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 2ek1_1_A DATA FIRST_RESID 875 DATA SEQUENCE PTVIKVQNXP FTVSIDEILD FFYGYQVIPG SVCLKYNEKG XPTGEAXVAF DATA SEQUENCE ESRDEATAAV IDLNDRPIGS RKVKLSGPS 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 875 P HA 0.000 nan 4.420 nan 0.000 0.216 875 P C 0.000 177.328 177.300 0.047 0.000 1.155 875 P CA 0.000 63.122 63.100 0.037 0.000 0.800 875 P CB 0.000 31.709 31.700 0.015 0.000 0.726 876 T N -1.330 113.275 114.554 0.084 0.000 2.829 876 T HA 0.667 5.017 4.350 0.000 0.000 0.280 876 T C -0.204 174.568 174.700 0.120 0.000 0.999 876 T CA -0.705 61.445 62.100 0.084 0.000 0.983 876 T CB 1.922 70.835 68.868 0.074 0.000 0.968 876 T HN 0.189 nan 8.240 nan 0.000 0.446 877 V N 4.511 124.471 119.914 0.077 0.000 2.472 877 V HA 0.597 4.717 4.120 0.000 0.000 0.290 877 V C 0.387 176.531 176.094 0.083 0.000 1.037 877 V CA -0.898 61.441 62.300 0.066 0.000 0.908 877 V CB 0.957 32.793 31.823 0.022 0.000 0.985 877 V HN 1.006 nan 8.190 nan 0.000 0.454 878 I N 1.508 122.142 120.570 0.107 0.000 3.023 878 I HA 0.714 4.884 4.170 0.000 0.000 0.312 878 I C -0.435 175.724 176.117 0.070 0.000 1.056 878 I CA -1.044 60.316 61.300 0.101 0.000 1.033 878 I CB 1.971 40.067 38.000 0.160 0.000 1.233 878 I HN 0.368 nan 8.210 nan 0.000 0.462 879 K N 1.884 122.326 120.400 0.070 0.000 2.203 879 K HA 0.738 5.058 4.320 0.000 0.000 0.251 879 K C -1.435 175.216 176.600 0.084 0.000 0.944 879 K CA -0.860 55.461 56.287 0.057 0.000 0.829 879 K CB 2.568 35.090 32.500 0.037 0.000 1.125 879 K HN 0.463 nan 8.250 nan 0.000 0.430 880 V N 2.577 122.531 119.914 0.067 0.000 2.588 880 V HA 0.366 4.486 4.120 0.000 0.000 0.304 880 V C -0.672 175.424 176.094 0.003 0.000 1.042 880 V CA -0.853 61.486 62.300 0.064 0.000 0.877 880 V CB 1.749 33.632 31.823 0.100 0.000 0.996 880 V HN 0.772 nan 8.190 nan 0.000 0.425 881 Q N 2.280 122.069 119.800 -0.019 0.000 2.501 881 Q HA 0.581 4.922 4.340 0.000 0.000 0.288 881 Q C -0.651 175.318 176.000 -0.052 0.000 1.051 881 Q CA -0.844 54.940 55.803 -0.031 0.000 0.788 881 Q CB 2.567 31.297 28.738 -0.013 0.000 1.469 881 Q HN 0.806 nan 8.270 nan 0.000 0.416 885 F N -0.100 119.821 119.950 -0.048 0.000 2.408 885 F HA -0.050 4.477 4.527 0.000 0.000 0.300 885 F C 1.516 177.299 175.800 -0.027 0.000 1.090 885 F CA 1.460 59.434 58.000 -0.044 0.000 1.427 885 F CB -0.801 38.183 39.000 -0.026 0.000 1.070 885 F HN 0.298 nan 8.300 nan 0.000 0.549 886 T N -1.458 112.476 114.554 -1.033 0.000 3.129 886 T HA 0.164 4.514 4.350 0.000 0.000 0.251 886 T C 0.755 175.261 174.700 -0.324 0.000 1.117 886 T CA 0.217 61.836 62.100 -0.802 0.000 1.034 886 T CB -0.980 67.383 68.868 -0.841 0.000 0.968 886 T HN 0.185 nan 8.240 nan 0.000 0.526 887 V N 3.507 123.285 119.914 -0.227 0.000 2.928 887 V HA 0.375 4.495 4.120 0.000 0.000 0.307 887 V C 0.446 176.495 176.094 -0.075 0.000 1.105 887 V CA 0.262 62.481 62.300 -0.135 0.000 1.223 887 V CB 0.734 32.488 31.823 -0.116 0.000 0.930 887 V HN 0.854 nan 8.190 nan 0.000 0.499 888 S N 6.322 121.994 115.700 -0.046 0.000 2.648 888 S HA 0.514 4.984 4.470 0.000 0.000 0.305 888 S C 0.866 175.473 174.600 0.012 0.000 1.094 888 S CA -0.903 57.291 58.200 -0.010 0.000 0.983 888 S CB 1.506 64.701 63.200 -0.009 0.000 1.101 888 S HN 0.518 nan 8.310 nan 0.000 0.514 889 I N 1.308 121.895 120.570 0.029 0.000 2.208 889 I HA -0.171 3.999 4.170 0.000 0.000 0.245 889 I C 1.888 178.039 176.117 0.056 0.000 1.097 889 I CA 1.455 62.781 61.300 0.043 0.000 1.363 889 I CB -1.535 36.490 38.000 0.041 0.000 1.051 889 I HN 0.705 nan 8.210 nan 0.000 0.413 890 D N 0.909 121.336 120.400 0.045 0.000 2.097 890 D HA -0.190 4.450 4.640 0.000 0.000 0.195 890 D C 2.073 178.414 176.300 0.068 0.000 0.989 890 D CA 1.207 55.240 54.000 0.055 0.000 0.827 890 D CB -0.114 40.708 40.800 0.035 0.000 0.966 890 D HN 0.479 nan 8.370 nan 0.000 0.456 891 E N 0.224 120.451 120.200 0.044 0.000 2.160 891 E HA -0.129 4.221 4.350 0.000 0.000 0.195 891 E C 2.303 178.955 176.600 0.088 0.000 0.991 891 E CA 0.430 56.856 56.400 0.044 0.000 0.810 891 E CB 0.024 29.721 29.700 -0.006 0.000 0.742 891 E HN 0.341 nan 8.360 nan 0.000 0.466 892 I N 0.719 121.349 120.570 0.101 0.000 2.233 892 I HA -0.248 3.922 4.170 0.000 0.000 0.243 892 I C 2.258 178.580 176.117 0.340 0.000 1.093 892 I CA 0.820 62.234 61.300 0.189 0.000 1.380 892 I CB -0.119 37.982 38.000 0.168 0.000 1.067 892 I HN 0.118 nan 8.210 nan 0.000 0.413 893 L N 0.241 121.612 121.223 0.247 0.000 2.017 893 L HA -0.240 4.100 4.340 0.000 0.000 0.208 893 L C 2.197 179.243 176.870 0.293 0.000 1.073 893 L CA 1.380 56.379 54.840 0.266 0.000 0.745 893 L CB -0.826 41.331 42.059 0.164 0.000 0.894 893 L HN 0.260 nan 8.230 nan 0.000 0.432 894 D N -0.052 120.477 120.400 0.216 0.000 2.104 894 D HA -0.238 4.402 4.640 0.000 0.000 0.194 894 D C 1.895 178.318 176.300 0.205 0.000 0.994 894 D CA 1.210 55.324 54.000 0.190 0.000 0.830 894 D CB -0.365 40.487 40.800 0.087 0.000 0.959 894 D HN 0.174 nan 8.370 nan 0.000 0.452 895 F N 0.321 120.259 119.950 -0.021 0.000 2.120 895 F HA -0.200 4.327 4.527 0.000 0.000 0.300 895 F C 1.461 177.086 175.800 -0.291 0.000 1.095 895 F CA 1.282 59.149 58.000 -0.221 0.000 1.249 895 F CB -0.277 38.471 39.000 -0.419 0.000 0.995 895 F HN -0.123 nan 8.300 nan 0.000 0.480 896 F N -0.996 119.114 119.950 0.266 0.000 2.663 896 F HA 0.102 4.629 4.527 0.000 0.000 0.299 896 F C 0.062 176.022 175.800 0.266 0.000 1.143 896 F CA -0.458 57.672 58.000 0.216 0.000 1.387 896 F CB -1.224 37.953 39.000 0.295 0.000 1.019 896 F HN -0.141 nan 8.300 nan 0.000 0.523 897 Y N 1.008 121.431 120.300 0.206 0.000 2.632 897 Y HA 0.336 4.886 4.550 0.000 0.000 0.329 897 Y C 1.235 177.256 175.900 0.202 0.000 1.174 897 Y CA 0.598 58.800 58.100 0.171 0.000 1.469 897 Y CB 0.453 38.964 38.460 0.085 0.000 1.242 897 Y HN 0.365 nan 8.280 nan 0.000 0.540 898 G N 3.928 112.500 108.800 -0.379 0.000 2.176 898 G HA2 -0.346 3.614 3.960 0.000 0.000 0.232 898 G HA3 -0.346 3.614 3.960 0.000 0.000 0.232 898 G C 0.155 174.897 174.900 -0.262 0.000 0.986 898 G CA 0.397 45.295 45.100 -0.335 0.000 0.643 898 G HN 0.716 nan 8.290 nan 0.000 0.522 899 Y N -0.034 120.287 120.300 0.035 0.000 2.557 899 Y HA 0.407 4.957 4.550 0.000 0.000 0.247 899 Y C 1.404 177.436 175.900 0.220 0.000 1.164 899 Y CA 0.353 58.545 58.100 0.153 0.000 1.218 899 Y CB 0.844 39.481 38.460 0.295 0.000 1.210 899 Y HN 0.215 nan 8.280 nan 0.000 0.529 900 Q N -0.837 119.075 119.800 0.186 0.000 2.494 900 Q HA -0.165 4.175 4.340 0.000 0.000 0.272 900 Q C -0.222 175.868 176.000 0.151 0.000 1.145 900 Q CA 0.657 56.548 55.803 0.146 0.000 0.943 900 Q CB -2.185 26.619 28.738 0.111 0.000 1.338 900 Q HN 0.276 nan 8.270 nan 0.000 0.492 901 V N 0.568 120.503 119.914 0.034 0.000 2.740 901 V HA 0.146 4.266 4.120 0.000 0.000 0.303 901 V C 0.709 176.638 176.094 -0.276 0.000 1.054 901 V CA -0.105 61.891 62.300 -0.506 0.000 1.106 901 V CB 0.571 32.102 31.823 -0.487 0.000 0.957 901 V HN 0.396 nan 8.190 nan 0.000 0.486 902 I N 9.243 129.616 120.570 -0.329 0.000 2.517 902 I HA 0.178 4.348 4.170 0.000 0.000 0.285 902 I C -1.163 174.867 176.117 -0.144 0.000 1.106 902 I CA -1.323 59.874 61.300 -0.172 0.000 1.402 902 I CB 0.964 38.872 38.000 -0.154 0.000 1.399 902 I HN 0.607 nan 8.210 nan 0.000 0.535 903 P HA -0.091 nan 4.420 nan 0.000 0.225 903 P C 1.057 178.338 177.300 -0.031 0.000 1.148 903 P CA 0.724 63.802 63.100 -0.037 0.000 0.779 903 P CB 0.233 31.931 31.700 -0.003 0.000 0.780 904 G N -0.753 108.023 108.800 -0.040 0.000 3.690 904 G HA2 0.094 4.054 3.960 0.000 0.000 0.283 904 G HA3 0.094 4.054 3.960 0.000 0.000 0.283 904 G C 0.880 175.756 174.900 -0.041 0.000 1.057 904 G CA 0.245 45.328 45.100 -0.028 0.000 0.821 904 G HN 0.339 nan 8.290 nan 0.000 0.526 905 S N -0.666 114.990 115.700 -0.072 0.000 2.540 905 S HA 0.234 4.704 4.470 0.000 0.000 0.218 905 S C 0.597 175.148 174.600 -0.081 0.000 0.977 905 S CA -0.220 57.928 58.200 -0.087 0.000 0.918 905 S CB 0.419 63.532 63.200 -0.145 0.000 0.806 905 S HN -0.065 nan 8.310 nan 0.000 0.496 906 V N 3.107 122.984 119.914 -0.062 0.000 2.555 906 V HA 0.376 4.496 4.120 0.000 0.000 0.286 906 V C 0.725 176.815 176.094 -0.008 0.000 1.044 906 V CA -0.733 61.542 62.300 -0.041 0.000 1.026 906 V CB -0.001 31.816 31.823 -0.010 0.000 0.981 906 V HN 0.763 nan 8.190 nan 0.000 0.480 907 C N 5.695 124.994 119.300 -0.001 0.000 2.626 907 C HA 0.827 5.287 4.460 0.000 0.000 0.310 907 C C -0.781 174.225 174.990 0.026 0.000 1.191 907 C CA -1.102 57.933 59.018 0.029 0.000 1.517 907 C CB 0.493 28.249 27.740 0.027 0.000 2.102 907 C HN 0.778 nan 8.230 nan 0.000 0.479 908 L N 2.904 124.161 121.223 0.056 0.000 2.329 908 L HA 0.552 4.892 4.340 0.000 0.000 0.279 908 L C 0.158 176.998 176.870 -0.050 0.000 1.014 908 L CA -0.461 54.358 54.840 -0.034 0.000 0.814 908 L CB 1.549 43.568 42.059 -0.066 0.000 1.257 908 L HN 0.761 nan 8.230 nan 0.000 0.424 909 K N 2.200 122.504 120.400 -0.159 0.000 2.144 909 K HA 0.532 4.852 4.320 0.000 0.000 0.270 909 K C -1.565 174.865 176.600 -0.284 0.000 1.005 909 K CA -0.388 55.845 56.287 -0.090 0.000 0.932 909 K CB 1.164 33.634 32.500 -0.050 0.000 1.021 909 K HN 0.267 nan 8.250 nan 0.000 0.462 910 Y N 1.013 121.321 120.300 0.014 0.000 2.492 910 Y HA 0.134 4.684 4.550 0.000 0.000 0.346 910 Y C 0.257 176.163 175.900 0.009 0.000 0.997 910 Y CA -1.322 56.786 58.100 0.014 0.000 1.025 910 Y CB 1.311 39.779 38.460 0.014 0.000 1.263 910 Y HN 0.707 nan 8.280 nan 0.000 0.454 911 N N 0.691 119.475 118.700 0.141 0.000 2.290 911 N HA -0.027 4.713 4.740 0.000 0.000 0.269 911 N C 1.004 176.564 175.510 0.083 0.000 1.295 911 N CA -0.037 53.064 53.050 0.084 0.000 0.932 911 N CB 0.297 38.813 38.487 0.049 0.000 1.128 911 N HN 0.704 nan 8.380 nan 0.000 0.532 912 E N -0.081 120.149 120.200 0.049 0.000 2.268 912 E HA -0.198 4.152 4.350 0.000 0.000 0.195 912 E C 0.257 176.875 176.600 0.030 0.000 0.995 912 E CA 1.297 57.718 56.400 0.035 0.000 0.836 912 E CB -0.303 29.411 29.700 0.022 0.000 0.763 912 E HN 0.690 nan 8.360 nan 0.000 0.491 913 K N 0.883 121.304 120.400 0.035 0.000 2.437 913 K HA 0.244 4.564 4.320 0.000 0.000 0.198 913 K C 0.578 177.198 176.600 0.034 0.000 1.024 913 K CA 0.349 56.651 56.287 0.025 0.000 1.148 913 K CB 0.396 32.906 32.500 0.017 0.000 0.860 913 K HN 0.317 nan 8.250 nan 0.000 0.515 917 T N -3.037 111.406 114.554 -0.184 0.000 3.100 917 T HA 0.387 4.738 4.350 0.000 0.000 0.253 917 T C 1.250 175.909 174.700 -0.069 0.000 1.118 917 T CA 1.099 63.149 62.100 -0.083 0.000 1.058 917 T CB -0.390 68.440 68.868 -0.063 0.000 0.953 917 T HN 1.310 nan 8.240 nan 0.000 0.515 918 G N 0.727 109.471 108.800 -0.094 0.000 2.157 918 G HA2 -0.193 3.768 3.960 0.000 0.000 0.248 918 G HA3 -0.193 3.768 3.960 0.000 0.000 0.248 918 G C -0.302 174.551 174.900 -0.077 0.000 0.979 918 G CA 0.027 45.087 45.100 -0.066 0.000 0.650 918 G HN 0.647 nan 8.290 nan 0.000 0.529 919 E N -0.353 119.793 120.200 -0.092 0.000 2.244 919 E HA 0.812 5.162 4.350 0.000 0.000 0.266 919 E C 0.170 176.728 176.600 -0.070 0.000 0.914 919 E CA -0.205 56.156 56.400 -0.065 0.000 0.794 919 E CB 2.131 31.803 29.700 -0.046 0.000 1.210 919 E HN 0.918 nan 8.360 nan 0.000 0.414 923 A N 3.515 126.084 122.820 -0.418 0.000 2.384 923 A HA 1.042 5.362 4.320 0.000 0.000 0.312 923 A C -1.574 175.647 177.584 -0.606 0.000 1.113 923 A CA -0.437 51.413 52.037 -0.311 0.000 0.779 923 A CB 1.535 20.454 19.000 -0.134 0.000 1.307 923 A HN 0.690 nan 8.150 nan 0.000 0.436 924 F N -0.401 119.501 119.950 -0.080 0.000 2.603 924 F HA 0.428 4.955 4.527 0.000 0.000 0.317 924 F C 1.270 177.051 175.800 -0.033 0.000 1.066 924 F CA -0.646 57.320 58.000 -0.057 0.000 0.941 924 F CB 1.752 40.724 39.000 -0.046 0.000 1.291 924 F HN 0.632 nan 8.300 nan 0.000 0.472 925 E N 0.412 120.701 120.200 0.148 0.000 2.160 925 E HA -0.086 4.264 4.350 0.000 0.000 0.195 925 E C 0.457 177.104 176.600 0.077 0.000 0.991 925 E CA 1.090 57.538 56.400 0.080 0.000 0.810 925 E CB -0.161 29.572 29.700 0.055 0.000 0.742 925 E HN 0.521 nan 8.360 nan 0.000 0.466 926 S N -1.314 114.445 115.700 0.098 0.000 2.632 926 S HA 0.502 4.972 4.470 0.000 0.000 0.289 926 S C 0.579 175.208 174.600 0.049 0.000 1.115 926 S CA -0.918 57.316 58.200 0.057 0.000 0.889 926 S CB 2.906 66.126 63.200 0.034 0.000 1.116 926 S HN -0.034 nan 8.310 nan 0.000 0.486 927 R N 0.263 120.778 120.500 0.024 0.000 2.075 927 R HA -0.092 4.249 4.340 0.000 0.000 0.232 927 R C 0.820 177.106 176.300 -0.024 0.000 1.126 927 R CA 1.974 58.077 56.100 0.005 0.000 0.963 927 R CB -0.612 29.690 30.300 0.004 0.000 0.858 927 R HN 0.756 nan 8.270 nan 0.000 0.435 928 D N 0.408 120.797 120.400 -0.018 0.000 2.123 928 D HA -0.169 4.471 4.640 0.000 0.000 0.196 928 D C 1.682 177.949 176.300 -0.055 0.000 0.992 928 D CA 1.468 55.450 54.000 -0.029 0.000 0.833 928 D CB -0.095 40.695 40.800 -0.017 0.000 0.954 928 D HN 0.402 nan 8.370 nan 0.000 0.455 929 E N 0.267 120.436 120.200 -0.052 0.000 2.072 929 E HA -0.088 4.262 4.350 0.000 0.000 0.191 929 E C 2.100 178.465 176.600 -0.392 0.000 0.985 929 E CA 0.963 57.304 56.400 -0.099 0.000 0.801 929 E CB -0.066 29.650 29.700 0.027 0.000 0.750 929 E HN 0.218 nan 8.360 nan 0.000 0.452 930 A N 0.773 123.331 122.820 -0.437 0.000 1.883 930 A HA -0.218 4.102 4.320 0.000 0.000 0.217 930 A C 2.383 179.730 177.584 -0.396 0.000 1.186 930 A CA 2.024 53.645 52.037 -0.694 0.000 0.624 930 A CB -1.016 17.869 19.000 -0.190 0.000 0.822 930 A HN 0.192 nan 8.150 nan 0.000 0.444 931 T N 0.250 114.687 114.554 -0.195 0.000 2.684 931 T HA -0.070 4.280 4.350 0.000 0.000 0.267 931 T C 2.220 176.865 174.700 -0.091 0.000 1.036 931 T CA 1.793 63.828 62.100 -0.108 0.000 1.148 931 T CB -0.490 68.343 68.868 -0.058 0.000 0.863 931 T HN 0.620 nan 8.240 nan 0.000 0.436 932 A N 1.396 124.172 122.820 -0.074 0.000 1.902 932 A HA 0.142 4.462 4.320 0.000 0.000 0.217 932 A C 2.659 180.251 177.584 0.013 0.000 1.181 932 A CA 1.907 53.955 52.037 0.019 0.000 0.623 932 A CB -1.165 17.892 19.000 0.095 0.000 0.818 932 A HN 0.510 nan 8.150 nan 0.000 0.443 933 A N -0.515 122.235 122.820 -0.117 0.000 1.883 933 A HA -0.054 4.266 4.320 0.000 0.000 0.217 933 A C 2.234 179.731 177.584 -0.145 0.000 1.186 933 A CA 1.919 53.798 52.037 -0.263 0.000 0.624 933 A CB -1.048 17.794 19.000 -0.262 0.000 0.822 933 A HN 0.430 nan 8.150 nan 0.000 0.444 934 V N 0.183 120.042 119.914 -0.092 0.000 2.332 934 V HA -0.286 3.834 4.120 0.000 0.000 0.248 934 V C 2.417 178.500 176.094 -0.018 0.000 1.055 934 V CA 2.095 64.390 62.300 -0.009 0.000 1.038 934 V CB -0.680 31.135 31.823 -0.012 0.000 0.651 934 V HN 0.575 nan 8.190 nan 0.000 0.450 935 I N 0.044 120.594 120.570 -0.034 0.000 2.202 935 I HA -0.196 3.974 4.170 0.000 0.000 0.242 935 I C 2.155 178.253 176.117 -0.032 0.000 1.091 935 I CA 1.642 62.931 61.300 -0.019 0.000 1.368 935 I CB -0.438 37.559 38.000 -0.005 0.000 1.058 935 I HN 0.305 nan 8.210 nan 0.000 0.410 936 D N 0.451 120.814 120.400 -0.062 0.000 2.234 936 D HA -0.000 4.640 4.640 0.000 0.000 0.205 936 D C 2.040 178.238 176.300 -0.169 0.000 0.962 936 D CA 1.095 55.046 54.000 -0.081 0.000 0.855 936 D CB 0.125 40.920 40.800 -0.008 0.000 0.951 936 D HN 0.322 nan 8.370 nan 0.000 0.500 937 L N -0.172 120.912 121.223 -0.232 0.000 2.616 937 L HA 0.147 4.487 4.340 0.000 0.000 0.229 937 L C 0.643 177.519 176.870 0.010 0.000 1.110 937 L CA -0.401 54.292 54.840 -0.244 0.000 0.884 937 L CB -0.106 41.649 42.059 -0.506 0.000 1.115 937 L HN -0.185 nan 8.230 nan 0.000 0.481 938 N N 0.958 119.677 118.700 0.033 0.000 2.412 938 N HA -0.082 4.658 4.740 0.000 0.000 0.254 938 N C 0.254 175.799 175.510 0.058 0.000 1.232 938 N CA 0.842 53.934 53.050 0.071 0.000 0.880 938 N CB 0.266 38.778 38.487 0.041 0.000 1.076 938 N HN 0.088 nan 8.380 nan 0.000 0.458 939 D N -0.322 120.120 120.400 0.070 0.000 2.946 939 D HA -0.188 4.453 4.640 0.000 0.000 0.202 939 D C -0.446 175.895 176.300 0.068 0.000 1.068 939 D CA 0.784 54.814 54.000 0.050 0.000 1.011 939 D CB -0.576 40.240 40.800 0.026 0.000 1.105 939 D HN 0.619 nan 8.370 nan 0.000 0.425 940 R N 0.563 121.142 120.500 0.131 0.000 2.577 940 R HA 0.444 4.784 4.340 0.000 0.000 0.269 940 R C -2.090 174.338 176.300 0.213 0.000 1.084 940 R CA -0.957 55.225 56.100 0.137 0.000 1.163 940 R CB 0.428 30.761 30.300 0.056 0.000 1.100 940 R HN 0.133 nan 8.270 nan 0.000 0.547 941 P HA 0.395 nan 4.420 nan 0.000 0.283 941 P C -0.665 176.707 177.300 0.120 0.000 1.271 941 P CA -0.406 62.752 63.100 0.098 0.000 0.841 941 P CB 1.302 33.028 31.700 0.044 0.000 1.122 942 I N 0.540 121.099 120.570 -0.017 0.000 2.500 942 I HA 0.367 4.537 4.170 0.000 0.000 0.286 942 I C 0.946 177.027 176.117 -0.061 0.000 1.063 942 I CA -0.158 61.105 61.300 -0.062 0.000 1.062 942 I CB 1.392 39.266 38.000 -0.211 0.000 1.223 942 I HN 0.711 nan 8.210 nan 0.000 0.435 943 G N 4.795 113.570 108.800 -0.040 0.000 2.596 943 G HA2 -0.361 3.599 3.960 0.000 0.000 0.295 943 G HA3 -0.361 3.599 3.960 0.000 0.000 0.295 943 G C 0.726 175.608 174.900 -0.031 0.000 1.240 943 G CA 0.561 45.633 45.100 -0.046 0.000 0.985 943 G HN 0.868 nan 8.290 nan 0.000 0.555 944 S N 0.133 115.813 115.700 -0.032 0.000 2.631 944 S HA 0.372 4.842 4.470 0.000 0.000 0.217 944 S C 0.952 175.541 174.600 -0.018 0.000 0.958 944 S CA 0.928 59.117 58.200 -0.018 0.000 0.920 944 S CB 0.071 63.264 63.200 -0.011 0.000 0.776 944 S HN 0.709 nan 8.310 nan 0.000 0.517 945 R N 0.969 121.450 120.500 -0.031 0.000 2.637 945 R HA 0.486 4.826 4.340 0.000 0.000 0.291 945 R C -0.946 175.333 176.300 -0.036 0.000 0.963 945 R CA -0.649 55.432 56.100 -0.032 0.000 0.901 945 R CB 1.314 31.588 30.300 -0.043 0.000 1.160 945 R HN 0.200 nan 8.270 nan 0.000 0.457 946 K N 1.745 122.132 120.400 -0.022 0.000 2.285 946 K HA 0.207 4.527 4.320 0.000 0.000 0.286 946 K C -0.438 176.141 176.600 -0.035 0.000 1.072 946 K CA -0.443 55.838 56.287 -0.010 0.000 0.913 946 K CB 1.282 33.784 32.500 0.004 0.000 1.067 946 K HN 0.181 nan 8.250 nan 0.000 0.479 947 V N 4.120 123.995 119.914 -0.066 0.000 2.637 947 V HA 0.035 4.155 4.120 0.000 0.000 0.296 947 V C 0.335 176.409 176.094 -0.034 0.000 1.046 947 V CA -0.103 62.121 62.300 -0.126 0.000 1.066 947 V CB 0.713 32.312 31.823 -0.372 0.000 0.968 947 V HN 0.569 nan 8.190 nan 0.000 0.483 948 K N 5.573 125.958 120.400 -0.025 0.000 2.265 948 K HA 0.578 4.899 4.320 0.000 0.000 0.267 948 K C -0.821 175.803 176.600 0.040 0.000 0.994 948 K CA -0.235 56.059 56.287 0.012 0.000 0.860 948 K CB 1.491 33.993 32.500 0.004 0.000 1.099 948 K HN 0.496 nan 8.250 nan 0.000 0.448 949 L N 1.394 122.662 121.223 0.075 0.000 2.334 949 L HA 0.500 4.840 4.340 0.000 0.000 0.276 949 L C -0.061 176.854 176.870 0.074 0.000 1.014 949 L CA -0.764 54.144 54.840 0.112 0.000 0.815 949 L CB 1.907 44.075 42.059 0.181 0.000 1.268 949 L HN 0.415 nan 8.230 nan 0.000 0.428 950 S N 0.579 116.320 115.700 0.069 0.000 2.594 950 S HA 0.528 4.998 4.470 0.000 0.000 0.296 950 S C 0.266 174.892 174.600 0.043 0.000 1.124 950 S CA -0.687 57.540 58.200 0.045 0.000 1.011 950 S CB 1.869 65.090 63.200 0.034 0.000 1.016 950 S HN 0.829 nan 8.310 nan 0.000 0.485 951 G N 3.236 112.053 108.800 0.027 0.000 2.771 951 G HA2 0.303 4.263 3.960 0.000 0.000 0.242 951 G HA3 0.303 4.263 3.960 0.000 0.000 0.242 951 G C -2.329 172.583 174.900 0.020 0.000 1.233 951 G CA -0.811 44.298 45.100 0.015 0.000 0.858 951 G HN 0.463 nan 8.290 nan 0.000 0.591 952 P HA 0.146 nan 4.420 nan 0.000 0.266 952 P C -0.276 177.034 177.300 0.017 0.000 1.195 952 P CA 0.074 63.187 63.100 0.022 0.000 0.768 952 P CB 1.483 33.194 31.700 0.019 0.000 0.838 953 S N 0.000 115.712 115.700 0.020 0.000 2.498 953 S HA 0.000 4.470 4.470 0.000 0.000 0.327 953 S CA 0.000 58.209 58.200 0.015 0.000 1.107 953 S CB 0.000 63.209 63.200 0.015 0.000 0.593 953 S HN 0.000 nan 8.310 nan 0.000 0.517