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_A DATA FIRST_RESID 969 DATA SEQUENCE NQKMIASAFN NALGAIQDGF DATNSALGKI QSVVNANAEA LNNLLNQLSL 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 XXXXXLNVTL LDLTYEMNRI QDAIKKLNES YINLKE 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 969 N HA 0.000 nan 4.740 nan 0.000 0.220 969 N C 0.000 175.509 175.510 -0.002 0.000 1.280 969 N CA 0.000 53.051 53.050 0.001 0.000 0.885 969 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 970 Q N 0.498 120.296 119.800 -0.003 0.000 2.396 970 Q HA 0.214 4.554 4.340 0.000 0.000 0.209 970 Q C 1.093 177.094 176.000 0.002 0.000 0.906 970 Q CA 0.684 56.482 55.803 -0.008 0.000 0.927 970 Q CB 0.466 29.197 28.738 -0.012 0.000 1.069 970 Q HN 0.031 nan 8.270 nan 0.000 0.523 971 K N 0.931 121.338 120.400 0.010 0.000 2.031 971 K HA -0.016 4.304 4.320 0.000 0.000 0.205 971 K C 1.816 178.433 176.600 0.030 0.000 1.049 971 K CA 1.052 57.352 56.287 0.021 0.000 0.939 971 K CB -0.126 32.386 32.500 0.020 0.000 0.717 971 K HN 0.116 nan 8.250 nan 0.000 0.438 972 M N 0.398 120.012 119.600 0.023 0.000 2.108 972 M HA -0.164 4.316 4.480 0.000 0.000 0.261 972 M C 1.789 178.110 176.300 0.036 0.000 1.066 972 M CA 1.716 57.033 55.300 0.027 0.000 1.107 972 M CB -0.141 32.470 32.600 0.019 0.000 1.356 972 M HN 0.108 nan 8.290 nan 0.000 0.406 973 I N 0.107 120.693 120.570 0.026 0.000 2.133 973 I HA -0.242 3.928 4.170 0.000 0.000 0.238 973 I C 2.663 178.817 176.117 0.061 0.000 1.074 973 I CA 1.264 62.581 61.300 0.027 0.000 1.342 973 I CB -0.978 37.016 38.000 -0.010 0.000 1.053 973 I HN 0.309 nan 8.210 nan 0.000 0.404 974 A N 0.215 123.061 122.820 0.044 0.000 1.948 974 A HA -0.294 4.026 4.320 0.000 0.000 0.220 974 A C 2.522 180.202 177.584 0.161 0.000 1.177 974 A CA 2.559 54.651 52.037 0.091 0.000 0.636 974 A CB -0.895 18.140 19.000 0.058 0.000 0.815 974 A HN 0.456 nan 8.150 nan 0.000 0.449 975 S N -0.696 115.068 115.700 0.108 0.000 2.368 975 S HA 0.038 4.508 4.470 0.000 0.000 0.224 975 S C 2.107 176.766 174.600 0.098 0.000 1.029 975 S CA 1.428 59.687 58.200 0.098 0.000 0.988 975 S CB -0.432 62.807 63.200 0.065 0.000 0.838 975 S HN 0.847 nan 8.310 nan 0.000 0.462 976 A N 0.120 122.998 122.820 0.098 0.000 2.014 976 A HA 0.118 4.438 4.320 0.000 0.000 0.218 976 A C 1.869 179.521 177.584 0.113 0.000 1.163 976 A CA 1.082 53.169 52.037 0.084 0.000 0.652 976 A CB -0.794 18.249 19.000 0.071 0.000 0.808 976 A HN 0.669 nan 8.150 nan 0.000 0.449 977 F N 1.422 121.362 119.950 -0.018 0.000 2.074 977 F HA -0.115 4.412 4.527 0.000 0.000 0.293 977 F C 1.972 177.730 175.800 -0.070 0.000 1.116 977 F CA 1.845 59.819 58.000 -0.045 0.000 1.212 977 F CB -0.406 38.566 39.000 -0.045 0.000 0.998 977 F HN 0.184 nan 8.300 nan 0.000 0.471 978 N N 1.151 119.860 118.700 0.014 0.000 2.037 978 N HA -0.302 4.438 4.740 0.000 0.000 0.196 978 N C 1.856 177.316 175.510 -0.084 0.000 1.034 978 N CA 1.616 54.611 53.050 -0.093 0.000 0.861 978 N CB -1.237 37.366 38.487 0.193 0.000 1.039 978 N HN 0.488 nan 8.380 nan 0.000 0.427 979 N N 0.756 119.455 118.700 -0.003 0.000 2.061 979 N HA -0.185 4.555 4.740 0.000 0.000 0.193 979 N C 1.500 176.968 175.510 -0.071 0.000 1.030 979 N CA 1.688 54.737 53.050 -0.002 0.000 0.856 979 N CB -0.083 38.411 38.487 0.011 0.000 1.023 979 N HN 0.260 nan 8.380 nan 0.000 0.424 980 A N 1.599 124.338 122.820 -0.134 0.000 1.902 980 A HA -0.076 4.244 4.320 0.000 0.000 0.217 980 A C 2.476 179.897 177.584 -0.272 0.000 1.181 980 A CA 0.932 52.861 52.037 -0.179 0.000 0.623 980 A CB -0.727 18.170 19.000 -0.171 0.000 0.818 980 A HN 0.356 nan 8.150 nan 0.000 0.443 981 L N -0.730 120.202 121.223 -0.484 0.000 2.083 981 L HA -0.142 4.198 4.340 0.000 0.000 0.209 981 L C 2.807 179.542 176.870 -0.226 0.000 1.083 981 L CA 1.051 55.569 54.840 -0.537 0.000 0.752 981 L CB -0.861 40.553 42.059 -1.074 0.000 0.899 981 L HN 0.505 nan 8.230 nan 0.000 0.433 982 G N -0.358 108.399 108.800 -0.073 0.000 2.418 982 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 982 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 982 G C 1.761 176.662 174.900 0.003 0.000 1.158 982 G CA 0.790 45.938 45.100 0.080 0.000 0.771 982 G HN 0.466 nan 8.290 nan 0.000 0.545 983 A N 0.472 123.263 122.820 -0.047 0.000 1.929 983 A HA 0.168 4.489 4.320 0.000 0.000 0.216 983 A C 2.377 179.901 177.584 -0.101 0.000 1.176 983 A CA 0.967 52.965 52.037 -0.064 0.000 0.628 983 A CB -0.260 18.697 19.000 -0.071 0.000 0.816 983 A HN 0.370 nan 8.150 nan 0.000 0.444 984 I N -0.296 120.200 120.570 -0.123 0.000 2.179 984 I HA -0.328 3.842 4.170 0.000 0.000 0.242 984 I C 2.796 178.854 176.117 -0.100 0.000 1.088 984 I CA 1.582 62.780 61.300 -0.170 0.000 1.357 984 I CB -0.503 37.425 38.000 -0.120 0.000 1.051 984 I HN 0.438 nan 8.210 nan 0.000 0.409 985 Q N 0.470 120.281 119.800 0.019 0.000 2.061 985 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 985 Q C 1.853 177.888 176.000 0.058 0.000 0.984 985 Q CA 1.773 57.638 55.803 0.104 0.000 0.846 985 Q CB -0.313 28.485 28.738 0.100 0.000 0.902 985 Q HN 0.451 nan 8.270 nan 0.000 0.421 986 D N 0.114 120.519 120.400 0.008 0.000 2.133 986 D HA -0.140 4.500 4.640 0.000 0.000 0.195 986 D C 1.904 178.181 176.300 -0.037 0.000 0.997 986 D CA 1.534 55.529 54.000 -0.008 0.000 0.840 986 D CB -0.554 40.233 40.800 -0.022 0.000 0.947 986 D HN 0.412 nan 8.370 nan 0.000 0.452 987 G N -0.774 107.959 108.800 -0.112 0.000 2.402 987 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 987 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 987 G C 1.552 176.354 174.900 -0.162 0.000 1.162 987 G CA 0.028 45.013 45.100 -0.192 0.000 0.777 987 G HN 0.273 nan 8.290 nan 0.000 0.539 988 F N 0.833 120.772 119.950 -0.019 0.000 2.325 988 F HA 0.021 4.548 4.527 0.000 0.000 0.299 988 F C 2.367 178.158 175.800 -0.016 0.000 1.090 988 F CA 0.938 58.926 58.000 -0.019 0.000 1.392 988 F CB 0.155 39.140 39.000 -0.024 0.000 1.053 988 F HN 0.225 nan 8.300 nan 0.000 0.521 989 D N 0.410 120.896 120.400 0.144 0.000 2.149 989 D HA -0.147 4.493 4.640 0.000 0.000 0.201 989 D C 2.155 178.488 176.300 0.056 0.000 0.972 989 D CA 1.264 55.314 54.000 0.084 0.000 0.835 989 D CB -0.078 40.755 40.800 0.054 0.000 0.966 989 D HN 0.121 nan 8.370 nan 0.000 0.476 990 A N -0.293 122.550 122.820 0.037 0.000 1.877 990 A HA -0.129 4.191 4.320 0.000 0.000 0.216 990 A C 2.396 180.000 177.584 0.033 0.000 1.186 990 A CA 2.174 54.223 52.037 0.019 0.000 0.620 990 A CB -1.198 17.799 19.000 -0.005 0.000 0.822 990 A HN 0.325 nan 8.150 nan 0.000 0.443 991 T N 0.102 114.688 114.554 0.054 0.000 2.684 991 T HA -0.187 4.163 4.350 0.000 0.000 0.267 991 T C 1.864 176.605 174.700 0.069 0.000 1.036 991 T CA 1.718 63.863 62.100 0.075 0.000 1.148 991 T CB -0.515 68.444 68.868 0.151 0.000 0.863 991 T HN 0.647 nan 8.240 nan 0.000 0.436 992 N N 0.372 119.118 118.700 0.076 0.000 2.142 992 N HA -0.118 4.622 4.740 0.000 0.000 0.186 992 N C 2.159 177.688 175.510 0.031 0.000 1.023 992 N CA 1.354 54.432 53.050 0.046 0.000 0.852 992 N CB 0.001 38.511 38.487 0.038 0.000 0.998 992 N HN 0.439 nan 8.380 nan 0.000 0.424 993 S N 0.500 116.218 115.700 0.030 0.000 2.399 993 S HA -0.038 4.433 4.470 0.000 0.000 0.231 993 S C 2.077 176.688 174.600 0.019 0.000 1.022 993 S CA 0.853 59.065 58.200 0.020 0.000 0.983 993 S CB -0.277 62.933 63.200 0.017 0.000 0.803 993 S HN 0.361 nan 8.310 nan 0.000 0.480 994 A N 2.247 125.080 122.820 0.022 0.000 1.898 994 A HA 0.168 4.488 4.320 0.000 0.000 0.216 994 A C 2.291 179.887 177.584 0.020 0.000 1.181 994 A CA 1.238 53.286 52.037 0.019 0.000 0.620 994 A CB -0.823 18.189 19.000 0.019 0.000 0.819 994 A HN 0.521 nan 8.150 nan 0.000 0.442 995 L N -0.653 120.585 121.223 0.025 0.000 2.046 995 L HA -0.149 4.191 4.340 0.000 0.000 0.208 995 L C 2.855 179.736 176.870 0.019 0.000 1.077 995 L CA 1.132 55.986 54.840 0.024 0.000 0.747 995 L CB -1.067 41.008 42.059 0.026 0.000 0.896 995 L HN 0.498 nan 8.230 nan 0.000 0.432 996 G N 0.299 109.110 108.800 0.017 0.000 2.491 996 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 996 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 996 G C 1.697 176.604 174.900 0.013 0.000 1.180 996 G CA 0.764 45.873 45.100 0.014 0.000 0.774 996 G HN 0.306 nan 8.290 nan 0.000 0.562 997 K N -0.124 120.284 120.400 0.012 0.000 2.026 997 K HA 0.005 4.325 4.320 0.000 0.000 0.208 997 K C 2.522 179.129 176.600 0.011 0.000 1.048 997 K CA 1.125 57.418 56.287 0.010 0.000 0.929 997 K CB -0.272 32.234 32.500 0.010 0.000 0.713 997 K HN 0.356 nan 8.250 nan 0.000 0.439 998 I N 1.214 121.792 120.570 0.013 0.000 2.226 998 I HA -0.316 3.854 4.170 0.000 0.000 0.245 998 I C 2.849 178.974 176.117 0.013 0.000 1.100 998 I CA 1.290 62.597 61.300 0.013 0.000 1.374 998 I CB -0.287 37.722 38.000 0.015 0.000 1.057 998 I HN 0.264 nan 8.210 nan 0.000 0.413 999 Q N 0.411 120.219 119.800 0.015 0.000 2.084 999 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 999 Q C 2.335 178.342 176.000 0.012 0.000 0.978 999 Q CA 2.273 58.085 55.803 0.015 0.000 0.844 999 Q CB -0.078 28.670 28.738 0.017 0.000 0.898 999 Q HN 0.442 nan 8.270 nan 0.000 0.426 1000 S N -0.827 114.880 115.700 0.011 0.000 2.343 1000 S HA -0.130 4.340 4.470 0.000 0.000 0.219 1000 S C 1.962 176.567 174.600 0.008 0.000 1.033 1000 S CA 1.458 59.663 58.200 0.009 0.000 1.014 1000 S CB -0.458 62.747 63.200 0.008 0.000 0.915 1000 S HN 0.352 nan 8.310 nan 0.000 0.435 1001 V N 1.703 121.622 119.914 0.008 0.000 2.255 1001 V HA -0.151 3.969 4.120 0.000 0.000 0.247 1001 V C 2.583 178.681 176.094 0.007 0.000 1.051 1001 V CA 1.989 64.293 62.300 0.007 0.000 1.018 1001 V CB -0.850 30.977 31.823 0.007 0.000 0.641 1001 V HN 0.456 nan 8.190 nan 0.000 0.445 1002 V N 0.728 120.647 119.914 0.008 0.000 2.282 1002 V HA -0.289 3.831 4.120 0.000 0.000 0.249 1002 V C 2.321 178.420 176.094 0.007 0.000 1.057 1002 V CA 2.397 64.701 62.300 0.008 0.000 1.032 1002 V CB -0.909 30.919 31.823 0.009 0.000 0.645 1002 V HN 0.582 nan 8.190 nan 0.000 0.447 1003 N N 0.397 119.101 118.700 0.008 0.000 2.142 1003 N HA -0.071 4.669 4.740 0.000 0.000 0.186 1003 N C 1.872 177.385 175.510 0.006 0.000 1.023 1003 N CA 1.594 54.649 53.050 0.007 0.000 0.852 1003 N CB -0.620 37.871 38.487 0.008 0.000 0.998 1003 N HN 0.484 nan 8.380 nan 0.000 0.424 1004 A N 1.404 124.227 122.820 0.006 0.000 1.902 1004 A HA -0.120 4.200 4.320 0.000 0.000 0.217 1004 A C 1.925 179.512 177.584 0.004 0.000 1.181 1004 A CA 1.402 53.442 52.037 0.005 0.000 0.623 1004 A CB -0.416 18.587 19.000 0.005 0.000 0.818 1004 A HN 0.233 nan 8.150 nan 0.000 0.443 1005 N N 0.248 118.951 118.700 0.005 0.000 2.331 1005 N HA 0.006 4.746 4.740 0.000 0.000 0.180 1005 N C 1.750 177.263 175.510 0.004 0.000 1.019 1005 N CA 1.245 54.297 53.050 0.004 0.000 0.881 1005 N CB -0.474 38.016 38.487 0.004 0.000 0.972 1005 N HN 0.479 nan 8.380 nan 0.000 0.435 1006 A N 1.470 124.293 122.820 0.004 0.000 1.898 1006 A HA -0.090 4.230 4.320 0.000 0.000 0.216 1006 A C 2.064 179.650 177.584 0.003 0.000 1.181 1006 A CA 1.050 53.089 52.037 0.004 0.000 0.620 1006 A CB -0.191 18.812 19.000 0.005 0.000 0.819 1006 A HN 0.074 nan 8.150 nan 0.000 0.442 1007 E N 0.136 120.338 120.200 0.004 0.000 2.051 1007 E HA -0.140 4.210 4.350 0.000 0.000 0.192 1007 E C 2.396 178.997 176.600 0.003 0.000 0.991 1007 E CA 1.220 57.622 56.400 0.003 0.000 0.799 1007 E CB -0.735 28.967 29.700 0.003 0.000 0.748 1007 E HN 0.542 nan 8.360 nan 0.000 0.449 1008 A N 1.477 124.298 122.820 0.003 0.000 1.903 1008 A HA -0.218 4.102 4.320 0.000 0.000 0.219 1008 A C 2.273 179.859 177.584 0.002 0.000 1.191 1008 A CA 1.775 53.813 52.037 0.003 0.000 0.638 1008 A CB -0.700 18.302 19.000 0.003 0.000 0.823 1008 A HN 0.260 nan 8.150 nan 0.000 0.451 1009 L N 0.533 121.757 121.223 0.002 0.000 2.072 1009 L HA -0.106 4.234 4.340 0.000 0.000 0.205 1009 L C 2.038 178.909 176.870 0.002 0.000 1.079 1009 L CA 2.397 57.238 54.840 0.002 0.000 0.752 1009 L CB -0.781 41.279 42.059 0.002 0.000 0.906 1009 L HN 0.565 nan 8.230 nan 0.000 0.436 1010 N N -0.584 118.117 118.700 0.002 0.000 2.309 1010 N HA -0.192 4.548 4.740 0.000 0.000 0.182 1010 N C 1.334 176.845 175.510 0.002 0.000 1.018 1010 N CA 1.131 54.182 53.050 0.002 0.000 0.876 1010 N CB 0.006 38.494 38.487 0.002 0.000 0.972 1010 N HN 0.441 nan 8.380 nan 0.000 0.434 1011 N N 0.948 119.649 118.700 0.002 0.000 2.142 1011 N HA -0.108 4.632 4.740 0.000 0.000 0.186 1011 N C 1.623 177.133 175.510 0.001 0.000 1.023 1011 N CA 0.492 53.542 53.050 0.002 0.000 0.852 1011 N CB -0.401 38.087 38.487 0.002 0.000 0.998 1011 N HN 0.194 nan 8.380 nan 0.000 0.424 1012 L N 0.651 121.875 121.223 0.001 0.000 2.046 1012 L HA 0.032 4.372 4.340 0.000 0.000 0.208 1012 L C 1.631 178.501 176.870 0.001 0.000 1.077 1012 L CA 1.398 56.238 54.840 0.001 0.000 0.747 1012 L CB -0.601 41.459 42.059 0.001 0.000 0.896 1012 L HN 0.165 nan 8.230 nan 0.000 0.432 1013 L N -0.263 120.961 121.223 0.001 0.000 2.131 1013 L HA -0.188 4.152 4.340 0.000 0.000 0.210 1013 L C 2.251 179.122 176.870 0.001 0.000 1.092 1013 L CA 0.881 55.721 54.840 0.001 0.000 0.759 1013 L CB -0.715 41.345 42.059 0.001 0.000 0.903 1013 L HN 0.384 nan 8.230 nan 0.000 0.435 1014 N N -0.229 118.472 118.700 0.001 0.000 2.109 1014 N HA -0.159 4.581 4.740 0.000 0.000 0.188 1014 N C 1.856 177.366 175.510 0.001 0.000 1.034 1014 N CA 1.121 54.171 53.050 0.001 0.000 0.846 1014 N CB -0.254 38.233 38.487 0.001 0.000 1.010 1014 N HN 0.375 nan 8.380 nan 0.000 0.425 1015 Q N 0.449 120.250 119.800 0.001 0.000 2.084 1015 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 1015 Q C 2.012 178.012 176.000 0.001 0.000 0.978 1015 Q CA 0.799 56.603 55.803 0.001 0.000 0.844 1015 Q CB -0.175 28.564 28.738 0.001 0.000 0.898 1015 Q HN 0.373 nan 8.270 nan 0.000 0.426 1016 L N 0.595 121.819 121.223 0.001 0.000 2.353 1016 L HA -0.146 4.194 4.340 0.000 0.000 0.220 1016 L C 2.436 179.306 176.870 0.001 0.000 1.133 1016 L CA 1.138 55.979 54.840 0.001 0.000 0.798 1016 L CB -0.439 41.621 42.059 0.001 0.000 0.922 1016 L HN 0.294 nan 8.230 nan 0.000 0.445 1017 S N -0.794 114.906 115.700 0.001 0.000 2.510 1017 S HA 0.035 4.505 4.470 0.000 0.000 0.230 1017 S C 0.921 175.521 174.600 0.000 0.000 1.066 1017 S CA -0.410 57.791 58.200 0.001 0.000 0.941 1017 S CB -0.254 62.947 63.200 0.000 0.000 0.829 1017 S HN 0.106 nan 8.310 nan 0.000 0.530 1225 N N -1.432 117.268 118.700 0.001 0.000 2.402 1225 N HA 0.836 5.576 4.740 0.000 0.000 0.294 1225 N C -1.065 174.446 175.510 0.001 0.000 1.203 1225 N CA -0.527 52.523 53.050 0.001 0.000 0.838 1225 N CB 2.443 40.930 38.487 0.000 0.000 1.306 1225 N HN -0.078 nan 8.380 nan 0.000 0.510 1226 V N 0.121 120.036 119.914 0.001 0.000 2.667 1226 V HA 0.608 4.728 4.120 0.000 0.000 0.308 1226 V C -0.244 175.851 176.094 0.002 0.000 1.048 1226 V CA -0.534 61.768 62.300 0.002 0.000 0.928 1226 V CB 1.822 33.646 31.823 0.002 0.000 1.004 1226 V HN 0.675 nan 8.190 nan 0.000 0.444 1227 T N 4.541 119.097 114.554 0.003 0.000 2.908 1227 T HA 0.714 5.064 4.350 0.000 0.000 0.290 1227 T C -0.559 174.143 174.700 0.004 0.000 1.034 1227 T CA -0.482 61.620 62.100 0.003 0.000 1.010 1227 T CB 1.587 70.456 68.868 0.003 0.000 1.068 1227 T HN 0.356 nan 8.240 nan 0.000 0.481 1228 L N 1.745 122.970 121.223 0.005 0.000 2.334 1228 L HA 0.601 4.941 4.340 0.000 0.000 0.270 1228 L C -0.420 176.455 176.870 0.008 0.000 1.018 1228 L CA -1.137 53.707 54.840 0.006 0.000 0.811 1228 L CB 1.375 43.438 42.059 0.006 0.000 1.271 1228 L HN 0.357 nan 8.230 nan 0.000 0.443 1229 L N 1.273 122.502 121.223 0.010 0.000 2.357 1229 L HA 0.365 4.705 4.340 0.000 0.000 0.273 1229 L C -0.808 176.072 176.870 0.017 0.000 1.080 1229 L CA -0.090 54.758 54.840 0.014 0.000 0.803 1229 L CB 1.432 43.500 42.059 0.016 0.000 1.174 1229 L HN 0.532 nan 8.230 nan 0.000 0.443 1230 D N 3.326 123.739 120.400 0.021 0.000 2.402 1230 D HA 0.263 4.903 4.640 0.000 0.000 0.252 1230 D C -0.267 176.059 176.300 0.043 0.000 1.294 1230 D CA -0.262 53.755 54.000 0.028 0.000 0.948 1230 D CB 1.097 41.911 40.800 0.022 0.000 1.202 1230 D HN 0.307 nan 8.370 nan 0.000 0.561 1231 L N 2.800 124.051 121.223 0.045 0.000 2.965 1231 L HA 0.174 4.514 4.340 0.000 0.000 0.254 1231 L C 1.734 178.641 176.870 0.061 0.000 1.220 1231 L CA -0.111 54.764 54.840 0.057 0.000 1.023 1231 L CB 0.344 42.427 42.059 0.040 0.000 1.355 1231 L HN 0.259 nan 8.230 nan 0.000 0.545 1232 T N -0.563 114.031 114.554 0.068 0.000 2.684 1232 T HA -0.263 4.087 4.350 0.000 0.000 0.267 1232 T C 1.673 176.423 174.700 0.083 0.000 1.036 1232 T CA 1.771 63.908 62.100 0.061 0.000 1.148 1232 T CB -0.270 68.634 68.868 0.060 0.000 0.863 1232 T HN 0.377 nan 8.240 nan 0.000 0.436 1233 Y N 2.320 122.615 120.300 -0.008 0.000 2.053 1233 Y HA -0.252 4.298 4.550 0.000 0.000 0.277 1233 Y C 2.326 178.215 175.900 -0.018 0.000 1.159 1233 Y CA 1.913 60.006 58.100 -0.012 0.000 1.125 1233 Y CB -0.480 37.973 38.460 -0.011 0.000 0.969 1233 Y HN 0.175 nan 8.280 nan 0.000 0.492 1234 E N -0.077 120.123 120.200 -0.000 0.000 2.058 1234 E HA -0.238 4.112 4.350 0.000 0.000 0.194 1234 E C 2.296 178.825 176.600 -0.118 0.000 0.997 1234 E CA 2.135 58.475 56.400 -0.100 0.000 0.801 1234 E CB -0.432 29.280 29.700 0.020 0.000 0.746 1234 E HN 0.572 nan 8.360 nan 0.000 0.450 1235 M N -0.005 119.562 119.600 -0.055 0.000 2.213 1235 M HA -0.137 4.343 4.480 0.000 0.000 0.263 1235 M C 1.748 177.997 176.300 -0.086 0.000 1.062 1235 M CA 1.192 56.462 55.300 -0.050 0.000 1.105 1235 M CB -0.289 32.302 32.600 -0.015 0.000 1.385 1235 M HN 0.079 nan 8.290 nan 0.000 0.417 1236 N N -0.012 118.624 118.700 -0.107 0.000 2.188 1236 N HA -0.080 4.660 4.740 0.000 0.000 0.184 1236 N C 1.702 177.098 175.510 -0.190 0.000 1.018 1236 N CA 0.980 53.956 53.050 -0.124 0.000 0.858 1236 N CB 0.088 38.514 38.487 -0.103 0.000 0.989 1236 N HN 0.218 nan 8.380 nan 0.000 0.426 1237 R N 0.412 120.731 120.500 -0.301 0.000 2.075 1237 R HA -0.024 4.317 4.340 0.000 0.000 0.232 1237 R C 2.039 178.183 176.300 -0.260 0.000 1.126 1237 R CA 0.931 56.840 56.100 -0.319 0.000 0.963 1237 R CB -0.586 29.459 30.300 -0.425 0.000 0.858 1237 R HN 0.348 nan 8.270 nan 0.000 0.435 1238 I N 1.065 121.489 120.570 -0.243 0.000 2.286 1238 I HA -0.265 3.905 4.170 0.000 0.000 0.248 1238 I C 2.652 178.654 176.117 -0.192 0.000 1.115 1238 I CA 1.117 62.254 61.300 -0.271 0.000 1.392 1238 I CB -0.249 37.650 38.000 -0.168 0.000 1.065 1238 I HN 0.110 nan 8.210 nan 0.000 0.418 1239 Q N 1.162 120.886 119.800 -0.126 0.000 2.119 1239 Q HA -0.201 4.139 4.340 0.000 0.000 0.201 1239 Q C 1.619 177.569 176.000 -0.084 0.000 0.972 1239 Q CA 1.750 57.507 55.803 -0.078 0.000 0.847 1239 Q CB -0.195 28.510 28.738 -0.054 0.000 0.903 1239 Q HN 0.403 nan 8.270 nan 0.000 0.433 1240 D N -0.279 120.054 120.400 -0.112 0.000 2.117 1240 D HA -0.095 4.545 4.640 0.000 0.000 0.198 1240 D C 1.603 177.841 176.300 -0.104 0.000 0.982 1240 D CA 1.512 55.454 54.000 -0.096 0.000 0.828 1240 D CB -0.386 40.349 40.800 -0.109 0.000 0.967 1240 D HN 0.373 nan 8.370 nan 0.000 0.464 1241 A N 0.829 123.548 122.820 -0.168 0.000 1.902 1241 A HA -0.150 4.170 4.320 0.000 0.000 0.217 1241 A C 2.372 179.889 177.584 -0.111 0.000 1.181 1241 A CA 0.944 52.867 52.037 -0.191 0.000 0.623 1241 A CB -0.775 17.988 19.000 -0.395 0.000 0.818 1241 A HN 0.210 nan 8.150 nan 0.000 0.443 1242 I N -0.611 119.907 120.570 -0.087 0.000 2.264 1242 I HA -0.244 3.926 4.170 0.000 0.000 0.248 1242 I C 2.060 178.192 176.117 0.026 0.000 1.111 1242 I CA 1.227 62.535 61.300 0.014 0.000 1.382 1242 I CB -0.178 37.845 38.000 0.037 0.000 1.060 1242 I HN 0.141 nan 8.210 nan 0.000 0.418 1243 K N 0.740 121.141 120.400 0.002 0.000 2.228 1243 K HA -0.094 4.227 4.320 0.000 0.000 0.202 1243 K C 1.899 178.513 176.600 0.024 0.000 1.051 1243 K CA 0.917 57.215 56.287 0.018 0.000 0.960 1243 K CB -0.340 32.161 32.500 0.002 0.000 0.743 1243 K HN 0.270 nan 8.250 nan 0.000 0.458 1244 K N 1.057 121.458 120.400 0.002 0.000 2.025 1244 K HA 0.016 4.336 4.320 0.000 0.000 0.207 1244 K C 2.084 178.699 176.600 0.025 0.000 1.049 1244 K CA 0.699 56.991 56.287 0.008 0.000 0.933 1244 K CB -0.065 32.425 32.500 -0.016 0.000 0.714 1244 K HN -0.044 nan 8.250 nan 0.000 0.438 1245 L N 1.008 122.240 121.223 0.016 0.000 2.043 1245 L HA -0.250 4.090 4.340 0.000 0.000 0.212 1245 L C 2.230 179.114 176.870 0.022 0.000 1.075 1245 L CA 1.550 56.385 54.840 -0.009 0.000 0.752 1245 L CB -0.647 41.404 42.059 -0.013 0.000 0.891 1245 L HN 0.399 nan 8.230 nan 0.000 0.432 1246 N N -0.248 118.530 118.700 0.130 0.000 2.192 1246 N HA -0.232 4.508 4.740 0.000 0.000 0.188 1246 N C 1.590 177.271 175.510 0.285 0.000 1.013 1246 N CA 1.234 54.460 53.050 0.294 0.000 0.863 1246 N CB 0.062 38.652 38.487 0.173 0.000 0.990 1246 N HN 0.479 nan 8.380 nan 0.000 0.430 1247 E N -0.185 120.103 120.200 0.148 0.000 2.208 1247 E HA -0.043 4.307 4.350 0.000 0.000 0.193 1247 E C 1.556 178.239 176.600 0.138 0.000 0.988 1247 E CA 0.602 57.077 56.400 0.125 0.000 0.828 1247 E CB 0.115 29.860 29.700 0.075 0.000 0.763 1247 E HN 0.233 nan 8.360 nan 0.000 0.478 1248 S N 0.158 115.925 115.700 0.111 0.000 2.522 1248 S HA -0.032 4.438 4.470 0.000 0.000 0.227 1248 S C 0.172 174.896 174.600 0.206 0.000 0.986 1248 S CA 0.086 58.379 58.200 0.154 0.000 0.929 1248 S CB -0.203 63.104 63.200 0.178 0.000 0.769 1248 S HN 0.219 nan 8.310 nan 0.000 0.529 1249 Y N 1.747 122.125 120.300 0.130 0.000 2.805 1249 Y HA -0.015 4.535 4.550 0.000 0.000 0.337 1249 Y C 0.528 176.520 175.900 0.155 0.000 1.252 1249 Y CA 0.094 58.267 58.100 0.122 0.000 1.515 1249 Y CB 0.200 38.689 38.460 0.048 0.000 1.305 1249 Y HN 0.076 nan 8.280 nan 0.000 0.600 1250 I N 4.583 125.347 120.570 0.323 0.000 2.328 1250 I HA 0.047 4.217 4.170 0.000 0.000 0.287 1250 I C 0.120 176.335 176.117 0.163 0.000 1.012 1250 I CA -0.877 60.546 61.300 0.206 0.000 1.195 1250 I CB 0.828 38.926 38.000 0.163 0.000 1.350 1250 I HN 0.652 nan 8.210 nan 0.000 0.464 1251 N N 6.837 125.607 118.700 0.117 0.000 2.438 1251 N HA 0.074 4.814 4.740 0.000 0.000 0.267 1251 N C 0.966 176.514 175.510 0.063 0.000 1.222 1251 N CA -0.275 52.823 53.050 0.081 0.000 0.930 1251 N CB 1.015 39.536 38.487 0.057 0.000 1.083 1251 N HN 0.551 nan 8.380 nan 0.000 0.476 1252 L N 3.420 124.679 121.223 0.060 0.000 2.191 1252 L HA -0.153 4.188 4.340 0.000 0.000 0.212 1252 L C 2.460 179.349 176.870 0.031 0.000 1.103 1252 L CA 1.059 55.926 54.840 0.046 0.000 0.769 1252 L CB -0.318 41.768 42.059 0.045 0.000 0.908 1252 L HN 0.629 nan 8.230 nan 0.000 0.438 1253 K N 0.556 120.972 120.400 0.028 0.000 2.155 1253 K HA -0.094 4.226 4.320 0.000 0.000 0.203 1253 K C 1.053 177.664 176.600 0.018 0.000 1.052 1253 K CA 0.451 56.750 56.287 0.020 0.000 0.948 1253 K CB 0.220 32.730 32.500 0.017 0.000 0.728 1253 K HN 0.244 nan 8.250 nan 0.000 0.448 1254 E N 0.000 120.214 120.200 0.023 0.000 2.725 1254 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1254 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1254 E CB 0.000 29.716 29.700 0.026 0.000 0.812 1254 E HN 0.000 nan 8.360 nan 0.000 0.440