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 2cxk_1_C DATA FIRST_RESID 871 DATA SEQUENCE GXVTDYSPEW SYPEGGVKVL ITGPWQEASN NYSCLFDQIS VPASLIQPGV DATA SEQUENCE LRCYCPAHDT GLVTLQVAFN NQIISNSVVF EYKSG 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 871 G HA2 0.000 nan 3.960 nan 0.000 0.244 871 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 871 G C 0.000 174.897 174.900 -0.005 0.000 0.946 871 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 874 T N -0.947 113.610 114.554 0.005 0.000 3.035 874 T HA 0.213 4.563 4.350 0.000 0.000 0.259 874 T C 0.360 175.110 174.700 0.083 0.000 1.078 874 T CA 1.180 63.284 62.100 0.006 0.000 1.132 874 T CB 0.555 69.384 68.868 -0.065 0.000 0.900 874 T HN 0.633 nan 8.240 nan 0.000 0.480 875 D N -0.389 120.108 120.400 0.162 0.000 2.694 875 D HA 0.396 5.036 4.640 0.000 0.000 0.260 875 D C -2.106 174.406 176.300 0.353 0.000 1.250 875 D CA -0.666 53.453 54.000 0.198 0.000 0.763 875 D CB 2.024 42.861 40.800 0.062 0.000 1.311 875 D HN 0.311 nan 8.370 nan 0.000 0.420 876 Y N -1.423 118.910 120.300 0.055 0.000 2.565 876 Y HA 0.686 5.236 4.550 0.000 0.000 0.330 876 Y C -1.335 174.608 175.900 0.071 0.000 1.150 876 Y CA -0.924 57.216 58.100 0.066 0.000 1.055 876 Y CB 1.242 39.748 38.460 0.077 0.000 1.337 876 Y HN 0.175 nan 8.280 nan 0.000 0.457 877 S N 3.595 119.379 115.700 0.139 0.000 2.562 877 S HA 0.696 5.166 4.470 0.000 0.000 0.274 877 S C -3.120 171.523 174.600 0.072 0.000 1.160 877 S CA -1.143 57.084 58.200 0.045 0.000 0.933 877 S CB 1.865 65.064 63.200 -0.002 0.000 1.100 877 S HN 0.669 nan 8.310 nan 0.000 0.468 878 P HA 0.300 nan 4.420 nan 0.000 0.279 878 P C -0.162 177.191 177.300 0.088 0.000 1.282 878 P CA -0.210 62.864 63.100 -0.042 0.000 0.788 878 P CB 0.468 31.993 31.700 -0.293 0.000 1.139 879 E N -0.606 119.596 120.200 0.003 0.000 2.476 879 E HA 0.106 4.457 4.350 0.000 0.000 0.196 879 E C -0.089 176.234 176.600 -0.462 0.000 1.029 879 E CA -0.352 56.068 56.400 0.033 0.000 0.896 879 E CB 0.029 29.706 29.700 -0.037 0.000 1.012 879 E HN 0.527 nan 8.360 nan 0.000 0.475 880 W N -0.084 120.767 121.300 -0.749 0.000 2.988 880 W HA 0.692 5.352 4.660 0.000 0.000 0.355 880 W C -1.551 174.558 176.519 -0.682 0.000 1.233 880 W CA -1.058 55.659 57.345 -1.047 0.000 1.176 880 W CB 0.997 30.110 29.460 -0.578 0.000 1.477 880 W HN -0.113 nan 8.180 nan 0.000 0.582 881 S N -0.110 115.260 115.700 -0.549 0.000 2.588 881 S HA 0.612 5.082 4.470 0.000 0.000 0.269 881 S C -1.876 172.708 174.600 -0.027 0.000 1.157 881 S CA -0.367 57.552 58.200 -0.468 0.000 0.824 881 S CB 1.081 64.158 63.200 -0.205 0.000 1.126 881 S HN 0.339 nan 8.310 nan 0.000 0.464 882 Y N 1.707 122.142 120.300 0.225 0.000 2.295 882 Y HA 0.363 4.913 4.550 0.000 0.000 0.331 882 Y C -1.404 174.720 175.900 0.372 0.000 1.311 882 Y CA -1.499 56.794 58.100 0.320 0.000 1.430 882 Y CB -0.070 38.538 38.460 0.245 0.000 1.339 882 Y HN 0.484 nan 8.280 nan 0.000 0.552 883 P HA -0.236 nan 4.420 nan 0.000 0.217 883 P C 1.146 178.604 177.300 0.263 0.000 1.151 883 P CA 2.216 65.533 63.100 0.361 0.000 0.849 883 P CB 0.180 32.017 31.700 0.227 0.000 0.787 884 E N -0.101 120.240 120.200 0.234 0.000 2.409 884 E HA -0.032 4.319 4.350 0.000 0.000 0.198 884 E C 1.284 177.979 176.600 0.158 0.000 1.024 884 E CA 1.140 57.632 56.400 0.152 0.000 0.861 884 E CB -1.077 28.692 29.700 0.116 0.000 0.788 884 E HN 0.185 nan 8.360 nan 0.000 0.521 885 G N 1.076 110.024 108.800 0.248 0.000 2.552 885 G HA2 -0.252 3.708 3.960 0.000 0.000 0.265 885 G HA3 -0.252 3.708 3.960 0.000 0.000 0.265 885 G C 0.851 175.803 174.900 0.088 0.000 1.234 885 G CA 1.145 46.367 45.100 0.203 0.000 0.944 885 G HN 1.232 nan 8.290 nan 0.000 0.568 886 G N -2.725 106.095 108.800 0.032 0.000 2.221 886 G HA2 0.147 4.107 3.960 0.000 0.000 0.265 886 G HA3 0.147 4.107 3.960 0.000 0.000 0.265 886 G C 0.206 175.117 174.900 0.018 0.000 1.041 886 G CA 0.966 46.074 45.100 0.013 0.000 0.807 886 G HN 1.857 nan 8.290 nan 0.000 0.502 887 V N 0.321 120.243 119.914 0.014 0.000 2.459 887 V HA 0.453 4.573 4.120 0.000 0.000 0.295 887 V C 0.788 176.927 176.094 0.075 0.000 1.029 887 V CA -0.942 61.360 62.300 0.003 0.000 0.874 887 V CB 1.839 33.605 31.823 -0.095 0.000 0.985 887 V HN 0.452 nan 8.190 nan 0.000 0.438 888 K N 3.590 124.079 120.400 0.148 0.000 2.412 888 K HA 0.424 4.745 4.320 0.000 0.000 0.281 888 K C -1.115 175.501 176.600 0.026 0.000 1.027 888 K CA -0.102 56.283 56.287 0.163 0.000 0.989 888 K CB 0.829 33.458 32.500 0.215 0.000 0.935 888 K HN 0.494 nan 8.250 nan 0.000 0.475 889 V N 6.454 126.350 119.914 -0.029 0.000 2.531 889 V HA 0.323 4.443 4.120 0.000 0.000 0.301 889 V C -0.340 175.750 176.094 -0.007 0.000 1.034 889 V CA -0.894 61.423 62.300 0.028 0.000 0.865 889 V CB 1.548 33.419 31.823 0.080 0.000 0.995 889 V HN 0.709 nan 8.190 nan 0.000 0.424 890 L N 5.880 127.126 121.223 0.037 0.000 2.295 890 L HA 0.637 4.977 4.340 0.000 0.000 0.285 890 L C -0.713 176.213 176.870 0.093 0.000 1.035 890 L CA -0.397 54.461 54.840 0.030 0.000 0.806 890 L CB 1.586 43.665 42.059 0.033 0.000 1.214 890 L HN 0.490 nan 8.230 nan 0.000 0.426 891 I N 2.211 122.830 120.570 0.082 0.000 2.447 891 I HA 0.273 4.444 4.170 0.000 0.000 0.287 891 I C 0.140 176.438 176.117 0.302 0.000 1.023 891 I CA -0.432 60.969 61.300 0.168 0.000 1.083 891 I CB 2.210 40.236 38.000 0.045 0.000 1.245 891 I HN 0.574 nan 8.210 nan 0.000 0.434 892 T N 1.931 116.648 114.554 0.273 0.000 2.928 892 T HA 0.916 5.266 4.350 0.000 0.000 0.284 892 T C 0.111 174.825 174.700 0.023 0.000 1.008 892 T CA -0.512 61.696 62.100 0.179 0.000 1.057 892 T CB 2.230 71.130 68.868 0.052 0.000 1.018 892 T HN 0.917 nan 8.240 nan 0.000 0.493 893 G N 1.223 109.712 108.800 -0.519 0.000 2.364 893 G HA2 0.500 4.460 3.960 0.000 0.000 0.286 893 G HA3 0.500 4.460 3.960 0.000 0.000 0.286 893 G C -2.648 171.492 174.900 -1.267 0.000 1.241 893 G CA -0.611 43.789 45.100 -1.166 0.000 0.887 893 G HN 0.503 nan 8.290 nan 0.000 0.484 894 P HA 0.133 nan 4.420 nan 0.000 0.253 894 P C -0.166 176.900 177.300 -0.390 0.000 1.260 894 P CA -0.318 62.389 63.100 -0.655 0.000 0.800 894 P CB -0.237 31.196 31.700 -0.445 0.000 1.162 895 W N 1.485 122.727 121.300 -0.097 0.000 2.611 895 W HA 0.047 4.708 4.660 0.000 0.000 0.346 895 W C 1.147 177.631 176.519 -0.059 0.000 1.365 895 W CA -0.748 56.524 57.345 -0.120 0.000 1.313 895 W CB -0.272 28.977 29.460 -0.352 0.000 1.351 895 W HN 0.078 nan 8.180 nan 0.000 0.576 896 Q N 1.216 121.135 119.800 0.198 0.000 2.254 896 Q HA 0.006 4.346 4.340 0.000 0.000 0.259 896 Q C 0.621 176.691 176.000 0.117 0.000 0.815 896 Q CA 0.189 56.057 55.803 0.108 0.000 0.961 896 Q CB -0.023 28.735 28.738 0.033 0.000 1.140 896 Q HN 0.545 nan 8.270 nan 0.000 0.502 897 E N 1.301 121.559 120.200 0.096 0.000 2.696 897 E HA -0.066 4.284 4.350 0.000 0.000 0.270 897 E C 0.608 177.290 176.600 0.136 0.000 0.958 897 E CA 0.666 57.056 56.400 -0.017 0.000 0.964 897 E CB 0.671 30.069 29.700 -0.505 0.000 0.948 897 E HN 0.228 nan 8.360 nan 0.000 0.472 898 A N 3.136 126.020 122.820 0.107 0.000 1.997 898 A HA -0.031 4.289 4.320 0.000 0.000 0.212 898 A C 1.295 178.963 177.584 0.141 0.000 1.178 898 A CA 0.346 52.454 52.037 0.119 0.000 0.698 898 A CB 0.221 19.268 19.000 0.079 0.000 0.842 898 A HN 0.462 nan 8.150 nan 0.000 0.458 899 S N 0.756 116.553 115.700 0.161 0.000 2.552 899 S HA -0.035 4.435 4.470 0.000 0.000 0.289 899 S C 0.434 175.112 174.600 0.131 0.000 1.304 899 S CA -0.330 57.951 58.200 0.134 0.000 1.063 899 S CB -0.283 63.005 63.200 0.148 0.000 0.848 899 S HN 0.534 nan 8.310 nan 0.000 0.499 900 N N 3.990 122.724 118.700 0.058 0.000 3.254 900 N HA 0.139 4.879 4.740 0.000 0.000 0.308 900 N C -0.222 175.265 175.510 -0.039 0.000 1.281 900 N CA -0.174 52.910 53.050 0.058 0.000 1.212 900 N CB -0.499 38.014 38.487 0.043 0.000 1.478 900 N HN 0.603 nan 8.380 nan 0.000 0.548 901 N N 0.398 119.005 118.700 -0.154 0.000 2.291 901 N HA 0.079 4.819 4.740 0.000 0.000 0.244 901 N C -1.250 174.051 175.510 -0.348 0.000 1.216 901 N CA -0.407 52.411 53.050 -0.386 0.000 0.879 901 N CB 0.451 38.465 38.487 -0.790 0.000 1.167 901 N HN 0.236 nan 8.380 nan 0.000 0.515 902 Y N 1.448 121.759 120.300 0.018 0.000 2.304 902 Y HA 0.405 4.955 4.550 0.000 0.000 0.327 902 Y C 0.950 176.811 175.900 -0.066 0.000 1.209 902 Y CA -0.624 57.496 58.100 0.033 0.000 1.299 902 Y CB 1.041 39.501 38.460 0.001 0.000 1.249 902 Y HN -0.014 nan 8.280 nan 0.000 0.519 903 S N 0.565 116.329 115.700 0.107 0.000 2.596 903 S HA 0.796 5.267 4.470 0.000 0.000 0.270 903 S C -1.619 172.955 174.600 -0.042 0.000 1.155 903 S CA -0.953 57.255 58.200 0.013 0.000 0.827 903 S CB 1.246 64.443 63.200 -0.005 0.000 1.130 903 S HN 0.588 nan 8.310 nan 0.000 0.467 904 C N 1.439 120.718 119.300 -0.035 0.000 2.498 904 C HA 0.698 5.159 4.460 0.000 0.000 0.316 904 C C -0.690 174.291 174.990 -0.014 0.000 1.209 904 C CA -0.757 58.201 59.018 -0.100 0.000 1.518 904 C CB 0.546 28.220 27.740 -0.109 0.000 2.147 904 C HN 0.840 nan 8.230 nan 0.000 0.483 905 L N 2.614 123.757 121.223 -0.134 0.000 2.305 905 L HA 0.529 4.870 4.340 0.000 0.000 0.284 905 L C -0.939 175.838 176.870 -0.154 0.000 1.013 905 L CA -0.105 54.712 54.840 -0.038 0.000 0.819 905 L CB 0.643 42.675 42.059 -0.045 0.000 1.227 905 L HN 0.574 nan 8.230 nan 0.000 0.417 906 F N 2.161 122.082 119.950 -0.048 0.000 2.332 906 F HA 0.192 4.719 4.527 0.000 0.000 0.368 906 F C 0.559 176.376 175.800 0.028 0.000 1.110 906 F CA -0.560 57.426 58.000 -0.024 0.000 1.087 906 F CB 0.923 39.927 39.000 0.006 0.000 1.235 906 F HN 0.588 nan 8.300 nan 0.000 0.470 907 D N 3.062 123.535 120.400 0.121 0.000 2.689 907 D HA -0.262 4.378 4.640 0.000 0.000 0.237 907 D C 0.726 177.102 176.300 0.126 0.000 1.148 907 D CA 1.107 55.178 54.000 0.117 0.000 0.656 907 D CB -0.367 40.519 40.800 0.143 0.000 1.050 907 D HN 0.684 nan 8.370 nan 0.000 0.426 908 Q N -2.414 117.436 119.800 0.082 0.000 2.258 908 Q HA -0.224 4.116 4.340 0.000 0.000 0.167 908 Q C 0.569 176.620 176.000 0.084 0.000 0.586 908 Q CA 1.645 57.488 55.803 0.066 0.000 1.398 908 Q CB -1.994 26.777 28.738 0.057 0.000 1.415 908 Q HN 0.763 nan 8.270 nan 0.000 0.903 909 I N 1.753 122.403 120.570 0.133 0.000 2.452 909 I HA 0.122 4.293 4.170 0.000 0.000 0.287 909 I C 0.860 177.058 176.117 0.136 0.000 1.079 909 I CA 0.119 61.493 61.300 0.124 0.000 1.387 909 I CB 0.969 39.058 38.000 0.148 0.000 1.404 909 I HN -0.008 nan 8.210 nan 0.000 0.522 910 S N 6.521 122.272 115.700 0.085 0.000 2.554 910 S HA 0.658 5.128 4.470 0.000 0.000 0.278 910 S C -0.452 174.189 174.600 0.070 0.000 1.242 910 S CA -0.618 57.628 58.200 0.076 0.000 1.051 910 S CB 1.013 64.233 63.200 0.034 0.000 0.986 910 S HN 0.454 nan 8.310 nan 0.000 0.502 911 V N 2.502 122.464 119.914 0.080 0.000 2.925 911 V HA 0.787 4.908 4.120 0.000 0.000 0.311 911 V C -2.816 173.301 176.094 0.039 0.000 1.104 911 V CA -2.456 59.877 62.300 0.055 0.000 0.954 911 V CB 1.655 33.504 31.823 0.045 0.000 1.022 911 V HN 0.765 nan 8.190 nan 0.000 0.427 912 P HA 0.533 nan 4.420 nan 0.000 0.272 912 P C -0.548 176.745 177.300 -0.010 0.000 1.230 912 P CA 0.139 63.249 63.100 0.017 0.000 0.788 912 P CB 1.511 33.227 31.700 0.028 0.000 0.949 913 A N 1.412 124.226 122.820 -0.009 0.000 2.498 913 A HA 0.652 4.972 4.320 0.000 0.000 0.298 913 A C -0.703 176.871 177.584 -0.016 0.000 1.075 913 A CA -0.518 51.480 52.037 -0.065 0.000 0.714 913 A CB 1.273 20.204 19.000 -0.115 0.000 1.299 913 A HN 0.411 nan 8.150 nan 0.000 0.407 914 S N 0.398 116.058 115.700 -0.066 0.000 2.500 914 S HA 0.500 4.970 4.470 0.000 0.000 0.301 914 S C -0.808 173.764 174.600 -0.046 0.000 1.092 914 S CA -0.435 57.760 58.200 -0.009 0.000 1.030 914 S CB 1.366 64.564 63.200 -0.004 0.000 1.031 914 S HN 0.777 nan 8.310 nan 0.000 0.483 915 L N 5.375 126.605 121.223 0.013 0.000 2.385 915 L HA 0.365 4.705 4.340 0.000 0.000 0.285 915 L C 0.989 177.870 176.870 0.018 0.000 1.125 915 L CA -0.021 54.809 54.840 -0.017 0.000 0.890 915 L CB -0.440 41.658 42.059 0.066 0.000 1.251 915 L HN 0.809 nan 8.230 nan 0.000 0.445 916 I N 1.422 121.992 120.570 -0.000 0.000 2.614 916 I HA -0.024 4.146 4.170 0.000 0.000 0.258 916 I C 0.415 176.547 176.117 0.025 0.000 1.189 916 I CA 0.455 61.763 61.300 0.014 0.000 1.462 916 I CB -0.401 37.602 38.000 0.006 0.000 1.092 916 I HN 0.736 nan 8.210 nan 0.000 0.442 917 Q N -0.365 119.452 119.800 0.029 0.000 2.776 917 Q HA 0.470 4.810 4.340 0.000 0.000 0.289 917 Q C -3.105 172.918 176.000 0.039 0.000 0.912 917 Q CA -1.856 53.965 55.803 0.032 0.000 0.789 917 Q CB 0.486 29.237 28.738 0.023 0.000 1.498 917 Q HN -0.230 nan 8.270 nan 0.000 0.408 918 P HA 0.007 nan 4.420 nan 0.000 0.257 918 P C 0.636 177.945 177.300 0.014 0.000 1.162 918 P CA 2.507 65.623 63.100 0.027 0.000 0.762 918 P CB 0.056 31.762 31.700 0.009 0.000 0.753 919 G N 1.666 110.481 108.800 0.025 0.000 2.168 919 G HA2 -0.216 3.745 3.960 0.000 0.000 0.263 919 G HA3 -0.216 3.745 3.960 0.000 0.000 0.263 919 G C -0.017 174.944 174.900 0.100 0.000 0.977 919 G CA -0.008 45.063 45.100 -0.049 0.000 0.659 919 G HN 0.545 nan 8.290 nan 0.000 0.533 920 V N 1.202 121.212 119.914 0.160 0.000 2.443 920 V HA 0.635 4.755 4.120 0.000 0.000 0.293 920 V C 0.327 176.462 176.094 0.067 0.000 1.021 920 V CA -0.764 61.622 62.300 0.142 0.000 0.848 920 V CB 1.745 33.602 31.823 0.058 0.000 0.998 920 V HN 0.290 nan 8.190 nan 0.000 0.424 921 L N 4.780 126.008 121.223 0.009 0.000 2.331 921 L HA 0.716 5.057 4.340 0.000 0.000 0.275 921 L C 0.064 176.847 176.870 -0.145 0.000 1.022 921 L CA -0.585 54.135 54.840 -0.200 0.000 0.812 921 L CB 1.894 43.650 42.059 -0.504 0.000 1.257 921 L HN 0.577 nan 8.230 nan 0.000 0.435 922 R N 2.018 122.410 120.500 -0.179 0.000 2.561 922 R HA 0.707 5.047 4.340 0.000 0.000 0.297 922 R C -1.328 174.764 176.300 -0.348 0.000 0.969 922 R CA -0.389 55.577 56.100 -0.223 0.000 0.879 922 R CB 1.746 31.928 30.300 -0.195 0.000 1.178 922 R HN 0.906 nan 8.270 nan 0.000 0.445 923 C N 1.446 120.487 119.300 -0.432 0.000 3.291 923 C HA 0.680 5.140 4.460 0.000 0.000 0.316 923 C C -1.759 172.845 174.990 -0.644 0.000 1.391 923 C CA -1.127 57.595 59.018 -0.494 0.000 1.394 923 C CB 1.103 28.742 27.740 -0.169 0.000 1.744 923 C HN 0.765 nan 8.230 nan 0.000 0.461 924 Y N 1.306 121.570 120.300 -0.059 0.000 2.328 924 Y HA 0.540 5.090 4.550 0.000 0.000 0.333 924 Y C 1.210 176.972 175.900 -0.229 0.000 0.958 924 Y CA -0.817 57.218 58.100 -0.109 0.000 1.167 924 Y CB 0.836 39.252 38.460 -0.073 0.000 1.151 924 Y HN 1.134 nan 8.280 nan 0.000 0.470 925 C N 4.730 123.853 119.300 -0.295 0.000 2.703 925 C HA 0.483 4.944 4.460 0.000 0.000 0.411 925 C C -1.872 172.887 174.990 -0.385 0.000 1.290 925 C CA -1.280 57.255 59.018 -0.804 0.000 2.054 925 C CB 0.318 27.402 27.740 -1.093 0.000 2.732 925 C HN 0.619 nan 8.230 nan 0.000 0.650 926 P HA 0.406 nan 4.420 nan 0.000 0.278 926 P C -0.347 176.967 177.300 0.023 0.000 1.266 926 P CA 0.058 63.094 63.100 -0.107 0.000 0.807 926 P CB 0.877 32.535 31.700 -0.069 0.000 1.094 927 A N 0.973 123.809 122.820 0.026 0.000 2.351 927 A HA 0.440 4.760 4.320 0.000 0.000 0.257 927 A C 0.053 177.593 177.584 -0.073 0.000 1.087 927 A CA 0.331 52.393 52.037 0.042 0.000 0.798 927 A CB -0.165 18.846 19.000 0.020 0.000 1.033 927 A HN 0.820 nan 8.150 nan 0.000 0.488 928 H N 0.153 119.005 119.070 -0.364 0.000 3.060 928 H HA 0.155 4.711 4.556 0.000 0.000 0.330 928 H C -1.522 173.577 175.328 -0.383 0.000 1.305 928 H CA -0.659 55.053 56.048 -0.562 0.000 1.209 928 H CB 1.382 30.429 29.762 -1.192 0.000 1.913 928 H HN 0.755 nan 8.280 nan 0.000 0.534 929 D N 1.568 121.794 120.400 -0.291 0.000 2.382 929 D HA 0.057 4.697 4.640 0.000 0.000 0.240 929 D C 0.167 176.600 176.300 0.221 0.000 1.146 929 D CA 0.333 54.321 54.000 -0.020 0.000 0.897 929 D CB 0.763 41.507 40.800 -0.092 0.000 1.197 929 D HN 0.361 nan 8.370 nan 0.000 0.432 930 T N 0.628 115.300 114.554 0.197 0.000 2.946 930 T HA 0.438 4.788 4.350 0.000 0.000 0.312 930 T C 0.624 175.469 174.700 0.242 0.000 1.066 930 T CA 0.503 62.752 62.100 0.250 0.000 1.138 930 T CB 0.538 69.512 68.868 0.177 0.000 1.014 930 T HN 0.647 nan 8.240 nan 0.000 0.544 931 G N 1.306 110.261 108.800 0.260 0.000 2.351 931 G HA2 0.188 4.149 3.960 0.000 0.000 0.353 931 G HA3 0.188 4.149 3.960 0.000 0.000 0.353 931 G C -1.586 173.442 174.900 0.213 0.000 1.358 931 G CA -1.237 43.985 45.100 0.204 0.000 0.995 931 G HN 0.735 nan 8.290 nan 0.000 0.611 932 L N 0.428 121.742 121.223 0.152 0.000 2.326 932 L HA 0.718 5.058 4.340 0.000 0.000 0.278 932 L C 0.928 177.882 176.870 0.140 0.000 1.092 932 L CA -0.917 54.006 54.840 0.138 0.000 0.810 932 L CB 1.160 43.276 42.059 0.095 0.000 1.153 932 L HN 0.922 nan 8.230 nan 0.000 0.439 933 V N -0.706 119.308 119.914 0.168 0.000 3.160 933 V HA 0.707 4.828 4.120 0.000 0.000 0.310 933 V C -0.042 176.123 176.094 0.119 0.000 1.181 933 V CA -0.726 61.649 62.300 0.125 0.000 1.047 933 V CB 1.928 33.798 31.823 0.079 0.000 1.068 933 V HN 0.785 nan 8.190 nan 0.000 0.441 934 T N 0.973 115.562 114.554 0.058 0.000 2.909 934 T HA 0.712 5.062 4.350 0.000 0.000 0.289 934 T C -0.672 173.959 174.700 -0.116 0.000 1.005 934 T CA -0.405 61.689 62.100 -0.010 0.000 1.084 934 T CB 1.339 70.196 68.868 -0.019 0.000 0.975 934 T HN 1.281 nan 8.240 nan 0.000 0.509 935 L N 2.000 123.080 121.223 -0.239 0.000 2.376 935 L HA 0.566 4.906 4.340 0.000 0.000 0.275 935 L C -0.821 175.804 176.870 -0.408 0.000 0.987 935 L CA -0.312 54.207 54.840 -0.535 0.000 0.828 935 L CB 1.655 43.293 42.059 -0.702 0.000 1.249 935 L HN 0.895 nan 8.230 nan 0.000 0.409 936 Q N 3.080 122.649 119.800 -0.386 0.000 2.423 936 Q HA 0.719 5.059 4.340 0.000 0.000 0.278 936 Q C -1.472 174.370 176.000 -0.263 0.000 1.097 936 Q CA -1.008 54.648 55.803 -0.244 0.000 0.809 936 Q CB 3.101 31.755 28.738 -0.140 0.000 1.391 936 Q HN 0.481 nan 8.270 nan 0.000 0.428 937 V N 1.001 120.785 119.914 -0.216 0.000 2.472 937 V HA 0.842 4.963 4.120 0.000 0.000 0.290 937 V C -0.569 175.450 176.094 -0.125 0.000 1.037 937 V CA -0.385 61.742 62.300 -0.288 0.000 0.908 937 V CB 1.341 32.789 31.823 -0.625 0.000 0.985 937 V HN 0.860 nan 8.190 nan 0.000 0.454 938 A N 4.143 126.931 122.820 -0.054 0.000 2.423 938 A HA 0.934 5.254 4.320 0.000 0.000 0.304 938 A C -1.545 176.133 177.584 0.157 0.000 1.104 938 A CA -0.491 51.570 52.037 0.041 0.000 0.757 938 A CB 1.744 20.744 19.000 -0.001 0.000 1.313 938 A HN 0.751 nan 8.150 nan 0.000 0.423 939 F N 0.932 120.843 119.950 -0.066 0.000 2.562 939 F HA 0.437 4.964 4.527 0.000 0.000 0.319 939 F C 0.266 175.985 175.800 -0.135 0.000 1.154 939 F CA -0.414 57.478 58.000 -0.181 0.000 0.931 939 F CB 1.134 39.992 39.000 -0.237 0.000 1.198 939 F HN 0.861 nan 8.300 nan 0.000 0.444 940 N N 4.825 123.154 118.700 -0.618 0.000 2.754 940 N HA -0.332 4.408 4.740 0.000 0.000 0.248 940 N C 0.410 175.801 175.510 -0.198 0.000 1.093 940 N CA 0.893 53.677 53.050 -0.444 0.000 0.699 940 N CB -1.072 37.144 38.487 -0.451 0.000 1.016 940 N HN 0.910 nan 8.380 nan 0.000 0.552 941 N N -1.064 117.551 118.700 -0.142 0.000 2.909 941 N HA -0.288 4.452 4.740 0.000 0.000 0.242 941 N C -0.521 174.966 175.510 -0.037 0.000 0.975 941 N CA 1.111 54.118 53.050 -0.073 0.000 0.921 941 N CB -0.295 38.150 38.487 -0.070 0.000 1.112 941 N HN 0.652 nan 8.380 nan 0.000 0.581 942 Q N 1.438 121.225 119.800 -0.021 0.000 2.333 942 Q HA 0.415 4.755 4.340 0.000 0.000 0.265 942 Q C -0.164 175.860 176.000 0.040 0.000 0.989 942 Q CA -0.598 55.214 55.803 0.013 0.000 0.842 942 Q CB 0.926 29.680 28.738 0.027 0.000 1.262 942 Q HN 0.265 nan 8.270 nan 0.000 0.451 943 I N 6.129 126.714 120.570 0.025 0.000 2.741 943 I HA -0.112 4.058 4.170 0.000 0.000 0.288 943 I C 1.079 177.229 176.117 0.056 0.000 1.192 943 I CA 0.711 62.026 61.300 0.026 0.000 1.426 943 I CB 0.303 38.307 38.000 0.007 0.000 1.367 943 I HN 0.723 nan 8.210 nan 0.000 0.563 944 I N 2.381 123.000 120.570 0.081 0.000 4.147 944 I HA 0.263 4.433 4.170 0.000 0.000 0.329 944 I C 0.473 176.687 176.117 0.160 0.000 1.424 944 I CA -0.250 61.125 61.300 0.125 0.000 1.127 944 I CB 0.254 38.361 38.000 0.178 0.000 1.128 944 I HN 0.519 nan 8.210 nan 0.000 0.417 945 S N 0.766 116.541 115.700 0.125 0.000 2.740 945 S HA 0.541 5.011 4.470 0.000 0.000 0.300 945 S C -0.291 174.350 174.600 0.068 0.000 1.147 945 S CA -0.862 57.431 58.200 0.156 0.000 0.871 945 S CB 1.307 64.653 63.200 0.244 0.000 1.173 945 S HN 0.401 nan 8.310 nan 0.000 0.510 946 N N 0.573 119.307 118.700 0.057 0.000 2.364 946 N HA 0.307 5.047 4.740 0.000 0.000 0.264 946 N C -0.763 174.738 175.510 -0.015 0.000 1.263 946 N CA -0.472 52.589 53.050 0.020 0.000 0.959 946 N CB 0.132 38.631 38.487 0.020 0.000 1.204 946 N HN 0.552 nan 8.380 nan 0.000 0.550 947 S N -0.615 115.069 115.700 -0.027 0.000 2.489 947 S HA 0.505 4.976 4.470 0.000 0.000 0.291 947 S C 0.024 174.586 174.600 -0.063 0.000 1.151 947 S CA -0.877 57.286 58.200 -0.062 0.000 1.082 947 S CB 0.919 64.095 63.200 -0.039 0.000 1.019 947 S HN 0.553 nan 8.310 nan 0.000 0.492 948 V N 0.792 120.626 119.914 -0.133 0.000 2.769 948 V HA 0.739 4.860 4.120 0.000 0.000 0.312 948 V C 0.131 176.192 176.094 -0.055 0.000 1.061 948 V CA -1.007 61.225 62.300 -0.113 0.000 0.931 948 V CB 1.538 33.156 31.823 -0.342 0.000 1.010 948 V HN 0.580 nan 8.190 nan 0.000 0.433 949 V N 4.391 124.361 119.914 0.095 0.000 2.637 949 V HA 0.499 4.619 4.120 0.000 0.000 0.296 949 V C -0.660 175.597 176.094 0.271 0.000 1.046 949 V CA 0.276 62.666 62.300 0.149 0.000 1.066 949 V CB 0.814 32.720 31.823 0.138 0.000 0.968 949 V HN 0.888 nan 8.190 nan 0.000 0.483 950 F N 5.571 125.569 119.950 0.080 0.000 2.561 950 F HA 0.538 5.065 4.527 0.000 0.000 0.313 950 F C -0.359 175.497 175.800 0.093 0.000 1.126 950 F CA -0.643 57.425 58.000 0.113 0.000 0.918 950 F CB 1.734 40.775 39.000 0.069 0.000 1.199 950 F HN 0.627 nan 8.300 nan 0.000 0.444 951 E N 4.788 124.713 120.200 -0.458 0.000 2.183 951 E HA 0.317 4.667 4.350 0.000 0.000 0.271 951 E C -1.934 174.497 176.600 -0.282 0.000 0.919 951 E CA -0.678 55.602 56.400 -0.199 0.000 0.781 951 E CB 1.153 30.797 29.700 -0.094 0.000 1.140 951 E HN 0.656 nan 8.360 nan 0.000 0.402 952 Y N 3.217 123.557 120.300 0.067 0.000 2.385 952 Y HA 0.289 4.839 4.550 0.000 0.000 0.341 952 Y C -0.025 175.973 175.900 0.163 0.000 0.965 952 Y CA -0.599 57.598 58.100 0.161 0.000 1.180 952 Y CB 1.229 39.827 38.460 0.230 0.000 1.139 952 Y HN 0.257 nan 8.280 nan 0.000 0.502 953 K N 1.292 121.867 120.400 0.292 0.000 2.130 953 K HA 0.230 4.550 4.320 0.000 0.000 0.268 953 K C 1.001 177.831 176.600 0.384 0.000 0.983 953 K CA -0.161 56.266 56.287 0.234 0.000 0.893 953 K CB 1.537 34.070 32.500 0.054 0.000 1.066 953 K HN 0.717 nan 8.250 nan 0.000 0.450 954 S N 1.848 117.703 115.700 0.258 0.000 2.353 954 S HA -0.122 4.348 4.470 0.000 0.000 0.222 954 S C 1.249 175.975 174.600 0.210 0.000 1.035 954 S CA 0.467 58.796 58.200 0.214 0.000 1.025 954 S CB -0.943 62.327 63.200 0.115 0.000 0.902 954 S HN 0.987 nan 8.310 nan 0.000 0.440 955 G N 0.000 108.923 108.800 0.206 0.000 5.446 955 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 955 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 955 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 955 G HN 0.000 nan 8.290 nan 0.000 0.925