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 3kka_1_A DATA FIRST_RESID 911 DATA SEQUENCE DGIPYRTVSE WLESIRMKRY ILHFHSAGLD TMECVLELTA EDLTQMGITL DATA SEQUENCE PGHQKRILCS IQGF 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 911 D HA 0.000 nan 4.640 nan 0.000 0.175 911 D C 0.000 176.260 176.300 -0.066 0.000 2.045 911 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 911 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 912 G N 0.768 109.518 108.800 -0.084 0.000 2.159 912 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.256 912 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.256 912 G C 0.103 174.910 174.900 -0.155 0.000 0.977 912 G CA 0.463 45.511 45.100 -0.088 0.000 0.652 912 G HN 0.518 nan 8.290 nan 0.000 0.531 913 I N 1.946 122.372 120.570 -0.239 0.000 2.304 913 I HA 0.258 4.425 4.170 -0.006 0.000 0.291 913 I C -0.737 175.086 176.117 -0.490 0.000 1.018 913 I CA -2.227 58.785 61.300 -0.479 0.000 1.260 913 I CB 1.676 39.403 38.000 -0.455 0.000 1.390 913 I HN -0.101 nan 8.210 nan 0.000 0.475 914 P HA 0.003 nan 4.420 nan 0.000 0.249 914 P C -0.785 176.029 177.300 -0.810 0.000 1.241 914 P CA 0.728 63.429 63.100 -0.665 0.000 0.781 914 P CB -0.051 31.212 31.700 -0.729 0.000 1.088 915 Y N -2.193 117.939 120.300 -0.280 0.000 2.499 915 Y HA 0.349 4.897 4.550 -0.004 0.000 0.347 915 Y C 1.728 177.551 175.900 -0.129 0.000 0.987 915 Y CA -0.887 57.132 58.100 -0.135 0.000 1.044 915 Y CB 1.382 39.822 38.460 -0.033 0.000 1.245 915 Y HN -0.518 nan 8.280 nan 0.000 0.461 916 R N -0.252 120.306 120.500 0.097 0.000 2.080 916 R HA 0.108 4.444 4.340 -0.006 0.000 0.222 916 R C 0.430 176.762 176.300 0.053 0.000 1.107 916 R CA 1.327 57.449 56.100 0.037 0.000 0.980 916 R CB -0.185 30.133 30.300 0.030 0.000 0.879 916 R HN 0.876 nan 8.270 nan 0.000 0.439 917 T N -3.630 110.982 114.554 0.098 0.000 2.907 917 T HA 0.408 4.755 4.350 -0.006 0.000 0.292 917 T C 1.223 176.011 174.700 0.146 0.000 1.043 917 T CA -0.566 61.592 62.100 0.097 0.000 1.003 917 T CB 1.960 70.880 68.868 0.088 0.000 1.084 917 T HN -0.153 nan 8.240 nan 0.000 0.483 918 V N 1.677 121.685 119.914 0.156 0.000 2.324 918 V HA -0.196 3.920 4.120 -0.006 0.000 0.250 918 V C 2.967 179.134 176.094 0.121 0.000 1.060 918 V CA 2.573 65.012 62.300 0.232 0.000 1.042 918 V CB -1.035 30.903 31.823 0.192 0.000 0.650 918 V HN 1.108 nan 8.190 nan 0.000 0.450 919 S N -0.458 115.285 115.700 0.072 0.000 2.369 919 S HA -0.346 4.120 4.470 -0.006 0.000 0.225 919 S C 2.157 176.737 174.600 -0.033 0.000 1.043 919 S CA 2.429 60.627 58.200 -0.003 0.000 1.074 919 S CB -0.430 62.783 63.200 0.023 0.000 0.962 919 S HN 0.771 nan 8.310 nan 0.000 0.433 920 E N -1.100 119.118 120.200 0.029 0.000 2.110 920 E HA -0.215 4.131 4.350 -0.006 0.000 0.193 920 E C 1.935 178.501 176.600 -0.056 0.000 0.988 920 E CA 1.524 57.944 56.400 0.032 0.000 0.804 920 E CB -0.462 29.306 29.700 0.114 0.000 0.745 920 E HN 0.796 nan 8.360 nan 0.000 0.458 921 W N 1.577 122.693 121.300 -0.306 0.000 2.354 921 W HA -0.177 4.477 4.660 -0.011 0.000 0.315 921 W C 1.841 178.060 176.519 -0.500 0.000 1.206 921 W CA 1.543 58.461 57.345 -0.712 0.000 1.290 921 W CB -0.705 28.488 29.460 -0.444 0.000 1.152 921 W HN 0.053 nan 8.180 nan 0.000 0.489 922 L N 0.493 121.331 121.223 -0.642 0.000 2.046 922 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 922 L C 2.589 179.177 176.870 -0.470 0.000 1.077 922 L CA 1.923 56.287 54.840 -0.794 0.000 0.747 922 L CB -0.959 40.728 42.059 -0.619 0.000 0.896 922 L HN 0.061 nan 8.230 nan 0.000 0.432 923 E N -0.163 119.860 120.200 -0.294 0.000 2.049 923 E HA -0.237 4.109 4.350 -0.006 0.000 0.198 923 E C 2.282 178.773 176.600 -0.182 0.000 1.007 923 E CA 1.796 58.083 56.400 -0.188 0.000 0.809 923 E CB -0.031 29.605 29.700 -0.107 0.000 0.749 923 E HN 0.372 nan 8.360 nan 0.000 0.450 924 S N 0.750 116.329 115.700 -0.201 0.000 2.387 924 S HA -0.179 4.287 4.470 -0.006 0.000 0.230 924 S C 1.974 176.497 174.600 -0.127 0.000 1.035 924 S CA 1.445 59.575 58.200 -0.116 0.000 1.014 924 S CB -0.359 62.775 63.200 -0.110 0.000 0.836 924 S HN 0.430 nan 8.310 nan 0.000 0.466 925 I N -2.184 118.232 120.570 -0.257 0.000 3.861 925 I HA 0.352 4.518 4.170 -0.006 0.000 0.329 925 I C -0.444 175.551 176.117 -0.203 0.000 1.321 925 I CA -0.329 60.850 61.300 -0.202 0.000 1.126 925 I CB 0.096 37.949 38.000 -0.245 0.000 1.018 925 I HN -0.086 nan 8.210 nan 0.000 0.407 926 R N 1.287 121.665 120.500 -0.202 0.000 3.336 926 R HA -0.133 4.203 4.340 -0.006 0.000 0.260 926 R C 0.078 176.248 176.300 -0.217 0.000 1.032 926 R CA 0.550 56.544 56.100 -0.178 0.000 0.693 926 R CB -2.175 28.048 30.300 -0.128 0.000 1.134 926 R HN 0.547 nan 8.270 nan 0.000 0.433 927 M N -1.185 118.261 119.600 -0.258 0.000 2.625 927 M HA 0.122 4.598 4.480 -0.006 0.000 0.396 927 M C 1.433 177.618 176.300 -0.191 0.000 1.174 927 M CA -0.145 55.028 55.300 -0.213 0.000 0.898 927 M CB 0.516 32.988 32.600 -0.213 0.000 1.450 927 M HN 0.094 nan 8.290 nan 0.000 0.522 928 K N 1.543 121.812 120.400 -0.218 0.000 2.362 928 K HA -0.096 4.220 4.320 -0.006 0.000 0.200 928 K C 1.937 178.456 176.600 -0.134 0.000 1.046 928 K CA 1.005 57.188 56.287 -0.173 0.000 0.952 928 K CB 0.160 32.568 32.500 -0.154 0.000 0.753 928 K HN 0.413 nan 8.250 nan 0.000 0.466 929 R N -0.594 119.779 120.500 -0.212 0.000 2.226 929 R HA -0.209 4.127 4.340 -0.006 0.000 0.246 929 R C 0.556 176.686 176.300 -0.282 0.000 1.161 929 R CA 1.653 57.576 56.100 -0.295 0.000 0.997 929 R CB -0.526 29.493 30.300 -0.469 0.000 0.870 929 R HN 0.353 nan 8.270 nan 0.000 0.465 930 Y N -0.360 119.912 120.300 -0.046 0.000 2.555 930 Y HA 0.145 4.685 4.550 -0.016 0.000 0.259 930 Y C 1.656 177.727 175.900 0.284 0.000 1.179 930 Y CA -0.794 57.307 58.100 0.002 0.000 1.230 930 Y CB 0.436 38.885 38.460 -0.018 0.000 1.146 930 Y HN 0.004 nan 8.280 nan 0.000 0.526 931 I N 0.161 120.890 120.570 0.264 0.000 2.208 931 I HA -0.295 3.872 4.170 -0.006 0.000 0.245 931 I C 1.655 177.931 176.117 0.264 0.000 1.097 931 I CA 1.700 63.122 61.300 0.204 0.000 1.363 931 I CB -0.254 37.742 38.000 -0.007 0.000 1.051 931 I HN 0.136 nan 8.210 nan 0.000 0.413 932 L N -0.053 121.306 121.223 0.227 0.000 2.093 932 L HA -0.196 4.140 4.340 -0.006 0.000 0.208 932 L C 2.485 179.497 176.870 0.236 0.000 1.085 932 L CA 1.688 56.621 54.840 0.155 0.000 0.755 932 L CB -1.616 40.488 42.059 0.074 0.000 0.904 932 L HN 0.330 nan 8.230 nan 0.000 0.435 933 H N -1.788 117.407 119.070 0.208 0.000 2.352 933 H HA -0.138 4.439 4.556 0.036 0.000 0.299 933 H C 2.035 177.413 175.328 0.084 0.000 1.097 933 H CA 1.698 57.825 56.048 0.131 0.000 1.311 933 H CB -0.571 29.257 29.762 0.111 0.000 1.377 933 H HN 0.169 nan 8.280 nan 0.000 0.504 934 F N -0.171 119.960 119.950 0.302 0.000 2.102 934 F HA -0.154 4.368 4.527 -0.008 0.000 0.298 934 F C 2.460 178.420 175.800 0.265 0.000 1.105 934 F CA 1.476 59.636 58.000 0.267 0.000 1.239 934 F CB -0.456 38.725 39.000 0.302 0.000 0.991 934 F HN 0.230 nan 8.300 nan 0.000 0.474 935 H N -0.800 118.435 119.070 0.276 0.000 2.321 935 H HA -0.109 4.434 4.556 -0.023 0.000 0.300 935 H C 2.485 177.872 175.328 0.099 0.000 1.087 935 H CA 1.515 57.660 56.048 0.163 0.000 1.319 935 H CB -0.869 28.970 29.762 0.128 0.000 1.379 935 H HN 0.036 nan 8.280 nan 0.000 0.501 936 S N -0.108 115.710 115.700 0.195 0.000 2.374 936 S HA -0.207 4.259 4.470 -0.006 0.000 0.227 936 S C 2.147 176.780 174.600 0.054 0.000 1.037 936 S CA 1.144 59.393 58.200 0.083 0.000 1.024 936 S CB -0.410 62.802 63.200 0.020 0.000 0.861 936 S HN 0.594 nan 8.310 nan 0.000 0.456 937 A N 0.062 122.914 122.820 0.054 0.000 2.259 937 A HA 0.486 4.802 4.320 -0.006 0.000 0.208 937 A C 1.447 179.052 177.584 0.035 0.000 1.201 937 A CA 0.681 52.730 52.037 0.019 0.000 0.824 937 A CB -0.864 18.116 19.000 -0.033 0.000 0.838 937 A HN 0.919 nan 8.150 nan 0.000 0.485 938 G N -1.125 107.705 108.800 0.050 0.000 2.221 938 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.265 938 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.265 938 G C -0.239 174.685 174.900 0.039 0.000 1.041 938 G CA 0.262 45.376 45.100 0.024 0.000 0.807 938 G HN 0.369 nan 8.290 nan 0.000 0.502 939 L N 0.988 122.270 121.223 0.100 0.000 2.353 939 L HA 0.457 4.793 4.340 -0.006 0.000 0.269 939 L C 0.584 177.542 176.870 0.147 0.000 1.085 939 L CA -0.395 54.551 54.840 0.177 0.000 0.938 939 L CB 1.181 43.444 42.059 0.340 0.000 1.312 939 L HN 0.151 nan 8.230 nan 0.000 0.429 940 D N -0.201 120.209 120.400 0.016 0.000 2.423 940 D HA 0.092 4.728 4.640 -0.006 0.000 0.208 940 D C 0.717 177.016 176.300 -0.002 0.000 1.068 940 D CA 0.546 54.487 54.000 -0.098 0.000 0.860 940 D CB 1.174 41.849 40.800 -0.209 0.000 0.992 940 D HN 0.480 nan 8.370 nan 0.000 0.504 941 T N -2.300 112.269 114.554 0.026 0.000 2.924 941 T HA 0.305 4.652 4.350 -0.006 0.000 0.291 941 T C 1.326 176.039 174.700 0.020 0.000 1.045 941 T CA -0.675 61.439 62.100 0.022 0.000 1.015 941 T CB 2.046 70.916 68.868 0.004 0.000 1.103 941 T HN -0.372 nan 8.240 nan 0.000 0.496 942 M N 0.649 120.240 119.600 -0.015 0.000 2.149 942 M HA -0.082 4.395 4.480 -0.006 0.000 0.261 942 M C 2.116 178.375 176.300 -0.068 0.000 1.064 942 M CA 1.581 56.830 55.300 -0.086 0.000 1.102 942 M CB -1.381 31.137 32.600 -0.136 0.000 1.369 942 M HN 0.935 nan 8.290 nan 0.000 0.408 943 E N -0.567 119.612 120.200 -0.036 0.000 2.153 943 E HA -0.189 4.157 4.350 -0.006 0.000 0.194 943 E C 1.920 178.522 176.600 0.004 0.000 0.988 943 E CA 1.224 57.613 56.400 -0.018 0.000 0.811 943 E CB 0.136 29.828 29.700 -0.013 0.000 0.746 943 E HN 0.523 nan 8.360 nan 0.000 0.466 944 C N -0.021 119.290 119.300 0.019 0.000 2.446 944 C HA -0.054 4.402 4.460 -0.006 0.000 0.279 944 C C 2.568 177.596 174.990 0.063 0.000 1.366 944 C CA 0.759 59.803 59.018 0.044 0.000 1.763 944 C CB -0.814 26.966 27.740 0.067 0.000 1.929 944 C HN 0.504 nan 8.230 nan 0.000 0.509 945 V N -1.192 118.751 119.914 0.048 0.000 3.541 945 V HA 0.118 4.234 4.120 -0.006 0.000 0.267 945 V C 1.728 177.833 176.094 0.018 0.000 1.213 945 V CA 1.262 63.602 62.300 0.066 0.000 1.149 945 V CB -0.904 30.906 31.823 -0.021 0.000 0.822 945 V HN 0.557 nan 8.190 nan 0.000 0.462 946 L N 0.409 121.639 121.223 0.012 0.000 2.191 946 L HA -0.022 4.315 4.340 -0.006 0.000 0.212 946 L C 2.360 179.231 176.870 0.001 0.000 1.103 946 L CA 1.792 56.638 54.840 0.010 0.000 0.769 946 L CB -0.410 41.668 42.059 0.032 0.000 0.908 946 L HN 0.436 nan 8.230 nan 0.000 0.438 947 E N -0.312 119.896 120.200 0.014 0.000 2.501 947 E HA 0.187 4.534 4.350 -0.006 0.000 0.201 947 E C 0.170 176.779 176.600 0.015 0.000 1.016 947 E CA -0.321 56.085 56.400 0.010 0.000 0.920 947 E CB 0.455 30.162 29.700 0.011 0.000 1.023 947 E HN 0.360 nan 8.360 nan 0.000 0.474 948 L N 2.458 123.700 121.223 0.031 0.000 2.559 948 L HA -0.021 4.316 4.340 -0.006 0.000 0.282 948 L C 0.961 177.844 176.870 0.021 0.000 1.232 948 L CA 0.511 55.375 54.840 0.039 0.000 0.885 948 L CB 0.068 42.181 42.059 0.090 0.000 1.131 948 L HN 0.154 nan 8.230 nan 0.000 0.498 949 T N -0.563 113.997 114.554 0.010 0.000 2.919 949 T HA 0.555 4.902 4.350 -0.006 0.000 0.282 949 T C 0.932 175.630 174.700 -0.002 0.000 1.020 949 T CA -0.266 61.836 62.100 0.003 0.000 0.994 949 T CB 1.687 70.554 68.868 -0.003 0.000 1.180 949 T HN 0.534 nan 8.240 nan 0.000 0.566 950 A N 0.149 122.966 122.820 -0.006 0.000 1.933 950 A HA 0.132 4.449 4.320 -0.006 0.000 0.218 950 A C 2.555 180.125 177.584 -0.023 0.000 1.175 950 A CA 2.136 54.165 52.037 -0.014 0.000 0.628 950 A CB -1.829 17.165 19.000 -0.011 0.000 0.814 950 A HN 1.166 nan 8.150 nan 0.000 0.444 951 E N 0.636 120.826 120.200 -0.018 0.000 2.085 951 E HA -0.276 4.070 4.350 -0.006 0.000 0.194 951 E C 1.609 178.192 176.600 -0.028 0.000 0.994 951 E CA 1.663 58.050 56.400 -0.020 0.000 0.801 951 E CB -0.969 28.723 29.700 -0.014 0.000 0.743 951 E HN 0.721 nan 8.360 nan 0.000 0.453 952 D N 0.306 120.690 120.400 -0.027 0.000 2.144 952 D HA -0.088 4.548 4.640 -0.006 0.000 0.199 952 D C 2.182 178.440 176.300 -0.070 0.000 0.984 952 D CA 1.105 55.081 54.000 -0.039 0.000 0.834 952 D CB -0.194 40.589 40.800 -0.029 0.000 0.955 952 D HN 0.433 nan 8.370 nan 0.000 0.465 953 L N 0.761 121.940 121.223 -0.073 0.000 2.017 953 L HA -0.150 4.186 4.340 -0.006 0.000 0.208 953 L C 2.627 179.430 176.870 -0.112 0.000 1.073 953 L CA 1.157 55.924 54.840 -0.122 0.000 0.745 953 L CB -0.856 41.142 42.059 -0.102 0.000 0.894 953 L HN 0.007 nan 8.230 nan 0.000 0.432 954 T N -0.806 113.706 114.554 -0.071 0.000 2.624 954 T HA -0.256 4.090 4.350 -0.006 0.000 0.268 954 T C 1.841 176.516 174.700 -0.041 0.000 1.041 954 T CA 1.400 63.469 62.100 -0.051 0.000 1.159 954 T CB -0.197 68.651 68.868 -0.035 0.000 0.863 954 T HN 0.288 nan 8.240 nan 0.000 0.434 955 Q N 0.055 119.830 119.800 -0.041 0.000 2.364 955 Q HA 0.187 4.523 4.340 -0.006 0.000 0.207 955 Q C 2.005 177.983 176.000 -0.036 0.000 0.970 955 Q CA 0.703 56.487 55.803 -0.032 0.000 0.888 955 Q CB -0.384 28.336 28.738 -0.029 0.000 0.951 955 Q HN 0.567 nan 8.270 nan 0.000 0.469 956 M N -1.182 118.380 119.600 -0.063 0.000 2.558 956 M HA 0.038 4.515 4.480 -0.006 0.000 0.255 956 M C 0.676 176.998 176.300 0.036 0.000 1.113 956 M CA 0.807 56.070 55.300 -0.063 0.000 1.097 956 M CB 0.271 32.757 32.600 -0.191 0.000 1.426 956 M HN 0.365 nan 8.290 nan 0.000 0.488 957 G N 1.753 110.567 108.800 0.024 0.000 2.137 957 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.237 957 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.237 957 G C -0.001 174.928 174.900 0.050 0.000 1.002 957 G CA -0.308 44.845 45.100 0.089 0.000 0.702 957 G HN 0.488 nan 8.290 nan 0.000 0.515 958 I N 2.178 122.675 120.570 -0.121 0.000 2.313 958 I HA 0.312 4.478 4.170 -0.006 0.000 0.286 958 I C 1.519 177.539 176.117 -0.161 0.000 1.091 958 I CA 0.239 61.357 61.300 -0.304 0.000 1.216 958 I CB 0.958 38.594 38.000 -0.606 0.000 1.434 958 I HN 0.245 nan 8.210 nan 0.000 0.487 959 T N 2.049 116.552 114.554 -0.085 0.000 2.978 959 T HA 0.294 4.640 4.350 -0.006 0.000 0.248 959 T C 0.696 175.354 174.700 -0.071 0.000 1.018 959 T CA -0.139 61.926 62.100 -0.060 0.000 1.026 959 T CB 0.100 68.950 68.868 -0.030 0.000 1.032 959 T HN 0.212 nan 8.240 nan 0.000 0.485 960 L N 2.855 124.013 121.223 -0.108 0.000 2.534 960 L HA 0.183 4.519 4.340 -0.006 0.000 0.271 960 L C -1.391 175.411 176.870 -0.113 0.000 1.178 960 L CA -1.565 53.170 54.840 -0.176 0.000 0.907 960 L CB 0.611 42.409 42.059 -0.435 0.000 1.164 960 L HN 0.011 nan 8.230 nan 0.000 0.482 961 P HA -0.193 nan 4.420 nan 0.000 0.215 961 P C 1.530 178.836 177.300 0.010 0.000 1.163 961 P CA 1.564 64.648 63.100 -0.026 0.000 0.894 961 P CB 0.154 31.839 31.700 -0.024 0.000 0.791 962 G N -1.151 107.659 108.800 0.016 0.000 2.469 962 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.219 962 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.219 962 G C 1.330 176.358 174.900 0.213 0.000 1.150 962 G CA 1.100 46.261 45.100 0.101 0.000 0.763 962 G HN 0.418 nan 8.290 nan 0.000 0.561 963 H N -0.376 118.700 119.070 0.011 0.000 2.403 963 H HA 0.037 4.588 4.556 -0.009 0.000 0.298 963 H C 2.897 178.208 175.328 -0.028 0.000 1.059 963 H CA 0.749 56.804 56.048 0.012 0.000 1.363 963 H CB 0.192 29.984 29.762 0.050 0.000 1.410 963 H HN 0.404 nan 8.280 nan 0.000 0.528 964 Q N 1.183 121.036 119.800 0.088 0.000 2.030 964 Q HA -0.158 4.178 4.340 -0.006 0.000 0.204 964 Q C 2.263 178.289 176.000 0.045 0.000 0.986 964 Q CA 1.064 56.886 55.803 0.031 0.000 0.843 964 Q CB -0.005 28.734 28.738 0.001 0.000 0.904 964 Q HN 0.317 nan 8.270 nan 0.000 0.420 965 K N 0.757 121.185 120.400 0.045 0.000 2.020 965 K HA -0.254 4.062 4.320 -0.006 0.000 0.212 965 K C 2.190 178.816 176.600 0.044 0.000 1.050 965 K CA 1.652 57.962 56.287 0.039 0.000 0.929 965 K CB -0.126 32.397 32.500 0.038 0.000 0.714 965 K HN -0.042 nan 8.250 nan 0.000 0.443 966 R N 1.201 121.731 120.500 0.050 0.000 2.096 966 R HA -0.131 4.206 4.340 -0.006 0.000 0.240 966 R C 2.096 178.422 176.300 0.042 0.000 1.139 966 R CA 1.737 57.857 56.100 0.032 0.000 0.952 966 R CB -0.557 29.745 30.300 0.004 0.000 0.854 966 R HN 0.261 nan 8.270 nan 0.000 0.436 967 I N -0.122 120.482 120.570 0.058 0.000 2.286 967 I HA -0.223 3.943 4.170 -0.006 0.000 0.245 967 I C 2.115 178.340 176.117 0.179 0.000 1.104 967 I CA 1.048 62.436 61.300 0.147 0.000 1.397 967 I CB -0.182 37.920 38.000 0.171 0.000 1.072 967 I HN 0.161 nan 8.210 nan 0.000 0.417 968 L N -0.352 120.927 121.223 0.093 0.000 2.027 968 L HA -0.220 4.116 4.340 -0.006 0.000 0.206 968 L C 2.723 179.589 176.870 -0.008 0.000 1.074 968 L CA 1.117 55.980 54.840 0.039 0.000 0.745 968 L CB -0.665 41.409 42.059 0.025 0.000 0.898 968 L HN 0.374 nan 8.230 nan 0.000 0.433 969 C N -1.027 118.279 119.300 0.010 0.000 2.413 969 C HA -0.192 4.264 4.460 -0.006 0.000 0.277 969 C C 3.355 178.332 174.990 -0.021 0.000 1.265 969 C CA 1.324 60.341 59.018 -0.002 0.000 1.752 969 C CB -0.808 26.944 27.740 0.020 0.000 1.998 969 C HN 0.619 nan 8.230 nan 0.000 0.489 970 S N 0.678 116.391 115.700 0.022 0.000 2.356 970 S HA -0.128 4.338 4.470 -0.006 0.000 0.223 970 S C 1.658 176.051 174.600 -0.345 0.000 1.032 970 S CA 1.696 59.935 58.200 0.065 0.000 1.005 970 S CB -0.363 63.017 63.200 0.300 0.000 0.867 970 S HN 0.588 nan 8.310 nan 0.000 0.449 971 I N 1.661 121.931 120.570 -0.500 0.000 2.163 971 I HA -0.250 3.917 4.170 -0.006 0.000 0.243 971 I C 2.750 178.468 176.117 -0.665 0.000 1.085 971 I CA 1.689 62.360 61.300 -1.049 0.000 1.347 971 I CB -0.536 37.149 38.000 -0.525 0.000 1.044 971 I HN 0.439 nan 8.210 nan 0.000 0.408 972 Q N 0.530 120.159 119.800 -0.285 0.000 2.234 972 Q HA -0.136 4.201 4.340 -0.006 0.000 0.206 972 Q C 2.172 178.120 176.000 -0.086 0.000 0.980 972 Q CA 1.402 57.123 55.803 -0.137 0.000 0.869 972 Q CB -0.493 28.206 28.738 -0.066 0.000 0.912 972 Q HN 0.655 nan 8.270 nan 0.000 0.436 973 G N -0.192 108.552 108.800 -0.093 0.000 2.813 973 G HA2 -0.009 3.947 3.960 -0.006 0.000 0.209 973 G HA3 -0.009 3.947 3.960 -0.006 0.000 0.209 973 G C 0.201 175.201 174.900 0.167 0.000 1.150 973 G CA -0.279 44.844 45.100 0.039 0.000 0.785 973 G HN 0.025 nan 8.290 nan 0.000 0.535 974 F N 0.000 119.968 119.950 0.030 0.000 2.286 974 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 974 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 974 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 974 F HN 0.000 nan 8.300 nan 0.000 0.574