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_B DATA FIRST_RESID 969 DATA SEQUENCE NQKMIASAFN NALGAIQDGF DATNSALGKI QSVVNANAEA LNNLLNQLSN DATA SEQUENCE RFGAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXDLS DATA SEQUENCE LDFEKLNVTL 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 0.000 175.514 175.510 0.007 0.000 1.280 969 N CA 0.000 53.053 53.050 0.006 0.000 0.885 969 N CB 0.000 38.489 38.487 0.003 0.000 1.341 970 Q N 1.709 121.511 119.800 0.003 0.000 2.077 970 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 970 Q C 1.628 177.637 176.000 0.014 0.000 0.989 970 Q CA 1.552 57.356 55.803 0.001 0.000 0.853 970 Q CB -0.157 28.580 28.738 -0.002 0.000 0.907 970 Q HN 0.204 nan 8.270 nan 0.000 0.418 971 K N 0.832 121.243 120.400 0.019 0.000 2.044 971 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 971 K C 2.065 178.687 176.600 0.036 0.000 1.049 971 K CA 1.696 58.000 56.287 0.029 0.000 0.927 971 K CB -0.439 32.076 32.500 0.024 0.000 0.713 971 K HN 0.272 nan 8.250 nan 0.000 0.443 972 M N 0.075 119.692 119.600 0.029 0.000 2.065 972 M HA -0.216 4.264 4.480 -0.000 0.000 0.259 972 M C 1.848 178.174 176.300 0.044 0.000 1.071 972 M CA 1.927 57.247 55.300 0.032 0.000 1.109 972 M CB -0.255 32.359 32.600 0.022 0.000 1.313 972 M HN 0.146 nan 8.290 nan 0.000 0.408 973 I N 0.812 121.403 120.570 0.035 0.000 2.208 973 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 973 I C 2.751 178.916 176.117 0.080 0.000 1.097 973 I CA 1.430 62.753 61.300 0.040 0.000 1.363 973 I CB -0.821 37.180 38.000 0.002 0.000 1.051 973 I HN 0.488 nan 8.210 nan 0.000 0.413 974 A N -0.428 122.434 122.820 0.071 0.000 1.898 974 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 974 A C 2.493 180.177 177.584 0.167 0.000 1.181 974 A CA 2.077 54.188 52.037 0.124 0.000 0.620 974 A CB -0.740 18.310 19.000 0.084 0.000 0.819 974 A HN 0.382 nan 8.150 nan 0.000 0.442 975 S N -0.461 115.305 115.700 0.111 0.000 2.368 975 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 975 S C 2.206 176.864 174.600 0.098 0.000 1.029 975 S CA 1.493 59.751 58.200 0.097 0.000 0.988 975 S CB -0.474 62.765 63.200 0.064 0.000 0.838 975 S HN 0.787 nan 8.310 nan 0.000 0.462 976 A N 0.690 123.568 122.820 0.097 0.000 1.883 976 A HA -0.040 4.279 4.320 -0.000 0.000 0.217 976 A C 1.969 179.622 177.584 0.115 0.000 1.186 976 A CA 1.729 53.819 52.037 0.087 0.000 0.624 976 A CB -1.101 17.948 19.000 0.080 0.000 0.822 976 A HN 0.650 nan 8.150 nan 0.000 0.444 977 F N 1.579 121.525 119.950 -0.007 0.000 2.075 977 F HA -0.194 4.333 4.527 0.000 0.000 0.297 977 F C 2.016 177.788 175.800 -0.047 0.000 1.113 977 F CA 2.119 60.101 58.000 -0.029 0.000 1.218 977 F CB -0.420 38.562 39.000 -0.029 0.000 0.984 977 F HN 0.218 nan 8.300 nan 0.000 0.472 978 N N 0.778 119.483 118.700 0.008 0.000 2.149 978 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 978 N C 1.771 177.252 175.510 -0.048 0.000 1.019 978 N CA 1.230 54.246 53.050 -0.057 0.000 0.857 978 N CB -0.941 37.677 38.487 0.219 0.000 0.997 978 N HN 0.414 nan 8.380 nan 0.000 0.426 979 N N 0.905 119.601 118.700 -0.007 0.000 2.084 979 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 979 N C 1.459 176.930 175.510 -0.065 0.000 1.030 979 N CA 1.398 54.446 53.050 -0.004 0.000 0.849 979 N CB -0.059 38.436 38.487 0.013 0.000 1.012 979 N HN 0.224 nan 8.380 nan 0.000 0.423 980 A N 1.378 124.125 122.820 -0.122 0.000 1.969 980 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 980 A C 2.488 179.936 177.584 -0.226 0.000 1.169 980 A CA 0.604 52.552 52.037 -0.149 0.000 0.635 980 A CB -0.586 18.334 19.000 -0.132 0.000 0.810 980 A HN 0.304 nan 8.150 nan 0.000 0.445 981 L N -0.602 120.386 121.223 -0.391 0.000 2.013 981 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 981 L C 2.879 179.631 176.870 -0.196 0.000 1.073 981 L CA 1.321 55.883 54.840 -0.463 0.000 0.753 981 L CB -1.027 40.475 42.059 -0.929 0.000 0.890 981 L HN 0.494 nan 8.230 nan 0.000 0.432 982 G N -0.400 108.366 108.800 -0.057 0.000 2.491 982 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 982 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 982 G C 1.750 176.645 174.900 -0.008 0.000 1.180 982 G CA 1.057 46.192 45.100 0.058 0.000 0.774 982 G HN 0.502 nan 8.290 nan 0.000 0.562 983 A N 0.683 123.473 122.820 -0.049 0.000 1.917 983 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 983 A C 2.446 179.965 177.584 -0.109 0.000 1.182 983 A CA 1.583 53.578 52.037 -0.070 0.000 0.633 983 A CB -0.405 18.549 19.000 -0.077 0.000 0.819 983 A HN 0.424 nan 8.150 nan 0.000 0.448 984 I N -0.699 119.791 120.570 -0.133 0.000 2.099 984 I HA -0.352 3.818 4.170 -0.000 0.000 0.239 984 I C 2.862 178.902 176.117 -0.127 0.000 1.066 984 I CA 1.860 63.044 61.300 -0.193 0.000 1.324 984 I CB -0.630 37.298 38.000 -0.119 0.000 1.037 984 I HN 0.440 nan 8.210 nan 0.000 0.401 985 Q N 0.528 120.340 119.800 0.020 0.000 2.077 985 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 985 Q C 1.881 177.919 176.000 0.063 0.000 0.989 985 Q CA 1.976 57.847 55.803 0.114 0.000 0.853 985 Q CB -0.256 28.546 28.738 0.106 0.000 0.907 985 Q HN 0.483 nan 8.270 nan 0.000 0.418 986 D N -0.209 120.195 120.400 0.006 0.000 2.123 986 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 986 D C 1.844 178.120 176.300 -0.041 0.000 0.992 986 D CA 1.437 55.432 54.000 -0.008 0.000 0.833 986 D CB -0.602 40.184 40.800 -0.022 0.000 0.954 986 D HN 0.401 nan 8.370 nan 0.000 0.455 987 G N -0.423 108.303 108.800 -0.123 0.000 2.421 987 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 987 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 987 G C 1.515 176.306 174.900 -0.181 0.000 1.171 987 G CA 0.142 45.113 45.100 -0.215 0.000 0.775 987 G HN 0.274 nan 8.290 nan 0.000 0.543 988 F N 0.784 120.722 119.950 -0.021 0.000 2.293 988 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 988 F C 2.480 178.270 175.800 -0.017 0.000 1.086 988 F CA 0.619 58.606 58.000 -0.021 0.000 1.375 988 F CB 0.192 39.176 39.000 -0.026 0.000 1.045 988 F HN 0.072 nan 8.300 nan 0.000 0.516 989 D N 0.255 120.743 120.400 0.147 0.000 2.103 989 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 989 D C 2.367 178.701 176.300 0.056 0.000 0.978 989 D CA 1.253 55.304 54.000 0.085 0.000 0.829 989 D CB -0.320 40.513 40.800 0.055 0.000 0.981 989 D HN 0.203 nan 8.370 nan 0.000 0.464 990 A N 0.335 123.174 122.820 0.032 0.000 1.978 990 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 990 A C 2.324 179.923 177.584 0.026 0.000 1.170 990 A CA 1.949 53.995 52.037 0.015 0.000 0.636 990 A CB -0.732 18.262 19.000 -0.010 0.000 0.810 990 A HN 0.201 nan 8.150 nan 0.000 0.448 991 T N -0.235 114.348 114.554 0.049 0.000 2.812 991 T HA -0.100 4.250 4.350 -0.000 0.000 0.264 991 T C 1.814 176.551 174.700 0.062 0.000 1.042 991 T CA 1.463 63.602 62.100 0.065 0.000 1.140 991 T CB -0.405 68.537 68.868 0.124 0.000 0.870 991 T HN 0.678 nan 8.240 nan 0.000 0.445 992 N N 0.508 119.250 118.700 0.069 0.000 2.120 992 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 992 N C 2.144 177.673 175.510 0.031 0.000 1.024 992 N CA 1.172 54.248 53.050 0.044 0.000 0.852 992 N CB -0.087 38.423 38.487 0.039 0.000 1.003 992 N HN 0.187 nan 8.380 nan 0.000 0.424 993 S N 0.457 116.174 115.700 0.029 0.000 2.359 993 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 993 S C 2.020 176.631 174.600 0.019 0.000 1.035 993 S CA 1.336 59.548 58.200 0.020 0.000 1.018 993 S CB -0.373 62.837 63.200 0.017 0.000 0.876 993 S HN 0.415 nan 8.310 nan 0.000 0.448 994 A N 1.769 124.601 122.820 0.020 0.000 1.873 994 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 994 A C 2.261 179.857 177.584 0.020 0.000 1.193 994 A CA 1.811 53.859 52.037 0.018 0.000 0.629 994 A CB -1.080 17.931 19.000 0.019 0.000 0.826 994 A HN 0.598 nan 8.150 nan 0.000 0.447 995 L N -0.839 120.399 121.223 0.025 0.000 2.127 995 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 995 L C 2.743 179.626 176.870 0.021 0.000 1.089 995 L CA 1.019 55.874 54.840 0.025 0.000 0.757 995 L CB -0.808 41.269 42.059 0.029 0.000 0.899 995 L HN 0.549 nan 8.230 nan 0.000 0.434 996 G N -0.122 108.689 108.800 0.019 0.000 2.403 996 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 996 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 996 G C 1.704 176.613 174.900 0.015 0.000 1.154 996 G CA 0.256 45.366 45.100 0.016 0.000 0.784 996 G HN 0.290 nan 8.290 nan 0.000 0.538 997 K N -0.084 120.324 120.400 0.014 0.000 2.097 997 K HA 0.067 4.387 4.320 -0.000 0.000 0.205 997 K C 2.395 179.002 176.600 0.012 0.000 1.050 997 K CA 0.772 57.065 56.287 0.011 0.000 0.938 997 K CB -0.205 32.301 32.500 0.010 0.000 0.718 997 K HN 0.321 nan 8.250 nan 0.000 0.442 998 I N 1.154 121.732 120.570 0.014 0.000 2.226 998 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 998 I C 2.781 178.907 176.117 0.015 0.000 1.100 998 I CA 1.267 62.575 61.300 0.014 0.000 1.374 998 I CB -0.212 37.798 38.000 0.017 0.000 1.057 998 I HN 0.256 nan 8.210 nan 0.000 0.413 999 Q N 0.211 120.021 119.800 0.017 0.000 2.119 999 Q HA -0.216 4.124 4.340 -0.000 0.000 0.201 999 Q C 2.330 178.338 176.000 0.014 0.000 0.972 999 Q CA 1.923 57.736 55.803 0.017 0.000 0.847 999 Q CB 0.003 28.753 28.738 0.019 0.000 0.903 999 Q HN 0.404 nan 8.270 nan 0.000 0.433 1000 S N -1.020 114.688 115.700 0.013 0.000 2.355 1000 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 1000 S C 1.870 176.476 174.600 0.009 0.000 1.031 1000 S CA 1.281 59.487 58.200 0.011 0.000 0.993 1000 S CB -0.214 62.991 63.200 0.009 0.000 0.859 1000 S HN 0.328 nan 8.310 nan 0.000 0.453 1001 V N 1.420 121.340 119.914 0.009 0.000 2.323 1001 V HA -0.073 4.047 4.120 -0.000 0.000 0.244 1001 V C 2.539 178.638 176.094 0.008 0.000 1.041 1001 V CA 1.666 63.971 62.300 0.008 0.000 1.025 1001 V CB -0.692 31.136 31.823 0.007 0.000 0.656 1001 V HN 0.413 nan 8.190 nan 0.000 0.451 1002 V N 0.794 120.713 119.914 0.010 0.000 2.343 1002 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 1002 V C 2.352 178.453 176.094 0.011 0.000 1.051 1002 V CA 2.188 64.494 62.300 0.010 0.000 1.036 1002 V CB -0.849 30.982 31.823 0.012 0.000 0.654 1002 V HN 0.558 nan 8.190 nan 0.000 0.451 1003 N N 0.507 119.214 118.700 0.011 0.000 2.142 1003 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 1003 N C 1.901 177.417 175.510 0.010 0.000 1.023 1003 N CA 1.629 54.686 53.050 0.012 0.000 0.852 1003 N CB -0.622 37.872 38.487 0.012 0.000 0.998 1003 N HN 0.466 nan 8.380 nan 0.000 0.424 1004 A N 1.027 123.853 122.820 0.009 0.000 1.940 1004 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 1004 A C 1.998 179.586 177.584 0.007 0.000 1.176 1004 A CA 1.655 53.696 52.037 0.007 0.000 0.631 1004 A CB -0.572 18.432 19.000 0.006 0.000 0.814 1004 A HN 0.262 nan 8.150 nan 0.000 0.446 1005 N N -0.175 118.529 118.700 0.007 0.000 2.354 1005 N HA 0.080 4.820 4.740 -0.000 0.000 0.179 1005 N C 1.710 177.225 175.510 0.008 0.000 1.021 1005 N CA 1.222 54.276 53.050 0.006 0.000 0.887 1005 N CB -0.316 38.175 38.487 0.005 0.000 0.974 1005 N HN 0.464 nan 8.380 nan 0.000 0.437 1006 A N 0.494 123.320 122.820 0.010 0.000 1.872 1006 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 1006 A C 2.109 179.703 177.584 0.016 0.000 1.187 1006 A CA 1.243 53.288 52.037 0.013 0.000 0.614 1006 A CB -0.485 18.524 19.000 0.015 0.000 0.826 1006 A HN 0.169 nan 8.150 nan 0.000 0.442 1007 E N 0.413 120.621 120.200 0.014 0.000 2.153 1007 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 1007 E C 1.947 178.555 176.600 0.013 0.000 0.988 1007 E CA 1.459 57.867 56.400 0.014 0.000 0.811 1007 E CB -0.410 29.296 29.700 0.011 0.000 0.746 1007 E HN 0.481 nan 8.360 nan 0.000 0.466 1008 A N 0.101 122.927 122.820 0.009 0.000 1.929 1008 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 1008 A C 2.106 179.694 177.584 0.006 0.000 1.176 1008 A CA 1.233 53.273 52.037 0.006 0.000 0.628 1008 A CB -0.625 18.376 19.000 0.003 0.000 0.816 1008 A HN 0.361 nan 8.150 nan 0.000 0.444 1009 L N 0.925 122.153 121.223 0.008 0.000 2.046 1009 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 1009 L C 1.983 178.866 176.870 0.021 0.000 1.077 1009 L CA 2.345 57.190 54.840 0.007 0.000 0.747 1009 L CB -0.940 41.123 42.059 0.005 0.000 0.896 1009 L HN 0.549 nan 8.230 nan 0.000 0.432 1010 N N -0.476 118.244 118.700 0.034 0.000 2.166 1010 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 1010 N C 1.435 176.980 175.510 0.058 0.000 1.019 1010 N CA 1.320 54.407 53.050 0.061 0.000 0.856 1010 N CB -0.052 38.467 38.487 0.053 0.000 0.993 1010 N HN 0.495 nan 8.380 nan 0.000 0.426 1011 N N 1.199 119.918 118.700 0.031 0.000 2.270 1011 N HA -0.120 4.620 4.740 -0.000 0.000 0.181 1011 N C 1.776 177.294 175.510 0.012 0.000 1.016 1011 N CA 0.317 53.379 53.050 0.019 0.000 0.870 1011 N CB -0.279 38.213 38.487 0.008 0.000 0.979 1011 N HN 0.268 nan 8.380 nan 0.000 0.431 1012 L N 1.477 122.704 121.223 0.007 0.000 2.046 1012 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 1012 L C 2.016 178.880 176.870 -0.009 0.000 1.077 1012 L CA 1.245 56.076 54.840 -0.014 0.000 0.747 1012 L CB -0.714 41.332 42.059 -0.021 0.000 0.896 1012 L HN 0.062 nan 8.230 nan 0.000 0.432 1013 L N -0.203 121.042 121.223 0.037 0.000 2.042 1013 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 1013 L C 2.311 179.292 176.870 0.185 0.000 1.076 1013 L CA 1.364 56.270 54.840 0.111 0.000 0.749 1013 L CB -0.814 41.376 42.059 0.218 0.000 0.893 1013 L HN 0.400 nan 8.230 nan 0.000 0.432 1014 N N -0.404 118.368 118.700 0.120 0.000 2.216 1014 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 1014 N C 1.869 177.390 175.510 0.019 0.000 1.017 1014 N CA 1.024 54.114 53.050 0.067 0.000 0.861 1014 N CB -0.130 38.370 38.487 0.023 0.000 0.986 1014 N HN 0.483 nan 8.380 nan 0.000 0.428 1015 Q N 0.473 120.266 119.800 -0.010 0.000 2.083 1015 Q HA 0.062 4.402 4.340 -0.000 0.000 0.198 1015 Q C 2.225 178.158 176.000 -0.112 0.000 0.969 1015 Q CA 0.652 56.425 55.803 -0.049 0.000 0.838 1015 Q CB -0.028 28.679 28.738 -0.052 0.000 0.900 1015 Q HN 0.334 nan 8.270 nan 0.000 0.436 1016 L N 0.783 121.910 121.223 -0.160 0.000 2.046 1016 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 1016 L C 2.736 179.393 176.870 -0.354 0.000 1.077 1016 L CA 1.460 56.066 54.840 -0.390 0.000 0.747 1016 L CB -0.768 41.054 42.059 -0.394 0.000 0.896 1016 L HN 0.307 nan 8.230 nan 0.000 0.432 1017 S N -0.026 115.641 115.700 -0.054 0.000 2.370 1017 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 1017 S C 1.755 176.389 174.600 0.057 0.000 1.033 1017 S CA 1.463 59.719 58.200 0.093 0.000 1.011 1017 S CB -0.563 62.741 63.200 0.174 0.000 0.852 1017 S HN 0.435 nan 8.310 nan 0.000 0.457 1018 N N 1.854 120.557 118.700 0.005 0.000 2.106 1018 N HA 0.018 4.758 4.740 -0.000 0.000 0.188 1018 N C 1.919 177.432 175.510 0.006 0.000 1.029 1018 N CA 1.061 54.117 53.050 0.010 0.000 0.848 1018 N CB -0.494 37.989 38.487 -0.006 0.000 1.007 1018 N HN 0.335 nan 8.380 nan 0.000 0.423 1019 R N 0.956 121.418 120.500 -0.064 0.000 2.096 1019 R HA -0.043 4.297 4.340 -0.000 0.000 0.240 1019 R C 1.955 178.294 176.300 0.065 0.000 1.139 1019 R CA 0.807 56.869 56.100 -0.065 0.000 0.952 1019 R CB -1.233 28.946 30.300 -0.201 0.000 0.854 1019 R HN 0.391 nan 8.270 nan 0.000 0.436 1020 F N 0.692 120.657 119.950 0.026 0.000 2.724 1020 F HA -0.027 4.500 4.527 0.000 0.000 0.297 1020 F C 1.481 177.294 175.800 0.021 0.000 1.200 1020 F CA -0.106 57.908 58.000 0.023 0.000 1.468 1020 F CB -0.122 38.895 39.000 0.029 0.000 1.116 1020 F HN 0.102 nan 8.300 nan 0.000 0.599 1021 G N 0.817 109.728 108.800 0.186 0.000 3.541 1021 G HA2 0.486 4.446 3.960 -0.000 0.000 0.253 1021 G HA3 0.486 4.446 3.960 -0.000 0.000 0.253 1021 G C -0.123 174.831 174.900 0.090 0.000 1.017 1021 G CA 0.211 45.379 45.100 0.112 0.000 1.832 1021 G HN 0.304 nan 8.290 nan 0.000 0.649 1217 L N 0.406 121.575 121.223 -0.090 0.000 2.912 1217 L HA 0.309 4.649 4.340 -0.000 0.000 0.240 1217 L C 0.649 177.478 176.870 -0.068 0.000 1.262 1217 L CA -0.335 54.371 54.840 -0.223 0.000 1.058 1217 L CB 0.292 42.072 42.059 -0.466 0.000 1.383 1217 L HN 0.420 nan 8.230 nan 0.000 0.512 1218 S N 1.311 117.032 115.700 0.035 0.000 2.422 1218 S HA 0.365 4.835 4.470 -0.000 0.000 0.283 1218 S C 0.372 175.058 174.600 0.142 0.000 1.163 1218 S CA -0.639 57.641 58.200 0.133 0.000 1.054 1218 S CB 0.034 63.297 63.200 0.105 0.000 0.967 1218 S HN 0.229 nan 8.310 nan 0.000 0.499 1219 L N 3.795 125.148 121.223 0.215 0.000 2.529 1219 L HA 0.054 4.394 4.340 -0.000 0.000 0.287 1219 L C 0.738 177.667 176.870 0.098 0.000 1.241 1219 L CA 0.033 54.943 54.840 0.117 0.000 0.857 1219 L CB 0.203 42.286 42.059 0.040 0.000 1.113 1219 L HN 0.613 nan 8.230 nan 0.000 0.504 1220 D N 1.685 122.079 120.400 -0.010 0.000 2.411 1220 D HA 0.119 4.759 4.640 -0.000 0.000 0.225 1220 D C 0.331 176.597 176.300 -0.057 0.000 1.156 1220 D CA -0.111 53.903 54.000 0.024 0.000 0.874 1220 D CB 0.504 41.306 40.800 0.004 0.000 1.034 1220 D HN 0.230 nan 8.370 nan 0.000 0.502 1221 F N 1.843 121.808 119.950 0.025 0.000 2.811 1221 F HA 0.066 4.593 4.527 -0.000 0.000 0.301 1221 F C 2.105 177.914 175.800 0.014 0.000 1.151 1221 F CA 0.096 58.108 58.000 0.020 0.000 1.412 1221 F CB 0.176 39.186 39.000 0.017 0.000 1.113 1221 F HN 0.420 nan 8.300 nan 0.000 0.579 1222 E N 1.868 122.147 120.200 0.132 0.000 2.347 1222 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 1222 E C 1.545 178.171 176.600 0.045 0.000 1.008 1222 E CA 1.120 57.570 56.400 0.083 0.000 0.852 1222 E CB -0.111 29.623 29.700 0.058 0.000 0.783 1222 E HN 0.461 nan 8.360 nan 0.000 0.505 1223 K N -0.250 120.156 120.400 0.010 0.000 2.469 1223 K HA 0.212 4.532 4.320 -0.000 0.000 0.204 1223 K C 0.041 176.615 176.600 -0.043 0.000 1.047 1223 K CA -0.144 56.135 56.287 -0.014 0.000 1.072 1223 K CB 0.353 32.840 32.500 -0.022 0.000 0.863 1223 K HN 0.054 nan 8.250 nan 0.000 0.530 1224 L N 1.781 122.968 121.223 -0.061 0.000 3.100 1224 L HA 0.277 4.617 4.340 -0.000 0.000 0.259 1224 L C -0.398 176.477 176.870 0.007 0.000 1.316 1224 L CA -0.533 54.248 54.840 -0.098 0.000 0.992 1224 L CB 0.144 42.007 42.059 -0.327 0.000 1.390 1224 L HN 0.297 nan 8.230 nan 0.000 0.550 1225 N N 0.597 119.316 118.700 0.031 0.000 2.452 1225 N HA 0.232 4.972 4.740 -0.000 0.000 0.266 1225 N C -0.886 174.646 175.510 0.037 0.000 1.175 1225 N CA -0.247 52.835 53.050 0.053 0.000 0.945 1225 N CB 1.176 39.687 38.487 0.041 0.000 1.063 1225 N HN -0.012 nan 8.380 nan 0.000 0.472 1226 V N 3.298 123.241 119.914 0.048 0.000 2.384 1226 V HA 0.231 4.351 4.120 -0.000 0.000 0.287 1226 V C 0.463 176.575 176.094 0.031 0.000 1.020 1226 V CA -0.599 61.723 62.300 0.035 0.000 0.850 1226 V CB 1.402 33.251 31.823 0.043 0.000 0.987 1226 V HN 0.692 nan 8.190 nan 0.000 0.436 1227 T N 5.544 120.112 114.554 0.022 0.000 2.867 1227 T HA 0.837 5.187 4.350 -0.000 0.000 0.286 1227 T C -0.162 174.549 174.700 0.017 0.000 1.022 1227 T CA -0.339 61.772 62.100 0.019 0.000 0.933 1227 T CB 1.067 69.944 68.868 0.015 0.000 1.280 1227 T HN 0.418 nan 8.240 nan 0.000 0.566 1228 L N -1.459 119.774 121.223 0.015 0.000 3.048 1228 L HA 0.389 4.729 4.340 -0.000 0.000 0.290 1228 L C -0.257 176.622 176.870 0.015 0.000 0.967 1228 L CA -1.244 53.605 54.840 0.015 0.000 1.033 1228 L CB 0.379 42.447 42.059 0.015 0.000 1.616 1228 L HN 0.482 nan 8.230 nan 0.000 0.357 1229 L N 0.771 122.003 121.223 0.016 0.000 4.336 1229 L HA -0.291 4.049 4.340 -0.000 0.000 0.528 1229 L C -0.583 176.301 176.870 0.022 0.000 1.428 1229 L CA 1.390 56.240 54.840 0.018 0.000 0.845 1229 L CB -0.279 41.790 42.059 0.017 0.000 0.831 1229 L HN 0.758 nan 8.230 nan 0.000 1.035 1230 D N -0.220 120.196 120.400 0.027 0.000 7.113 1230 D HA -0.188 4.452 4.640 -0.000 0.000 0.262 1230 D C -0.024 176.307 176.300 0.053 0.000 1.896 1230 D CA 1.246 55.269 54.000 0.039 0.000 1.782 1230 D CB -0.276 40.544 40.800 0.034 0.000 0.821 1230 D HN 0.465 nan 8.370 nan 0.000 0.507 1231 L N 1.412 122.673 121.223 0.063 0.000 4.013 1231 L HA -0.013 4.327 4.340 -0.000 0.000 0.387 1231 L C 2.001 178.912 176.870 0.068 0.000 1.204 1231 L CA -0.151 54.731 54.840 0.071 0.000 1.313 1231 L CB 0.421 42.508 42.059 0.047 0.000 1.538 1231 L HN 0.260 nan 8.230 nan 0.000 0.625 1232 T N -0.497 114.100 114.554 0.071 0.000 2.867 1232 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 1232 T C 1.556 176.298 174.700 0.070 0.000 1.057 1232 T CA 1.599 63.732 62.100 0.055 0.000 1.136 1232 T CB -0.171 68.728 68.868 0.052 0.000 0.874 1232 T HN 0.370 nan 8.240 nan 0.000 0.466 1233 Y N 2.554 122.850 120.300 -0.006 0.000 2.097 1233 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 1233 Y C 2.196 178.087 175.900 -0.015 0.000 1.152 1233 Y CA 1.613 59.707 58.100 -0.010 0.000 1.136 1233 Y CB -0.382 38.073 38.460 -0.008 0.000 0.975 1233 Y HN 0.077 nan 8.280 nan 0.000 0.498 1234 E N 0.121 120.292 120.200 -0.049 0.000 2.058 1234 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 1234 E C 2.272 178.790 176.600 -0.136 0.000 0.997 1234 E CA 1.772 58.095 56.400 -0.129 0.000 0.801 1234 E CB -0.638 29.068 29.700 0.011 0.000 0.746 1234 E HN 0.534 nan 8.360 nan 0.000 0.450 1235 M N 0.727 120.290 119.600 -0.061 0.000 2.088 1235 M HA -0.214 4.266 4.480 -0.000 0.000 0.256 1235 M C 1.557 177.807 176.300 -0.085 0.000 1.071 1235 M CA 1.506 56.777 55.300 -0.048 0.000 1.097 1235 M CB -0.256 32.337 32.600 -0.013 0.000 1.315 1235 M HN 0.066 nan 8.290 nan 0.000 0.406 1236 N N -0.899 117.737 118.700 -0.105 0.000 2.188 1236 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 1236 N C 1.790 177.192 175.510 -0.180 0.000 1.018 1236 N CA 1.072 54.052 53.050 -0.117 0.000 0.858 1236 N CB -0.396 38.038 38.487 -0.089 0.000 0.989 1236 N HN 0.256 nan 8.380 nan 0.000 0.426 1237 R N 1.338 121.665 120.500 -0.288 0.000 2.081 1237 R HA 0.100 4.440 4.340 -0.000 0.000 0.235 1237 R C 2.150 178.291 176.300 -0.264 0.000 1.131 1237 R CA 0.901 56.808 56.100 -0.322 0.000 0.960 1237 R CB -0.428 29.597 30.300 -0.458 0.000 0.856 1237 R HN 0.196 nan 8.270 nan 0.000 0.436 1238 I N 0.014 120.437 120.570 -0.244 0.000 2.394 1238 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 1238 I C 2.116 178.111 176.117 -0.205 0.000 1.136 1238 I CA 0.934 62.065 61.300 -0.282 0.000 1.425 1238 I CB -0.215 37.684 38.000 -0.168 0.000 1.079 1238 I HN 0.266 nan 8.210 nan 0.000 0.425 1239 Q N 1.080 120.802 119.800 -0.130 0.000 2.124 1239 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 1239 Q C 1.662 177.611 176.000 -0.084 0.000 0.977 1239 Q CA 1.722 57.478 55.803 -0.079 0.000 0.850 1239 Q CB -0.109 28.594 28.738 -0.057 0.000 0.901 1239 Q HN 0.419 nan 8.270 nan 0.000 0.429 1240 D N -0.507 119.825 120.400 -0.114 0.000 2.084 1240 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 1240 D C 1.669 177.905 176.300 -0.106 0.000 0.985 1240 D CA 1.451 55.394 54.000 -0.096 0.000 0.826 1240 D CB -0.442 40.295 40.800 -0.105 0.000 0.978 1240 D HN 0.347 nan 8.370 nan 0.000 0.456 1241 A N 1.256 123.970 122.820 -0.177 0.000 1.927 1241 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 1241 A C 2.399 179.911 177.584 -0.121 0.000 1.185 1241 A CA 1.304 53.216 52.037 -0.208 0.000 0.639 1241 A CB -0.954 17.780 19.000 -0.442 0.000 0.820 1241 A HN 0.245 nan 8.150 nan 0.000 0.451 1242 I N -0.883 119.632 120.570 -0.092 0.000 2.286 1242 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 1242 I C 2.508 178.641 176.117 0.027 0.000 1.115 1242 I CA 1.642 62.950 61.300 0.013 0.000 1.392 1242 I CB -0.260 37.764 38.000 0.038 0.000 1.065 1242 I HN 0.348 nan 8.210 nan 0.000 0.418 1243 K N 0.735 121.136 120.400 0.002 0.000 2.031 1243 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 1243 K C 2.165 178.781 176.600 0.027 0.000 1.049 1243 K CA 1.041 57.339 56.287 0.019 0.000 0.939 1243 K CB -0.182 32.319 32.500 0.001 0.000 0.717 1243 K HN 0.156 nan 8.250 nan 0.000 0.438 1244 K N 1.030 121.430 120.400 0.001 0.000 2.209 1244 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 1244 K C 1.957 178.568 176.600 0.018 0.000 1.048 1244 K CA 0.754 57.045 56.287 0.007 0.000 0.940 1244 K CB 0.066 32.556 32.500 -0.016 0.000 0.729 1244 K HN -0.044 nan 8.250 nan 0.000 0.451 1245 L N 1.834 123.063 121.223 0.010 0.000 2.109 1245 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 1245 L C 1.788 178.659 176.870 0.001 0.000 1.086 1245 L CA 1.451 56.278 54.840 -0.021 0.000 0.760 1245 L CB -0.583 41.467 42.059 -0.015 0.000 0.910 1245 L HN 0.248 nan 8.230 nan 0.000 0.437 1246 N N -0.167 118.614 118.700 0.135 0.000 2.309 1246 N HA -0.168 4.572 4.740 -0.000 0.000 0.182 1246 N C 1.290 176.968 175.510 0.279 0.000 1.018 1246 N CA 0.937 54.184 53.050 0.328 0.000 0.876 1246 N CB 0.024 38.634 38.487 0.204 0.000 0.972 1246 N HN 0.519 nan 8.380 nan 0.000 0.434 1247 E N -0.197 120.088 120.200 0.142 0.000 2.511 1247 E HA 0.079 4.429 4.350 -0.000 0.000 0.196 1247 E C 0.756 177.431 176.600 0.123 0.000 1.066 1247 E CA 0.119 56.589 56.400 0.116 0.000 0.871 1247 E CB 0.231 29.973 29.700 0.069 0.000 0.863 1247 E HN 0.157 nan 8.360 nan 0.000 0.520 1248 S N -0.417 115.355 115.700 0.120 0.000 2.523 1248 S HA 0.093 4.563 4.470 -0.000 0.000 0.217 1248 S C -0.042 174.667 174.600 0.183 0.000 0.996 1248 S CA -0.402 57.876 58.200 0.131 0.000 0.921 1248 S CB 0.174 63.436 63.200 0.103 0.000 0.829 1248 S HN 0.213 nan 8.310 nan 0.000 0.495 1249 Y N 1.943 122.310 120.300 0.112 0.000 2.712 1249 Y HA 0.112 4.662 4.550 -0.000 0.000 0.333 1249 Y C 0.616 176.605 175.900 0.147 0.000 1.225 1249 Y CA 0.131 58.298 58.100 0.112 0.000 1.499 1249 Y CB 0.025 38.511 38.460 0.044 0.000 1.288 1249 Y HN 0.116 nan 8.280 nan 0.000 0.575 1250 I N 3.664 124.431 120.570 0.328 0.000 2.396 1250 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 1250 I C 0.321 176.534 176.117 0.161 0.000 0.999 1250 I CA -0.389 61.037 61.300 0.210 0.000 1.310 1250 I CB 0.825 38.930 38.000 0.174 0.000 1.404 1250 I HN 0.635 nan 8.210 nan 0.000 0.496 1251 N N 6.495 125.259 118.700 0.107 0.000 2.402 1251 N HA 0.138 4.878 4.740 -0.000 0.000 0.252 1251 N C 0.909 176.455 175.510 0.060 0.000 1.118 1251 N CA -0.383 52.712 53.050 0.075 0.000 0.945 1251 N CB 0.756 39.276 38.487 0.054 0.000 1.147 1251 N HN 0.623 nan 8.380 nan 0.000 0.495 1252 L N 2.950 124.209 121.223 0.060 0.000 2.265 1252 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 1252 L C 2.515 179.404 176.870 0.032 0.000 1.117 1252 L CA 0.722 55.590 54.840 0.048 0.000 0.782 1252 L CB -0.340 41.747 42.059 0.048 0.000 0.914 1252 L HN 0.541 nan 8.230 nan 0.000 0.441 1253 K N 0.705 121.122 120.400 0.029 0.000 2.217 1253 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 1253 K C 0.782 177.393 176.600 0.018 0.000 1.051 1253 K CA 0.652 56.951 56.287 0.020 0.000 0.952 1253 K CB 0.075 32.586 32.500 0.018 0.000 0.736 1253 K HN 0.460 nan 8.250 nan 0.000 0.453 1254 E N 0.000 120.213 120.200 0.022 0.000 2.725 1254 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1254 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1254 E CB 0.000 29.713 29.700 0.021 0.000 0.812 1254 E HN 0.000 nan 8.360 nan 0.000 0.440