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_B DATA FIRST_RESID 912 DATA SEQUENCE GIPYRTVSEW LESIRMKRYI LHFHSAGLDT MECVLELTAE DLTQMGITLP DATA SEQUENCE GHQKRILCSI QGF 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 912 G HA2 0.000 nan 3.960 nan 0.000 0.244 912 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 912 G C 0.000 174.838 174.900 -0.103 0.000 0.946 912 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 913 I N 2.119 122.581 120.570 -0.181 0.000 2.404 913 I HA 0.350 4.521 4.170 0.002 0.000 0.293 913 I C -1.461 174.419 176.117 -0.394 0.000 0.992 913 I CA -2.199 58.883 61.300 -0.363 0.000 1.149 913 I CB 2.777 40.527 38.000 -0.417 0.000 1.315 913 I HN -0.114 nan 8.210 nan 0.000 0.446 914 P HA 0.152 nan 4.420 nan 0.000 0.257 914 P C -1.022 175.783 177.300 -0.824 0.000 1.325 914 P CA 0.300 63.041 63.100 -0.598 0.000 0.850 914 P CB -0.052 31.279 31.700 -0.614 0.000 1.324 915 Y N -1.675 118.477 120.300 -0.246 0.000 2.442 915 Y HA 0.284 4.836 4.550 0.002 0.000 0.344 915 Y C 1.777 177.608 175.900 -0.115 0.000 0.976 915 Y CA -0.842 57.181 58.100 -0.128 0.000 1.040 915 Y CB 1.630 40.054 38.460 -0.059 0.000 1.228 915 Y HN -0.479 nan 8.280 nan 0.000 0.451 916 R N -0.095 120.464 120.500 0.098 0.000 2.062 916 R HA 0.018 4.359 4.340 0.002 0.000 0.231 916 R C 0.637 176.967 176.300 0.050 0.000 1.136 916 R CA 1.535 57.658 56.100 0.040 0.000 0.948 916 R CB -0.664 29.658 30.300 0.037 0.000 0.845 916 R HN 0.848 nan 8.270 nan 0.000 0.430 917 T N -3.384 111.223 114.554 0.088 0.000 2.907 917 T HA 0.431 4.782 4.350 0.002 0.000 0.292 917 T C 1.264 176.033 174.700 0.116 0.000 1.043 917 T CA -0.533 61.613 62.100 0.076 0.000 1.003 917 T CB 2.037 70.939 68.868 0.056 0.000 1.084 917 T HN -0.132 nan 8.240 nan 0.000 0.483 918 V N 1.697 121.681 119.914 0.117 0.000 2.324 918 V HA -0.194 3.927 4.120 0.002 0.000 0.250 918 V C 3.013 179.166 176.094 0.099 0.000 1.060 918 V CA 2.601 65.011 62.300 0.184 0.000 1.042 918 V CB -1.044 30.876 31.823 0.161 0.000 0.650 918 V HN 1.103 nan 8.190 nan 0.000 0.450 919 S N -0.591 115.128 115.700 0.031 0.000 2.382 919 S HA -0.290 4.181 4.470 0.002 0.000 0.228 919 S C 2.078 176.647 174.600 -0.052 0.000 1.027 919 S CA 2.143 60.323 58.200 -0.034 0.000 0.991 919 S CB -0.271 62.919 63.200 -0.017 0.000 0.823 919 S HN 0.773 nan 8.310 nan 0.000 0.469 920 E N -0.715 119.493 120.200 0.012 0.000 2.046 920 E HA -0.171 4.180 4.350 0.002 0.000 0.190 920 E C 1.855 178.424 176.600 -0.052 0.000 0.982 920 E CA 1.286 57.705 56.400 0.031 0.000 0.800 920 E CB -0.535 29.234 29.700 0.116 0.000 0.756 920 E HN 0.744 nan 8.360 nan 0.000 0.449 921 W N 1.662 122.755 121.300 -0.344 0.000 2.301 921 W HA -0.257 4.403 4.660 0.000 0.000 0.325 921 W C 1.772 177.983 176.519 -0.513 0.000 1.250 921 W CA 1.951 58.825 57.345 -0.786 0.000 1.261 921 W CB -0.760 28.396 29.460 -0.508 0.000 1.157 921 W HN 0.121 nan 8.180 nan 0.000 0.473 922 L N 0.249 121.066 121.223 -0.677 0.000 2.093 922 L HA -0.194 4.147 4.340 0.002 0.000 0.208 922 L C 2.719 179.287 176.870 -0.505 0.000 1.085 922 L CA 1.956 56.284 54.840 -0.853 0.000 0.755 922 L CB -1.369 40.278 42.059 -0.686 0.000 0.904 922 L HN 0.022 nan 8.230 nan 0.000 0.435 923 E N -0.404 119.604 120.200 -0.319 0.000 2.110 923 E HA -0.210 4.141 4.350 0.002 0.000 0.193 923 E C 2.293 178.783 176.600 -0.184 0.000 0.988 923 E CA 1.432 57.709 56.400 -0.205 0.000 0.804 923 E CB -0.153 29.474 29.700 -0.121 0.000 0.745 923 E HN 0.536 nan 8.360 nan 0.000 0.458 924 S N -0.075 115.505 115.700 -0.199 0.000 2.399 924 S HA -0.071 4.400 4.470 0.002 0.000 0.231 924 S C 1.789 176.318 174.600 -0.118 0.000 1.022 924 S CA 1.404 59.542 58.200 -0.103 0.000 0.983 924 S CB -0.432 62.734 63.200 -0.057 0.000 0.803 924 S HN 0.755 nan 8.310 nan 0.000 0.480 925 I N -2.186 118.234 120.570 -0.250 0.000 3.891 925 I HA 0.406 4.577 4.170 0.002 0.000 0.331 925 I C -0.346 175.640 176.117 -0.218 0.000 1.406 925 I CA -0.425 60.753 61.300 -0.203 0.000 1.139 925 I CB 0.182 38.039 38.000 -0.239 0.000 1.056 925 I HN -0.123 nan 8.210 nan 0.000 0.399 926 R N 1.124 121.494 120.500 -0.215 0.000 3.531 926 R HA -0.133 4.208 4.340 0.002 0.000 0.280 926 R C 0.122 176.262 176.300 -0.267 0.000 1.130 926 R CA 0.671 56.651 56.100 -0.199 0.000 0.757 926 R CB -2.306 27.908 30.300 -0.142 0.000 1.218 926 R HN 0.556 nan 8.270 nan 0.000 0.454 927 M N -1.211 118.195 119.600 -0.324 0.000 2.603 927 M HA 0.139 4.620 4.480 0.002 0.000 0.380 927 M C 1.506 177.624 176.300 -0.303 0.000 1.158 927 M CA -0.195 54.913 55.300 -0.320 0.000 0.921 927 M CB 0.559 32.983 32.600 -0.293 0.000 1.417 927 M HN 0.073 nan 8.290 nan 0.000 0.523 928 K N 1.713 121.943 120.400 -0.284 0.000 2.160 928 K HA -0.166 4.155 4.320 0.002 0.000 0.206 928 K C 2.042 178.524 176.600 -0.196 0.000 1.047 928 K CA 1.533 57.687 56.287 -0.221 0.000 0.930 928 K CB 0.057 32.454 32.500 -0.170 0.000 0.720 928 K HN 0.429 nan 8.250 nan 0.000 0.450 929 R N -0.434 119.888 120.500 -0.297 0.000 2.211 929 R HA -0.202 4.139 4.340 0.002 0.000 0.240 929 R C 0.690 176.782 176.300 -0.346 0.000 1.144 929 R CA 1.710 57.598 56.100 -0.353 0.000 0.992 929 R CB -0.516 29.487 30.300 -0.494 0.000 0.869 929 R HN 0.376 nan 8.270 nan 0.000 0.462 930 Y N -0.213 120.047 120.300 -0.067 0.000 2.468 930 Y HA 0.106 4.657 4.550 0.001 0.000 0.268 930 Y C 1.782 177.836 175.900 0.258 0.000 1.177 930 Y CA -0.770 57.323 58.100 -0.011 0.000 1.265 930 Y CB 0.236 38.654 38.460 -0.071 0.000 1.103 930 Y HN 0.011 nan 8.280 nan 0.000 0.522 931 I N 0.497 121.205 120.570 0.229 0.000 2.118 931 I HA -0.327 3.844 4.170 0.002 0.000 0.241 931 I C 2.159 178.484 176.117 0.348 0.000 1.070 931 I CA 1.434 62.860 61.300 0.210 0.000 1.327 931 I CB -0.588 37.450 38.000 0.064 0.000 1.034 931 I HN 0.259 nan 8.210 nan 0.000 0.405 932 L N 0.304 121.721 121.223 0.324 0.000 2.042 932 L HA -0.279 4.062 4.340 0.002 0.000 0.210 932 L C 2.482 179.544 176.870 0.321 0.000 1.076 932 L CA 2.085 57.102 54.840 0.295 0.000 0.749 932 L CB -1.119 41.044 42.059 0.173 0.000 0.893 932 L HN 0.409 nan 8.230 nan 0.000 0.432 933 H N -1.655 117.570 119.070 0.258 0.000 2.353 933 H HA -0.185 4.372 4.556 0.002 0.000 0.298 933 H C 1.928 177.329 175.328 0.121 0.000 1.103 933 H CA 2.374 58.526 56.048 0.174 0.000 1.293 933 H CB -0.673 29.201 29.762 0.188 0.000 1.372 933 H HN 0.316 nan 8.280 nan 0.000 0.501 934 F N -0.533 119.586 119.950 0.282 0.000 2.113 934 F HA -0.146 4.382 4.527 0.002 0.000 0.297 934 F C 2.732 178.655 175.800 0.205 0.000 1.103 934 F CA 1.639 59.770 58.000 0.219 0.000 1.248 934 F CB -0.668 38.472 39.000 0.234 0.000 0.999 934 F HN 0.249 nan 8.300 nan 0.000 0.475 935 H N -0.178 119.063 119.070 0.285 0.000 2.319 935 H HA -0.158 4.399 4.556 0.002 0.000 0.297 935 H C 2.262 177.653 175.328 0.105 0.000 1.097 935 H CA 2.100 58.248 56.048 0.166 0.000 1.285 935 H CB -0.444 29.397 29.762 0.132 0.000 1.368 935 H HN 0.067 nan 8.280 nan 0.000 0.495 936 S N -0.404 115.310 115.700 0.024 0.000 2.383 936 S HA -0.048 4.423 4.470 0.002 0.000 0.227 936 S C 2.174 176.729 174.600 -0.074 0.000 1.026 936 S CA 0.788 58.935 58.200 -0.089 0.000 0.981 936 S CB -0.373 62.800 63.200 -0.045 0.000 0.818 936 S HN 0.658 nan 8.310 nan 0.000 0.472 937 A N 0.420 123.220 122.820 -0.033 0.000 2.235 937 A HA 0.446 4.767 4.320 0.002 0.000 0.208 937 A C 1.603 179.177 177.584 -0.017 0.000 1.172 937 A CA 0.773 52.783 52.037 -0.045 0.000 0.786 937 A CB -0.927 18.015 19.000 -0.096 0.000 0.804 937 A HN 0.868 nan 8.150 nan 0.000 0.479 938 G N -1.498 107.298 108.800 -0.007 0.000 2.198 938 G HA2 -0.181 3.780 3.960 0.002 0.000 0.260 938 G HA3 -0.181 3.780 3.960 0.002 0.000 0.260 938 G C -0.128 174.824 174.900 0.086 0.000 1.025 938 G CA 0.290 45.402 45.100 0.020 0.000 0.769 938 G HN 0.375 nan 8.290 nan 0.000 0.507 939 L N 1.254 122.567 121.223 0.149 0.000 2.449 939 L HA 0.405 4.746 4.340 0.002 0.000 0.255 939 L C 0.836 177.880 176.870 0.290 0.000 1.167 939 L CA -0.295 54.683 54.840 0.230 0.000 1.090 939 L CB 0.829 43.075 42.059 0.311 0.000 1.385 939 L HN 0.143 nan 8.230 nan 0.000 0.411 940 D N -0.518 120.004 120.400 0.204 0.000 2.338 940 D HA 0.053 4.694 4.640 0.002 0.000 0.208 940 D C 0.916 177.301 176.300 0.141 0.000 0.997 940 D CA 0.599 54.715 54.000 0.193 0.000 0.880 940 D CB 0.917 41.822 40.800 0.176 0.000 0.980 940 D HN 0.459 nan 8.370 nan 0.000 0.509 941 T N -2.240 112.382 114.554 0.113 0.000 2.940 941 T HA 0.288 4.639 4.350 0.002 0.000 0.288 941 T C 1.383 176.115 174.700 0.054 0.000 1.033 941 T CA -0.702 61.441 62.100 0.071 0.000 1.033 941 T CB 1.940 70.835 68.868 0.046 0.000 1.079 941 T HN -0.353 nan 8.240 nan 0.000 0.496 942 M N 0.790 120.392 119.600 0.004 0.000 2.149 942 M HA -0.076 4.405 4.480 0.002 0.000 0.261 942 M C 2.213 178.482 176.300 -0.051 0.000 1.064 942 M CA 1.611 56.869 55.300 -0.070 0.000 1.102 942 M CB -1.406 31.106 32.600 -0.146 0.000 1.369 942 M HN 0.983 nan 8.290 nan 0.000 0.408 943 E N -0.021 120.167 120.200 -0.021 0.000 2.209 943 E HA -0.203 4.148 4.350 0.002 0.000 0.196 943 E C 1.843 178.456 176.600 0.021 0.000 0.993 943 E CA 1.598 57.997 56.400 -0.002 0.000 0.819 943 E CB 0.006 29.707 29.700 0.002 0.000 0.745 943 E HN 0.551 nan 8.360 nan 0.000 0.477 944 C N 0.441 119.766 119.300 0.042 0.000 2.435 944 C HA -0.048 4.413 4.460 0.002 0.000 0.279 944 C C 2.689 177.728 174.990 0.081 0.000 1.321 944 C CA 0.740 59.797 59.018 0.066 0.000 1.752 944 C CB -1.000 26.798 27.740 0.096 0.000 1.959 944 C HN 0.553 nan 8.230 nan 0.000 0.500 945 V N -0.949 119.014 119.914 0.081 0.000 3.406 945 V HA 0.109 4.230 4.120 0.002 0.000 0.263 945 V C 1.837 177.958 176.094 0.045 0.000 1.172 945 V CA 1.238 63.600 62.300 0.103 0.000 1.140 945 V CB -0.909 30.937 31.823 0.039 0.000 0.784 945 V HN 0.557 nan 8.190 nan 0.000 0.467 946 L N 0.258 121.503 121.223 0.036 0.000 2.187 946 L HA -0.095 4.246 4.340 0.002 0.000 0.213 946 L C 2.468 179.346 176.870 0.014 0.000 1.100 946 L CA 1.992 56.853 54.840 0.034 0.000 0.765 946 L CB -0.287 41.800 42.059 0.047 0.000 0.904 946 L HN 0.416 nan 8.230 nan 0.000 0.437 947 E N -0.649 119.565 120.200 0.022 0.000 2.476 947 E HA 0.169 4.520 4.350 0.002 0.000 0.196 947 E C 0.296 176.905 176.600 0.015 0.000 1.029 947 E CA -0.171 56.238 56.400 0.015 0.000 0.896 947 E CB 0.269 29.978 29.700 0.016 0.000 1.012 947 E HN 0.239 nan 8.360 nan 0.000 0.475 948 L N 1.385 122.625 121.223 0.028 0.000 2.456 948 L HA 0.156 4.497 4.340 0.002 0.000 0.272 948 L C 0.619 177.499 176.870 0.017 0.000 1.189 948 L CA 0.180 55.039 54.840 0.032 0.000 0.846 948 L CB 0.592 42.701 42.059 0.083 0.000 1.111 948 L HN 0.149 nan 8.230 nan 0.000 0.475 949 T N -1.065 113.491 114.554 0.004 0.000 2.930 949 T HA 0.524 4.875 4.350 0.002 0.000 0.290 949 T C 0.907 175.602 174.700 -0.008 0.000 1.052 949 T CA -0.255 61.844 62.100 -0.002 0.000 1.017 949 T CB 1.818 70.682 68.868 -0.007 0.000 1.137 949 T HN 0.553 nan 8.240 nan 0.000 0.511 950 A N 0.654 123.469 122.820 -0.008 0.000 1.917 950 A HA -0.141 4.180 4.320 0.002 0.000 0.219 950 A C 2.040 179.609 177.584 -0.025 0.000 1.182 950 A CA 2.096 54.125 52.037 -0.014 0.000 0.633 950 A CB -1.137 17.857 19.000 -0.010 0.000 0.819 950 A HN 0.902 nan 8.150 nan 0.000 0.448 951 E N 0.358 120.545 120.200 -0.022 0.000 2.106 951 E HA -0.122 4.229 4.350 0.002 0.000 0.192 951 E C 1.628 178.206 176.600 -0.035 0.000 0.984 951 E CA 1.186 57.571 56.400 -0.025 0.000 0.806 951 E CB -0.301 29.388 29.700 -0.019 0.000 0.750 951 E HN 0.571 nan 8.360 nan 0.000 0.458 952 D N 0.192 120.569 120.400 -0.038 0.000 2.104 952 D HA -0.142 4.499 4.640 0.002 0.000 0.194 952 D C 1.991 178.240 176.300 -0.085 0.000 0.994 952 D CA 0.879 54.846 54.000 -0.055 0.000 0.830 952 D CB -0.227 40.543 40.800 -0.050 0.000 0.959 952 D HN 0.164 nan 8.370 nan 0.000 0.452 953 L N 0.499 121.669 121.223 -0.087 0.000 2.042 953 L HA -0.175 4.167 4.340 0.002 0.000 0.210 953 L C 2.572 179.378 176.870 -0.107 0.000 1.076 953 L CA 1.186 55.951 54.840 -0.126 0.000 0.749 953 L CB -0.771 41.227 42.059 -0.102 0.000 0.893 953 L HN 0.023 nan 8.230 nan 0.000 0.432 954 T N -1.025 113.488 114.554 -0.069 0.000 2.665 954 T HA -0.219 4.132 4.350 0.002 0.000 0.268 954 T C 1.909 176.584 174.700 -0.041 0.000 1.035 954 T CA 1.237 63.308 62.100 -0.048 0.000 1.151 954 T CB -0.146 68.703 68.868 -0.033 0.000 0.862 954 T HN 0.288 nan 8.240 nan 0.000 0.438 955 Q N 0.315 120.087 119.800 -0.047 0.000 2.291 955 Q HA 0.146 4.487 4.340 0.002 0.000 0.205 955 Q C 1.963 177.938 176.000 -0.042 0.000 0.970 955 Q CA 0.943 56.722 55.803 -0.040 0.000 0.876 955 Q CB -0.393 28.320 28.738 -0.042 0.000 0.935 955 Q HN 0.576 nan 8.270 nan 0.000 0.455 956 M N -1.152 118.410 119.600 -0.064 0.000 2.618 956 M HA 0.117 4.598 4.480 0.002 0.000 0.240 956 M C 0.787 177.123 176.300 0.059 0.000 1.123 956 M CA 0.656 55.927 55.300 -0.048 0.000 1.060 956 M CB 0.353 32.859 32.600 -0.157 0.000 1.535 956 M HN 0.291 nan 8.290 nan 0.000 0.507 957 G N 1.750 110.573 108.800 0.038 0.000 2.143 957 G HA2 -0.244 3.717 3.960 0.002 0.000 0.248 957 G HA3 -0.244 3.717 3.960 0.002 0.000 0.248 957 G C 0.038 174.981 174.900 0.072 0.000 0.991 957 G CA -0.262 44.898 45.100 0.099 0.000 0.689 957 G HN 0.517 nan 8.290 nan 0.000 0.522 958 I N 2.165 122.679 120.570 -0.093 0.000 2.313 958 I HA 0.312 4.483 4.170 0.002 0.000 0.286 958 I C 1.457 177.490 176.117 -0.142 0.000 1.091 958 I CA 0.293 61.423 61.300 -0.283 0.000 1.216 958 I CB 0.817 38.480 38.000 -0.563 0.000 1.434 958 I HN 0.238 nan 8.210 nan 0.000 0.487 959 T N 1.712 116.226 114.554 -0.068 0.000 2.959 959 T HA 0.295 4.646 4.350 0.002 0.000 0.254 959 T C 0.651 175.322 174.700 -0.048 0.000 1.003 959 T CA -0.201 61.873 62.100 -0.044 0.000 0.950 959 T CB 0.074 68.930 68.868 -0.019 0.000 1.090 959 T HN 0.233 nan 8.240 nan 0.000 0.503 960 L N 2.820 124.003 121.223 -0.067 0.000 2.615 960 L HA 0.162 4.503 4.340 0.002 0.000 0.271 960 L C -1.406 175.421 176.870 -0.072 0.000 1.183 960 L CA -1.414 53.349 54.840 -0.128 0.000 0.933 960 L CB 0.193 42.040 42.059 -0.353 0.000 1.199 960 L HN 0.027 nan 8.230 nan 0.000 0.487 961 P HA -0.195 nan 4.420 nan 0.000 0.216 961 P C 1.552 178.863 177.300 0.018 0.000 1.157 961 P CA 1.564 64.655 63.100 -0.015 0.000 0.880 961 P CB 0.190 31.880 31.700 -0.017 0.000 0.791 962 G N -1.231 107.582 108.800 0.021 0.000 2.440 962 G HA2 -0.268 3.693 3.960 0.002 0.000 0.218 962 G HA3 -0.268 3.693 3.960 0.002 0.000 0.218 962 G C 1.338 176.365 174.900 0.212 0.000 1.154 962 G CA 0.879 46.036 45.100 0.094 0.000 0.767 962 G HN 0.392 nan 8.290 nan 0.000 0.552 963 H N -0.140 118.945 119.070 0.024 0.000 2.363 963 H HA -0.014 4.543 4.556 0.002 0.000 0.301 963 H C 2.910 178.228 175.328 -0.017 0.000 1.074 963 H CA 0.917 56.984 56.048 0.032 0.000 1.354 963 H CB 0.138 29.961 29.762 0.101 0.000 1.397 963 H HN 0.374 nan 8.280 nan 0.000 0.516 964 Q N 1.141 120.996 119.800 0.091 0.000 2.045 964 Q HA -0.203 4.138 4.340 0.002 0.000 0.206 964 Q C 2.312 178.339 176.000 0.044 0.000 0.991 964 Q CA 1.364 57.186 55.803 0.031 0.000 0.851 964 Q CB -0.136 28.605 28.738 0.004 0.000 0.911 964 Q HN 0.359 nan 8.270 nan 0.000 0.418 965 K N 0.806 121.234 120.400 0.047 0.000 2.032 965 K HA -0.251 4.070 4.320 0.002 0.000 0.209 965 K C 2.185 178.810 176.600 0.043 0.000 1.048 965 K CA 1.565 57.876 56.287 0.040 0.000 0.927 965 K CB -0.050 32.472 32.500 0.037 0.000 0.712 965 K HN -0.081 nan 8.250 nan 0.000 0.441 966 R N 1.025 121.555 120.500 0.050 0.000 2.083 966 R HA -0.073 4.268 4.340 0.002 0.000 0.237 966 R C 2.000 178.318 176.300 0.030 0.000 1.137 966 R CA 1.802 57.917 56.100 0.026 0.000 0.951 966 R CB -0.504 29.794 30.300 -0.004 0.000 0.851 966 R HN 0.324 nan 8.270 nan 0.000 0.434 967 I N 0.007 120.603 120.570 0.044 0.000 2.202 967 I HA -0.236 3.935 4.170 0.002 0.000 0.242 967 I C 2.064 178.283 176.117 0.170 0.000 1.091 967 I CA 1.146 62.520 61.300 0.124 0.000 1.368 967 I CB -0.204 37.885 38.000 0.149 0.000 1.058 967 I HN 0.158 nan 8.210 nan 0.000 0.410 968 L N -0.353 120.926 121.223 0.093 0.000 2.093 968 L HA -0.213 4.128 4.340 0.002 0.000 0.208 968 L C 2.668 179.533 176.870 -0.008 0.000 1.085 968 L CA 0.947 55.811 54.840 0.040 0.000 0.755 968 L CB -0.659 41.414 42.059 0.025 0.000 0.904 968 L HN 0.389 nan 8.230 nan 0.000 0.435 969 C N -1.174 118.132 119.300 0.009 0.000 2.425 969 C HA -0.157 4.304 4.460 0.002 0.000 0.277 969 C C 3.331 178.306 174.990 -0.025 0.000 1.280 969 C CA 1.261 60.276 59.018 -0.005 0.000 1.744 969 C CB -0.650 27.100 27.740 0.016 0.000 1.989 969 C HN 0.579 nan 8.230 nan 0.000 0.491 970 S N 0.526 116.236 115.700 0.016 0.000 2.368 970 S HA -0.099 4.372 4.470 0.002 0.000 0.225 970 S C 1.634 175.998 174.600 -0.394 0.000 1.030 970 S CA 1.457 59.682 58.200 0.042 0.000 0.999 970 S CB -0.295 63.095 63.200 0.317 0.000 0.844 970 S HN 0.587 nan 8.310 nan 0.000 0.459 971 I N 1.164 121.426 120.570 -0.514 0.000 2.202 971 I HA -0.188 3.983 4.170 0.002 0.000 0.242 971 I C 2.751 178.481 176.117 -0.646 0.000 1.091 971 I CA 1.367 62.048 61.300 -1.031 0.000 1.368 971 I CB -0.437 37.267 38.000 -0.494 0.000 1.058 971 I HN 0.347 nan 8.210 nan 0.000 0.410 972 Q N 0.376 120.007 119.800 -0.281 0.000 2.248 972 Q HA -0.174 4.167 4.340 0.002 0.000 0.208 972 Q C 2.087 178.027 176.000 -0.099 0.000 0.984 972 Q CA 1.459 57.179 55.803 -0.140 0.000 0.875 972 Q CB -0.349 28.348 28.738 -0.069 0.000 0.910 972 Q HN 0.655 nan 8.270 nan 0.000 0.433 973 G N -0.899 107.830 108.800 -0.119 0.000 2.880 973 G HA2 0.001 3.962 3.960 0.002 0.000 0.209 973 G HA3 0.001 3.962 3.960 0.002 0.000 0.209 973 G C 0.156 175.141 174.900 0.141 0.000 1.157 973 G CA -0.298 44.813 45.100 0.017 0.000 0.779 973 G HN 0.030 nan 8.290 nan 0.000 0.539 974 F N 0.000 119.972 119.950 0.036 0.000 2.286 974 F HA 0.000 4.527 4.527 0.001 0.000 0.279 974 F CA 0.000 58.006 58.000 0.010 0.000 1.383 974 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 974 F HN 0.000 nan 8.300 nan 0.000 0.574