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 3jve_1_A DATA FIRST_RESID 901 DATA SEQUENCE APKPLHKVVV CVSKKLSKKQ SELNGIAASL GADYRWSFDE TVTHFIYQGR DATA SEQUENCE PNDTNREYKS VKERGVHIVS EHWLLDCAQE CKHLPESLYP HTYNP 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 901 A HA 0.000 nan 4.320 nan 0.000 0.244 901 A C 0.000 177.672 177.584 0.147 0.000 1.274 901 A CA 0.000 52.087 52.037 0.083 0.000 0.836 901 A CB 0.000 19.032 19.000 0.054 0.000 0.831 902 P HA 0.348 nan 4.420 nan 0.000 0.265 902 P C -0.538 176.730 177.300 -0.054 0.000 1.193 902 P CA 0.439 63.606 63.100 0.112 0.000 0.765 902 P CB 0.412 32.148 31.700 0.059 0.000 0.823 903 K N 3.715 123.894 120.400 -0.368 0.000 2.426 903 K HA 0.313 4.633 4.320 0.000 0.000 0.251 903 K C -2.051 174.321 176.600 -0.381 0.000 0.941 903 K CA -1.786 54.204 56.287 -0.494 0.000 0.808 903 K CB 2.021 34.120 32.500 -0.668 0.000 1.265 903 K HN 0.083 nan 8.250 nan 0.000 0.432 904 P HA -0.024 nan 4.420 nan 0.000 0.221 904 P C 0.427 177.679 177.300 -0.081 0.000 1.150 904 P CA 0.976 64.015 63.100 -0.102 0.000 0.800 904 P CB 0.330 31.968 31.700 -0.103 0.000 0.787 905 L N -1.979 119.137 121.223 -0.179 0.000 2.872 905 L HA 0.176 4.516 4.340 0.000 0.000 0.245 905 L C 0.453 177.315 176.870 -0.012 0.000 1.211 905 L CA -0.457 54.290 54.840 -0.155 0.000 1.013 905 L CB -0.930 40.982 42.059 -0.245 0.000 1.326 905 L HN 0.074 nan 8.230 nan 0.000 0.525 906 H N 1.691 120.762 119.070 0.001 0.000 3.064 906 H HA -0.038 4.518 4.556 0.000 0.000 0.329 906 H C 0.447 175.803 175.328 0.046 0.000 1.020 906 H CA 0.299 56.359 56.048 0.020 0.000 1.402 906 H CB 0.453 30.231 29.762 0.027 0.000 1.379 906 H HN 0.131 nan 8.280 nan 0.000 0.594 907 K N -0.414 120.089 120.400 0.171 0.000 3.553 907 K HA -0.189 4.131 4.320 0.000 0.000 0.303 907 K C -0.489 176.188 176.600 0.128 0.000 1.327 907 K CA 0.553 56.911 56.287 0.118 0.000 0.983 907 K CB -1.252 31.319 32.500 0.119 0.000 1.275 907 K HN 0.237 nan 8.250 nan 0.000 0.453 908 V N 2.021 122.000 119.914 0.110 0.000 2.686 908 V HA 0.184 4.305 4.120 0.000 0.000 0.295 908 V C 0.556 176.708 176.094 0.096 0.000 1.055 908 V CA -0.236 62.120 62.300 0.093 0.000 1.050 908 V CB 1.705 33.483 31.823 -0.074 0.000 0.984 908 V HN 0.022 nan 8.190 nan 0.000 0.482 909 V N 5.790 125.792 119.914 0.147 0.000 2.349 909 V HA 0.347 4.467 4.120 0.000 0.000 0.284 909 V C -0.090 176.105 176.094 0.168 0.000 1.014 909 V CA -0.600 61.767 62.300 0.111 0.000 0.826 909 V CB 1.643 33.505 31.823 0.064 0.000 1.009 909 V HN 0.747 nan 8.190 nan 0.000 0.431 910 V N 2.173 122.178 119.914 0.152 0.000 2.785 910 V HA 0.760 4.880 4.120 0.000 0.000 0.300 910 V C -0.095 176.109 176.094 0.183 0.000 1.062 910 V CA -0.462 61.951 62.300 0.188 0.000 1.029 910 V CB 1.476 33.385 31.823 0.144 0.000 1.024 910 V HN 0.959 nan 8.190 nan 0.000 0.477 911 C N 4.407 123.849 119.300 0.237 0.000 2.516 911 C HA 0.707 5.167 4.460 0.000 0.000 0.338 911 C C -0.374 174.708 174.990 0.153 0.000 1.132 911 C CA -0.258 58.913 59.018 0.255 0.000 1.310 911 C CB 0.538 28.549 27.740 0.453 0.000 1.898 911 C HN 0.983 nan 8.230 nan 0.000 0.452 912 V N 6.706 126.657 119.914 0.063 0.000 2.461 912 V HA 0.364 4.485 4.120 0.000 0.000 0.275 912 V C 0.928 177.000 176.094 -0.036 0.000 1.047 912 V CA 0.095 62.366 62.300 -0.049 0.000 0.955 912 V CB 1.460 33.269 31.823 -0.024 0.000 0.988 912 V HN 1.066 nan 8.190 nan 0.000 0.471 913 S N 4.648 120.182 115.700 -0.276 0.000 2.566 913 S HA 0.098 4.568 4.470 0.000 0.000 0.280 913 S C 0.985 175.668 174.600 0.139 0.000 1.343 913 S CA -0.290 57.871 58.200 -0.065 0.000 1.036 913 S CB 0.425 63.594 63.200 -0.052 0.000 0.866 913 S HN 0.702 nan 8.310 nan 0.000 0.526 914 K N 1.369 121.908 120.400 0.232 0.000 2.152 914 K HA -0.132 4.188 4.320 0.000 0.000 0.206 914 K C 2.104 178.796 176.600 0.153 0.000 1.048 914 K CA 1.482 57.882 56.287 0.188 0.000 0.933 914 K CB -0.236 32.375 32.500 0.184 0.000 0.721 914 K HN 0.596 nan 8.250 nan 0.000 0.447 915 K N 0.723 121.235 120.400 0.187 0.000 2.152 915 K HA -0.076 4.244 4.320 0.000 0.000 0.206 915 K C 1.345 177.986 176.600 0.069 0.000 1.048 915 K CA 0.931 57.301 56.287 0.139 0.000 0.933 915 K CB 0.044 32.655 32.500 0.186 0.000 0.721 915 K HN 0.111 nan 8.250 nan 0.000 0.447 916 L N 1.002 122.258 121.223 0.056 0.000 2.783 916 L HA 0.044 4.384 4.340 0.000 0.000 0.236 916 L C 1.697 178.590 176.870 0.038 0.000 1.225 916 L CA -0.232 54.617 54.840 0.016 0.000 1.026 916 L CB 0.082 42.125 42.059 -0.026 0.000 1.314 916 L HN 0.181 nan 8.230 nan 0.000 0.489 917 S N -0.451 115.290 115.700 0.068 0.000 2.402 917 S HA -0.240 4.230 4.470 0.000 0.000 0.233 917 S C 1.806 176.450 174.600 0.073 0.000 1.030 917 S CA 1.035 59.289 58.200 0.090 0.000 1.003 917 S CB -0.177 63.082 63.200 0.099 0.000 0.813 917 S HN 0.464 nan 8.310 nan 0.000 0.477 918 K N 1.157 121.585 120.400 0.046 0.000 2.280 918 K HA 0.033 4.353 4.320 0.000 0.000 0.202 918 K C 1.750 178.365 176.600 0.025 0.000 1.047 918 K CA 1.126 57.433 56.287 0.034 0.000 0.942 918 K CB -0.088 32.424 32.500 0.020 0.000 0.739 918 K HN 0.470 nan 8.250 nan 0.000 0.457 919 K N 0.308 120.717 120.400 0.015 0.000 2.358 919 K HA 0.008 4.328 4.320 0.000 0.000 0.197 919 K C 1.730 178.324 176.600 -0.009 0.000 1.025 919 K CA -0.061 56.221 56.287 -0.008 0.000 1.104 919 K CB 0.478 32.959 32.500 -0.033 0.000 0.855 919 K HN 0.137 nan 8.250 nan 0.000 0.531 920 Q N 1.050 120.870 119.800 0.033 0.000 2.020 920 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 920 Q C 2.145 178.124 176.000 -0.035 0.000 0.982 920 Q CA 1.948 57.769 55.803 0.030 0.000 0.838 920 Q CB -0.056 28.772 28.738 0.150 0.000 0.899 920 Q HN 0.171 nan 8.270 nan 0.000 0.423 921 S N -0.023 115.714 115.700 0.061 0.000 2.370 921 S HA -0.254 4.216 4.470 0.000 0.000 0.226 921 S C 1.836 176.372 174.600 -0.107 0.000 1.033 921 S CA 1.747 59.952 58.200 0.009 0.000 1.011 921 S CB -0.346 62.934 63.200 0.133 0.000 0.852 921 S HN 0.550 nan 8.310 nan 0.000 0.457 922 E N 0.155 120.315 120.200 -0.066 0.000 2.051 922 E HA -0.126 4.224 4.350 0.000 0.000 0.192 922 E C 2.126 178.649 176.600 -0.128 0.000 0.991 922 E CA 1.351 57.700 56.400 -0.085 0.000 0.799 922 E CB -0.223 29.442 29.700 -0.058 0.000 0.748 922 E HN 0.554 nan 8.360 nan 0.000 0.449 923 L N 0.940 122.085 121.223 -0.130 0.000 2.093 923 L HA -0.183 4.158 4.340 0.000 0.000 0.208 923 L C 2.298 179.045 176.870 -0.205 0.000 1.085 923 L CA 0.766 55.519 54.840 -0.145 0.000 0.755 923 L CB -0.521 41.471 42.059 -0.111 0.000 0.904 923 L HN 0.172 nan 8.230 nan 0.000 0.435 924 N N 0.567 119.076 118.700 -0.319 0.000 2.104 924 N HA -0.154 4.586 4.740 0.000 0.000 0.190 924 N C 1.850 177.089 175.510 -0.451 0.000 1.024 924 N CA 1.666 54.388 53.050 -0.546 0.000 0.853 924 N CB -0.670 37.137 38.487 -1.133 0.000 1.008 924 N HN 0.366 nan 8.380 nan 0.000 0.424 925 G N 0.791 109.385 108.800 -0.342 0.000 2.408 925 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 925 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 925 G C 1.689 176.494 174.900 -0.157 0.000 1.150 925 G CA 0.240 45.208 45.100 -0.220 0.000 0.776 925 G HN 0.260 nan 8.290 nan 0.000 0.542 926 I N 1.321 121.796 120.570 -0.158 0.000 2.226 926 I HA -0.163 4.007 4.170 0.000 0.000 0.245 926 I C 3.276 179.297 176.117 -0.160 0.000 1.100 926 I CA 0.985 62.196 61.300 -0.148 0.000 1.374 926 I CB -0.161 37.748 38.000 -0.151 0.000 1.057 926 I HN 0.237 nan 8.210 nan 0.000 0.413 927 A N 0.696 123.421 122.820 -0.158 0.000 1.902 927 A HA -0.172 4.148 4.320 0.000 0.000 0.217 927 A C 2.529 180.056 177.584 -0.095 0.000 1.181 927 A CA 1.878 53.833 52.037 -0.137 0.000 0.623 927 A CB -0.886 18.064 19.000 -0.084 0.000 0.818 927 A HN 0.431 nan 8.150 nan 0.000 0.443 928 A N -0.694 122.085 122.820 -0.067 0.000 1.972 928 A HA -0.049 4.271 4.320 0.000 0.000 0.219 928 A C 2.367 179.930 177.584 -0.035 0.000 1.169 928 A CA 1.930 53.964 52.037 -0.005 0.000 0.635 928 A CB -0.773 18.248 19.000 0.034 0.000 0.810 928 A HN 0.438 nan 8.150 nan 0.000 0.446 929 S N -0.440 115.217 115.700 -0.072 0.000 2.419 929 S HA -0.006 4.464 4.470 0.000 0.000 0.233 929 S C 1.354 175.892 174.600 -0.103 0.000 1.016 929 S CA 1.018 59.172 58.200 -0.076 0.000 0.974 929 S CB -0.284 62.865 63.200 -0.085 0.000 0.786 929 S HN 0.522 nan 8.310 nan 0.000 0.492 930 L N 0.416 121.558 121.223 -0.135 0.000 2.611 930 L HA 0.271 4.611 4.340 0.000 0.000 0.229 930 L C 1.577 178.327 176.870 -0.200 0.000 1.137 930 L CA 0.297 55.029 54.840 -0.181 0.000 0.901 930 L CB -0.126 41.795 42.059 -0.230 0.000 1.098 930 L HN 0.458 nan 8.230 nan 0.000 0.456 931 G N -0.200 108.524 108.800 -0.127 0.000 2.175 931 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 931 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 931 G C 0.395 175.341 174.900 0.077 0.000 0.982 931 G CA -0.041 45.021 45.100 -0.063 0.000 0.641 931 G HN 0.471 nan 8.290 nan 0.000 0.527 932 A N -0.197 122.629 122.820 0.010 0.000 2.332 932 A HA 0.615 4.935 4.320 0.000 0.000 0.258 932 A C 0.270 177.903 177.584 0.081 0.000 1.087 932 A CA 0.278 52.339 52.037 0.040 0.000 0.802 932 A CB 0.446 19.444 19.000 -0.003 0.000 1.042 932 A HN 0.228 nan 8.150 nan 0.000 0.489 933 D N -0.967 119.473 120.400 0.066 0.000 2.388 933 D HA 0.588 5.228 4.640 0.000 0.000 0.254 933 D C -0.664 175.679 176.300 0.072 0.000 1.111 933 D CA 0.628 54.642 54.000 0.023 0.000 0.993 933 D CB 0.878 41.653 40.800 -0.043 0.000 1.118 933 D HN 0.504 nan 8.370 nan 0.000 0.502 934 Y N -2.445 117.801 120.300 -0.091 0.000 2.571 934 Y HA 0.686 5.236 4.550 0.000 0.000 0.341 934 Y C -0.969 174.827 175.900 -0.173 0.000 1.076 934 Y CA -1.222 56.790 58.100 -0.147 0.000 1.029 934 Y CB 1.258 39.565 38.460 -0.255 0.000 1.308 934 Y HN -0.046 nan 8.280 nan 0.000 0.461 935 R N 1.171 121.646 120.500 -0.042 0.000 2.740 935 R HA 0.205 4.545 4.340 0.000 0.000 0.282 935 R C -0.723 175.595 176.300 0.030 0.000 0.969 935 R CA -0.742 55.329 56.100 -0.049 0.000 0.918 935 R CB 1.325 31.633 30.300 0.014 0.000 1.175 935 R HN 1.112 nan 8.270 nan 0.000 0.464 936 W N 0.819 122.229 121.300 0.183 0.000 2.678 936 W HA -0.050 4.610 4.660 -0.000 0.000 0.256 936 W C 0.670 177.289 176.519 0.166 0.000 1.280 936 W CA 0.464 57.921 57.345 0.186 0.000 1.345 936 W CB 0.444 29.993 29.460 0.147 0.000 1.118 936 W HN 0.512 nan 8.180 nan 0.000 0.629 937 S N -1.681 114.225 115.700 0.342 0.000 2.596 937 S HA 0.407 4.877 4.470 0.000 0.000 0.270 937 S C -1.116 173.646 174.600 0.269 0.000 1.155 937 S CA -1.154 57.228 58.200 0.302 0.000 0.827 937 S CB 1.288 64.636 63.200 0.247 0.000 1.130 937 S HN -0.054 nan 8.310 nan 0.000 0.467 938 F N 2.797 122.833 119.950 0.142 0.000 2.484 938 F HA 0.507 5.034 4.527 0.000 0.000 0.360 938 F C 0.139 175.960 175.800 0.035 0.000 1.101 938 F CA 0.714 58.763 58.000 0.081 0.000 1.251 938 F CB 0.349 39.340 39.000 -0.015 0.000 1.132 938 F HN 0.946 nan 8.300 nan 0.000 0.570 939 D N 2.034 121.948 120.400 -0.810 0.000 2.759 939 D HA 0.121 4.761 4.640 0.000 0.000 0.321 939 D C -0.141 175.683 176.300 -0.792 0.000 1.267 939 D CA -0.379 53.256 54.000 -0.608 0.000 0.933 939 D CB 0.207 40.863 40.800 -0.239 0.000 1.431 939 D HN 0.537 nan 8.370 nan 0.000 0.504 940 E N -1.096 118.863 120.200 -0.401 0.000 2.478 940 E HA -0.096 4.254 4.350 0.000 0.000 0.198 940 E C 0.928 177.399 176.600 -0.214 0.000 1.046 940 E CA 1.169 57.399 56.400 -0.284 0.000 0.870 940 E CB -0.477 29.136 29.700 -0.146 0.000 0.818 940 E HN 0.502 nan 8.360 nan 0.000 0.527 941 T N -1.464 112.964 114.554 -0.211 0.000 3.067 941 T HA 0.101 4.451 4.350 0.000 0.000 0.261 941 T C 0.895 175.537 174.700 -0.097 0.000 1.110 941 T CA -0.152 61.874 62.100 -0.123 0.000 1.113 941 T CB -0.124 68.688 68.868 -0.094 0.000 0.917 941 T HN -0.018 nan 8.240 nan 0.000 0.499 942 V N 3.538 123.345 119.914 -0.178 0.000 2.585 942 V HA 0.236 4.356 4.120 0.000 0.000 0.296 942 V C 1.879 178.016 176.094 0.072 0.000 1.035 942 V CA 0.727 63.007 62.300 -0.034 0.000 1.084 942 V CB 0.969 32.757 31.823 -0.059 0.000 0.953 942 V HN 0.728 nan 8.190 nan 0.000 0.483 943 T N 0.666 115.327 114.554 0.177 0.000 3.000 943 T HA 0.172 4.522 4.350 0.000 0.000 0.248 943 T C 0.356 175.135 174.700 0.132 0.000 1.034 943 T CA 0.219 62.437 62.100 0.196 0.000 1.060 943 T CB 0.050 69.117 68.868 0.331 0.000 0.983 943 T HN 0.658 nan 8.240 nan 0.000 0.482 944 H N 0.002 119.175 119.070 0.172 0.000 2.924 944 H HA 0.557 5.113 4.556 0.000 0.000 0.333 944 H C -1.963 173.512 175.328 0.244 0.000 0.979 944 H CA -1.225 54.899 56.048 0.128 0.000 1.326 944 H CB 1.041 30.767 29.762 -0.060 0.000 1.600 944 H HN 0.237 nan 8.280 nan 0.000 0.520 945 F N 4.161 124.215 119.950 0.173 0.000 2.404 945 F HA 0.488 5.015 4.527 0.000 0.000 0.354 945 F C -0.741 175.170 175.800 0.186 0.000 1.122 945 F CA -0.924 57.184 58.000 0.179 0.000 1.080 945 F CB 0.466 39.524 39.000 0.097 0.000 1.131 945 F HN 0.454 nan 8.300 nan 0.000 0.471 946 I N 7.727 128.129 120.570 -0.280 0.000 2.297 946 I HA 0.223 4.393 4.170 0.000 0.000 0.291 946 I C -1.315 174.643 176.117 -0.266 0.000 1.033 946 I CA -0.561 60.645 61.300 -0.156 0.000 1.253 946 I CB 0.668 38.636 38.000 -0.053 0.000 1.396 946 I HN 0.569 nan 8.210 nan 0.000 0.476 947 Y N 5.941 126.127 120.300 -0.190 0.000 2.519 947 Y HA 0.394 4.944 4.550 0.000 0.000 0.336 947 Y C -1.331 174.613 175.900 0.074 0.000 1.089 947 Y CA -0.814 57.223 58.100 -0.105 0.000 1.025 947 Y CB 1.737 40.198 38.460 0.001 0.000 1.318 947 Y HN 0.398 nan 8.280 nan 0.000 0.452 948 Q N 3.559 122.932 119.800 -0.712 0.000 2.330 948 Q HA 0.740 5.080 4.340 0.000 0.000 0.269 948 Q C -0.568 174.970 176.000 -0.770 0.000 1.022 948 Q CA -0.395 55.124 55.803 -0.472 0.000 0.796 948 Q CB 2.268 30.855 28.738 -0.253 0.000 1.271 948 Q HN 1.025 nan 8.270 nan 0.000 0.450 949 G N 1.431 110.049 108.800 -0.303 0.000 2.578 949 G HA2 0.546 4.506 3.960 0.000 0.000 0.302 949 G HA3 0.546 4.506 3.960 0.000 0.000 0.302 949 G C -1.380 173.463 174.900 -0.094 0.000 1.243 949 G CA -0.772 44.255 45.100 -0.122 0.000 0.843 949 G HN 0.525 nan 8.290 nan 0.000 0.486 950 R N -0.591 119.921 120.500 0.020 0.000 2.892 950 R HA 0.714 5.054 4.340 0.000 0.000 0.265 950 R C -2.961 173.389 176.300 0.084 0.000 1.025 950 R CA -1.684 54.406 56.100 -0.015 0.000 0.982 950 R CB 1.635 31.939 30.300 0.008 0.000 1.185 950 R HN 0.237 nan 8.270 nan 0.000 0.484 951 P HA -0.034 nan 4.420 nan 0.000 0.266 951 P C -0.816 176.559 177.300 0.124 0.000 1.195 951 P CA 0.191 63.353 63.100 0.104 0.000 0.768 951 P CB 0.250 31.981 31.700 0.052 0.000 0.838 952 N N -0.216 118.580 118.700 0.160 0.000 2.716 952 N HA -0.210 4.530 4.740 0.000 0.000 0.250 952 N C -0.113 175.478 175.510 0.134 0.000 1.033 952 N CA 0.813 53.947 53.050 0.140 0.000 0.727 952 N CB -1.108 37.435 38.487 0.093 0.000 0.950 952 N HN 0.601 nan 8.380 nan 0.000 0.541 953 D N 0.814 121.302 120.400 0.148 0.000 2.488 953 D HA 0.012 4.652 4.640 0.000 0.000 0.238 953 D C 1.380 177.768 176.300 0.147 0.000 1.138 953 D CA 0.825 54.878 54.000 0.088 0.000 0.873 953 D CB 0.765 41.489 40.800 -0.128 0.000 1.183 953 D HN 0.409 nan 8.370 nan 0.000 0.458 954 T N 0.166 114.790 114.554 0.116 0.000 3.069 954 T HA 0.012 4.362 4.350 0.000 0.000 0.252 954 T C 0.917 175.681 174.700 0.107 0.000 1.053 954 T CA -0.636 61.527 62.100 0.106 0.000 0.964 954 T CB -0.087 68.824 68.868 0.072 0.000 1.005 954 T HN 0.353 nan 8.240 nan 0.000 0.532 955 N N 1.994 120.775 118.700 0.136 0.000 2.411 955 N HA -0.012 4.728 4.740 0.000 0.000 0.261 955 N C 1.277 176.832 175.510 0.074 0.000 1.248 955 N CA -0.064 53.059 53.050 0.121 0.000 0.885 955 N CB 0.710 39.295 38.487 0.164 0.000 1.062 955 N HN 0.367 nan 8.380 nan 0.000 0.471 956 R N 3.337 123.859 120.500 0.037 0.000 2.073 956 R HA -0.166 4.174 4.340 0.000 0.000 0.234 956 R C 1.764 178.014 176.300 -0.083 0.000 1.134 956 R CA 1.554 57.644 56.100 -0.016 0.000 0.952 956 R CB -0.139 30.159 30.300 -0.002 0.000 0.850 956 R HN 0.759 nan 8.270 nan 0.000 0.433 957 E N -0.585 119.579 120.200 -0.061 0.000 2.051 957 E HA -0.268 4.082 4.350 0.000 0.000 0.192 957 E C 1.848 178.225 176.600 -0.371 0.000 0.991 957 E CA 1.504 57.811 56.400 -0.155 0.000 0.799 957 E CB -0.323 29.387 29.700 0.017 0.000 0.748 957 E HN 0.441 nan 8.360 nan 0.000 0.449 958 Y N 1.552 121.600 120.300 -0.421 0.000 2.114 958 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 958 Y C 1.989 177.609 175.900 -0.467 0.000 1.165 958 Y CA 2.204 59.956 58.100 -0.579 0.000 1.148 958 Y CB -0.122 37.854 38.460 -0.808 0.000 0.972 958 Y HN -0.090 nan 8.280 nan 0.000 0.504 959 K N -0.328 119.801 120.400 -0.450 0.000 2.097 959 K HA -0.125 4.195 4.320 0.000 0.000 0.206 959 K C 2.247 178.571 176.600 -0.460 0.000 1.049 959 K CA 1.482 57.491 56.287 -0.463 0.000 0.933 959 K CB -0.198 32.195 32.500 -0.178 0.000 0.717 959 K HN 0.252 nan 8.250 nan 0.000 0.442 960 S N 0.576 116.020 115.700 -0.427 0.000 2.368 960 S HA -0.093 4.377 4.470 0.000 0.000 0.224 960 S C 2.069 176.329 174.600 -0.566 0.000 1.029 960 S CA 1.023 58.984 58.200 -0.399 0.000 0.988 960 S CB -0.100 62.910 63.200 -0.317 0.000 0.838 960 S HN 0.035 nan 8.310 nan 0.000 0.462 961 V N 1.888 121.269 119.914 -0.889 0.000 2.427 961 V HA -0.123 3.997 4.120 0.000 0.000 0.248 961 V C 2.344 178.048 176.094 -0.651 0.000 1.051 961 V CA 1.655 63.306 62.300 -1.082 0.000 1.048 961 V CB -0.516 30.329 31.823 -1.630 0.000 0.666 961 V HN 0.401 nan 8.190 nan 0.000 0.456 962 K N 0.363 120.355 120.400 -0.680 0.000 2.103 962 K HA -0.218 4.102 4.320 0.000 0.000 0.207 962 K C 2.045 178.444 176.600 -0.336 0.000 1.048 962 K CA 1.708 57.681 56.287 -0.524 0.000 0.930 962 K CB -0.138 31.939 32.500 -0.705 0.000 0.716 962 K HN 0.552 nan 8.250 nan 0.000 0.444 963 E N -0.264 119.746 120.200 -0.317 0.000 2.204 963 E HA -0.141 4.209 4.350 0.000 0.000 0.195 963 E C 1.700 178.207 176.600 -0.155 0.000 0.990 963 E CA 0.618 56.895 56.400 -0.204 0.000 0.821 963 E CB 0.166 29.758 29.700 -0.180 0.000 0.750 963 E HN 0.192 nan 8.360 nan 0.000 0.477 964 R N -0.572 119.828 120.500 -0.167 0.000 2.297 964 R HA 0.054 4.394 4.340 0.000 0.000 0.197 964 R C 1.353 177.599 176.300 -0.089 0.000 0.943 964 R CA 0.756 56.807 56.100 -0.083 0.000 1.038 964 R CB 0.162 30.474 30.300 0.021 0.000 0.957 964 R HN 0.294 nan 8.270 nan 0.000 0.484 965 G N 1.388 110.106 108.800 -0.136 0.000 2.153 965 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 965 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 965 G C 0.444 175.243 174.900 -0.169 0.000 0.994 965 G CA 0.554 45.570 45.100 -0.139 0.000 0.698 965 G HN 0.318 nan 8.290 nan 0.000 0.521 966 V N -2.371 117.459 119.914 -0.141 0.000 3.083 966 V HA 0.620 4.740 4.120 0.000 0.000 0.306 966 V C 0.987 176.966 176.094 -0.192 0.000 1.077 966 V CA -1.377 60.827 62.300 -0.160 0.000 1.073 966 V CB 0.774 32.603 31.823 0.010 0.000 1.081 966 V HN 0.315 nan 8.190 nan 0.000 0.474 967 H N 2.046 121.000 119.070 -0.193 0.000 2.964 967 H HA 0.377 4.933 4.556 0.000 0.000 0.328 967 H C -0.260 175.017 175.328 -0.085 0.000 1.030 967 H CA 0.506 56.408 56.048 -0.242 0.000 1.445 967 H CB 0.623 30.022 29.762 -0.605 0.000 1.449 967 H HN 0.573 nan 8.280 nan 0.000 0.581 968 I N 4.376 125.028 120.570 0.137 0.000 2.382 968 I HA 0.182 4.352 4.170 0.000 0.000 0.286 968 I C -0.010 176.237 176.117 0.218 0.000 1.002 968 I CA -0.817 60.631 61.300 0.247 0.000 1.135 968 I CB 1.447 39.626 38.000 0.299 0.000 1.288 968 I HN 0.231 nan 8.210 nan 0.000 0.448 969 V N 2.063 122.084 119.914 0.177 0.000 2.876 969 V HA 0.566 4.686 4.120 0.000 0.000 0.312 969 V C 0.100 176.318 176.094 0.206 0.000 1.085 969 V CA -0.749 61.635 62.300 0.140 0.000 0.945 969 V CB 1.658 33.425 31.823 -0.092 0.000 1.017 969 V HN 0.718 nan 8.190 nan 0.000 0.428 970 S N 1.381 117.236 115.700 0.258 0.000 2.566 970 S HA 0.035 4.505 4.470 0.000 0.000 0.280 970 S C 1.320 176.022 174.600 0.170 0.000 1.343 970 S CA 0.736 59.086 58.200 0.251 0.000 1.036 970 S CB 0.557 64.005 63.200 0.413 0.000 0.866 970 S HN 1.210 nan 8.310 nan 0.000 0.526 971 E N 2.604 122.838 120.200 0.056 0.000 2.219 971 E HA -0.250 4.100 4.350 0.000 0.000 0.198 971 E C 1.147 177.676 176.600 -0.118 0.000 0.998 971 E CA 1.642 58.008 56.400 -0.056 0.000 0.818 971 E CB -0.453 29.154 29.700 -0.154 0.000 0.741 971 E HN 0.833 nan 8.360 nan 0.000 0.477 972 H N -0.814 118.293 119.070 0.062 0.000 2.489 972 H HA -0.133 4.423 4.556 0.000 0.000 0.293 972 H C 1.420 176.511 175.328 -0.394 0.000 1.066 972 H CA 1.432 57.479 56.048 -0.001 0.000 1.305 972 H CB -0.324 29.611 29.762 0.290 0.000 1.386 972 H HN 0.470 nan 8.280 nan 0.000 0.551 973 W N 1.731 122.641 121.300 -0.650 0.000 2.355 973 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 973 W C 2.114 178.301 176.519 -0.554 0.000 1.206 973 W CA 1.088 57.787 57.345 -1.077 0.000 1.284 973 W CB -0.710 28.405 29.460 -0.574 0.000 1.145 973 W HN 0.021 nan 8.180 nan 0.000 0.502 974 L N 0.122 121.145 121.223 -0.333 0.000 2.017 974 L HA -0.247 4.093 4.340 0.000 0.000 0.208 974 L C 2.568 179.185 176.870 -0.422 0.000 1.073 974 L CA 1.440 55.992 54.840 -0.479 0.000 0.745 974 L CB -0.913 41.035 42.059 -0.185 0.000 0.894 974 L HN 0.078 nan 8.230 nan 0.000 0.432 975 L N -0.693 120.361 121.223 -0.282 0.000 2.046 975 L HA -0.235 4.105 4.340 0.000 0.000 0.208 975 L C 2.097 178.850 176.870 -0.195 0.000 1.077 975 L CA 1.119 55.842 54.840 -0.194 0.000 0.747 975 L CB -0.635 41.359 42.059 -0.109 0.000 0.896 975 L HN 0.275 nan 8.230 nan 0.000 0.432 976 D N -0.696 119.558 120.400 -0.245 0.000 2.149 976 D HA -0.109 4.531 4.640 0.000 0.000 0.201 976 D C 2.290 178.421 176.300 -0.281 0.000 0.972 976 D CA 0.935 54.820 54.000 -0.191 0.000 0.835 976 D CB -0.311 40.428 40.800 -0.102 0.000 0.966 976 D HN 0.301 nan 8.370 nan 0.000 0.476 977 C N 1.029 120.025 119.300 -0.506 0.000 2.413 977 C HA -0.072 4.388 4.460 0.000 0.000 0.277 977 C C 2.860 177.647 174.990 -0.338 0.000 1.265 977 C CA 0.910 59.623 59.018 -0.508 0.000 1.752 977 C CB -0.968 26.255 27.740 -0.862 0.000 1.998 977 C HN 0.366 nan 8.230 nan 0.000 0.489 978 A N -0.431 122.202 122.820 -0.311 0.000 1.873 978 A HA -0.250 4.070 4.320 0.000 0.000 0.215 978 A C 2.161 179.656 177.584 -0.149 0.000 1.186 978 A CA 1.771 53.679 52.037 -0.215 0.000 0.616 978 A CB -0.787 18.097 19.000 -0.194 0.000 0.823 978 A HN 0.713 nan 8.150 nan 0.000 0.442 979 Q N -0.834 118.889 119.800 -0.129 0.000 2.135 979 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 979 Q C 1.448 177.404 176.000 -0.073 0.000 0.981 979 Q CA 1.638 57.393 55.803 -0.081 0.000 0.856 979 Q CB -0.037 28.670 28.738 -0.052 0.000 0.902 979 Q HN 0.601 nan 8.270 nan 0.000 0.425 980 E N -0.616 119.530 120.200 -0.090 0.000 2.447 980 E HA -0.023 4.327 4.350 0.000 0.000 0.195 980 E C 0.692 177.246 176.600 -0.076 0.000 1.028 980 E CA 0.284 56.643 56.400 -0.068 0.000 0.876 980 E CB -0.050 29.614 29.700 -0.059 0.000 0.885 980 E HN 0.401 nan 8.360 nan 0.000 0.500 981 C N 1.881 121.117 119.300 -0.106 0.000 4.167 981 C HA -0.210 4.250 4.460 0.000 0.000 0.302 981 C C -0.079 174.853 174.990 -0.096 0.000 1.384 981 C CA 0.914 59.867 59.018 -0.109 0.000 2.041 981 C CB -2.128 25.563 27.740 -0.082 0.000 1.303 981 C HN 0.213 nan 8.230 nan 0.000 0.718 982 K N -0.752 119.579 120.400 -0.114 0.000 2.508 982 K HA 0.335 4.655 4.320 0.000 0.000 0.260 982 K C -0.534 176.025 176.600 -0.068 0.000 0.949 982 K CA -0.626 55.625 56.287 -0.060 0.000 0.834 982 K CB 1.271 33.756 32.500 -0.025 0.000 1.365 982 K HN 0.479 nan 8.250 nan 0.000 0.437 983 H N 3.204 122.218 119.070 -0.093 0.000 3.067 983 H HA 0.216 4.772 4.556 0.000 0.000 0.265 983 H C -0.520 174.834 175.328 0.043 0.000 1.234 983 H CA -0.501 55.521 56.048 -0.044 0.000 1.452 983 H CB 0.104 29.889 29.762 0.039 0.000 1.527 983 H HN 0.239 nan 8.280 nan 0.000 0.486 984 L N 6.236 127.608 121.223 0.249 0.000 2.439 984 L HA 0.280 4.620 4.340 0.000 0.000 0.261 984 L C -1.941 175.262 176.870 0.556 0.000 1.153 984 L CA -2.317 52.699 54.840 0.293 0.000 0.808 984 L CB 0.581 42.737 42.059 0.162 0.000 1.126 984 L HN 0.595 nan 8.230 nan 0.000 0.460 985 P HA 0.056 nan 4.420 nan 0.000 0.267 985 P C -0.305 177.227 177.300 0.387 0.000 1.209 985 P CA -0.005 63.281 63.100 0.310 0.000 0.763 985 P CB 0.660 32.466 31.700 0.176 0.000 0.816 986 E N 1.352 121.652 120.200 0.168 0.000 2.153 986 E HA -0.176 4.174 4.350 0.000 0.000 0.194 986 E C 1.813 178.453 176.600 0.068 0.000 0.988 986 E CA 1.710 58.051 56.400 -0.098 0.000 0.811 986 E CB -0.455 28.930 29.700 -0.525 0.000 0.746 986 E HN 0.498 nan 8.360 nan 0.000 0.466 987 S N 0.222 115.975 115.700 0.088 0.000 2.442 987 S HA -0.089 4.381 4.470 0.000 0.000 0.236 987 S C 1.770 176.396 174.600 0.042 0.000 1.007 987 S CA 0.619 58.866 58.200 0.079 0.000 0.965 987 S CB -0.298 62.944 63.200 0.070 0.000 0.773 987 S HN 0.214 nan 8.310 nan 0.000 0.504 988 L N -0.848 120.378 121.223 0.005 0.000 2.552 988 L HA 0.188 4.528 4.340 0.000 0.000 0.227 988 L C 0.151 176.694 176.870 -0.545 0.000 1.146 988 L CA 0.563 55.249 54.840 -0.256 0.000 0.858 988 L CB -0.246 41.572 42.059 -0.403 0.000 0.969 988 L HN 0.338 nan 8.230 nan 0.000 0.451 989 Y N -0.503 119.765 120.300 -0.053 0.000 2.473 989 Y HA 0.297 4.847 4.550 0.000 0.000 0.345 989 Y C -2.146 173.779 175.900 0.042 0.000 0.932 989 Y CA -2.700 55.310 58.100 -0.149 0.000 1.124 989 Y CB -0.009 38.399 38.460 -0.087 0.000 1.162 989 Y HN -0.043 nan 8.280 nan 0.000 0.629 990 P HA -0.063 nan 4.420 nan 0.000 0.273 990 P C 0.905 178.380 177.300 0.291 0.000 1.250 990 P CA 0.253 63.503 63.100 0.251 0.000 0.793 990 P CB 0.783 32.602 31.700 0.199 0.000 1.011 991 H N -0.453 118.752 119.070 0.225 0.000 2.521 991 H HA -0.051 4.505 4.556 0.000 0.000 0.286 991 H C 0.788 176.188 175.328 0.119 0.000 1.034 991 H CA 1.864 58.032 56.048 0.199 0.000 1.278 991 H CB -1.457 28.479 29.762 0.290 0.000 1.386 991 H HN 0.376 nan 8.280 nan 0.000 0.567 992 T N -2.932 111.390 114.554 -0.387 0.000 3.107 992 T HA 0.004 4.354 4.350 0.000 0.000 0.249 992 T C 0.519 175.188 174.700 -0.051 0.000 1.096 992 T CA -0.628 61.285 62.100 -0.310 0.000 1.012 992 T CB -0.971 67.697 68.868 -0.333 0.000 0.977 992 T HN 0.326 nan 8.240 nan 0.000 0.527 993 Y N 4.504 124.779 120.300 -0.042 0.000 2.620 993 Y HA 0.291 4.841 4.550 0.000 0.000 0.330 993 Y C -0.347 175.549 175.900 -0.007 0.000 1.186 993 Y CA -0.685 57.415 58.100 0.000 0.000 1.467 993 Y CB 0.264 38.784 38.460 0.100 0.000 1.262 993 Y HN 0.328 nan 8.280 nan 0.000 0.550 994 N N 6.772 125.095 118.700 -0.628 0.000 2.480 994 N HA 0.384 5.124 4.740 0.000 0.000 0.289 994 N C -2.988 172.037 175.510 -0.809 0.000 1.073 994 N CA -1.777 50.935 53.050 -0.563 0.000 0.885 994 N CB 1.032 39.359 38.487 -0.267 0.000 1.421 994 N HN 0.360 nan 8.380 nan 0.000 0.503 995 P HA 0.000 nan 4.420 nan 0.000 0.216 995 P CA 0.000 62.780 63.100 -0.534 0.000 0.800 995 P CB 0.000 31.487 31.700 -0.355 0.000 0.726