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 1s1c_1_Y DATA FIRST_RESID 945 DATA SEQUENCE GSMLTKDIEI LRRENEELTE KMKKAEEEYK LEKEEEISNL KAAFEKNINT DATA SEQUENCE ERTLKTQAVN KLAEIMNRKD 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 945 G HA2 0.000 nan 3.960 nan 0.000 0.000 945 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 945 G C 0.000 174.900 174.900 -0.000 0.000 0.000 945 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 946 S N -2.165 113.534 115.700 -0.000 0.000 2.661 946 S HA 0.552 5.023 4.470 0.001 0.000 0.268 946 S C 0.179 174.779 174.600 -0.000 0.000 1.162 946 S CA -0.004 58.196 58.200 -0.000 0.000 0.817 946 S CB 1.588 64.788 63.200 -0.000 0.000 1.141 946 S HN 0.639 nan 8.310 nan 0.000 0.477 947 M N 0.730 120.330 119.600 -0.000 0.000 2.441 947 M HA 0.471 4.952 4.480 0.001 0.000 0.244 947 M C -0.172 176.127 176.300 -0.000 0.000 1.122 947 M CA 0.178 55.478 55.300 -0.000 0.000 1.041 947 M CB -0.505 32.095 32.600 -0.000 0.000 1.438 947 M HN 0.622 nan 8.290 nan 0.000 0.484 948 L N 0.651 121.873 121.223 -0.000 0.000 2.483 948 L HA 0.164 4.504 4.340 0.001 0.000 0.276 948 L C 0.611 177.481 176.870 -0.000 0.000 1.213 948 L CA -0.043 54.797 54.840 -0.001 0.000 0.843 948 L CB -0.185 41.874 42.059 -0.000 0.000 1.107 948 L HN 0.250 nan 8.230 nan 0.000 0.487 949 T N -2.030 112.524 114.554 -0.001 0.000 2.906 949 T HA 0.342 4.693 4.350 0.001 0.000 0.295 949 T C 0.580 175.280 174.700 -0.001 0.000 1.075 949 T CA -1.052 61.047 62.100 -0.001 0.000 1.005 949 T CB 2.200 71.068 68.868 -0.001 0.000 1.136 949 T HN 0.534 nan 8.240 nan 0.000 0.498 950 K N 0.492 120.892 120.400 -0.000 0.000 1.986 950 K HA -0.224 4.097 4.320 0.001 0.000 0.230 950 K C 1.644 178.243 176.600 -0.001 0.000 1.048 950 K CA 2.551 58.838 56.287 -0.000 0.000 1.008 950 K CB -0.438 32.062 32.500 -0.000 0.000 0.737 950 K HN 0.661 nan 8.250 nan 0.000 0.447 951 D N 0.436 120.836 120.400 -0.001 0.000 2.149 951 D HA -0.153 4.488 4.640 0.001 0.000 0.198 951 D C 1.932 178.231 176.300 -0.001 0.000 0.990 951 D CA 1.144 55.143 54.000 -0.001 0.000 0.839 951 D CB -0.280 40.520 40.800 -0.001 0.000 0.948 951 D HN 0.279 nan 8.370 nan 0.000 0.460 952 I N 0.443 121.013 120.570 -0.001 0.000 2.252 952 I HA -0.213 3.958 4.170 0.001 0.000 0.245 952 I C 2.342 178.459 176.117 -0.001 0.000 1.102 952 I CA 0.839 62.139 61.300 -0.001 0.000 1.385 952 I CB -0.074 37.926 38.000 -0.001 0.000 1.064 952 I HN -0.116 nan 8.210 nan 0.000 0.414 953 E N 1.308 121.507 120.200 -0.001 0.000 2.077 953 E HA -0.237 4.114 4.350 0.001 0.000 0.193 953 E C 2.091 178.690 176.600 -0.001 0.000 0.989 953 E CA 1.256 57.655 56.400 -0.001 0.000 0.800 953 E CB -0.245 29.454 29.700 -0.001 0.000 0.746 953 E HN 0.497 nan 8.360 nan 0.000 0.452 954 I N -0.497 120.073 120.570 -0.001 0.000 2.315 954 I HA -0.233 3.938 4.170 0.001 0.000 0.248 954 I C 1.265 177.382 176.117 -0.001 0.000 1.117 954 I CA 0.967 62.267 61.300 -0.001 0.000 1.404 954 I CB 0.125 38.124 38.000 -0.001 0.000 1.071 954 I HN 0.127 nan 8.210 nan 0.000 0.419 955 L N 0.635 121.857 121.223 -0.001 0.000 2.395 955 L HA -0.004 4.337 4.340 0.001 0.000 0.218 955 L C 2.493 179.362 176.870 -0.001 0.000 1.130 955 L CA 1.097 55.936 54.840 -0.001 0.000 0.826 955 L CB -0.780 41.278 42.059 -0.001 0.000 0.941 955 L HN 0.116 nan 8.230 nan 0.000 0.451 956 R N -0.542 119.958 120.500 -0.001 0.000 2.055 956 R HA 0.015 4.356 4.340 0.001 0.000 0.226 956 R C 2.293 178.592 176.300 -0.001 0.000 1.135 956 R CA 0.884 56.983 56.100 -0.001 0.000 0.959 956 R CB -0.182 30.117 30.300 -0.001 0.000 0.854 956 R HN 0.301 nan 8.270 nan 0.000 0.431 957 R N 0.711 121.211 120.500 -0.001 0.000 2.120 957 R HA -0.161 4.180 4.340 0.001 0.000 0.234 957 R C 2.201 178.501 176.300 -0.001 0.000 1.123 957 R CA 1.399 57.498 56.100 -0.001 0.000 0.975 957 R CB -0.216 30.084 30.300 -0.000 0.000 0.866 957 R HN 0.412 nan 8.270 nan 0.000 0.446 958 E N 1.089 121.288 120.200 -0.001 0.000 2.106 958 E HA -0.207 4.144 4.350 0.001 0.000 0.192 958 E C 1.863 178.462 176.600 -0.002 0.000 0.984 958 E CA 0.973 57.372 56.400 -0.001 0.000 0.806 958 E CB -0.075 29.624 29.700 -0.001 0.000 0.750 958 E HN 0.297 nan 8.360 nan 0.000 0.458 959 N N 0.413 119.111 118.700 -0.002 0.000 2.106 959 N HA -0.195 4.546 4.740 0.001 0.000 0.188 959 N C 1.604 177.113 175.510 -0.002 0.000 1.029 959 N CA 1.435 54.484 53.050 -0.002 0.000 0.848 959 N CB 0.011 38.496 38.487 -0.002 0.000 1.007 959 N HN 0.267 nan 8.380 nan 0.000 0.423 960 E N 0.735 120.934 120.200 -0.002 0.000 2.021 960 E HA -0.214 4.137 4.350 0.001 0.000 0.200 960 E C 1.946 178.545 176.600 -0.001 0.000 1.015 960 E CA 1.532 57.931 56.400 -0.001 0.000 0.824 960 E CB -0.174 29.525 29.700 -0.001 0.000 0.762 960 E HN 0.472 nan 8.360 nan 0.000 0.454 961 E N 0.811 121.011 120.200 -0.001 0.000 2.070 961 E HA -0.229 4.122 4.350 0.001 0.000 0.197 961 E C 2.258 178.858 176.600 -0.001 0.000 1.004 961 E CA 0.998 57.398 56.400 -0.000 0.000 0.805 961 E CB -0.248 29.452 29.700 0.000 0.000 0.744 961 E HN 0.232 nan 8.360 nan 0.000 0.451 962 L N 0.840 122.062 121.223 -0.001 0.000 2.127 962 L HA -0.188 4.153 4.340 0.001 0.000 0.211 962 L C 2.122 178.990 176.870 -0.003 0.000 1.089 962 L CA 1.352 56.190 54.840 -0.002 0.000 0.757 962 L CB -0.196 41.861 42.059 -0.003 0.000 0.899 962 L HN 0.153 nan 8.230 nan 0.000 0.434 963 T N -0.826 113.727 114.554 -0.003 0.000 2.812 963 T HA -0.132 4.219 4.350 0.001 0.000 0.264 963 T C 1.778 176.477 174.700 -0.002 0.000 1.042 963 T CA 0.979 63.077 62.100 -0.003 0.000 1.140 963 T CB -0.094 68.773 68.868 -0.003 0.000 0.870 963 T HN 0.308 nan 8.240 nan 0.000 0.445 964 E N 1.386 121.586 120.200 -0.000 0.000 2.077 964 E HA -0.128 4.223 4.350 0.001 0.000 0.193 964 E C 2.203 178.805 176.600 0.003 0.000 0.989 964 E CA 0.974 57.375 56.400 0.002 0.000 0.800 964 E CB -0.219 29.482 29.700 0.002 0.000 0.746 964 E HN 0.441 nan 8.360 nan 0.000 0.452 965 K N -0.146 120.255 120.400 0.002 0.000 2.160 965 K HA -0.174 4.147 4.320 0.001 0.000 0.206 965 K C 1.859 178.461 176.600 0.003 0.000 1.047 965 K CA 1.350 57.639 56.287 0.003 0.000 0.930 965 K CB 0.049 32.550 32.500 0.001 0.000 0.720 965 K HN 0.018 nan 8.250 nan 0.000 0.450 966 M N 0.896 120.495 119.600 -0.001 0.000 2.288 966 M HA -0.051 4.430 4.480 0.001 0.000 0.266 966 M C 1.962 178.262 176.300 0.001 0.000 1.072 966 M CA 1.274 56.572 55.300 -0.004 0.000 1.132 966 M CB -0.689 31.905 32.600 -0.010 0.000 1.386 966 M HN 0.133 nan 8.290 nan 0.000 0.432 967 K N 0.757 121.159 120.400 0.003 0.000 2.057 967 K HA -0.171 4.150 4.320 0.001 0.000 0.207 967 K C 1.860 178.468 176.600 0.013 0.000 1.049 967 K CA 1.379 57.670 56.287 0.007 0.000 0.931 967 K CB 0.113 32.617 32.500 0.005 0.000 0.714 967 K HN 0.250 nan 8.250 nan 0.000 0.440 968 K N -0.032 120.377 120.400 0.014 0.000 2.062 968 K HA -0.017 4.304 4.320 0.001 0.000 0.205 968 K C 2.150 178.770 176.600 0.032 0.000 1.051 968 K CA 0.929 57.228 56.287 0.020 0.000 0.941 968 K CB -0.087 32.423 32.500 0.016 0.000 0.719 968 K HN 0.193 nan 8.250 nan 0.000 0.440 969 A N 1.626 124.464 122.820 0.030 0.000 2.024 969 A HA -0.245 4.076 4.320 0.001 0.000 0.220 969 A C 2.021 179.652 177.584 0.078 0.000 1.164 969 A CA 1.728 53.793 52.037 0.046 0.000 0.643 969 A CB -0.367 18.644 19.000 0.019 0.000 0.806 969 A HN 0.445 nan 8.150 nan 0.000 0.451 970 E N -0.571 119.663 120.200 0.055 0.000 2.024 970 E HA -0.163 4.188 4.350 0.001 0.000 0.190 970 E C 1.833 178.487 176.600 0.091 0.000 0.974 970 E CA 0.900 57.344 56.400 0.073 0.000 0.810 970 E CB -0.177 29.543 29.700 0.033 0.000 0.775 970 E HN 0.399 nan 8.360 nan 0.000 0.453 971 E N 0.707 120.940 120.200 0.054 0.000 2.233 971 E HA -0.216 4.134 4.350 0.001 0.000 0.199 971 E C 1.643 178.268 176.600 0.042 0.000 1.004 971 E CA 1.577 58.001 56.400 0.040 0.000 0.819 971 E CB 0.032 29.747 29.700 0.025 0.000 0.738 971 E HN 0.397 nan 8.360 nan 0.000 0.478 972 E N -1.650 118.585 120.200 0.059 0.000 2.190 972 E HA -0.086 4.265 4.350 0.001 0.000 0.191 972 E C 1.421 178.050 176.600 0.048 0.000 0.978 972 E CA 0.329 56.756 56.400 0.045 0.000 0.839 972 E CB -0.102 29.628 29.700 0.050 0.000 0.787 972 E HN 0.304 nan 8.360 nan 0.000 0.473 973 Y N 1.978 122.274 120.300 -0.007 0.000 2.373 973 Y HA -0.089 4.462 4.550 0.001 0.000 0.293 973 Y C 1.758 177.652 175.900 -0.010 0.000 1.129 973 Y CA 1.169 59.264 58.100 -0.008 0.000 1.226 973 Y CB 0.274 38.730 38.460 -0.007 0.000 1.000 973 Y HN -0.143 nan 8.280 nan 0.000 0.549 974 K N -0.020 120.426 120.400 0.078 0.000 1.967 974 K HA -0.118 4.203 4.320 0.001 0.000 0.212 974 K C 1.739 178.314 176.600 -0.041 0.000 1.044 974 K CA 1.576 57.879 56.287 0.027 0.000 0.942 974 K CB -0.597 31.926 32.500 0.038 0.000 0.726 974 K HN 0.209 nan 8.250 nan 0.000 0.440 975 L N 1.365 122.569 121.223 -0.033 0.000 2.661 975 L HA -0.198 4.143 4.340 0.001 0.000 0.236 975 L C 2.025 178.846 176.870 -0.082 0.000 1.176 975 L CA 0.834 55.646 54.840 -0.046 0.000 0.836 975 L CB -0.306 41.735 42.059 -0.030 0.000 0.960 975 L HN 0.324 nan 8.230 nan 0.000 0.455 976 E N -0.280 119.838 120.200 -0.137 0.000 2.251 976 E HA -0.117 4.234 4.350 0.001 0.000 0.194 976 E C 2.139 178.612 176.600 -0.211 0.000 0.964 976 E CA 0.073 56.351 56.400 -0.203 0.000 0.868 976 E CB 0.351 29.845 29.700 -0.343 0.000 0.828 976 E HN 0.281 nan 8.360 nan 0.000 0.481 977 K N 1.009 121.290 120.400 -0.199 0.000 2.076 977 K HA -0.115 4.206 4.320 0.001 0.000 0.204 977 K C 2.056 178.599 176.600 -0.095 0.000 1.051 977 K CA 0.983 57.184 56.287 -0.142 0.000 0.949 977 K CB 0.072 32.519 32.500 -0.087 0.000 0.726 977 K HN -0.026 nan 8.250 nan 0.000 0.443 978 E N 0.854 121.009 120.200 -0.076 0.000 2.209 978 E HA -0.232 4.119 4.350 0.001 0.000 0.196 978 E C 1.351 177.913 176.600 -0.063 0.000 0.993 978 E CA 1.297 57.663 56.400 -0.057 0.000 0.819 978 E CB 0.204 29.879 29.700 -0.042 0.000 0.745 978 E HN 0.414 nan 8.360 nan 0.000 0.477 979 E N -0.173 119.982 120.200 -0.075 0.000 2.127 979 E HA -0.087 4.264 4.350 0.001 0.000 0.191 979 E C 1.943 178.491 176.600 -0.086 0.000 0.964 979 E CA 0.222 56.579 56.400 -0.072 0.000 0.832 979 E CB 0.127 29.787 29.700 -0.067 0.000 0.790 979 E HN 0.222 nan 8.360 nan 0.000 0.465 980 E N 0.994 121.133 120.200 -0.103 0.000 2.049 980 E HA -0.218 4.133 4.350 0.001 0.000 0.198 980 E C 1.997 178.516 176.600 -0.135 0.000 1.007 980 E CA 1.397 57.728 56.400 -0.115 0.000 0.809 980 E CB -0.027 29.599 29.700 -0.122 0.000 0.749 980 E HN 0.193 nan 8.360 nan 0.000 0.450 981 I N 0.236 120.732 120.570 -0.122 0.000 2.179 981 I HA -0.264 3.907 4.170 0.001 0.000 0.242 981 I C 2.538 178.576 176.117 -0.132 0.000 1.088 981 I CA 0.747 61.968 61.300 -0.133 0.000 1.357 981 I CB -0.345 37.599 38.000 -0.093 0.000 1.051 981 I HN 0.103 nan 8.210 nan 0.000 0.409 982 S N 1.039 116.681 115.700 -0.096 0.000 2.398 982 S HA -0.247 4.223 4.470 0.001 0.000 0.220 982 S C 1.683 176.231 174.600 -0.085 0.000 1.038 982 S CA 2.055 60.209 58.200 -0.076 0.000 1.080 982 S CB -0.738 62.428 63.200 -0.057 0.000 1.039 982 S HN 0.488 nan 8.310 nan 0.000 0.419 983 N N 1.124 119.774 118.700 -0.084 0.000 2.272 983 N HA -0.104 4.636 4.740 0.001 0.000 0.185 983 N C 1.850 177.290 175.510 -0.116 0.000 1.014 983 N CA 0.870 53.876 53.050 -0.073 0.000 0.870 983 N CB -0.255 38.197 38.487 -0.058 0.000 0.975 983 N HN 0.305 nan 8.380 nan 0.000 0.433 984 L N 1.770 122.864 121.223 -0.217 0.000 1.973 984 L HA -0.154 4.187 4.340 0.001 0.000 0.208 984 L C 2.076 178.662 176.870 -0.473 0.000 1.073 984 L CA 1.527 56.083 54.840 -0.473 0.000 0.746 984 L CB -0.154 41.569 42.059 -0.559 0.000 0.891 984 L HN -0.015 nan 8.230 nan 0.000 0.433 985 K N -0.033 120.194 120.400 -0.289 0.000 2.152 985 K HA -0.176 4.145 4.320 0.001 0.000 0.206 985 K C 2.043 178.635 176.600 -0.013 0.000 1.048 985 K CA 1.176 57.390 56.287 -0.122 0.000 0.933 985 K CB -0.307 32.148 32.500 -0.076 0.000 0.721 985 K HN 0.530 nan 8.250 nan 0.000 0.447 986 A N 1.688 124.491 122.820 -0.029 0.000 1.865 986 A HA -0.183 4.138 4.320 0.001 0.000 0.217 986 A C 2.406 180.030 177.584 0.067 0.000 1.191 986 A CA 2.102 54.147 52.037 0.013 0.000 0.623 986 A CB -0.805 18.193 19.000 -0.004 0.000 0.826 986 A HN 0.345 nan 8.150 nan 0.000 0.444 987 A N -1.291 121.594 122.820 0.107 0.000 1.872 987 A HA 0.090 4.410 4.320 0.001 0.000 0.214 987 A C 1.673 179.441 177.584 0.306 0.000 1.187 987 A CA 1.308 53.462 52.037 0.196 0.000 0.614 987 A CB -0.728 18.421 19.000 0.248 0.000 0.826 987 A HN 0.431 nan 8.150 nan 0.000 0.442 988 F N 0.497 120.444 119.950 -0.004 0.000 2.724 988 F HA 0.150 4.677 4.527 0.000 0.000 0.297 988 F C 2.443 178.241 175.800 -0.003 0.000 1.200 988 F CA 0.818 58.816 58.000 -0.003 0.000 1.468 988 F CB -1.007 37.991 39.000 -0.003 0.000 1.116 988 F HN 0.514 nan 8.300 nan 0.000 0.599 989 E N 0.568 120.872 120.200 0.174 0.000 2.367 989 E HA 0.004 4.355 4.350 0.001 0.000 0.204 989 E C 1.757 178.393 176.600 0.060 0.000 0.840 989 E CA 0.673 57.129 56.400 0.093 0.000 1.051 989 E CB -0.351 29.390 29.700 0.068 0.000 1.051 989 E HN 0.392 nan 8.360 nan 0.000 0.509 990 K N 0.614 121.052 120.400 0.063 0.000 2.459 990 K HA 0.125 4.445 4.320 0.001 0.000 0.193 990 K C 1.644 178.261 176.600 0.028 0.000 1.030 990 K CA 0.991 57.301 56.287 0.039 0.000 1.026 990 K CB 0.353 32.876 32.500 0.039 0.000 0.809 990 K HN 0.197 nan 8.250 nan 0.000 0.504 991 N N 0.927 119.646 118.700 0.033 0.000 2.290 991 N HA -0.005 4.735 4.740 0.001 0.000 0.179 991 N C 1.435 176.932 175.510 -0.022 0.000 1.016 991 N CA 0.909 53.953 53.050 -0.010 0.000 0.871 991 N CB 0.108 38.561 38.487 -0.057 0.000 0.987 991 N HN 0.387 nan 8.380 nan 0.000 0.431 992 I N 0.704 121.271 120.570 -0.006 0.000 2.400 992 I HA -0.136 4.035 4.170 0.001 0.000 0.248 992 I C 1.390 177.506 176.117 -0.002 0.000 1.109 992 I CA 0.798 62.093 61.300 -0.008 0.000 1.425 992 I CB -0.146 37.856 38.000 0.004 0.000 1.094 992 I HN 0.010 nan 8.210 nan 0.000 0.425 993 N N 0.658 119.363 118.700 0.007 0.000 2.272 993 N HA -0.157 4.584 4.740 0.001 0.000 0.185 993 N C 1.642 177.153 175.510 0.001 0.000 1.014 993 N CA 1.745 54.799 53.050 0.006 0.000 0.870 993 N CB -0.356 38.138 38.487 0.010 0.000 0.975 993 N HN 0.405 nan 8.380 nan 0.000 0.433 994 T N 1.410 115.964 114.554 -0.001 0.000 2.701 994 T HA -0.065 4.286 4.350 0.001 0.000 0.263 994 T C 1.611 176.306 174.700 -0.008 0.000 1.040 994 T CA 0.899 62.996 62.100 -0.004 0.000 1.147 994 T CB -0.009 68.855 68.868 -0.007 0.000 0.865 994 T HN 0.237 nan 8.240 nan 0.000 0.426 995 E N 0.873 121.065 120.200 -0.013 0.000 2.106 995 E HA -0.090 4.261 4.350 0.001 0.000 0.192 995 E C 2.315 178.909 176.600 -0.010 0.000 0.984 995 E CA 0.707 57.099 56.400 -0.015 0.000 0.806 995 E CB -0.215 29.472 29.700 -0.022 0.000 0.750 995 E HN 0.396 nan 8.360 nan 0.000 0.458 996 R N 0.583 121.079 120.500 -0.007 0.000 2.092 996 R HA -0.082 4.258 4.340 0.001 0.000 0.231 996 R C 2.124 178.422 176.300 -0.003 0.000 1.119 996 R CA 1.657 57.755 56.100 -0.004 0.000 0.970 996 R CB -0.070 30.230 30.300 -0.001 0.000 0.864 996 R HN 0.021 nan 8.270 nan 0.000 0.440 997 T N 1.187 115.739 114.554 -0.003 0.000 2.812 997 T HA -0.044 4.307 4.350 0.001 0.000 0.264 997 T C 1.724 176.422 174.700 -0.003 0.000 1.042 997 T CA 1.159 63.257 62.100 -0.002 0.000 1.140 997 T CB -0.048 68.820 68.868 -0.001 0.000 0.870 997 T HN 0.167 nan 8.240 nan 0.000 0.445 998 L N 0.813 122.033 121.223 -0.005 0.000 2.141 998 L HA -0.025 4.316 4.340 0.001 0.000 0.209 998 L C 2.688 179.555 176.870 -0.005 0.000 1.094 998 L CA 1.153 55.990 54.840 -0.005 0.000 0.763 998 L CB -0.462 41.593 42.059 -0.007 0.000 0.908 998 L HN 0.199 nan 8.230 nan 0.000 0.437 999 K N 0.038 120.434 120.400 -0.006 0.000 2.002 999 K HA -0.166 4.155 4.320 0.001 0.000 0.209 999 K C 2.037 178.635 176.600 -0.004 0.000 1.048 999 K CA 1.966 58.250 56.287 -0.005 0.000 0.930 999 K CB -0.135 32.362 32.500 -0.006 0.000 0.714 999 K HN 0.154 nan 8.250 nan 0.000 0.438 1000 T N 1.788 116.340 114.554 -0.003 0.000 2.684 1000 T HA -0.143 4.208 4.350 0.001 0.000 0.267 1000 T C 1.897 176.596 174.700 -0.002 0.000 1.036 1000 T CA 1.275 63.374 62.100 -0.002 0.000 1.148 1000 T CB -0.168 68.699 68.868 -0.001 0.000 0.863 1000 T HN 0.294 nan 8.240 nan 0.000 0.436 1001 Q N 0.743 120.542 119.800 -0.002 0.000 2.096 1001 Q HA -0.014 4.326 4.340 0.001 0.000 0.204 1001 Q C 2.715 178.714 176.000 -0.002 0.000 0.982 1001 Q CA 1.679 57.480 55.803 -0.002 0.000 0.850 1001 Q CB -0.829 27.907 28.738 -0.002 0.000 0.901 1001 Q HN 0.590 nan 8.270 nan 0.000 0.422 1002 A N 0.331 123.149 122.820 -0.003 0.000 1.877 1002 A HA -0.125 4.196 4.320 0.001 0.000 0.216 1002 A C 2.492 180.075 177.584 -0.003 0.000 1.186 1002 A CA 1.564 53.599 52.037 -0.003 0.000 0.620 1002 A CB -0.791 18.207 19.000 -0.004 0.000 0.822 1002 A HN 0.202 nan 8.150 nan 0.000 0.443 1003 V N 1.175 121.088 119.914 -0.003 0.000 2.255 1003 V HA -0.307 3.814 4.120 0.001 0.000 0.247 1003 V C 2.326 178.418 176.094 -0.002 0.000 1.051 1003 V CA 2.325 64.624 62.300 -0.002 0.000 1.018 1003 V CB -1.006 30.816 31.823 -0.002 0.000 0.641 1003 V HN 0.578 nan 8.190 nan 0.000 0.445 1004 N N 0.079 118.778 118.700 -0.002 0.000 2.166 1004 N HA -0.184 4.556 4.740 0.001 0.000 0.186 1004 N C 1.799 177.308 175.510 -0.001 0.000 1.019 1004 N CA 1.348 54.397 53.050 -0.001 0.000 0.856 1004 N CB -0.393 38.094 38.487 -0.001 0.000 0.993 1004 N HN 0.389 nan 8.380 nan 0.000 0.426 1005 K N 1.220 121.619 120.400 -0.001 0.000 2.097 1005 K HA 0.098 4.419 4.320 0.001 0.000 0.205 1005 K C 1.949 178.548 176.600 -0.001 0.000 1.050 1005 K CA 0.525 56.811 56.287 -0.001 0.000 0.938 1005 K CB -0.439 32.060 32.500 -0.002 0.000 0.718 1005 K HN 0.117 nan 8.250 nan 0.000 0.442 1006 L N -0.266 120.956 121.223 -0.002 0.000 2.046 1006 L HA -0.152 4.188 4.340 0.001 0.000 0.208 1006 L C 2.157 179.026 176.870 -0.001 0.000 1.077 1006 L CA 1.439 56.278 54.840 -0.002 0.000 0.747 1006 L CB -0.474 41.584 42.059 -0.002 0.000 0.896 1006 L HN 0.331 nan 8.230 nan 0.000 0.432 1007 A N -0.125 122.694 122.820 -0.001 0.000 1.841 1007 A HA -0.294 4.027 4.320 0.001 0.000 0.214 1007 A C 2.139 179.722 177.584 -0.001 0.000 1.195 1007 A CA 1.787 53.824 52.037 -0.001 0.000 0.611 1007 A CB -0.743 18.257 19.000 -0.001 0.000 0.835 1007 A HN 0.565 nan 8.150 nan 0.000 0.443 1008 E N -0.282 119.918 120.200 -0.001 0.000 2.065 1008 E HA -0.240 4.111 4.350 0.001 0.000 0.201 1008 E C 1.828 178.427 176.600 -0.001 0.000 1.016 1008 E CA 1.899 58.298 56.400 -0.001 0.000 0.818 1008 E CB -0.250 29.449 29.700 -0.001 0.000 0.749 1008 E HN 0.461 nan 8.360 nan 0.000 0.453 1009 I N 0.650 121.220 120.570 -0.001 0.000 2.252 1009 I HA -0.231 3.940 4.170 0.001 0.000 0.245 1009 I C 2.479 178.595 176.117 -0.001 0.000 1.102 1009 I CA 1.169 62.469 61.300 -0.001 0.000 1.385 1009 I CB -0.959 37.040 38.000 -0.001 0.000 1.064 1009 I HN 0.358 nan 8.210 nan 0.000 0.414 1010 M N -0.355 119.245 119.600 -0.001 0.000 2.236 1010 M HA -0.064 4.417 4.480 0.001 0.000 0.266 1010 M C 1.077 177.377 176.300 -0.001 0.000 1.070 1010 M CA 0.486 55.786 55.300 -0.001 0.000 1.137 1010 M CB -1.446 31.154 32.600 -0.001 0.000 1.378 1010 M HN 0.239 nan 8.290 nan 0.000 0.426 1011 N N 1.355 120.055 118.700 -0.001 0.000 2.468 1011 N HA -0.010 4.731 4.740 0.001 0.000 0.265 1011 N C 0.668 176.178 175.510 -0.001 0.000 1.199 1011 N CA -0.098 52.951 53.050 -0.001 0.000 0.928 1011 N CB 0.892 39.379 38.487 -0.001 0.000 1.059 1011 N HN 0.202 nan 8.380 nan 0.000 0.467 1012 R N 2.651 123.151 120.500 -0.001 0.000 2.210 1012 R HA 0.029 4.370 4.340 0.001 0.000 0.203 1012 R C 0.824 177.123 176.300 -0.000 0.000 1.010 1012 R CA 0.637 56.737 56.100 -0.000 0.000 1.008 1012 R CB 0.152 30.451 30.300 -0.000 0.000 0.923 1012 R HN 0.457 nan 8.270 nan 0.000 0.469 1013 K N 1.057 121.457 120.400 -0.000 0.000 2.551 1013 K HA 0.039 4.360 4.320 0.001 0.000 0.204 1013 K C -0.558 176.042 176.600 -0.000 0.000 1.033 1013 K CA 0.091 56.378 56.287 -0.000 0.000 1.187 1013 K CB 0.067 32.567 32.500 -0.000 0.000 0.900 1013 K HN 0.104 nan 8.250 nan 0.000 0.499 1014 D N 0.000 120.400 120.400 -0.000 0.000 6.856 1014 D HA 0.000 4.641 4.640 0.001 0.000 0.175 1014 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1014 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 1014 D HN 0.000 nan 8.370 nan 0.000 0.683