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 2qqs_1_A DATA FIRST_RESID 897 DATA SEQUENCE QSITAGQKVI SKHKNGRFYQ CEVVRLTTET FYEVNFDDGS FSDNLYPEDI DATA SEQUENCE VSQDCLQFGP PAEGEVVQVR WTDGQVYGAK FVASHPIQMY QVEFEDGSQL DATA SEQUENCE VVKRDDVYT 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 897 Q HA 0.000 nan 4.340 nan 0.000 0.214 897 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 897 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 897 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 898 S N 0.037 115.736 115.700 -0.000 0.000 2.600 898 S HA 0.794 5.226 4.470 -0.062 0.000 0.300 898 S C -0.539 174.067 174.600 0.009 0.000 1.087 898 S CA -0.538 57.666 58.200 0.007 0.000 0.965 898 S CB 0.872 64.095 63.200 0.039 0.000 1.089 898 S HN 0.233 nan 8.310 nan 0.000 0.496 899 I N 2.524 123.103 120.570 0.014 0.000 2.488 899 I HA 0.458 4.591 4.170 -0.062 0.000 0.299 899 I C 0.353 176.527 176.117 0.095 0.000 0.984 899 I CA -0.243 61.056 61.300 -0.001 0.000 1.250 899 I CB 1.894 39.783 38.000 -0.185 0.000 1.389 899 I HN 0.653 nan 8.210 nan 0.000 0.488 900 T N 1.443 116.037 114.554 0.067 0.000 2.883 900 T HA 0.781 5.094 4.350 -0.062 0.000 0.296 900 T C -0.382 174.359 174.700 0.069 0.000 1.117 900 T CA -1.063 61.085 62.100 0.080 0.000 1.006 900 T CB 1.496 70.394 68.868 0.049 0.000 1.191 900 T HN 0.676 nan 8.240 nan 0.000 0.508 901 A N -0.182 122.677 122.820 0.065 0.000 2.462 901 A HA 0.598 4.881 4.320 -0.062 0.000 0.243 901 A C 1.544 179.146 177.584 0.030 0.000 1.076 901 A CA 0.402 52.469 52.037 0.051 0.000 0.773 901 A CB -1.118 17.908 19.000 0.043 0.000 1.010 901 A HN 2.400 nan 8.150 nan 0.000 0.493 902 G N 0.261 109.074 108.800 0.021 0.000 2.176 902 G HA2 -0.205 3.718 3.960 -0.062 0.000 0.232 902 G HA3 -0.205 3.718 3.960 -0.062 0.000 0.232 902 G C 0.293 175.196 174.900 0.005 0.000 0.986 902 G CA 0.415 45.522 45.100 0.011 0.000 0.643 902 G HN 1.034 nan 8.290 nan 0.000 0.522 903 Q N 0.799 120.601 119.800 0.003 0.000 2.261 903 Q HA 0.473 4.776 4.340 -0.062 0.000 0.252 903 Q C -0.101 175.889 176.000 -0.017 0.000 0.915 903 Q CA -0.695 55.104 55.803 -0.007 0.000 0.915 903 Q CB 0.523 29.254 28.738 -0.011 0.000 1.204 903 Q HN 0.120 nan 8.270 nan 0.000 0.421 904 K N 2.592 122.984 120.400 -0.013 0.000 2.249 904 K HA 0.332 4.615 4.320 -0.062 0.000 0.280 904 K C -0.184 176.407 176.600 -0.015 0.000 1.033 904 K CA -0.159 56.120 56.287 -0.013 0.000 0.946 904 K CB 0.897 33.397 32.500 -0.000 0.000 1.005 904 K HN 0.518 nan 8.250 nan 0.000 0.469 905 V N -0.983 118.922 119.914 -0.015 0.000 3.202 905 V HA 0.588 4.670 4.120 -0.062 0.000 0.306 905 V C -0.812 175.312 176.094 0.050 0.000 1.283 905 V CA -1.305 60.995 62.300 -0.001 0.000 1.065 905 V CB 2.050 33.847 31.823 -0.044 0.000 1.079 905 V HN 0.684 nan 8.190 nan 0.000 0.448 906 I N 1.330 121.967 120.570 0.113 0.000 2.418 906 I HA 0.827 4.960 4.170 -0.062 0.000 0.287 906 I C -0.367 176.001 176.117 0.417 0.000 1.008 906 I CA 0.241 61.675 61.300 0.224 0.000 1.104 906 I CB 1.500 39.599 38.000 0.165 0.000 1.264 906 I HN 0.974 nan 8.210 nan 0.000 0.438 907 S N 5.987 121.992 115.700 0.509 0.000 2.579 907 S HA 0.438 4.870 4.470 -0.062 0.000 0.272 907 S C -1.110 173.842 174.600 0.588 0.000 1.141 907 S CA -0.840 57.711 58.200 0.586 0.000 0.843 907 S CB 1.527 64.908 63.200 0.302 0.000 1.122 907 S HN 0.636 nan 8.310 nan 0.000 0.468 908 K N 2.130 122.678 120.400 0.246 0.000 2.379 908 K HA 0.146 4.429 4.320 -0.062 0.000 0.284 908 K C -0.374 176.329 176.600 0.173 0.000 1.044 908 K CA -0.077 56.137 56.287 -0.121 0.000 0.974 908 K CB 0.155 32.352 32.500 -0.505 0.000 0.962 908 K HN 0.707 nan 8.250 nan 0.000 0.474 909 H N 2.566 121.607 119.070 -0.049 0.000 2.547 909 H HA 0.074 4.598 4.556 -0.054 0.000 0.362 909 H C 0.868 176.020 175.328 -0.293 0.000 1.181 909 H CA 0.322 56.036 56.048 -0.556 0.000 1.376 909 H CB 1.130 30.363 29.762 -0.881 0.000 1.488 909 H HN 0.544 nan 8.280 nan 0.000 0.583 910 K N 1.176 121.084 120.400 -0.820 0.000 2.281 910 K HA -0.170 4.112 4.320 -0.062 0.000 0.203 910 K C 1.294 177.791 176.600 -0.171 0.000 1.046 910 K CA 1.262 57.305 56.287 -0.407 0.000 0.938 910 K CB -0.026 32.226 32.500 -0.414 0.000 0.737 910 K HN 0.696 nan 8.250 nan 0.000 0.458 911 N N -0.241 118.465 118.700 0.010 0.000 2.520 911 N HA -0.093 4.610 4.740 -0.062 0.000 0.185 911 N C 1.041 176.578 175.510 0.045 0.000 1.068 911 N CA 1.418 54.522 53.050 0.089 0.000 0.911 911 N CB -0.021 38.578 38.487 0.187 0.000 0.961 911 N HN 0.224 nan 8.380 nan 0.000 0.446 912 G N -0.770 108.037 108.800 0.010 0.000 2.163 912 G HA2 -0.227 3.696 3.960 -0.062 0.000 0.213 912 G HA3 -0.227 3.696 3.960 -0.062 0.000 0.213 912 G C -0.171 174.676 174.900 -0.089 0.000 0.991 912 G CA -0.101 44.971 45.100 -0.047 0.000 0.653 912 G HN 0.523 nan 8.290 nan 0.000 0.518 913 R N -0.992 119.490 120.500 -0.031 0.000 2.832 913 R HA 0.731 5.034 4.340 -0.062 0.000 0.271 913 R C -0.758 175.439 176.300 -0.171 0.000 0.996 913 R CA -0.913 55.131 56.100 -0.093 0.000 0.977 913 R CB 1.096 31.356 30.300 -0.066 0.000 1.168 913 R HN 0.034 nan 8.270 nan 0.000 0.482 914 F N 1.182 121.075 119.950 -0.096 0.000 2.394 914 F HA 0.372 4.864 4.527 -0.059 0.000 0.340 914 F C -0.266 175.395 175.800 -0.233 0.000 1.105 914 F CA 0.075 58.068 58.000 -0.012 0.000 1.124 914 F CB 0.752 39.732 39.000 -0.033 0.000 1.145 914 F HN 0.282 nan 8.300 nan 0.000 0.505 915 Y N 0.450 120.993 120.300 0.405 0.000 2.588 915 Y HA 0.251 4.765 4.550 -0.061 0.000 0.343 915 Y C -0.247 175.812 175.900 0.265 0.000 1.065 915 Y CA -1.338 56.956 58.100 0.324 0.000 1.038 915 Y CB 1.363 40.090 38.460 0.446 0.000 1.297 915 Y HN 0.374 nan 8.280 nan 0.000 0.467 916 Q N 1.372 121.379 119.800 0.344 0.000 2.304 916 Q HA 0.162 4.465 4.340 -0.062 0.000 0.301 916 Q C -1.123 174.932 176.000 0.092 0.000 1.063 916 Q CA 0.678 56.590 55.803 0.183 0.000 0.947 916 Q CB 0.472 29.296 28.738 0.142 0.000 1.201 916 Q HN 0.648 nan 8.270 nan 0.000 0.389 917 C N 2.439 121.707 119.300 -0.053 0.000 2.686 917 C HA 0.351 4.774 4.460 -0.062 0.000 0.318 917 C C -0.142 174.763 174.990 -0.142 0.000 1.160 917 C CA -0.875 57.984 59.018 -0.266 0.000 1.396 917 C CB 1.717 29.204 27.740 -0.421 0.000 1.924 917 C HN 0.841 nan 8.230 nan 0.000 0.471 918 E N 1.452 121.571 120.200 -0.135 0.000 2.134 918 E HA 0.528 4.841 4.350 -0.062 0.000 0.278 918 E C -0.701 175.860 176.600 -0.065 0.000 0.959 918 E CA -0.362 55.996 56.400 -0.070 0.000 0.783 918 E CB 0.961 30.639 29.700 -0.037 0.000 1.095 918 E HN 0.558 nan 8.360 nan 0.000 0.399 919 V N 5.868 125.762 119.914 -0.032 0.000 2.425 919 V HA -0.022 4.060 4.120 -0.062 0.000 0.276 919 V C 1.368 177.474 176.094 0.021 0.000 1.017 919 V CA 0.116 62.423 62.300 0.013 0.000 1.062 919 V CB 0.207 32.062 31.823 0.053 0.000 0.997 919 V HN 0.727 nan 8.190 nan 0.000 0.476 920 V N 1.909 121.834 119.914 0.019 0.000 3.354 920 V HA 0.345 4.428 4.120 -0.062 0.000 0.258 920 V C 0.744 176.853 176.094 0.026 0.000 1.159 920 V CA 0.734 63.045 62.300 0.017 0.000 1.125 920 V CB -0.557 31.272 31.823 0.011 0.000 0.774 920 V HN 0.917 nan 8.190 nan 0.000 0.464 921 R N -0.298 120.225 120.500 0.039 0.000 2.634 921 R HA 0.557 4.860 4.340 -0.062 0.000 0.263 921 R C -2.256 174.067 176.300 0.037 0.000 1.060 921 R CA -0.702 55.416 56.100 0.030 0.000 0.898 921 R CB 1.463 31.771 30.300 0.014 0.000 1.253 921 R HN 0.150 nan 8.270 nan 0.000 0.461 922 L N 3.581 124.809 121.223 0.008 0.000 2.333 922 L HA 0.598 4.901 4.340 -0.062 0.000 0.280 922 L C -0.637 176.187 176.870 -0.077 0.000 1.004 922 L CA -0.725 54.084 54.840 -0.052 0.000 0.820 922 L CB 2.113 44.156 42.059 -0.028 0.000 1.247 922 L HN 0.993 nan 8.230 nan 0.000 0.416 923 T N -1.667 112.814 114.554 -0.122 0.000 2.886 923 T HA 0.488 4.801 4.350 -0.062 0.000 0.292 923 T C -0.099 174.539 174.700 -0.103 0.000 1.012 923 T CA -0.737 61.310 62.100 -0.088 0.000 0.982 923 T CB 1.700 70.531 68.868 -0.061 0.000 1.018 923 T HN 0.538 nan 8.240 nan 0.000 0.451 924 T N 0.978 115.493 114.554 -0.065 0.000 2.832 924 T HA 0.553 4.866 4.350 -0.062 0.000 0.296 924 T C -0.373 174.319 174.700 -0.014 0.000 0.968 924 T CA -0.768 61.311 62.100 -0.034 0.000 1.107 924 T CB 1.077 69.938 68.868 -0.012 0.000 0.916 924 T HN 0.880 nan 8.240 nan 0.000 0.517 925 E N 2.333 122.547 120.200 0.025 0.000 2.278 925 E HA 0.313 4.626 4.350 -0.062 0.000 0.272 925 E C -1.246 175.384 176.600 0.050 0.000 0.890 925 E CA -0.727 55.671 56.400 -0.004 0.000 0.770 925 E CB 1.749 31.431 29.700 -0.030 0.000 1.212 925 E HN 0.697 nan 8.360 nan 0.000 0.415 926 T N 3.635 118.171 114.554 -0.030 0.000 2.837 926 T HA 0.495 4.807 4.350 -0.062 0.000 0.285 926 T C -0.487 174.175 174.700 -0.063 0.000 0.984 926 T CA -0.296 61.860 62.100 0.093 0.000 1.049 926 T CB 0.227 69.173 68.868 0.131 0.000 0.947 926 T HN 0.219 nan 8.240 nan 0.000 0.472 927 F N 0.755 120.839 119.950 0.223 0.000 2.594 927 F HA 0.547 5.036 4.527 -0.063 0.000 0.335 927 F C -0.178 175.904 175.800 0.471 0.000 1.058 927 F CA -1.244 56.883 58.000 0.211 0.000 0.981 927 F CB 1.511 40.606 39.000 0.157 0.000 1.289 927 F HN 0.512 nan 8.300 nan 0.000 0.490 928 Y N 0.465 120.994 120.300 0.382 0.000 2.376 928 Y HA 0.303 4.824 4.550 -0.049 0.000 0.340 928 Y C -0.351 175.716 175.900 0.278 0.000 0.965 928 Y CA -1.028 57.273 58.100 0.335 0.000 1.078 928 Y CB 1.999 40.674 38.460 0.357 0.000 1.193 928 Y HN 0.502 nan 8.280 nan 0.000 0.452 929 E N 3.849 124.205 120.200 0.260 0.000 2.174 929 E HA 0.498 4.811 4.350 -0.062 0.000 0.282 929 E C -1.388 175.195 176.600 -0.028 0.000 0.992 929 E CA -0.684 55.822 56.400 0.177 0.000 0.803 929 E CB 1.336 31.163 29.700 0.212 0.000 1.090 929 E HN 0.492 nan 8.360 nan 0.000 0.396 930 V N 1.534 121.466 119.914 0.030 0.000 3.074 930 V HA 0.595 4.678 4.120 -0.062 0.000 0.314 930 V C -0.831 175.170 176.094 -0.154 0.000 1.117 930 V CA -1.151 61.072 62.300 -0.128 0.000 1.014 930 V CB 2.121 33.784 31.823 -0.267 0.000 1.057 930 V HN 0.576 nan 8.190 nan 0.000 0.438 931 N N 1.812 120.400 118.700 -0.187 0.000 2.800 931 N HA 0.516 5.219 4.740 -0.062 0.000 0.240 931 N C -0.863 174.583 175.510 -0.107 0.000 1.096 931 N CA -0.255 52.740 53.050 -0.091 0.000 0.877 931 N CB 0.403 38.865 38.487 -0.041 0.000 1.138 931 N HN 0.704 nan 8.380 nan 0.000 0.509 932 F N 0.337 120.313 119.950 0.043 0.000 2.629 932 F HA -0.068 4.419 4.527 -0.067 0.000 0.377 932 F C 1.480 177.274 175.800 -0.010 0.000 1.101 932 F CA 0.070 58.063 58.000 -0.012 0.000 1.301 932 F CB 0.570 39.489 39.000 -0.136 0.000 1.062 932 F HN 0.376 nan 8.300 nan 0.000 0.583 933 D N 0.707 121.221 120.400 0.191 0.000 2.407 933 D HA -0.140 4.463 4.640 -0.062 0.000 0.234 933 D C 1.014 177.360 176.300 0.077 0.000 1.029 933 D CA 0.839 54.905 54.000 0.110 0.000 0.937 933 D CB -0.278 40.583 40.800 0.102 0.000 0.882 933 D HN 0.466 nan 8.370 nan 0.000 0.531 934 D N -1.290 119.153 120.400 0.072 0.000 2.424 934 D HA 0.127 4.730 4.640 -0.062 0.000 0.220 934 D C 1.503 177.811 176.300 0.013 0.000 1.150 934 D CA 0.074 54.075 54.000 0.003 0.000 0.831 934 D CB -0.181 40.563 40.800 -0.093 0.000 0.981 934 D HN 0.116 nan 8.370 nan 0.000 0.500 935 G N 0.370 109.203 108.800 0.056 0.000 2.184 935 G HA2 -0.318 3.605 3.960 -0.062 0.000 0.264 935 G HA3 -0.318 3.605 3.960 -0.062 0.000 0.264 935 G C 0.515 175.471 174.900 0.094 0.000 0.975 935 G CA 0.770 45.904 45.100 0.058 0.000 0.642 935 G HN 0.832 nan 8.290 nan 0.000 0.536 936 S N -0.403 115.369 115.700 0.120 0.000 2.677 936 S HA 0.954 5.387 4.470 -0.062 0.000 0.290 936 S C -0.142 174.686 174.600 0.379 0.000 1.124 936 S CA 0.060 58.371 58.200 0.186 0.000 1.017 936 S CB 2.131 65.335 63.200 0.006 0.000 1.215 936 S HN 1.781 nan 8.310 nan 0.000 0.524 937 F N -1.973 118.091 119.950 0.190 0.000 2.779 937 F HA 0.817 5.309 4.527 -0.059 0.000 0.316 937 F C -0.995 174.979 175.800 0.289 0.000 1.164 937 F CA -0.665 57.448 58.000 0.189 0.000 0.924 937 F CB 1.263 40.298 39.000 0.058 0.000 1.348 937 F HN 0.765 nan 8.300 nan 0.000 0.467 938 S N 0.042 115.815 115.700 0.122 0.000 2.543 938 S HA 0.399 4.832 4.470 -0.062 0.000 0.273 938 S C -1.441 173.297 174.600 0.230 0.000 1.152 938 S CA -0.173 58.044 58.200 0.028 0.000 0.910 938 S CB 1.407 64.873 63.200 0.443 0.000 1.105 938 S HN 0.894 nan 8.310 nan 0.000 0.465 939 D N 1.942 122.453 120.400 0.185 0.000 2.469 939 D HA 0.115 4.718 4.640 -0.062 0.000 0.215 939 D C 0.477 176.887 176.300 0.182 0.000 1.154 939 D CA -0.202 53.969 54.000 0.285 0.000 0.832 939 D CB -0.190 40.789 40.800 0.299 0.000 1.008 939 D HN 0.430 nan 8.370 nan 0.000 0.506 940 N N 1.292 120.045 118.700 0.088 0.000 2.451 940 N HA 0.075 4.778 4.740 -0.062 0.000 0.264 940 N C -0.475 175.135 175.510 0.167 0.000 1.167 940 N CA -0.266 52.793 53.050 0.014 0.000 0.898 940 N CB 0.137 38.517 38.487 -0.179 0.000 1.176 940 N HN 0.205 nan 8.380 nan 0.000 0.507 941 L N 1.358 122.736 121.223 0.259 0.000 2.289 941 L HA 0.364 4.667 4.340 -0.062 0.000 0.285 941 L C -0.211 176.655 176.870 -0.007 0.000 1.049 941 L CA -1.007 53.909 54.840 0.127 0.000 0.804 941 L CB 0.779 43.006 42.059 0.281 0.000 1.195 941 L HN 0.119 nan 8.230 nan 0.000 0.428 942 Y N 4.187 124.470 120.300 -0.028 0.000 2.359 942 Y HA 0.063 4.593 4.550 -0.033 0.000 0.330 942 Y C -1.256 174.431 175.900 -0.354 0.000 1.143 942 Y CA -1.604 56.335 58.100 -0.269 0.000 1.318 942 Y CB 0.445 38.777 38.460 -0.214 0.000 1.234 942 Y HN 0.526 nan 8.280 nan 0.000 0.522 943 P HA -0.231 nan 4.420 nan 0.000 0.217 943 P C 0.540 177.730 177.300 -0.184 0.000 1.148 943 P CA 1.696 64.377 63.100 -0.698 0.000 0.834 943 P CB 0.233 31.573 31.700 -0.601 0.000 0.783 944 E N -0.896 119.246 120.200 -0.098 0.000 2.268 944 E HA -0.137 4.176 4.350 -0.062 0.000 0.195 944 E C 1.237 177.859 176.600 0.038 0.000 0.995 944 E CA 0.915 57.298 56.400 -0.028 0.000 0.836 944 E CB -0.740 28.933 29.700 -0.046 0.000 0.763 944 E HN 0.349 nan 8.360 nan 0.000 0.491 945 D N 0.149 120.595 120.400 0.077 0.000 2.363 945 D HA -0.031 4.571 4.640 -0.062 0.000 0.220 945 D C 0.074 176.477 176.300 0.171 0.000 0.994 945 D CA 0.374 54.457 54.000 0.139 0.000 0.890 945 D CB 0.162 41.073 40.800 0.185 0.000 0.906 945 D HN 0.144 nan 8.370 nan 0.000 0.530 946 I N 2.388 123.057 120.570 0.164 0.000 2.308 946 I HA -0.025 4.108 4.170 -0.062 0.000 0.293 946 I C 1.659 177.847 176.117 0.117 0.000 1.078 946 I CA -0.060 61.342 61.300 0.171 0.000 1.292 946 I CB 0.792 38.916 38.000 0.206 0.000 1.423 946 I HN -0.173 nan 8.210 nan 0.000 0.493 947 V N 3.221 123.200 119.914 0.109 0.000 3.506 947 V HA -0.001 4.081 4.120 -0.062 0.000 0.263 947 V C 1.780 177.914 176.094 0.068 0.000 1.203 947 V CA 1.136 63.484 62.300 0.080 0.000 1.133 947 V CB 0.020 31.888 31.823 0.076 0.000 0.802 947 V HN 0.738 nan 8.190 nan 0.000 0.459 948 S N 0.919 116.661 115.700 0.071 0.000 2.446 948 S HA 0.070 4.502 4.470 -0.062 0.000 0.225 948 S C 0.858 175.486 174.600 0.046 0.000 1.016 948 S CA 0.447 58.679 58.200 0.054 0.000 0.943 948 S CB -0.407 62.826 63.200 0.054 0.000 0.786 948 S HN 0.939 nan 8.310 nan 0.000 0.508 949 Q N -0.354 119.479 119.800 0.056 0.000 2.462 949 Q HA 0.505 4.808 4.340 -0.062 0.000 0.285 949 Q C -2.028 174.033 176.000 0.102 0.000 1.035 949 Q CA -1.025 54.818 55.803 0.067 0.000 0.799 949 Q CB 0.879 29.639 28.738 0.038 0.000 1.452 949 Q HN 0.001 nan 8.270 nan 0.000 0.404 950 D N 0.492 120.994 120.400 0.169 0.000 2.339 950 D HA 0.205 4.808 4.640 -0.062 0.000 0.241 950 D C -0.241 176.160 176.300 0.168 0.000 1.183 950 D CA -0.281 53.814 54.000 0.158 0.000 0.859 950 D CB 1.078 41.969 40.800 0.152 0.000 1.067 950 D HN 0.667 nan 8.370 nan 0.000 0.484 951 C N 3.553 122.910 119.300 0.096 0.000 2.865 951 C HA 0.157 4.580 4.460 -0.062 0.000 0.280 951 C C 2.392 177.404 174.990 0.038 0.000 1.255 951 C CA -0.420 58.667 59.018 0.115 0.000 1.705 951 C CB -0.682 27.200 27.740 0.237 0.000 2.080 951 C HN 0.671 nan 8.230 nan 0.000 0.591 952 L N 1.294 122.493 121.223 -0.040 0.000 2.552 952 L HA -0.052 4.251 4.340 -0.062 0.000 0.227 952 L C 2.260 179.031 176.870 -0.165 0.000 1.146 952 L CA 1.288 56.068 54.840 -0.099 0.000 0.858 952 L CB -0.130 41.864 42.059 -0.109 0.000 0.969 952 L HN 0.459 nan 8.230 nan 0.000 0.451 953 Q N -1.669 117.974 119.800 -0.262 0.000 2.404 953 Q HA 0.052 4.355 4.340 -0.062 0.000 0.262 953 Q C 1.009 176.587 176.000 -0.703 0.000 0.846 953 Q CA 0.514 55.988 55.803 -0.549 0.000 0.978 953 Q CB 0.201 28.484 28.738 -0.759 0.000 1.156 953 Q HN 0.379 nan 8.270 nan 0.000 0.548 954 F N -0.167 119.780 119.950 -0.005 0.000 2.728 954 F HA 0.585 5.077 4.527 -0.058 0.000 0.314 954 F C 0.889 176.682 175.800 -0.011 0.000 1.094 954 F CA 0.117 58.111 58.000 -0.010 0.000 1.217 954 F CB 1.641 40.630 39.000 -0.018 0.000 1.056 954 F HN 0.202 nan 8.300 nan 0.000 0.577 955 G N 1.248 110.118 108.800 0.116 0.000 2.655 955 G HA2 -0.109 3.814 3.960 -0.062 0.000 0.680 955 G HA3 -0.109 3.814 3.960 -0.062 0.000 0.680 955 G C -2.942 171.980 174.900 0.037 0.000 1.302 955 G CA -1.361 43.791 45.100 0.086 0.000 0.872 955 G HN -0.099 nan 8.290 nan 0.000 0.540 956 P HA 0.320 nan 4.420 nan 0.000 0.270 956 P C -2.372 174.606 177.300 -0.536 0.000 1.223 956 P CA -0.662 62.169 63.100 -0.448 0.000 0.785 956 P CB -0.270 31.191 31.700 -0.398 0.000 0.923 957 P HA 0.069 nan 4.420 nan 0.000 0.271 957 P C -0.132 176.938 177.300 -0.384 0.000 1.233 957 P CA -0.005 62.719 63.100 -0.627 0.000 0.789 957 P CB 0.071 31.326 31.700 -0.742 0.000 0.951 958 A N 0.840 123.588 122.820 -0.120 0.000 2.507 958 A HA -0.010 4.273 4.320 -0.062 0.000 0.235 958 A C 0.629 178.329 177.584 0.194 0.000 1.070 958 A CA -0.026 52.025 52.037 0.022 0.000 0.768 958 A CB -0.418 18.588 19.000 0.011 0.000 1.011 958 A HN 0.605 nan 8.150 nan 0.000 0.502 959 E N 0.281 120.596 120.200 0.192 0.000 2.418 959 E HA 0.274 4.587 4.350 -0.062 0.000 0.261 959 E C 1.334 178.000 176.600 0.109 0.000 1.070 959 E CA 1.041 57.547 56.400 0.177 0.000 0.931 959 E CB 0.235 29.961 29.700 0.044 0.000 0.954 959 E HN 1.496 nan 8.360 nan 0.000 0.439 960 G N 3.321 112.158 108.800 0.061 0.000 2.186 960 G HA2 -0.373 3.550 3.960 -0.062 0.000 0.266 960 G HA3 -0.373 3.550 3.960 -0.062 0.000 0.266 960 G C 0.274 175.213 174.900 0.065 0.000 0.982 960 G CA 1.019 46.140 45.100 0.035 0.000 0.670 960 G HN 0.646 nan 8.290 nan 0.000 0.533 961 E N 0.203 120.473 120.200 0.116 0.000 2.415 961 E HA 0.367 4.680 4.350 -0.062 0.000 0.263 961 E C 0.834 177.480 176.600 0.078 0.000 0.995 961 E CA -0.345 56.103 56.400 0.080 0.000 0.915 961 E CB 0.642 30.376 29.700 0.057 0.000 0.951 961 E HN 0.263 nan 8.360 nan 0.000 0.449 962 V N 5.869 125.812 119.914 0.048 0.000 2.521 962 V HA 0.211 4.294 4.120 -0.062 0.000 0.286 962 V C 0.158 176.283 176.094 0.052 0.000 1.034 962 V CA 0.032 62.361 62.300 0.048 0.000 1.045 962 V CB 0.251 32.096 31.823 0.038 0.000 0.974 962 V HN 0.547 nan 8.190 nan 0.000 0.480 963 V N 2.537 122.491 119.914 0.067 0.000 2.925 963 V HA 0.711 4.794 4.120 -0.062 0.000 0.311 963 V C -0.872 175.282 176.094 0.100 0.000 1.104 963 V CA -1.043 61.303 62.300 0.076 0.000 0.954 963 V CB 2.130 34.007 31.823 0.090 0.000 1.022 963 V HN 0.636 nan 8.190 nan 0.000 0.427 964 Q N 1.470 121.333 119.800 0.105 0.000 2.257 964 Q HA 0.737 5.040 4.340 -0.062 0.000 0.255 964 Q C -0.716 175.389 176.000 0.176 0.000 0.920 964 Q CA -0.126 55.757 55.803 0.134 0.000 0.927 964 Q CB 1.702 30.498 28.738 0.097 0.000 1.229 964 Q HN 1.107 nan 8.270 nan 0.000 0.433 965 V N 4.066 124.133 119.914 0.255 0.000 2.577 965 V HA 0.511 4.594 4.120 -0.062 0.000 0.303 965 V C -1.044 175.281 176.094 0.385 0.000 1.042 965 V CA -0.939 61.561 62.300 0.334 0.000 0.872 965 V CB 1.779 33.847 31.823 0.409 0.000 0.998 965 V HN 0.796 nan 8.190 nan 0.000 0.423 966 R N 6.995 127.674 120.500 0.298 0.000 2.343 966 R HA 0.153 4.456 4.340 -0.062 0.000 0.326 966 R C 0.075 176.622 176.300 0.412 0.000 1.055 966 R CA -0.242 56.025 56.100 0.279 0.000 0.961 966 R CB 0.336 30.734 30.300 0.164 0.000 0.978 966 R HN 0.887 nan 8.270 nan 0.000 0.443 967 W N 3.719 125.191 121.300 0.287 0.000 1.966 967 W HA -0.039 4.598 4.660 -0.039 0.000 0.367 967 W C 0.858 177.470 176.519 0.154 0.000 1.451 967 W CA 0.234 57.730 57.345 0.251 0.000 1.538 967 W CB 0.784 30.421 29.460 0.295 0.000 1.251 967 W HN 0.638 nan 8.180 nan 0.000 0.671 968 T N -1.226 112.804 114.554 -0.873 0.000 3.118 968 T HA -0.171 4.141 4.350 -0.062 0.000 0.260 968 T C 0.645 175.184 174.700 -0.268 0.000 1.139 968 T CA 1.100 62.833 62.100 -0.613 0.000 1.085 968 T CB -0.373 67.976 68.868 -0.866 0.000 0.934 968 T HN 0.432 nan 8.240 nan 0.000 0.518 969 D N 0.817 121.168 120.400 -0.082 0.000 2.358 969 D HA 0.218 4.821 4.640 -0.062 0.000 0.224 969 D C 1.579 177.934 176.300 0.092 0.000 1.123 969 D CA 0.094 54.137 54.000 0.073 0.000 0.833 969 D CB -0.813 40.111 40.800 0.207 0.000 0.946 969 D HN 0.445 nan 8.370 nan 0.000 0.505 970 G N 0.274 109.117 108.800 0.071 0.000 2.200 970 G HA2 -0.314 3.609 3.960 -0.062 0.000 0.268 970 G HA3 -0.314 3.609 3.960 -0.062 0.000 0.268 970 G C 0.126 175.070 174.900 0.075 0.000 0.986 970 G CA 0.356 45.498 45.100 0.069 0.000 0.677 970 G HN 0.411 nan 8.290 nan 0.000 0.532 971 Q N -0.415 119.451 119.800 0.109 0.000 2.222 971 Q HA 0.592 4.895 4.340 -0.062 0.000 0.252 971 Q C 0.224 176.107 176.000 -0.196 0.000 0.926 971 Q CA -0.635 55.139 55.803 -0.048 0.000 0.899 971 Q CB 2.055 30.739 28.738 -0.091 0.000 1.250 971 Q HN 0.234 nan 8.270 nan 0.000 0.441 972 V N 3.407 123.136 119.914 -0.308 0.000 2.383 972 V HA 0.336 4.419 4.120 -0.062 0.000 0.275 972 V C -0.705 175.175 176.094 -0.357 0.000 1.036 972 V CA -0.532 61.657 62.300 -0.186 0.000 0.889 972 V CB -0.150 31.646 31.823 -0.046 0.000 0.985 972 V HN 0.560 nan 8.190 nan 0.000 0.459 973 Y N 1.820 122.232 120.300 0.187 0.000 2.509 973 Y HA 0.697 5.208 4.550 -0.066 0.000 0.341 973 Y C 0.941 176.973 175.900 0.220 0.000 1.038 973 Y CA -0.702 57.504 58.100 0.177 0.000 1.089 973 Y CB 1.741 40.290 38.460 0.149 0.000 1.241 973 Y HN 0.704 nan 8.280 nan 0.000 0.468 974 G N 0.420 109.420 108.800 0.334 0.000 2.403 974 G HA2 0.529 4.452 3.960 -0.062 0.000 0.259 974 G HA3 0.529 4.452 3.960 -0.062 0.000 0.259 974 G C -0.575 174.481 174.900 0.260 0.000 1.244 974 G CA 0.294 45.535 45.100 0.234 0.000 0.849 974 G HN 0.842 nan 8.290 nan 0.000 0.532 975 A N 1.917 124.820 122.820 0.138 0.000 3.502 975 A HA 0.987 5.270 4.320 -0.062 0.000 0.264 975 A C -0.607 176.984 177.584 0.013 0.000 1.099 975 A CA -0.662 51.376 52.037 0.002 0.000 0.690 975 A CB 1.528 20.387 19.000 -0.235 0.000 1.449 975 A HN 0.696 nan 8.150 nan 0.000 0.700 976 K N -0.475 119.912 120.400 -0.021 0.000 2.610 976 K HA 0.380 4.663 4.320 -0.062 0.000 0.274 976 K C -1.855 174.760 176.600 0.025 0.000 1.049 976 K CA -0.219 56.079 56.287 0.019 0.000 0.945 976 K CB 0.710 33.210 32.500 0.001 0.000 1.313 976 K HN 0.592 nan 8.250 nan 0.000 0.463 977 F N 5.271 125.177 119.950 -0.073 0.000 2.557 977 F HA 0.079 4.567 4.527 -0.065 0.000 0.384 977 F C 0.647 176.390 175.800 -0.094 0.000 1.057 977 F CA 0.336 58.277 58.000 -0.098 0.000 1.169 977 F CB 0.426 39.354 39.000 -0.120 0.000 1.070 977 F HN 0.387 nan 8.300 nan 0.000 0.554 978 V N 5.342 124.808 119.914 -0.747 0.000 2.326 978 V HA 0.354 4.437 4.120 -0.062 0.000 0.238 978 V C 0.862 176.348 176.094 -1.013 0.000 1.038 978 V CA 1.183 63.103 62.300 -0.633 0.000 1.032 978 V CB -0.454 31.162 31.823 -0.345 0.000 0.675 978 V HN 0.932 nan 8.190 nan 0.000 0.467 979 A N -1.000 120.997 122.820 -1.371 0.000 2.601 979 A HA 0.679 4.962 4.320 -0.062 0.000 0.291 979 A C -0.843 176.297 177.584 -0.739 0.000 1.075 979 A CA 0.121 51.574 52.037 -0.974 0.000 0.671 979 A CB 1.574 20.218 19.000 -0.593 0.000 1.277 979 A HN 0.164 nan 8.150 nan 0.000 0.417 980 S N 0.050 115.548 115.700 -0.337 0.000 2.640 980 S HA 0.571 5.004 4.470 -0.062 0.000 0.320 980 S C -1.184 173.361 174.600 -0.092 0.000 1.097 980 S CA -0.332 57.858 58.200 -0.016 0.000 1.092 980 S CB -0.029 63.280 63.200 0.182 0.000 0.988 980 S HN 0.656 nan 8.310 nan 0.000 0.470 981 H N 4.598 123.833 119.070 0.275 0.000 2.787 981 H HA 0.335 4.852 4.556 -0.064 0.000 0.275 981 H C -2.492 172.993 175.328 0.261 0.000 1.183 981 H CA -1.812 54.369 56.048 0.222 0.000 1.290 981 H CB 0.708 30.585 29.762 0.192 0.000 1.438 981 H HN 0.413 nan 8.280 nan 0.000 0.487 982 P HA 0.094 nan 4.420 nan 0.000 0.279 982 P C -0.386 177.032 177.300 0.197 0.000 1.318 982 P CA 0.115 63.343 63.100 0.214 0.000 0.819 982 P CB 0.356 32.142 31.700 0.143 0.000 0.927 983 I N 2.593 123.299 120.570 0.228 0.000 2.441 983 I HA 0.273 4.406 4.170 -0.062 0.000 0.295 983 I C 0.447 176.615 176.117 0.085 0.000 0.994 983 I CA -1.039 60.364 61.300 0.171 0.000 1.144 983 I CB 1.924 40.058 38.000 0.224 0.000 1.314 983 I HN 0.141 nan 8.210 nan 0.000 0.445 984 Q N 6.876 126.675 119.800 -0.002 0.000 2.295 984 Q HA 0.357 4.660 4.340 -0.062 0.000 0.259 984 Q C -1.129 174.679 176.000 -0.321 0.000 0.976 984 Q CA 0.191 55.890 55.803 -0.173 0.000 0.923 984 Q CB 0.719 29.343 28.738 -0.191 0.000 1.185 984 Q HN 0.383 nan 8.270 nan 0.000 0.410 985 M N 3.786 123.185 119.600 -0.334 0.000 2.598 985 M HA 0.362 4.805 4.480 -0.062 0.000 0.317 985 M C -1.041 174.974 176.300 -0.475 0.000 1.201 985 M CA -0.518 54.637 55.300 -0.242 0.000 0.971 985 M CB 1.343 33.937 32.600 -0.011 0.000 1.657 985 M HN 0.601 nan 8.290 nan 0.000 0.470 986 Y N 0.402 120.731 120.300 0.048 0.000 2.332 986 Y HA 0.342 4.855 4.550 -0.062 0.000 0.326 986 Y C 0.179 176.094 175.900 0.026 0.000 0.978 986 Y CA -0.664 57.453 58.100 0.027 0.000 1.205 986 Y CB 1.360 39.828 38.460 0.014 0.000 1.131 986 Y HN 0.554 nan 8.280 nan 0.000 0.462 987 Q N 4.331 124.205 119.800 0.124 0.000 2.314 987 Q HA 0.522 4.824 4.340 -0.062 0.000 0.257 987 Q C -0.650 175.389 176.000 0.065 0.000 0.975 987 Q CA -0.564 55.290 55.803 0.084 0.000 0.933 987 Q CB 0.899 29.666 28.738 0.048 0.000 1.195 987 Q HN 0.693 nan 8.270 nan 0.000 0.426 988 V N 0.731 120.661 119.914 0.026 0.000 3.267 988 V HA 0.707 4.790 4.120 -0.062 0.000 0.317 988 V C -0.740 175.288 176.094 -0.111 0.000 1.131 988 V CA -0.786 61.466 62.300 -0.080 0.000 1.031 988 V CB 1.870 33.573 31.823 -0.200 0.000 1.159 988 V HN 0.904 nan 8.190 nan 0.000 0.454 989 E N -0.289 119.779 120.200 -0.219 0.000 2.321 989 E HA 0.522 4.835 4.350 -0.062 0.000 0.278 989 E C -1.984 174.469 176.600 -0.245 0.000 0.902 989 E CA -0.626 55.698 56.400 -0.127 0.000 0.758 989 E CB 2.182 31.874 29.700 -0.013 0.000 1.213 989 E HN 0.599 nan 8.360 nan 0.000 0.426 990 F N 1.373 121.349 119.950 0.042 0.000 2.410 990 F HA 0.238 4.724 4.527 -0.069 0.000 0.324 990 F C 1.886 177.673 175.800 -0.021 0.000 1.093 990 F CA -0.452 57.553 58.000 0.008 0.000 1.028 990 F CB 0.733 39.715 39.000 -0.030 0.000 1.309 990 F HN 0.554 nan 8.300 nan 0.000 0.499 991 E N -0.067 120.225 120.200 0.153 0.000 2.150 991 E HA -0.191 4.122 4.350 -0.062 0.000 0.193 991 E C 0.888 177.511 176.600 0.038 0.000 0.985 991 E CA 1.480 57.921 56.400 0.068 0.000 0.814 991 E CB -0.530 29.201 29.700 0.052 0.000 0.752 991 E HN 0.706 nan 8.360 nan 0.000 0.466 992 D N 0.547 120.953 120.400 0.010 0.000 2.371 992 D HA -0.024 4.579 4.640 -0.062 0.000 0.221 992 D C 1.422 177.748 176.300 0.043 0.000 0.986 992 D CA 0.977 54.975 54.000 -0.004 0.000 0.899 992 D CB 0.123 40.884 40.800 -0.066 0.000 0.902 992 D HN 0.390 nan 8.370 nan 0.000 0.530 993 G N -0.113 108.741 108.800 0.089 0.000 2.176 993 G HA2 -0.258 3.665 3.960 -0.062 0.000 0.232 993 G HA3 -0.258 3.665 3.960 -0.062 0.000 0.232 993 G C 0.396 175.369 174.900 0.122 0.000 0.986 993 G CA 0.322 45.475 45.100 0.088 0.000 0.643 993 G HN 0.764 nan 8.290 nan 0.000 0.522 994 S N -0.688 115.126 115.700 0.190 0.000 2.608 994 S HA 0.698 5.131 4.470 -0.062 0.000 0.261 994 S C -0.070 174.719 174.600 0.314 0.000 1.314 994 S CA 0.171 58.493 58.200 0.204 0.000 0.992 994 S CB 1.681 64.974 63.200 0.154 0.000 0.935 994 S HN 0.624 nan 8.310 nan 0.000 0.564 995 Q N -0.148 119.794 119.800 0.237 0.000 2.352 995 Q HA 0.567 4.870 4.340 -0.062 0.000 0.270 995 Q C -1.758 174.348 176.000 0.177 0.000 1.006 995 Q CA -0.391 55.537 55.803 0.209 0.000 0.880 995 Q CB 2.080 30.881 28.738 0.105 0.000 1.392 995 Q HN 0.674 nan 8.270 nan 0.000 0.401 996 L N 1.603 122.945 121.223 0.200 0.000 2.455 996 L HA 0.601 4.904 4.340 -0.062 0.000 0.264 996 L C -0.750 176.196 176.870 0.128 0.000 0.968 996 L CA -1.124 53.810 54.840 0.156 0.000 0.827 996 L CB 2.323 44.500 42.059 0.197 0.000 1.317 996 L HN 0.334 nan 8.230 nan 0.000 0.407 997 V N 3.150 123.127 119.914 0.105 0.000 2.546 997 V HA 0.553 4.635 4.120 -0.062 0.000 0.284 997 V C -0.014 176.162 176.094 0.136 0.000 1.050 997 V CA -0.353 62.012 62.300 0.108 0.000 0.981 997 V CB 1.807 33.682 31.823 0.085 0.000 0.990 997 V HN 0.499 nan 8.190 nan 0.000 0.474 998 V N 4.664 124.674 119.914 0.160 0.000 3.188 998 V HA 0.520 4.603 4.120 -0.062 0.000 0.305 998 V C -0.013 176.211 176.094 0.216 0.000 1.232 998 V CA -0.579 61.824 62.300 0.172 0.000 1.043 998 V CB 2.599 34.520 31.823 0.163 0.000 1.068 998 V HN 0.876 nan 8.190 nan 0.000 0.439 999 K N 1.348 121.847 120.400 0.166 0.000 3.215 999 K HA 0.363 4.646 4.320 -0.062 0.000 0.171 999 K C 1.721 178.426 176.600 0.175 0.000 1.127 999 K CA -0.194 56.195 56.287 0.170 0.000 1.421 999 K CB -0.133 32.402 32.500 0.058 0.000 1.962 999 K HN 0.541 nan 8.250 nan 0.000 0.478 1000 R N 1.107 121.625 120.500 0.030 0.000 2.196 1000 R HA -0.229 4.074 4.340 -0.062 0.000 0.234 1000 R C 0.113 176.375 176.300 -0.063 0.000 1.113 1000 R CA 2.307 58.390 56.100 -0.028 0.000 0.899 1000 R CB -0.518 29.704 30.300 -0.129 0.000 0.863 1000 R HN 0.563 nan 8.270 nan 0.000 0.430 1001 D N -1.247 119.017 120.400 -0.227 0.000 3.090 1001 D HA -0.160 4.443 4.640 -0.062 0.000 0.215 1001 D C -0.167 175.787 176.300 -0.577 0.000 1.140 1001 D CA 0.824 54.589 54.000 -0.392 0.000 0.937 1001 D CB -0.885 39.736 40.800 -0.298 0.000 1.108 1001 D HN 0.437 nan 8.370 nan 0.000 0.420 1002 D N 0.348 120.567 120.400 -0.302 0.000 2.378 1002 D HA -0.036 4.567 4.640 -0.062 0.000 0.227 1002 D C 1.162 177.387 176.300 -0.125 0.000 1.012 1002 D CA 0.685 54.564 54.000 -0.202 0.000 0.905 1002 D CB 0.398 41.202 40.800 0.006 0.000 0.895 1002 D HN 0.277 nan 8.370 nan 0.000 0.532 1003 V N 0.106 119.889 119.914 -0.218 0.000 2.239 1003 V HA 0.294 4.377 4.120 -0.062 0.000 0.267 1003 V C -0.339 175.632 176.094 -0.206 0.000 1.056 1003 V CA -1.141 61.085 62.300 -0.123 0.000 0.830 1003 V CB -0.846 30.873 31.823 -0.174 0.000 1.090 1003 V HN -0.138 nan 8.190 nan 0.000 0.459 1004 Y N 1.954 122.257 120.300 0.005 0.000 2.457 1004 Y HA 0.513 5.026 4.550 -0.062 0.000 0.341 1004 Y C 1.202 177.067 175.900 -0.059 0.000 1.240 1004 Y CA 0.608 58.678 58.100 -0.049 0.000 1.437 1004 Y CB 0.726 39.126 38.460 -0.099 0.000 1.328 1004 Y HN 0.637 nan 8.280 nan 0.000 0.588 1005 T N 0.000 114.606 114.554 0.087 0.000 3.816 1005 T HA 0.000 4.313 4.350 -0.062 0.000 0.228 1005 T CA 0.000 62.111 62.100 0.018 0.000 1.349 1005 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 1005 T HN 0.000 nan 8.240 nan 0.000 0.658