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 1nqd_1_B DATA FIRST_RESID 891 DATA SEQUENCE IPGNEKLKEK ENNDSSDKAT VIPNFNTTMQ GSLLGDDSRD YYSFEVKEEG DATA SEQUENCE EVNIELDKKD EFGVTWTLHP ESXXXXRITY GQVDGNKVSN KVKLRPGKYY DATA SEQUENCE LLVYKYSGSG NYELRVNK 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 891 I HA 0.000 nan 4.170 nan 0.000 0.288 891 I C 0.000 176.114 176.117 -0.005 0.000 1.063 891 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 891 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 892 P HA 0.198 nan 4.420 nan 0.000 0.261 892 P C 1.014 178.312 177.300 -0.003 0.000 1.173 892 P CA 1.302 64.400 63.100 -0.003 0.000 0.760 892 P CB 0.563 32.261 31.700 -0.002 0.000 0.783 893 G N 1.882 110.680 108.800 -0.003 0.000 2.199 893 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 893 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 893 G C 0.439 175.336 174.900 -0.005 0.000 0.982 893 G CA 0.076 45.175 45.100 -0.003 0.000 0.632 893 G HN 0.706 nan 8.290 nan 0.000 0.529 894 N N 0.833 119.529 118.700 -0.008 0.000 2.492 894 N HA 0.432 5.172 4.740 -0.000 0.000 0.262 894 N C -0.109 175.393 175.510 -0.014 0.000 1.202 894 N CA 0.402 53.444 53.050 -0.013 0.000 0.926 894 N CB 0.496 38.974 38.487 -0.015 0.000 1.078 894 N HN 0.524 nan 8.380 nan 0.000 0.454 895 E N 2.105 122.294 120.200 -0.019 0.000 2.199 895 E HA 0.243 4.593 4.350 -0.000 0.000 0.269 895 E C -0.897 175.690 176.600 -0.022 0.000 0.899 895 E CA -0.934 55.456 56.400 -0.018 0.000 0.772 895 E CB 0.691 30.381 29.700 -0.016 0.000 1.155 895 E HN 0.369 nan 8.360 nan 0.000 0.408 896 K N 3.184 123.573 120.400 -0.019 0.000 2.144 896 K HA 0.416 4.736 4.320 -0.000 0.000 0.270 896 K C -0.747 175.845 176.600 -0.015 0.000 1.005 896 K CA -0.829 55.445 56.287 -0.021 0.000 0.932 896 K CB 1.274 33.761 32.500 -0.021 0.000 1.021 896 K HN 0.389 nan 8.250 nan 0.000 0.462 897 L N 1.975 123.192 121.223 -0.011 0.000 2.470 897 L HA 0.291 4.631 4.340 -0.000 0.000 0.268 897 L C -1.163 175.719 176.870 0.020 0.000 0.964 897 L CA -0.612 54.231 54.840 0.006 0.000 0.839 897 L CB 1.580 43.646 42.059 0.013 0.000 1.276 897 L HN 0.319 nan 8.230 nan 0.000 0.403 898 K N 3.255 123.667 120.400 0.020 0.000 2.270 898 K HA 0.241 4.561 4.320 -0.000 0.000 0.276 898 K C -0.094 176.546 176.600 0.067 0.000 1.023 898 K CA -0.301 56.002 56.287 0.026 0.000 0.955 898 K CB 0.736 33.241 32.500 0.008 0.000 0.975 898 K HN 0.784 nan 8.250 nan 0.000 0.471 899 E N 2.025 122.286 120.200 0.101 0.000 2.438 899 E HA -0.021 4.328 4.350 -0.000 0.000 0.261 899 E C -0.782 175.841 176.600 0.038 0.000 1.103 899 E CA 0.085 56.552 56.400 0.113 0.000 0.959 899 E CB 0.346 30.119 29.700 0.122 0.000 0.958 899 E HN 0.286 nan 8.360 nan 0.000 0.447 900 K N 2.390 122.794 120.400 0.007 0.000 2.449 900 K HA 0.263 4.583 4.320 -0.000 0.000 0.257 900 K C -0.643 175.953 176.600 -0.007 0.000 0.989 900 K CA -0.765 55.524 56.287 0.004 0.000 0.916 900 K CB 1.368 33.873 32.500 0.009 0.000 1.136 900 K HN 0.430 nan 8.250 nan 0.000 0.439 901 E N 1.978 122.180 120.200 0.003 0.000 2.390 901 E HA 0.035 4.384 4.350 -0.000 0.000 0.261 901 E C -0.280 176.324 176.600 0.008 0.000 1.076 901 E CA -0.222 56.182 56.400 0.007 0.000 0.905 901 E CB 0.885 30.594 29.700 0.015 0.000 0.984 901 E HN 0.432 nan 8.360 nan 0.000 0.427 902 N N 2.034 120.740 118.700 0.010 0.000 2.488 902 N HA 0.003 4.743 4.740 -0.000 0.000 0.274 902 N C -0.469 175.050 175.510 0.016 0.000 1.111 902 N CA -0.109 52.950 53.050 0.016 0.000 0.974 902 N CB 0.376 38.874 38.487 0.018 0.000 1.089 902 N HN 0.330 nan 8.380 nan 0.000 0.465 903 N N 1.633 120.346 118.700 0.022 0.000 2.433 903 N HA 0.133 4.873 4.740 -0.000 0.000 0.270 903 N C -0.912 174.653 175.510 0.093 0.000 1.354 903 N CA -0.449 52.618 53.050 0.029 0.000 0.889 903 N CB 0.387 38.849 38.487 -0.041 0.000 1.285 903 N HN 0.298 nan 8.380 nan 0.000 0.503 904 D N 0.072 120.525 120.400 0.087 0.000 2.336 904 D HA 0.041 4.681 4.640 -0.000 0.000 0.229 904 D C -0.175 176.232 176.300 0.179 0.000 1.061 904 D CA 0.459 54.530 54.000 0.118 0.000 0.875 904 D CB 0.146 40.991 40.800 0.076 0.000 0.904 904 D HN 0.472 nan 8.370 nan 0.000 0.525 905 S N -1.854 113.950 115.700 0.172 0.000 2.588 905 S HA 0.337 4.806 4.470 -0.000 0.000 0.275 905 S C 1.081 175.600 174.600 -0.135 0.000 1.130 905 S CA -0.512 57.750 58.200 0.104 0.000 0.855 905 S CB 1.941 65.145 63.200 0.007 0.000 1.116 905 S HN -0.047 nan 8.310 nan 0.000 0.472 906 S N 0.853 116.206 115.700 -0.579 0.000 2.370 906 S HA -0.208 4.261 4.470 -0.000 0.000 0.226 906 S C 1.171 175.499 174.600 -0.453 0.000 1.033 906 S CA 1.567 59.135 58.200 -1.054 0.000 1.011 906 S CB -1.028 61.246 63.200 -1.543 0.000 0.852 906 S HN 0.856 nan 8.310 nan 0.000 0.457 907 D N 1.613 121.848 120.400 -0.276 0.000 2.309 907 D HA -0.074 4.566 4.640 -0.000 0.000 0.212 907 D C 1.014 177.285 176.300 -0.048 0.000 0.968 907 D CA 0.851 54.786 54.000 -0.109 0.000 0.882 907 D CB -0.267 40.484 40.800 -0.082 0.000 0.918 907 D HN 0.460 nan 8.370 nan 0.000 0.503 908 K N 0.214 120.584 120.400 -0.050 0.000 2.455 908 K HA 0.350 4.670 4.320 -0.000 0.000 0.206 908 K C 0.090 176.698 176.600 0.014 0.000 1.027 908 K CA -0.251 56.032 56.287 -0.006 0.000 1.113 908 K CB 1.245 33.746 32.500 0.003 0.000 0.850 908 K HN 0.064 nan 8.250 nan 0.000 0.503 909 A N 0.990 123.825 122.820 0.025 0.000 2.561 909 A HA 0.043 4.363 4.320 -0.000 0.000 0.234 909 A C 0.135 177.751 177.584 0.053 0.000 1.055 909 A CA 0.371 52.459 52.037 0.086 0.000 0.756 909 A CB 0.008 19.124 19.000 0.194 0.000 0.986 909 A HN 0.223 nan 8.150 nan 0.000 0.505 910 T N 2.841 117.382 114.554 -0.021 0.000 2.779 910 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 910 T C 0.307 175.090 174.700 0.139 0.000 0.938 910 T CA -0.236 61.866 62.100 0.004 0.000 1.119 910 T CB 0.294 69.107 68.868 -0.091 0.000 0.891 910 T HN 0.430 nan 8.240 nan 0.000 0.526 911 V N 5.789 125.768 119.914 0.107 0.000 2.572 911 V HA 0.170 4.290 4.120 -0.000 0.000 0.291 911 V C 0.630 176.798 176.094 0.123 0.000 1.039 911 V CA -0.259 62.105 62.300 0.108 0.000 1.055 911 V CB 0.303 32.157 31.823 0.051 0.000 0.969 911 V HN 0.741 nan 8.190 nan 0.000 0.482 912 I N 8.204 128.845 120.570 0.119 0.000 2.291 912 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 912 I C -1.201 174.869 176.117 -0.079 0.000 1.050 912 I CA -1.483 59.827 61.300 0.017 0.000 1.245 912 I CB 1.505 39.478 38.000 -0.045 0.000 1.405 912 I HN 0.523 nan 8.210 nan 0.000 0.478 913 P HA 0.009 nan 4.420 nan 0.000 0.240 913 P C -0.552 176.667 177.300 -0.134 0.000 1.190 913 P CA 0.848 63.903 63.100 -0.075 0.000 0.781 913 P CB 0.144 31.822 31.700 -0.036 0.000 0.931 914 N N -1.642 116.919 118.700 -0.231 0.000 3.378 914 N HA 0.195 4.935 4.740 -0.000 0.000 0.294 914 N C -0.855 174.378 175.510 -0.461 0.000 1.544 914 N CA -0.807 52.083 53.050 -0.266 0.000 0.872 914 N CB -0.501 37.943 38.487 -0.072 0.000 1.670 914 N HN -0.340 nan 8.380 nan 0.000 0.551 915 F N -0.676 119.234 119.950 -0.066 0.000 2.730 915 F HA 0.447 4.974 4.527 -0.001 0.000 0.295 915 F C 0.726 176.469 175.800 -0.096 0.000 1.143 915 F CA -0.317 57.616 58.000 -0.112 0.000 1.367 915 F CB -0.077 38.858 39.000 -0.110 0.000 0.970 915 F HN 0.637 nan 8.300 nan 0.000 0.514 916 N N 0.154 118.861 118.700 0.012 0.000 2.628 916 N HA 0.111 4.851 4.740 -0.000 0.000 0.299 916 N C -0.837 174.651 175.510 -0.037 0.000 1.834 916 N CA 0.187 53.235 53.050 -0.003 0.000 0.871 916 N CB 0.448 38.943 38.487 0.013 0.000 1.377 916 N HN -0.068 nan 8.380 nan 0.000 0.493 917 T N 0.079 114.589 114.554 -0.072 0.000 2.885 917 T HA 0.347 4.697 4.350 -0.000 0.000 0.285 917 T C -0.355 174.296 174.700 -0.082 0.000 1.019 917 T CA -0.093 61.963 62.100 -0.073 0.000 1.010 917 T CB 2.004 70.820 68.868 -0.087 0.000 1.022 917 T HN -0.082 nan 8.240 nan 0.000 0.466 918 T N 4.680 119.197 114.554 -0.062 0.000 2.788 918 T HA 0.378 4.727 4.350 -0.000 0.000 0.296 918 T C 0.001 174.662 174.700 -0.066 0.000 1.009 918 T CA -0.792 61.268 62.100 -0.067 0.000 0.949 918 T CB 0.320 69.161 68.868 -0.046 0.000 0.946 918 T HN 0.297 nan 8.240 nan 0.000 0.453 919 M N 3.422 122.965 119.600 -0.095 0.000 2.211 919 M HA 0.301 4.781 4.480 -0.000 0.000 0.356 919 M C 0.257 176.507 176.300 -0.083 0.000 1.216 919 M CA -0.221 55.038 55.300 -0.068 0.000 1.134 919 M CB 0.561 33.082 32.600 -0.133 0.000 1.564 919 M HN 0.522 nan 8.290 nan 0.000 0.463 920 Q N 1.202 120.962 119.800 -0.067 0.000 2.307 920 Q HA 0.758 5.098 4.340 -0.000 0.000 0.262 920 Q C 0.142 176.009 176.000 -0.222 0.000 0.961 920 Q CA -0.586 55.124 55.803 -0.155 0.000 0.882 920 Q CB 2.149 30.828 28.738 -0.097 0.000 1.264 920 Q HN 0.931 nan 8.270 nan 0.000 0.446 921 G N 0.546 108.997 108.800 -0.581 0.000 2.725 921 G HA2 0.687 4.646 3.960 -0.000 0.000 0.288 921 G HA3 0.687 4.646 3.960 -0.000 0.000 0.288 921 G C -1.258 173.324 174.900 -0.531 0.000 1.399 921 G CA -0.629 44.137 45.100 -0.558 0.000 0.859 921 G HN 0.552 nan 8.290 nan 0.000 0.479 922 S N -1.172 114.467 115.700 -0.101 0.000 2.546 922 S HA 0.692 5.162 4.470 -0.000 0.000 0.274 922 S C -1.112 173.622 174.600 0.224 0.000 1.121 922 S CA -0.740 57.495 58.200 0.058 0.000 0.887 922 S CB 1.812 64.994 63.200 -0.031 0.000 1.094 922 S HN 0.599 nan 8.310 nan 0.000 0.474 923 L N 2.483 123.823 121.223 0.194 0.000 2.502 923 L HA 0.447 4.787 4.340 -0.000 0.000 0.247 923 L C -1.073 175.783 176.870 -0.023 0.000 1.180 923 L CA -0.261 54.673 54.840 0.157 0.000 0.956 923 L CB 0.563 42.813 42.059 0.319 0.000 1.282 923 L HN 0.540 nan 8.230 nan 0.000 0.470 924 L N 1.387 122.594 121.223 -0.027 0.000 2.289 924 L HA 0.696 5.036 4.340 -0.000 0.000 0.285 924 L C 1.275 178.131 176.870 -0.024 0.000 1.049 924 L CA -0.182 54.618 54.840 -0.066 0.000 0.804 924 L CB 1.275 43.298 42.059 -0.060 0.000 1.195 924 L HN 0.638 nan 8.230 nan 0.000 0.428 925 G N 2.905 111.687 108.800 -0.029 0.000 2.583 925 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.292 925 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.292 925 G C 0.458 175.369 174.900 0.018 0.000 1.203 925 G CA 0.534 45.632 45.100 -0.004 0.000 0.987 925 G HN 0.690 nan 8.290 nan 0.000 0.554 926 D N 1.093 121.506 120.400 0.022 0.000 2.309 926 D HA 0.089 4.728 4.640 -0.000 0.000 0.212 926 D C 1.088 177.415 176.300 0.045 0.000 0.968 926 D CA 1.241 55.261 54.000 0.032 0.000 0.882 926 D CB -0.148 40.668 40.800 0.025 0.000 0.918 926 D HN 0.415 nan 8.370 nan 0.000 0.503 927 D N -0.708 119.720 120.400 0.047 0.000 2.383 927 D HA 0.057 4.697 4.640 -0.000 0.000 0.245 927 D C 0.598 176.956 176.300 0.096 0.000 1.263 927 D CA -0.001 54.040 54.000 0.067 0.000 0.936 927 D CB 0.263 41.102 40.800 0.065 0.000 1.053 927 D HN -0.057 nan 8.370 nan 0.000 0.507 928 S N 2.926 118.690 115.700 0.106 0.000 2.603 928 S HA 0.275 4.745 4.470 -0.000 0.000 0.232 928 S C 0.689 175.387 174.600 0.163 0.000 1.016 928 S CA -0.539 57.744 58.200 0.138 0.000 0.976 928 S CB 0.553 63.829 63.200 0.126 0.000 0.921 928 S HN 0.309 nan 8.310 nan 0.000 0.516 929 R N 0.822 121.403 120.500 0.135 0.000 2.621 929 R HA 0.555 4.894 4.340 -0.000 0.000 0.284 929 R C -2.116 174.251 176.300 0.112 0.000 0.998 929 R CA -0.546 55.629 56.100 0.126 0.000 0.895 929 R CB 1.462 31.805 30.300 0.072 0.000 1.195 929 R HN 0.104 nan 8.270 nan 0.000 0.450 930 D N 2.037 122.507 120.400 0.117 0.000 2.505 930 D HA 0.195 4.835 4.640 -0.000 0.000 0.250 930 D C -1.123 175.197 176.300 0.033 0.000 1.164 930 D CA -0.241 53.813 54.000 0.090 0.000 0.870 930 D CB 1.202 42.149 40.800 0.244 0.000 1.160 930 D HN 0.331 nan 8.370 nan 0.000 0.549 931 Y N 1.530 121.805 120.300 -0.041 0.000 2.308 931 Y HA 0.318 4.867 4.550 -0.001 0.000 0.329 931 Y C -0.338 175.465 175.900 -0.162 0.000 1.111 931 Y CA -0.366 57.757 58.100 0.037 0.000 1.179 931 Y CB 0.859 39.356 38.460 0.062 0.000 1.201 931 Y HN 0.299 nan 8.280 nan 0.000 0.483 932 Y N 0.970 121.560 120.300 0.483 0.000 2.562 932 Y HA 0.536 5.086 4.550 -0.001 0.000 0.343 932 Y C -0.209 175.898 175.900 0.345 0.000 1.025 932 Y CA -0.891 57.408 58.100 0.332 0.000 1.082 932 Y CB 2.204 40.812 38.460 0.248 0.000 1.264 932 Y HN 0.499 nan 8.280 nan 0.000 0.478 933 S N 1.481 117.399 115.700 0.363 0.000 2.595 933 S HA 0.908 5.378 4.470 -0.000 0.000 0.281 933 S C -1.350 173.359 174.600 0.182 0.000 1.117 933 S CA -0.702 57.566 58.200 0.115 0.000 0.873 933 S CB 1.884 65.024 63.200 -0.099 0.000 1.108 933 S HN 0.668 nan 8.310 nan 0.000 0.477 934 F N -1.346 118.576 119.950 -0.047 0.000 2.668 934 F HA 0.762 5.289 4.527 -0.000 0.000 0.309 934 F C -1.171 174.626 175.800 -0.006 0.000 1.117 934 F CA -0.949 57.002 58.000 -0.081 0.000 0.951 934 F CB 1.163 40.066 39.000 -0.160 0.000 1.323 934 F HN 0.476 nan 8.300 nan 0.000 0.451 935 E N 2.081 122.399 120.200 0.198 0.000 2.145 935 E HA 0.406 4.756 4.350 -0.000 0.000 0.270 935 E C -1.090 175.763 176.600 0.422 0.000 0.906 935 E CA -0.813 55.701 56.400 0.190 0.000 0.761 935 E CB 2.691 32.441 29.700 0.084 0.000 1.116 935 E HN 0.541 nan 8.360 nan 0.000 0.408 936 V N 4.315 124.497 119.914 0.447 0.000 2.455 936 V HA 0.076 4.196 4.120 -0.000 0.000 0.273 936 V C 1.239 177.475 176.094 0.238 0.000 1.045 936 V CA 0.143 62.691 62.300 0.414 0.000 0.976 936 V CB 0.831 32.867 31.823 0.355 0.000 0.993 936 V HN 0.585 nan 8.190 nan 0.000 0.475 937 K N 2.987 123.505 120.400 0.196 0.000 2.334 937 K HA 0.215 4.534 4.320 -0.000 0.000 0.195 937 K C 0.540 177.180 176.600 0.067 0.000 1.045 937 K CA 0.265 56.623 56.287 0.119 0.000 1.004 937 K CB 0.797 33.369 32.500 0.121 0.000 0.837 937 K HN 0.735 nan 8.250 nan 0.000 0.510 938 E N 1.665 121.889 120.200 0.040 0.000 2.290 938 E HA 0.059 4.409 4.350 -0.000 0.000 0.274 938 E C -1.625 174.967 176.600 -0.014 0.000 0.889 938 E CA -0.427 55.976 56.400 0.006 0.000 0.760 938 E CB 1.738 31.430 29.700 -0.015 0.000 1.206 938 E HN 0.058 nan 8.360 nan 0.000 0.419 939 E N 2.805 123.004 120.200 -0.002 0.000 2.376 939 E HA 0.412 4.762 4.350 -0.000 0.000 0.266 939 E C -0.376 176.201 176.600 -0.038 0.000 1.009 939 E CA 0.392 56.789 56.400 -0.005 0.000 0.902 939 E CB 0.617 30.323 29.700 0.010 0.000 0.972 939 E HN 0.667 nan 8.360 nan 0.000 0.439 940 G N 3.353 112.119 108.800 -0.057 0.000 2.342 940 G HA2 0.055 4.015 3.960 -0.000 0.000 0.297 940 G HA3 0.055 4.015 3.960 -0.000 0.000 0.297 940 G C -1.330 173.514 174.900 -0.094 0.000 1.313 940 G CA -0.849 44.204 45.100 -0.079 0.000 0.830 940 G HN 0.462 nan 8.290 nan 0.000 0.506 941 E N -0.128 120.016 120.200 -0.093 0.000 2.324 941 E HA 0.416 4.766 4.350 -0.000 0.000 0.271 941 E C -0.401 176.118 176.600 -0.136 0.000 1.028 941 E CA 0.015 56.363 56.400 -0.087 0.000 0.890 941 E CB 1.868 31.531 29.700 -0.063 0.000 1.004 941 E HN 0.263 nan 8.360 nan 0.000 0.431 942 V N 3.732 123.575 119.914 -0.118 0.000 2.540 942 V HA 0.216 4.335 4.120 -0.000 0.000 0.302 942 V C -0.008 176.034 176.094 -0.086 0.000 1.035 942 V CA -0.965 61.245 62.300 -0.149 0.000 0.873 942 V CB 1.983 33.712 31.823 -0.157 0.000 0.992 942 V HN 0.545 nan 8.190 nan 0.000 0.428 943 N N 3.410 122.056 118.700 -0.090 0.000 2.438 943 N HA 0.638 5.378 4.740 -0.000 0.000 0.282 943 N C -1.111 174.341 175.510 -0.096 0.000 1.037 943 N CA -0.326 52.694 53.050 -0.050 0.000 0.942 943 N CB 0.952 39.418 38.487 -0.036 0.000 1.136 943 N HN 0.630 nan 8.380 nan 0.000 0.481 944 I N 1.909 122.440 120.570 -0.064 0.000 2.418 944 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 944 I C -0.513 175.574 176.117 -0.050 0.000 1.008 944 I CA -0.571 60.595 61.300 -0.224 0.000 1.104 944 I CB 1.741 39.388 38.000 -0.589 0.000 1.264 944 I HN 0.500 nan 8.210 nan 0.000 0.438 945 E N 7.577 127.723 120.200 -0.089 0.000 2.241 945 E HA 0.446 4.796 4.350 -0.000 0.000 0.263 945 E C -1.843 174.762 176.600 0.008 0.000 0.882 945 E CA -0.747 55.676 56.400 0.038 0.000 0.769 945 E CB 2.391 32.108 29.700 0.027 0.000 1.185 945 E HN 0.592 nan 8.360 nan 0.000 0.415 946 L N 4.667 125.960 121.223 0.116 0.000 2.282 946 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 946 L C -1.155 175.778 176.870 0.106 0.000 1.033 946 L CA -0.467 54.436 54.840 0.104 0.000 0.807 946 L CB 0.937 43.087 42.059 0.153 0.000 1.209 946 L HN 0.539 nan 8.230 nan 0.000 0.423 947 D N 5.785 126.255 120.400 0.115 0.000 2.303 947 D HA 0.215 4.854 4.640 -0.000 0.000 0.236 947 D C -0.666 175.719 176.300 0.141 0.000 1.068 947 D CA -0.439 53.620 54.000 0.098 0.000 0.830 947 D CB 1.770 42.613 40.800 0.072 0.000 1.109 947 D HN 0.461 nan 8.370 nan 0.000 0.496 948 K N 2.241 122.704 120.400 0.105 0.000 2.383 948 K HA 0.066 4.386 4.320 -0.000 0.000 0.286 948 K C 0.985 177.679 176.600 0.156 0.000 1.051 948 K CA -0.420 55.955 56.287 0.146 0.000 0.974 948 K CB 1.329 33.865 32.500 0.059 0.000 0.968 948 K HN 0.060 nan 8.250 nan 0.000 0.475 949 K N 1.462 121.982 120.400 0.200 0.000 2.211 949 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 949 K C 0.234 176.904 176.600 0.116 0.000 1.052 949 K CA 1.103 57.462 56.287 0.121 0.000 0.973 949 K CB 0.214 32.764 32.500 0.084 0.000 0.766 949 K HN 0.586 nan 8.250 nan 0.000 0.466 950 D N 0.418 120.926 120.400 0.179 0.000 2.419 950 D HA 0.082 4.722 4.640 -0.000 0.000 0.234 950 D C -0.636 175.820 176.300 0.260 0.000 1.014 950 D CA -0.585 53.509 54.000 0.157 0.000 0.919 950 D CB 1.544 42.387 40.800 0.072 0.000 1.366 950 D HN -0.181 nan 8.370 nan 0.000 0.490 951 E N 0.819 121.124 120.200 0.174 0.000 2.238 951 E HA 0.294 4.643 4.350 -0.000 0.000 0.264 951 E C -1.222 175.547 176.600 0.283 0.000 1.136 951 E CA 0.069 56.569 56.400 0.167 0.000 0.929 951 E CB -0.381 29.373 29.700 0.089 0.000 1.010 951 E HN 0.321 nan 8.360 nan 0.000 0.440 952 F N 0.924 120.837 119.950 -0.062 0.000 2.817 952 F HA 0.618 5.145 4.527 -0.001 0.000 0.317 952 F C -0.214 175.448 175.800 -0.229 0.000 1.168 952 F CA -1.614 56.316 58.000 -0.117 0.000 0.911 952 F CB 0.572 39.509 39.000 -0.105 0.000 1.337 952 F HN 0.208 nan 8.300 nan 0.000 0.464 953 G N 1.241 109.747 108.800 -0.490 0.000 2.448 953 G HA2 0.542 4.501 3.960 -0.000 0.000 0.309 953 G HA3 0.542 4.501 3.960 -0.000 0.000 0.309 953 G C -1.648 172.347 174.900 -1.507 0.000 1.027 953 G CA -0.496 43.881 45.100 -1.205 0.000 1.104 953 G HN 1.078 nan 8.290 nan 0.000 0.428 954 V N 2.300 121.538 119.914 -1.128 0.000 2.841 954 V HA 0.905 5.025 4.120 -0.000 0.000 0.310 954 V C -0.354 175.458 176.094 -0.470 0.000 1.090 954 V CA -0.098 61.691 62.300 -0.851 0.000 0.930 954 V CB 2.239 33.383 31.823 -1.131 0.000 1.014 954 V HN 0.844 nan 8.190 nan 0.000 0.425 955 T N 5.345 119.604 114.554 -0.492 0.000 2.612 955 T HA 0.744 5.094 4.350 -0.000 0.000 0.296 955 T C -2.094 172.426 174.700 -0.301 0.000 1.148 955 T CA -0.092 61.772 62.100 -0.393 0.000 1.077 955 T CB 1.550 70.201 68.868 -0.361 0.000 1.591 955 T HN 1.099 nan 8.240 nan 0.000 0.479 956 W N 0.065 121.279 121.300 -0.143 0.000 3.146 956 W HA 0.627 5.287 4.660 -0.000 0.000 0.319 956 W C -2.073 174.624 176.519 0.296 0.000 1.258 956 W CA -0.900 56.492 57.345 0.078 0.000 1.189 956 W CB 0.670 30.159 29.460 0.048 0.000 1.412 956 W HN 0.662 nan 8.180 nan 0.000 0.567 957 T N 2.780 117.804 114.554 0.783 0.000 2.937 957 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 957 T C -1.198 173.901 174.700 0.664 0.000 0.991 957 T CA -0.489 62.008 62.100 0.661 0.000 0.990 957 T CB 1.912 71.092 68.868 0.520 0.000 0.991 957 T HN 0.393 nan 8.240 nan 0.000 0.440 958 L N 5.788 127.399 121.223 0.646 0.000 2.295 958 L HA 0.652 4.991 4.340 -0.000 0.000 0.285 958 L C -0.429 176.734 176.870 0.488 0.000 1.035 958 L CA -0.127 55.040 54.840 0.544 0.000 0.806 958 L CB 0.473 42.842 42.059 0.515 0.000 1.214 958 L HN 0.777 nan 8.230 nan 0.000 0.426 959 H N 3.616 122.888 119.070 0.337 0.000 2.961 959 H HA 0.631 5.186 4.556 -0.000 0.000 0.371 959 H C -3.202 172.256 175.328 0.217 0.000 1.190 959 H CA -2.529 53.671 56.048 0.253 0.000 1.138 959 H CB 1.647 31.526 29.762 0.194 0.000 1.816 959 H HN 0.365 nan 8.280 nan 0.000 0.551 960 P HA 0.106 nan 4.420 nan 0.000 0.282 960 P C 0.674 177.784 177.300 -0.316 0.000 1.249 960 P CA -0.204 62.652 63.100 -0.407 0.000 0.806 960 P CB 2.200 33.725 31.700 -0.292 0.000 0.984 961 E N 2.413 122.355 120.200 -0.431 0.000 2.038 961 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 961 E C 1.006 177.552 176.600 -0.091 0.000 1.000 961 E CA 0.945 57.242 56.400 -0.171 0.000 0.803 961 E CB -0.227 29.325 29.700 -0.246 0.000 0.750 961 E HN 0.588 nan 8.360 nan 0.000 0.448 968 I N 1.941 122.502 120.570 -0.015 0.000 2.499 968 I HA 0.407 4.577 4.170 -0.000 0.000 0.296 968 I C 0.697 176.692 176.117 -0.203 0.000 0.992 968 I CA -0.174 61.080 61.300 -0.077 0.000 1.297 968 I CB 1.635 39.529 38.000 -0.177 0.000 1.410 968 I HN 0.337 nan 8.210 nan 0.000 0.507 969 T N 5.760 120.249 114.554 -0.109 0.000 2.824 969 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 969 T C -0.703 173.916 174.700 -0.136 0.000 0.993 969 T CA -0.380 61.665 62.100 -0.092 0.000 0.967 969 T CB 0.996 69.977 68.868 0.189 0.000 0.960 969 T HN 0.216 nan 8.240 nan 0.000 0.441 970 Y N 0.375 120.628 120.300 -0.079 0.000 2.446 970 Y HA 0.589 5.139 4.550 -0.001 0.000 0.338 970 Y C 1.169 176.534 175.900 -0.892 0.000 1.055 970 Y CA -1.285 56.604 58.100 -0.352 0.000 1.101 970 Y CB 1.335 39.665 38.460 -0.217 0.000 1.221 970 Y HN 0.813 nan 8.280 nan 0.000 0.460 971 G N 1.669 109.568 108.800 -1.502 0.000 2.483 971 G HA2 0.252 4.212 3.960 -0.000 0.000 0.248 971 G HA3 0.252 4.212 3.960 -0.000 0.000 0.248 971 G C -0.832 173.709 174.900 -0.599 0.000 1.248 971 G CA -0.661 43.459 45.100 -1.634 0.000 0.838 971 G HN 0.424 nan 8.290 nan 0.000 0.566 972 Q N 0.992 120.600 119.800 -0.320 0.000 2.340 972 Q HA 0.272 4.612 4.340 -0.000 0.000 0.259 972 Q C -0.180 175.750 176.000 -0.117 0.000 0.964 972 Q CA -0.521 55.186 55.803 -0.160 0.000 0.900 972 Q CB 1.792 30.485 28.738 -0.075 0.000 1.228 972 Q HN 0.264 nan 8.270 nan 0.000 0.449 973 V N 2.924 122.768 119.914 -0.117 0.000 2.488 973 V HA 0.149 4.269 4.120 -0.000 0.000 0.277 973 V C 0.150 176.217 176.094 -0.045 0.000 1.046 973 V CA -0.103 62.150 62.300 -0.077 0.000 0.986 973 V CB 1.097 32.877 31.823 -0.072 0.000 0.989 973 V HN 0.614 nan 8.190 nan 0.000 0.475 974 D N 3.683 124.068 120.400 -0.025 0.000 2.472 974 D HA 0.473 5.113 4.640 -0.000 0.000 0.248 974 D C 0.483 176.779 176.300 -0.005 0.000 1.271 974 D CA 0.790 54.783 54.000 -0.013 0.000 0.888 974 D CB 0.873 41.669 40.800 -0.005 0.000 1.337 974 D HN 0.792 nan 8.370 nan 0.000 0.526 975 G N 3.788 112.584 108.800 -0.007 0.000 2.561 975 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.289 975 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.289 975 G C 0.958 175.855 174.900 -0.005 0.000 1.169 975 G CA 0.194 45.293 45.100 -0.002 0.000 0.980 975 G HN 0.483 nan 8.290 nan 0.000 0.550 976 N N 1.876 120.580 118.700 0.007 0.000 2.461 976 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 976 N C 0.512 176.032 175.510 0.018 0.000 1.134 976 N CA 0.874 53.932 53.050 0.013 0.000 0.878 976 N CB 0.085 38.589 38.487 0.029 0.000 0.972 976 N HN 0.503 nan 8.380 nan 0.000 0.456 977 K N 0.672 121.083 120.400 0.018 0.000 2.182 977 K HA 0.453 4.773 4.320 -0.000 0.000 0.262 977 K C -0.805 175.815 176.600 0.035 0.000 0.957 977 K CA -0.541 55.768 56.287 0.036 0.000 0.842 977 K CB 2.763 35.287 32.500 0.040 0.000 1.099 977 K HN -0.302 nan 8.250 nan 0.000 0.438 978 V N 2.287 122.248 119.914 0.078 0.000 2.376 978 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 978 V C -0.631 175.632 176.094 0.281 0.000 1.015 978 V CA -0.608 61.740 62.300 0.081 0.000 0.834 978 V CB 1.311 33.144 31.823 0.015 0.000 1.001 978 V HN 0.758 nan 8.190 nan 0.000 0.428 979 S N 4.101 119.920 115.700 0.197 0.000 2.632 979 S HA 0.774 5.244 4.470 -0.000 0.000 0.289 979 S C -0.835 173.940 174.600 0.292 0.000 1.115 979 S CA -0.793 57.593 58.200 0.310 0.000 0.889 979 S CB 2.466 65.762 63.200 0.159 0.000 1.116 979 S HN 0.722 nan 8.310 nan 0.000 0.486 980 N N 0.627 119.574 118.700 0.412 0.000 3.127 980 N HA 0.366 5.106 4.740 -0.000 0.000 0.239 980 N C -2.043 173.604 175.510 0.227 0.000 1.407 980 N CA -0.512 52.708 53.050 0.284 0.000 0.891 980 N CB 1.912 40.581 38.487 0.303 0.000 1.447 980 N HN 0.595 nan 8.380 nan 0.000 0.507 981 K N 0.957 121.442 120.400 0.142 0.000 2.397 981 K HA 0.714 5.033 4.320 -0.000 0.000 0.253 981 K C -1.792 174.852 176.600 0.073 0.000 0.932 981 K CA -0.629 55.707 56.287 0.081 0.000 0.795 981 K CB 1.782 34.307 32.500 0.042 0.000 1.159 981 K HN 0.266 nan 8.250 nan 0.000 0.424 982 V N 3.591 123.533 119.914 0.047 0.000 2.932 982 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 982 V C -1.614 174.477 176.094 -0.005 0.000 1.147 982 V CA -0.871 61.452 62.300 0.038 0.000 0.951 982 V CB 1.931 33.797 31.823 0.072 0.000 1.031 982 V HN 0.832 nan 8.190 nan 0.000 0.426 983 K N 6.489 126.889 120.400 -0.001 0.000 2.276 983 K HA 0.575 4.895 4.320 -0.000 0.000 0.285 983 K C -1.476 175.116 176.600 -0.013 0.000 1.062 983 K CA -0.435 55.843 56.287 -0.016 0.000 0.918 983 K CB 0.665 33.162 32.500 -0.004 0.000 1.055 983 K HN 0.740 nan 8.250 nan 0.000 0.477 984 L N 4.915 126.111 121.223 -0.044 0.000 2.346 984 L HA 0.537 4.877 4.340 -0.000 0.000 0.274 984 L C 0.053 176.952 176.870 0.048 0.000 1.007 984 L CA -1.223 53.594 54.840 -0.038 0.000 0.818 984 L CB 1.989 43.872 42.059 -0.292 0.000 1.284 984 L HN 0.658 nan 8.230 nan 0.000 0.424 985 R N 1.522 122.114 120.500 0.154 0.000 2.532 985 R HA 0.465 4.805 4.340 -0.000 0.000 0.272 985 R C -2.469 173.951 176.300 0.200 0.000 1.032 985 R CA -1.868 54.315 56.100 0.138 0.000 1.089 985 R CB 0.010 30.378 30.300 0.112 0.000 1.098 985 R HN 0.277 nan 8.270 nan 0.000 0.526 986 P HA 0.098 nan 4.420 nan 0.000 0.267 986 P C -0.276 177.085 177.300 0.101 0.000 1.200 986 P CA 0.506 63.682 63.100 0.128 0.000 0.772 986 P CB 0.659 32.401 31.700 0.069 0.000 0.855 987 G N 0.373 109.223 108.800 0.083 0.000 2.359 987 G HA2 0.117 4.077 3.960 -0.000 0.000 0.314 987 G HA3 0.117 4.077 3.960 -0.000 0.000 0.314 987 G C -1.756 173.046 174.900 -0.162 0.000 1.364 987 G CA -0.879 44.167 45.100 -0.090 0.000 0.978 987 G HN 0.578 nan 8.290 nan 0.000 0.615 988 K N 0.032 120.200 120.400 -0.386 0.000 2.183 988 K HA 0.653 4.973 4.320 -0.000 0.000 0.274 988 K C -1.192 174.882 176.600 -0.875 0.000 1.009 988 K CA -0.626 55.372 56.287 -0.482 0.000 0.888 988 K CB 0.717 32.945 32.500 -0.454 0.000 1.078 988 K HN 0.440 nan 8.250 nan 0.000 0.459 989 Y N 2.409 122.242 120.300 -0.780 0.000 2.429 989 Y HA 0.301 4.851 4.550 -0.001 0.000 0.342 989 Y C -0.872 174.530 175.900 -0.830 0.000 1.004 989 Y CA -0.688 56.907 58.100 -0.841 0.000 1.075 989 Y CB 1.343 39.131 38.460 -1.121 0.000 1.214 989 Y HN 0.433 nan 8.280 nan 0.000 0.455 990 Y N 3.095 123.231 120.300 -0.273 0.000 2.331 990 Y HA 0.507 5.057 4.550 -0.001 0.000 0.338 990 Y C -0.795 175.279 175.900 0.290 0.000 0.992 990 Y CA -1.077 56.993 58.100 -0.051 0.000 1.121 990 Y CB 1.530 39.840 38.460 -0.250 0.000 1.184 990 Y HN 0.388 nan 8.280 nan 0.000 0.469 991 L N 5.826 127.430 121.223 0.636 0.000 2.345 991 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 991 L C -1.775 175.382 176.870 0.479 0.000 0.999 991 L CA -0.911 54.242 54.840 0.522 0.000 0.849 991 L CB 1.051 43.353 42.059 0.406 0.000 1.220 991 L HN 0.541 nan 8.230 nan 0.000 0.422 992 L N 6.574 127.966 121.223 0.283 0.000 2.260 992 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 992 L C -0.836 176.177 176.870 0.238 0.000 1.057 992 L CA -0.018 54.750 54.840 -0.120 0.000 0.811 992 L CB 1.300 43.163 42.059 -0.327 0.000 1.184 992 L HN 0.388 nan 8.230 nan 0.000 0.429 993 V N 7.343 127.383 119.914 0.210 0.000 2.407 993 V HA 0.459 4.579 4.120 -0.000 0.000 0.278 993 V C -0.526 175.659 176.094 0.152 0.000 1.037 993 V CA -0.358 62.041 62.300 0.165 0.000 0.900 993 V CB 0.706 32.549 31.823 0.033 0.000 0.983 993 V HN 0.765 nan 8.190 nan 0.000 0.459 994 Y N 2.985 123.294 120.300 0.014 0.000 2.571 994 Y HA 0.795 5.345 4.550 -0.000 0.000 0.341 994 Y C -0.586 175.324 175.900 0.016 0.000 1.076 994 Y CA -1.725 56.389 58.100 0.022 0.000 1.029 994 Y CB 1.470 39.946 38.460 0.026 0.000 1.308 994 Y HN 0.631 nan 8.280 nan 0.000 0.461 995 K N 0.928 121.398 120.400 0.117 0.000 2.185 995 K HA 0.532 4.851 4.320 -0.000 0.000 0.240 995 K C -1.079 175.602 176.600 0.135 0.000 0.983 995 K CA -0.664 55.595 56.287 -0.046 0.000 0.873 995 K CB 1.676 34.234 32.500 0.097 0.000 1.118 995 K HN 0.947 nan 8.250 nan 0.000 0.441 996 Y N -1.953 118.366 120.300 0.031 0.000 2.563 996 Y HA 0.333 4.883 4.550 -0.000 0.000 0.250 996 Y C -0.379 175.555 175.900 0.057 0.000 1.126 996 Y CA -0.493 57.648 58.100 0.068 0.000 1.231 996 Y CB 0.603 39.087 38.460 0.039 0.000 1.288 996 Y HN 0.660 nan 8.280 nan 0.000 0.537 997 S N -0.515 115.096 115.700 -0.149 0.000 2.558 997 S HA 0.656 5.126 4.470 -0.000 0.000 0.277 997 S C -0.056 174.565 174.600 0.034 0.000 1.143 997 S CA -0.376 57.812 58.200 -0.020 0.000 0.865 997 S CB 1.144 64.354 63.200 0.015 0.000 1.102 997 S HN 1.589 nan 8.310 nan 0.000 0.454 998 G N 1.847 110.689 108.800 0.070 0.000 2.645 998 G HA2 0.189 4.149 3.960 -0.000 0.000 0.239 998 G HA3 0.189 4.149 3.960 -0.000 0.000 0.239 998 G C -0.232 174.700 174.900 0.053 0.000 1.331 998 G CA -0.181 44.969 45.100 0.083 0.000 0.890 998 G HN 1.912 nan 8.290 nan 0.000 0.572 999 S N -1.047 114.574 115.700 -0.132 0.000 2.550 999 S HA 0.942 5.412 4.470 -0.000 0.000 0.270 999 S C 0.319 174.320 174.600 -0.999 0.000 1.145 999 S CA 0.632 58.559 58.200 -0.455 0.000 0.852 999 S CB 1.731 64.796 63.200 -0.225 0.000 1.119 999 S HN 2.562 nan 8.310 nan 0.000 0.465 1000 G N 1.969 109.947 108.800 -1.369 0.000 2.317 1000 G HA2 0.350 4.309 3.960 -0.000 0.000 0.293 1000 G HA3 0.350 4.309 3.960 -0.000 0.000 0.293 1000 G C -2.394 172.184 174.900 -0.537 0.000 1.287 1000 G CA -0.827 43.658 45.100 -1.025 0.000 0.850 1000 G HN 0.518 nan 8.290 nan 0.000 0.515 1001 N N -0.611 118.026 118.700 -0.105 0.000 2.443 1001 N HA 0.826 5.566 4.740 -0.000 0.000 0.293 1001 N C -0.883 174.828 175.510 0.336 0.000 1.159 1001 N CA -0.254 52.846 53.050 0.084 0.000 0.904 1001 N CB 1.537 40.009 38.487 -0.025 0.000 1.214 1001 N HN 0.775 nan 8.380 nan 0.000 0.513 1002 Y N -2.543 117.861 120.300 0.172 0.000 2.670 1002 Y HA 0.637 5.187 4.550 0.000 0.000 0.334 1002 Y C -1.026 174.922 175.900 0.079 0.000 1.185 1002 Y CA -1.056 57.133 58.100 0.149 0.000 1.053 1002 Y CB 1.233 39.794 38.460 0.169 0.000 1.298 1002 Y HN 0.317 nan 8.280 nan 0.000 0.459 1003 E N 1.270 121.563 120.200 0.154 0.000 2.277 1003 E HA 0.604 4.953 4.350 -0.000 0.000 0.266 1003 E C -2.038 174.655 176.600 0.155 0.000 0.901 1003 E CA -1.211 55.219 56.400 0.050 0.000 0.782 1003 E CB 3.038 32.745 29.700 0.011 0.000 1.228 1003 E HN 0.589 nan 8.360 nan 0.000 0.424 1004 L N 2.088 123.326 121.223 0.025 0.000 2.406 1004 L HA 0.436 4.776 4.340 -0.000 0.000 0.272 1004 L C -1.396 175.379 176.870 -0.158 0.000 0.980 1004 L CA -0.272 54.521 54.840 -0.078 0.000 0.831 1004 L CB 1.350 43.284 42.059 -0.207 0.000 1.253 1004 L HN 0.435 nan 8.230 nan 0.000 0.406 1005 R N 4.600 125.008 120.500 -0.153 0.000 2.371 1005 R HA 0.612 4.952 4.340 -0.000 0.000 0.312 1005 R C -1.381 174.801 176.300 -0.196 0.000 0.980 1005 R CA -0.739 55.274 56.100 -0.145 0.000 0.867 1005 R CB 1.910 32.162 30.300 -0.081 0.000 1.163 1005 R HN 0.417 nan 8.270 nan 0.000 0.492 1006 V N 4.247 124.008 119.914 -0.254 0.000 2.350 1006 V HA 0.293 4.413 4.120 -0.000 0.000 0.276 1006 V C -0.058 175.979 176.094 -0.095 0.000 1.028 1006 V CA -0.571 61.544 62.300 -0.309 0.000 0.860 1006 V CB 0.770 32.230 31.823 -0.605 0.000 0.990 1006 V HN 0.909 nan 8.190 nan 0.000 0.453 1007 N N 4.029 122.711 118.700 -0.030 0.000 2.853 1007 N HA 0.716 5.455 4.740 -0.000 0.000 0.258 1007 N C -1.113 174.355 175.510 -0.071 0.000 1.444 1007 N CA -1.191 51.891 53.050 0.053 0.000 0.837 1007 N CB 2.388 40.875 38.487 0.000 0.000 1.489 1007 N HN 0.361 nan 8.380 nan 0.000 0.529 1008 K N 0.000 120.323 120.400 -0.128 0.000 2.780 1008 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1008 K CA 0.000 56.163 56.287 -0.207 0.000 0.838 1008 K CB 0.000 32.282 32.500 -0.363 0.000 1.064 1008 K HN 0.000 nan 8.250 nan 0.000 0.543