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 3dk1_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.312 177.300 0.020 0.000 1.155 101 P CA 0.000 63.121 63.100 0.035 0.000 0.800 101 P CB 0.000 31.722 31.700 0.037 0.000 0.726 102 Q N 1.109 120.925 119.800 0.026 0.000 2.348 102 Q HA 0.623 4.960 4.340 -0.005 0.000 0.265 102 Q C -1.074 174.946 176.000 0.034 0.000 0.998 102 Q CA -0.543 55.276 55.803 0.027 0.000 0.831 102 Q CB 0.846 29.604 28.738 0.032 0.000 1.251 102 Q HN 0.374 nan 8.270 nan 0.000 0.456 103 I N 4.201 124.785 120.570 0.024 0.000 2.330 103 I HA 0.255 4.422 4.170 -0.005 0.000 0.289 103 I C 0.610 176.741 176.117 0.024 0.000 1.001 103 I CA -0.661 60.656 61.300 0.028 0.000 1.193 103 I CB 1.635 39.643 38.000 0.013 0.000 1.345 103 I HN 0.671 nan 8.210 nan 0.000 0.461 104 T N 3.648 118.235 114.554 0.056 0.000 2.754 104 T HA 0.449 4.796 4.350 -0.005 0.000 0.286 104 T C 0.452 175.130 174.700 -0.036 0.000 0.997 104 T CA -0.500 61.620 62.100 0.032 0.000 0.982 104 T CB 1.265 70.257 68.868 0.206 0.000 1.027 104 T HN 0.496 nan 8.240 nan 0.000 0.529 105 L N -0.438 120.640 121.223 -0.242 0.000 3.168 105 L HA 0.333 4.670 4.340 -0.005 0.000 0.277 105 L C 1.012 177.727 176.870 -0.258 0.000 1.245 105 L CA -0.559 54.140 54.840 -0.235 0.000 1.035 105 L CB -0.086 41.814 42.059 -0.265 0.000 1.399 105 L HN 0.762 nan 8.230 nan 0.000 0.580 106 W N 1.656 122.953 121.300 -0.007 0.000 2.402 106 W HA -0.071 4.587 4.660 -0.004 0.000 0.286 106 W C 1.334 177.848 176.519 -0.007 0.000 1.221 106 W CA 0.344 57.685 57.345 -0.007 0.000 1.257 106 W CB 0.069 29.526 29.460 -0.005 0.000 1.120 106 W HN 0.086 nan 8.180 nan 0.000 0.551 107 K N 0.220 120.727 120.400 0.179 0.000 2.306 107 K HA 0.551 4.869 4.320 -0.005 0.000 0.236 107 K C -0.193 176.433 176.600 0.042 0.000 1.013 107 K CA -1.033 55.313 56.287 0.098 0.000 0.857 107 K CB 1.004 33.558 32.500 0.091 0.000 1.214 107 K HN -0.251 nan 8.250 nan 0.000 0.449 108 R N 1.412 121.928 120.500 0.026 0.000 2.538 108 R HA 0.053 4.390 4.340 -0.005 0.000 0.282 108 R C -1.890 174.415 176.300 0.008 0.000 1.009 108 R CA -1.140 54.964 56.100 0.007 0.000 1.063 108 R CB 0.022 30.324 30.300 0.004 0.000 0.945 108 R HN 0.483 nan 8.270 nan 0.000 0.414 109 P HA 0.065 nan 4.420 nan 0.000 0.238 109 P C -0.720 176.580 177.300 0.001 0.000 1.794 109 P CA 0.167 63.267 63.100 0.000 0.000 1.088 109 P CB 0.132 31.825 31.700 -0.012 0.000 1.923 110 L N 3.032 124.259 121.223 0.007 0.000 2.326 110 L HA 0.479 4.816 4.340 -0.005 0.000 0.278 110 L C 0.906 177.781 176.870 0.010 0.000 1.092 110 L CA -0.717 54.126 54.840 0.006 0.000 0.810 110 L CB 1.501 43.564 42.059 0.007 0.000 1.153 110 L HN 0.126 nan 8.230 nan 0.000 0.439 111 V N -0.838 119.081 119.914 0.009 0.000 3.160 111 V HA 0.596 4.714 4.120 -0.005 0.000 0.310 111 V C -0.159 175.942 176.094 0.012 0.000 1.181 111 V CA -0.693 61.615 62.300 0.014 0.000 1.047 111 V CB 1.910 33.744 31.823 0.017 0.000 1.068 111 V HN 0.629 nan 8.190 nan 0.000 0.441 112 T N 3.946 118.509 114.554 0.016 0.000 2.817 112 T HA 0.662 5.010 4.350 -0.005 0.000 0.293 112 T C 0.035 174.744 174.700 0.015 0.000 0.964 112 T CA 0.117 62.224 62.100 0.012 0.000 1.085 112 T CB 0.464 69.339 68.868 0.012 0.000 0.921 112 T HN 0.921 nan 8.240 nan 0.000 0.502 113 I N -0.164 120.411 120.570 0.008 0.000 2.910 113 I HA 0.774 4.941 4.170 -0.005 0.000 0.310 113 I C -0.537 175.581 176.117 0.002 0.000 1.043 113 I CA -1.223 60.081 61.300 0.008 0.000 1.053 113 I CB 2.047 40.050 38.000 0.004 0.000 1.242 113 I HN 0.360 nan 8.210 nan 0.000 0.452 114 K N 4.867 125.268 120.400 0.002 0.000 2.463 114 K HA 0.674 4.991 4.320 -0.005 0.000 0.255 114 K C -1.916 174.679 176.600 -0.009 0.000 0.942 114 K CA -0.669 55.615 56.287 -0.005 0.000 0.814 114 K CB 2.257 34.755 32.500 -0.003 0.000 1.122 114 K HN 0.839 nan 8.250 nan 0.000 0.425 115 I N 2.568 123.127 120.570 -0.018 0.000 2.644 115 I HA 0.356 4.524 4.170 -0.005 0.000 0.291 115 I C 0.323 176.418 176.117 -0.036 0.000 1.180 115 I CA 0.112 61.395 61.300 -0.028 0.000 1.040 115 I CB 1.832 39.811 38.000 -0.035 0.000 1.255 115 I HN 0.884 nan 8.210 nan 0.000 0.422 116 G N 4.497 113.274 108.800 -0.037 0.000 2.198 116 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.260 116 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.260 116 G C 1.062 175.945 174.900 -0.028 0.000 1.025 116 G CA 0.492 45.568 45.100 -0.040 0.000 0.769 116 G HN 2.096 nan 8.290 nan 0.000 0.507 117 G N -2.029 106.759 108.800 -0.021 0.000 2.184 117 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.264 117 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.264 117 G C 0.242 175.132 174.900 -0.015 0.000 0.975 117 G CA 1.164 46.255 45.100 -0.016 0.000 0.642 117 G HN 1.372 nan 8.290 nan 0.000 0.536 118 Q N -0.057 119.732 119.800 -0.019 0.000 2.312 118 Q HA 0.651 4.988 4.340 -0.005 0.000 0.263 118 Q C 0.168 176.159 176.000 -0.015 0.000 0.995 118 Q CA -0.735 55.057 55.803 -0.018 0.000 0.853 118 Q CB 2.138 30.862 28.738 -0.023 0.000 1.300 118 Q HN 0.375 nan 8.270 nan 0.000 0.448 119 L N 2.179 123.395 121.223 -0.012 0.000 2.349 119 L HA 0.427 4.764 4.340 -0.005 0.000 0.275 119 L C 0.160 177.024 176.870 -0.010 0.000 1.115 119 L CA -0.014 54.821 54.840 -0.009 0.000 0.820 119 L CB 0.393 42.449 42.059 -0.005 0.000 1.135 119 L HN 0.424 nan 8.230 nan 0.000 0.445 120 K N 1.864 122.258 120.400 -0.009 0.000 2.509 120 K HA 0.408 4.725 4.320 -0.005 0.000 0.266 120 K C -1.202 175.395 176.600 -0.006 0.000 0.987 120 K CA -0.892 55.389 56.287 -0.010 0.000 0.868 120 K CB 2.639 35.130 32.500 -0.015 0.000 1.421 120 K HN 0.452 nan 8.250 nan 0.000 0.444 121 E N 0.855 121.052 120.200 -0.006 0.000 2.231 121 E HA 0.590 4.937 4.350 -0.005 0.000 0.277 121 E C -1.501 175.096 176.600 -0.005 0.000 0.999 121 E CA -0.580 55.819 56.400 -0.003 0.000 0.827 121 E CB 1.366 31.065 29.700 -0.002 0.000 1.101 121 E HN 0.620 nan 8.360 nan 0.000 0.393 122 A N 3.696 126.514 122.820 -0.003 0.000 2.587 122 A HA 0.499 4.816 4.320 -0.005 0.000 0.293 122 A C -1.836 175.745 177.584 -0.005 0.000 1.087 122 A CA -0.776 51.258 52.037 -0.005 0.000 0.692 122 A CB 1.353 20.349 19.000 -0.005 0.000 1.291 122 A HN 0.544 nan 8.150 nan 0.000 0.407 123 L N 1.490 122.709 121.223 -0.008 0.000 2.264 123 L HA 0.552 4.889 4.340 -0.005 0.000 0.289 123 L C -0.727 176.135 176.870 -0.012 0.000 1.044 123 L CA -0.281 54.553 54.840 -0.010 0.000 0.807 123 L CB 0.688 42.739 42.059 -0.013 0.000 1.192 123 L HN 0.589 nan 8.230 nan 0.000 0.425 124 L N 5.082 126.297 121.223 -0.013 0.000 2.433 124 L HA 0.236 4.573 4.340 -0.005 0.000 0.275 124 L C -0.373 176.485 176.870 -0.021 0.000 1.128 124 L CA 0.107 54.937 54.840 -0.017 0.000 0.875 124 L CB 0.200 42.248 42.059 -0.019 0.000 1.171 124 L HN 0.605 nan 8.230 nan 0.000 0.463 125 D N 1.963 122.351 120.400 -0.020 0.000 2.420 125 D HA 0.101 4.738 4.640 -0.005 0.000 0.255 125 D C 1.148 177.435 176.300 -0.021 0.000 1.185 125 D CA -0.374 53.612 54.000 -0.023 0.000 0.904 125 D CB 1.351 42.138 40.800 -0.022 0.000 1.102 125 D HN 0.577 nan 8.370 nan 0.000 0.534 126 T N -0.458 114.083 114.554 -0.022 0.000 3.007 126 T HA 0.016 4.364 4.350 -0.005 0.000 0.270 126 T C 1.718 176.408 174.700 -0.018 0.000 1.107 126 T CA 0.695 62.785 62.100 -0.018 0.000 1.118 126 T CB 0.065 68.924 68.868 -0.015 0.000 0.889 126 T HN 0.284 nan 8.240 nan 0.000 0.506 127 G N 0.660 109.446 108.800 -0.023 0.000 2.920 127 G HA2 0.482 4.439 3.960 -0.005 0.000 0.208 127 G HA3 0.482 4.439 3.960 -0.005 0.000 0.208 127 G C 0.422 175.307 174.900 -0.025 0.000 1.159 127 G CA 0.025 45.110 45.100 -0.025 0.000 0.784 127 G HN 0.819 nan 8.290 nan 0.000 0.535 128 A N 0.349 123.155 122.820 -0.022 0.000 2.271 128 A HA 0.543 4.860 4.320 -0.005 0.000 0.317 128 A C 0.596 178.173 177.584 -0.013 0.000 1.245 128 A CA -0.506 51.519 52.037 -0.021 0.000 0.857 128 A CB 0.934 19.922 19.000 -0.021 0.000 1.175 128 A HN 0.033 nan 8.150 nan 0.000 0.512 129 D N 0.899 121.293 120.400 -0.010 0.000 2.178 129 D HA -0.017 4.620 4.640 -0.005 0.000 0.202 129 D C -0.078 176.224 176.300 0.003 0.000 0.974 129 D CA 1.591 55.590 54.000 -0.001 0.000 0.841 129 D CB 0.269 41.071 40.800 0.003 0.000 0.953 129 D HN 0.610 nan 8.370 nan 0.000 0.478 130 D N -1.139 119.263 120.400 0.003 0.000 2.531 130 D HA 0.265 4.903 4.640 -0.005 0.000 0.244 130 D C -0.492 175.812 176.300 0.006 0.000 1.090 130 D CA -0.430 53.576 54.000 0.010 0.000 0.989 130 D CB 1.413 42.224 40.800 0.019 0.000 1.433 130 D HN -0.310 nan 8.370 nan 0.000 0.492 131 T N 0.494 115.055 114.554 0.012 0.000 2.771 131 T HA 0.485 4.832 4.350 -0.005 0.000 0.291 131 T C -0.196 174.511 174.700 0.012 0.000 0.954 131 T CA -0.422 61.684 62.100 0.009 0.000 1.045 131 T CB 0.708 69.584 68.868 0.013 0.000 0.917 131 T HN 0.038 nan 8.240 nan 0.000 0.484 132 V N 5.916 125.831 119.914 0.002 0.000 2.483 132 V HA 0.607 4.724 4.120 -0.005 0.000 0.297 132 V C -0.079 176.010 176.094 -0.008 0.000 1.027 132 V CA -0.983 61.317 62.300 0.000 0.000 0.855 132 V CB 1.245 33.064 31.823 -0.008 0.000 0.995 132 V HN 0.859 nan 8.190 nan 0.000 0.424 133 I N -0.030 120.534 120.570 -0.010 0.000 2.785 133 I HA 0.739 4.907 4.170 -0.005 0.000 0.302 133 I C -0.038 176.062 176.117 -0.027 0.000 1.069 133 I CA -0.897 60.391 61.300 -0.020 0.000 1.045 133 I CB 2.185 40.169 38.000 -0.026 0.000 1.236 133 I HN 0.393 nan 8.210 nan 0.000 0.429 134 E N 2.127 122.309 120.200 -0.030 0.000 2.422 134 E HA 0.000 4.348 4.350 -0.005 0.000 0.260 134 E C -0.379 176.195 176.600 -0.044 0.000 1.108 134 E CA -0.157 56.223 56.400 -0.033 0.000 0.943 134 E CB 0.531 30.214 29.700 -0.029 0.000 0.961 134 E HN 0.622 nan 8.360 nan 0.000 0.443 135 E N 1.621 121.794 120.200 -0.046 0.000 2.765 135 E HA -0.039 4.308 4.350 -0.005 0.000 0.256 135 E C -0.377 176.186 176.600 -0.061 0.000 0.935 135 E CA 0.775 57.140 56.400 -0.057 0.000 0.954 135 E CB -0.168 29.502 29.700 -0.049 0.000 0.908 135 E HN 0.464 nan 8.360 nan 0.000 0.500 136 M N 1.113 120.663 119.600 -0.083 0.000 2.833 136 M HA 0.444 4.921 4.480 -0.005 0.000 0.270 136 M C -1.113 175.112 176.300 -0.124 0.000 1.209 136 M CA -0.865 54.380 55.300 -0.092 0.000 0.826 136 M CB 1.577 34.120 32.600 -0.094 0.000 1.657 136 M HN 0.081 nan 8.290 nan 0.000 0.492 137 S N 1.740 117.372 115.700 -0.113 0.000 2.489 137 S HA 0.745 5.212 4.470 -0.005 0.000 0.277 137 S C -0.683 173.798 174.600 -0.198 0.000 1.230 137 S CA -0.664 57.462 58.200 -0.124 0.000 1.053 137 S CB 0.247 63.409 63.200 -0.063 0.000 0.955 137 S HN 0.472 nan 8.310 nan 0.000 0.488 138 L N 4.486 125.513 121.223 -0.327 0.000 2.354 138 L HA 0.596 4.933 4.340 -0.005 0.000 0.264 138 L C -2.080 174.676 176.870 -0.190 0.000 1.008 138 L CA -2.249 52.348 54.840 -0.404 0.000 0.819 138 L CB 1.881 43.408 42.059 -0.886 0.000 1.339 138 L HN 0.404 nan 8.230 nan 0.000 0.420 139 P HA 0.421 nan 4.420 nan 0.000 0.276 139 P C -0.007 177.400 177.300 0.179 0.000 1.244 139 P CA 0.200 63.334 63.100 0.056 0.000 0.801 139 P CB 1.328 33.050 31.700 0.037 0.000 1.006 140 G N 1.114 110.027 108.800 0.189 0.000 2.627 140 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.214 140 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.214 140 G C -0.769 174.289 174.900 0.263 0.000 1.331 140 G CA -0.807 44.413 45.100 0.201 0.000 0.891 140 G HN 0.714 nan 8.290 nan 0.000 0.539 141 R N -0.156 120.443 120.500 0.165 0.000 2.528 141 R HA 0.569 4.907 4.340 -0.005 0.000 0.271 141 R C 0.338 176.661 176.300 0.040 0.000 1.056 141 R CA 0.032 56.173 56.100 0.068 0.000 1.117 141 R CB 0.929 31.205 30.300 -0.040 0.000 1.085 141 R HN 0.732 nan 8.270 nan 0.000 0.530 142 W N 0.773 121.905 121.300 -0.279 0.000 2.902 142 W HA 0.589 5.245 4.660 -0.006 0.000 0.346 142 W C -1.246 175.118 176.519 -0.258 0.000 1.139 142 W CA -1.037 56.010 57.345 -0.497 0.000 1.139 142 W CB 0.703 29.564 29.460 -0.999 0.000 1.439 142 W HN 0.318 nan 8.180 nan 0.000 0.558 143 K N 1.759 122.163 120.400 0.007 0.000 2.340 143 K HA 0.500 4.817 4.320 -0.005 0.000 0.244 143 K C -2.503 174.199 176.600 0.170 0.000 0.973 143 K CA -1.738 54.516 56.287 -0.055 0.000 0.828 143 K CB 2.772 35.248 32.500 -0.040 0.000 1.226 143 K HN 0.089 nan 8.250 nan 0.000 0.437 144 P HA 0.233 nan 4.420 nan 0.000 0.281 144 P C -1.464 175.913 177.300 0.128 0.000 1.249 144 P CA -0.408 62.816 63.100 0.205 0.000 0.810 144 P CB 1.154 32.924 31.700 0.117 0.000 1.008 145 K N 1.805 122.284 120.400 0.133 0.000 2.542 145 K HA 0.549 4.866 4.320 -0.005 0.000 0.259 145 K C -1.417 175.247 176.600 0.105 0.000 0.932 145 K CA -0.874 55.472 56.287 0.099 0.000 0.820 145 K CB 1.911 34.462 32.500 0.085 0.000 1.345 145 K HN 0.342 nan 8.250 nan 0.000 0.432 146 M N 6.074 125.745 119.600 0.118 0.000 2.205 146 M HA 0.502 4.979 4.480 -0.005 0.000 0.344 146 M C -1.159 175.267 176.300 0.210 0.000 1.085 146 M CA -0.534 54.869 55.300 0.172 0.000 1.001 146 M CB 0.936 33.637 32.600 0.168 0.000 1.626 146 M HN 0.540 nan 8.290 nan 0.000 0.442 147 I N 1.417 122.088 120.570 0.169 0.000 2.689 147 I HA 0.937 5.105 4.170 -0.005 0.000 0.299 147 I C -0.307 175.679 176.117 -0.219 0.000 1.059 147 I CA -0.983 60.342 61.300 0.041 0.000 1.055 147 I CB 2.248 40.243 38.000 -0.008 0.000 1.243 147 I HN 0.733 nan 8.210 nan 0.000 0.425 148 G N 3.216 111.669 108.800 -0.579 0.000 2.468 148 G HA2 0.635 4.592 3.960 -0.005 0.000 0.315 148 G HA3 0.635 4.592 3.960 -0.005 0.000 0.315 148 G C -0.233 174.327 174.900 -0.567 0.000 1.203 148 G CA -0.472 43.853 45.100 -1.292 0.000 0.962 148 G HN 1.046 nan 8.290 nan 0.000 0.476 149 G N 1.058 109.617 108.800 -0.401 0.000 2.828 149 G HA2 0.397 4.354 3.960 -0.005 0.000 0.244 149 G HA3 0.397 4.354 3.960 -0.005 0.000 0.244 149 G C 1.012 175.803 174.900 -0.180 0.000 1.365 149 G CA -0.732 44.235 45.100 -0.221 0.000 1.041 149 G HN 0.540 nan 8.290 nan 0.000 0.560 150 I N -0.142 120.361 120.570 -0.111 0.000 2.361 150 I HA -0.032 4.135 4.170 -0.005 0.000 0.251 150 I C 2.265 178.343 176.117 -0.065 0.000 1.133 150 I CA 1.585 62.838 61.300 -0.077 0.000 1.413 150 I CB 0.086 38.054 38.000 -0.053 0.000 1.073 150 I HN 0.485 nan 8.210 nan 0.000 0.424 151 G N -0.256 108.505 108.800 -0.064 0.000 3.088 151 G HA2 0.476 4.433 3.960 -0.005 0.000 0.217 151 G HA3 0.476 4.433 3.960 -0.005 0.000 0.217 151 G C 0.487 175.372 174.900 -0.025 0.000 1.159 151 G CA 0.504 45.583 45.100 -0.035 0.000 0.760 151 G HN 0.639 nan 8.290 nan 0.000 0.550 152 G N -0.997 107.762 108.800 -0.068 0.000 2.346 152 G HA2 0.221 4.178 3.960 -0.005 0.000 0.294 152 G HA3 0.221 4.178 3.960 -0.005 0.000 0.294 152 G C -1.358 173.461 174.900 -0.135 0.000 1.294 152 G CA -1.191 43.903 45.100 -0.010 0.000 0.962 152 G HN 0.089 nan 8.290 nan 0.000 0.508 153 F N 0.726 120.678 119.950 0.004 0.000 2.399 153 F HA 0.774 5.300 4.527 -0.001 0.000 0.334 153 F C 1.117 176.921 175.800 0.006 0.000 1.097 153 F CA -0.163 57.840 58.000 0.006 0.000 1.076 153 F CB 1.609 40.613 39.000 0.007 0.000 1.162 153 F HN 0.591 nan 8.300 nan 0.000 0.495 154 I N -0.603 120.052 120.570 0.142 0.000 2.865 154 I HA 0.529 4.696 4.170 -0.005 0.000 0.302 154 I C -1.309 174.867 176.117 0.098 0.000 1.140 154 I CA -1.205 60.149 61.300 0.090 0.000 1.021 154 I CB 2.258 40.276 38.000 0.031 0.000 1.233 154 I HN 0.337 nan 8.210 nan 0.000 0.427 155 K N 3.723 124.168 120.400 0.076 0.000 2.249 155 K HA 0.597 4.914 4.320 -0.005 0.000 0.280 155 K C -0.487 176.133 176.600 0.033 0.000 1.033 155 K CA -0.558 55.770 56.287 0.070 0.000 0.946 155 K CB 2.067 34.610 32.500 0.071 0.000 1.005 155 K HN 0.614 nan 8.250 nan 0.000 0.469 156 V N -0.231 119.705 119.914 0.036 0.000 3.141 156 V HA 0.560 4.677 4.120 -0.005 0.000 0.312 156 V C -0.718 175.356 176.094 -0.032 0.000 1.157 156 V CA -1.382 60.911 62.300 -0.012 0.000 1.041 156 V CB 1.926 33.753 31.823 0.008 0.000 1.071 156 V HN 0.677 nan 8.190 nan 0.000 0.441 157 R N 1.592 122.002 120.500 -0.149 0.000 2.255 157 R HA 0.463 4.800 4.340 -0.005 0.000 0.326 157 R C -0.641 175.635 176.300 -0.040 0.000 0.986 157 R CA -0.379 55.565 56.100 -0.261 0.000 0.847 157 R CB 1.619 31.410 30.300 -0.849 0.000 1.111 157 R HN 0.885 nan 8.270 nan 0.000 0.452 158 Q N 3.559 123.388 119.800 0.048 0.000 2.331 158 Q HA 0.192 4.529 4.340 -0.005 0.000 0.257 158 Q C -1.432 174.554 176.000 -0.023 0.000 0.957 158 Q CA -0.465 55.375 55.803 0.063 0.000 0.923 158 Q CB 0.685 29.472 28.738 0.081 0.000 1.212 158 Q HN 0.501 nan 8.270 nan 0.000 0.443 159 Y N 2.565 122.934 120.300 0.114 0.000 2.331 159 Y HA 0.304 4.851 4.550 -0.004 0.000 0.338 159 Y C -0.202 175.742 175.900 0.072 0.000 0.976 159 Y CA -0.804 57.361 58.100 0.109 0.000 1.137 159 Y CB 1.356 39.863 38.460 0.078 0.000 1.172 159 Y HN 0.577 nan 8.280 nan 0.000 0.478 160 D N 2.037 122.551 120.400 0.190 0.000 2.229 160 D HA 0.153 4.790 4.640 -0.005 0.000 0.249 160 D C -0.128 176.239 176.300 0.111 0.000 1.027 160 D CA -0.393 53.680 54.000 0.122 0.000 0.923 160 D CB 1.444 42.291 40.800 0.079 0.000 1.174 160 D HN 0.624 nan 8.370 nan 0.000 0.443 161 Q N 0.193 120.041 119.800 0.079 0.000 2.470 161 Q HA -0.163 4.175 4.340 -0.005 0.000 0.294 161 Q C -1.025 175.011 176.000 0.059 0.000 1.356 161 Q CA 0.245 56.085 55.803 0.061 0.000 0.805 161 Q CB -0.625 28.145 28.738 0.054 0.000 1.157 161 Q HN 0.347 nan 8.270 nan 0.000 0.431 162 I N 1.560 122.165 120.570 0.059 0.000 2.353 162 I HA 0.289 4.456 4.170 -0.005 0.000 0.293 162 I C 0.929 177.060 176.117 0.023 0.000 0.992 162 I CA -0.517 60.806 61.300 0.038 0.000 1.268 162 I CB 1.088 39.108 38.000 0.033 0.000 1.387 162 I HN 0.219 nan 8.210 nan 0.000 0.478 163 I N 7.157 127.735 120.570 0.013 0.000 2.471 163 I HA 0.253 4.420 4.170 -0.005 0.000 0.286 163 I C 0.117 176.236 176.117 0.004 0.000 1.079 163 I CA 0.281 61.588 61.300 0.011 0.000 1.398 163 I CB 0.639 38.643 38.000 0.008 0.000 1.403 163 I HN 0.437 nan 8.210 nan 0.000 0.530 164 I N 6.337 126.913 120.570 0.010 0.000 2.644 164 I HA 0.310 4.477 4.170 -0.005 0.000 0.291 164 I C -0.929 175.199 176.117 0.018 0.000 1.180 164 I CA -0.420 60.885 61.300 0.008 0.000 1.040 164 I CB 1.994 39.998 38.000 0.007 0.000 1.255 164 I HN 0.605 nan 8.210 nan 0.000 0.422 165 E N 7.437 127.647 120.200 0.017 0.000 2.197 165 E HA 0.551 4.898 4.350 -0.005 0.000 0.281 165 E C -1.429 175.194 176.600 0.038 0.000 0.995 165 E CA -0.678 55.739 56.400 0.029 0.000 0.808 165 E CB 1.475 31.186 29.700 0.017 0.000 1.093 165 E HN 0.548 nan 8.360 nan 0.000 0.394 166 I N 3.666 124.275 120.570 0.065 0.000 2.439 166 I HA 0.303 4.470 4.170 -0.005 0.000 0.283 166 I C 0.149 176.329 176.117 0.106 0.000 1.023 166 I CA -0.422 60.915 61.300 0.061 0.000 1.100 166 I CB 1.755 39.779 38.000 0.041 0.000 1.238 166 I HN 0.778 nan 8.210 nan 0.000 0.445 167 A N 4.682 127.551 122.820 0.083 0.000 2.783 167 A HA -0.087 4.231 4.320 -0.005 0.000 0.292 167 A C 1.540 179.226 177.584 0.169 0.000 1.495 167 A CA 1.103 53.206 52.037 0.110 0.000 0.787 167 A CB -1.841 17.221 19.000 0.104 0.000 1.017 167 A HN 1.880 nan 8.150 nan 0.000 0.516 168 G N -2.419 106.435 108.800 0.090 0.000 2.199 168 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.254 168 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.254 168 G C 0.012 174.867 174.900 -0.075 0.000 0.982 168 G CA 0.672 45.773 45.100 0.002 0.000 0.632 168 G HN 1.520 nan 8.290 nan 0.000 0.529 169 H N 1.042 120.114 119.070 0.002 0.000 2.489 169 H HA 0.372 4.925 4.556 -0.005 0.000 0.322 169 H C -0.043 175.286 175.328 0.002 0.000 1.091 169 H CA -0.460 55.590 56.048 0.003 0.000 1.291 169 H CB 1.152 30.916 29.762 0.003 0.000 1.436 169 H HN -0.012 nan 8.280 nan 0.000 0.480 170 K N 1.998 122.448 120.400 0.082 0.000 2.276 170 K HA 0.489 4.806 4.320 -0.005 0.000 0.283 170 K C -0.152 176.483 176.600 0.058 0.000 1.044 170 K CA -0.451 55.867 56.287 0.052 0.000 0.944 170 K CB 1.304 33.819 32.500 0.024 0.000 1.012 170 K HN 0.668 nan 8.250 nan 0.000 0.472 171 A N 3.385 126.231 122.820 0.044 0.000 2.469 171 A HA 0.846 5.163 4.320 -0.005 0.000 0.299 171 A C -0.889 176.712 177.584 0.028 0.000 1.098 171 A CA -0.833 51.226 52.037 0.037 0.000 0.737 171 A CB 1.049 20.069 19.000 0.034 0.000 1.312 171 A HN 0.635 nan 8.150 nan 0.000 0.414 172 I N 1.243 121.830 120.570 0.027 0.000 2.529 172 I HA 0.626 4.793 4.170 -0.005 0.000 0.284 172 I C 0.343 176.478 176.117 0.030 0.000 1.088 172 I CA -0.150 61.166 61.300 0.027 0.000 1.062 172 I CB 1.890 39.905 38.000 0.025 0.000 1.218 172 I HN 0.985 nan 8.210 nan 0.000 0.442 173 G N 3.297 112.119 108.800 0.035 0.000 2.428 173 G HA2 0.342 4.299 3.960 -0.005 0.000 0.305 173 G HA3 0.342 4.299 3.960 -0.005 0.000 0.305 173 G C -1.265 173.667 174.900 0.053 0.000 1.260 173 G CA -0.427 44.697 45.100 0.040 0.000 0.853 173 G HN 0.264 nan 8.290 nan 0.000 0.480 174 T N 0.476 115.063 114.554 0.055 0.000 2.832 174 T HA 0.519 4.866 4.350 -0.005 0.000 0.296 174 T C -0.251 174.493 174.700 0.073 0.000 0.968 174 T CA 0.038 62.183 62.100 0.074 0.000 1.107 174 T CB 1.262 70.169 68.868 0.065 0.000 0.916 174 T HN 0.520 nan 8.240 nan 0.000 0.517 175 V N 5.298 125.275 119.914 0.105 0.000 2.487 175 V HA 0.417 4.534 4.120 -0.005 0.000 0.298 175 V C -0.161 176.017 176.094 0.139 0.000 1.028 175 V CA -0.903 61.452 62.300 0.092 0.000 0.860 175 V CB 1.597 33.454 31.823 0.056 0.000 0.991 175 V HN 0.719 nan 8.190 nan 0.000 0.427 176 L N 5.119 126.397 121.223 0.092 0.000 2.289 176 L HA 0.624 4.961 4.340 -0.005 0.000 0.285 176 L C -0.525 176.384 176.870 0.064 0.000 1.049 176 L CA -0.694 54.199 54.840 0.088 0.000 0.804 176 L CB 1.632 43.722 42.059 0.051 0.000 1.195 176 L HN 0.332 nan 8.230 nan 0.000 0.428 177 V N 2.385 122.342 119.914 0.072 0.000 2.384 177 V HA 0.918 5.035 4.120 -0.005 0.000 0.287 177 V C 0.423 176.497 176.094 -0.034 0.000 1.020 177 V CA -0.198 62.112 62.300 0.016 0.000 0.850 177 V CB 1.201 33.042 31.823 0.030 0.000 0.987 177 V HN 1.017 nan 8.190 nan 0.000 0.436 178 G N 5.437 114.215 108.800 -0.036 0.000 2.342 178 G HA2 0.428 4.385 3.960 -0.005 0.000 0.297 178 G HA3 0.428 4.385 3.960 -0.005 0.000 0.297 178 G C -3.194 171.687 174.900 -0.032 0.000 1.313 178 G CA -0.535 44.540 45.100 -0.043 0.000 0.830 178 G HN 0.371 nan 8.290 nan 0.000 0.506 179 P HA 0.194 nan 4.420 nan 0.000 0.218 179 P C 0.450 177.738 177.300 -0.021 0.000 1.793 179 P CA 0.136 63.223 63.100 -0.022 0.000 0.941 179 P CB -0.070 31.620 31.700 -0.018 0.000 1.919 180 T N 1.553 116.094 114.554 -0.023 0.000 2.926 180 T HA 0.158 4.505 4.350 -0.005 0.000 0.307 180 T C -1.644 173.044 174.700 -0.021 0.000 1.059 180 T CA -1.323 60.763 62.100 -0.023 0.000 1.122 180 T CB 0.530 69.385 68.868 -0.023 0.000 0.972 180 T HN 0.009 nan 8.240 nan 0.000 0.545 181 P HA 0.228 nan 4.420 nan 0.000 0.235 181 P C -0.361 176.928 177.300 -0.017 0.000 1.177 181 P CA 0.105 63.194 63.100 -0.018 0.000 0.785 181 P CB 0.396 32.085 31.700 -0.018 0.000 0.885 182 V N -0.276 119.627 119.914 -0.018 0.000 2.969 182 V HA 0.325 4.442 4.120 -0.005 0.000 0.304 182 V C -1.484 174.600 176.094 -0.017 0.000 1.192 182 V CA -1.065 61.225 62.300 -0.016 0.000 0.962 182 V CB 2.092 33.906 31.823 -0.015 0.000 1.045 182 V HN -0.229 nan 8.190 nan 0.000 0.428 183 N N 5.083 123.773 118.700 -0.015 0.000 2.483 183 N HA 0.379 5.116 4.740 -0.005 0.000 0.264 183 N C -0.660 174.842 175.510 -0.014 0.000 1.197 183 N CA 0.430 53.471 53.050 -0.015 0.000 0.927 183 N CB 0.871 39.349 38.487 -0.014 0.000 1.065 183 N HN 0.580 nan 8.380 nan 0.000 0.461 184 I N 3.151 123.713 120.570 -0.013 0.000 2.406 184 I HA 0.263 4.430 4.170 -0.005 0.000 0.290 184 I C -0.204 175.908 176.117 -0.010 0.000 0.999 184 I CA -0.704 60.588 61.300 -0.013 0.000 1.124 184 I CB 1.499 39.489 38.000 -0.017 0.000 1.289 184 I HN 0.176 nan 8.210 nan 0.000 0.441 185 I N 5.820 126.384 120.570 -0.009 0.000 2.297 185 I HA 0.359 4.526 4.170 -0.005 0.000 0.291 185 I C 0.868 176.980 176.117 -0.009 0.000 1.033 185 I CA 0.027 61.323 61.300 -0.007 0.000 1.253 185 I CB 0.368 38.363 38.000 -0.007 0.000 1.396 185 I HN 0.608 nan 8.210 nan 0.000 0.476 186 G N 5.773 114.570 108.800 -0.006 0.000 2.557 186 G HA2 0.382 4.339 3.960 -0.005 0.000 0.302 186 G HA3 0.382 4.339 3.960 -0.005 0.000 0.302 186 G C 0.855 175.752 174.900 -0.005 0.000 1.311 186 G CA -0.538 44.558 45.100 -0.007 0.000 1.030 186 G HN 0.558 nan 8.290 nan 0.000 0.509 187 R N 0.125 120.623 120.500 -0.004 0.000 2.152 187 R HA -0.116 4.221 4.340 -0.005 0.000 0.232 187 R C 2.363 178.663 176.300 0.000 0.000 1.117 187 R CA 1.282 57.380 56.100 -0.004 0.000 0.981 187 R CB -0.143 30.156 30.300 -0.002 0.000 0.870 187 R HN 0.697 nan 8.270 nan 0.000 0.451 188 N N 1.283 119.986 118.700 0.005 0.000 2.205 188 N HA -0.193 4.544 4.740 -0.005 0.000 0.186 188 N C 1.511 177.027 175.510 0.009 0.000 1.015 188 N CA 1.461 54.517 53.050 0.010 0.000 0.862 188 N CB -0.239 38.258 38.487 0.017 0.000 0.986 188 N HN 0.298 nan 8.380 nan 0.000 0.429 189 L N -0.250 120.977 121.223 0.007 0.000 2.470 189 L HA 0.227 4.564 4.340 -0.005 0.000 0.219 189 L C 2.388 179.255 176.870 -0.005 0.000 1.071 189 L CA -0.025 54.819 54.840 0.006 0.000 0.850 189 L CB -0.116 41.949 42.059 0.009 0.000 1.040 189 L HN -0.015 nan 8.230 nan 0.000 0.475 190 L N 0.227 121.443 121.223 -0.012 0.000 2.083 190 L HA -0.185 4.152 4.340 -0.005 0.000 0.209 190 L C 2.816 179.671 176.870 -0.026 0.000 1.083 190 L CA 1.940 56.764 54.840 -0.025 0.000 0.752 190 L CB -0.952 41.093 42.059 -0.023 0.000 0.899 190 L HN 0.444 nan 8.230 nan 0.000 0.433 191 T N -3.509 111.037 114.554 -0.013 0.000 2.821 191 T HA -0.216 4.132 4.350 -0.005 0.000 0.267 191 T C 1.758 176.454 174.700 -0.007 0.000 1.046 191 T CA 0.923 63.016 62.100 -0.010 0.000 1.139 191 T CB -0.270 68.596 68.868 -0.003 0.000 0.871 191 T HN 0.378 nan 8.240 nan 0.000 0.454 192 Q N 0.936 120.735 119.800 -0.001 0.000 2.224 192 Q HA 0.086 4.423 4.340 -0.005 0.000 0.203 192 Q C 2.338 178.344 176.000 0.009 0.000 0.970 192 Q CA 1.315 57.123 55.803 0.009 0.000 0.865 192 Q CB -0.406 28.343 28.738 0.018 0.000 0.922 192 Q HN 0.849 nan 8.270 nan 0.000 0.445 193 I N -4.080 116.478 120.570 -0.019 0.000 3.812 193 I HA 0.349 4.516 4.170 -0.005 0.000 0.320 193 I C 0.809 176.861 176.117 -0.109 0.000 1.276 193 I CA 0.546 61.808 61.300 -0.063 0.000 1.164 193 I CB 0.035 37.950 38.000 -0.141 0.000 1.009 193 I HN 0.139 nan 8.210 nan 0.000 0.431 194 G N 1.716 110.483 108.800 -0.055 0.000 2.137 194 G HA2 -0.201 3.757 3.960 -0.005 0.000 0.237 194 G HA3 -0.201 3.757 3.960 -0.005 0.000 0.237 194 G C 0.318 175.182 174.900 -0.060 0.000 1.002 194 G CA 0.013 45.086 45.100 -0.045 0.000 0.702 194 G HN 0.935 nan 8.290 nan 0.000 0.515 195 A N 0.083 122.863 122.820 -0.067 0.000 2.388 195 A HA 0.853 5.170 4.320 -0.005 0.000 0.257 195 A C 0.773 178.337 177.584 -0.034 0.000 1.095 195 A CA 1.046 53.047 52.037 -0.059 0.000 0.791 195 A CB 0.599 19.562 19.000 -0.063 0.000 1.029 195 A HN 1.850 nan 8.150 nan 0.000 0.489 196 T N -0.280 114.258 114.554 -0.026 0.000 2.906 196 T HA 0.604 4.951 4.350 -0.005 0.000 0.295 196 T C -0.725 173.974 174.700 -0.002 0.000 1.075 196 T CA -0.726 61.365 62.100 -0.014 0.000 1.005 196 T CB 1.055 69.913 68.868 -0.017 0.000 1.136 196 T HN 0.672 nan 8.240 nan 0.000 0.498 197 L N 1.837 123.069 121.223 0.015 0.000 2.307 197 L HA 0.612 4.949 4.340 -0.005 0.000 0.282 197 L C -0.634 176.269 176.870 0.056 0.000 1.051 197 L CA -0.321 54.548 54.840 0.049 0.000 0.804 197 L CB 0.856 42.957 42.059 0.069 0.000 1.197 197 L HN 0.765 nan 8.230 nan 0.000 0.431 198 N N 4.858 123.607 118.700 0.082 0.000 2.260 198 N HA 0.609 5.346 4.740 -0.005 0.000 0.293 198 N C -1.425 174.179 175.510 0.157 0.000 1.058 198 N CA -0.212 52.858 53.050 0.034 0.000 0.824 198 N CB 2.345 40.834 38.487 0.004 0.000 1.551 198 N HN 0.516 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574