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 1wdf_1_A DATA FIRST_RESID 970 DATA SEQUENCE QKMIASAFNN ALGAIQDGFD ATNSALGKIQ SVVNANAEAL NNLLNQLSNR DATA SEQUENCE FGAIXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXDLSL DATA SEQUENCE DFEKLNVTLL DLTYEMNRIQ DAIKKLNESY INL 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 970 Q HA 0.000 nan 4.340 nan 0.000 0.214 970 Q C 0.000 176.002 176.000 0.003 0.000 1.003 970 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 970 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 971 K N 1.172 121.578 120.400 0.011 0.000 2.098 971 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 971 K C 2.116 178.732 176.600 0.027 0.000 1.051 971 K CA 1.314 57.614 56.287 0.022 0.000 0.957 971 K CB 0.070 32.582 32.500 0.021 0.000 0.738 971 K HN 0.283 nan 8.250 nan 0.000 0.447 972 M N 0.247 119.859 119.600 0.020 0.000 2.108 972 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 972 M C 2.123 178.441 176.300 0.031 0.000 1.066 972 M CA 1.637 56.950 55.300 0.023 0.000 1.107 972 M CB -0.621 31.988 32.600 0.015 0.000 1.356 972 M HN 0.189 nan 8.290 nan 0.000 0.406 973 I N 1.134 121.717 120.570 0.021 0.000 2.090 973 I HA -0.215 3.955 4.170 -0.000 0.000 0.236 973 I C 2.706 178.860 176.117 0.062 0.000 1.064 973 I CA 1.854 63.167 61.300 0.023 0.000 1.324 973 I CB -0.378 37.610 38.000 -0.020 0.000 1.044 973 I HN 0.446 nan 8.210 nan 0.000 0.399 974 A N 0.069 122.917 122.820 0.046 0.000 1.892 974 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 974 A C 2.401 180.068 177.584 0.138 0.000 1.188 974 A CA 2.546 54.641 52.037 0.096 0.000 0.631 974 A CB -1.124 17.913 19.000 0.062 0.000 0.822 974 A HN 0.579 nan 8.150 nan 0.000 0.447 975 S N -0.491 115.262 115.700 0.087 0.000 2.368 975 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 975 S C 2.314 176.951 174.600 0.063 0.000 1.029 975 S CA 1.156 59.399 58.200 0.071 0.000 0.988 975 S CB -0.467 62.762 63.200 0.049 0.000 0.838 975 S HN 0.824 nan 8.310 nan 0.000 0.462 976 A N 0.967 123.830 122.820 0.070 0.000 1.902 976 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 976 A C 1.852 179.481 177.584 0.075 0.000 1.181 976 A CA 1.262 53.334 52.037 0.058 0.000 0.623 976 A CB -0.805 18.230 19.000 0.059 0.000 0.818 976 A HN 0.455 nan 8.150 nan 0.000 0.443 977 F N 1.904 121.821 119.950 -0.055 0.000 2.010 977 F HA -0.226 4.300 4.527 -0.000 0.000 0.296 977 F C 2.058 177.775 175.800 -0.139 0.000 1.146 977 F CA 2.240 60.186 58.000 -0.089 0.000 1.181 977 F CB -0.549 38.395 39.000 -0.093 0.000 0.965 977 F HN 0.246 nan 8.300 nan 0.000 0.480 978 N N 0.825 119.413 118.700 -0.186 0.000 2.192 978 N HA -0.250 4.489 4.740 -0.000 0.000 0.188 978 N C 1.739 177.131 175.510 -0.196 0.000 1.013 978 N CA 1.327 54.165 53.050 -0.353 0.000 0.863 978 N CB -1.172 37.277 38.487 -0.065 0.000 0.990 978 N HN 0.515 nan 8.380 nan 0.000 0.430 979 N N 1.319 119.964 118.700 -0.091 0.000 2.188 979 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 979 N C 1.409 176.859 175.510 -0.100 0.000 1.018 979 N CA 1.260 54.277 53.050 -0.055 0.000 0.858 979 N CB -0.018 38.458 38.487 -0.018 0.000 0.989 979 N HN 0.187 nan 8.380 nan 0.000 0.426 980 A N 1.310 124.038 122.820 -0.155 0.000 1.968 980 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 980 A C 2.534 179.980 177.584 -0.230 0.000 1.169 980 A CA 0.418 52.353 52.037 -0.169 0.000 0.638 980 A CB -0.445 18.464 19.000 -0.152 0.000 0.812 980 A HN 0.313 nan 8.150 nan 0.000 0.446 981 L N -0.712 120.296 121.223 -0.358 0.000 2.056 981 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 981 L C 2.856 179.642 176.870 -0.141 0.000 1.078 981 L CA 1.134 55.775 54.840 -0.331 0.000 0.749 981 L CB -1.039 40.681 42.059 -0.565 0.000 0.901 981 L HN 0.480 nan 8.230 nan 0.000 0.433 982 G N 0.019 108.770 108.800 -0.083 0.000 2.491 982 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 982 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 982 G C 1.792 176.664 174.900 -0.046 0.000 1.180 982 G CA 1.012 46.106 45.100 -0.009 0.000 0.774 982 G HN 0.466 nan 8.290 nan 0.000 0.562 983 A N 0.755 123.529 122.820 -0.076 0.000 1.917 983 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 983 A C 2.447 179.947 177.584 -0.139 0.000 1.182 983 A CA 1.623 53.604 52.037 -0.092 0.000 0.633 983 A CB -0.425 18.518 19.000 -0.094 0.000 0.819 983 A HN 0.421 nan 8.150 nan 0.000 0.448 984 I N -0.784 119.685 120.570 -0.168 0.000 2.142 984 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 984 I C 2.806 178.779 176.117 -0.240 0.000 1.078 984 I CA 1.738 62.877 61.300 -0.268 0.000 1.343 984 I CB -0.570 37.312 38.000 -0.198 0.000 1.046 984 I HN 0.442 nan 8.210 nan 0.000 0.405 985 Q N 0.440 120.208 119.800 -0.053 0.000 2.181 985 Q HA -0.225 4.114 4.340 -0.000 0.000 0.205 985 Q C 1.694 177.711 176.000 0.028 0.000 0.980 985 Q CA 1.469 57.309 55.803 0.060 0.000 0.862 985 Q CB -0.117 28.664 28.738 0.072 0.000 0.905 985 Q HN 0.531 nan 8.270 nan 0.000 0.429 986 D N -0.417 119.965 120.400 -0.031 0.000 2.149 986 D HA -0.080 4.559 4.640 -0.000 0.000 0.201 986 D C 1.857 178.127 176.300 -0.050 0.000 0.972 986 D CA 1.231 55.215 54.000 -0.026 0.000 0.835 986 D CB -0.309 40.469 40.800 -0.035 0.000 0.966 986 D HN 0.352 nan 8.370 nan 0.000 0.476 987 G N 0.239 108.953 108.800 -0.143 0.000 2.421 987 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 987 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 987 G C 1.544 176.376 174.900 -0.113 0.000 1.171 987 G CA 0.145 45.124 45.100 -0.203 0.000 0.775 987 G HN 0.256 nan 8.290 nan 0.000 0.543 988 F N 0.535 120.479 119.950 -0.010 0.000 2.293 988 F HA -0.007 4.520 4.527 -0.000 0.000 0.300 988 F C 2.514 178.309 175.800 -0.008 0.000 1.086 988 F CA 0.570 58.565 58.000 -0.009 0.000 1.375 988 F CB 0.135 39.128 39.000 -0.011 0.000 1.045 988 F HN 0.093 nan 8.300 nan 0.000 0.516 989 D N 0.480 120.974 120.400 0.156 0.000 2.097 989 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 989 D C 2.316 178.654 176.300 0.062 0.000 0.984 989 D CA 1.239 55.292 54.000 0.088 0.000 0.826 989 D CB -0.021 40.812 40.800 0.054 0.000 0.973 989 D HN 0.236 nan 8.370 nan 0.000 0.460 990 A N 0.094 122.941 122.820 0.045 0.000 1.969 990 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 990 A C 2.351 179.961 177.584 0.044 0.000 1.169 990 A CA 1.838 53.892 52.037 0.030 0.000 0.635 990 A CB -0.719 18.286 19.000 0.009 0.000 0.810 990 A HN 0.199 nan 8.150 nan 0.000 0.445 991 T N 0.334 114.933 114.554 0.074 0.000 2.674 991 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 991 T C 2.016 176.759 174.700 0.070 0.000 1.039 991 T CA 1.332 63.485 62.100 0.089 0.000 1.150 991 T CB -0.400 68.567 68.868 0.166 0.000 0.864 991 T HN 0.514 nan 8.240 nan 0.000 0.427 992 N N 0.685 119.429 118.700 0.074 0.000 2.205 992 N HA -0.096 4.643 4.740 -0.000 0.000 0.186 992 N C 2.138 177.668 175.510 0.032 0.000 1.015 992 N CA 1.180 54.257 53.050 0.044 0.000 0.862 992 N CB -0.256 38.253 38.487 0.037 0.000 0.986 992 N HN 0.283 nan 8.380 nan 0.000 0.429 993 S N 0.206 115.926 115.700 0.033 0.000 2.338 993 S HA -0.030 4.440 4.470 -0.000 0.000 0.218 993 S C 2.055 176.668 174.600 0.022 0.000 1.032 993 S CA 1.372 59.586 58.200 0.024 0.000 0.999 993 S CB -0.403 62.810 63.200 0.021 0.000 0.905 993 S HN 0.418 nan 8.310 nan 0.000 0.439 994 A N 1.976 124.812 122.820 0.025 0.000 1.903 994 A HA -0.092 4.227 4.320 -0.000 0.000 0.219 994 A C 2.257 179.855 177.584 0.023 0.000 1.191 994 A CA 1.853 53.904 52.037 0.023 0.000 0.638 994 A CB -1.137 17.879 19.000 0.026 0.000 0.823 994 A HN 0.598 nan 8.150 nan 0.000 0.451 995 L N -0.932 120.308 121.223 0.028 0.000 2.013 995 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 995 L C 2.844 179.727 176.870 0.021 0.000 1.073 995 L CA 1.428 56.284 54.840 0.026 0.000 0.753 995 L CB -1.042 41.035 42.059 0.029 0.000 0.890 995 L HN 0.542 nan 8.230 nan 0.000 0.432 996 G N -0.410 108.401 108.800 0.019 0.000 2.422 996 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 996 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 996 G C 1.713 176.621 174.900 0.014 0.000 1.146 996 G CA 0.690 45.799 45.100 0.015 0.000 0.769 996 G HN 0.289 nan 8.290 nan 0.000 0.547 997 K N -0.110 120.298 120.400 0.014 0.000 2.155 997 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 997 K C 2.364 178.971 176.600 0.012 0.000 1.052 997 K CA 0.553 56.847 56.287 0.012 0.000 0.948 997 K CB -0.163 32.344 32.500 0.011 0.000 0.728 997 K HN 0.375 nan 8.250 nan 0.000 0.448 998 I N 0.583 121.161 120.570 0.014 0.000 2.333 998 I HA -0.226 3.943 4.170 -0.000 0.000 0.246 998 I C 2.689 178.814 176.117 0.014 0.000 1.106 998 I CA 0.922 62.231 61.300 0.014 0.000 1.411 998 I CB -0.208 37.802 38.000 0.017 0.000 1.082 998 I HN 0.303 nan 8.210 nan 0.000 0.420 999 Q N 0.489 120.298 119.800 0.015 0.000 2.084 999 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 999 Q C 2.341 178.348 176.000 0.012 0.000 0.978 999 Q CA 2.163 57.975 55.803 0.015 0.000 0.844 999 Q CB -0.036 28.712 28.738 0.017 0.000 0.898 999 Q HN 0.430 nan 8.270 nan 0.000 0.426 1000 S N -0.716 114.990 115.700 0.011 0.000 2.351 1000 S HA -0.143 4.327 4.470 -0.000 0.000 0.220 1000 S C 1.958 176.563 174.600 0.008 0.000 1.035 1000 S CA 1.621 59.827 58.200 0.009 0.000 1.031 1000 S CB -0.452 62.754 63.200 0.008 0.000 0.928 1000 S HN 0.333 nan 8.310 nan 0.000 0.433 1001 V N 1.592 121.511 119.914 0.008 0.000 2.237 1001 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 1001 V C 2.613 178.712 176.094 0.007 0.000 1.046 1001 V CA 1.914 64.218 62.300 0.007 0.000 1.007 1001 V CB -0.864 30.963 31.823 0.007 0.000 0.638 1001 V HN 0.469 nan 8.190 nan 0.000 0.445 1002 V N 0.799 120.717 119.914 0.008 0.000 2.324 1002 V HA -0.287 3.832 4.120 -0.000 0.000 0.250 1002 V C 2.321 178.420 176.094 0.008 0.000 1.060 1002 V CA 2.318 64.623 62.300 0.008 0.000 1.042 1002 V CB -0.904 30.925 31.823 0.010 0.000 0.650 1002 V HN 0.570 nan 8.190 nan 0.000 0.450 1003 N N 0.277 118.982 118.700 0.009 0.000 2.135 1003 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 1003 N C 1.942 177.457 175.510 0.008 0.000 1.027 1003 N CA 1.574 54.630 53.050 0.009 0.000 0.849 1003 N CB -0.635 37.858 38.487 0.010 0.000 1.002 1003 N HN 0.459 nan 8.380 nan 0.000 0.425 1004 A N 1.676 124.500 122.820 0.007 0.000 1.892 1004 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 1004 A C 1.981 179.567 177.584 0.005 0.000 1.188 1004 A CA 1.758 53.798 52.037 0.005 0.000 0.631 1004 A CB -0.631 18.372 19.000 0.005 0.000 0.822 1004 A HN 0.263 nan 8.150 nan 0.000 0.447 1005 N N 0.236 118.939 118.700 0.004 0.000 2.244 1005 N HA -0.029 4.710 4.740 -0.000 0.000 0.183 1005 N C 1.763 177.275 175.510 0.003 0.000 1.016 1005 N CA 1.423 54.475 53.050 0.003 0.000 0.866 1005 N CB -0.590 37.898 38.487 0.002 0.000 0.980 1005 N HN 0.494 nan 8.380 nan 0.000 0.430 1006 A N 1.544 124.367 122.820 0.006 0.000 1.933 1006 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 1006 A C 1.993 179.583 177.584 0.010 0.000 1.175 1006 A CA 1.255 53.297 52.037 0.008 0.000 0.628 1006 A CB -0.338 18.669 19.000 0.011 0.000 0.814 1006 A HN 0.340 nan 8.150 nan 0.000 0.444 1007 E N 0.051 120.257 120.200 0.010 0.000 2.106 1007 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 1007 E C 2.277 178.882 176.600 0.008 0.000 0.984 1007 E CA 0.916 57.322 56.400 0.011 0.000 0.806 1007 E CB -0.359 29.346 29.700 0.009 0.000 0.750 1007 E HN 0.595 nan 8.360 nan 0.000 0.458 1008 A N 1.676 124.498 122.820 0.004 0.000 1.933 1008 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 1008 A C 2.196 179.777 177.584 -0.004 0.000 1.175 1008 A CA 1.008 53.044 52.037 -0.001 0.000 0.628 1008 A CB -0.437 18.562 19.000 -0.003 0.000 0.814 1008 A HN 0.183 nan 8.150 nan 0.000 0.444 1009 L N 0.479 121.701 121.223 -0.002 0.000 2.044 1009 L HA -0.096 4.243 4.340 -0.000 0.000 0.205 1009 L C 1.988 178.858 176.870 -0.000 0.000 1.075 1009 L CA 2.337 57.173 54.840 -0.007 0.000 0.747 1009 L CB -1.065 40.990 42.059 -0.006 0.000 0.903 1009 L HN 0.589 nan 8.230 nan 0.000 0.435 1010 N N -1.015 117.695 118.700 0.017 0.000 2.120 1010 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 1010 N C 1.444 176.980 175.510 0.043 0.000 1.024 1010 N CA 1.029 54.105 53.050 0.042 0.000 0.852 1010 N CB 0.036 38.552 38.487 0.049 0.000 1.003 1010 N HN 0.399 nan 8.380 nan 0.000 0.424 1011 N N 1.021 119.735 118.700 0.023 0.000 2.364 1011 N HA -0.141 4.598 4.740 -0.000 0.000 0.183 1011 N C 1.633 177.144 175.510 0.003 0.000 1.022 1011 N CA 0.454 53.513 53.050 0.015 0.000 0.883 1011 N CB -0.217 38.273 38.487 0.006 0.000 0.965 1011 N HN 0.341 nan 8.380 nan 0.000 0.438 1012 L N 0.796 122.013 121.223 -0.009 0.000 2.179 1012 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 1012 L C 1.910 178.750 176.870 -0.051 0.000 1.096 1012 L CA 0.995 55.814 54.840 -0.036 0.000 0.779 1012 L CB -0.348 41.687 42.059 -0.041 0.000 0.922 1012 L HN 0.026 nan 8.230 nan 0.000 0.443 1013 L N -0.143 121.067 121.223 -0.021 0.000 2.017 1013 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 1013 L C 2.310 179.223 176.870 0.071 0.000 1.073 1013 L CA 1.317 56.144 54.840 -0.022 0.000 0.745 1013 L CB -0.887 41.185 42.059 0.023 0.000 0.894 1013 L HN 0.394 nan 8.230 nan 0.000 0.432 1014 N N 0.028 118.792 118.700 0.107 0.000 2.142 1014 N HA -0.195 4.544 4.740 -0.000 0.000 0.186 1014 N C 1.796 177.321 175.510 0.025 0.000 1.023 1014 N CA 1.178 54.288 53.050 0.101 0.000 0.852 1014 N CB -0.294 38.232 38.487 0.065 0.000 0.998 1014 N HN 0.493 nan 8.380 nan 0.000 0.424 1015 Q N 0.249 120.037 119.800 -0.019 0.000 2.364 1015 Q HA 0.083 4.423 4.340 -0.000 0.000 0.207 1015 Q C 1.857 177.779 176.000 -0.130 0.000 0.970 1015 Q CA 0.485 56.253 55.803 -0.058 0.000 0.888 1015 Q CB 0.109 28.812 28.738 -0.059 0.000 0.951 1015 Q HN 0.382 nan 8.270 nan 0.000 0.469 1016 L N -0.983 120.135 121.223 -0.175 0.000 2.253 1016 L HA -0.011 4.328 4.340 -0.000 0.000 0.205 1016 L C 2.142 178.833 176.870 -0.298 0.000 1.078 1016 L CA 0.374 54.971 54.840 -0.405 0.000 0.805 1016 L CB 0.070 41.860 42.059 -0.449 0.000 0.963 1016 L HN 0.034 nan 8.230 nan 0.000 0.459 1017 S N 0.272 115.952 115.700 -0.033 0.000 2.419 1017 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 1017 S C 1.607 176.256 174.600 0.081 0.000 1.016 1017 S CA 1.014 59.286 58.200 0.120 0.000 0.974 1017 S CB -0.246 63.094 63.200 0.234 0.000 0.786 1017 S HN 0.452 nan 8.310 nan 0.000 0.492 1018 N N 1.585 120.295 118.700 0.017 0.000 2.220 1018 N HA 0.033 4.772 4.740 -0.000 0.000 0.182 1018 N C 1.550 177.075 175.510 0.025 0.000 1.023 1018 N CA 0.765 53.828 53.050 0.021 0.000 0.856 1018 N CB -0.209 38.278 38.487 0.000 0.000 0.997 1018 N HN 0.396 nan 8.380 nan 0.000 0.429 1019 R N -0.153 120.327 120.500 -0.033 0.000 2.276 1019 R HA 0.151 4.490 4.340 -0.000 0.000 0.203 1019 R C 1.193 177.596 176.300 0.172 0.000 1.017 1019 R CA 0.348 56.449 56.100 0.002 0.000 1.010 1019 R CB -0.108 30.140 30.300 -0.088 0.000 0.900 1019 R HN 0.270 nan 8.270 nan 0.000 0.469 1020 F N -0.939 119.024 119.950 0.023 0.000 2.727 1020 F HA 0.180 4.707 4.527 0.000 0.000 0.302 1020 F C 1.842 177.656 175.800 0.023 0.000 1.097 1020 F CA -0.381 57.631 58.000 0.020 0.000 1.330 1020 F CB 0.895 39.908 39.000 0.021 0.000 1.084 1020 F HN 0.131 nan 8.300 nan 0.000 0.578 1021 G N -0.755 108.166 108.800 0.203 0.000 2.759 1021 G HA2 0.121 4.080 3.960 -0.000 0.000 0.208 1021 G HA3 0.121 4.080 3.960 -0.000 0.000 0.208 1021 G C 1.479 176.431 174.900 0.087 0.000 1.076 1021 G CA 0.633 45.805 45.100 0.121 0.000 0.789 1021 G HN 0.210 nan 8.290 nan 0.000 0.546 1022 A N 0.068 122.941 122.820 0.088 0.000 2.239 1022 A HA 0.501 4.820 4.320 -0.000 0.000 0.209 1022 A C 0.932 178.555 177.584 0.065 0.000 1.171 1022 A CA 0.257 52.331 52.037 0.062 0.000 0.768 1022 A CB -0.227 18.803 19.000 0.050 0.000 0.790 1022 A HN 0.348 nan 8.150 nan 0.000 0.478 1217 L N 1.741 122.941 121.223 -0.038 0.000 2.675 1217 L HA 0.088 4.428 4.340 -0.000 0.000 0.239 1217 L C 1.236 178.129 176.870 0.040 0.000 1.151 1217 L CA 0.286 55.064 54.840 -0.103 0.000 0.905 1217 L CB -0.134 41.813 42.059 -0.186 0.000 1.057 1217 L HN 0.129 nan 8.230 nan 0.000 0.435 1218 S N 0.918 116.672 115.700 0.090 0.000 2.499 1218 S HA 0.348 4.818 4.470 -0.000 0.000 0.275 1218 S C 0.372 175.076 174.600 0.174 0.000 1.257 1218 S CA -0.697 57.605 58.200 0.170 0.000 1.050 1218 S CB 0.390 63.676 63.200 0.142 0.000 0.937 1218 S HN 0.158 nan 8.310 nan 0.000 0.490 1219 L N 3.297 124.657 121.223 0.230 0.000 2.503 1219 L HA 0.071 4.411 4.340 -0.000 0.000 0.287 1219 L C 0.592 177.529 176.870 0.111 0.000 1.252 1219 L CA 0.103 55.003 54.840 0.100 0.000 0.835 1219 L CB 0.149 42.131 42.059 -0.128 0.000 1.099 1219 L HN 0.657 nan 8.230 nan 0.000 0.516 1220 D N 0.483 120.878 120.400 -0.010 0.000 2.473 1220 D HA 0.184 4.824 4.640 -0.000 0.000 0.226 1220 D C 0.319 176.616 176.300 -0.005 0.000 1.089 1220 D CA -0.282 53.750 54.000 0.053 0.000 0.883 1220 D CB 0.456 41.269 40.800 0.022 0.000 1.029 1220 D HN 0.212 nan 8.370 nan 0.000 0.517 1221 F N 1.298 121.263 119.950 0.024 0.000 2.802 1221 F HA 0.065 4.592 4.527 -0.000 0.000 0.300 1221 F C 2.224 178.033 175.800 0.014 0.000 1.168 1221 F CA 0.219 58.230 58.000 0.019 0.000 1.433 1221 F CB -0.011 38.998 39.000 0.016 0.000 1.115 1221 F HN 0.467 nan 8.300 nan 0.000 0.582 1222 E N 1.802 122.092 120.200 0.150 0.000 2.268 1222 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 1222 E C 1.259 177.891 176.600 0.055 0.000 0.995 1222 E CA 1.070 57.525 56.400 0.090 0.000 0.836 1222 E CB 0.058 29.797 29.700 0.065 0.000 0.763 1222 E HN 0.518 nan 8.360 nan 0.000 0.491 1223 K N -0.377 120.041 120.400 0.031 0.000 2.536 1223 K HA 0.206 4.525 4.320 -0.000 0.000 0.203 1223 K C 0.593 177.180 176.600 -0.023 0.000 1.063 1223 K CA -0.172 56.118 56.287 0.005 0.000 1.063 1223 K CB 0.414 32.912 32.500 -0.005 0.000 0.843 1223 K HN 0.011 nan 8.250 nan 0.000 0.521 1224 L N 2.732 123.936 121.223 -0.033 0.000 3.141 1224 L HA 0.199 4.539 4.340 -0.000 0.000 0.267 1224 L C -0.509 176.368 176.870 0.011 0.000 1.281 1224 L CA -0.696 54.090 54.840 -0.090 0.000 1.037 1224 L CB -0.036 41.816 42.059 -0.344 0.000 1.407 1224 L HN 0.292 nan 8.230 nan 0.000 0.566 1225 N N 0.715 119.441 118.700 0.043 0.000 2.415 1225 N HA 0.144 4.883 4.740 -0.000 0.000 0.246 1225 N C -0.470 175.064 175.510 0.040 0.000 1.078 1225 N CA -0.253 52.837 53.050 0.065 0.000 0.942 1225 N CB 1.694 40.216 38.487 0.060 0.000 1.140 1225 N HN -0.143 nan 8.380 nan 0.000 0.501 1226 V N 2.475 122.417 119.914 0.047 0.000 2.546 1226 V HA 0.230 4.349 4.120 -0.000 0.000 0.284 1226 V C 0.763 176.874 176.094 0.028 0.000 1.050 1226 V CA -0.198 62.120 62.300 0.031 0.000 0.981 1226 V CB 1.177 33.020 31.823 0.032 0.000 0.990 1226 V HN 0.680 nan 8.190 nan 0.000 0.474 1227 T N 6.120 120.686 114.554 0.020 0.000 2.855 1227 T HA 0.669 5.019 4.350 -0.000 0.000 0.281 1227 T C -0.394 174.315 174.700 0.014 0.000 1.007 1227 T CA -0.353 61.757 62.100 0.016 0.000 1.009 1227 T CB 1.124 70.000 68.868 0.013 0.000 0.983 1227 T HN 0.364 nan 8.240 nan 0.000 0.455 1228 L N 2.727 123.958 121.223 0.013 0.000 2.334 1228 L HA 0.666 5.005 4.340 -0.000 0.000 0.272 1228 L C -0.682 176.195 176.870 0.012 0.000 1.020 1228 L CA -1.182 53.665 54.840 0.013 0.000 0.812 1228 L CB 1.403 43.470 42.059 0.013 0.000 1.264 1228 L HN 0.365 nan 8.230 nan 0.000 0.439 1229 L N 1.712 122.943 121.223 0.013 0.000 2.322 1229 L HA 0.517 4.857 4.340 -0.000 0.000 0.279 1229 L C -0.875 176.006 176.870 0.017 0.000 1.036 1229 L CA 0.202 55.051 54.840 0.014 0.000 0.807 1229 L CB 1.462 43.529 42.059 0.015 0.000 1.226 1229 L HN 0.471 nan 8.230 nan 0.000 0.433 1230 D N 4.309 124.721 120.400 0.021 0.000 2.473 1230 D HA 0.289 4.929 4.640 -0.000 0.000 0.253 1230 D C -0.482 175.843 176.300 0.042 0.000 1.233 1230 D CA -0.202 53.815 54.000 0.028 0.000 0.908 1230 D CB 1.357 42.173 40.800 0.026 0.000 1.170 1230 D HN 0.503 nan 8.370 nan 0.000 0.558 1231 L N 3.130 124.380 121.223 0.044 0.000 2.818 1231 L HA 0.131 4.471 4.340 -0.000 0.000 0.243 1231 L C 2.394 179.301 176.870 0.063 0.000 1.185 1231 L CA 0.043 54.918 54.840 0.057 0.000 0.988 1231 L CB 0.034 42.118 42.059 0.041 0.000 1.292 1231 L HN 0.429 nan 8.230 nan 0.000 0.519 1232 T N -3.193 111.399 114.554 0.063 0.000 2.720 1232 T HA -0.321 4.029 4.350 -0.000 0.000 0.268 1232 T C 1.916 176.646 174.700 0.051 0.000 1.037 1232 T CA 1.591 63.719 62.100 0.047 0.000 1.144 1232 T CB -0.713 68.181 68.868 0.044 0.000 0.864 1232 T HN 0.362 nan 8.240 nan 0.000 0.444 1233 Y N 2.324 122.618 120.300 -0.010 0.000 2.165 1233 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 1233 Y C 2.398 178.286 175.900 -0.020 0.000 1.155 1233 Y CA 2.058 60.150 58.100 -0.014 0.000 1.164 1233 Y CB -0.298 38.155 38.460 -0.012 0.000 0.978 1233 Y HN 0.213 nan 8.280 nan 0.000 0.513 1234 E N 0.015 120.299 120.200 0.140 0.000 2.015 1234 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 1234 E C 2.273 178.840 176.600 -0.056 0.000 0.991 1234 E CA 2.000 58.431 56.400 0.052 0.000 0.802 1234 E CB -0.460 29.293 29.700 0.088 0.000 0.759 1234 E HN 0.517 nan 8.360 nan 0.000 0.447 1235 M N 0.645 120.229 119.600 -0.028 0.000 2.195 1235 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 1235 M C 1.420 177.671 176.300 -0.080 0.000 1.066 1235 M CA 1.029 56.305 55.300 -0.040 0.000 1.089 1235 M CB -0.347 32.245 32.600 -0.013 0.000 1.377 1235 M HN 0.073 nan 8.290 nan 0.000 0.411 1236 N N 0.076 118.704 118.700 -0.119 0.000 2.171 1236 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 1236 N C 1.666 177.063 175.510 -0.188 0.000 1.021 1236 N CA 1.023 53.986 53.050 -0.145 0.000 0.854 1236 N CB -0.400 37.987 38.487 -0.165 0.000 0.994 1236 N HN 0.360 nan 8.380 nan 0.000 0.426 1237 R N 0.771 121.110 120.500 -0.268 0.000 2.096 1237 R HA 0.069 4.409 4.340 -0.000 0.000 0.235 1237 R C 2.048 178.220 176.300 -0.213 0.000 1.127 1237 R CA 0.813 56.753 56.100 -0.267 0.000 0.968 1237 R CB -0.129 29.982 30.300 -0.316 0.000 0.861 1237 R HN 0.186 nan 8.270 nan 0.000 0.440 1238 I N 0.430 120.881 120.570 -0.199 0.000 2.353 1238 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 1238 I C 2.097 178.114 176.117 -0.167 0.000 1.119 1238 I CA 1.221 62.378 61.300 -0.238 0.000 1.417 1238 I CB -0.202 37.699 38.000 -0.165 0.000 1.078 1238 I HN 0.302 nan 8.210 nan 0.000 0.421 1239 Q N 0.475 120.209 119.800 -0.110 0.000 2.167 1239 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 1239 Q C 1.553 177.512 176.000 -0.068 0.000 0.970 1239 Q CA 1.320 57.084 55.803 -0.066 0.000 0.855 1239 Q CB -0.043 28.663 28.738 -0.054 0.000 0.911 1239 Q HN 0.476 nan 8.270 nan 0.000 0.438 1240 D N 0.615 120.956 120.400 -0.098 0.000 2.123 1240 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 1240 D C 1.792 178.046 176.300 -0.077 0.000 0.976 1240 D CA 1.277 55.227 54.000 -0.083 0.000 0.831 1240 D CB -0.267 40.471 40.800 -0.103 0.000 0.974 1240 D HN 0.235 nan 8.370 nan 0.000 0.469 1241 A N 0.888 123.631 122.820 -0.128 0.000 1.865 1241 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 1241 A C 2.342 179.902 177.584 -0.040 0.000 1.191 1241 A CA 1.131 53.087 52.037 -0.135 0.000 0.623 1241 A CB -0.906 17.893 19.000 -0.335 0.000 0.826 1241 A HN 0.202 nan 8.150 nan 0.000 0.444 1242 I N -0.509 120.050 120.570 -0.019 0.000 2.194 1242 I HA -0.329 3.840 4.170 -0.000 0.000 0.246 1242 I C 2.506 178.655 176.117 0.054 0.000 1.093 1242 I CA 1.910 63.252 61.300 0.070 0.000 1.355 1242 I CB -0.325 37.717 38.000 0.070 0.000 1.046 1242 I HN 0.338 nan 8.210 nan 0.000 0.413 1243 K N 0.663 121.075 120.400 0.020 0.000 2.057 1243 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 1243 K C 2.185 178.806 176.600 0.035 0.000 1.050 1243 K CA 1.217 57.517 56.287 0.021 0.000 0.935 1243 K CB -0.172 32.328 32.500 -0.001 0.000 0.715 1243 K HN 0.202 nan 8.250 nan 0.000 0.439 1244 K N 1.510 121.924 120.400 0.023 0.000 2.057 1244 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 1244 K C 2.020 178.658 176.600 0.064 0.000 1.049 1244 K CA 1.095 57.402 56.287 0.034 0.000 0.931 1244 K CB -0.095 32.413 32.500 0.013 0.000 0.714 1244 K HN 0.044 nan 8.250 nan 0.000 0.440 1245 L N 1.338 122.602 121.223 0.069 0.000 2.187 1245 L HA -0.211 4.128 4.340 -0.000 0.000 0.213 1245 L C 2.269 179.223 176.870 0.139 0.000 1.100 1245 L CA 0.823 55.707 54.840 0.073 0.000 0.765 1245 L CB -0.571 41.532 42.059 0.073 0.000 0.904 1245 L HN 0.338 nan 8.230 nan 0.000 0.437 1246 N N 0.551 119.354 118.700 0.172 0.000 2.348 1246 N HA -0.182 4.557 4.740 -0.000 0.000 0.185 1246 N C 1.133 176.814 175.510 0.285 0.000 1.019 1246 N CA 1.004 54.207 53.050 0.255 0.000 0.880 1246 N CB 0.036 38.582 38.487 0.098 0.000 0.965 1246 N HN 0.496 nan 8.380 nan 0.000 0.437 1247 E N -0.195 120.118 120.200 0.188 0.000 2.438 1247 E HA 0.059 4.408 4.350 -0.000 0.000 0.192 1247 E C -0.459 176.263 176.600 0.203 0.000 1.110 1247 E CA 0.053 56.552 56.400 0.166 0.000 0.893 1247 E CB 0.196 29.957 29.700 0.101 0.000 0.990 1247 E HN 0.074 nan 8.360 nan 0.000 0.490 1248 S N -0.008 115.849 115.700 0.261 0.000 2.539 1248 S HA 0.364 4.834 4.470 -0.000 0.000 0.235 1248 S C -1.100 173.559 174.600 0.098 0.000 1.326 1248 S CA -0.585 57.743 58.200 0.212 0.000 1.183 1248 S CB 0.262 63.585 63.200 0.205 0.000 1.073 1248 S HN 0.188 nan 8.310 nan 0.000 0.480 1249 Y N 0.689 121.090 120.300 0.169 0.000 2.531 1249 Y HA 0.459 5.009 4.550 -0.000 0.000 0.096 1249 Y C 1.076 177.049 175.900 0.122 0.000 0.947 1249 Y CA -0.658 57.527 58.100 0.142 0.000 1.822 1249 Y CB -0.349 38.151 38.460 0.067 0.000 1.139 1249 Y HN 0.460 nan 8.280 nan 0.000 0.205 1250 I N 0.894 121.634 120.570 0.284 0.000 2.251 1250 I HA -0.023 4.147 4.170 -0.000 0.000 0.153 1250 I C -0.700 175.480 176.117 0.105 0.000 1.440 1250 I CA 0.525 61.920 61.300 0.158 0.000 0.629 1250 I CB -0.087 37.979 38.000 0.109 0.000 1.865 1250 I HN 0.736 nan 8.210 nan 0.000 1.084 1251 N N 0.806 119.548 118.700 0.071 0.000 3.779 1251 N HA -0.110 4.630 4.740 -0.000 0.000 0.279 1251 N C -1.356 174.176 175.510 0.036 0.000 2.052 1251 N CA 0.231 53.309 53.050 0.047 0.000 2.429 1251 N CB -0.874 37.640 38.487 0.044 0.000 0.554 1251 N HN 0.328 nan 8.380 nan 0.000 0.551 1252 L N 0.000 121.240 121.223 0.028 0.000 2.949 1252 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1252 L CA 0.000 54.853 54.840 0.021 0.000 0.813 1252 L CB 0.000 42.071 42.059 0.020 0.000 0.961 1252 L HN 0.000 nan 8.230 nan 0.000 0.502