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 1nkp_1_A DATA FIRST_RESID 897 DATA SEQUENCE GHMNVKRRTH NVLERQRRNE LKRSFFALRD QIPELENNEK APKVVILKKA DATA SEQUENCE TAYILSVQAE EQKLISEEDL LRKRREQLKH KLEQLGGC 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 897 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 897 G C 0.000 174.966 174.900 0.109 0.000 0.946 897 G CA 0.000 45.139 45.100 0.065 0.000 0.502 898 H N -0.486 118.586 119.070 0.003 0.000 2.352 898 H HA -0.125 4.431 4.556 0.000 0.000 0.299 898 H C 2.426 177.756 175.328 0.004 0.000 1.097 898 H CA 1.692 57.742 56.048 0.003 0.000 1.311 898 H CB 0.173 29.935 29.762 0.000 0.000 1.377 898 H HN 0.276 nan 8.280 nan 0.000 0.504 899 M N 0.609 120.203 119.600 -0.010 0.000 2.149 899 M HA -0.178 4.302 4.480 0.000 0.000 0.261 899 M C 2.086 178.351 176.300 -0.057 0.000 1.064 899 M CA 1.210 56.463 55.300 -0.080 0.000 1.102 899 M CB -1.146 31.438 32.600 -0.027 0.000 1.369 899 M HN 0.333 nan 8.290 nan 0.000 0.408 900 N N 0.301 118.994 118.700 -0.011 0.000 2.216 900 N HA -0.084 4.656 4.740 0.000 0.000 0.183 900 N C 1.497 177.007 175.510 -0.001 0.000 1.017 900 N CA 0.990 54.040 53.050 -0.000 0.000 0.861 900 N CB 0.044 38.540 38.487 0.015 0.000 0.986 900 N HN 0.095 nan 8.380 nan 0.000 0.428 901 V N 0.932 120.850 119.914 0.008 0.000 2.307 901 V HA -0.163 3.957 4.120 0.000 0.000 0.245 901 V C 2.343 178.424 176.094 -0.021 0.000 1.045 901 V CA 1.365 63.678 62.300 0.022 0.000 1.024 901 V CB -0.451 31.429 31.823 0.095 0.000 0.651 901 V HN 0.286 nan 8.190 nan 0.000 0.449 902 K N 0.167 120.498 120.400 -0.114 0.000 2.057 902 K HA -0.172 4.148 4.320 0.000 0.000 0.207 902 K C 2.199 178.779 176.600 -0.034 0.000 1.049 902 K CA 1.435 57.643 56.287 -0.133 0.000 0.931 902 K CB -0.551 31.789 32.500 -0.266 0.000 0.714 902 K HN 0.412 nan 8.250 nan 0.000 0.440 903 R N 1.059 121.548 120.500 -0.018 0.000 2.083 903 R HA -0.115 4.225 4.340 0.000 0.000 0.237 903 R C 2.322 178.655 176.300 0.055 0.000 1.137 903 R CA 1.599 57.723 56.100 0.039 0.000 0.951 903 R CB -0.086 30.226 30.300 0.020 0.000 0.851 903 R HN 0.014 nan 8.270 nan 0.000 0.434 904 R N -0.551 119.966 120.500 0.027 0.000 2.096 904 R HA -0.062 4.278 4.340 0.000 0.000 0.235 904 R C 2.158 178.478 176.300 0.033 0.000 1.127 904 R CA 2.126 58.240 56.100 0.023 0.000 0.968 904 R CB -0.171 30.139 30.300 0.017 0.000 0.861 904 R HN 0.285 nan 8.270 nan 0.000 0.440 905 T N -0.927 113.652 114.554 0.041 0.000 2.777 905 T HA -0.183 4.167 4.350 0.000 0.000 0.266 905 T C 1.527 176.282 174.700 0.091 0.000 1.040 905 T CA 1.386 63.516 62.100 0.049 0.000 1.141 905 T CB -0.355 68.535 68.868 0.037 0.000 0.868 905 T HN 0.469 nan 8.240 nan 0.000 0.444 906 H N 1.155 120.213 119.070 -0.021 0.000 2.319 906 H HA -0.068 4.488 4.556 0.000 0.000 0.299 906 H C 2.179 177.499 175.328 -0.013 0.000 1.092 906 H CA 1.517 57.553 56.048 -0.019 0.000 1.302 906 H CB -0.037 29.710 29.762 -0.024 0.000 1.373 906 H HN 0.440 nan 8.280 nan 0.000 0.497 907 N N -0.047 118.625 118.700 -0.048 0.000 2.084 907 N HA -0.157 4.583 4.740 0.000 0.000 0.190 907 N C 2.201 177.667 175.510 -0.075 0.000 1.030 907 N CA 1.553 54.530 53.050 -0.123 0.000 0.849 907 N CB 0.059 38.509 38.487 -0.062 0.000 1.012 907 N HN 0.228 nan 8.380 nan 0.000 0.423 908 V N -0.369 119.531 119.914 -0.024 0.000 2.427 908 V HA -0.111 4.009 4.120 0.000 0.000 0.248 908 V C 2.001 178.091 176.094 -0.008 0.000 1.051 908 V CA 1.362 63.654 62.300 -0.013 0.000 1.048 908 V CB -0.911 30.913 31.823 0.003 0.000 0.666 908 V HN 0.238 nan 8.190 nan 0.000 0.456 909 L N 0.066 121.294 121.223 0.009 0.000 2.072 909 L HA -0.084 4.256 4.340 0.000 0.000 0.205 909 L C 2.809 179.682 176.870 0.005 0.000 1.079 909 L CA 2.089 56.941 54.840 0.020 0.000 0.752 909 L CB -0.584 41.507 42.059 0.053 0.000 0.906 909 L HN 0.430 nan 8.230 nan 0.000 0.436 910 E N 0.744 120.929 120.200 -0.025 0.000 2.106 910 E HA -0.235 4.115 4.350 0.000 0.000 0.192 910 E C 2.228 178.798 176.600 -0.050 0.000 0.984 910 E CA 1.161 57.529 56.400 -0.054 0.000 0.806 910 E CB -0.034 29.563 29.700 -0.172 0.000 0.750 910 E HN 0.171 nan 8.360 nan 0.000 0.458 911 R N -0.307 120.160 120.500 -0.054 0.000 2.081 911 R HA -0.141 4.199 4.340 0.000 0.000 0.235 911 R C 2.310 178.595 176.300 -0.024 0.000 1.131 911 R CA 1.570 57.646 56.100 -0.040 0.000 0.960 911 R CB -0.097 30.181 30.300 -0.036 0.000 0.856 911 R HN 0.193 nan 8.270 nan 0.000 0.436 912 Q N 0.314 120.104 119.800 -0.017 0.000 2.084 912 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 912 Q C 2.086 178.080 176.000 -0.010 0.000 0.978 912 Q CA 1.431 57.229 55.803 -0.009 0.000 0.844 912 Q CB -0.225 28.512 28.738 -0.003 0.000 0.898 912 Q HN 0.357 nan 8.270 nan 0.000 0.426 913 R N 0.449 120.943 120.500 -0.009 0.000 2.081 913 R HA -0.108 4.232 4.340 0.000 0.000 0.235 913 R C 2.254 178.547 176.300 -0.011 0.000 1.131 913 R CA 1.223 57.319 56.100 -0.008 0.000 0.960 913 R CB 0.033 30.333 30.300 -0.001 0.000 0.856 913 R HN 0.128 nan 8.270 nan 0.000 0.436 914 R N 0.134 120.625 120.500 -0.014 0.000 2.083 914 R HA -0.111 4.229 4.340 0.000 0.000 0.237 914 R C 2.147 178.433 176.300 -0.023 0.000 1.137 914 R CA 1.791 57.883 56.100 -0.013 0.000 0.951 914 R CB -0.407 29.880 30.300 -0.022 0.000 0.851 914 R HN 0.317 nan 8.270 nan 0.000 0.434 915 N N 0.873 119.557 118.700 -0.026 0.000 2.104 915 N HA -0.187 4.553 4.740 0.000 0.000 0.190 915 N C 1.549 177.034 175.510 -0.041 0.000 1.024 915 N CA 1.504 54.534 53.050 -0.033 0.000 0.853 915 N CB -0.182 38.295 38.487 -0.016 0.000 1.008 915 N HN 0.422 nan 8.380 nan 0.000 0.424 916 E N 0.241 120.424 120.200 -0.028 0.000 2.106 916 E HA -0.128 4.222 4.350 0.000 0.000 0.192 916 E C 1.893 178.465 176.600 -0.046 0.000 0.984 916 E CA 0.414 56.796 56.400 -0.031 0.000 0.806 916 E CB -0.140 29.547 29.700 -0.022 0.000 0.750 916 E HN 0.126 nan 8.360 nan 0.000 0.458 917 L N 1.897 123.099 121.223 -0.035 0.000 2.046 917 L HA -0.189 4.151 4.340 0.000 0.000 0.208 917 L C 2.299 179.177 176.870 0.014 0.000 1.077 917 L CA 1.811 56.635 54.840 -0.028 0.000 0.747 917 L CB -0.278 41.798 42.059 0.029 0.000 0.896 917 L HN -0.072 nan 8.230 nan 0.000 0.432 918 K N -1.233 119.139 120.400 -0.046 0.000 2.097 918 K HA -0.184 4.136 4.320 0.000 0.000 0.206 918 K C 2.328 178.660 176.600 -0.446 0.000 1.049 918 K CA 0.949 57.083 56.287 -0.254 0.000 0.933 918 K CB -0.094 32.185 32.500 -0.368 0.000 0.717 918 K HN 0.149 nan 8.250 nan 0.000 0.442 919 R N 0.437 120.807 120.500 -0.218 0.000 2.073 919 R HA -0.056 4.284 4.340 0.000 0.000 0.234 919 R C 2.364 178.648 176.300 -0.027 0.000 1.134 919 R CA 1.687 57.737 56.100 -0.083 0.000 0.952 919 R CB -0.627 29.665 30.300 -0.014 0.000 0.850 919 R HN 0.214 nan 8.270 nan 0.000 0.433 920 S N 0.413 116.075 115.700 -0.064 0.000 2.368 920 S HA -0.101 4.369 4.470 0.000 0.000 0.225 920 S C 1.804 176.363 174.600 -0.069 0.000 1.030 920 S CA 1.181 59.330 58.200 -0.086 0.000 0.999 920 S CB -0.325 62.772 63.200 -0.173 0.000 0.844 920 S HN 0.245 nan 8.310 nan 0.000 0.459 921 F N 0.775 120.664 119.950 -0.101 0.000 2.102 921 F HA -0.120 4.407 4.527 0.000 0.000 0.298 921 F C 2.047 177.908 175.800 0.102 0.000 1.105 921 F CA 1.135 59.106 58.000 -0.049 0.000 1.239 921 F CB -0.381 38.540 39.000 -0.133 0.000 0.991 921 F HN 0.156 nan 8.300 nan 0.000 0.474 922 F N 0.176 120.245 119.950 0.198 0.000 2.126 922 F HA -0.199 4.328 4.527 0.000 0.000 0.299 922 F C 2.513 178.352 175.800 0.065 0.000 1.096 922 F CA 0.720 58.782 58.000 0.103 0.000 1.255 922 F CB -1.759 37.282 39.000 0.068 0.000 0.997 922 F HN -0.060 nan 8.300 nan 0.000 0.479 923 A N -0.051 122.915 122.820 0.244 0.000 1.902 923 A HA -0.162 4.158 4.320 0.000 0.000 0.217 923 A C 2.207 179.851 177.584 0.100 0.000 1.181 923 A CA 1.621 53.737 52.037 0.131 0.000 0.623 923 A CB -1.102 17.945 19.000 0.078 0.000 0.818 923 A HN 0.327 nan 8.150 nan 0.000 0.443 924 L N -0.009 121.273 121.223 0.099 0.000 2.027 924 L HA -0.078 4.262 4.340 0.000 0.000 0.206 924 L C 2.429 179.357 176.870 0.096 0.000 1.074 924 L CA 2.351 57.239 54.840 0.080 0.000 0.745 924 L CB -0.722 41.371 42.059 0.057 0.000 0.898 924 L HN 0.480 nan 8.230 nan 0.000 0.433 925 R N -0.374 120.214 120.500 0.146 0.000 2.117 925 R HA -0.201 4.139 4.340 0.000 0.000 0.243 925 R C 1.484 177.808 176.300 0.041 0.000 1.143 925 R CA 1.959 58.125 56.100 0.111 0.000 0.968 925 R CB -0.507 29.892 30.300 0.165 0.000 0.863 925 R HN 0.436 nan 8.270 nan 0.000 0.444 926 D N 0.132 120.561 120.400 0.049 0.000 2.350 926 D HA -0.117 4.523 4.640 0.000 0.000 0.216 926 D C 1.308 177.602 176.300 -0.010 0.000 0.968 926 D CA 0.867 54.873 54.000 0.010 0.000 0.894 926 D CB 0.064 40.879 40.800 0.025 0.000 0.909 926 D HN 0.239 nan 8.370 nan 0.000 0.520 927 Q N -0.292 119.505 119.800 -0.005 0.000 2.282 927 Q HA 0.252 4.592 4.340 0.000 0.000 0.206 927 Q C -0.082 175.838 176.000 -0.133 0.000 0.878 927 Q CA 0.060 55.853 55.803 -0.015 0.000 0.944 927 Q CB 0.495 29.262 28.738 0.047 0.000 1.100 927 Q HN 0.222 nan 8.270 nan 0.000 0.509 928 I N 1.098 121.555 120.570 -0.188 0.000 2.307 928 I HA 0.214 4.384 4.170 0.000 0.000 0.289 928 I C -1.757 174.138 176.117 -0.370 0.000 1.021 928 I CA -2.066 58.988 61.300 -0.410 0.000 1.224 928 I CB 1.488 39.363 38.000 -0.207 0.000 1.376 928 I HN -0.056 nan 8.210 nan 0.000 0.470 929 P HA -0.260 nan 4.420 nan 0.000 0.216 929 P C 1.429 178.629 177.300 -0.166 0.000 1.157 929 P CA 1.297 64.237 63.100 -0.268 0.000 0.880 929 P CB 0.204 31.757 31.700 -0.245 0.000 0.791 930 E N -0.615 119.485 120.200 -0.167 0.000 2.331 930 E HA -0.174 4.176 4.350 0.000 0.000 0.199 930 E C 0.681 177.242 176.600 -0.065 0.000 1.008 930 E CA 0.822 57.172 56.400 -0.083 0.000 0.843 930 E CB -0.432 29.237 29.700 -0.051 0.000 0.761 930 E HN 0.113 nan 8.360 nan 0.000 0.507 931 L N 0.871 122.046 121.223 -0.080 0.000 2.818 931 L HA 0.187 4.527 4.340 0.000 0.000 0.243 931 L C 1.520 178.357 176.870 -0.054 0.000 1.185 931 L CA 0.286 55.094 54.840 -0.052 0.000 0.988 931 L CB 0.160 42.198 42.059 -0.036 0.000 1.292 931 L HN 0.112 nan 8.230 nan 0.000 0.519 932 E N 1.004 121.167 120.200 -0.062 0.000 2.068 932 E HA -0.241 4.109 4.350 0.000 0.000 0.207 932 E C 0.520 177.090 176.600 -0.049 0.000 1.032 932 E CA 1.617 57.984 56.400 -0.055 0.000 0.839 932 E CB 0.175 29.846 29.700 -0.050 0.000 0.758 932 E HN 0.465 nan 8.360 nan 0.000 0.457 933 N N 0.443 119.117 118.700 -0.043 0.000 2.635 933 N HA 0.076 4.816 4.740 0.000 0.000 0.307 933 N C -1.042 174.443 175.510 -0.042 0.000 1.433 933 N CA 0.058 53.082 53.050 -0.043 0.000 0.973 933 N CB 0.294 38.760 38.487 -0.035 0.000 1.304 933 N HN 0.160 nan 8.380 nan 0.000 0.507 934 N N 0.985 119.657 118.700 -0.046 0.000 2.703 934 N HA 0.005 4.745 4.740 0.000 0.000 0.283 934 N C 0.977 176.456 175.510 -0.051 0.000 1.851 934 N CA -0.037 52.988 53.050 -0.041 0.000 0.826 934 N CB 0.568 39.038 38.487 -0.028 0.000 1.239 934 N HN 0.196 nan 8.380 nan 0.000 0.495 935 E N 0.264 120.414 120.200 -0.082 0.000 2.338 935 E HA -0.151 4.199 4.350 0.000 0.000 0.197 935 E C 0.575 177.105 176.600 -0.117 0.000 1.007 935 E CA 0.865 57.181 56.400 -0.141 0.000 0.849 935 E CB 0.072 29.652 29.700 -0.200 0.000 0.774 935 E HN 0.340 nan 8.360 nan 0.000 0.506 936 K N 0.794 121.157 120.400 -0.061 0.000 2.387 936 K HA 0.257 4.577 4.320 0.000 0.000 0.198 936 K C 0.150 176.749 176.600 -0.002 0.000 1.022 936 K CA 0.074 56.347 56.287 -0.022 0.000 1.128 936 K CB 0.697 33.182 32.500 -0.024 0.000 0.853 936 K HN 0.120 nan 8.250 nan 0.000 0.523 937 A N 3.985 126.805 122.820 -0.000 0.000 2.566 937 A HA 0.054 4.374 4.320 0.000 0.000 0.245 937 A C -1.929 175.651 177.584 -0.006 0.000 1.056 937 A CA -0.858 51.180 52.037 0.002 0.000 0.757 937 A CB -0.375 18.633 19.000 0.013 0.000 0.979 937 A HN 0.085 nan 8.150 nan 0.000 0.508 938 P HA 0.057 nan 4.420 nan 0.000 0.271 938 P C 0.421 177.644 177.300 -0.129 0.000 1.233 938 P CA -0.180 62.876 63.100 -0.074 0.000 0.789 938 P CB 0.628 32.294 31.700 -0.057 0.000 0.951 939 K N 0.370 120.603 120.400 -0.277 0.000 2.044 939 K HA -0.124 4.196 4.320 0.000 0.000 0.210 939 K C 1.830 178.357 176.600 -0.121 0.000 1.049 939 K CA 1.301 57.298 56.287 -0.483 0.000 0.927 939 K CB -0.817 31.213 32.500 -0.783 0.000 0.713 939 K HN 0.154 nan 8.250 nan 0.000 0.443 940 V N 1.037 120.914 119.914 -0.062 0.000 2.490 940 V HA -0.178 3.942 4.120 0.000 0.000 0.250 940 V C 1.940 178.055 176.094 0.034 0.000 1.061 940 V CA 1.444 63.753 62.300 0.015 0.000 1.064 940 V CB 0.026 31.852 31.823 0.005 0.000 0.670 940 V HN 0.104 nan 8.190 nan 0.000 0.461 941 V N -0.063 119.861 119.914 0.015 0.000 2.453 941 V HA -0.167 3.953 4.120 0.000 0.000 0.247 941 V C 2.216 178.343 176.094 0.056 0.000 1.048 941 V CA 2.125 64.442 62.300 0.028 0.000 1.049 941 V CB -0.366 31.464 31.823 0.012 0.000 0.672 941 V HN 0.490 nan 8.190 nan 0.000 0.457 942 I N -0.430 120.187 120.570 0.077 0.000 2.226 942 I HA -0.246 3.924 4.170 0.000 0.000 0.245 942 I C 2.316 178.525 176.117 0.153 0.000 1.100 942 I CA 1.525 62.905 61.300 0.134 0.000 1.374 942 I CB -0.291 37.848 38.000 0.233 0.000 1.057 942 I HN 0.259 nan 8.210 nan 0.000 0.413 943 L N 0.549 121.878 121.223 0.178 0.000 1.970 943 L HA -0.246 4.094 4.340 0.000 0.000 0.212 943 L C 2.611 179.540 176.870 0.098 0.000 1.071 943 L CA 1.720 56.650 54.840 0.150 0.000 0.751 943 L CB -0.655 41.499 42.059 0.158 0.000 0.889 943 L HN 0.138 nan 8.230 nan 0.000 0.432 944 K N 0.114 120.562 120.400 0.080 0.000 2.063 944 K HA -0.209 4.111 4.320 0.000 0.000 0.208 944 K C 2.117 178.757 176.600 0.068 0.000 1.048 944 K CA 1.522 57.846 56.287 0.062 0.000 0.928 944 K CB -0.109 32.420 32.500 0.048 0.000 0.713 944 K HN 0.279 nan 8.250 nan 0.000 0.442 945 K N 0.060 120.503 120.400 0.071 0.000 2.228 945 K HA 0.015 4.335 4.320 0.000 0.000 0.202 945 K C 2.148 178.814 176.600 0.110 0.000 1.051 945 K CA 0.801 57.133 56.287 0.076 0.000 0.960 945 K CB 0.064 32.594 32.500 0.050 0.000 0.743 945 K HN 0.104 nan 8.250 nan 0.000 0.458 946 A N 1.041 123.928 122.820 0.110 0.000 1.930 946 A HA -0.123 4.197 4.320 0.000 0.000 0.217 946 A C 2.170 179.838 177.584 0.140 0.000 1.175 946 A CA 1.759 53.879 52.037 0.139 0.000 0.627 946 A CB -0.783 18.284 19.000 0.111 0.000 0.815 946 A HN 0.175 nan 8.150 nan 0.000 0.443 947 T N 0.273 114.885 114.554 0.097 0.000 2.737 947 T HA -0.006 4.344 4.350 0.000 0.000 0.265 947 T C 2.280 177.022 174.700 0.070 0.000 1.038 947 T CA 1.605 63.747 62.100 0.069 0.000 1.144 947 T CB -0.484 68.416 68.868 0.053 0.000 0.866 947 T HN 0.585 nan 8.240 nan 0.000 0.434 948 A N 0.687 123.558 122.820 0.085 0.000 1.883 948 A HA -0.151 4.169 4.320 0.000 0.000 0.217 948 A C 2.124 179.774 177.584 0.110 0.000 1.186 948 A CA 1.806 53.892 52.037 0.082 0.000 0.624 948 A CB -1.143 17.908 19.000 0.085 0.000 0.822 948 A HN 0.573 nan 8.150 nan 0.000 0.444 949 Y N 0.426 120.736 120.300 0.017 0.000 2.181 949 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 949 Y C 2.009 177.917 175.900 0.012 0.000 1.146 949 Y CA 1.529 59.637 58.100 0.015 0.000 1.164 949 Y CB -0.316 38.155 38.460 0.018 0.000 0.982 949 Y HN 0.288 nan 8.280 nan 0.000 0.515 950 I N -0.988 119.556 120.570 -0.043 0.000 2.179 950 I HA -0.320 3.850 4.170 0.000 0.000 0.242 950 I C 1.963 178.006 176.117 -0.124 0.000 1.088 950 I CA 0.905 62.132 61.300 -0.122 0.000 1.357 950 I CB -0.431 37.557 38.000 -0.020 0.000 1.051 950 I HN 0.185 nan 8.210 nan 0.000 0.409 951 L N 0.617 121.804 121.223 -0.061 0.000 2.083 951 L HA -0.205 4.135 4.340 0.000 0.000 0.209 951 L C 2.809 179.635 176.870 -0.072 0.000 1.083 951 L CA 2.121 56.931 54.840 -0.049 0.000 0.752 951 L CB -1.263 40.786 42.059 -0.016 0.000 0.899 951 L HN 0.363 nan 8.230 nan 0.000 0.433 952 S N -1.763 113.879 115.700 -0.096 0.000 2.402 952 S HA -0.103 4.367 4.470 0.000 0.000 0.229 952 S C 1.999 176.509 174.600 -0.151 0.000 1.021 952 S CA 1.064 59.206 58.200 -0.097 0.000 0.974 952 S CB -0.796 62.366 63.200 -0.063 0.000 0.800 952 S HN 0.162 nan 8.310 nan 0.000 0.484 953 V N 2.112 121.870 119.914 -0.260 0.000 2.453 953 V HA -0.148 3.972 4.120 0.000 0.000 0.247 953 V C 2.827 178.840 176.094 -0.135 0.000 1.048 953 V CA 1.958 64.111 62.300 -0.246 0.000 1.049 953 V CB -0.838 30.766 31.823 -0.366 0.000 0.672 953 V HN 0.562 nan 8.190 nan 0.000 0.457 954 Q N -0.029 119.704 119.800 -0.111 0.000 2.046 954 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 954 Q C 2.442 178.410 176.000 -0.053 0.000 0.975 954 Q CA 1.649 57.410 55.803 -0.069 0.000 0.836 954 Q CB -0.424 28.281 28.738 -0.055 0.000 0.896 954 Q HN 0.634 nan 8.270 nan 0.000 0.428 955 A N 1.313 124.102 122.820 -0.051 0.000 1.933 955 A HA -0.252 4.068 4.320 0.000 0.000 0.218 955 A C 1.897 179.460 177.584 -0.035 0.000 1.175 955 A CA 1.588 53.603 52.037 -0.035 0.000 0.628 955 A CB -0.479 18.503 19.000 -0.030 0.000 0.814 955 A HN 0.401 nan 8.150 nan 0.000 0.444 956 E N -0.551 119.620 120.200 -0.047 0.000 2.204 956 E HA -0.217 4.133 4.350 0.000 0.000 0.195 956 E C 1.984 178.563 176.600 -0.034 0.000 0.990 956 E CA 1.192 57.568 56.400 -0.040 0.000 0.821 956 E CB -0.055 29.612 29.700 -0.055 0.000 0.750 956 E HN 0.802 nan 8.360 nan 0.000 0.477 957 E N -0.244 119.933 120.200 -0.038 0.000 2.112 957 E HA -0.179 4.171 4.350 0.000 0.000 0.190 957 E C 1.982 178.569 176.600 -0.022 0.000 0.979 957 E CA 0.509 56.891 56.400 -0.030 0.000 0.814 957 E CB 0.171 29.851 29.700 -0.033 0.000 0.762 957 E HN 0.181 nan 8.360 nan 0.000 0.460 958 Q N 0.753 120.539 119.800 -0.022 0.000 2.170 958 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 958 Q C 1.934 177.926 176.000 -0.014 0.000 0.976 958 Q CA 1.124 56.916 55.803 -0.017 0.000 0.858 958 Q CB -0.192 28.536 28.738 -0.017 0.000 0.907 958 Q HN 0.260 nan 8.270 nan 0.000 0.433 959 K N 0.580 120.972 120.400 -0.014 0.000 2.076 959 K HA -0.019 4.301 4.320 0.000 0.000 0.204 959 K C 2.148 178.742 176.600 -0.009 0.000 1.051 959 K CA 0.411 56.692 56.287 -0.011 0.000 0.949 959 K CB 0.052 32.546 32.500 -0.010 0.000 0.726 959 K HN 0.139 nan 8.250 nan 0.000 0.443 960 L N 0.876 122.092 121.223 -0.011 0.000 2.131 960 L HA -0.166 4.174 4.340 0.000 0.000 0.210 960 L C 2.507 179.373 176.870 -0.008 0.000 1.092 960 L CA 0.476 55.311 54.840 -0.008 0.000 0.759 960 L CB -0.359 41.694 42.059 -0.010 0.000 0.903 960 L HN 0.239 nan 8.230 nan 0.000 0.435 961 I N -0.970 119.595 120.570 -0.009 0.000 2.353 961 I HA -0.233 3.937 4.170 0.000 0.000 0.248 961 I C 2.657 178.769 176.117 -0.007 0.000 1.119 961 I CA 1.294 62.589 61.300 -0.008 0.000 1.417 961 I CB -0.072 37.922 38.000 -0.010 0.000 1.078 961 I HN 0.094 nan 8.210 nan 0.000 0.421 962 S N -0.134 115.561 115.700 -0.007 0.000 2.383 962 S HA -0.239 4.231 4.470 0.000 0.000 0.227 962 S C 2.142 176.739 174.600 -0.005 0.000 1.026 962 S CA 1.664 59.861 58.200 -0.006 0.000 0.981 962 S CB -0.448 62.748 63.200 -0.006 0.000 0.818 962 S HN 0.659 nan 8.310 nan 0.000 0.472 963 E N 0.528 120.726 120.200 -0.004 0.000 2.047 963 E HA -0.178 4.172 4.350 0.000 0.000 0.191 963 E C 2.083 178.681 176.600 -0.002 0.000 0.987 963 E CA 1.282 57.680 56.400 -0.003 0.000 0.799 963 E CB -0.337 29.361 29.700 -0.002 0.000 0.752 963 E HN 0.713 nan 8.360 nan 0.000 0.449 964 E N 0.360 120.558 120.200 -0.003 0.000 2.077 964 E HA -0.258 4.092 4.350 0.000 0.000 0.193 964 E C 1.705 178.303 176.600 -0.003 0.000 0.989 964 E CA 1.628 58.027 56.400 -0.003 0.000 0.800 964 E CB -0.116 29.582 29.700 -0.003 0.000 0.746 964 E HN 0.265 nan 8.360 nan 0.000 0.452 965 D N -0.217 120.180 120.400 -0.004 0.000 2.144 965 D HA -0.151 4.489 4.640 0.000 0.000 0.199 965 D C 2.045 178.343 176.300 -0.004 0.000 0.984 965 D CA 1.011 55.008 54.000 -0.005 0.000 0.834 965 D CB -0.018 40.779 40.800 -0.006 0.000 0.955 965 D HN 0.227 nan 8.370 nan 0.000 0.465 966 L N -0.180 121.041 121.223 -0.003 0.000 2.056 966 L HA -0.088 4.252 4.340 0.000 0.000 0.207 966 L C 2.517 179.387 176.870 -0.001 0.000 1.078 966 L CA 0.578 55.416 54.840 -0.003 0.000 0.749 966 L CB -0.318 41.740 42.059 -0.002 0.000 0.901 966 L HN 0.191 nan 8.230 nan 0.000 0.433 967 L N -0.744 120.479 121.223 -0.000 0.000 2.083 967 L HA -0.212 4.128 4.340 0.000 0.000 0.209 967 L C 2.821 179.692 176.870 0.001 0.000 1.083 967 L CA 1.240 56.081 54.840 0.001 0.000 0.752 967 L CB -0.487 41.573 42.059 0.001 0.000 0.899 967 L HN 0.233 nan 8.230 nan 0.000 0.433 968 R N 0.106 120.606 120.500 -0.000 0.000 2.066 968 R HA -0.186 4.154 4.340 0.000 0.000 0.232 968 R C 2.358 178.657 176.300 -0.001 0.000 1.131 968 R CA 1.372 57.472 56.100 -0.001 0.000 0.955 968 R CB -0.252 30.047 30.300 -0.002 0.000 0.851 968 R HN 0.230 nan 8.270 nan 0.000 0.432 969 K N 0.622 121.020 120.400 -0.004 0.000 2.147 969 K HA -0.204 4.116 4.320 0.000 0.000 0.205 969 K C 2.179 178.778 176.600 -0.002 0.000 1.049 969 K CA 1.276 57.559 56.287 -0.007 0.000 0.936 969 K CB 0.049 32.543 32.500 -0.009 0.000 0.722 969 K HN -0.120 nan 8.250 nan 0.000 0.446 970 R N 1.267 121.768 120.500 0.002 0.000 2.066 970 R HA -0.079 4.261 4.340 0.000 0.000 0.232 970 R C 2.218 178.525 176.300 0.013 0.000 1.131 970 R CA 1.645 57.750 56.100 0.008 0.000 0.955 970 R CB -0.396 29.908 30.300 0.007 0.000 0.851 970 R HN 0.143 nan 8.270 nan 0.000 0.432 971 R N 0.221 120.727 120.500 0.010 0.000 2.080 971 R HA -0.144 4.196 4.340 0.000 0.000 0.236 971 R C 1.714 178.026 176.300 0.021 0.000 1.137 971 R CA 1.911 58.019 56.100 0.014 0.000 0.943 971 R CB -0.223 30.083 30.300 0.010 0.000 0.846 971 R HN 0.219 nan 8.270 nan 0.000 0.431 972 E N 0.724 120.933 120.200 0.016 0.000 2.160 972 E HA -0.228 4.122 4.350 0.000 0.000 0.195 972 E C 2.041 178.669 176.600 0.046 0.000 0.991 972 E CA 1.317 57.731 56.400 0.022 0.000 0.810 972 E CB -0.161 29.539 29.700 0.001 0.000 0.742 972 E HN 0.553 nan 8.360 nan 0.000 0.466 973 Q N -0.202 119.620 119.800 0.037 0.000 2.050 973 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 973 Q C 2.220 178.274 176.000 0.091 0.000 0.980 973 Q CA 0.732 56.574 55.803 0.066 0.000 0.840 973 Q CB -0.030 28.731 28.738 0.038 0.000 0.898 973 Q HN 0.193 nan 8.270 nan 0.000 0.424 974 L N 1.082 122.338 121.223 0.054 0.000 2.046 974 L HA -0.195 4.145 4.340 0.000 0.000 0.208 974 L C 2.096 178.993 176.870 0.045 0.000 1.077 974 L CA 1.813 56.678 54.840 0.041 0.000 0.747 974 L CB -0.884 41.190 42.059 0.025 0.000 0.896 974 L HN 0.249 nan 8.230 nan 0.000 0.432 975 K N -1.160 119.272 120.400 0.054 0.000 2.097 975 K HA -0.225 4.095 4.320 0.000 0.000 0.205 975 K C 2.072 178.715 176.600 0.073 0.000 1.050 975 K CA 1.230 57.547 56.287 0.050 0.000 0.938 975 K CB -0.259 32.270 32.500 0.047 0.000 0.718 975 K HN 0.270 nan 8.250 nan 0.000 0.442 976 H N 1.455 120.525 119.070 -0.000 0.000 2.421 976 H HA -0.119 4.437 4.556 0.000 0.000 0.298 976 H C 1.972 177.300 175.328 -0.000 0.000 1.087 976 H CA 1.840 57.888 56.048 -0.000 0.000 1.330 976 H CB 0.164 29.926 29.762 -0.000 0.000 1.388 976 H HN -0.070 nan 8.280 nan 0.000 0.526 977 K N 0.334 120.723 120.400 -0.018 0.000 2.057 977 K HA -0.020 4.300 4.320 0.000 0.000 0.206 977 K C 2.221 178.775 176.600 -0.077 0.000 1.050 977 K CA 1.281 57.526 56.287 -0.071 0.000 0.935 977 K CB -0.446 32.051 32.500 -0.005 0.000 0.715 977 K HN 0.382 nan 8.250 nan 0.000 0.439 978 L N 0.595 121.794 121.223 -0.040 0.000 2.042 978 L HA -0.200 4.140 4.340 0.000 0.000 0.210 978 L C 2.163 179.003 176.870 -0.050 0.000 1.076 978 L CA 1.700 56.520 54.840 -0.033 0.000 0.749 978 L CB -0.462 41.589 42.059 -0.012 0.000 0.893 978 L HN 0.316 nan 8.230 nan 0.000 0.432 979 E N -0.331 119.827 120.200 -0.069 0.000 2.150 979 E HA -0.233 4.117 4.350 0.000 0.000 0.193 979 E C 2.210 178.747 176.600 -0.104 0.000 0.985 979 E CA 0.946 57.301 56.400 -0.075 0.000 0.814 979 E CB -0.045 29.614 29.700 -0.068 0.000 0.752 979 E HN 0.592 nan 8.360 nan 0.000 0.466 980 Q N 0.275 119.978 119.800 -0.160 0.000 2.137 980 Q HA -0.036 4.304 4.340 0.000 0.000 0.198 980 Q C 2.259 178.209 176.000 -0.082 0.000 0.960 980 Q CA 0.759 56.476 55.803 -0.144 0.000 0.847 980 Q CB 0.048 28.669 28.738 -0.196 0.000 0.915 980 Q HN 0.302 nan 8.270 nan 0.000 0.448 981 L N 0.033 121.215 121.223 -0.068 0.000 2.156 981 L HA 0.027 4.367 4.340 0.000 0.000 0.208 981 L C 1.142 177.992 176.870 -0.033 0.000 1.095 981 L CA 0.529 55.343 54.840 -0.043 0.000 0.770 981 L CB -0.878 41.160 42.059 -0.034 0.000 0.914 981 L HN 0.325 nan 8.230 nan 0.000 0.439 982 G N -0.581 108.199 108.800 -0.034 0.000 2.888 982 G HA2 -0.141 3.819 3.960 0.000 0.000 0.441 982 G HA3 -0.141 3.819 3.960 0.000 0.000 0.441 982 G C 0.199 175.088 174.900 -0.018 0.000 1.461 982 G CA -0.581 44.505 45.100 -0.024 0.000 0.897 982 G HN 0.460 nan 8.290 nan 0.000 0.547 983 G N -1.302 107.489 108.800 -0.014 0.000 2.621 983 G HA2 0.507 4.467 3.960 0.000 0.000 0.271 983 G HA3 0.507 4.467 3.960 0.000 0.000 0.271 983 G C 0.951 175.846 174.900 -0.009 0.000 1.236 983 G CA 0.420 45.514 45.100 -0.010 0.000 0.958 983 G HN 1.324 nan 8.290 nan 0.000 0.512 984 C N 0.000 119.296 119.300 -0.007 0.000 2.653 984 C HA 0.000 4.460 4.460 0.000 0.000 0.325 984 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 984 C CB 0.000 27.737 27.740 -0.005 0.000 2.134 984 C HN 0.000 nan 8.230 nan 0.000 0.568