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_X DATA FIRST_RESID 945 DATA SEQUENCE GSMLTKDIEI LRRENEELTE KMKKAEEEYK LEKEEEISNL KAAFEKNINT DATA SEQUENCE ERTLKTQAVN KLAEIMNRK 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 3.959 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 0.444 116.144 115.700 -0.000 0.000 2.565 946 S HA 0.304 4.773 4.470 -0.001 0.000 0.276 946 S C 1.628 176.228 174.600 -0.000 0.000 1.326 946 S CA 0.092 58.292 58.200 -0.000 0.000 1.045 946 S CB 1.452 64.652 63.200 -0.000 0.000 0.918 946 S HN 0.794 nan 8.310 nan 0.000 0.505 947 M N 2.547 122.147 119.600 -0.000 0.000 2.175 947 M HA -0.040 4.439 4.480 -0.001 0.000 0.264 947 M C 1.741 178.041 176.300 -0.000 0.000 1.063 947 M CA 1.379 56.679 55.300 -0.000 0.000 1.119 947 M CB -0.391 32.209 32.600 -0.000 0.000 1.377 947 M HN 0.898 nan 8.290 nan 0.000 0.415 948 L N -0.116 121.107 121.223 -0.000 0.000 2.013 948 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 948 L C 2.180 179.049 176.870 -0.001 0.000 1.073 948 L CA 2.024 56.864 54.840 -0.000 0.000 0.753 948 L CB -0.719 41.340 42.059 -0.000 0.000 0.890 948 L HN 0.352 nan 8.230 nan 0.000 0.432 949 T N -0.663 113.891 114.554 -0.000 0.000 2.699 949 T HA -0.274 4.075 4.350 -0.001 0.000 0.268 949 T C 1.814 176.514 174.700 -0.001 0.000 1.036 949 T CA 1.935 64.034 62.100 -0.001 0.000 1.147 949 T CB -0.108 68.760 68.868 -0.000 0.000 0.862 949 T HN 0.152 nan 8.240 nan 0.000 0.446 950 K N 1.078 121.478 120.400 -0.000 0.000 2.031 950 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 950 K C 1.971 178.570 176.600 -0.000 0.000 1.049 950 K CA 1.313 57.600 56.287 -0.000 0.000 0.939 950 K CB -0.358 32.142 32.500 -0.000 0.000 0.717 950 K HN 0.138 nan 8.250 nan 0.000 0.438 951 D N 0.337 120.737 120.400 -0.000 0.000 2.149 951 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 951 D C 1.907 178.207 176.300 -0.001 0.000 0.990 951 D CA 1.224 55.223 54.000 -0.001 0.000 0.839 951 D CB -0.054 40.746 40.800 -0.001 0.000 0.948 951 D HN 0.287 nan 8.370 nan 0.000 0.460 952 I N 1.238 121.808 120.570 -0.001 0.000 2.163 952 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 952 I C 2.919 179.036 176.117 -0.001 0.000 1.081 952 I CA 1.676 62.975 61.300 -0.001 0.000 1.353 952 I CB -0.547 37.452 38.000 -0.001 0.000 1.054 952 I HN 0.021 nan 8.210 nan 0.000 0.407 953 E N 1.361 121.560 120.200 -0.001 0.000 2.058 953 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 953 E C 1.991 178.590 176.600 -0.001 0.000 0.997 953 E CA 1.840 58.240 56.400 -0.001 0.000 0.801 953 E CB -1.148 28.551 29.700 -0.001 0.000 0.746 953 E HN 0.560 nan 8.360 nan 0.000 0.450 954 I N -0.217 120.353 120.570 -0.001 0.000 2.454 954 I HA -0.185 3.984 4.170 -0.001 0.000 0.254 954 I C 2.708 178.825 176.117 -0.001 0.000 1.156 954 I CA 0.954 62.254 61.300 -0.001 0.000 1.433 954 I CB -0.010 37.990 38.000 -0.000 0.000 1.082 954 I HN 0.255 nan 8.210 nan 0.000 0.432 955 L N 0.056 121.279 121.223 -0.001 0.000 2.131 955 L HA -0.097 4.243 4.340 -0.001 0.000 0.206 955 L C 2.656 179.525 176.870 -0.002 0.000 1.087 955 L CA 1.004 55.843 54.840 -0.002 0.000 0.767 955 L CB -0.270 41.788 42.059 -0.002 0.000 0.917 955 L HN 0.127 nan 8.230 nan 0.000 0.441 956 R N -0.665 119.834 120.500 -0.002 0.000 2.189 956 R HA -0.144 4.195 4.340 -0.001 0.000 0.223 956 R C 2.169 178.468 176.300 -0.002 0.000 1.092 956 R CA 0.743 56.841 56.100 -0.002 0.000 0.989 956 R CB -0.165 30.134 30.300 -0.002 0.000 0.876 956 R HN 0.347 nan 8.270 nan 0.000 0.457 957 R N 1.253 121.752 120.500 -0.002 0.000 2.080 957 R HA -0.060 4.279 4.340 -0.001 0.000 0.222 957 R C 1.575 177.874 176.300 -0.002 0.000 1.107 957 R CA 1.043 57.142 56.100 -0.002 0.000 0.980 957 R CB 0.165 30.464 30.300 -0.001 0.000 0.879 957 R HN 0.160 nan 8.270 nan 0.000 0.439 958 E N 0.286 120.485 120.200 -0.002 0.000 2.051 958 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 958 E C 1.666 178.264 176.600 -0.003 0.000 0.991 958 E CA 1.556 57.955 56.400 -0.002 0.000 0.799 958 E CB -0.041 29.658 29.700 -0.002 0.000 0.748 958 E HN 0.342 nan 8.360 nan 0.000 0.449 959 N N 0.541 119.239 118.700 -0.004 0.000 2.289 959 N HA -0.174 4.565 4.740 -0.001 0.000 0.184 959 N C 1.546 177.053 175.510 -0.006 0.000 1.016 959 N CA 0.957 54.004 53.050 -0.005 0.000 0.872 959 N CB 0.020 38.504 38.487 -0.005 0.000 0.973 959 N HN 0.222 nan 8.380 nan 0.000 0.433 960 E N 0.775 120.972 120.200 -0.005 0.000 2.051 960 E HA -0.092 4.257 4.350 -0.001 0.000 0.189 960 E C 1.166 177.763 176.600 -0.005 0.000 0.979 960 E CA 0.726 57.123 56.400 -0.005 0.000 0.803 960 E CB 0.105 29.803 29.700 -0.003 0.000 0.761 960 E HN 0.399 nan 8.360 nan 0.000 0.451 961 E N 0.720 120.917 120.200 -0.004 0.000 2.204 961 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 961 E C 2.204 178.801 176.600 -0.004 0.000 0.989 961 E CA 0.389 56.788 56.400 -0.003 0.000 0.824 961 E CB 0.004 29.703 29.700 -0.001 0.000 0.756 961 E HN 0.317 nan 8.360 nan 0.000 0.477 962 L N 0.815 122.035 121.223 -0.006 0.000 2.093 962 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 962 L C 2.050 178.913 176.870 -0.012 0.000 1.085 962 L CA 1.193 56.028 54.840 -0.009 0.000 0.755 962 L CB -0.135 41.918 42.059 -0.009 0.000 0.904 962 L HN 0.135 nan 8.230 nan 0.000 0.435 963 T N -1.106 113.441 114.554 -0.012 0.000 2.962 963 T HA -0.194 4.155 4.350 -0.001 0.000 0.270 963 T C 1.568 176.260 174.700 -0.013 0.000 1.088 963 T CA 1.086 63.178 62.100 -0.014 0.000 1.127 963 T CB -0.012 68.849 68.868 -0.011 0.000 0.883 963 T HN 0.381 nan 8.240 nan 0.000 0.493 964 E N 0.398 120.592 120.200 -0.009 0.000 2.447 964 E HA 0.104 4.453 4.350 -0.001 0.000 0.195 964 E C 1.759 178.355 176.600 -0.007 0.000 1.028 964 E CA 0.279 56.675 56.400 -0.007 0.000 0.876 964 E CB 0.208 29.906 29.700 -0.003 0.000 0.885 964 E HN 0.225 nan 8.360 nan 0.000 0.500 965 K N 0.017 120.412 120.400 -0.009 0.000 2.446 965 K HA 0.136 4.455 4.320 -0.001 0.000 0.203 965 K C 1.043 177.630 176.600 -0.022 0.000 1.027 965 K CA -0.024 56.258 56.287 -0.009 0.000 1.166 965 K CB 0.350 32.846 32.500 -0.006 0.000 0.869 965 K HN 0.114 nan 8.250 nan 0.000 0.504 966 M N -1.165 118.418 119.600 -0.028 0.000 2.902 966 M HA 0.083 4.562 4.480 -0.001 0.000 0.225 966 M C 1.536 177.809 176.300 -0.044 0.000 1.711 966 M CA 0.245 55.516 55.300 -0.048 0.000 1.213 966 M CB 0.083 32.656 32.600 -0.045 0.000 1.265 966 M HN -0.092 nan 8.290 nan 0.000 0.577 967 K N 1.256 121.639 120.400 -0.027 0.000 2.103 967 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 967 K C 1.167 177.761 176.600 -0.009 0.000 1.048 967 K CA 1.237 57.513 56.287 -0.019 0.000 0.930 967 K CB -0.018 32.475 32.500 -0.011 0.000 0.716 967 K HN 0.267 nan 8.250 nan 0.000 0.444 968 K N -0.634 119.763 120.400 -0.004 0.000 2.410 968 K HA 0.154 4.473 4.320 -0.001 0.000 0.200 968 K C 1.164 177.775 176.600 0.019 0.000 1.023 968 K CA 0.012 56.305 56.287 0.009 0.000 1.149 968 K CB 0.940 33.446 32.500 0.010 0.000 0.859 968 K HN 0.061 nan 8.250 nan 0.000 0.514 969 A N 1.617 124.437 122.820 -0.000 0.000 1.963 969 A HA -0.065 4.255 4.320 -0.001 0.000 0.207 969 A C 2.010 179.591 177.584 -0.004 0.000 1.243 969 A CA 0.268 52.306 52.037 0.001 0.000 0.728 969 A CB 0.023 18.985 19.000 -0.063 0.000 0.895 969 A HN 0.341 nan 8.150 nan 0.000 0.467 970 E N 0.494 120.663 120.200 -0.052 0.000 2.046 970 E HA -0.186 4.163 4.350 -0.001 0.000 0.190 970 E C 1.513 178.144 176.600 0.051 0.000 0.982 970 E CA 1.203 57.580 56.400 -0.040 0.000 0.800 970 E CB -0.538 29.129 29.700 -0.055 0.000 0.756 970 E HN 0.647 nan 8.360 nan 0.000 0.449 971 E N 0.932 121.154 120.200 0.036 0.000 2.209 971 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 971 E C 1.992 178.633 176.600 0.070 0.000 0.993 971 E CA 1.294 57.720 56.400 0.044 0.000 0.819 971 E CB -0.001 29.716 29.700 0.028 0.000 0.745 971 E HN 0.434 nan 8.360 nan 0.000 0.477 972 E N -0.026 120.234 120.200 0.100 0.000 2.014 972 E HA -0.166 4.183 4.350 -0.001 0.000 0.190 972 E C 1.402 178.105 176.600 0.171 0.000 0.980 972 E CA 0.539 57.015 56.400 0.126 0.000 0.807 972 E CB -0.138 29.654 29.700 0.153 0.000 0.770 972 E HN 0.198 nan 8.360 nan 0.000 0.451 973 Y N 1.356 121.658 120.300 0.003 0.000 2.617 973 Y HA -0.220 4.329 4.550 -0.001 0.000 0.284 973 Y C 2.145 178.047 175.900 0.005 0.000 1.162 973 Y CA 1.351 59.453 58.100 0.004 0.000 1.399 973 Y CB -0.301 38.161 38.460 0.004 0.000 0.962 973 Y HN 0.096 nan 8.280 nan 0.000 0.576 974 K N 0.187 120.671 120.400 0.140 0.000 2.007 974 K HA -0.135 4.184 4.320 -0.001 0.000 0.206 974 K C 2.137 178.762 176.600 0.042 0.000 1.047 974 K CA 1.058 57.392 56.287 0.079 0.000 0.937 974 K CB -0.412 32.124 32.500 0.060 0.000 0.718 974 K HN 0.365 nan 8.250 nan 0.000 0.438 975 L N 1.381 122.623 121.223 0.031 0.000 2.079 975 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 975 L C 2.437 179.303 176.870 -0.007 0.000 1.081 975 L CA 1.690 56.537 54.840 0.011 0.000 0.752 975 L CB -0.368 41.696 42.059 0.008 0.000 0.896 975 L HN 0.379 nan 8.230 nan 0.000 0.433 976 E N 0.452 120.635 120.200 -0.028 0.000 2.021 976 E HA -0.351 3.998 4.350 -0.001 0.000 0.200 976 E C 2.171 178.746 176.600 -0.041 0.000 1.015 976 E CA 2.001 58.360 56.400 -0.068 0.000 0.824 976 E CB -0.235 29.366 29.700 -0.165 0.000 0.762 976 E HN 0.495 nan 8.360 nan 0.000 0.454 977 K N 0.246 120.633 120.400 -0.021 0.000 2.288 977 K HA -0.149 4.170 4.320 -0.001 0.000 0.201 977 K C 2.053 178.660 176.600 0.011 0.000 1.048 977 K CA 1.220 57.508 56.287 0.001 0.000 0.956 977 K CB 0.039 32.554 32.500 0.025 0.000 0.746 977 K HN 0.169 nan 8.250 nan 0.000 0.461 978 E N -0.065 120.142 120.200 0.012 0.000 2.170 978 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 978 E C 1.954 178.561 176.600 0.011 0.000 0.981 978 E CA 1.015 57.424 56.400 0.015 0.000 0.830 978 E CB 0.253 29.964 29.700 0.018 0.000 0.775 978 E HN 0.417 nan 8.360 nan 0.000 0.470 979 E N 1.231 121.434 120.200 0.005 0.000 2.051 979 E HA -0.146 4.203 4.350 -0.001 0.000 0.189 979 E C 1.622 178.225 176.600 0.004 0.000 0.979 979 E CA 1.024 57.425 56.400 0.003 0.000 0.803 979 E CB -0.729 28.968 29.700 -0.004 0.000 0.761 979 E HN 0.389 nan 8.360 nan 0.000 0.451 980 E N -0.290 119.911 120.200 0.001 0.000 2.331 980 E HA -0.124 4.225 4.350 -0.001 0.000 0.199 980 E C 2.018 178.632 176.600 0.023 0.000 1.008 980 E CA 1.399 57.802 56.400 0.005 0.000 0.843 980 E CB -0.330 29.368 29.700 -0.003 0.000 0.761 980 E HN 0.811 nan 8.360 nan 0.000 0.507 981 I N -3.343 117.243 120.570 0.026 0.000 4.032 981 I HA 0.094 4.263 4.170 -0.001 0.000 0.313 981 I C 1.970 178.112 176.117 0.042 0.000 1.272 981 I CA 0.337 61.663 61.300 0.042 0.000 1.307 981 I CB 0.025 38.046 38.000 0.035 0.000 1.155 981 I HN -0.061 nan 8.210 nan 0.000 0.431 982 S N 1.850 117.567 115.700 0.028 0.000 2.537 982 S HA -0.121 4.348 4.470 -0.001 0.000 0.240 982 S C 1.421 176.037 174.600 0.025 0.000 0.981 982 S CA 1.156 59.370 58.200 0.025 0.000 0.948 982 S CB -0.939 62.271 63.200 0.016 0.000 0.759 982 S HN 0.836 nan 8.310 nan 0.000 0.531 983 N N -0.122 118.595 118.700 0.027 0.000 2.129 983 N HA 0.064 4.804 4.740 -0.001 0.000 0.222 983 N C 1.340 176.867 175.510 0.029 0.000 1.303 983 N CA -0.027 53.034 53.050 0.019 0.000 0.897 983 N CB -0.254 38.234 38.487 0.002 0.000 1.093 983 N HN 0.354 nan 8.380 nan 0.000 0.501 984 L N 1.682 122.942 121.223 0.062 0.000 2.313 984 L HA 0.165 4.504 4.340 -0.001 0.000 0.214 984 L C 2.155 179.176 176.870 0.252 0.000 1.119 984 L CA 1.314 56.228 54.840 0.123 0.000 0.809 984 L CB -0.073 42.077 42.059 0.150 0.000 0.933 984 L HN 0.036 nan 8.230 nan 0.000 0.449 985 K N -0.947 119.556 120.400 0.172 0.000 2.063 985 K HA 0.137 4.456 4.320 -0.001 0.000 0.204 985 K C 2.053 178.740 176.600 0.145 0.000 1.039 985 K CA 0.880 57.277 56.287 0.184 0.000 0.957 985 K CB -0.373 32.185 32.500 0.096 0.000 0.764 985 K HN 0.277 nan 8.250 nan 0.000 0.447 986 A N 1.592 124.459 122.820 0.078 0.000 2.084 986 A HA -0.169 4.150 4.320 -0.001 0.000 0.221 986 A C 2.200 179.803 177.584 0.030 0.000 1.161 986 A CA 1.982 54.047 52.037 0.047 0.000 0.653 986 A CB -0.580 18.436 19.000 0.026 0.000 0.802 986 A HN 0.378 nan 8.150 nan 0.000 0.457 987 A N -1.698 121.130 122.820 0.014 0.000 1.903 987 A HA 0.231 4.551 4.320 -0.001 0.000 0.213 987 A C 1.827 179.354 177.584 -0.095 0.000 1.185 987 A CA 0.851 52.843 52.037 -0.076 0.000 0.628 987 A CB -0.511 18.392 19.000 -0.161 0.000 0.830 987 A HN 0.450 nan 8.150 nan 0.000 0.446 988 F N 0.290 120.239 119.950 -0.002 0.000 2.451 988 F HA -0.055 4.471 4.527 -0.000 0.000 0.299 988 F C 2.287 178.086 175.800 -0.001 0.000 1.101 988 F CA 1.419 59.418 58.000 -0.001 0.000 1.436 988 F CB 0.188 39.188 39.000 -0.001 0.000 1.074 988 F HN 0.425 nan 8.300 nan 0.000 0.553 989 E N 0.892 121.187 120.200 0.158 0.000 2.021 989 E HA -0.219 4.130 4.350 -0.001 0.000 0.189 989 E C 2.324 178.958 176.600 0.056 0.000 0.980 989 E CA 0.882 57.339 56.400 0.094 0.000 0.803 989 E CB -0.141 29.598 29.700 0.066 0.000 0.766 989 E HN 0.234 nan 8.360 nan 0.000 0.449 990 K N 0.604 121.023 120.400 0.031 0.000 2.089 990 K HA -0.253 4.066 4.320 -0.001 0.000 0.210 990 K C 2.101 178.708 176.600 0.012 0.000 1.048 990 K CA 1.762 58.056 56.287 0.012 0.000 0.926 990 K CB -0.222 32.273 32.500 -0.007 0.000 0.714 990 K HN 0.100 nan 8.250 nan 0.000 0.448 991 N N 0.703 119.410 118.700 0.012 0.000 2.381 991 N HA -0.095 4.644 4.740 -0.001 0.000 0.182 991 N C 1.515 177.051 175.510 0.043 0.000 1.025 991 N CA 0.973 54.032 53.050 0.015 0.000 0.888 991 N CB 0.103 38.587 38.487 -0.004 0.000 0.965 991 N HN 0.354 nan 8.380 nan 0.000 0.438 992 I N 0.102 120.708 120.570 0.060 0.000 3.526 992 I HA -0.020 4.149 4.170 -0.001 0.000 0.294 992 I C 2.124 178.263 176.117 0.036 0.000 1.229 992 I CA 0.478 61.812 61.300 0.056 0.000 1.408 992 I CB -0.462 37.581 38.000 0.071 0.000 1.127 992 I HN 0.111 nan 8.210 nan 0.000 0.439 993 N N 0.652 119.371 118.700 0.031 0.000 2.512 993 N HA -0.102 4.637 4.740 -0.001 0.000 0.183 993 N C 1.737 177.256 175.510 0.016 0.000 1.073 993 N CA 1.717 54.779 53.050 0.021 0.000 0.911 993 N CB -0.606 37.892 38.487 0.019 0.000 0.964 993 N HN 0.257 nan 8.380 nan 0.000 0.447 994 T N -0.306 114.258 114.554 0.016 0.000 2.925 994 T HA -0.002 4.347 4.350 -0.001 0.000 0.245 994 T C 1.471 176.179 174.700 0.012 0.000 1.025 994 T CA 0.599 62.705 62.100 0.011 0.000 1.149 994 T CB -0.035 68.837 68.868 0.007 0.000 0.866 994 T HN 0.420 nan 8.240 nan 0.000 0.437 995 E N 1.334 121.544 120.200 0.017 0.000 2.106 995 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 995 E C 2.273 178.882 176.600 0.015 0.000 0.984 995 E CA 0.741 57.151 56.400 0.016 0.000 0.806 995 E CB -0.161 29.552 29.700 0.022 0.000 0.750 995 E HN 0.351 nan 8.360 nan 0.000 0.458 996 R N 0.578 121.087 120.500 0.016 0.000 2.092 996 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 996 R C 2.127 178.433 176.300 0.010 0.000 1.119 996 R CA 1.658 57.766 56.100 0.013 0.000 0.970 996 R CB -0.073 30.236 30.300 0.015 0.000 0.864 996 R HN 0.020 nan 8.270 nan 0.000 0.440 997 T N 1.191 115.751 114.554 0.010 0.000 2.777 997 T HA -0.045 4.305 4.350 -0.001 0.000 0.266 997 T C 1.721 176.424 174.700 0.006 0.000 1.040 997 T CA 1.155 63.259 62.100 0.007 0.000 1.141 997 T CB -0.046 68.826 68.868 0.007 0.000 0.868 997 T HN 0.168 nan 8.240 nan 0.000 0.444 998 L N 0.794 122.021 121.223 0.007 0.000 2.141 998 L HA -0.021 4.318 4.340 -0.001 0.000 0.209 998 L C 2.685 179.558 176.870 0.006 0.000 1.094 998 L CA 1.142 55.986 54.840 0.006 0.000 0.763 998 L CB -0.454 41.608 42.059 0.006 0.000 0.908 998 L HN 0.197 nan 8.230 nan 0.000 0.437 999 K N 0.037 120.441 120.400 0.007 0.000 2.001 999 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 999 K C 2.038 178.641 176.600 0.005 0.000 1.048 999 K CA 1.952 58.242 56.287 0.006 0.000 0.932 999 K CB -0.133 32.371 32.500 0.007 0.000 0.715 999 K HN 0.150 nan 8.250 nan 0.000 0.437 1000 T N 1.806 116.364 114.554 0.005 0.000 2.684 1000 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 1000 T C 1.898 176.600 174.700 0.004 0.000 1.036 1000 T CA 1.288 63.391 62.100 0.005 0.000 1.148 1000 T CB -0.169 68.701 68.868 0.005 0.000 0.863 1000 T HN 0.294 nan 8.240 nan 0.000 0.436 1001 Q N 0.728 120.531 119.800 0.004 0.000 2.096 1001 Q HA -0.014 4.325 4.340 -0.001 0.000 0.204 1001 Q C 2.719 178.721 176.000 0.003 0.000 0.982 1001 Q CA 1.683 57.488 55.803 0.003 0.000 0.850 1001 Q CB -0.833 27.906 28.738 0.003 0.000 0.901 1001 Q HN 0.590 nan 8.270 nan 0.000 0.422 1002 A N 0.342 123.164 122.820 0.003 0.000 1.877 1002 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 1002 A C 2.493 180.078 177.584 0.003 0.000 1.186 1002 A CA 1.584 53.623 52.037 0.003 0.000 0.620 1002 A CB -0.807 18.195 19.000 0.003 0.000 0.822 1002 A HN 0.202 nan 8.150 nan 0.000 0.443 1003 V N 1.177 121.093 119.914 0.003 0.000 2.255 1003 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 1003 V C 2.330 178.425 176.094 0.002 0.000 1.051 1003 V CA 2.336 64.637 62.300 0.003 0.000 1.018 1003 V CB -1.016 30.809 31.823 0.003 0.000 0.641 1003 V HN 0.579 nan 8.190 nan 0.000 0.445 1004 N N 0.071 118.772 118.700 0.002 0.000 2.166 1004 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 1004 N C 1.799 177.310 175.510 0.002 0.000 1.019 1004 N CA 1.358 54.409 53.050 0.002 0.000 0.856 1004 N CB -0.396 38.093 38.487 0.002 0.000 0.993 1004 N HN 0.390 nan 8.380 nan 0.000 0.426 1005 K N 1.214 121.615 120.400 0.002 0.000 2.097 1005 K HA 0.097 4.417 4.320 -0.001 0.000 0.205 1005 K C 1.949 178.550 176.600 0.002 0.000 1.050 1005 K CA 0.530 56.818 56.287 0.002 0.000 0.938 1005 K CB -0.443 32.059 32.500 0.002 0.000 0.718 1005 K HN 0.117 nan 8.250 nan 0.000 0.442 1006 L N -0.236 120.988 121.223 0.002 0.000 2.046 1006 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 1006 L C 2.162 179.033 176.870 0.001 0.000 1.077 1006 L CA 1.461 56.302 54.840 0.002 0.000 0.747 1006 L CB -0.475 41.585 42.059 0.002 0.000 0.896 1006 L HN 0.328 nan 8.230 nan 0.000 0.432 1007 A N -0.557 122.264 122.820 0.001 0.000 1.877 1007 A HA -0.281 4.038 4.320 -0.001 0.000 0.216 1007 A C 2.193 179.778 177.584 0.001 0.000 1.186 1007 A CA 1.827 53.865 52.037 0.001 0.000 0.620 1007 A CB -0.599 18.401 19.000 0.001 0.000 0.822 1007 A HN 0.536 nan 8.150 nan 0.000 0.443 1008 E N -0.258 119.942 120.200 0.001 0.000 2.058 1008 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 1008 E C 1.852 178.453 176.600 0.001 0.000 0.997 1008 E CA 1.486 57.886 56.400 0.001 0.000 0.801 1008 E CB -0.157 29.544 29.700 0.001 0.000 0.746 1008 E HN 0.495 nan 8.360 nan 0.000 0.450 1009 I N 0.916 121.487 120.570 0.001 0.000 2.252 1009 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 1009 I C 2.432 178.550 176.117 0.001 0.000 1.102 1009 I CA 1.102 62.403 61.300 0.001 0.000 1.385 1009 I CB -0.949 37.051 38.000 0.001 0.000 1.064 1009 I HN 0.309 nan 8.210 nan 0.000 0.414 1010 M N -0.094 119.507 119.600 0.001 0.000 2.319 1010 M HA -0.129 4.350 4.480 -0.001 0.000 0.265 1010 M C 1.781 178.081 176.300 0.001 0.000 1.068 1010 M CA 1.135 56.436 55.300 0.001 0.000 1.118 1010 M CB -1.680 30.920 32.600 0.001 0.000 1.395 1010 M HN 0.222 nan 8.290 nan 0.000 0.435 1011 N N 0.420 119.120 118.700 0.001 0.000 2.512 1011 N HA -0.088 4.651 4.740 -0.001 0.000 0.183 1011 N C 1.410 176.921 175.510 0.001 0.000 1.073 1011 N CA 0.775 53.825 53.050 0.001 0.000 0.911 1011 N CB 0.135 38.622 38.487 0.001 0.000 0.964 1011 N HN 0.116 nan 8.380 nan 0.000 0.447 1012 R N -0.509 119.992 120.500 0.001 0.000 2.334 1012 R HA 0.222 4.562 4.340 -0.001 0.000 0.212 1012 R C 0.043 176.343 176.300 0.001 0.000 0.897 1012 R CA 0.013 56.113 56.100 0.001 0.000 1.056 1012 R CB 0.325 30.626 30.300 0.001 0.000 1.046 1012 R HN -0.037 nan 8.270 nan 0.000 0.513 1013 K N 0.000 120.400 120.400 0.001 0.000 2.780 1013 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 1013 K CA 0.000 56.287 56.287 0.001 0.000 0.838 1013 K CB 0.000 32.500 32.500 0.001 0.000 1.064 1013 K HN 0.000 nan 8.250 nan 0.000 0.543