0.888 177.775 176.870 0.028 0.000 1.215 123 L CA 0.383 55.267 54.840 0.074 0.000 0.823 123 L CB 0.577 42.703 42.059 0.111 0.000 1.099 123 L HN 0.117 nan 8.230 nan 0.000 0.483 124 S N 0.931 116.619 115.700 -0.020 0.000 2.596 124 S HA 0.304 4.774 4.470 0.000 0.000 0.260 124 S C 1.172 175.746 174.600 -0.043 0.000 1.336 124 S CA -0.089 58.052 58.200 -0.098 0.000 0.993 124 S CB 0.545 63.575 63.200 -0.283 0.000 0.923 124 S HN 0.717 nan 8.310 nan 0.000 0.567 125 A N 0.792 123.585 122.820 -0.045 0.000 1.902 125 A HA -0.064 4.256 4.320 0.000 0.000 0.217 125 A C 2.157 179.746 177.584 0.008 0.000 1.181 125 A CA 1.456 53.486 52.037 -0.011 0.000 0.623 125 A CB -1.021 17.971 19.000 -0.014 0.000 0.818 125 A HN 0.945 nan 8.150 nan 0.000 0.443 126 E N -0.925 119.263 120.200 -0.020 0.000 2.077 126 E HA -0.210 4.140 4.350 0.000 0.000 0.193 126 E C 1.848 178.531 176.600 0.138 0.000 0.989 126 E CA 1.369 57.787 56.400 0.030 0.000 0.800 126 E CB -0.335 29.362 29.700 -0.006 0.000 0.746 126 E HN 0.852 nan 8.360 nan 0.000 0.452 127 H N -0.083 119.012 119.070 0.041 0.000 2.357 127 H HA -0.019 4.537 4.556 0.000 0.000 0.301 127 H C 2.379 177.733 175.328 0.043 0.000 1.082 127 H CA 0.760 56.837 56.048 0.048 0.000 1.342 127 H CB 0.130 29.918 29.762 0.044 0.000 1.389 127 H HN -0.042 nan 8.280 nan 0.000 0.511 128 R N 0.911 121.508 120.500 0.162 0.000 2.096 128 R HA -0.106 4.234 4.340 0.000 0.000 0.235 128 R C 2.421 178.770 176.300 0.081 0.000 1.127 128 R CA 1.002 57.162 56.100 0.099 0.000 0.968 128 R CB -0.123 30.213 30.300 0.059 0.000 0.861 128 R HN 0.269 nan 8.270 nan 0.000 0.440 129 A N 0.388 123.253 122.820 0.075 0.000 1.902 129 A HA -0.143 4.177 4.320 0.000 0.000 0.217 129 A C 2.206 179.828 177.584 0.063 0.000 1.181 129 A CA 1.828 53.897 52.037 0.054 0.000 0.623 129 A CB -0.704 18.331 19.000 0.057 0.000 0.818 129 A HN 0.327 nan 8.150 nan 0.000 0.443 130 V N -2.156 117.815 119.914 0.096 0.000 2.591 130 V HA -0.105 4.015 4.120 0.000 0.000 0.249 130 V C 2.211 178.354 176.094 0.082 0.000 1.053 130 V CA 1.581 63.939 62.300 0.097 0.000 1.068 130 V CB -0.860 31.030 31.823 0.112 0.000 0.689 130 V HN 0.471 nan 8.190 nan 0.000 0.462 131 I N 0.176 120.797 120.570 0.085 0.000 2.252 131 I HA -0.234 3.936 4.170 0.000 0.000 0.245 131 I C 2.908 179.114 176.117 0.147 0.000 1.102 131 I CA 2.167 63.520 61.300 0.089 0.000 1.385 131 I CB -0.396 37.653 38.000 0.080 0.000 1.064 131 I HN 0.391 nan 8.210 nan 0.000 0.414 132 Q N 0.968 120.862 119.800 0.156 0.000 2.061 132 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 132 Q C 2.393 178.397 176.000 0.007 0.000 0.984 132 Q CA 1.817 57.726 55.803 0.176 0.000 0.846 132 Q CB 0.036 28.796 28.738 0.037 0.000 0.902 132 Q HN 0.331 nan 8.270 nan 0.000 0.421 133 R N -0.189 120.247 120.500 -0.107 0.000 2.081 133 R HA -0.122 4.218 4.340 0.000 0.000 0.235 133 R C 2.663 178.893 176.300 -0.116 0.000 1.131 133 R CA 1.775 57.691 56.100 -0.306 0.000 0.960 133 R CB -0.109 30.110 30.300 -0.136 0.000 0.856 133 R HN 0.389 nan 8.270 nan 0.000 0.436 134 S N -0.826 114.896 115.700 0.036 0.000 2.335 134 S HA -0.160 4.310 4.470 0.000 0.000 0.217 134 S C 1.977 176.602 174.600 0.041 0.000 1.032 134 S CA 0.883 59.133 58.200 0.084 0.000 0.985 134 S CB -0.758 62.499 63.200 0.094 0.000 0.896 134 S HN 0.400 nan 8.310 nan 0.000 0.445 135 Y N 0.970 121.193 120.300 -0.128 0.000 2.231 135 Y HA 0.124 4.674 4.550 0.000 0.000 0.294 135 Y C 2.115 177.828 175.900 -0.311 0.000 1.120 135 Y CA 1.038 58.974 58.100 -0.274 0.000 1.141 135 Y CB -0.412 37.759 38.460 -0.482 0.000 1.022 135 Y HN 0.229 nan 8.280 nan 0.000 0.523 136 Y N -0.164 120.140 120.300 0.008 0.000 2.314 136 Y HA 0.040 4.590 4.550 0.000 0.000 0.294 136 Y C 2.098 177.894 175.900 -0.172 0.000 1.119 136 Y CA 1.261 59.309 58.100 -0.085 0.000 1.179 136 Y CB -0.152 38.306 38.460 -0.003 0.000 1.025 136 Y HN -0.052 nan 8.280 nan 0.000 0.541 137 R N -0.420 120.008 120.500 -0.120 0.000 2.334 137 R HA 0.201 4.541 4.340 0.000 0.000 0.216 137 R C 1.310 177.562 176.300 -0.079 0.000 0.905 137 R CA 0.544 56.498 56.100 -0.244 0.000 1.064 137 R CB 0.044 29.859 30.300 -0.808 0.000 1.046 137 R HN 0.364 nan 8.270 nan 0.000 0.508 138 G N 1.326 110.090 108.800 -0.060 0.000 2.258 138 G HA2 -0.238 3.722 3.960 0.000 0.000 0.274 138 G HA3 -0.238 3.722 3.960 0.000 0.000 0.274 138 G C -0.362 174.673 174.900 0.224 0.000 1.021 138 G CA 0.111 45.227 45.100 0.028 0.000 0.798 138 G HN 0.228 nan 8.290 nan 0.000 0.507 139 W N 1.009 122.305 121.300 -0.006 0.000 2.150 139 W HA 0.587 5.247 4.660 0.000 0.000 0.341 139 W C 1.248 177.770 176.519 0.005 0.000 1.276 139 W CA -0.679 56.669 57.345 0.005 0.000 1.238 139 W CB 0.593 30.065 29.460 0.020 0.000 1.128 139 W HN 0.515 nan 8.180 nan 0.000 0.581 140 S N -0.018 115.790 115.700 0.180 0.000 2.645 140 S HA 0.155 4.625 4.470 0.000 0.000 0.266 140 S C 0.986 175.648 174.600 0.104 0.000 1.258 140 S CA 0.007 58.264 58.200 0.095 0.000 0.990 140 S CB 1.293 64.507 63.200 0.024 0.000 0.967 140 S HN 0.461 nan 8.310 nan 0.000 0.556 141 T N 0.892 115.489 114.554 0.071 0.000 2.708 141 T HA -0.035 4.315 4.350 0.000 0.000 0.266 141 T C 2.023 176.754 174.700 0.051 0.000 1.037 141 T CA 1.704 63.846 62.100 0.069 0.000 1.146 141 T CB -1.017 67.879 68.868 0.048 0.000 0.865 141 T HN 0.810 nan 8.240 nan 0.000 0.435 142 A N 0.740 123.571 122.820 0.018 0.000 1.969 142 A HA -0.099 4.221 4.320 0.000 0.000 0.218 142 A C 2.200 179.764 177.584 -0.035 0.000 1.169 142 A CA 1.431 53.465 52.037 -0.006 0.000 0.635 142 A CB -0.492 18.495 19.000 -0.021 0.000 0.810 142 A HN 0.614 nan 8.150 nan 0.000 0.445 143 Q N -0.528 119.232 119.800 -0.067 0.000 2.119 143 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 143 Q C 1.958 177.906 176.000 -0.086 0.000 0.972 143 Q CA 1.397 57.084 55.803 -0.192 0.000 0.847 143 Q CB -0.283 28.221 28.738 -0.390 0.000 0.903 143 Q HN 0.740 nan 8.270 nan 0.000 0.433 144 I N 0.696 121.332 120.570 0.111 0.000 2.252 144 I HA -0.242 3.928 4.170 0.000 0.000 0.245 144 I C 2.449 178.652 176.117 0.142 0.000 1.102 144 I CA 0.816 62.267 61.300 0.250 0.000 1.385 144 I CB -0.422 37.737 38.000 0.264 0.000 1.064 144 I HN 0.142 nan 8.210 nan 0.000 0.414 145 A N 0.392 123.261 122.820 0.082 0.000 1.908 145 A HA -0.234 4.086 4.320 0.000 0.000 0.218 145 A C 2.394 180.002 177.584 0.040 0.000 1.181 145 A CA 2.602 54.673 52.037 0.058 0.000 0.627 145 A CB -1.098 17.924 19.000 0.036 0.000 0.818 145 A HN 0.378 nan 8.150 nan 0.000 0.445 146 T N -0.360 114.199 114.554 0.008 0.000 2.701 146 T HA -0.140 4.210 4.350 0.000 0.000 0.263 146 T C 1.748 176.455 174.700 0.011 0.000 1.040 146 T CA 1.367 63.458 62.100 -0.016 0.000 1.147 146 T CB -0.389 68.435 68.868 -0.074 0.000 0.865 146 T HN 0.657 nan 8.240 nan 0.000 0.426 147 D N 0.464 120.885 120.400 0.035 0.000 2.351 147 D HA -0.056 4.584 4.640 0.000 0.000 0.216 147 D C 1.551 177.929 176.300 0.131 0.000 0.968 147 D CA 0.764 54.835 54.000 0.118 0.000 0.899 147 D CB 0.074 41.070 40.800 0.326 0.000 0.907 147 D HN 0.372 nan 8.370 nan 0.000 0.514 148 L N -1.424 119.863 121.223 0.107 0.000 2.840 148 L HA 0.248 4.588 4.340 0.000 0.000 0.249 148 L C 1.436 178.344 176.870 0.063 0.000 1.119 148 L CA 0.409 55.305 54.840 0.093 0.000 0.930 148 L CB 0.695 42.817 42.059 0.105 0.000 1.295 148 L HN 0.076 nan 8.230 nan 0.000 0.534 149 G N 2.289 111.120 108.800 0.051 0.000 2.160 149 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 149 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 149 G C 0.121 175.043 174.900 0.036 0.000 1.022 149 G CA 0.605 45.727 45.100 0.037 0.000 0.741 149 G HN 0.437 nan 8.290 nan 0.000 0.508 150 I N -2.980 117.616 120.570 0.044 0.000 2.957 150 I HA 0.909 5.079 4.170 0.000 0.000 0.310 150 I C 0.603 176.743 176.117 0.039 0.000 1.063 150 I CA -1.181 60.145 61.300 0.043 0.000 1.033 150 I CB 1.863 39.895 38.000 0.054 0.000 1.230 150 I HN 0.450 nan 8.210 nan 0.000 0.447 151 A N 2.031 124.873 122.820 0.036 0.000 2.466 151 A HA 0.066 4.386 4.320 0.000 0.000 0.238 151 A C 1.197 178.803 177.584 0.037 0.000 1.074 151 A CA 0.355 52.410 52.037 0.031 0.000 0.774 151 A CB 0.163 19.180 19.000 0.028 0.000 1.015 151 A HN 0.993 nan 8.150 nan 0.000 0.498 152 E N 1.796 122.014 120.200 0.030 0.000 2.118 152 E HA -0.147 4.203 4.350 0.000 0.000 0.195 152 E C 1.779 178.400 176.600 0.035 0.000 0.992 152 E CA 1.631 58.051 56.400 0.032 0.000 0.804 152 E CB -0.439 29.274 29.700 0.021 0.000 0.741 152 E HN 0.830 nan 8.360 nan 0.000 0.458 153 G N -0.610 108.208 108.800 0.030 0.000 2.462 153 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 153 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 153 G C 1.543 176.469 174.900 0.043 0.000 1.121 153 G CA 1.277 46.394 45.100 0.028 0.000 0.758 153 G HN 0.303 nan 8.290 nan 0.000 0.559 154 T N 0.284 114.871 114.554 0.055 0.000 3.035 154 T HA 0.032 4.382 4.350 0.000 0.000 0.259 154 T C 2.517 177.272 174.700 0.092 0.000 1.078 154 T CA 0.571 62.717 62.100 0.077 0.000 1.132 154 T CB 0.105 69.016 68.868 0.072 0.000 0.900 154 T HN 0.067 nan 8.240 nan 0.000 0.480 155 V N 1.819 121.781 119.914 0.080 0.000 2.407 155 V HA -0.197 3.923 4.120 0.000 0.000 0.248 155 V C 2.433 178.578 176.094 0.084 0.000 1.055 155 V CA 1.607 63.961 62.300 0.090 0.000 1.049 155 V CB -0.454 31.421 31.823 0.086 0.000 0.662 155 V HN 0.469 nan 8.190 nan 0.000 0.455 156 K N 0.173 120.611 120.400 0.063 0.000 2.002 156 K HA -0.137 4.183 4.320 0.000 0.000 0.209 156 K C 2.408 179.038 176.600 0.050 0.000 1.048 156 K CA 1.790 58.103 56.287 0.045 0.000 0.930 156 K CB -0.417 32.094 32.500 0.018 0.000 0.714 156 K HN 0.443 nan 8.250 nan 0.000 0.438 157 S N 1.151 116.890 115.700 0.065 0.000 2.365 157 S HA -0.225 4.245 4.470 0.000 0.000 0.225 157 S C 1.982 176.712 174.600 0.217 0.000 1.039 157 S CA 1.461 59.725 58.200 0.107 0.000 1.033 157 S CB -0.326 63.007 63.200 0.223 0.000 0.887 157 S HN 0.295 nan 8.310 nan 0.000 0.447 158 R N 0.741 121.376 120.500 0.225 0.000 2.081 158 R HA 0.037 4.377 4.340 0.000 0.000 0.235 158 R C 2.308 178.689 176.300 0.136 0.000 1.131 158 R CA 0.959 57.212 56.100 0.255 0.000 0.960 158 R CB -0.358 30.069 30.300 0.212 0.000 0.856 158 R HN 0.365 nan 8.270 nan 0.000 0.436 159 L N -0.264 121.010 121.223 0.085 0.000 2.012 159 L HA -0.272 4.068 4.340 0.000 0.000 0.210 159 L C 2.749 179.595 176.870 -0.039 0.000 1.073 159 L CA 1.699 56.552 54.840 0.022 0.000 0.748 159 L CB -0.836 41.245 42.059 0.037 0.000 0.891 159 L HN 0.463 nan 8.230 nan 0.000 0.431 160 H N -0.386 118.594 119.070 -0.151 0.000 2.289 160 H HA -0.275 4.281 4.556 0.000 0.000 0.294 160 H C 2.269 177.400 175.328 -0.328 0.000 1.095 160 H CA 2.643 58.524 56.048 -0.279 0.000 1.256 160 H CB -0.197 29.311 29.762 -0.424 0.000 1.359 160 H HN 0.282 nan 8.280 nan 0.000 0.487 161 Y N 0.309 120.545 120.300 -0.107 0.000 2.263 161 Y HA -0.037 4.513 4.550 0.000 0.000 0.292 161 Y C 3.031 178.614 175.900 -0.527 0.000 1.130 161 Y CA 0.968 58.924 58.100 -0.240 0.000 1.179 161 Y CB -0.738 37.703 38.460 -0.032 0.000 0.998 161 Y HN 0.334 nan 8.280 nan 0.000 0.532 162 A N -0.194 122.289 122.820 -0.562 0.000 1.877 162 A HA -0.157 4.163 4.320 0.000 0.000 0.216 162 A C 2.381 179.798 177.584 -0.278 0.000 1.186 162 A CA 2.161 53.809 52.037 -0.649 0.000 0.620 162 A CB -1.211 17.602 19.000 -0.311 0.000 0.822 162 A HN 0.239 nan 8.150 nan 0.000 0.443 163 V N -0.166 119.617 119.914 -0.218 0.000 2.427 163 V HA -0.235 3.885 4.120 0.000 0.000 0.248 163 V C 2.608 178.599 176.094 -0.173 0.000 1.051 163 V CA 2.152 64.350 62.300 -0.169 0.000 1.048 163 V CB -0.838 30.892 31.823 -0.155 0.000 0.666 163 V HN 0.506 nan 8.190 nan 0.000 0.456 164 R N 0.138 120.497 120.500 -0.234 0.000 2.092 164 R HA -0.060 4.280 4.340 0.000 0.000 0.231 164 R C 2.466 178.708 176.300 -0.097 0.000 1.119 164 R CA 1.364 57.349 56.100 -0.191 0.000 0.970 164 R CB -0.555 29.576 30.300 -0.282 0.000 0.864 164 R HN 0.529 nan 8.270 nan 0.000 0.440 165 A N 1.418 124.191 122.820 -0.080 0.000 1.877 165 A HA -0.157 4.163 4.320 0.000 0.000 0.216 165 A C 2.135 179.715 177.584 -0.006 0.000 1.186 165 A CA 1.018 53.054 52.037 -0.001 0.000 0.620 165 A CB -0.634 18.417 19.000 0.086 0.000 0.822 165 A HN 0.277 nan 8.150 nan 0.000 0.443 166 L N -0.875 120.329 121.223 -0.031 0.000 2.013 166 L HA -0.244 4.096 4.340 0.000 0.000 0.212 166 L C 2.828 179.679 176.870 -0.033 0.000 1.073 166 L CA 2.147 56.972 54.840 -0.024 0.000 0.753 166 L CB -0.377 41.656 42.059 -0.044 0.000 0.890 166 L HN 0.508 nan 8.230 nan 0.000 0.432 167 R N -0.618 119.851 120.500 -0.053 0.000 2.091 167 R HA -0.234 4.106 4.340 0.000 0.000 0.238 167 R C 2.259 178.540 176.300 -0.031 0.000 1.136 167 R CA 1.538 57.609 56.100 -0.049 0.000 0.959 167 R CB -0.221 30.041 30.300 -0.064 0.000 0.856 167 R HN 0.243 nan 8.270 nan 0.000 0.437 168 L N 0.325 121.534 121.223 -0.024 0.000 2.012 168 L HA -0.167 4.173 4.340 0.000 0.000 0.210 168 L C 2.217 179.084 176.870 -0.005 0.000 1.073 168 L CA 2.040 56.873 54.840 -0.010 0.000 0.748 168 L CB -0.944 41.115 42.059 0.000 0.000 0.891 168 L HN 0.235 nan 8.230 nan 0.000 0.431 169 T N -0.652 113.901 114.554 -0.002 0.000 2.708 169 T HA -0.146 4.204 4.350 0.000 0.000 0.266 169 T C 1.903 176.599 174.700 -0.005 0.000 1.037 169 T CA 0.889 62.989 62.100 0.001 0.000 1.146 169 T CB -0.256 68.615 68.868 0.006 0.000 0.865 169 T HN 0.047 nan 8.240 nan 0.000 0.435 170 L N 1.462 122.678 121.223 -0.012 0.000 2.079 170 L HA -0.109 4.231 4.340 0.000 0.000 0.210 170 L C 2.559 179.421 176.870 -0.013 0.000 1.081 170 L CA 1.704 56.535 54.840 -0.015 0.000 0.752 170 L CB -1.427 40.618 42.059 -0.024 0.000 0.896 170 L HN 0.408 nan 8.230 nan 0.000 0.433 171 Q N -0.966 118.826 119.800 -0.014 0.000 2.079 171 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 171 Q C 2.117 178.112 176.000 -0.007 0.000 0.974 171 Q CA 1.389 57.185 55.803 -0.011 0.000 0.840 171 Q CB -0.071 28.660 28.738 -0.012 0.000 0.898 171 Q HN 0.527 nan 8.270 nan 0.000 0.430 172 E N 0.237 120.434 120.200 -0.005 0.000 2.150 172 E HA -0.170 4.180 4.350 0.000 0.000 0.193 172 E C 1.390 177.988 176.600 -0.003 0.000 0.985 172 E CA 0.487 56.886 56.400 -0.003 0.000 0.814 172 E CB 0.237 29.937 29.700 -0.001 0.000 0.752 172 E HN 0.163 nan 8.360 nan 0.000 0.466 173 L N -0.352 120.868 121.223 -0.004 0.000 2.478 173 L HA 0.105 4.445 4.340 0.000 0.000 0.223 173 L C 1.693 178.560 176.870 -0.004 0.000 1.140 173 L CA 1.620 56.458 54.840 -0.004 0.000 0.842 173 L CB -0.365 41.692 42.059 -0.004 0.000 0.953 173 L HN 0.396 nan 8.230 nan 0.000 0.452 174 G N -1.935 106.862 108.800 -0.005 0.000 2.176 174 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 174 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 174 G C 1.098 175.994 174.900 -0.007 0.000 0.979 174 G CA 0.445 45.541 45.100 -0.005 0.000 0.641 174 G HN 0.161 nan 8.290 nan 0.000 0.530 175 V N -0.063 119.846 119.914 -0.008 0.000 2.270 175 V HA 0.114 4.234 4.120 0.000 0.000 0.245 175 V C 1.706 177.793 176.094 -0.012 0.000 1.043 175 V CA 2.566 64.860 62.300 -0.009 0.000 1.014 175 V CB -0.120 31.697 31.823 -0.011 0.000 0.645 175 V HN 0.658 nan 8.190 nan 0.000 0.447 176 T N -1.440 113.105 114.554 -0.014 0.000 2.924 176 T HA 0.462 4.812 4.350 0.000 0.000 0.291 176 T C -0.053 174.639 174.700 -0.014 0.000 1.045 176 T CA -0.690 61.400 62.100 -0.016 0.000 1.015 176 T CB 1.655 70.509 68.868 -0.023 0.000 1.103 176 T HN 0.310 nan 8.240 nan 0.000 0.496 177 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 56.094 56.100 -0.010 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