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 2gox_1_B DATA FIRST_RESID 101 DATA SEQUENCE TDATIKKEQK LIQAQNLVRE FEKTHTVSAH RKAQKAVNLV SFEYKVKKMV DATA SEQUENCE LQERIDNVLK QGLVR 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 101 T HA 0.000 nan 4.350 nan 0.000 0.228 101 T C 0.000 174.707 174.700 0.011 0.000 1.109 101 T CA 0.000 62.105 62.100 0.008 0.000 1.349 101 T CB 0.000 68.872 68.868 0.007 0.000 0.612 102 D N 1.679 122.085 120.400 0.010 0.000 2.178 102 D HA 0.069 4.709 4.640 0.000 0.000 0.202 102 D C 2.122 178.432 176.300 0.016 0.000 0.974 102 D CA 1.171 55.178 54.000 0.011 0.000 0.841 102 D CB -0.377 40.428 40.800 0.008 0.000 0.953 102 D HN 0.574 nan 8.370 nan 0.000 0.478 103 A N 0.451 123.279 122.820 0.014 0.000 2.076 103 A HA -0.169 4.151 4.320 0.000 0.000 0.220 103 A C 2.305 179.905 177.584 0.026 0.000 1.160 103 A CA 1.784 53.831 52.037 0.017 0.000 0.653 103 A CB -0.784 18.221 19.000 0.009 0.000 0.801 103 A HN 0.216 nan 8.150 nan 0.000 0.455 104 T N -0.163 114.407 114.554 0.027 0.000 2.809 104 T HA -0.003 4.348 4.350 0.000 0.000 0.260 104 T C 1.767 176.504 174.700 0.061 0.000 1.039 104 T CA 1.272 63.398 62.100 0.044 0.000 1.141 104 T CB -0.317 68.571 68.868 0.034 0.000 0.869 104 T HN 0.425 nan 8.240 nan 0.000 0.437 105 I N 1.146 121.740 120.570 0.041 0.000 2.163 105 I HA -0.242 3.928 4.170 0.000 0.000 0.243 105 I C 2.506 178.646 176.117 0.037 0.000 1.085 105 I CA 1.443 62.764 61.300 0.035 0.000 1.347 105 I CB -0.282 37.731 38.000 0.021 0.000 1.044 105 I HN 0.192 nan 8.210 nan 0.000 0.408 106 K N 0.846 121.267 120.400 0.035 0.000 1.987 106 K HA -0.269 4.051 4.320 0.000 0.000 0.216 106 K C 2.174 178.806 176.600 0.054 0.000 1.051 106 K CA 1.795 58.102 56.287 0.034 0.000 0.942 106 K CB -0.437 32.080 32.500 0.028 0.000 0.722 106 K HN 0.235 nan 8.250 nan 0.000 0.444 107 K N 1.218 121.671 120.400 0.089 0.000 2.074 107 K HA -0.193 4.127 4.320 0.000 0.000 0.209 107 K C 2.141 178.849 176.600 0.179 0.000 1.048 107 K CA 1.746 58.138 56.287 0.174 0.000 0.926 107 K CB -0.048 32.581 32.500 0.215 0.000 0.713 107 K HN 0.246 nan 8.250 nan 0.000 0.444 108 E N 0.046 120.321 120.200 0.125 0.000 2.072 108 E HA -0.184 4.166 4.350 0.000 0.000 0.191 108 E C 2.182 178.759 176.600 -0.038 0.000 0.985 108 E CA 0.798 57.216 56.400 0.031 0.000 0.801 108 E CB 0.097 29.825 29.700 0.047 0.000 0.750 108 E HN 0.224 nan 8.360 nan 0.000 0.452 109 Q N 0.608 120.404 119.800 -0.007 0.000 2.167 109 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 109 Q C 1.978 177.960 176.000 -0.030 0.000 0.970 109 Q CA 0.931 56.723 55.803 -0.019 0.000 0.855 109 Q CB 0.010 28.745 28.738 -0.005 0.000 0.911 109 Q HN 0.104 nan 8.270 nan 0.000 0.438 110 K N 0.698 121.089 120.400 -0.016 0.000 2.057 110 K HA -0.083 4.238 4.320 0.000 0.000 0.207 110 K C 2.045 178.612 176.600 -0.055 0.000 1.049 110 K CA 0.400 56.677 56.287 -0.017 0.000 0.931 110 K CB -0.659 31.852 32.500 0.019 0.000 0.714 110 K HN 0.214 nan 8.250 nan 0.000 0.440 111 L N 1.649 122.802 121.223 -0.115 0.000 1.989 111 L HA -0.200 4.140 4.340 0.000 0.000 0.211 111 L C 2.178 178.961 176.870 -0.145 0.000 1.071 111 L CA 1.689 56.401 54.840 -0.213 0.000 0.749 111 L CB -0.547 41.221 42.059 -0.486 0.000 0.890 111 L HN 0.081 nan 8.230 nan 0.000 0.431 112 I N -0.764 119.737 120.570 -0.114 0.000 2.142 112 I HA -0.280 3.890 4.170 0.000 0.000 0.240 112 I C 2.609 178.696 176.117 -0.051 0.000 1.078 112 I CA 1.001 62.256 61.300 -0.075 0.000 1.343 112 I CB -1.417 36.550 38.000 -0.054 0.000 1.046 112 I HN 0.373 nan 8.210 nan 0.000 0.405 113 Q N 1.080 120.854 119.800 -0.044 0.000 2.062 113 Q HA -0.225 4.115 4.340 0.000 0.000 0.209 113 Q C 2.456 178.436 176.000 -0.034 0.000 0.996 113 Q CA 2.408 58.191 55.803 -0.033 0.000 0.859 113 Q CB -0.462 28.258 28.738 -0.029 0.000 0.920 113 Q HN 0.618 nan 8.270 nan 0.000 0.415 114 A N 0.741 123.536 122.820 -0.042 0.000 1.902 114 A HA -0.237 4.084 4.320 0.000 0.000 0.217 114 A C 2.092 179.660 177.584 -0.027 0.000 1.181 114 A CA 1.653 53.667 52.037 -0.037 0.000 0.623 114 A CB -0.565 18.410 19.000 -0.041 0.000 0.818 114 A HN 0.437 nan 8.150 nan 0.000 0.443 115 Q N -0.429 119.348 119.800 -0.039 0.000 2.030 115 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 115 Q C 2.003 177.997 176.000 -0.011 0.000 0.986 115 Q CA 1.922 57.708 55.803 -0.029 0.000 0.843 115 Q CB -0.320 28.390 28.738 -0.046 0.000 0.904 115 Q HN 0.795 nan 8.270 nan 0.000 0.420 116 N N 0.069 118.760 118.700 -0.014 0.000 2.104 116 N HA -0.136 4.604 4.740 0.000 0.000 0.190 116 N C 1.597 177.115 175.510 0.013 0.000 1.024 116 N CA 0.956 54.005 53.050 -0.001 0.000 0.853 116 N CB 0.018 38.501 38.487 -0.007 0.000 1.008 116 N HN 0.128 nan 8.380 nan 0.000 0.424 117 L N -0.471 120.757 121.223 0.008 0.000 2.209 117 L HA 0.010 4.350 4.340 0.000 0.000 0.207 117 L C 1.935 178.841 176.870 0.060 0.000 1.094 117 L CA 0.313 55.164 54.840 0.019 0.000 0.790 117 L CB -0.100 41.950 42.059 -0.015 0.000 0.932 117 L HN 0.055 nan 8.230 nan 0.000 0.447 118 V N 0.052 119.999 119.914 0.055 0.000 2.358 118 V HA -0.282 3.838 4.120 0.000 0.000 0.246 118 V C 2.644 178.800 176.094 0.103 0.000 1.047 118 V CA 1.781 64.143 62.300 0.103 0.000 1.035 118 V CB -0.568 31.293 31.823 0.063 0.000 0.658 118 V HN 0.436 nan 8.190 nan 0.000 0.452 119 R N -0.320 120.214 120.500 0.058 0.000 2.120 119 R HA -0.181 4.159 4.340 0.000 0.000 0.234 119 R C 2.341 178.677 176.300 0.061 0.000 1.123 119 R CA 1.547 57.673 56.100 0.043 0.000 0.975 119 R CB -0.119 30.195 30.300 0.025 0.000 0.866 119 R HN 0.447 nan 8.270 nan 0.000 0.446 120 E N -0.293 119.957 120.200 0.084 0.000 2.122 120 E HA -0.132 4.219 4.350 0.000 0.000 0.190 120 E C 1.584 178.288 176.600 0.173 0.000 0.977 120 E CA 0.480 56.940 56.400 0.101 0.000 0.820 120 E CB -0.174 29.575 29.700 0.081 0.000 0.770 120 E HN 0.208 nan 8.360 nan 0.000 0.462 121 F N 2.641 122.592 119.950 0.002 0.000 2.025 121 F HA -0.227 4.301 4.527 0.000 0.000 0.297 121 F C 2.045 177.816 175.800 -0.048 0.000 1.132 121 F CA 1.957 59.950 58.000 -0.011 0.000 1.191 121 F CB -0.728 38.260 39.000 -0.020 0.000 0.963 121 F HN 0.024 nan 8.300 nan 0.000 0.481 122 E N -0.040 120.069 120.200 -0.152 0.000 2.236 122 E HA -0.353 3.997 4.350 0.000 0.000 0.205 122 E C 2.269 178.881 176.600 0.019 0.000 1.028 122 E CA 2.377 58.649 56.400 -0.212 0.000 0.827 122 E CB -0.291 29.363 29.700 -0.078 0.000 0.735 122 E HN 0.546 nan 8.360 nan 0.000 0.470 123 K N 0.149 120.597 120.400 0.081 0.000 2.076 123 K HA -0.053 4.267 4.320 0.000 0.000 0.204 123 K C 2.056 178.758 176.600 0.169 0.000 1.051 123 K CA 1.647 58.004 56.287 0.116 0.000 0.949 123 K CB -0.857 31.688 32.500 0.075 0.000 0.726 123 K HN 0.344 nan 8.250 nan 0.000 0.443 124 T N -4.276 110.405 114.554 0.213 0.000 2.990 124 T HA 0.076 4.426 4.350 0.000 0.000 0.249 124 T C 0.658 175.527 174.700 0.282 0.000 1.039 124 T CA 0.763 62.982 62.100 0.197 0.000 1.036 124 T CB -0.371 68.588 68.868 0.151 0.000 0.994 124 T HN 0.685 nan 8.240 nan 0.000 0.489 125 H N 2.505 121.577 119.070 0.002 0.000 2.776 125 H HA -0.150 4.406 4.556 0.000 0.000 0.300 125 H C -0.117 175.334 175.328 0.205 0.000 1.161 125 H CA 0.612 56.635 56.048 -0.042 0.000 1.147 125 H CB -2.383 27.301 29.762 -0.131 0.000 1.366 125 H HN 0.739 nan 8.280 nan 0.000 0.397 126 T N -3.401 111.391 114.554 0.396 0.000 2.922 126 T HA 0.408 4.758 4.350 0.000 0.000 0.285 126 T C 1.571 176.437 174.700 0.277 0.000 1.005 126 T CA -0.364 61.897 62.100 0.268 0.000 1.061 126 T CB 2.376 71.346 68.868 0.170 0.000 1.007 126 T HN -0.001 nan 8.240 nan 0.000 0.502 127 V N 1.841 121.856 119.914 0.169 0.000 2.282 127 V HA -0.207 3.913 4.120 0.000 0.000 0.249 127 V C 3.004 179.144 176.094 0.076 0.000 1.057 127 V CA 2.510 64.886 62.300 0.127 0.000 1.032 127 V CB -1.117 30.756 31.823 0.083 0.000 0.645 127 V HN 1.129 nan 8.190 nan 0.000 0.447 128 S N -0.357 115.375 115.700 0.055 0.000 2.372 128 S HA -0.301 4.169 4.470 0.000 0.000 0.227 128 S C 2.040 176.622 174.600 -0.031 0.000 1.044 128 S CA 2.176 60.384 58.200 0.014 0.000 1.050 128 S CB -0.369 62.849 63.200 0.030 0.000 0.901 128 S HN 0.670 nan 8.310 nan 0.000 0.447 129 A N 0.004 122.827 122.820 0.006 0.000 1.930 129 A HA 0.019 4.339 4.320 0.000 0.000 0.215 129 A C 1.863 179.219 177.584 -0.380 0.000 1.176 129 A CA 1.763 53.781 52.037 -0.033 0.000 0.632 129 A CB -1.187 17.934 19.000 0.203 0.000 0.819 129 A HN 0.827 nan 8.150 nan 0.000 0.445 130 H N 0.317 118.944 119.070 -0.739 0.000 2.289 130 H HA -0.116 4.440 4.556 0.000 0.000 0.296 130 H C 2.154 177.121 175.328 -0.602 0.000 1.091 130 H CA 2.311 57.571 56.048 -1.315 0.000 1.274 130 H CB -0.196 29.084 29.762 -0.804 0.000 1.364 130 H HN 0.410 nan 8.280 nan 0.000 0.490 131 R N 0.329 120.522 120.500 -0.512 0.000 2.091 131 R HA -0.105 4.235 4.340 0.000 0.000 0.238 131 R C 2.476 178.581 176.300 -0.325 0.000 1.136 131 R CA 1.708 57.565 56.100 -0.406 0.000 0.959 131 R CB -0.107 30.089 30.300 -0.174 0.000 0.856 131 R HN 0.417 nan 8.270 nan 0.000 0.437 132 K N 0.342 120.591 120.400 -0.251 0.000 2.026 132 K HA -0.079 4.241 4.320 0.000 0.000 0.208 132 K C 2.217 178.704 176.600 -0.190 0.000 1.048 132 K CA 1.421 57.605 56.287 -0.171 0.000 0.929 132 K CB -0.166 32.269 32.500 -0.107 0.000 0.713 132 K HN 0.140 nan 8.250 nan 0.000 0.439 133 A N 1.227 123.893 122.820 -0.257 0.000 1.930 133 A HA -0.205 4.115 4.320 0.000 0.000 0.217 133 A C 2.166 179.625 177.584 -0.209 0.000 1.175 133 A CA 1.430 53.351 52.037 -0.193 0.000 0.627 133 A CB -0.396 18.506 19.000 -0.162 0.000 0.815 133 A HN 0.208 nan 8.150 nan 0.000 0.443 134 Q N 0.269 119.856 119.800 -0.354 0.000 2.079 134 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 134 Q C 2.020 177.914 176.000 -0.177 0.000 0.974 134 Q CA 2.299 57.931 55.803 -0.284 0.000 0.840 134 Q CB -0.319 28.144 28.738 -0.460 0.000 0.898 134 Q HN 0.671 nan 8.270 nan 0.000 0.430 135 K N -0.786 119.506 120.400 -0.179 0.000 2.026 135 K HA -0.114 4.206 4.320 0.000 0.000 0.208 135 K C 1.917 178.469 176.600 -0.079 0.000 1.048 135 K CA 1.229 57.449 56.287 -0.112 0.000 0.929 135 K CB -0.351 32.087 32.500 -0.104 0.000 0.713 135 K HN 0.231 nan 8.250 nan 0.000 0.439 136 A N 0.749 123.519 122.820 -0.083 0.000 1.892 136 A HA -0.159 4.161 4.320 0.000 0.000 0.218 136 A C 2.266 179.825 177.584 -0.041 0.000 1.188 136 A CA 1.945 53.949 52.037 -0.056 0.000 0.631 136 A CB -0.831 18.134 19.000 -0.057 0.000 0.822 136 A HN 0.202 nan 8.150 nan 0.000 0.447 137 V N 0.850 120.736 119.914 -0.046 0.000 2.343 137 V HA -0.224 3.897 4.120 0.000 0.000 0.247 137 V C 2.106 178.192 176.094 -0.013 0.000 1.051 137 V CA 2.073 64.358 62.300 -0.024 0.000 1.036 137 V CB -0.870 30.941 31.823 -0.020 0.000 0.654 137 V HN 0.559 nan 8.190 nan 0.000 0.451 138 N N -0.158 118.527 118.700 -0.025 0.000 2.512 138 N HA 0.010 4.751 4.740 0.000 0.000 0.183 138 N C 1.548 177.055 175.510 -0.005 0.000 1.073 138 N CA 0.839 53.880 53.050 -0.015 0.000 0.911 138 N CB -0.057 38.413 38.487 -0.028 0.000 0.964 138 N HN 0.419 nan 8.380 nan 0.000 0.447 139 L N 0.317 121.536 121.223 -0.008 0.000 2.446 139 L HA 0.092 4.432 4.340 0.000 0.000 0.219 139 L C 0.216 177.102 176.870 0.026 0.000 1.116 139 L CA 0.079 54.921 54.840 0.003 0.000 0.844 139 L CB 0.155 42.209 42.059 -0.007 0.000 0.970 139 L HN -0.158 nan 8.230 nan 0.000 0.457 140 V N 0.338 120.274 119.914 0.036 0.000 2.655 140 V HA -0.046 4.074 4.120 0.000 0.000 0.300 140 V C 0.901 177.065 176.094 0.117 0.000 1.044 140 V CA 0.024 62.375 62.300 0.085 0.000 1.095 140 V CB 1.215 33.082 31.823 0.074 0.000 0.952 140 V HN 0.206 nan 8.190 nan 0.000 0.485 141 S N 3.333 119.138 115.700 0.175 0.000 2.562 141 S HA 0.297 4.767 4.470 0.000 0.000 0.281 141 S C 1.288 175.926 174.600 0.062 0.000 1.333 141 S CA 0.182 58.435 58.200 0.088 0.000 1.052 141 S CB 0.476 63.693 63.200 0.028 0.000 0.884 141 S HN 0.885 nan 8.310 nan 0.000 0.506 142 F N 2.839 122.795 119.950 0.009 0.000 2.287 142 F HA -0.079 4.449 4.527 0.000 0.000 0.301 142 F C 2.006 177.766 175.800 -0.066 0.000 1.069 142 F CA 2.097 60.091 58.000 -0.010 0.000 1.372 142 F CB -1.374 37.617 39.000 -0.015 0.000 1.056 142 F HN 0.967 nan 8.300 nan 0.000 0.523 143 E N -1.016 119.089 120.200 -0.158 0.000 2.136 143 E HA -0.263 4.087 4.350 0.000 0.000 0.202 143 E C 1.237 177.594 176.600 -0.405 0.000 1.019 143 E CA 2.201 58.394 56.400 -0.346 0.000 0.819 143 E CB -0.454 28.896 29.700 -0.584 0.000 0.739 143 E HN 0.881 nan 8.360 nan 0.000 0.458 144 Y N 0.830 121.129 120.300 -0.001 0.000 2.683 144 Y HA 0.097 4.647 4.550 0.000 0.000 0.297 144 Y C 1.564 177.465 175.900 0.001 0.000 1.147 144 Y CA -0.165 57.935 58.100 0.000 0.000 1.274 144 Y CB -0.239 38.221 38.460 0.000 0.000 1.143 144 Y HN 0.007 nan 8.280 nan 0.000 0.527 145 K N -1.014 119.435 120.400 0.081 0.000 2.229 145 K HA -0.296 4.024 4.320 0.000 0.000 0.211 145 K C 1.359 177.996 176.600 0.062 0.000 1.044 145 K CA 2.331 58.650 56.287 0.055 0.000 0.935 145 K CB -1.234 31.277 32.500 0.019 0.000 0.732 145 K HN 0.302 nan 8.250 nan 0.000 0.478 146 V N 1.236 121.193 119.914 0.071 0.000 2.323 146 V HA -0.146 3.974 4.120 0.000 0.000 0.244 146 V C 2.533 178.663 176.094 0.060 0.000 1.041 146 V CA 1.982 64.317 62.300 0.058 0.000 1.025 146 V CB -0.421 31.433 31.823 0.052 0.000 0.656 146 V HN 0.311 nan 8.190 nan 0.000 0.451 147 K N 0.608 121.056 120.400 0.081 0.000 2.228 147 K HA -0.079 4.241 4.320 0.000 0.000 0.202 147 K C 2.022 178.645 176.600 0.039 0.000 1.051 147 K CA 1.187 57.503 56.287 0.048 0.000 0.960 147 K CB -0.367 32.149 32.500 0.027 0.000 0.743 147 K HN 0.406 nan 8.250 nan 0.000 0.458 148 K N 0.168 120.606 120.400 0.064 0.000 2.001 148 K HA -0.152 4.168 4.320 0.000 0.000 0.214 148 K C 2.018 178.639 176.600 0.036 0.000 1.050 148 K CA 2.089 58.406 56.287 0.050 0.000 0.934 148 K CB -0.130 32.411 32.500 0.069 0.000 0.718 148 K HN 0.078 nan 8.250 nan 0.000 0.443 149 M N 0.219 119.842 119.600 0.037 0.000 2.082 149 M HA -0.210 4.270 4.480 0.000 0.000 0.258 149 M C 2.183 178.499 176.300 0.027 0.000 1.069 149 M CA 1.614 56.932 55.300 0.030 0.000 1.102 149 M CB -0.424 32.193 32.600 0.027 0.000 1.336 149 M HN 0.013 nan 8.290 nan 0.000 0.404 150 V N 0.821 120.750 119.914 0.026 0.000 2.343 150 V HA -0.239 3.882 4.120 0.000 0.000 0.247 150 V C 2.340 178.447 176.094 0.022 0.000 1.051 150 V CA 1.661 63.973 62.300 0.021 0.000 1.036 150 V CB -0.684 31.149 31.823 0.018 0.000 0.654 150 V HN 0.451 nan 8.190 nan 0.000 0.451 151 L N -0.453 120.783 121.223 0.021 0.000 2.046 151 L HA -0.212 4.128 4.340 0.000 0.000 0.208 151 L C 2.655 179.548 176.870 0.038 0.000 1.077 151 L CA 1.603 56.457 54.840 0.025 0.000 0.747 151 L CB -0.566 41.502 42.059 0.014 0.000 0.896 151 L HN 0.346 nan 8.230 nan 0.000 0.432 152 Q N 0.628 120.448 119.800 0.034 0.000 2.050 152 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 152 Q C 1.996 178.026 176.000 0.050 0.000 0.980 152 Q CA 2.051 57.879 55.803 0.042 0.000 0.840 152 Q CB -0.126 28.632 28.738 0.033 0.000 0.898 152 Q HN 0.378 nan 8.270 nan 0.000 0.424 153 E N -0.171 120.052 120.200 0.037 0.000 2.077 153 E HA -0.164 4.187 4.350 0.000 0.000 0.193 153 E C 1.929 178.549 176.600 0.032 0.000 0.989 153 E CA 1.336 57.755 56.400 0.032 0.000 0.800 153 E CB -0.078 29.635 29.700 0.023 0.000 0.746 153 E HN 0.351 nan 8.360 nan 0.000 0.452 154 R N -0.192 120.328 120.500 0.033 0.000 2.105 154 R HA -0.092 4.248 4.340 0.000 0.000 0.239 154 R C 2.434 178.764 176.300 0.051 0.000 1.135 154 R CA 1.581 57.698 56.100 0.028 0.000 0.967 154 R CB -0.355 29.962 30.300 0.027 0.000 0.861 154 R HN 0.306 nan 8.270 nan 0.000 0.442 155 I N 0.813 121.447 120.570 0.107 0.000 2.163 155 I HA -0.266 3.904 4.170 0.000 0.000 0.240 155 I C 1.571 177.795 176.117 0.177 0.000 1.081 155 I CA 1.246 62.678 61.300 0.219 0.000 1.353 155 I CB -0.325 37.809 38.000 0.223 0.000 1.054 155 I HN 0.115 nan 8.210 nan 0.000 0.407 156 D N 1.010 121.477 120.400 0.112 0.000 2.172 156 D HA -0.200 4.440 4.640 0.000 0.000 0.196 156 D C 1.796 178.118 176.300 0.037 0.000 0.999 156 D CA 1.309 55.355 54.000 0.076 0.000 0.856 156 D CB -0.535 40.296 40.800 0.051 0.000 0.934 156 D HN 0.350 nan 8.370 nan 0.000 0.453 157 N N 0.162 118.871 118.700 0.014 0.000 2.106 157 N HA -0.091 4.649 4.740 0.000 0.000 0.188 157 N C 2.089 177.551 175.510 -0.079 0.000 1.029 157 N CA 0.433 53.469 53.050 -0.024 0.000 0.848 157 N CB -0.553 37.920 38.487 -0.024 0.000 1.007 157 N HN 0.078 nan 8.380 nan 0.000 0.423 158 V N 1.525 121.341 119.914 -0.164 0.000 2.469 158 V HA -0.180 3.941 4.120 0.000 0.000 0.251 158 V C 2.216 178.159 176.094 -0.252 0.000 1.064 158 V CA 1.198 63.256 62.300 -0.403 0.000 1.066 158 V CB -0.604 30.692 31.823 -0.879 0.000 0.667 158 V HN 0.229 nan 8.190 nan 0.000 0.461 159 L N 0.123 121.308 121.223 -0.063 0.000 2.109 159 L HA -0.110 4.231 4.340 0.000 0.000 0.207 159 L C 2.935 179.792 176.870 -0.021 0.000 1.086 159 L CA 1.835 56.667 54.840 -0.012 0.000 0.760 159 L CB -0.888 41.186 42.059 0.025 0.000 0.910 159 L HN 0.402 nan 8.230 nan 0.000 0.437 160 K N 0.099 120.487 120.400 -0.020 0.000 2.026 160 K HA -0.231 4.089 4.320 0.000 0.000 0.208 160 K C 1.964 178.559 176.600 -0.009 0.000 1.048 160 K CA 1.791 58.072 56.287 -0.011 0.000 0.929 160 K CB -1.039 31.456 32.500 -0.008 0.000 0.713 160 K HN 0.364 nan 8.250 nan 0.000 0.439 161 Q N -1.287 118.504 119.800 -0.014 0.000 2.133 161 Q HA 0.099 4.439 4.340 0.000 0.000 0.208 161 Q C 0.975 176.994 176.000 0.032 0.000 0.991 161 Q CA 1.545 57.358 55.803 0.016 0.000 0.867 161 Q CB -0.191 28.578 28.738 0.053 0.000 0.911 161 Q HN 0.917 nan 8.270 nan 0.000 0.417 162 G N -1.215 107.602 108.800 0.028 0.000 2.640 162 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 162 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 162 G C -1.167 173.778 174.900 0.075 0.000 1.229 162 G CA -0.954 44.167 45.100 0.035 0.000 0.796 162 G HN 0.071 nan 8.290 nan 0.000 0.654 163 L N 0.217 121.478 121.223 0.063 0.000 2.375 163 L HA 0.800 5.140 4.340 0.000 0.000 0.268 163 L C 0.806 177.721 176.870 0.075 0.000 1.058 163 L CA -1.206 53.695 54.840 0.103 0.000 0.803 163 L CB 1.800 43.923 42.059 0.108 0.000 1.212 163 L HN 1.044 nan 8.230 nan 0.000 0.451 164 V N -0.979 118.988 119.914 0.088 0.000 2.465 164 V HA 0.802 4.922 4.120 0.000 0.000 0.263 164 V C -0.060 176.064 176.094 0.051 0.000 0.981 164 V CA -0.067 62.261 62.300 0.046 0.000 0.838 164 V CB 0.422 32.249 31.823 0.008 0.000 1.068 164 V HN 1.100 nan 8.190 nan 0.000 0.458 165 R N 0.000 120.528 120.500 0.047 0.000 0.000 165 R HA 0.000 4.340 4.340 0.000 0.000 0.000 165 R CA 0.000 56.127 56.100 0.045 0.000 0.000 165 R CB 0.000 30.322 30.300 0.037 0.000 0.000 165 R HN 0.000 nan 8.270 nan 0.000 0.000