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 1wdg_1_B DATA FIRST_RESID 970 DATA SEQUENCE QKMIASAFNN ALGAIQDGFD ATNSALGKIQ SVVNANAEAL NNLLNQLSXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXL DLTYEMNRIQ DAIKKLNESY INLKE 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 0.000 176.011 176.000 0.018 0.000 1.003 970 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 970 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 971 K N 1.094 121.507 120.400 0.022 0.000 2.167 971 K HA 0.074 4.394 4.320 0.000 0.000 0.203 971 K C 2.048 178.671 176.600 0.038 0.000 1.052 971 K CA 1.244 57.550 56.287 0.031 0.000 0.956 971 K CB -0.016 32.500 32.500 0.026 0.000 0.735 971 K HN 0.256 nan 8.250 nan 0.000 0.451 972 M N 1.535 121.153 119.600 0.030 0.000 2.123 972 M HA -0.076 4.404 4.480 0.000 0.000 0.263 972 M C 1.984 178.311 176.300 0.044 0.000 1.069 972 M CA 1.610 56.930 55.300 0.033 0.000 1.133 972 M CB -0.184 32.430 32.600 0.023 0.000 1.356 972 M HN 0.129 nan 8.290 nan 0.000 0.415 973 I N 0.781 121.373 120.570 0.037 0.000 2.127 973 I HA -0.286 3.884 4.170 0.000 0.000 0.241 973 I C 2.674 178.841 176.117 0.084 0.000 1.075 973 I CA 1.466 62.792 61.300 0.042 0.000 1.334 973 I CB -0.767 37.238 38.000 0.009 0.000 1.040 973 I HN 0.342 nan 8.210 nan 0.000 0.405 974 A N 0.172 123.039 122.820 0.078 0.000 1.883 974 A HA -0.240 4.080 4.320 0.000 0.000 0.217 974 A C 2.479 180.173 177.584 0.184 0.000 1.186 974 A CA 2.441 54.565 52.037 0.145 0.000 0.624 974 A CB -0.904 18.160 19.000 0.106 0.000 0.822 974 A HN 0.424 nan 8.150 nan 0.000 0.444 975 S N -0.126 115.645 115.700 0.118 0.000 2.370 975 S HA -0.106 4.364 4.470 0.000 0.000 0.226 975 S C 2.268 176.924 174.600 0.093 0.000 1.033 975 S CA 1.352 59.611 58.200 0.099 0.000 1.011 975 S CB -0.518 62.721 63.200 0.065 0.000 0.852 975 S HN 0.840 nan 8.310 nan 0.000 0.457 976 A N 0.554 123.430 122.820 0.093 0.000 1.969 976 A HA -0.008 4.312 4.320 0.000 0.000 0.218 976 A C 1.870 179.515 177.584 0.102 0.000 1.169 976 A CA 1.139 53.222 52.037 0.078 0.000 0.635 976 A CB -0.675 18.366 19.000 0.069 0.000 0.810 976 A HN 0.508 nan 8.150 nan 0.000 0.445 977 F N 1.328 121.272 119.950 -0.010 0.000 2.163 977 F HA -0.092 4.435 4.527 0.000 0.000 0.297 977 F C 1.882 177.646 175.800 -0.060 0.000 1.094 977 F CA 1.658 59.637 58.000 -0.036 0.000 1.290 977 F CB -0.266 38.713 39.000 -0.035 0.000 1.017 977 F HN 0.177 nan 8.300 nan 0.000 0.483 978 N N 0.954 119.608 118.700 -0.076 0.000 2.120 978 N HA -0.184 4.556 4.740 0.000 0.000 0.188 978 N C 1.494 176.956 175.510 -0.080 0.000 1.024 978 N CA 1.663 54.642 53.050 -0.120 0.000 0.852 978 N CB -0.828 37.767 38.487 0.181 0.000 1.003 978 N HN 0.496 nan 8.380 nan 0.000 0.424 979 N N 0.666 119.351 118.700 -0.026 0.000 2.069 979 N HA -0.114 4.626 4.740 0.000 0.000 0.191 979 N C 1.784 177.244 175.510 -0.084 0.000 1.031 979 N CA 1.217 54.257 53.050 -0.016 0.000 0.852 979 N CB -0.112 38.374 38.487 -0.001 0.000 1.018 979 N HN 0.202 nan 8.380 nan 0.000 0.423 980 A N 1.679 124.415 122.820 -0.139 0.000 1.873 980 A HA -0.174 4.146 4.320 0.000 0.000 0.218 980 A C 2.191 179.625 177.584 -0.250 0.000 1.193 980 A CA 1.268 53.203 52.037 -0.171 0.000 0.629 980 A CB -1.022 17.882 19.000 -0.160 0.000 0.826 980 A HN 0.201 nan 8.150 nan 0.000 0.447 981 L N -0.775 120.172 121.223 -0.459 0.000 2.013 981 L HA -0.230 4.110 4.340 0.000 0.000 0.212 981 L C 2.863 179.589 176.870 -0.240 0.000 1.073 981 L CA 1.424 55.951 54.840 -0.522 0.000 0.753 981 L CB -1.051 40.359 42.059 -1.083 0.000 0.890 981 L HN 0.530 nan 8.230 nan 0.000 0.432 982 G N -0.738 108.013 108.800 -0.081 0.000 2.442 982 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 982 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 982 G C 1.683 176.580 174.900 -0.005 0.000 1.141 982 G CA 0.848 45.996 45.100 0.081 0.000 0.763 982 G HN 0.509 nan 8.290 nan 0.000 0.554 983 A N 0.238 123.024 122.820 -0.058 0.000 2.016 983 A HA 0.257 4.577 4.320 0.000 0.000 0.217 983 A C 2.313 179.825 177.584 -0.120 0.000 1.162 983 A CA 0.732 52.724 52.037 -0.075 0.000 0.662 983 A CB -0.174 18.779 19.000 -0.078 0.000 0.812 983 A HN 0.367 nan 8.150 nan 0.000 0.450 984 I N -0.370 120.114 120.570 -0.144 0.000 2.353 984 I HA -0.268 3.902 4.170 0.000 0.000 0.248 984 I C 2.650 178.674 176.117 -0.154 0.000 1.119 984 I CA 1.145 62.316 61.300 -0.213 0.000 1.417 984 I CB -0.304 37.599 38.000 -0.162 0.000 1.078 984 I HN 0.402 nan 8.210 nan 0.000 0.421 985 Q N 0.502 120.293 119.800 -0.016 0.000 2.079 985 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 985 Q C 1.703 177.728 176.000 0.041 0.000 0.974 985 Q CA 1.377 57.228 55.803 0.081 0.000 0.840 985 Q CB -0.183 28.609 28.738 0.090 0.000 0.898 985 Q HN 0.461 nan 8.270 nan 0.000 0.430 986 D N 0.445 120.840 120.400 -0.008 0.000 2.104 986 D HA -0.140 4.500 4.640 0.000 0.000 0.194 986 D C 1.944 178.221 176.300 -0.037 0.000 0.994 986 D CA 1.561 55.552 54.000 -0.014 0.000 0.830 986 D CB -0.627 40.157 40.800 -0.027 0.000 0.959 986 D HN 0.386 nan 8.370 nan 0.000 0.452 987 G N -0.284 108.446 108.800 -0.117 0.000 2.446 987 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 987 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 987 G C 1.609 176.436 174.900 -0.122 0.000 1.168 987 G CA 0.253 45.247 45.100 -0.177 0.000 0.771 987 G HN 0.275 nan 8.290 nan 0.000 0.551 988 F N 0.441 120.379 119.950 -0.021 0.000 2.259 988 F HA -0.005 4.522 4.527 0.000 0.000 0.298 988 F C 2.517 178.305 175.800 -0.020 0.000 1.088 988 F CA 0.590 58.576 58.000 -0.023 0.000 1.358 988 F CB 0.118 39.102 39.000 -0.027 0.000 1.040 988 F HN 0.076 nan 8.300 nan 0.000 0.505 989 D N 0.621 121.114 120.400 0.155 0.000 2.084 989 D HA -0.180 4.460 4.640 0.000 0.000 0.194 989 D C 2.302 178.638 176.300 0.059 0.000 0.990 989 D CA 1.445 55.496 54.000 0.085 0.000 0.826 989 D CB -0.195 40.637 40.800 0.053 0.000 0.971 989 D HN 0.208 nan 8.370 nan 0.000 0.453 990 A N -0.171 122.674 122.820 0.040 0.000 1.902 990 A HA -0.161 4.159 4.320 0.000 0.000 0.217 990 A C 2.407 180.013 177.584 0.036 0.000 1.181 990 A CA 2.357 54.408 52.037 0.023 0.000 0.623 990 A CB -0.972 18.028 19.000 0.001 0.000 0.818 990 A HN 0.297 nan 8.150 nan 0.000 0.443 991 T N 0.487 115.078 114.554 0.063 0.000 2.684 991 T HA -0.160 4.190 4.350 0.000 0.000 0.267 991 T C 1.956 176.693 174.700 0.061 0.000 1.036 991 T CA 1.625 63.772 62.100 0.078 0.000 1.148 991 T CB -0.437 68.526 68.868 0.158 0.000 0.863 991 T HN 0.492 nan 8.240 nan 0.000 0.436 992 N N 0.690 119.429 118.700 0.065 0.000 2.120 992 N HA -0.066 4.674 4.740 0.000 0.000 0.188 992 N C 2.096 177.619 175.510 0.021 0.000 1.024 992 N CA 1.273 54.342 53.050 0.031 0.000 0.852 992 N CB -0.528 37.973 38.487 0.023 0.000 1.003 992 N HN 0.324 nan 8.380 nan 0.000 0.424 993 S N -0.283 115.432 115.700 0.024 0.000 2.382 993 S HA -0.010 4.460 4.470 0.000 0.000 0.228 993 S C 1.927 176.535 174.600 0.014 0.000 1.027 993 S CA 1.264 59.473 58.200 0.016 0.000 0.991 993 S CB -0.266 62.943 63.200 0.014 0.000 0.823 993 S HN 0.378 nan 8.310 nan 0.000 0.469 994 A N 1.492 124.322 122.820 0.018 0.000 1.898 994 A HA 0.134 4.454 4.320 0.000 0.000 0.216 994 A C 2.207 179.800 177.584 0.015 0.000 1.181 994 A CA 1.276 53.322 52.037 0.016 0.000 0.620 994 A CB -0.745 18.266 19.000 0.018 0.000 0.819 994 A HN 0.582 nan 8.150 nan 0.000 0.442 995 L N -0.751 120.481 121.223 0.016 0.000 2.201 995 L HA -0.097 4.243 4.340 0.000 0.000 0.212 995 L C 2.737 179.613 176.870 0.010 0.000 1.105 995 L CA 0.873 55.721 54.840 0.013 0.000 0.775 995 L CB -0.720 41.344 42.059 0.010 0.000 0.913 995 L HN 0.507 nan 8.230 nan 0.000 0.440 996 G N 0.143 108.948 108.800 0.009 0.000 2.414 996 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 996 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 996 G C 1.678 176.583 174.900 0.008 0.000 1.188 996 G CA 0.311 45.415 45.100 0.007 0.000 0.783 996 G HN 0.255 nan 8.290 nan 0.000 0.537 997 K N 0.054 120.459 120.400 0.008 0.000 2.063 997 K HA -0.017 4.303 4.320 0.000 0.000 0.208 997 K C 2.466 179.071 176.600 0.008 0.000 1.048 997 K CA 1.119 57.410 56.287 0.007 0.000 0.928 997 K CB -0.307 32.197 32.500 0.007 0.000 0.713 997 K HN 0.347 nan 8.250 nan 0.000 0.442 998 I N 1.271 121.847 120.570 0.009 0.000 2.163 998 I HA -0.338 3.832 4.170 0.000 0.000 0.243 998 I C 2.897 179.019 176.117 0.010 0.000 1.085 998 I CA 1.440 62.746 61.300 0.009 0.000 1.347 998 I CB -0.414 37.593 38.000 0.011 0.000 1.044 998 I HN 0.295 nan 8.210 nan 0.000 0.408 999 Q N 0.474 120.280 119.800 0.010 0.000 2.124 999 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 999 Q C 2.315 178.321 176.000 0.009 0.000 0.977 999 Q CA 2.026 57.835 55.803 0.011 0.000 0.850 999 Q CB -0.045 28.700 28.738 0.012 0.000 0.901 999 Q HN 0.405 nan 8.270 nan 0.000 0.429 1000 S N -0.913 114.792 115.700 0.008 0.000 2.368 1000 S HA -0.098 4.372 4.470 0.000 0.000 0.224 1000 S C 1.813 176.417 174.600 0.006 0.000 1.029 1000 S CA 1.281 59.485 58.200 0.007 0.000 0.988 1000 S CB -0.076 63.128 63.200 0.006 0.000 0.838 1000 S HN 0.345 nan 8.310 nan 0.000 0.462 1001 V N 1.144 121.061 119.914 0.006 0.000 2.273 1001 V HA -0.040 4.080 4.120 0.000 0.000 0.242 1001 V C 2.463 178.561 176.094 0.006 0.000 1.035 1001 V CA 1.482 63.785 62.300 0.006 0.000 1.013 1001 V CB -0.799 31.027 31.823 0.006 0.000 0.652 1001 V HN 0.388 nan 8.190 nan 0.000 0.452 1002 V N 1.066 120.985 119.914 0.007 0.000 2.380 1002 V HA -0.342 3.778 4.120 0.000 0.000 0.251 1002 V C 2.045 178.143 176.094 0.007 0.000 1.063 1002 V CA 2.600 64.905 62.300 0.007 0.000 1.055 1002 V CB -1.122 30.706 31.823 0.009 0.000 0.657 1002 V HN 0.638 nan 8.190 nan 0.000 0.455 1003 N N -0.333 118.372 118.700 0.007 0.000 2.300 1003 N HA -0.013 4.727 4.740 0.000 0.000 0.179 1003 N C 1.927 177.441 175.510 0.006 0.000 1.016 1003 N CA 0.901 53.955 53.050 0.007 0.000 0.876 1003 N CB -0.158 38.333 38.487 0.007 0.000 0.979 1003 N HN 0.496 nan 8.380 nan 0.000 0.432 1004 A N 1.826 124.649 122.820 0.005 0.000 1.873 1004 A HA -0.121 4.199 4.320 0.000 0.000 0.215 1004 A C 1.861 179.448 177.584 0.004 0.000 1.186 1004 A CA 1.344 53.384 52.037 0.005 0.000 0.616 1004 A CB -0.366 18.636 19.000 0.004 0.000 0.823 1004 A HN 0.203 nan 8.150 nan 0.000 0.442 1005 N N 0.619 119.322 118.700 0.004 0.000 2.244 1005 N HA -0.039 4.701 4.740 0.000 0.000 0.183 1005 N C 1.781 177.293 175.510 0.004 0.000 1.016 1005 N CA 1.443 54.496 53.050 0.004 0.000 0.866 1005 N CB -0.604 37.886 38.487 0.004 0.000 0.980 1005 N HN 0.470 nan 8.380 nan 0.000 0.430 1006 A N 1.338 124.161 122.820 0.005 0.000 1.877 1006 A HA -0.145 4.175 4.320 0.000 0.000 0.216 1006 A C 2.067 179.653 177.584 0.004 0.000 1.186 1006 A CA 1.429 53.469 52.037 0.004 0.000 0.620 1006 A CB -0.556 18.447 19.000 0.005 0.000 0.822 1006 A HN 0.306 nan 8.150 nan 0.000 0.443 1007 E N -0.451 119.751 120.200 0.004 0.000 2.204 1007 E HA -0.044 4.306 4.350 0.000 0.000 0.194 1007 E C 2.250 178.852 176.600 0.003 0.000 0.989 1007 E CA 0.687 57.089 56.400 0.004 0.000 0.824 1007 E CB -0.224 29.478 29.700 0.004 0.000 0.756 1007 E HN 0.631 nan 8.360 nan 0.000 0.477 1008 A N 1.233 124.055 122.820 0.003 0.000 1.855 1008 A HA -0.154 4.166 4.320 0.000 0.000 0.215 1008 A C 2.121 179.707 177.584 0.003 0.000 1.191 1008 A CA 0.960 52.998 52.037 0.003 0.000 0.613 1008 A CB -0.534 18.468 19.000 0.003 0.000 0.829 1008 A HN 0.258 nan 8.150 nan 0.000 0.442 1009 L N 0.515 121.740 121.223 0.003 0.000 2.353 1009 L HA -0.110 4.230 4.340 0.000 0.000 0.220 1009 L C 1.745 178.616 176.870 0.002 0.000 1.133 1009 L CA 2.276 57.117 54.840 0.003 0.000 0.798 1009 L CB -0.829 41.231 42.059 0.003 0.000 0.922 1009 L HN 0.533 nan 8.230 nan 0.000 0.445 1010 N N -0.855 117.847 118.700 0.003 0.000 2.250 1010 N HA -0.156 4.584 4.740 0.000 0.000 0.181 1010 N C 1.636 177.148 175.510 0.002 0.000 1.017 1010 N CA 1.198 54.249 53.050 0.002 0.000 0.866 1010 N CB -0.130 38.359 38.487 0.003 0.000 0.985 1010 N HN 0.319 nan 8.380 nan 0.000 0.429 1011 N N 0.266 118.967 118.700 0.002 0.000 2.166 1011 N HA -0.127 4.613 4.740 0.000 0.000 0.186 1011 N C 1.494 177.006 175.510 0.002 0.000 1.019 1011 N CA 0.623 53.674 53.050 0.002 0.000 0.856 1011 N CB -0.231 38.257 38.487 0.002 0.000 0.993 1011 N HN 0.274 nan 8.380 nan 0.000 0.426 1012 L N 1.215 122.439 121.223 0.002 0.000 2.109 1012 L HA 0.039 4.379 4.340 0.000 0.000 0.207 1012 L C 2.038 178.909 176.870 0.002 0.000 1.086 1012 L CA 1.013 55.854 54.840 0.002 0.000 0.760 1012 L CB -0.311 41.749 42.059 0.002 0.000 0.910 1012 L HN 0.090 nan 8.230 nan 0.000 0.437 1013 L N -0.562 120.662 121.223 0.002 0.000 2.217 1013 L HA -0.091 4.249 4.340 0.000 0.000 0.211 1013 L C 1.180 178.051 176.870 0.001 0.000 1.107 1013 L CA 0.493 55.334 54.840 0.002 0.000 0.783 1013 L CB -0.459 41.601 42.059 0.002 0.000 0.919 1013 L HN 0.326 nan 8.230 nan 0.000 0.442 1014 N N 0.041 118.742 118.700 0.001 0.000 2.362 1014 N HA -0.017 4.723 4.740 0.000 0.000 0.211 1014 N C 0.887 176.398 175.510 0.001 0.000 1.170 1014 N CA 0.369 53.420 53.050 0.001 0.000 0.828 1014 N CB 0.585 39.073 38.487 0.001 0.000 1.034 1014 N HN 0.503 nan 8.380 nan 0.000 0.475 1015 Q N -0.332 119.469 119.800 0.001 0.000 2.214 1015 Q HA 0.172 4.512 4.340 0.000 0.000 0.229 1015 Q C 0.879 176.880 176.000 0.001 0.000 0.835 1015 Q CA 0.009 55.813 55.803 0.001 0.000 0.953 1015 Q CB 0.664 29.402 28.738 0.001 0.000 1.131 1015 Q HN 0.098 nan 8.270 nan 0.000 0.501 1016 L N -0.750 120.473 121.223 0.001 0.000 2.728 1016 L HA 0.377 4.717 4.340 0.000 0.000 0.238 1016 L C 0.293 177.163 176.870 0.001 0.000 1.143 1016 L CA 0.198 55.038 54.840 0.001 0.000 0.937 1016 L CB 0.850 42.910 42.059 0.001 0.000 1.225 1016 L HN -0.111 nan 8.230 nan 0.000 0.507 1230 D N 5.460 125.875 120.400 0.023 0.000 2.476 1230 D HA 0.328 4.968 4.640 0.000 0.000 0.251 1230 D C -0.453 175.871 176.300 0.041 0.000 1.291 1230 D CA -0.225 53.792 54.000 0.028 0.000 0.939 1230 D CB 1.336 42.152 40.800 0.028 0.000 1.221 1230 D HN 0.676 nan 8.370 nan 0.000 0.567 1231 L N 3.379 124.624 121.223 0.036 0.000 2.741 1231 L HA 0.060 4.400 4.340 0.000 0.000 0.237 1231 L C 2.283 179.175 176.870 0.036 0.000 1.178 1231 L CA 0.110 54.973 54.840 0.039 0.000 0.973 1231 L CB 0.090 42.161 42.059 0.021 0.000 1.255 1231 L HN 0.468 nan 8.230 nan 0.000 0.498 1232 T N -2.137 112.446 114.554 0.049 0.000 2.592 1232 T HA -0.387 3.963 4.350 0.000 0.000 0.267 1232 T C 1.768 176.499 174.700 0.052 0.000 1.060 1232 T CA 1.956 64.084 62.100 0.046 0.000 1.167 1232 T CB -0.729 68.175 68.868 0.060 0.000 0.863 1232 T HN 0.371 nan 8.240 nan 0.000 0.431 1233 Y N 2.943 123.237 120.300 -0.011 0.000 2.053 1233 Y HA -0.166 4.384 4.550 -0.000 0.000 0.277 1233 Y C 2.427 178.314 175.900 -0.022 0.000 1.159 1233 Y CA 2.178 60.269 58.100 -0.015 0.000 1.125 1233 Y CB -0.806 37.646 38.460 -0.013 0.000 0.969 1233 Y HN 0.276 nan 8.280 nan 0.000 0.492 1234 E N -0.080 119.970 120.200 -0.249 0.000 2.051 1234 E HA -0.218 4.132 4.350 0.000 0.000 0.192 1234 E C 2.364 178.814 176.600 -0.251 0.000 0.991 1234 E CA 2.073 58.281 56.400 -0.319 0.000 0.799 1234 E CB -0.432 29.219 29.700 -0.083 0.000 0.748 1234 E HN 0.556 nan 8.360 nan 0.000 0.449 1235 M N 0.425 119.943 119.600 -0.136 0.000 2.108 1235 M HA -0.157 4.323 4.480 0.000 0.000 0.261 1235 M C 1.672 177.893 176.300 -0.132 0.000 1.066 1235 M CA 1.094 56.333 55.300 -0.102 0.000 1.107 1235 M CB -0.354 32.217 32.600 -0.049 0.000 1.356 1235 M HN 0.088 nan 8.290 nan 0.000 0.406 1236 N N 0.149 118.761 118.700 -0.146 0.000 2.188 1236 N HA -0.136 4.604 4.740 0.000 0.000 0.184 1236 N C 1.745 177.141 175.510 -0.191 0.000 1.018 1236 N CA 1.120 54.091 53.050 -0.132 0.000 0.858 1236 N CB -0.343 38.092 38.487 -0.087 0.000 0.989 1236 N HN 0.200 nan 8.380 nan 0.000 0.426 1237 R N 1.297 121.602 120.500 -0.324 0.000 2.075 1237 R HA 0.129 4.469 4.340 0.000 0.000 0.232 1237 R C 2.128 178.261 176.300 -0.279 0.000 1.126 1237 R CA 0.800 56.697 56.100 -0.338 0.000 0.963 1237 R CB -0.543 29.433 30.300 -0.538 0.000 0.858 1237 R HN 0.223 nan 8.270 nan 0.000 0.435 1238 I N 0.344 120.745 120.570 -0.282 0.000 2.286 1238 I HA -0.302 3.868 4.170 0.000 0.000 0.248 1238 I C 2.144 178.133 176.117 -0.213 0.000 1.115 1238 I CA 1.412 62.527 61.300 -0.308 0.000 1.392 1238 I CB -0.316 37.550 38.000 -0.224 0.000 1.065 1238 I HN 0.296 nan 8.210 nan 0.000 0.418 1239 Q N 0.444 120.161 119.800 -0.137 0.000 2.124 1239 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 1239 Q C 1.702 177.655 176.000 -0.078 0.000 0.977 1239 Q CA 1.393 57.149 55.803 -0.079 0.000 0.850 1239 Q CB -0.116 28.588 28.738 -0.057 0.000 0.901 1239 Q HN 0.487 nan 8.270 nan 0.000 0.429 1240 D N 0.503 120.841 120.400 -0.103 0.000 2.144 1240 D HA -0.097 4.543 4.640 0.000 0.000 0.200 1240 D C 1.796 178.044 176.300 -0.087 0.000 0.978 1240 D CA 1.261 55.212 54.000 -0.081 0.000 0.833 1240 D CB -0.111 40.638 40.800 -0.085 0.000 0.961 1240 D HN 0.250 nan 8.370 nan 0.000 0.470 1241 A N 0.843 123.573 122.820 -0.150 0.000 1.898 1241 A HA -0.114 4.206 4.320 0.000 0.000 0.216 1241 A C 2.369 179.903 177.584 -0.084 0.000 1.181 1241 A CA 0.740 52.680 52.037 -0.162 0.000 0.620 1241 A CB -0.681 18.110 19.000 -0.348 0.000 0.819 1241 A HN 0.169 nan 8.150 nan 0.000 0.442 1242 I N -0.311 120.219 120.570 -0.068 0.000 2.208 1242 I HA -0.301 3.869 4.170 0.000 0.000 0.245 1242 I C 2.561 178.698 176.117 0.034 0.000 1.097 1242 I CA 1.958 63.277 61.300 0.032 0.000 1.363 1242 I CB -0.239 37.790 38.000 0.048 0.000 1.051 1242 I HN 0.437 nan 8.210 nan 0.000 0.413 1243 K N 1.610 122.016 120.400 0.010 0.000 2.002 1243 K HA -0.271 4.049 4.320 0.000 0.000 0.209 1243 K C 2.255 178.874 176.600 0.031 0.000 1.048 1243 K CA 1.779 58.079 56.287 0.022 0.000 0.930 1243 K CB -0.133 32.370 32.500 0.004 0.000 0.714 1243 K HN 0.093 nan 8.250 nan 0.000 0.438 1244 K N 0.657 121.065 120.400 0.012 0.000 2.103 1244 K HA -0.144 4.176 4.320 0.000 0.000 0.207 1244 K C 2.205 178.825 176.600 0.033 0.000 1.048 1244 K CA 1.405 57.704 56.287 0.019 0.000 0.930 1244 K CB -0.091 32.410 32.500 0.002 0.000 0.716 1244 K HN 0.188 nan 8.250 nan 0.000 0.444 1245 L N 0.989 122.228 121.223 0.026 0.000 2.017 1245 L HA -0.226 4.114 4.340 0.000 0.000 0.208 1245 L C 2.456 179.331 176.870 0.008 0.000 1.073 1245 L CA 1.173 56.010 54.840 -0.007 0.000 0.745 1245 L CB -0.639 41.420 42.059 -0.000 0.000 0.894 1245 L HN 0.326 nan 8.230 nan 0.000 0.432 1246 N N 0.602 119.373 118.700 0.119 0.000 2.192 1246 N HA -0.229 4.512 4.740 0.000 0.000 0.188 1246 N C 1.538 177.215 175.510 0.277 0.000 1.013 1246 N CA 1.463 54.685 53.050 0.287 0.000 0.863 1246 N CB 0.030 38.623 38.487 0.177 0.000 0.990 1246 N HN 0.405 nan 8.380 nan 0.000 0.430 1247 E N -1.026 119.262 120.200 0.146 0.000 2.511 1247 E HA 0.093 4.443 4.350 0.000 0.000 0.196 1247 E C 0.994 177.672 176.600 0.129 0.000 1.066 1247 E CA 0.131 56.605 56.400 0.123 0.000 0.871 1247 E CB 0.199 29.945 29.700 0.075 0.000 0.863 1247 E HN 0.240 nan 8.360 nan 0.000 0.520 1248 S N -0.210 115.556 115.700 0.111 0.000 2.535 1248 S HA 0.065 4.535 4.470 0.000 0.000 0.214 1248 S C 0.028 174.730 174.600 0.168 0.000 0.980 1248 S CA -0.271 58.001 58.200 0.121 0.000 0.907 1248 S CB 0.052 63.315 63.200 0.104 0.000 0.790 1248 S HN 0.226 nan 8.310 nan 0.000 0.510 1249 Y N 1.741 122.097 120.300 0.093 0.000 2.805 1249 Y HA 0.052 4.603 4.550 0.000 0.000 0.337 1249 Y C 0.591 176.576 175.900 0.142 0.000 1.252 1249 Y CA 0.226 58.379 58.100 0.088 0.000 1.515 1249 Y CB 0.032 38.506 38.460 0.023 0.000 1.305 1249 Y HN 0.105 nan 8.280 nan 0.000 0.600 1250 I N 3.554 124.319 120.570 0.325 0.000 2.353 1250 I HA 0.104 4.274 4.170 0.000 0.000 0.293 1250 I C 0.101 176.321 176.117 0.172 0.000 0.992 1250 I CA -0.713 60.718 61.300 0.220 0.000 1.268 1250 I CB 0.860 38.977 38.000 0.195 0.000 1.387 1250 I HN 0.566 nan 8.210 nan 0.000 0.478 1251 N N 6.762 125.531 118.700 0.116 0.000 2.415 1251 N HA 0.162 4.902 4.740 0.000 0.000 0.250 1251 N C 0.884 176.434 175.510 0.066 0.000 1.127 1251 N CA 0.015 53.113 53.050 0.080 0.000 0.945 1251 N CB 0.863 39.384 38.487 0.056 0.000 1.196 1251 N HN 0.626 nan 8.380 nan 0.000 0.499 1252 L N 3.475 124.737 121.223 0.066 0.000 2.081 1252 L HA -0.245 4.095 4.340 0.000 0.000 0.212 1252 L C 2.089 178.981 176.870 0.036 0.000 1.080 1252 L CA 1.353 56.224 54.840 0.053 0.000 0.754 1252 L CB -0.414 41.676 42.059 0.051 0.000 0.893 1252 L HN 0.585 nan 8.230 nan 0.000 0.433 1253 K N 0.100 120.517 120.400 0.030 0.000 2.515 1253 K HA -0.011 4.309 4.320 0.000 0.000 0.196 1253 K C 0.601 177.213 176.600 0.021 0.000 1.038 1253 K CA 0.514 56.814 56.287 0.021 0.000 0.967 1253 K CB -0.001 32.509 32.500 0.016 0.000 0.780 1253 K HN 0.398 nan 8.250 nan 0.000 0.483 1254 E N 0.000 120.215 120.200 0.026 0.000 2.725 1254 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1254 E CA 0.000 56.413 56.400 0.022 0.000 0.976 1254 E CB 0.000 29.716 29.700 0.027 0.000 0.812 1254 E HN 0.000 nan 8.360 nan 0.000 0.440