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 2aof_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.311 177.300 0.018 0.000 1.155 101 P CA 0.000 63.120 63.100 0.033 0.000 0.800 101 P CB 0.000 31.720 31.700 0.033 0.000 0.726 102 Q N 0.994 120.809 119.800 0.025 0.000 2.357 102 Q HA 0.626 4.963 4.340 -0.004 0.000 0.266 102 Q C -1.118 174.901 176.000 0.032 0.000 1.021 102 Q CA -0.582 55.237 55.803 0.025 0.000 0.784 102 Q CB 0.875 29.632 28.738 0.033 0.000 1.243 102 Q HN 0.383 nan 8.270 nan 0.000 0.465 103 I N 4.272 124.856 120.570 0.023 0.000 2.330 103 I HA 0.258 4.425 4.170 -0.004 0.000 0.289 103 I C 0.625 176.756 176.117 0.022 0.000 1.001 103 I CA -0.645 60.671 61.300 0.026 0.000 1.193 103 I CB 1.593 39.599 38.000 0.010 0.000 1.345 103 I HN 0.672 nan 8.210 nan 0.000 0.461 104 T N 3.633 118.220 114.554 0.056 0.000 2.788 104 T HA 0.468 4.816 4.350 -0.004 0.000 0.280 104 T C 0.432 175.107 174.700 -0.042 0.000 0.984 104 T CA -0.508 61.610 62.100 0.029 0.000 0.972 104 T CB 1.275 70.266 68.868 0.206 0.000 1.039 104 T HN 0.493 nan 8.240 nan 0.000 0.530 105 L N -0.556 120.521 121.223 -0.242 0.000 3.168 105 L HA 0.339 4.677 4.340 -0.004 0.000 0.277 105 L C 0.976 177.679 176.870 -0.279 0.000 1.245 105 L CA -0.566 54.129 54.840 -0.241 0.000 1.035 105 L CB -0.083 41.814 42.059 -0.271 0.000 1.399 105 L HN 0.755 nan 8.230 nan 0.000 0.580 106 W N 1.695 122.990 121.300 -0.009 0.000 2.425 106 W HA -0.069 4.589 4.660 -0.003 0.000 0.277 106 W C 1.420 177.933 176.519 -0.009 0.000 1.231 106 W CA 0.411 57.751 57.345 -0.009 0.000 1.248 106 W CB 0.137 29.593 29.460 -0.007 0.000 1.117 106 W HN 0.068 nan 8.180 nan 0.000 0.568 107 K N 0.416 120.921 120.400 0.174 0.000 2.306 107 K HA 0.518 4.835 4.320 -0.004 0.000 0.236 107 K C -0.231 176.393 176.600 0.039 0.000 1.013 107 K CA -0.989 55.355 56.287 0.095 0.000 0.857 107 K CB 1.003 33.559 32.500 0.093 0.000 1.214 107 K HN -0.201 nan 8.250 nan 0.000 0.449 108 R N 1.338 121.852 120.500 0.023 0.000 2.570 108 R HA 0.066 4.403 4.340 -0.004 0.000 0.277 108 R C -1.882 174.422 176.300 0.006 0.000 1.039 108 R CA -1.183 54.920 56.100 0.004 0.000 1.065 108 R CB 0.068 30.370 30.300 0.003 0.000 0.964 108 R HN 0.458 nan 8.270 nan 0.000 0.428 109 P HA 0.060 nan 4.420 nan 0.000 0.237 109 P C -0.689 176.610 177.300 -0.001 0.000 1.788 109 P CA 0.208 63.306 63.100 -0.002 0.000 1.061 109 P CB 0.099 31.790 31.700 -0.015 0.000 1.967 110 L N 2.977 124.203 121.223 0.005 0.000 2.326 110 L HA 0.463 4.801 4.340 -0.004 0.000 0.278 110 L C 0.928 177.803 176.870 0.008 0.000 1.092 110 L CA -0.704 54.139 54.840 0.005 0.000 0.810 110 L CB 1.457 43.520 42.059 0.007 0.000 1.153 110 L HN 0.118 nan 8.230 nan 0.000 0.439 111 V N -0.654 119.265 119.914 0.007 0.000 3.130 111 V HA 0.606 4.724 4.120 -0.004 0.000 0.310 111 V C -0.159 175.942 176.094 0.011 0.000 1.158 111 V CA -0.665 61.642 62.300 0.012 0.000 1.029 111 V CB 1.948 33.778 31.823 0.012 0.000 1.057 111 V HN 0.631 nan 8.190 nan 0.000 0.436 112 T N 3.826 118.389 114.554 0.016 0.000 2.845 112 T HA 0.687 5.035 4.350 -0.004 0.000 0.288 112 T C 0.004 174.713 174.700 0.016 0.000 0.980 112 T CA 0.069 62.177 62.100 0.013 0.000 1.071 112 T CB 0.660 69.536 68.868 0.013 0.000 0.941 112 T HN 0.946 nan 8.240 nan 0.000 0.487 113 I N -0.213 120.363 120.570 0.010 0.000 2.797 113 I HA 0.799 4.967 4.170 -0.004 0.000 0.307 113 I C -0.605 175.515 176.117 0.005 0.000 1.033 113 I CA -1.241 60.065 61.300 0.010 0.000 1.071 113 I CB 2.073 40.077 38.000 0.006 0.000 1.255 113 I HN 0.382 nan 8.210 nan 0.000 0.445 114 K N 4.815 125.218 120.400 0.005 0.000 2.426 114 K HA 0.688 5.006 4.320 -0.004 0.000 0.254 114 K C -1.920 174.676 176.600 -0.006 0.000 0.936 114 K CA -0.660 55.626 56.287 -0.002 0.000 0.801 114 K CB 2.223 34.724 32.500 0.000 0.000 1.139 114 K HN 0.837 nan 8.250 nan 0.000 0.424 115 I N 2.820 123.381 120.570 -0.016 0.000 2.607 115 I HA 0.374 4.542 4.170 -0.004 0.000 0.290 115 I C 0.342 176.439 176.117 -0.034 0.000 1.129 115 I CA 0.075 61.359 61.300 -0.025 0.000 1.042 115 I CB 1.842 39.823 38.000 -0.032 0.000 1.242 115 I HN 0.892 nan 8.210 nan 0.000 0.421 116 G N 4.533 113.311 108.800 -0.036 0.000 2.225 116 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.267 116 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.267 116 G C 1.049 175.933 174.900 -0.027 0.000 1.024 116 G CA 0.509 45.586 45.100 -0.038 0.000 0.784 116 G HN 2.072 nan 8.290 nan 0.000 0.507 117 G N -2.115 106.673 108.800 -0.019 0.000 2.184 117 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.264 117 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.264 117 G C 0.179 175.071 174.900 -0.014 0.000 0.975 117 G CA 1.217 46.309 45.100 -0.014 0.000 0.642 117 G HN 1.393 nan 8.290 nan 0.000 0.536 118 Q N -0.310 119.480 119.800 -0.017 0.000 2.342 118 Q HA 0.725 5.063 4.340 -0.004 0.000 0.267 118 Q C 0.117 176.109 176.000 -0.013 0.000 1.038 118 Q CA -0.883 54.910 55.803 -0.016 0.000 0.832 118 Q CB 2.084 30.810 28.738 -0.021 0.000 1.323 118 Q HN 0.307 nan 8.270 nan 0.000 0.448 119 L N 2.305 123.523 121.223 -0.009 0.000 2.349 119 L HA 0.446 4.783 4.340 -0.004 0.000 0.275 119 L C -0.084 176.781 176.870 -0.008 0.000 1.115 119 L CA -0.052 54.785 54.840 -0.006 0.000 0.820 119 L CB 0.422 42.479 42.059 -0.003 0.000 1.135 119 L HN 0.500 nan 8.230 nan 0.000 0.445 120 K N 1.986 122.382 120.400 -0.007 0.000 2.480 120 K HA 0.460 4.778 4.320 -0.004 0.000 0.258 120 K C -1.215 175.383 176.600 -0.004 0.000 0.990 120 K CA -1.036 55.246 56.287 -0.008 0.000 0.857 120 K CB 2.274 34.766 32.500 -0.013 0.000 1.384 120 K HN 0.331 nan 8.250 nan 0.000 0.446 121 E N 0.786 120.983 120.200 -0.004 0.000 2.231 121 E HA 0.590 4.938 4.350 -0.004 0.000 0.277 121 E C -0.990 175.608 176.600 -0.003 0.000 0.999 121 E CA -0.479 55.920 56.400 -0.001 0.000 0.827 121 E CB 1.889 31.589 29.700 -0.001 0.000 1.101 121 E HN 0.662 nan 8.360 nan 0.000 0.393 122 A N 2.842 125.661 122.820 -0.002 0.000 2.587 122 A HA 0.584 4.901 4.320 -0.004 0.000 0.293 122 A C -1.169 176.412 177.584 -0.004 0.000 1.087 122 A CA -0.704 51.331 52.037 -0.004 0.000 0.692 122 A CB 1.098 20.095 19.000 -0.004 0.000 1.291 122 A HN 0.511 nan 8.150 nan 0.000 0.407 123 L N 1.787 123.006 121.223 -0.007 0.000 2.265 123 L HA 0.344 4.682 4.340 -0.004 0.000 0.288 123 L C -0.613 176.250 176.870 -0.011 0.000 1.058 123 L CA -0.478 54.356 54.840 -0.009 0.000 0.809 123 L CB 1.022 43.074 42.059 -0.012 0.000 1.179 123 L HN 0.609 nan 8.230 nan 0.000 0.429 124 L N 4.147 125.362 121.223 -0.013 0.000 2.456 124 L HA 0.143 4.481 4.340 -0.004 0.000 0.277 124 L C -0.236 176.622 176.870 -0.020 0.000 1.124 124 L CA 0.165 54.994 54.840 -0.017 0.000 0.880 124 L CB 0.229 42.275 42.059 -0.021 0.000 1.192 124 L HN 0.524 nan 8.230 nan 0.000 0.463 125 D N 1.970 122.359 120.400 -0.018 0.000 2.420 125 D HA 0.105 4.742 4.640 -0.004 0.000 0.255 125 D C 1.152 177.442 176.300 -0.017 0.000 1.185 125 D CA -0.388 53.600 54.000 -0.019 0.000 0.904 125 D CB 1.392 42.181 40.800 -0.017 0.000 1.102 125 D HN 0.573 nan 8.370 nan 0.000 0.534 126 T N -0.363 114.180 114.554 -0.019 0.000 3.035 126 T HA 0.024 4.372 4.350 -0.004 0.000 0.268 126 T C 1.657 176.350 174.700 -0.012 0.000 1.109 126 T CA 0.648 62.740 62.100 -0.013 0.000 1.119 126 T CB 0.082 68.944 68.868 -0.011 0.000 0.900 126 T HN 0.291 nan 8.240 nan 0.000 0.503 127 G N 0.535 109.324 108.800 -0.018 0.000 3.088 127 G HA2 0.519 4.477 3.960 -0.004 0.000 0.212 127 G HA3 0.519 4.477 3.960 -0.004 0.000 0.212 127 G C 0.357 175.248 174.900 -0.015 0.000 1.173 127 G CA -0.004 45.085 45.100 -0.018 0.000 0.779 127 G HN 0.809 nan 8.290 nan 0.000 0.540 128 A N 0.259 123.073 122.820 -0.011 0.000 2.303 128 A HA 0.548 4.865 4.320 -0.004 0.000 0.320 128 A C 0.626 178.210 177.584 0.000 0.000 1.192 128 A CA -0.514 51.519 52.037 -0.007 0.000 0.821 128 A CB 1.017 20.013 19.000 -0.007 0.000 1.188 128 A HN 0.031 nan 8.150 nan 0.000 0.492 129 D N 0.886 121.290 120.400 0.006 0.000 2.144 129 D HA -0.045 4.593 4.640 -0.004 0.000 0.200 129 D C 0.002 176.311 176.300 0.014 0.000 0.978 129 D CA 1.602 55.609 54.000 0.012 0.000 0.833 129 D CB 0.272 41.083 40.800 0.018 0.000 0.961 129 D HN 0.636 nan 8.370 nan 0.000 0.470 130 D N -0.804 119.606 120.400 0.016 0.000 2.493 130 D HA 0.260 4.898 4.640 -0.004 0.000 0.239 130 D C -0.436 175.874 176.300 0.017 0.000 1.049 130 D CA -0.377 53.636 54.000 0.021 0.000 1.008 130 D CB 1.631 42.449 40.800 0.029 0.000 1.398 130 D HN -0.277 nan 8.370 nan 0.000 0.513 131 T N 0.585 115.151 114.554 0.021 0.000 2.767 131 T HA 0.474 4.822 4.350 -0.004 0.000 0.288 131 T C -0.182 174.531 174.700 0.021 0.000 0.963 131 T CA -0.461 61.650 62.100 0.018 0.000 1.019 131 T CB 0.863 69.743 68.868 0.020 0.000 0.923 131 T HN 0.055 nan 8.240 nan 0.000 0.468 132 V N 5.671 125.593 119.914 0.012 0.000 2.577 132 V HA 0.609 4.726 4.120 -0.004 0.000 0.303 132 V C -0.137 175.957 176.094 0.001 0.000 1.042 132 V CA -1.046 61.261 62.300 0.011 0.000 0.872 132 V CB 1.410 33.236 31.823 0.007 0.000 0.998 132 V HN 0.880 nan 8.190 nan 0.000 0.423 133 I N 0.842 121.411 120.570 -0.002 0.000 2.740 133 I HA 0.771 4.939 4.170 -0.004 0.000 0.303 133 I C 0.221 176.325 176.117 -0.021 0.000 1.044 133 I CA -0.790 60.502 61.300 -0.014 0.000 1.064 133 I CB 2.087 40.075 38.000 -0.020 0.000 1.249 133 I HN 0.845 nan 8.210 nan 0.000 0.433 134 E N 3.767 123.953 120.200 -0.024 0.000 2.422 134 E HA 0.052 4.400 4.350 -0.004 0.000 0.260 134 E C -0.707 175.869 176.600 -0.039 0.000 1.108 134 E CA -0.519 55.864 56.400 -0.028 0.000 0.943 134 E CB 0.509 30.194 29.700 -0.024 0.000 0.961 134 E HN 0.512 nan 8.360 nan 0.000 0.443 135 E N 1.921 122.097 120.200 -0.041 0.000 2.765 135 E HA -0.065 4.283 4.350 -0.004 0.000 0.256 135 E C 0.093 176.659 176.600 -0.056 0.000 0.935 135 E CA 1.024 57.393 56.400 -0.052 0.000 0.954 135 E CB -0.153 29.519 29.700 -0.046 0.000 0.908 135 E HN 0.552 nan 8.360 nan 0.000 0.500 136 M N -0.767 118.787 119.600 -0.076 0.000 2.833 136 M HA 0.364 4.841 4.480 -0.004 0.000 0.270 136 M C -0.684 175.546 176.300 -0.117 0.000 1.209 136 M CA -0.979 54.270 55.300 -0.084 0.000 0.826 136 M CB 1.983 34.530 32.600 -0.087 0.000 1.657 136 M HN 0.112 nan 8.290 nan 0.000 0.492 137 S N 1.115 116.749 115.700 -0.109 0.000 2.499 137 S HA 0.781 5.249 4.470 -0.004 0.000 0.279 137 S C -1.033 173.442 174.600 -0.208 0.000 1.219 137 S CA -0.605 57.520 58.200 -0.125 0.000 1.062 137 S CB 0.326 63.487 63.200 -0.064 0.000 0.978 137 S HN 0.623 nan 8.310 nan 0.000 0.489 138 L N 5.223 126.235 121.223 -0.351 0.000 2.354 138 L HA 0.628 4.966 4.340 -0.004 0.000 0.264 138 L C -2.060 174.672 176.870 -0.229 0.000 1.008 138 L CA -2.262 52.308 54.840 -0.450 0.000 0.819 138 L CB 2.365 43.835 42.059 -0.981 0.000 1.339 138 L HN 0.559 nan 8.230 nan 0.000 0.420 139 P HA 0.441 nan 4.420 nan 0.000 0.276 139 P C -0.019 177.392 177.300 0.185 0.000 1.244 139 P CA 0.179 63.310 63.100 0.051 0.000 0.801 139 P CB 1.363 33.081 31.700 0.031 0.000 1.006 140 G N 0.948 109.866 108.800 0.196 0.000 2.660 140 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.215 140 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.215 140 G C -0.790 174.270 174.900 0.266 0.000 1.345 140 G CA -0.802 44.420 45.100 0.203 0.000 0.877 140 G HN 0.711 nan 8.290 nan 0.000 0.549 141 R N -0.071 120.526 120.500 0.161 0.000 2.500 141 R HA 0.546 4.884 4.340 -0.004 0.000 0.275 141 R C 0.352 176.664 176.300 0.021 0.000 1.051 141 R CA 0.008 56.146 56.100 0.063 0.000 1.088 141 R CB 0.918 31.193 30.300 -0.042 0.000 1.063 141 R HN 0.713 nan 8.270 nan 0.000 0.511 142 W N 1.044 122.181 121.300 -0.271 0.000 2.820 142 W HA 0.577 5.235 4.660 -0.005 0.000 0.350 142 W C -1.056 175.313 176.519 -0.252 0.000 1.116 142 W CA -0.985 56.068 57.345 -0.487 0.000 1.146 142 W CB 0.749 29.664 29.460 -0.908 0.000 1.433 142 W HN 0.199 nan 8.180 nan 0.000 0.561 143 K N 1.877 122.290 120.400 0.021 0.000 2.328 143 K HA 0.469 4.787 4.320 -0.004 0.000 0.246 143 K C -2.486 174.218 176.600 0.174 0.000 0.955 143 K CA -1.787 54.474 56.287 -0.043 0.000 0.817 143 K CB 2.830 35.305 32.500 -0.041 0.000 1.208 143 K HN 0.131 nan 8.250 nan 0.000 0.432 144 P HA 0.261 nan 4.420 nan 0.000 0.278 144 P C -1.240 176.132 177.300 0.120 0.000 1.238 144 P CA -0.354 62.866 63.100 0.200 0.000 0.794 144 P CB 1.120 32.883 31.700 0.105 0.000 0.955 145 K N 1.803 122.274 120.400 0.119 0.000 2.542 145 K HA 0.583 4.901 4.320 -0.004 0.000 0.259 145 K C -1.494 175.154 176.600 0.080 0.000 0.932 145 K CA -0.763 55.573 56.287 0.081 0.000 0.820 145 K CB 1.713 34.257 32.500 0.074 0.000 1.345 145 K HN 0.302 nan 8.250 nan 0.000 0.432 146 M N 6.004 125.649 119.600 0.075 0.000 2.227 146 M HA 0.535 5.013 4.480 -0.004 0.000 0.335 146 M C -1.301 175.083 176.300 0.140 0.000 1.053 146 M CA -0.697 54.662 55.300 0.099 0.000 0.973 146 M CB 1.069 33.706 32.600 0.061 0.000 1.623 146 M HN 0.564 nan 8.290 nan 0.000 0.434 147 I N 1.107 121.780 120.570 0.171 0.000 2.740 147 I HA 1.033 5.201 4.170 -0.004 0.000 0.303 147 I C -0.231 175.999 176.117 0.189 0.000 1.044 147 I CA -0.988 60.409 61.300 0.162 0.000 1.064 147 I CB 2.251 40.299 38.000 0.079 0.000 1.249 147 I HN 0.699 nan 8.210 nan 0.000 0.433 148 G N 1.690 110.535 108.800 0.075 0.000 2.420 148 G HA2 0.741 4.698 3.960 -0.004 0.000 0.331 148 G HA3 0.741 4.698 3.960 -0.004 0.000 0.331 148 G C -0.690 174.072 174.900 -0.230 0.000 1.168 148 G CA -0.658 44.266 45.100 -0.295 0.000 0.936 148 G HN 1.092 nan 8.290 nan 0.000 0.479 149 G N -0.249 108.363 108.800 -0.313 0.000 3.022 149 G HA2 0.518 4.475 3.960 -0.004 0.000 0.284 149 G HA3 0.518 4.475 3.960 -0.004 0.000 0.284 149 G C -0.871 173.906 174.900 -0.206 0.000 1.375 149 G CA -0.951 44.037 45.100 -0.188 0.000 0.902 149 G HN 0.747 nan 8.290 nan 0.000 0.538 150 I N 0.488 120.979 120.570 -0.131 0.000 2.710 150 I HA 0.360 4.527 4.170 -0.004 0.000 0.286 150 I C 1.464 177.509 176.117 -0.120 0.000 1.181 150 I CA 2.386 63.620 61.300 -0.110 0.000 1.430 150 I CB 1.003 38.959 38.000 -0.073 0.000 1.367 150 I HN 1.341 nan 8.210 nan 0.000 0.577 151 G N 3.543 112.276 108.800 -0.112 0.000 2.397 151 G HA2 0.050 4.008 3.960 -0.004 0.000 0.211 151 G HA3 0.050 4.008 3.960 -0.004 0.000 0.211 151 G C 0.624 175.446 174.900 -0.130 0.000 1.077 151 G CA -0.190 44.851 45.100 -0.098 0.000 0.649 151 G HN 1.839 nan 8.290 nan 0.000 0.511 152 G N -1.106 107.539 108.800 -0.258 0.000 2.278 152 G HA2 0.492 4.450 3.960 -0.004 0.000 0.265 152 G HA3 0.492 4.450 3.960 -0.004 0.000 0.265 152 G C -0.970 173.594 174.900 -0.560 0.000 1.329 152 G CA -0.121 44.767 45.100 -0.353 0.000 1.017 152 G HN 1.094 nan 8.290 nan 0.000 0.472 153 F N 0.821 120.772 119.950 0.002 0.000 2.492 153 F HA 0.826 5.352 4.527 -0.001 0.000 0.327 153 F C 0.861 176.663 175.800 0.004 0.000 1.079 153 F CA -0.667 57.335 58.000 0.004 0.000 0.967 153 F CB 2.002 41.006 39.000 0.006 0.000 1.169 153 F HN 0.639 nan 8.300 nan 0.000 0.472 154 I N -1.195 119.477 120.570 0.171 0.000 2.828 154 I HA 0.588 4.756 4.170 -0.004 0.000 0.302 154 I C -1.338 174.840 176.117 0.102 0.000 1.101 154 I CA -1.195 60.168 61.300 0.105 0.000 1.031 154 I CB 2.383 40.410 38.000 0.046 0.000 1.231 154 I HN 0.409 nan 8.210 nan 0.000 0.427 155 K N 3.585 124.028 120.400 0.071 0.000 2.205 155 K HA 0.625 4.943 4.320 -0.004 0.000 0.279 155 K C -0.514 176.103 176.600 0.028 0.000 1.027 155 K CA -0.640 55.683 56.287 0.061 0.000 0.932 155 K CB 2.081 34.618 32.500 0.062 0.000 1.032 155 K HN 0.602 nan 8.250 nan 0.000 0.466 156 V N -0.480 119.450 119.914 0.027 0.000 3.141 156 V HA 0.558 4.676 4.120 -0.004 0.000 0.312 156 V C -0.743 175.316 176.094 -0.059 0.000 1.157 156 V CA -1.389 60.897 62.300 -0.023 0.000 1.041 156 V CB 1.876 33.703 31.823 0.006 0.000 1.071 156 V HN 0.675 nan 8.190 nan 0.000 0.441 157 R N 1.506 121.897 120.500 -0.182 0.000 2.229 157 R HA 0.458 4.796 4.340 -0.004 0.000 0.328 157 R C -0.626 175.633 176.300 -0.068 0.000 1.009 157 R CA -0.385 55.535 56.100 -0.301 0.000 0.864 157 R CB 1.629 31.403 30.300 -0.877 0.000 1.085 157 R HN 0.885 nan 8.270 nan 0.000 0.453 158 Q N 3.500 123.318 119.800 0.030 0.000 2.331 158 Q HA 0.195 4.533 4.340 -0.004 0.000 0.257 158 Q C -1.439 174.524 176.000 -0.061 0.000 0.957 158 Q CA -0.414 55.413 55.803 0.040 0.000 0.923 158 Q CB 0.698 29.477 28.738 0.069 0.000 1.212 158 Q HN 0.499 nan 8.270 nan 0.000 0.443 159 Y N 2.444 122.809 120.300 0.109 0.000 2.335 159 Y HA 0.320 4.869 4.550 -0.003 0.000 0.338 159 Y C -0.231 175.710 175.900 0.069 0.000 0.977 159 Y CA -0.805 57.357 58.100 0.103 0.000 1.114 159 Y CB 1.516 40.020 38.460 0.074 0.000 1.182 159 Y HN 0.592 nan 8.280 nan 0.000 0.463 160 D N 1.741 122.254 120.400 0.188 0.000 2.268 160 D HA 0.164 4.802 4.640 -0.004 0.000 0.249 160 D C -0.195 176.171 176.300 0.111 0.000 1.008 160 D CA -0.454 53.618 54.000 0.120 0.000 0.939 160 D CB 1.462 42.309 40.800 0.078 0.000 1.170 160 D HN 0.615 nan 8.370 nan 0.000 0.468 161 Q N 0.023 119.870 119.800 0.078 0.000 2.468 161 Q HA -0.167 4.171 4.340 -0.004 0.000 0.289 161 Q C -0.844 175.191 176.000 0.059 0.000 1.299 161 Q CA 0.245 56.084 55.803 0.060 0.000 0.838 161 Q CB -0.592 28.177 28.738 0.053 0.000 1.195 161 Q HN 0.352 nan 8.270 nan 0.000 0.456 162 I N 1.386 121.992 120.570 0.060 0.000 2.365 162 I HA 0.233 4.401 4.170 -0.004 0.000 0.291 162 I C 0.957 177.089 176.117 0.025 0.000 1.004 162 I CA -0.348 60.975 61.300 0.039 0.000 1.311 162 I CB 0.918 38.938 38.000 0.034 0.000 1.401 162 I HN 0.196 nan 8.210 nan 0.000 0.491 163 I N 7.186 127.764 120.570 0.014 0.000 2.471 163 I HA 0.253 4.421 4.170 -0.004 0.000 0.286 163 I C 0.148 176.269 176.117 0.006 0.000 1.079 163 I CA 0.311 61.618 61.300 0.012 0.000 1.398 163 I CB 0.621 38.626 38.000 0.008 0.000 1.403 163 I HN 0.440 nan 8.210 nan 0.000 0.530 164 I N 6.212 126.790 120.570 0.012 0.000 2.692 164 I HA 0.332 4.499 4.170 -0.004 0.000 0.293 164 I C -1.066 175.063 176.117 0.021 0.000 1.200 164 I CA -0.405 60.902 61.300 0.011 0.000 1.036 164 I CB 2.061 40.067 38.000 0.010 0.000 1.258 164 I HN 0.609 nan 8.210 nan 0.000 0.421 165 E N 7.308 127.521 120.200 0.020 0.000 2.179 165 E HA 0.570 4.918 4.350 -0.004 0.000 0.275 165 E C -1.479 175.146 176.600 0.041 0.000 0.945 165 E CA -0.730 55.690 56.400 0.034 0.000 0.792 165 E CB 1.638 31.352 29.700 0.022 0.000 1.125 165 E HN 0.547 nan 8.360 nan 0.000 0.397 166 I N 3.740 124.350 120.570 0.068 0.000 2.448 166 I HA 0.313 4.481 4.170 -0.004 0.000 0.281 166 I C 0.195 176.372 176.117 0.100 0.000 1.027 166 I CA -0.388 60.948 61.300 0.060 0.000 1.111 166 I CB 1.716 39.737 38.000 0.036 0.000 1.236 166 I HN 0.788 nan 8.210 nan 0.000 0.452 167 A N 4.702 127.569 122.820 0.079 0.000 2.783 167 A HA -0.096 4.222 4.320 -0.004 0.000 0.292 167 A C 1.538 179.236 177.584 0.191 0.000 1.495 167 A CA 1.078 53.181 52.037 0.110 0.000 0.787 167 A CB -1.848 17.203 19.000 0.085 0.000 1.017 167 A HN 1.863 nan 8.150 nan 0.000 0.516 168 G N -2.515 106.354 108.800 0.114 0.000 2.199 168 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.254 168 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.254 168 G C -0.029 174.854 174.900 -0.029 0.000 0.982 168 G CA 0.654 45.779 45.100 0.041 0.000 0.632 168 G HN 1.515 nan 8.290 nan 0.000 0.529 169 H N 0.968 120.040 119.070 0.003 0.000 2.489 169 H HA 0.380 4.934 4.556 -0.004 0.000 0.322 169 H C 0.142 175.472 175.328 0.004 0.000 1.091 169 H CA -0.376 55.674 56.048 0.004 0.000 1.291 169 H CB 1.050 30.814 29.762 0.005 0.000 1.436 169 H HN 0.205 nan 8.280 nan 0.000 0.480 170 K N 1.835 122.280 120.400 0.075 0.000 2.249 170 K HA 0.527 4.845 4.320 -0.004 0.000 0.280 170 K C -0.431 176.203 176.600 0.057 0.000 1.033 170 K CA -0.373 55.942 56.287 0.048 0.000 0.946 170 K CB 1.179 33.690 32.500 0.018 0.000 1.005 170 K HN 0.589 nan 8.250 nan 0.000 0.469 171 A N 3.277 126.123 122.820 0.045 0.000 2.515 171 A HA 0.775 5.093 4.320 -0.004 0.000 0.296 171 A C -1.135 176.467 177.584 0.030 0.000 1.094 171 A CA -0.854 51.205 52.037 0.038 0.000 0.718 171 A CB 1.027 20.049 19.000 0.038 0.000 1.307 171 A HN 0.677 nan 8.150 nan 0.000 0.408 172 I N 0.965 121.552 120.570 0.029 0.000 2.529 172 I HA 0.632 4.800 4.170 -0.004 0.000 0.284 172 I C 0.315 176.451 176.117 0.032 0.000 1.088 172 I CA -0.154 61.163 61.300 0.028 0.000 1.062 172 I CB 1.952 39.968 38.000 0.026 0.000 1.218 172 I HN 1.010 nan 8.210 nan 0.000 0.442 173 G N 3.173 111.995 108.800 0.037 0.000 2.490 173 G HA2 0.364 4.322 3.960 -0.004 0.000 0.308 173 G HA3 0.364 4.322 3.960 -0.004 0.000 0.308 173 G C -1.279 173.654 174.900 0.055 0.000 1.286 173 G CA -0.462 44.663 45.100 0.042 0.000 0.825 173 G HN 0.268 nan 8.290 nan 0.000 0.479 174 T N 0.445 115.033 114.554 0.056 0.000 2.851 174 T HA 0.509 4.857 4.350 -0.004 0.000 0.298 174 T C -0.207 174.539 174.700 0.076 0.000 0.977 174 T CA 0.067 62.212 62.100 0.075 0.000 1.126 174 T CB 1.196 70.103 68.868 0.065 0.000 0.916 174 T HN 0.535 nan 8.240 nan 0.000 0.529 175 V N 5.280 125.259 119.914 0.108 0.000 2.531 175 V HA 0.426 4.544 4.120 -0.004 0.000 0.301 175 V C -0.177 176.005 176.094 0.145 0.000 1.034 175 V CA -0.925 61.433 62.300 0.096 0.000 0.865 175 V CB 1.644 33.505 31.823 0.062 0.000 0.995 175 V HN 0.717 nan 8.190 nan 0.000 0.424 176 L N 4.992 126.273 121.223 0.098 0.000 2.307 176 L HA 0.679 5.017 4.340 -0.004 0.000 0.282 176 L C -0.587 176.324 176.870 0.069 0.000 1.051 176 L CA -0.721 54.173 54.840 0.091 0.000 0.804 176 L CB 1.651 43.743 42.059 0.056 0.000 1.197 176 L HN 0.332 nan 8.230 nan 0.000 0.431 177 V N 2.072 122.027 119.914 0.068 0.000 2.487 177 V HA 0.935 5.053 4.120 -0.004 0.000 0.298 177 V C 0.357 176.429 176.094 -0.038 0.000 1.028 177 V CA -0.219 62.090 62.300 0.014 0.000 0.860 177 V CB 1.343 33.185 31.823 0.032 0.000 0.991 177 V HN 1.023 nan 8.190 nan 0.000 0.427 178 G N 5.089 113.866 108.800 -0.037 0.000 2.341 178 G HA2 0.455 4.412 3.960 -0.004 0.000 0.299 178 G HA3 0.455 4.412 3.960 -0.004 0.000 0.299 178 G C -3.178 171.705 174.900 -0.030 0.000 1.274 178 G CA -0.516 44.557 45.100 -0.045 0.000 0.853 178 G HN 0.391 nan 8.290 nan 0.000 0.493 179 P HA 0.212 nan 4.420 nan 0.000 0.220 179 P C 0.184 177.475 177.300 -0.014 0.000 1.806 179 P CA 0.184 63.274 63.100 -0.017 0.000 0.976 179 P CB 0.024 31.717 31.700 -0.012 0.000 1.952 180 T N 1.755 116.300 114.554 -0.015 0.000 2.907 180 T HA 0.258 4.606 4.350 -0.004 0.000 0.298 180 T C -1.404 173.286 174.700 -0.016 0.000 1.017 180 T CA -1.603 60.488 62.100 -0.016 0.000 1.118 180 T CB 0.479 69.338 68.868 -0.014 0.000 0.948 180 T HN 0.012 nan 8.240 nan 0.000 0.531 181 P HA 0.291 nan 4.420 nan 0.000 0.233 181 P C -0.501 176.790 177.300 -0.015 0.000 1.167 181 P CA 0.202 63.292 63.100 -0.016 0.000 0.770 181 P CB 0.283 31.972 31.700 -0.018 0.000 0.837 182 A N -0.910 121.901 122.820 -0.015 0.000 2.604 182 A HA 0.469 4.786 4.320 -0.004 0.000 0.295 182 A C -1.139 176.437 177.584 -0.013 0.000 1.067 182 A CA -0.757 51.272 52.037 -0.014 0.000 0.683 182 A CB 0.718 19.710 19.000 -0.013 0.000 1.281 182 A HN -0.224 nan 8.150 nan 0.000 0.407 183 N N 0.688 119.380 118.700 -0.012 0.000 2.475 183 N HA 0.428 5.166 4.740 -0.004 0.000 0.267 183 N C -0.880 174.624 175.510 -0.009 0.000 1.169 183 N CA 0.591 53.635 53.050 -0.011 0.000 0.947 183 N CB 0.492 38.973 38.487 -0.011 0.000 1.061 183 N HN 0.542 nan 8.380 nan 0.000 0.466 184 I N 2.841 123.406 120.570 -0.008 0.000 2.498 184 I HA 0.295 4.463 4.170 -0.004 0.000 0.290 184 I C -0.429 175.686 176.117 -0.004 0.000 1.032 184 I CA -0.767 60.529 61.300 -0.007 0.000 1.073 184 I CB 1.926 39.920 38.000 -0.009 0.000 1.251 184 I HN 0.157 nan 8.210 nan 0.000 0.426 185 I N 5.207 125.774 120.570 -0.005 0.000 2.297 185 I HA 0.393 4.561 4.170 -0.004 0.000 0.291 185 I C 0.825 176.939 176.117 -0.004 0.000 1.033 185 I CA -0.020 61.278 61.300 -0.003 0.000 1.253 185 I CB 0.426 38.423 38.000 -0.005 0.000 1.396 185 I HN 0.631 nan 8.210 nan 0.000 0.476 186 G N 5.746 114.546 108.800 0.001 0.000 2.557 186 G HA2 0.395 4.353 3.960 -0.004 0.000 0.302 186 G HA3 0.395 4.353 3.960 -0.004 0.000 0.302 186 G C 0.838 175.739 174.900 0.001 0.000 1.311 186 G CA -0.538 44.563 45.100 0.001 0.000 1.030 186 G HN 0.559 nan 8.290 nan 0.000 0.509 187 R N 0.119 120.621 120.500 0.002 0.000 2.152 187 R HA -0.117 4.221 4.340 -0.004 0.000 0.232 187 R C 2.379 178.682 176.300 0.006 0.000 1.117 187 R CA 1.302 57.403 56.100 0.002 0.000 0.981 187 R CB -0.138 30.164 30.300 0.004 0.000 0.870 187 R HN 0.692 nan 8.270 nan 0.000 0.451 188 N N 1.306 120.012 118.700 0.011 0.000 2.149 188 N HA -0.195 4.543 4.740 -0.004 0.000 0.188 188 N C 1.538 177.056 175.510 0.014 0.000 1.019 188 N CA 1.500 54.559 53.050 0.015 0.000 0.857 188 N CB -0.284 38.216 38.487 0.021 0.000 0.997 188 N HN 0.294 nan 8.380 nan 0.000 0.426 189 L N -0.212 121.018 121.223 0.011 0.000 2.408 189 L HA 0.217 4.554 4.340 -0.004 0.000 0.215 189 L C 2.439 179.309 176.870 0.000 0.000 1.081 189 L CA -0.004 54.842 54.840 0.010 0.000 0.840 189 L CB -0.177 41.889 42.059 0.013 0.000 1.002 189 L HN -0.014 nan 8.230 nan 0.000 0.468 190 L N 0.281 121.500 121.223 -0.007 0.000 2.079 190 L HA -0.202 4.135 4.340 -0.004 0.000 0.210 190 L C 2.836 179.695 176.870 -0.019 0.000 1.081 190 L CA 2.010 56.838 54.840 -0.020 0.000 0.752 190 L CB -1.033 41.014 42.059 -0.019 0.000 0.896 190 L HN 0.453 nan 8.230 nan 0.000 0.433 191 T N -3.547 111.003 114.554 -0.007 0.000 2.821 191 T HA -0.218 4.129 4.350 -0.004 0.000 0.267 191 T C 1.772 176.472 174.700 0.001 0.000 1.046 191 T CA 0.931 63.029 62.100 -0.003 0.000 1.139 191 T CB -0.284 68.586 68.868 0.002 0.000 0.871 191 T HN 0.372 nan 8.240 nan 0.000 0.454 192 Q N 0.891 120.696 119.800 0.007 0.000 2.224 192 Q HA 0.065 4.402 4.340 -0.004 0.000 0.203 192 Q C 2.334 178.348 176.000 0.023 0.000 0.970 192 Q CA 1.376 57.190 55.803 0.017 0.000 0.865 192 Q CB -0.397 28.355 28.738 0.024 0.000 0.922 192 Q HN 0.857 nan 8.270 nan 0.000 0.445 193 I N -4.367 116.204 120.570 0.002 0.000 3.883 193 I HA 0.356 4.524 4.170 -0.004 0.000 0.326 193 I C 0.809 176.894 176.117 -0.054 0.000 1.283 193 I CA 0.551 61.843 61.300 -0.015 0.000 1.161 193 I CB 0.184 38.132 38.000 -0.087 0.000 1.012 193 I HN 0.132 nan 8.210 nan 0.000 0.421 194 G N 1.776 110.559 108.800 -0.029 0.000 2.149 194 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.235 194 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.235 194 G C 0.304 175.178 174.900 -0.044 0.000 1.018 194 G CA -0.028 45.057 45.100 -0.024 0.000 0.728 194 G HN 0.925 nan 8.290 nan 0.000 0.508 195 A N 0.270 123.057 122.820 -0.054 0.000 2.401 195 A HA 0.819 5.137 4.320 -0.004 0.000 0.259 195 A C 0.794 178.361 177.584 -0.028 0.000 1.103 195 A CA 1.067 53.072 52.037 -0.053 0.000 0.789 195 A CB 0.503 19.468 19.000 -0.058 0.000 1.035 195 A HN 1.852 nan 8.150 nan 0.000 0.491 196 T N 0.235 114.776 114.554 -0.022 0.000 2.906 196 T HA 0.674 5.022 4.350 -0.004 0.000 0.295 196 T C -0.487 174.213 174.700 0.001 0.000 1.075 196 T CA -0.730 61.363 62.100 -0.011 0.000 1.005 196 T CB 0.885 69.744 68.868 -0.015 0.000 1.136 196 T HN 0.424 nan 8.240 nan 0.000 0.498 197 L N 2.200 123.434 121.223 0.018 0.000 2.307 197 L HA 0.549 4.886 4.340 -0.004 0.000 0.282 197 L C 0.151 177.057 176.870 0.060 0.000 1.051 197 L CA -0.783 54.090 54.840 0.055 0.000 0.804 197 L CB 0.951 43.070 42.059 0.100 0.000 1.197 197 L HN 0.696 nan 8.230 nan 0.000 0.431 198 N N 3.536 122.290 118.700 0.091 0.000 2.260 198 N HA 0.657 5.394 4.740 -0.004 0.000 0.293 198 N C -1.269 174.341 175.510 0.167 0.000 1.058 198 N CA -0.337 52.733 53.050 0.034 0.000 0.824 198 N CB 2.883 41.372 38.487 0.004 0.000 1.551 198 N HN 0.389 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.939 119.950 -0.018 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574