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_A DATA FIRST_RESID 98 DATA SEQUENCE DPEQSTPDEV NAALDRLLIA DALAQLSAEH RAVIQRSYYR GWSTAQIATD DATA SEQUENCE LGIAEGTVKS RLHYAVRALR LTLQELGVTR 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 98 D HA 0.000 nan 4.640 nan 0.000 0.175 98 D C 0.000 176.304 176.300 0.006 0.000 2.045 98 D CA 0.000 54.004 54.000 0.007 0.000 0.868 98 D CB 0.000 40.805 40.800 0.008 0.000 0.688 99 P HA 0.282 nan 4.420 nan 0.000 0.270 99 P C -0.335 176.968 177.300 0.005 0.000 1.223 99 P CA -0.399 62.704 63.100 0.005 0.000 0.785 99 P CB 0.415 32.118 31.700 0.005 0.000 0.923 100 E N 1.098 121.300 120.200 0.004 0.000 2.384 100 E HA 0.071 4.421 4.350 0.000 0.000 0.266 100 E C -0.682 175.920 176.600 0.004 0.000 1.012 100 E CA -0.309 56.094 56.400 0.004 0.000 0.901 100 E CB 0.385 30.087 29.700 0.003 0.000 0.967 100 E HN 0.324 nan 8.360 nan 0.000 0.435 101 Q N 2.354 122.156 119.800 0.004 0.000 2.297 101 Q HA 0.337 4.677 4.340 0.000 0.000 0.269 101 Q C -0.346 175.656 176.000 0.003 0.000 1.051 101 Q CA -1.106 54.699 55.803 0.003 0.000 0.869 101 Q CB 1.627 30.367 28.738 0.004 0.000 1.346 101 Q HN 0.799 nan 8.270 nan 0.000 0.457 102 S N -0.061 115.640 115.700 0.002 0.000 2.569 102 S HA -0.025 4.445 4.470 0.000 0.000 0.274 102 S C 0.788 175.389 174.600 0.002 0.000 1.353 102 S CA 0.063 58.264 58.200 0.002 0.000 1.023 102 S CB 0.662 63.863 63.200 0.002 0.000 0.876 102 S HN 0.629 nan 8.310 nan 0.000 0.540 103 T N 3.075 117.629 114.554 0.001 0.000 2.708 103 T HA 0.001 4.351 4.350 0.000 0.000 0.266 103 T C -0.879 173.821 174.700 0.001 0.000 1.037 103 T CA 1.693 63.794 62.100 0.001 0.000 1.146 103 T CB -1.488 67.380 68.868 0.001 0.000 0.865 103 T HN 0.617 nan 8.240 nan 0.000 0.435 104 P HA -0.045 nan 4.420 nan 0.000 0.215 104 P C 0.975 178.276 177.300 0.001 0.000 1.157 104 P CA 1.118 64.219 63.100 0.001 0.000 0.868 104 P CB -0.082 31.618 31.700 0.000 0.000 0.788 105 D N -0.783 119.618 120.400 0.001 0.000 2.117 105 D HA -0.178 4.462 4.640 0.000 0.000 0.197 105 D C 1.988 178.290 176.300 0.003 0.000 0.987 105 D CA 1.177 55.178 54.000 0.002 0.000 0.829 105 D CB -0.536 40.265 40.800 0.003 0.000 0.961 105 D HN 0.295 nan 8.370 nan 0.000 0.460 106 E N 0.332 120.533 120.200 0.003 0.000 2.051 106 E HA -0.139 4.211 4.350 0.000 0.000 0.192 106 E C 1.932 178.533 176.600 0.002 0.000 0.991 106 E CA 1.142 57.544 56.400 0.003 0.000 0.799 106 E CB -0.137 29.564 29.700 0.003 0.000 0.748 106 E HN 0.038 nan 8.360 nan 0.000 0.449 107 V N 1.516 121.431 119.914 0.002 0.000 2.358 107 V HA -0.235 3.885 4.120 0.000 0.000 0.246 107 V C 2.064 178.159 176.094 0.001 0.000 1.047 107 V CA 1.921 64.222 62.300 0.001 0.000 1.035 107 V CB -0.782 31.041 31.823 0.000 0.000 0.658 107 V HN 0.340 nan 8.190 nan 0.000 0.452 108 N N 0.760 119.460 118.700 0.001 0.000 2.120 108 N HA -0.131 4.609 4.740 0.000 0.000 0.188 108 N C 1.880 177.391 175.510 0.001 0.000 1.024 108 N CA 1.737 54.787 53.050 0.000 0.000 0.852 108 N CB -0.528 37.959 38.487 0.000 0.000 1.003 108 N HN 0.496 nan 8.380 nan 0.000 0.424 109 A N 0.768 123.590 122.820 0.002 0.000 1.930 109 A HA 0.072 4.392 4.320 0.000 0.000 0.217 109 A C 2.337 179.923 177.584 0.004 0.000 1.175 109 A CA 1.788 53.827 52.037 0.004 0.000 0.627 109 A CB -0.704 18.299 19.000 0.006 0.000 0.815 109 A HN 0.315 nan 8.150 nan 0.000 0.443 110 A N -0.413 122.409 122.820 0.003 0.000 1.930 110 A HA 0.001 4.321 4.320 0.000 0.000 0.217 110 A C 2.180 179.765 177.584 0.001 0.000 1.175 110 A CA 1.330 53.368 52.037 0.002 0.000 0.627 110 A CB -0.550 18.451 19.000 0.001 0.000 0.815 110 A HN 0.495 nan 8.150 nan 0.000 0.443 111 L N -0.518 120.705 121.223 -0.000 0.000 1.989 111 L HA -0.231 4.109 4.340 0.000 0.000 0.211 111 L C 2.178 179.047 176.870 -0.002 0.000 1.071 111 L CA 2.185 57.024 54.840 -0.002 0.000 0.749 111 L CB -0.565 41.493 42.059 -0.002 0.000 0.890 111 L HN 0.345 nan 8.230 nan 0.000 0.431 112 D N -0.170 120.230 120.400 -0.001 0.000 2.126 112 D HA -0.235 4.405 4.640 0.000 0.000 0.190 112 D C 2.273 178.573 176.300 -0.000 0.000 1.001 112 D CA 1.391 55.390 54.000 -0.001 0.000 0.841 112 D CB -0.107 40.693 40.800 -0.000 0.000 0.949 112 D HN 0.272 nan 8.370 nan 0.000 0.446 113 R N -0.146 120.356 120.500 0.003 0.000 2.105 113 R HA -0.098 4.242 4.340 0.000 0.000 0.239 113 R C 2.286 178.585 176.300 -0.002 0.000 1.135 113 R CA 0.397 56.499 56.100 0.004 0.000 0.967 113 R CB -0.286 30.018 30.300 0.007 0.000 0.861 113 R HN 0.222 nan 8.270 nan 0.000 0.442 114 L N 0.948 122.169 121.223 -0.003 0.000 2.017 114 L HA -0.164 4.176 4.340 0.000 0.000 0.208 114 L C 2.170 179.036 176.870 -0.007 0.000 1.073 114 L CA 1.759 56.595 54.840 -0.006 0.000 0.745 114 L CB -0.660 41.396 42.059 -0.005 0.000 0.894 114 L HN 0.267 nan 8.230 nan 0.000 0.432 115 L N -0.894 120.326 121.223 -0.006 0.000 2.056 115 L HA -0.227 4.113 4.340 0.000 0.000 0.207 115 L C 2.552 179.418 176.870 -0.008 0.000 1.078 115 L CA 0.977 55.813 54.840 -0.007 0.000 0.749 115 L CB -0.376 41.680 42.059 -0.006 0.000 0.901 115 L HN 0.190 nan 8.230 nan 0.000 0.433 116 I N 0.228 120.794 120.570 -0.007 0.000 2.163 116 I HA -0.319 3.851 4.170 0.000 0.000 0.243 116 I C 2.858 178.971 176.117 -0.007 0.000 1.085 116 I CA 1.313 62.610 61.300 -0.006 0.000 1.347 116 I CB -0.544 37.456 38.000 -0.001 0.000 1.044 116 I HN 0.214 nan 8.210 nan 0.000 0.408 117 A N 0.352 123.166 122.820 -0.011 0.000 1.877 117 A HA -0.296 4.024 4.320 0.000 0.000 0.216 117 A C 2.068 179.641 177.584 -0.019 0.000 1.186 117 A CA 2.252 54.276 52.037 -0.022 0.000 0.620 117 A CB -0.703 18.281 19.000 -0.026 0.000 0.822 117 A HN 0.417 nan 8.150 nan 0.000 0.443 118 D N -0.050 120.342 120.400 -0.013 0.000 2.104 118 D HA -0.104 4.536 4.640 0.000 0.000 0.194 118 D C 2.154 178.450 176.300 -0.007 0.000 0.994 118 D CA 1.733 55.727 54.000 -0.010 0.000 0.830 118 D CB -0.331 40.464 40.800 -0.008 0.000 0.959 118 D HN 0.333 nan 8.370 nan 0.000 0.452 119 A N 0.246 123.063 122.820 -0.006 0.000 1.908 119 A HA -0.143 4.177 4.320 0.000 0.000 0.218 119 A C 2.590 180.176 177.584 0.004 0.000 1.181 119 A CA 1.297 53.333 52.037 -0.002 0.000 0.627 119 A CB -0.850 18.147 19.000 -0.006 0.000 0.818 119 A HN 0.368 nan 8.150 nan 0.000 0.445 120 L N -0.957 120.266 121.223 0.000 0.000 2.093 120 L HA -0.141 4.199 4.340 0.000 0.000 0.208 120 L C 3.043 179.914 176.870 0.001 0.000 1.085 120 L CA 0.901 55.744 54.840 0.005 0.000 0.755 120 L CB -0.461 41.595 42.059 -0.006 0.000 0.904 120 L HN 0.425 nan 8.230 nan 0.000 0.435 121 A N -0.598 122.216 122.820 -0.009 0.000 2.019 121 A HA -0.221 4.099 4.320 0.000 0.000 0.219 121 A C 2.150 179.733 177.584 -0.001 0.000 1.164 121 A CA 1.358 53.389 52.037 -0.010 0.000 0.644 121 A CB -0.347 18.644 19.000 -0.015 0.000 0.805 121 A HN 0.512 nan 8.150 nan 0.000 0.449 122 Q N -0.964 118.839 119.800 0.005 0.000 2.451 122 Q HA 0.112 4.452 4.340 0.000 0.000 0.206 122 Q C -0.380 175.635 176.000 0.024 0.000 0.947 122 Q CA -0.292 55.517 55.803 0.010 0.000 0.937 122 Q CB -0.093 28.651 28.738 0.009 0.000 1.025 122 Q HN 0.404 nan 8.270 nan 0.000 0.511 123 L N 1.794 123.040 121.223 0.038 0.000 2.483 123 L HA -0.011 4.329 4.340 0.000 0.000 0.276 123 L C 0.826 177.720 176.870 0.039 0.000 1.213 123 L CA 0.397 55.282 54.840 0.074 0.000 0.843 123 L CB 0.697 42.813 42.059 0.095 0.000 1.107 123 L HN 0.117 nan 8.230 nan 0.000 0.487 124 S N 2.034 117.741 115.700 0.012 0.000 2.576 124 S HA 0.236 4.706 4.470 0.000 0.000 0.272 124 S C 1.323 175.905 174.600 -0.031 0.000 1.352 124 S CA -0.100 58.062 58.200 -0.064 0.000 1.021 124 S CB 0.530 63.605 63.200 -0.209 0.000 0.887 124 S HN 0.754 nan 8.310 nan 0.000 0.542 125 A N 1.270 124.068 122.820 -0.036 0.000 1.908 125 A HA -0.128 4.192 4.320 0.000 0.000 0.218 125 A C 2.139 179.726 177.584 0.004 0.000 1.181 125 A CA 1.790 53.820 52.037 -0.012 0.000 0.627 125 A CB -1.102 17.889 19.000 -0.016 0.000 0.818 125 A HN 0.966 nan 8.150 nan 0.000 0.445 126 E N -1.273 118.913 120.200 -0.023 0.000 2.106 126 E HA -0.188 4.162 4.350 0.000 0.000 0.192 126 E C 1.854 178.528 176.600 0.123 0.000 0.984 126 E CA 1.227 57.638 56.400 0.018 0.000 0.806 126 E CB -0.277 29.407 29.700 -0.027 0.000 0.750 126 E HN 0.860 nan 8.360 nan 0.000 0.458 127 H N -0.203 118.888 119.070 0.035 0.000 2.363 127 H HA -0.001 4.555 4.556 0.000 0.000 0.301 127 H C 2.332 177.683 175.328 0.037 0.000 1.074 127 H CA 0.741 56.816 56.048 0.045 0.000 1.354 127 H CB 0.176 29.963 29.762 0.042 0.000 1.397 127 H HN -0.048 nan 8.280 nan 0.000 0.516 128 R N 0.991 121.584 120.500 0.155 0.000 2.096 128 R HA -0.107 4.233 4.340 0.000 0.000 0.235 128 R C 2.385 178.726 176.300 0.068 0.000 1.127 128 R CA 1.034 57.187 56.100 0.088 0.000 0.968 128 R CB -0.130 30.198 30.300 0.046 0.000 0.861 128 R HN 0.264 nan 8.270 nan 0.000 0.440 129 A N 0.549 123.406 122.820 0.062 0.000 1.877 129 A HA -0.143 4.177 4.320 0.000 0.000 0.216 129 A C 2.236 179.846 177.584 0.044 0.000 1.186 129 A CA 1.834 53.894 52.037 0.038 0.000 0.620 129 A CB -0.786 18.239 19.000 0.041 0.000 0.822 129 A HN 0.330 nan 8.150 nan 0.000 0.443 130 V N -1.959 118.004 119.914 0.082 0.000 2.515 130 V HA -0.148 3.972 4.120 0.000 0.000 0.250 130 V C 2.209 178.346 176.094 0.072 0.000 1.058 130 V CA 1.745 64.095 62.300 0.083 0.000 1.064 130 V CB -0.891 30.996 31.823 0.108 0.000 0.675 130 V HN 0.486 nan 8.190 nan 0.000 0.461 131 I N 0.207 120.827 120.570 0.083 0.000 2.286 131 I HA -0.216 3.954 4.170 0.000 0.000 0.245 131 I C 2.865 179.083 176.117 0.169 0.000 1.104 131 I CA 2.070 63.431 61.300 0.102 0.000 1.397 131 I CB -0.368 37.691 38.000 0.099 0.000 1.072 131 I HN 0.404 nan 8.210 nan 0.000 0.417 132 Q N 1.211 121.100 119.800 0.149 0.000 2.050 132 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 132 Q C 2.368 178.366 176.000 -0.003 0.000 0.980 132 Q CA 1.731 57.630 55.803 0.161 0.000 0.840 132 Q CB 0.057 28.799 28.738 0.007 0.000 0.898 132 Q HN 0.366 nan 8.270 nan 0.000 0.424 133 R N -0.118 120.297 120.500 -0.142 0.000 2.066 133 R HA -0.107 4.233 4.340 0.000 0.000 0.232 133 R C 2.701 178.883 176.300 -0.197 0.000 1.131 133 R CA 1.748 57.617 56.100 -0.384 0.000 0.955 133 R CB -0.119 30.002 30.300 -0.299 0.000 0.851 133 R HN 0.391 nan 8.270 nan 0.000 0.432 134 S N -0.605 115.089 115.700 -0.010 0.000 2.348 134 S HA -0.150 4.320 4.470 0.000 0.000 0.219 134 S C 1.953 176.556 174.600 0.004 0.000 1.033 134 S CA 0.782 59.010 58.200 0.047 0.000 0.974 134 S CB -0.654 62.593 63.200 0.078 0.000 0.868 134 S HN 0.400 nan 8.310 nan 0.000 0.459 135 Y N 0.855 121.075 120.300 -0.132 0.000 2.231 135 Y HA 0.135 4.685 4.550 0.000 0.000 0.294 135 Y C 2.062 177.750 175.900 -0.354 0.000 1.120 135 Y CA 0.973 58.906 58.100 -0.279 0.000 1.141 135 Y CB -0.275 37.919 38.460 -0.444 0.000 1.022 135 Y HN 0.196 nan 8.280 nan 0.000 0.523 136 Y N -0.145 120.175 120.300 0.033 0.000 2.286 136 Y HA 0.027 4.577 4.550 0.000 0.000 0.293 136 Y C 2.160 177.971 175.900 -0.149 0.000 1.124 136 Y CA 1.305 59.378 58.100 -0.045 0.000 1.178 136 Y CB -0.137 38.335 38.460 0.020 0.000 1.010 136 Y HN -0.057 nan 8.280 nan 0.000 0.536 137 R N -0.746 119.691 120.500 -0.106 0.000 2.312 137 R HA 0.199 4.539 4.340 0.000 0.000 0.205 137 R C 1.432 177.699 176.300 -0.054 0.000 0.904 137 R CA 0.602 56.580 56.100 -0.203 0.000 1.052 137 R CB 0.151 30.025 30.300 -0.709 0.000 1.014 137 R HN 0.400 nan 8.270 nan 0.000 0.503 138 G N 0.872 109.637 108.800 -0.059 0.000 2.166 138 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 138 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 138 G C -0.222 174.818 174.900 0.233 0.000 0.986 138 G CA 0.112 45.235 45.100 0.039 0.000 0.683 138 G HN 0.175 nan 8.290 nan 0.000 0.527 139 W N 1.507 122.802 121.300 -0.009 0.000 2.112 139 W HA 0.554 5.214 4.660 0.000 0.000 0.349 139 W C 1.231 177.752 176.519 0.003 0.000 1.289 139 W CA -0.500 56.847 57.345 0.003 0.000 1.256 139 W CB 0.163 29.634 29.460 0.019 0.000 1.148 139 W HN 0.580 nan 8.180 nan 0.000 0.590 140 S N -0.746 115.086 115.700 0.219 0.000 2.672 140 S HA 0.259 4.729 4.470 0.000 0.000 0.276 140 S C 1.282 175.959 174.600 0.129 0.000 1.207 140 S CA 0.059 58.331 58.200 0.120 0.000 1.002 140 S CB 1.356 64.585 63.200 0.049 0.000 0.998 140 S HN 0.550 nan 8.310 nan 0.000 0.542 141 T N -0.434 114.175 114.554 0.092 0.000 2.720 141 T HA -0.168 4.182 4.350 0.000 0.000 0.268 141 T C 2.036 176.781 174.700 0.075 0.000 1.037 141 T CA 1.474 63.627 62.100 0.088 0.000 1.144 141 T CB -1.301 67.605 68.868 0.063 0.000 0.864 141 T HN 0.981 nan 8.240 nan 0.000 0.444 142 A N 2.226 125.072 122.820 0.043 0.000 1.892 142 A HA -0.213 4.107 4.320 0.000 0.000 0.218 142 A C 2.504 180.092 177.584 0.006 0.000 1.188 142 A CA 2.048 54.096 52.037 0.018 0.000 0.631 142 A CB -0.941 18.057 19.000 -0.004 0.000 0.822 142 A HN 0.781 nan 8.150 nan 0.000 0.447 143 Q N -0.453 119.338 119.800 -0.014 0.000 2.084 143 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 143 Q C 2.071 178.095 176.000 0.040 0.000 0.978 143 Q CA 1.526 57.270 55.803 -0.099 0.000 0.844 143 Q CB -0.429 28.140 28.738 -0.282 0.000 0.898 143 Q HN 0.739 nan 8.270 nan 0.000 0.426 144 I N 1.242 121.937 120.570 0.209 0.000 2.226 144 I HA -0.275 3.895 4.170 0.000 0.000 0.245 144 I C 2.535 178.757 176.117 0.176 0.000 1.100 144 I CA 0.883 62.364 61.300 0.302 0.000 1.374 144 I CB -0.554 37.603 38.000 0.262 0.000 1.057 144 I HN 0.182 nan 8.210 nan 0.000 0.413 145 A N 0.705 123.591 122.820 0.110 0.000 1.883 145 A HA -0.234 4.086 4.320 0.000 0.000 0.217 145 A C 2.409 180.031 177.584 0.062 0.000 1.186 145 A CA 2.677 54.760 52.037 0.076 0.000 0.624 145 A CB -1.156 17.875 19.000 0.052 0.000 0.822 145 A HN 0.394 nan 8.150 nan 0.000 0.444 146 T N -0.509 114.069 114.554 0.039 0.000 2.674 146 T HA -0.143 4.208 4.350 0.000 0.000 0.265 146 T C 1.725 176.452 174.700 0.046 0.000 1.039 146 T CA 1.688 63.800 62.100 0.020 0.000 1.150 146 T CB -0.464 68.389 68.868 -0.025 0.000 0.864 146 T HN 0.612 nan 8.240 nan 0.000 0.427 147 D N 0.594 121.044 120.400 0.083 0.000 2.144 147 D HA -0.028 4.612 4.640 0.000 0.000 0.199 147 D C 1.882 178.260 176.300 0.131 0.000 0.984 147 D CA 0.842 54.928 54.000 0.143 0.000 0.834 147 D CB -0.180 40.820 40.800 0.334 0.000 0.955 147 D HN 0.300 nan 8.370 nan 0.000 0.465 148 L N -1.517 119.782 121.223 0.126 0.000 2.354 148 L HA 0.240 4.580 4.340 0.000 0.000 0.212 148 L C 1.443 178.355 176.870 0.071 0.000 1.091 148 L CA 0.569 55.470 54.840 0.101 0.000 0.828 148 L CB 0.034 42.157 42.059 0.107 0.000 0.973 148 L HN 0.288 nan 8.230 nan 0.000 0.461 149 G N 1.641 110.478 108.800 0.062 0.000 2.164 149 G HA2 -0.200 3.760 3.960 0.000 0.000 0.212 149 G HA3 -0.200 3.760 3.960 0.000 0.000 0.212 149 G C -0.034 174.892 174.900 0.043 0.000 1.031 149 G CA 0.301 45.428 45.100 0.046 0.000 0.730 149 G HN 0.373 nan 8.290 nan 0.000 0.501 150 I N -3.338 117.261 120.570 0.050 0.000 3.174 150 I HA 0.909 5.079 4.170 0.000 0.000 0.313 150 I C 0.277 176.422 176.117 0.046 0.000 1.155 150 I CA -1.164 60.165 61.300 0.048 0.000 0.977 150 I CB 1.797 39.832 38.000 0.058 0.000 1.248 150 I HN 0.596 nan 8.210 nan 0.000 0.453 151 A N 1.892 124.737 122.820 0.042 0.000 2.366 151 A HA 0.240 4.560 4.320 0.000 0.000 0.249 151 A C 1.020 178.630 177.584 0.044 0.000 1.084 151 A CA 0.400 52.459 52.037 0.037 0.000 0.794 151 A CB 0.498 19.517 19.000 0.031 0.000 1.034 151 A HN 0.971 nan 8.150 nan 0.000 0.491 152 E N 1.628 121.850 120.200 0.037 0.000 2.047 152 E HA -0.059 4.291 4.350 0.000 0.000 0.191 152 E C 1.702 178.327 176.600 0.041 0.000 0.987 152 E CA 1.845 58.270 56.400 0.041 0.000 0.799 152 E CB -0.720 28.998 29.700 0.030 0.000 0.752 152 E HN 0.707 nan 8.360 nan 0.000 0.449 153 G N -0.175 108.645 108.800 0.032 0.000 2.503 153 G HA2 -0.334 3.626 3.960 0.000 0.000 0.221 153 G HA3 -0.334 3.626 3.960 0.000 0.000 0.221 153 G C 1.690 176.617 174.900 0.044 0.000 1.131 153 G CA 1.514 46.632 45.100 0.029 0.000 0.756 153 G HN 0.406 nan 8.290 nan 0.000 0.572 154 T N 0.392 114.979 114.554 0.055 0.000 2.995 154 T HA -0.008 4.342 4.350 0.000 0.000 0.269 154 T C 2.434 177.190 174.700 0.093 0.000 1.091 154 T CA 0.837 62.983 62.100 0.078 0.000 1.128 154 T CB 0.026 68.937 68.868 0.072 0.000 0.891 154 T HN 0.098 nan 8.240 nan 0.000 0.492 155 V N 1.335 121.298 119.914 0.081 0.000 2.379 155 V HA -0.124 3.996 4.120 0.000 0.000 0.245 155 V C 2.444 178.589 176.094 0.085 0.000 1.044 155 V CA 1.438 63.793 62.300 0.091 0.000 1.036 155 V CB -0.353 31.523 31.823 0.089 0.000 0.664 155 V HN 0.458 nan 8.190 nan 0.000 0.453 156 K N 0.819 121.257 120.400 0.063 0.000 1.985 156 K HA -0.175 4.145 4.320 0.000 0.000 0.210 156 K C 2.448 179.075 176.600 0.045 0.000 1.047 156 K CA 1.931 58.245 56.287 0.043 0.000 0.932 156 K CB -0.484 32.026 32.500 0.017 0.000 0.716 156 K HN 0.606 nan 8.250 nan 0.000 0.439 157 S N 1.192 116.922 115.700 0.050 0.000 2.368 157 S HA -0.194 4.276 4.470 0.000 0.000 0.225 157 S C 2.144 176.864 174.600 0.200 0.000 1.030 157 S CA 1.108 59.343 58.200 0.057 0.000 0.999 157 S CB -0.304 62.966 63.200 0.118 0.000 0.844 157 S HN 0.234 nan 8.310 nan 0.000 0.459 158 R N 0.756 121.392 120.500 0.227 0.000 2.091 158 R HA 0.027 4.367 4.340 0.000 0.000 0.238 158 R C 2.365 178.763 176.300 0.165 0.000 1.136 158 R CA 1.540 57.805 56.100 0.274 0.000 0.959 158 R CB -0.507 29.926 30.300 0.222 0.000 0.856 158 R HN 0.488 nan 8.270 nan 0.000 0.437 159 L N -0.416 120.866 121.223 0.099 0.000 2.046 159 L HA -0.230 4.110 4.340 0.000 0.000 0.208 159 L C 2.763 179.617 176.870 -0.027 0.000 1.077 159 L CA 1.502 56.361 54.840 0.033 0.000 0.747 159 L CB -0.680 41.405 42.059 0.044 0.000 0.896 159 L HN 0.429 nan 8.230 nan 0.000 0.432 160 H N -0.547 118.436 119.070 -0.144 0.000 2.319 160 H HA -0.248 4.308 4.556 0.000 0.000 0.299 160 H C 2.162 177.297 175.328 -0.321 0.000 1.092 160 H CA 2.355 58.242 56.048 -0.267 0.000 1.302 160 H CB -0.072 29.451 29.762 -0.398 0.000 1.373 160 H HN 0.293 nan 8.280 nan 0.000 0.497 161 Y N 0.381 120.621 120.300 -0.101 0.000 2.263 161 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 161 Y C 3.004 178.591 175.900 -0.521 0.000 1.130 161 Y CA 0.936 58.894 58.100 -0.235 0.000 1.179 161 Y CB -0.643 37.800 38.460 -0.029 0.000 0.998 161 Y HN 0.325 nan 8.280 nan 0.000 0.532 162 A N -0.339 122.185 122.820 -0.493 0.000 1.877 162 A HA -0.139 4.181 4.320 0.000 0.000 0.216 162 A C 2.380 179.801 177.584 -0.272 0.000 1.186 162 A CA 2.082 53.759 52.037 -0.600 0.000 0.620 162 A CB -1.156 17.693 19.000 -0.253 0.000 0.822 162 A HN 0.235 nan 8.150 nan 0.000 0.443 163 V N 0.113 119.903 119.914 -0.208 0.000 2.379 163 V HA -0.217 3.903 4.120 0.000 0.000 0.245 163 V C 2.602 178.596 176.094 -0.167 0.000 1.044 163 V CA 2.001 64.205 62.300 -0.160 0.000 1.036 163 V CB -0.817 30.921 31.823 -0.142 0.000 0.664 163 V HN 0.521 nan 8.190 nan 0.000 0.453 164 R N 0.491 120.854 120.500 -0.227 0.000 2.096 164 R HA -0.115 4.225 4.340 0.000 0.000 0.235 164 R C 2.415 178.656 176.300 -0.100 0.000 1.127 164 R CA 1.461 57.450 56.100 -0.185 0.000 0.968 164 R CB -0.610 29.528 30.300 -0.271 0.000 0.861 164 R HN 0.528 nan 8.270 nan 0.000 0.440 165 A N 1.637 124.403 122.820 -0.091 0.000 1.898 165 A HA -0.114 4.206 4.320 0.000 0.000 0.216 165 A C 2.175 179.749 177.584 -0.016 0.000 1.181 165 A CA 0.846 52.873 52.037 -0.017 0.000 0.620 165 A CB -0.545 18.482 19.000 0.045 0.000 0.819 165 A HN 0.244 nan 8.150 nan 0.000 0.442 166 L N -0.849 120.350 121.223 -0.041 0.000 2.012 166 L HA -0.226 4.114 4.340 0.000 0.000 0.210 166 L C 2.816 179.664 176.870 -0.036 0.000 1.073 166 L CA 2.064 56.885 54.840 -0.031 0.000 0.748 166 L CB -0.422 41.608 42.059 -0.050 0.000 0.891 166 L HN 0.491 nan 8.230 nan 0.000 0.431 167 R N -0.588 119.880 120.500 -0.053 0.000 2.080 167 R HA -0.220 4.120 4.340 0.000 0.000 0.236 167 R C 2.273 178.554 176.300 -0.032 0.000 1.137 167 R CA 1.437 57.508 56.100 -0.049 0.000 0.943 167 R CB -0.252 30.010 30.300 -0.063 0.000 0.846 167 R HN 0.228 nan 8.270 nan 0.000 0.431 168 L N 0.493 121.701 121.223 -0.026 0.000 1.997 168 L HA -0.248 4.092 4.340 0.000 0.000 0.216 168 L C 2.348 179.213 176.870 -0.008 0.000 1.074 168 L CA 2.161 56.994 54.840 -0.012 0.000 0.763 168 L CB -1.322 40.736 42.059 -0.002 0.000 0.890 168 L HN 0.294 nan 8.230 nan 0.000 0.434 169 T N -0.804 113.747 114.554 -0.005 0.000 2.746 169 T HA -0.149 4.201 4.350 0.000 0.000 0.267 169 T C 1.915 176.610 174.700 -0.008 0.000 1.039 169 T CA 0.792 62.890 62.100 -0.003 0.000 1.142 169 T CB -0.245 68.623 68.868 0.001 0.000 0.866 169 T HN 0.035 nan 8.240 nan 0.000 0.444 170 L N 1.379 122.594 121.223 -0.014 0.000 2.042 170 L HA -0.092 4.248 4.340 0.000 0.000 0.210 170 L C 2.596 179.457 176.870 -0.015 0.000 1.076 170 L CA 1.637 56.467 54.840 -0.017 0.000 0.749 170 L CB -1.304 40.739 42.059 -0.026 0.000 0.893 170 L HN 0.352 nan 8.230 nan 0.000 0.432 171 Q N -0.960 118.831 119.800 -0.016 0.000 2.020 171 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 171 Q C 2.170 178.165 176.000 -0.009 0.000 0.982 171 Q CA 1.717 57.513 55.803 -0.013 0.000 0.838 171 Q CB -0.208 28.522 28.738 -0.013 0.000 0.899 171 Q HN 0.523 nan 8.270 nan 0.000 0.423 172 E N 0.209 120.405 120.200 -0.007 0.000 2.160 172 E HA -0.212 4.138 4.350 0.000 0.000 0.195 172 E C 1.493 178.090 176.600 -0.005 0.000 0.991 172 E CA 0.697 57.094 56.400 -0.005 0.000 0.810 172 E CB 0.144 29.842 29.700 -0.002 0.000 0.742 172 E HN 0.147 nan 8.360 nan 0.000 0.466 173 L N -0.617 120.602 121.223 -0.006 0.000 2.492 173 L HA 0.139 4.479 4.340 0.000 0.000 0.223 173 L C 1.626 178.493 176.870 -0.006 0.000 1.132 173 L CA 1.600 56.436 54.840 -0.006 0.000 0.850 173 L CB -0.013 42.042 42.059 -0.007 0.000 0.966 173 L HN 0.391 nan 8.230 nan 0.000 0.454 174 G N -2.009 106.786 108.800 -0.007 0.000 2.157 174 G HA2 -0.258 3.702 3.960 0.000 0.000 0.239 174 G HA3 -0.258 3.702 3.960 0.000 0.000 0.239 174 G C 0.970 175.865 174.900 -0.008 0.000 0.982 174 G CA 0.405 45.501 45.100 -0.007 0.000 0.650 174 G HN 0.156 nan 8.290 nan 0.000 0.527 175 V N -0.239 119.669 119.914 -0.010 0.000 2.535 175 V HA 0.254 4.374 4.120 0.000 0.000 0.246 175 V C 1.494 177.579 176.094 -0.014 0.000 1.045 175 V CA 2.304 64.597 62.300 -0.012 0.000 1.058 175 V CB 0.503 32.318 31.823 -0.014 0.000 0.689 175 V HN 0.676 nan 8.190 nan 0.000 0.461 176 T N -0.644 113.900 114.554 -0.016 0.000 2.906 176 T HA 0.466 4.816 4.350 0.000 0.000 0.295 176 T C -0.400 174.291 174.700 -0.015 0.000 1.061 176 T CA -0.673 61.416 62.100 -0.017 0.000 1.000 176 T CB 2.093 70.947 68.868 -0.024 0.000 1.103 176 T HN 0.286 nan 8.240 nan 0.000 0.486 177 R N 0.000 120.492 120.500 -0.014 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 -0.012 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