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 2gfa_1_A DATA FIRST_RESID 895 DATA SEQUENCE ALQSITAGQK VISKHKNGRF YQCEVVRLTT ETFYEVNFDD GSFSDNLYPE DATA SEQUENCE DIVXXXXXXX GPPAEGEVVQ VRWTDGQVYG AKFVASHPIQ MYQVEFEDGS DATA SEQUENCE QLVVKRDDVY TLDE 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 895 A HA 0.000 nan 4.320 nan 0.000 0.244 895 A C 0.000 177.588 177.584 0.007 0.000 1.274 895 A CA 0.000 52.042 52.037 0.008 0.000 0.836 895 A CB 0.000 19.005 19.000 0.009 0.000 0.831 896 L N 1.367 122.596 121.223 0.010 0.000 2.326 896 L HA 0.510 4.850 4.340 0.000 0.000 0.278 896 L C 0.848 177.723 176.870 0.009 0.000 1.092 896 L CA 0.154 55.000 54.840 0.009 0.000 0.810 896 L CB 1.206 43.273 42.059 0.013 0.000 1.153 896 L HN 0.855 nan 8.230 nan 0.000 0.439 897 Q N 1.545 121.347 119.800 0.004 0.000 2.395 897 Q HA 0.420 4.760 4.340 0.000 0.000 0.271 897 Q C -0.419 175.582 176.000 0.003 0.000 1.026 897 Q CA 0.285 56.087 55.803 -0.001 0.000 0.900 897 Q CB 0.734 29.465 28.738 -0.011 0.000 1.266 897 Q HN 0.780 nan 8.270 nan 0.000 0.430 898 S N 2.369 118.069 115.700 0.001 0.000 2.607 898 S HA 0.635 5.105 4.470 0.000 0.000 0.273 898 S C -0.907 173.685 174.600 -0.014 0.000 1.148 898 S CA -0.989 57.218 58.200 0.012 0.000 0.833 898 S CB 0.802 64.027 63.200 0.041 0.000 1.130 898 S HN 0.573 nan 8.310 nan 0.000 0.470 899 I N 2.258 122.815 120.570 -0.022 0.000 2.412 899 I HA 0.556 4.726 4.170 0.000 0.000 0.296 899 I C 0.149 176.295 176.117 0.049 0.000 0.987 899 I CA -0.323 60.926 61.300 -0.084 0.000 1.180 899 I CB 2.110 39.870 38.000 -0.401 0.000 1.340 899 I HN 0.987 nan 8.210 nan 0.000 0.455 900 T N 2.033 116.606 114.554 0.033 0.000 2.901 900 T HA 0.736 5.086 4.350 0.000 0.000 0.293 900 T C -0.222 174.510 174.700 0.053 0.000 1.084 900 T CA -0.973 61.166 62.100 0.065 0.000 1.008 900 T CB 1.646 70.539 68.868 0.041 0.000 1.170 900 T HN 0.630 nan 8.240 nan 0.000 0.509 901 A N -0.041 122.812 122.820 0.056 0.000 2.531 901 A HA 0.517 4.837 4.320 0.000 0.000 0.236 901 A C 1.671 179.267 177.584 0.019 0.000 1.062 901 A CA 0.584 52.644 52.037 0.038 0.000 0.760 901 A CB -1.348 17.671 19.000 0.031 0.000 0.995 901 A HN 2.468 nan 8.150 nan 0.000 0.501 902 G N 0.457 109.263 108.800 0.009 0.000 2.225 902 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 902 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 902 G C 0.424 175.322 174.900 -0.003 0.000 0.988 902 G CA 0.584 45.685 45.100 0.002 0.000 0.625 902 G HN 1.142 nan 8.290 nan 0.000 0.527 903 Q N 0.861 120.657 119.800 -0.005 0.000 2.311 903 Q HA 0.409 4.750 4.340 0.000 0.000 0.272 903 Q C 0.463 176.451 176.000 -0.020 0.000 1.012 903 Q CA -0.105 55.690 55.803 -0.014 0.000 0.891 903 Q CB 0.347 29.071 28.738 -0.024 0.000 1.201 903 Q HN 0.376 nan 8.270 nan 0.000 0.391 904 K N 3.830 124.223 120.400 -0.012 0.000 2.316 904 K HA 0.271 4.591 4.320 0.000 0.000 0.289 904 K C -0.741 175.858 176.600 -0.002 0.000 1.070 904 K CA -0.385 55.898 56.287 -0.007 0.000 0.928 904 K CB 0.332 32.835 32.500 0.005 0.000 1.039 904 K HN 0.488 nan 8.250 nan 0.000 0.480 905 V N 1.438 121.350 119.914 -0.003 0.000 3.103 905 V HA 0.619 4.739 4.120 0.000 0.000 0.311 905 V C -0.874 175.262 176.094 0.070 0.000 1.322 905 V CA -1.135 61.179 62.300 0.024 0.000 1.063 905 V CB 1.511 33.328 31.823 -0.010 0.000 1.090 905 V HN 0.636 nan 8.190 nan 0.000 0.462 906 I N 1.530 122.187 120.570 0.146 0.000 2.436 906 I HA 0.749 4.919 4.170 0.000 0.000 0.289 906 I C -0.095 176.232 176.117 0.351 0.000 1.010 906 I CA -0.042 61.404 61.300 0.243 0.000 1.098 906 I CB 1.753 39.897 38.000 0.240 0.000 1.266 906 I HN 0.899 nan 8.210 nan 0.000 0.434 907 S N 5.075 120.997 115.700 0.370 0.000 2.720 907 S HA 0.466 4.936 4.470 0.000 0.000 0.287 907 S C -1.146 173.603 174.600 0.248 0.000 1.168 907 S CA -0.793 57.612 58.200 0.341 0.000 0.832 907 S CB 1.881 65.195 63.200 0.190 0.000 1.166 907 S HN 0.583 nan 8.310 nan 0.000 0.493 908 K N 1.669 122.035 120.400 -0.056 0.000 2.227 908 K HA 0.256 4.576 4.320 0.000 0.000 0.280 908 K C -0.272 176.334 176.600 0.011 0.000 1.041 908 K CA -0.476 55.608 56.287 -0.338 0.000 0.905 908 K CB 0.460 32.597 32.500 -0.605 0.000 1.068 908 K HN 0.750 nan 8.250 nan 0.000 0.470 909 H N 3.546 122.453 119.070 -0.273 0.000 2.597 909 H HA 0.015 4.571 4.556 -0.000 0.000 0.370 909 H C 0.570 175.677 175.328 -0.369 0.000 1.281 909 H CA 0.703 56.278 56.048 -0.789 0.000 1.422 909 H CB 1.331 30.554 29.762 -0.898 0.000 1.524 909 H HN 0.773 nan 8.280 nan 0.000 0.607 910 K N 1.165 121.239 120.400 -0.543 0.000 2.280 910 K HA -0.158 4.162 4.320 0.000 0.000 0.202 910 K C 1.007 177.613 176.600 0.010 0.000 1.047 910 K CA 1.573 57.743 56.287 -0.195 0.000 0.942 910 K CB -0.107 32.253 32.500 -0.233 0.000 0.739 910 K HN 0.469 nan 8.250 nan 0.000 0.457 911 N N 0.829 119.660 118.700 0.219 0.000 2.571 911 N HA -0.031 4.709 4.740 0.000 0.000 0.189 911 N C 1.182 176.725 175.510 0.054 0.000 1.154 911 N CA 1.055 54.165 53.050 0.099 0.000 0.907 911 N CB 0.189 38.691 38.487 0.025 0.000 0.977 911 N HN 0.524 nan 8.380 nan 0.000 0.449 912 G N -0.281 108.536 108.800 0.029 0.000 2.253 912 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 912 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 912 G C 0.173 175.065 174.900 -0.015 0.000 0.998 912 G CA 0.260 45.358 45.100 -0.004 0.000 0.621 912 G HN 0.544 nan 8.290 nan 0.000 0.524 913 R N -0.520 120.014 120.500 0.057 0.000 2.528 913 R HA 0.634 4.974 4.340 0.000 0.000 0.271 913 R C -0.357 175.942 176.300 -0.001 0.000 1.056 913 R CA -0.624 55.508 56.100 0.053 0.000 1.117 913 R CB 0.473 30.772 30.300 -0.002 0.000 1.085 913 R HN 0.073 nan 8.270 nan 0.000 0.530 914 F N 1.179 121.075 119.950 -0.090 0.000 2.384 914 F HA 0.340 4.867 4.527 0.001 0.000 0.338 914 F C -0.225 175.469 175.800 -0.176 0.000 1.103 914 F CA 0.105 58.113 58.000 0.013 0.000 1.157 914 F CB 0.658 39.639 39.000 -0.032 0.000 1.167 914 F HN 0.284 nan 8.300 nan 0.000 0.529 915 Y N -0.208 120.305 120.300 0.356 0.000 2.597 915 Y HA 0.277 4.828 4.550 0.000 0.000 0.340 915 Y C -0.344 175.738 175.900 0.303 0.000 1.097 915 Y CA -1.354 56.934 58.100 0.314 0.000 1.037 915 Y CB 1.429 40.113 38.460 0.373 0.000 1.305 915 Y HN 0.460 nan 8.280 nan 0.000 0.463 916 Q N 1.787 121.805 119.800 0.363 0.000 2.373 916 Q HA 0.580 4.920 4.340 0.000 0.000 0.255 916 Q C -0.802 175.292 176.000 0.158 0.000 0.980 916 Q CA -0.130 55.798 55.803 0.208 0.000 0.882 916 Q CB 0.655 29.478 28.738 0.142 0.000 1.249 916 Q HN 0.850 nan 8.270 nan 0.000 0.438 917 C N 0.652 119.952 119.300 0.000 0.000 3.320 917 C HA 0.709 5.169 4.460 0.000 0.000 0.335 917 C C -1.027 173.877 174.990 -0.143 0.000 1.430 917 C CA -1.040 57.863 59.018 -0.191 0.000 1.271 917 C CB 1.328 28.647 27.740 -0.701 0.000 1.609 917 C HN 1.021 nan 8.230 nan 0.000 0.457 918 E N 0.358 120.458 120.200 -0.166 0.000 2.199 918 E HA 0.606 4.956 4.350 0.000 0.000 0.269 918 E C -1.139 175.402 176.600 -0.100 0.000 0.899 918 E CA -0.531 55.812 56.400 -0.096 0.000 0.772 918 E CB 2.035 31.701 29.700 -0.055 0.000 1.155 918 E HN 0.625 nan 8.360 nan 0.000 0.408 919 V N 5.698 125.578 119.914 -0.057 0.000 2.446 919 V HA -0.023 4.097 4.120 0.000 0.000 0.276 919 V C 1.394 177.486 176.094 -0.004 0.000 1.030 919 V CA 0.237 62.526 62.300 -0.018 0.000 1.033 919 V CB 0.727 32.559 31.823 0.015 0.000 0.993 919 V HN 0.719 nan 8.190 nan 0.000 0.477 920 V N 3.649 123.562 119.914 -0.003 0.000 2.500 920 V HA 0.254 4.374 4.120 0.000 0.000 0.243 920 V C 0.738 176.842 176.094 0.016 0.000 1.039 920 V CA 1.017 63.317 62.300 -0.000 0.000 1.053 920 V CB -0.448 31.370 31.823 -0.009 0.000 0.695 920 V HN 0.969 nan 8.190 nan 0.000 0.463 921 R N -0.546 119.973 120.500 0.032 0.000 2.709 921 R HA 0.524 4.864 4.340 0.000 0.000 0.270 921 R C -1.712 174.613 176.300 0.043 0.000 1.038 921 R CA -1.012 55.108 56.100 0.033 0.000 0.872 921 R CB 0.886 31.192 30.300 0.010 0.000 1.259 921 R HN 0.209 nan 8.270 nan 0.000 0.473 922 L N 1.186 122.425 121.223 0.027 0.000 2.334 922 L HA 0.572 4.912 4.340 0.000 0.000 0.277 922 L C 0.006 176.830 176.870 -0.076 0.000 1.075 922 L CA -0.651 54.166 54.840 -0.039 0.000 0.804 922 L CB 1.664 43.711 42.059 -0.020 0.000 1.174 922 L HN 0.791 nan 8.230 nan 0.000 0.438 923 T N 0.733 115.205 114.554 -0.136 0.000 2.916 923 T HA 0.405 4.755 4.350 0.000 0.000 0.305 923 T C -0.647 173.989 174.700 -0.107 0.000 1.119 923 T CA -0.328 61.716 62.100 -0.093 0.000 1.008 923 T CB 1.639 70.468 68.868 -0.065 0.000 1.129 923 T HN 0.566 nan 8.240 nan 0.000 0.480 924 T N 3.782 118.299 114.554 -0.062 0.000 2.744 924 T HA 0.490 4.840 4.350 0.000 0.000 0.291 924 T C -0.491 174.197 174.700 -0.020 0.000 0.957 924 T CA -0.470 61.609 62.100 -0.035 0.000 1.002 924 T CB 1.207 70.068 68.868 -0.011 0.000 0.919 924 T HN 0.595 nan 8.240 nan 0.000 0.468 925 E N 2.117 122.324 120.200 0.011 0.000 2.191 925 E HA 0.459 4.809 4.350 0.000 0.000 0.278 925 E C -0.829 175.755 176.600 -0.026 0.000 0.972 925 E CA -0.454 55.924 56.400 -0.037 0.000 0.804 925 E CB 0.990 30.691 29.700 0.002 0.000 1.110 925 E HN 0.450 nan 8.360 nan 0.000 0.394 926 T N 4.694 119.157 114.554 -0.153 0.000 2.770 926 T HA 0.468 4.818 4.350 0.000 0.000 0.283 926 T C -0.901 173.652 174.700 -0.245 0.000 0.988 926 T CA -0.349 61.720 62.100 -0.052 0.000 0.957 926 T CB -0.061 68.810 68.868 0.005 0.000 0.930 926 T HN 0.259 nan 8.240 nan 0.000 0.443 927 F N 1.847 121.845 119.950 0.079 0.000 2.458 927 F HA 0.518 5.045 4.527 0.000 0.000 0.330 927 F C 0.177 176.160 175.800 0.305 0.000 1.082 927 F CA -1.101 56.919 58.000 0.034 0.000 0.995 927 F CB 1.133 40.131 39.000 -0.003 0.000 1.170 927 F HN 0.496 nan 8.300 nan 0.000 0.478 928 Y N 0.626 121.098 120.300 0.287 0.000 2.420 928 Y HA 0.363 4.913 4.550 0.000 0.000 0.334 928 Y C -0.108 175.912 175.900 0.200 0.000 1.094 928 Y CA -1.028 57.246 58.100 0.290 0.000 1.126 928 Y CB 1.926 40.605 38.460 0.365 0.000 1.217 928 Y HN 0.509 nan 8.280 nan 0.000 0.462 929 E N 2.882 123.168 120.200 0.143 0.000 2.187 929 E HA 0.543 4.893 4.350 0.000 0.000 0.268 929 E C -1.695 174.780 176.600 -0.208 0.000 0.896 929 E CA -0.768 55.662 56.400 0.051 0.000 0.766 929 E CB 1.951 31.746 29.700 0.158 0.000 1.142 929 E HN 0.490 nan 8.360 nan 0.000 0.408 930 V N 1.415 121.258 119.914 -0.119 0.000 3.049 930 V HA 0.597 4.717 4.120 0.000 0.000 0.309 930 V C -1.270 174.669 176.094 -0.258 0.000 1.148 930 V CA -1.111 61.038 62.300 -0.251 0.000 0.990 930 V CB 2.142 33.766 31.823 -0.332 0.000 1.039 930 V HN 0.585 nan 8.190 nan 0.000 0.430 931 N N 2.518 121.084 118.700 -0.223 0.000 2.437 931 N HA 0.565 5.305 4.740 0.000 0.000 0.259 931 N C -0.872 174.546 175.510 -0.153 0.000 0.983 931 N CA -0.095 52.895 53.050 -0.100 0.000 0.937 931 N CB 1.216 39.669 38.487 -0.056 0.000 1.122 931 N HN 0.708 nan 8.380 nan 0.000 0.499 932 F N 0.646 120.613 119.950 0.029 0.000 2.410 932 F HA 0.098 4.625 4.527 -0.000 0.000 0.334 932 F C 1.890 177.698 175.800 0.014 0.000 1.134 932 F CA -0.374 57.625 58.000 -0.003 0.000 1.227 932 F CB 0.790 39.728 39.000 -0.103 0.000 1.194 932 F HN 0.353 nan 8.300 nan 0.000 0.571 933 D N 0.503 121.042 120.400 0.232 0.000 2.182 933 D HA -0.180 4.460 4.640 0.000 0.000 0.201 933 D C 1.702 178.071 176.300 0.116 0.000 0.986 933 D CA 1.421 55.503 54.000 0.138 0.000 0.847 933 D CB -0.442 40.432 40.800 0.122 0.000 0.942 933 D HN 0.589 nan 8.370 nan 0.000 0.467 934 D N -0.330 120.147 120.400 0.129 0.000 2.378 934 D HA -0.027 4.613 4.640 0.000 0.000 0.227 934 D C 1.538 177.873 176.300 0.058 0.000 1.012 934 D CA 1.109 55.148 54.000 0.066 0.000 0.905 934 D CB -0.148 40.659 40.800 0.011 0.000 0.895 934 D HN 0.285 nan 8.370 nan 0.000 0.532 935 G N -0.147 108.711 108.800 0.096 0.000 2.194 935 G HA2 -0.283 3.678 3.960 0.000 0.000 0.236 935 G HA3 -0.283 3.678 3.960 0.000 0.000 0.236 935 G C 0.462 175.441 174.900 0.131 0.000 0.987 935 G CA 0.510 45.664 45.100 0.090 0.000 0.635 935 G HN 0.813 nan 8.290 nan 0.000 0.520 936 S N -0.102 115.684 115.700 0.143 0.000 2.713 936 S HA 0.907 5.377 4.470 0.000 0.000 0.277 936 S C -0.247 174.578 174.600 0.375 0.000 1.168 936 S CA 0.061 58.359 58.200 0.164 0.000 0.994 936 S CB 1.861 65.037 63.200 -0.039 0.000 1.054 936 S HN 1.801 nan 8.310 nan 0.000 0.555 937 F N -1.930 118.118 119.950 0.165 0.000 2.678 937 F HA 0.789 5.316 4.527 0.000 0.000 0.308 937 F C -0.920 174.981 175.800 0.167 0.000 1.118 937 F CA -0.799 57.281 58.000 0.134 0.000 0.959 937 F CB 1.340 40.343 39.000 0.006 0.000 1.305 937 F HN 0.721 nan 8.300 nan 0.000 0.443 938 S N 0.676 116.460 115.700 0.141 0.000 2.538 938 S HA 0.510 4.980 4.470 0.000 0.000 0.288 938 S C -0.957 173.764 174.600 0.201 0.000 1.108 938 S CA -0.199 58.064 58.200 0.105 0.000 0.971 938 S CB 1.462 64.891 63.200 0.382 0.000 1.041 938 S HN 0.875 nan 8.310 nan 0.000 0.483 939 D N 1.857 122.347 120.400 0.151 0.000 2.479 939 D HA 0.137 4.778 4.640 0.000 0.000 0.218 939 D C 0.050 176.410 176.300 0.100 0.000 1.177 939 D CA -0.232 53.865 54.000 0.162 0.000 0.830 939 D CB -0.391 40.470 40.800 0.102 0.000 1.014 939 D HN 0.471 nan 8.370 nan 0.000 0.503 940 N N 0.539 119.296 118.700 0.096 0.000 2.553 940 N HA 0.196 4.936 4.740 0.000 0.000 0.298 940 N C -0.556 175.013 175.510 0.098 0.000 1.596 940 N CA -0.413 52.674 53.050 0.063 0.000 0.910 940 N CB -0.051 38.365 38.487 -0.119 0.000 1.336 940 N HN 0.094 nan 8.380 nan 0.000 0.497 941 L N 0.072 121.388 121.223 0.154 0.000 2.439 941 L HA 0.465 4.805 4.340 0.000 0.000 0.259 941 L C -0.283 176.501 176.870 -0.143 0.000 1.129 941 L CA -1.017 53.879 54.840 0.092 0.000 0.803 941 L CB 0.514 42.743 42.059 0.282 0.000 1.161 941 L HN 0.106 nan 8.230 nan 0.000 0.462 942 Y N 0.085 120.389 120.300 0.007 0.000 2.457 942 Y HA 0.268 4.818 4.550 0.000 0.000 0.333 942 Y C -1.585 174.137 175.900 -0.295 0.000 1.119 942 Y CA -1.703 56.262 58.100 -0.226 0.000 1.143 942 Y CB 0.686 39.018 38.460 -0.213 0.000 1.230 942 Y HN 0.398 nan 8.280 nan 0.000 0.469 943 P HA -0.177 nan 4.420 nan 0.000 0.218 943 P C 0.513 177.774 177.300 -0.065 0.000 1.146 943 P CA 1.527 64.341 63.100 -0.478 0.000 0.813 943 P CB 0.299 31.709 31.700 -0.483 0.000 0.778 944 E N -0.950 119.234 120.200 -0.026 0.000 2.515 944 E HA -0.106 4.244 4.350 0.000 0.000 0.201 944 E C 1.000 177.647 176.600 0.077 0.000 1.071 944 E CA 0.727 57.137 56.400 0.017 0.000 0.880 944 E CB -0.817 28.869 29.700 -0.024 0.000 0.828 944 E HN 0.331 nan 8.360 nan 0.000 0.540 945 D N -0.370 120.107 120.400 0.129 0.000 2.339 945 D HA 0.020 4.661 4.640 0.000 0.000 0.217 945 D C 0.017 176.449 176.300 0.220 0.000 1.050 945 D CA 0.137 54.250 54.000 0.188 0.000 0.856 945 D CB 0.511 41.457 40.800 0.244 0.000 0.922 945 D HN 0.118 nan 8.370 nan 0.000 0.518 946 I N 2.522 123.213 120.570 0.201 0.000 2.315 946 I HA 0.110 4.280 4.170 0.000 0.000 0.291 946 I C 0.945 177.145 176.117 0.139 0.000 1.006 946 I CA -0.837 60.583 61.300 0.199 0.000 1.265 946 I CB 1.063 39.197 38.000 0.224 0.000 1.387 946 I HN -0.260 nan 8.210 nan 0.000 0.475 956 P HA 0.526 nan 4.420 nan 0.000 0.279 956 P C -2.414 174.551 177.300 -0.558 0.000 1.252 956 P CA -0.885 61.961 63.100 -0.422 0.000 0.811 956 P CB 1.151 32.569 31.700 -0.472 0.000 1.035 957 P HA 0.236 nan 4.420 nan 0.000 0.274 957 P C -0.640 176.350 177.300 -0.517 0.000 1.256 957 P CA -0.366 62.362 63.100 -0.620 0.000 0.795 957 P CB 0.461 31.799 31.700 -0.603 0.000 1.038 958 A N 0.083 122.798 122.820 -0.176 0.000 2.286 958 A HA 0.211 4.532 4.320 0.000 0.000 0.286 958 A C 0.358 178.046 177.584 0.173 0.000 1.097 958 A CA -0.618 51.420 52.037 0.002 0.000 0.821 958 A CB -0.179 18.814 19.000 -0.012 0.000 1.076 958 A HN 0.659 nan 8.150 nan 0.000 0.490 959 E N 0.028 120.337 120.200 0.181 0.000 2.529 959 E HA 0.290 4.640 4.350 0.000 0.000 0.259 959 E C 1.256 177.896 176.600 0.067 0.000 0.966 959 E CA 1.205 57.678 56.400 0.123 0.000 0.937 959 E CB 0.013 29.724 29.700 0.018 0.000 0.923 959 E HN 1.428 nan 8.360 nan 0.000 0.468 960 G N 3.707 112.537 108.800 0.050 0.000 2.241 960 G HA2 -0.347 3.613 3.960 0.000 0.000 0.244 960 G HA3 -0.347 3.613 3.960 0.000 0.000 0.244 960 G C 0.230 175.153 174.900 0.039 0.000 0.998 960 G CA 0.316 45.431 45.100 0.026 0.000 0.621 960 G HN 0.650 nan 8.290 nan 0.000 0.519 961 E N 0.799 121.036 120.200 0.062 0.000 2.414 961 E HA 0.384 4.734 4.350 0.000 0.000 0.263 961 E C 0.594 177.220 176.600 0.044 0.000 1.000 961 E CA -0.326 56.095 56.400 0.034 0.000 0.914 961 E CB 0.653 30.351 29.700 -0.003 0.000 0.948 961 E HN 0.185 nan 8.360 nan 0.000 0.444 962 V N 5.701 125.631 119.914 0.027 0.000 2.508 962 V HA 0.165 4.285 4.120 0.000 0.000 0.281 962 V C 0.269 176.385 176.094 0.038 0.000 1.041 962 V CA -0.089 62.231 62.300 0.035 0.000 1.016 962 V CB 0.556 32.397 31.823 0.030 0.000 0.984 962 V HN 0.510 nan 8.190 nan 0.000 0.478 963 V N 2.766 122.714 119.914 0.057 0.000 3.130 963 V HA 0.696 4.816 4.120 0.000 0.000 0.310 963 V C -1.071 175.085 176.094 0.102 0.000 1.158 963 V CA -0.989 61.352 62.300 0.069 0.000 1.029 963 V CB 2.471 34.340 31.823 0.078 0.000 1.057 963 V HN 0.623 nan 8.190 nan 0.000 0.436 964 Q N 1.339 121.210 119.800 0.119 0.000 2.333 964 Q HA 0.671 5.011 4.340 0.000 0.000 0.265 964 Q C -0.907 175.219 176.000 0.210 0.000 0.989 964 Q CA -0.440 55.457 55.803 0.157 0.000 0.842 964 Q CB 2.039 30.848 28.738 0.119 0.000 1.262 964 Q HN 0.728 nan 8.270 nan 0.000 0.451 965 V N 2.865 122.961 119.914 0.303 0.000 2.398 965 V HA 0.376 4.496 4.120 0.000 0.000 0.286 965 V C 0.175 176.531 176.094 0.438 0.000 1.026 965 V CA -0.885 61.647 62.300 0.386 0.000 0.868 965 V CB 1.649 33.777 31.823 0.507 0.000 0.982 965 V HN 0.563 nan 8.190 nan 0.000 0.443 966 R N 5.135 125.852 120.500 0.361 0.000 2.220 966 R HA 0.173 4.513 4.340 0.000 0.000 0.340 966 R C -0.344 176.208 176.300 0.421 0.000 1.076 966 R CA -0.119 56.182 56.100 0.334 0.000 0.920 966 R CB 0.211 30.637 30.300 0.210 0.000 1.062 966 R HN 0.824 nan 8.270 nan 0.000 0.469 967 W N 4.061 125.508 121.300 0.245 0.000 2.030 967 W HA 0.051 4.711 4.660 -0.000 0.000 0.371 967 W C 0.731 177.318 176.519 0.113 0.000 1.456 967 W CA 0.155 57.588 57.345 0.147 0.000 1.570 967 W CB 1.038 30.516 29.460 0.029 0.000 1.249 967 W HN 0.742 nan 8.180 nan 0.000 0.677 968 T N -1.338 112.759 114.554 -0.763 0.000 3.051 968 T HA -0.236 4.114 4.350 0.000 0.000 0.269 968 T C 0.747 175.358 174.700 -0.149 0.000 1.127 968 T CA 1.534 63.332 62.100 -0.503 0.000 1.107 968 T CB -0.367 68.067 68.868 -0.723 0.000 0.898 968 T HN 0.451 nan 8.240 nan 0.000 0.517 969 D N 0.568 121.009 120.400 0.069 0.000 2.339 969 D HA 0.236 4.876 4.640 0.000 0.000 0.217 969 D C 1.653 178.044 176.300 0.150 0.000 1.050 969 D CA 0.393 54.489 54.000 0.160 0.000 0.856 969 D CB -0.707 40.269 40.800 0.293 0.000 0.922 969 D HN 0.524 nan 8.370 nan 0.000 0.518 970 G N -0.266 108.621 108.800 0.145 0.000 2.179 970 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 970 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 970 G C 0.180 175.168 174.900 0.145 0.000 0.977 970 G CA 0.068 45.239 45.100 0.119 0.000 0.641 970 G HN 0.381 nan 8.290 nan 0.000 0.533 971 Q N -0.173 119.761 119.800 0.222 0.000 2.221 971 Q HA 0.650 4.990 4.340 0.000 0.000 0.242 971 Q C 0.271 176.388 176.000 0.196 0.000 0.940 971 Q CA -0.553 55.332 55.803 0.136 0.000 0.896 971 Q CB 2.014 30.777 28.738 0.041 0.000 1.226 971 Q HN 0.305 nan 8.270 nan 0.000 0.463 972 V N 2.375 122.293 119.914 0.006 0.000 2.427 972 V HA 0.376 4.496 4.120 0.000 0.000 0.286 972 V C -0.953 175.099 176.094 -0.070 0.000 1.034 972 V CA -0.602 61.758 62.300 0.100 0.000 0.893 972 V CB 0.535 32.403 31.823 0.074 0.000 0.982 972 V HN 0.551 nan 8.190 nan 0.000 0.452 973 Y N 1.582 121.976 120.300 0.157 0.000 2.485 973 Y HA 0.716 5.267 4.550 0.000 0.000 0.345 973 Y C 0.763 176.786 175.900 0.204 0.000 0.998 973 Y CA -0.722 57.465 58.100 0.145 0.000 1.059 973 Y CB 1.971 40.481 38.460 0.083 0.000 1.234 973 Y HN 0.727 nan 8.280 nan 0.000 0.461 974 G N 0.605 109.586 108.800 0.301 0.000 2.395 974 G HA2 0.635 4.595 3.960 0.000 0.000 0.283 974 G HA3 0.635 4.595 3.960 0.000 0.000 0.283 974 G C -0.944 174.095 174.900 0.232 0.000 1.178 974 G CA 0.004 45.232 45.100 0.214 0.000 0.837 974 G HN 0.860 nan 8.290 nan 0.000 0.518 975 A N 1.883 124.779 122.820 0.127 0.000 2.581 975 A HA 0.839 5.160 4.320 0.000 0.000 0.290 975 A C -0.791 176.799 177.584 0.009 0.000 1.119 975 A CA -0.871 51.177 52.037 0.019 0.000 0.670 975 A CB 1.505 20.381 19.000 -0.206 0.000 1.280 975 A HN 0.587 nan 8.150 nan 0.000 0.425 976 K N 0.264 120.646 120.400 -0.029 0.000 2.345 976 K HA 0.474 4.794 4.320 0.000 0.000 0.255 976 K C -1.400 175.201 176.600 0.002 0.000 0.934 976 K CA -0.372 55.920 56.287 0.008 0.000 0.801 976 K CB 2.202 34.700 32.500 -0.003 0.000 1.137 976 K HN 0.537 nan 8.250 nan 0.000 0.424 977 F N 2.889 122.778 119.950 -0.102 0.000 2.529 977 F HA -0.003 4.524 4.527 0.000 0.000 0.365 977 F C 0.769 176.501 175.800 -0.113 0.000 1.102 977 F CA 0.181 58.103 58.000 -0.129 0.000 1.271 977 F CB 0.702 39.602 39.000 -0.167 0.000 1.120 977 F HN 0.272 nan 8.300 nan 0.000 0.579 978 V N 3.970 123.355 119.914 -0.881 0.000 2.735 978 V HA 0.543 4.663 4.120 0.000 0.000 0.234 978 V C 0.439 176.062 176.094 -0.785 0.000 1.121 978 V CA 0.689 62.626 62.300 -0.605 0.000 1.160 978 V CB -0.155 31.432 31.823 -0.393 0.000 0.908 978 V HN 0.955 nan 8.190 nan 0.000 0.495 979 A N -0.141 121.968 122.820 -1.184 0.000 2.583 979 A HA 0.656 4.976 4.320 0.000 0.000 0.292 979 A C -0.689 176.530 177.584 -0.609 0.000 1.045 979 A CA 0.132 51.724 52.037 -0.742 0.000 0.672 979 A CB 1.109 19.854 19.000 -0.426 0.000 1.283 979 A HN 0.424 nan 8.150 nan 0.000 0.419 980 S N 0.006 115.607 115.700 -0.166 0.000 2.565 980 S HA 0.759 5.229 4.470 0.000 0.000 0.290 980 S C -0.793 173.656 174.600 -0.251 0.000 1.150 980 S CA -0.445 57.802 58.200 0.078 0.000 1.058 980 S CB 0.751 64.175 63.200 0.373 0.000 1.032 980 S HN 0.722 nan 8.310 nan 0.000 0.510 981 H N 1.954 121.185 119.070 0.268 0.000 2.860 981 H HA 0.478 5.034 4.556 -0.000 0.000 0.312 981 H C -2.631 172.843 175.328 0.243 0.000 0.995 981 H CA -1.438 54.730 56.048 0.201 0.000 1.311 981 H CB 1.498 31.350 29.762 0.151 0.000 1.478 981 H HN 0.511 nan 8.280 nan 0.000 0.508 982 P HA 0.242 nan 4.420 nan 0.000 0.285 982 P C -0.478 176.943 177.300 0.203 0.000 1.259 982 P CA -0.195 63.026 63.100 0.202 0.000 0.794 982 P CB 1.742 33.515 31.700 0.122 0.000 0.940 983 I N 1.823 122.522 120.570 0.216 0.000 2.499 983 I HA 0.205 4.375 4.170 0.000 0.000 0.288 983 I C 0.211 176.377 176.117 0.082 0.000 1.048 983 I CA -1.131 60.268 61.300 0.164 0.000 1.062 983 I CB 2.410 40.541 38.000 0.218 0.000 1.238 983 I HN 0.259 nan 8.210 nan 0.000 0.426 984 Q N 6.501 126.306 119.800 0.009 0.000 2.311 984 Q HA 0.392 4.732 4.340 0.000 0.000 0.272 984 Q C -1.221 174.622 176.000 -0.261 0.000 1.012 984 Q CA 0.987 56.715 55.803 -0.125 0.000 0.891 984 Q CB 0.798 29.471 28.738 -0.107 0.000 1.201 984 Q HN 0.558 nan 8.270 nan 0.000 0.391 985 M N 3.071 122.412 119.600 -0.431 0.000 2.719 985 M HA 0.478 4.958 4.480 0.000 0.000 0.291 985 M C -1.443 174.373 176.300 -0.806 0.000 1.264 985 M CA -0.917 54.103 55.300 -0.466 0.000 0.811 985 M CB 1.964 34.515 32.600 -0.081 0.000 1.756 985 M HN 0.578 nan 8.290 nan 0.000 0.464 986 Y N 0.197 120.520 120.300 0.039 0.000 2.361 986 Y HA 0.404 4.954 4.550 0.000 0.000 0.337 986 Y C -0.437 175.467 175.900 0.006 0.000 0.965 986 Y CA -0.807 57.303 58.100 0.017 0.000 1.091 986 Y CB 1.486 39.952 38.460 0.011 0.000 1.182 986 Y HN 0.489 nan 8.280 nan 0.000 0.450 987 Q N 3.837 123.693 119.800 0.094 0.000 2.322 987 Q HA 0.584 4.924 4.340 0.000 0.000 0.256 987 Q C -1.038 174.978 176.000 0.026 0.000 0.960 987 Q CA -0.725 55.105 55.803 0.046 0.000 0.934 987 Q CB 0.965 29.712 28.738 0.014 0.000 1.200 987 Q HN 0.695 nan 8.270 nan 0.000 0.435 988 V N 0.816 120.718 119.914 -0.020 0.000 2.815 988 V HA 0.671 4.791 4.120 0.000 0.000 0.314 988 V C -0.856 175.107 176.094 -0.218 0.000 1.064 988 V CA -0.904 61.309 62.300 -0.144 0.000 0.952 988 V CB 1.857 33.528 31.823 -0.253 0.000 1.020 988 V HN 0.873 nan 8.190 nan 0.000 0.439 989 E N 1.711 121.746 120.200 -0.276 0.000 2.210 989 E HA 0.577 4.927 4.350 0.000 0.000 0.266 989 E C -1.563 174.855 176.600 -0.304 0.000 0.883 989 E CA -0.673 55.615 56.400 -0.187 0.000 0.761 989 E CB 1.794 31.457 29.700 -0.063 0.000 1.156 989 E HN 0.639 nan 8.360 nan 0.000 0.412 990 F N 1.610 121.559 119.950 -0.002 0.000 2.321 990 F HA 0.252 4.780 4.527 0.000 0.000 0.318 990 F C 1.765 177.569 175.800 0.008 0.000 1.129 990 F CA -0.385 57.625 58.000 0.017 0.000 1.074 990 F CB 0.435 39.454 39.000 0.030 0.000 1.432 990 F HN 0.598 nan 8.300 nan 0.000 0.502 991 E N 0.109 120.437 120.200 0.213 0.000 2.110 991 E HA -0.204 4.146 4.350 0.000 0.000 0.193 991 E C 1.268 177.914 176.600 0.077 0.000 0.988 991 E CA 1.509 57.975 56.400 0.109 0.000 0.804 991 E CB -0.269 29.485 29.700 0.090 0.000 0.745 991 E HN 0.580 nan 8.360 nan 0.000 0.458 992 D N -0.879 119.567 120.400 0.076 0.000 2.363 992 D HA -0.007 4.633 4.640 0.000 0.000 0.226 992 D C 1.331 177.667 176.300 0.059 0.000 1.020 992 D CA 0.850 54.878 54.000 0.046 0.000 0.892 992 D CB 0.141 40.952 40.800 0.019 0.000 0.900 992 D HN 0.274 nan 8.370 nan 0.000 0.531 993 G N 0.246 109.096 108.800 0.084 0.000 2.241 993 G HA2 -0.309 3.652 3.960 0.000 0.000 0.244 993 G HA3 -0.309 3.652 3.960 0.000 0.000 0.244 993 G C 0.476 175.421 174.900 0.075 0.000 0.998 993 G CA 0.381 45.519 45.100 0.063 0.000 0.621 993 G HN 0.859 nan 8.290 nan 0.000 0.519 994 S N 0.180 115.941 115.700 0.103 0.000 2.568 994 S HA 0.566 5.036 4.470 0.000 0.000 0.282 994 S C 0.017 174.703 174.600 0.144 0.000 1.338 994 S CA 0.498 58.740 58.200 0.071 0.000 1.045 994 S CB 1.443 64.633 63.200 -0.018 0.000 0.873 994 S HN 0.681 nan 8.310 nan 0.000 0.516 995 Q N 0.353 120.198 119.800 0.075 0.000 2.433 995 Q HA 0.808 5.148 4.340 0.000 0.000 0.279 995 Q C -1.483 174.560 176.000 0.072 0.000 1.105 995 Q CA -0.986 54.866 55.803 0.083 0.000 0.815 995 Q CB 2.098 30.851 28.738 0.025 0.000 1.403 995 Q HN 0.647 nan 8.270 nan 0.000 0.435 996 L N 0.190 121.467 121.223 0.091 0.000 2.518 996 L HA 0.495 4.835 4.340 0.000 0.000 0.257 996 L C -1.840 175.068 176.870 0.064 0.000 0.980 996 L CA -0.645 54.242 54.840 0.079 0.000 0.837 996 L CB 2.620 44.773 42.059 0.156 0.000 1.410 996 L HN 0.458 nan 8.230 nan 0.000 0.410 997 V N 4.217 124.160 119.914 0.049 0.000 2.347 997 V HA 0.691 4.811 4.120 0.000 0.000 0.280 997 V C -0.247 175.904 176.094 0.095 0.000 1.021 997 V CA -0.363 61.971 62.300 0.057 0.000 0.847 997 V CB 1.444 33.281 31.823 0.022 0.000 0.990 997 V HN 0.621 nan 8.190 nan 0.000 0.444 998 V N 2.723 122.719 119.914 0.136 0.000 3.046 998 V HA 0.709 4.829 4.120 0.000 0.000 0.316 998 V C -0.332 175.897 176.094 0.226 0.000 1.104 998 V CA -1.158 61.242 62.300 0.167 0.000 1.006 998 V CB 2.052 33.973 31.823 0.164 0.000 1.058 998 V HN 0.681 nan 8.190 nan 0.000 0.440 999 K N 0.252 120.775 120.400 0.205 0.000 2.109 999 K HA 0.453 4.773 4.320 0.000 0.000 0.243 999 K C 1.138 177.891 176.600 0.256 0.000 1.006 999 K CA -0.568 55.854 56.287 0.224 0.000 0.917 999 K CB 1.175 33.758 32.500 0.139 0.000 1.081 999 K HN 0.753 nan 8.250 nan 0.000 0.468 1000 R N 1.085 121.751 120.500 0.277 0.000 2.113 1000 R HA -0.248 4.093 4.340 0.000 0.000 0.244 1000 R C 1.256 177.562 176.300 0.009 0.000 1.142 1000 R CA 2.425 58.616 56.100 0.151 0.000 0.953 1000 R CB -0.260 30.129 30.300 0.148 0.000 0.860 1000 R HN 0.654 nan 8.270 nan 0.000 0.438 1001 D N -0.220 120.196 120.400 0.026 0.000 2.350 1001 D HA -0.116 4.524 4.640 0.000 0.000 0.216 1001 D C 0.500 176.814 176.300 0.024 0.000 0.968 1001 D CA 0.933 54.924 54.000 -0.015 0.000 0.894 1001 D CB 0.002 40.812 40.800 0.018 0.000 0.909 1001 D HN 0.240 nan 8.370 nan 0.000 0.520 1002 D N -0.575 119.880 120.400 0.090 0.000 2.340 1002 D HA 0.083 4.723 4.640 0.000 0.000 0.217 1002 D C -0.523 175.907 176.300 0.217 0.000 1.081 1002 D CA 0.080 54.196 54.000 0.193 0.000 0.842 1002 D CB 0.922 41.816 40.800 0.157 0.000 0.934 1002 D HN 0.020 nan 8.370 nan 0.000 0.511 1003 V N 1.200 121.147 119.914 0.055 0.000 2.495 1003 V HA 0.302 4.422 4.120 0.000 0.000 0.298 1003 V C -0.936 175.093 176.094 -0.108 0.000 1.031 1003 V CA -0.781 61.536 62.300 0.028 0.000 0.871 1003 V CB 1.626 33.375 31.823 -0.124 0.000 0.988 1003 V HN -0.062 nan 8.190 nan 0.000 0.432 1004 Y N 2.331 122.666 120.300 0.059 0.000 2.328 1004 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 1004 Y C 0.898 176.799 175.900 0.002 0.000 0.960 1004 Y CA -0.648 57.469 58.100 0.029 0.000 1.134 1004 Y CB 2.073 40.557 38.460 0.040 0.000 1.166 1004 Y HN 0.764 nan 8.280 nan 0.000 0.464 1005 T N 1.677 116.271 114.554 0.067 0.000 2.874 1005 T HA 0.728 5.078 4.350 0.000 0.000 0.281 1005 T C -0.218 174.514 174.700 0.053 0.000 0.994 1005 T CA -0.788 61.330 62.100 0.030 0.000 1.015 1005 T CB 0.920 69.774 68.868 -0.024 0.000 1.028 1005 T HN 0.465 nan 8.240 nan 0.000 0.523 1006 L N 0.897 122.139 121.223 0.031 0.000 2.332 1006 L HA 0.420 4.760 4.340 0.000 0.000 0.269 1006 L C 0.965 177.844 176.870 0.016 0.000 1.016 1006 L CA -1.134 53.722 54.840 0.028 0.000 0.809 1006 L CB 1.049 43.122 42.059 0.024 0.000 1.280 1006 L HN 0.658 nan 8.230 nan 0.000 0.447 1007 D N 0.053 120.461 120.400 0.014 0.000 2.269 1007 D HA -0.015 4.625 4.640 0.000 0.000 0.208 1007 D C 0.341 176.644 176.300 0.006 0.000 0.963 1007 D CA 1.237 55.243 54.000 0.009 0.000 0.864 1007 D CB 0.586 41.391 40.800 0.008 0.000 0.936 1007 D HN 0.527 nan 8.370 nan 0.000 0.505 1008 E N 0.000 120.204 120.200 0.007 0.000 2.725 1008 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1008 E CA 0.000 56.403 56.400 0.006 0.000 0.976 1008 E CB 0.000 29.704 29.700 0.006 0.000 0.812 1008 E HN 0.000 nan 8.360 nan 0.000 0.440