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_E 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 0.000 177.325 177.300 0.042 0.000 1.155 875 P CA 0.000 63.117 63.100 0.029 0.000 0.800 875 P CB 0.000 31.707 31.700 0.011 0.000 0.726 876 T N -0.712 113.887 114.554 0.074 0.000 2.749 876 T HA 0.547 4.897 4.350 0.000 0.000 0.287 876 T C 0.303 175.086 174.700 0.137 0.000 0.970 876 T CA -0.687 61.464 62.100 0.084 0.000 0.980 876 T CB 2.090 71.002 68.868 0.073 0.000 0.924 876 T HN 0.153 nan 8.240 nan 0.000 0.456 877 V N 5.072 125.038 119.914 0.088 0.000 2.481 877 V HA 0.550 4.670 4.120 0.000 0.000 0.286 877 V C 0.452 176.600 176.094 0.090 0.000 1.042 877 V CA -0.898 61.454 62.300 0.086 0.000 0.928 877 V CB 0.789 32.634 31.823 0.037 0.000 0.986 877 V HN 0.967 nan 8.190 nan 0.000 0.462 878 I N 1.252 121.895 120.570 0.121 0.000 2.910 878 I HA 0.701 4.871 4.170 0.000 0.000 0.310 878 I C -0.435 175.728 176.117 0.077 0.000 1.043 878 I CA -1.004 60.350 61.300 0.090 0.000 1.053 878 I CB 1.867 39.926 38.000 0.099 0.000 1.242 878 I HN 0.561 nan 8.210 nan 0.000 0.452 879 K N 3.246 123.685 120.400 0.065 0.000 2.130 879 K HA 0.681 5.001 4.320 0.000 0.000 0.268 879 K C -1.660 174.988 176.600 0.079 0.000 0.983 879 K CA -0.587 55.732 56.287 0.054 0.000 0.893 879 K CB 1.826 34.345 32.500 0.033 0.000 1.066 879 K HN 0.636 nan 8.250 nan 0.000 0.450 880 V N 4.310 124.264 119.914 0.067 0.000 2.531 880 V HA 0.326 4.446 4.120 0.000 0.000 0.301 880 V C -0.777 175.319 176.094 0.003 0.000 1.034 880 V CA -0.747 61.594 62.300 0.068 0.000 0.865 880 V CB 1.567 33.449 31.823 0.098 0.000 0.995 880 V HN 0.881 nan 8.190 nan 0.000 0.424 881 Q N 2.584 122.376 119.800 -0.014 0.000 2.484 881 Q HA 0.585 4.925 4.340 0.000 0.000 0.285 881 Q C -0.429 175.539 176.000 -0.052 0.000 1.097 881 Q CA -0.883 54.900 55.803 -0.033 0.000 0.802 881 Q CB 2.372 31.101 28.738 -0.015 0.000 1.444 881 Q HN 0.787 nan 8.270 nan 0.000 0.429 885 F N 0.369 120.286 119.950 -0.055 0.000 2.192 885 F HA -0.149 4.378 4.527 0.000 0.000 0.301 885 F C 1.378 177.146 175.800 -0.053 0.000 1.079 885 F CA 2.068 60.035 58.000 -0.055 0.000 1.303 885 F CB 0.228 39.206 39.000 -0.037 0.000 1.024 885 F HN 0.318 nan 8.300 nan 0.000 0.494 886 T N 1.098 115.692 114.554 0.068 0.000 3.313 886 T HA 0.269 4.619 4.350 0.000 0.000 0.263 886 T C -0.273 174.409 174.700 -0.029 0.000 0.983 886 T CA -0.233 61.874 62.100 0.012 0.000 0.963 886 T CB -0.964 68.004 68.868 0.167 0.000 1.141 886 T HN 0.021 nan 8.240 nan 0.000 0.526 887 V N 2.912 122.778 119.914 -0.081 0.000 2.924 887 V HA 0.635 4.755 4.120 0.000 0.000 0.305 887 V C 0.389 176.449 176.094 -0.056 0.000 1.073 887 V CA 0.093 62.353 62.300 -0.066 0.000 1.098 887 V CB 1.292 33.055 31.823 -0.100 0.000 1.000 887 V HN 0.774 nan 8.190 nan 0.000 0.484 888 S N 6.086 121.768 115.700 -0.030 0.000 2.681 888 S HA 0.456 4.926 4.470 0.000 0.000 0.299 888 S C 0.900 175.496 174.600 -0.007 0.000 1.113 888 S CA -0.850 57.340 58.200 -0.015 0.000 1.013 888 S CB 1.426 64.625 63.200 -0.002 0.000 1.076 888 S HN 0.563 nan 8.310 nan 0.000 0.534 889 I N 1.281 121.852 120.570 0.001 0.000 2.361 889 I HA -0.123 4.047 4.170 0.000 0.000 0.251 889 I C 1.704 177.834 176.117 0.021 0.000 1.133 889 I CA 1.254 62.560 61.300 0.011 0.000 1.413 889 I CB -1.398 36.607 38.000 0.009 0.000 1.073 889 I HN 0.703 nan 8.210 nan 0.000 0.424 890 D N 0.808 121.216 120.400 0.012 0.000 2.117 890 D HA -0.177 4.463 4.640 0.000 0.000 0.197 890 D C 2.086 178.402 176.300 0.027 0.000 0.987 890 D CA 1.126 55.133 54.000 0.012 0.000 0.829 890 D CB -0.054 40.747 40.800 0.001 0.000 0.961 890 D HN 0.426 nan 8.370 nan 0.000 0.460 891 E N 0.334 120.548 120.200 0.025 0.000 2.077 891 E HA -0.119 4.231 4.350 0.000 0.000 0.193 891 E C 2.356 178.997 176.600 0.069 0.000 0.989 891 E CA 0.523 56.944 56.400 0.036 0.000 0.800 891 E CB -0.039 29.666 29.700 0.007 0.000 0.746 891 E HN 0.285 nan 8.360 nan 0.000 0.452 892 I N 0.499 121.105 120.570 0.060 0.000 2.226 892 I HA -0.264 3.906 4.170 0.000 0.000 0.245 892 I C 2.092 178.381 176.117 0.288 0.000 1.100 892 I CA 0.582 61.963 61.300 0.134 0.000 1.374 892 I CB -0.119 37.955 38.000 0.122 0.000 1.057 892 I HN 0.150 nan 8.210 nan 0.000 0.413 893 L N 0.461 121.800 121.223 0.193 0.000 2.083 893 L HA -0.245 4.095 4.340 0.000 0.000 0.209 893 L C 2.046 179.036 176.870 0.200 0.000 1.083 893 L CA 1.872 56.833 54.840 0.202 0.000 0.752 893 L CB -1.054 41.052 42.059 0.080 0.000 0.899 893 L HN 0.222 nan 8.230 nan 0.000 0.433 894 D N -1.585 118.891 120.400 0.125 0.000 2.149 894 D HA -0.244 4.396 4.640 0.000 0.000 0.201 894 D C 2.130 178.546 176.300 0.194 0.000 0.972 894 D CA 0.637 54.696 54.000 0.099 0.000 0.835 894 D CB -0.048 40.784 40.800 0.053 0.000 0.966 894 D HN 0.247 nan 8.370 nan 0.000 0.476 895 F N -0.103 119.835 119.950 -0.020 0.000 2.161 895 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 895 F C 1.244 176.900 175.800 -0.240 0.000 1.089 895 F CA 1.206 59.094 58.000 -0.187 0.000 1.282 895 F CB -0.240 38.535 39.000 -0.375 0.000 1.010 895 F HN -0.087 nan 8.300 nan 0.000 0.485 896 F N -0.640 119.481 119.950 0.286 0.000 2.731 896 F HA 0.103 4.630 4.527 0.000 0.000 0.304 896 F C 0.457 176.506 175.800 0.416 0.000 1.133 896 F CA -0.579 57.591 58.000 0.284 0.000 1.380 896 F CB -1.578 37.636 39.000 0.357 0.000 1.079 896 F HN -0.109 nan 8.300 nan 0.000 0.550 897 Y N 1.094 121.541 120.300 0.244 0.000 2.865 897 Y HA 0.157 4.707 4.550 -0.000 0.000 0.338 897 Y C 1.351 177.348 175.900 0.162 0.000 1.269 897 Y CA 0.390 58.595 58.100 0.174 0.000 1.585 897 Y CB 0.175 38.685 38.460 0.083 0.000 1.224 897 Y HN 0.385 nan 8.280 nan 0.000 0.554 898 G N 4.061 113.065 108.800 0.340 0.000 2.134 898 G HA2 -0.291 3.669 3.960 0.000 0.000 0.209 898 G HA3 -0.291 3.669 3.960 0.000 0.000 0.209 898 G C -1.149 173.530 174.900 -0.368 0.000 0.993 898 G CA -0.258 44.773 45.100 -0.114 0.000 0.669 898 G HN 0.669 nan 8.290 nan 0.000 0.519 899 Y N -1.065 119.376 120.300 0.234 0.000 2.457 899 Y HA 0.560 5.110 4.550 -0.000 0.000 0.343 899 Y C 0.664 176.740 175.900 0.293 0.000 0.994 899 Y CA -0.966 57.295 58.100 0.269 0.000 1.031 899 Y CB 1.872 40.573 38.460 0.403 0.000 1.246 899 Y HN 0.032 nan 8.280 nan 0.000 0.449 900 Q N 1.770 121.781 119.800 0.353 0.000 2.177 900 Q HA 0.068 4.408 4.340 0.000 0.000 0.148 900 Q C -0.214 175.897 176.000 0.185 0.000 0.817 900 Q CA 0.004 55.949 55.803 0.237 0.000 1.023 900 Q CB -0.329 28.520 28.738 0.184 0.000 1.514 900 Q HN 0.466 nan 8.270 nan 0.000 0.352 901 V N 1.269 121.240 119.914 0.094 0.000 2.585 901 V HA 0.031 4.151 4.120 0.000 0.000 0.296 901 V C 0.169 176.122 176.094 -0.234 0.000 1.035 901 V CA 0.013 62.065 62.300 -0.412 0.000 1.084 901 V CB 0.497 32.169 31.823 -0.253 0.000 0.953 901 V HN 0.406 nan 8.190 nan 0.000 0.483 902 I N 10.461 130.840 120.570 -0.317 0.000 2.347 902 I HA 0.258 4.428 4.170 0.000 0.000 0.294 902 I C -0.977 175.044 176.117 -0.160 0.000 1.090 902 I CA -1.341 59.859 61.300 -0.167 0.000 1.314 902 I CB 1.359 39.268 38.000 -0.151 0.000 1.423 902 I HN 0.608 nan 8.210 nan 0.000 0.503 903 P HA -0.092 nan 4.420 nan 0.000 0.236 903 P C 1.053 178.318 177.300 -0.058 0.000 1.172 903 P CA 0.780 63.840 63.100 -0.067 0.000 0.759 903 P CB 0.231 31.912 31.700 -0.032 0.000 0.843 904 G N 0.058 108.820 108.800 -0.064 0.000 3.126 904 G HA2 -0.013 3.947 3.960 0.000 0.000 0.224 904 G HA3 -0.013 3.947 3.960 0.000 0.000 0.224 904 G C 1.200 176.067 174.900 -0.056 0.000 1.142 904 G CA 0.256 45.327 45.100 -0.048 0.000 0.759 904 G HN 0.397 nan 8.290 nan 0.000 0.550 905 S N -0.085 115.564 115.700 -0.085 0.000 2.577 905 S HA 0.264 4.734 4.470 0.000 0.000 0.219 905 S C 0.508 175.059 174.600 -0.082 0.000 0.962 905 S CA -0.335 57.813 58.200 -0.087 0.000 0.921 905 S CB 0.367 63.492 63.200 -0.125 0.000 0.789 905 S HN -0.065 nan 8.310 nan 0.000 0.497 906 V N 3.142 123.014 119.914 -0.070 0.000 2.508 906 V HA 0.308 4.428 4.120 0.000 0.000 0.281 906 V C 0.778 176.860 176.094 -0.020 0.000 1.041 906 V CA -0.881 61.389 62.300 -0.048 0.000 1.016 906 V CB -0.233 31.576 31.823 -0.024 0.000 0.984 906 V HN 0.757 nan 8.190 nan 0.000 0.478 907 C N 6.034 125.327 119.300 -0.012 0.000 2.455 907 C HA 0.838 5.298 4.460 0.000 0.000 0.320 907 C C -0.830 174.166 174.990 0.010 0.000 1.226 907 C CA -1.087 57.938 59.018 0.012 0.000 1.569 907 C CB 0.699 28.447 27.740 0.013 0.000 2.200 907 C HN 0.632 nan 8.230 nan 0.000 0.491 908 L N 3.683 124.928 121.223 0.037 0.000 2.295 908 L HA 0.521 4.861 4.340 0.000 0.000 0.285 908 L C 0.383 177.229 176.870 -0.041 0.000 1.035 908 L CA 0.088 54.900 54.840 -0.047 0.000 0.806 908 L CB 1.201 43.219 42.059 -0.067 0.000 1.214 908 L HN 0.750 nan 8.230 nan 0.000 0.426 909 K N 3.292 123.604 120.400 -0.147 0.000 2.218 909 K HA 0.426 4.746 4.320 0.000 0.000 0.276 909 K C -1.445 174.974 176.600 -0.302 0.000 1.022 909 K CA -0.304 55.928 56.287 -0.092 0.000 0.946 909 K CB 0.910 33.368 32.500 -0.070 0.000 1.000 909 K HN 0.328 nan 8.250 nan 0.000 0.468 910 Y N 1.124 121.397 120.300 -0.044 0.000 2.477 910 Y HA 0.126 4.676 4.550 0.000 0.000 0.347 910 Y C 0.358 176.244 175.900 -0.023 0.000 0.981 910 Y CA -1.280 56.793 58.100 -0.045 0.000 1.033 910 Y CB 1.376 39.811 38.460 -0.041 0.000 1.245 910 Y HN 0.701 nan 8.280 nan 0.000 0.455 911 N N -0.072 118.701 118.700 0.121 0.000 2.366 911 N HA 0.068 4.808 4.740 0.000 0.000 0.277 911 N C 0.541 176.103 175.510 0.087 0.000 1.275 911 N CA -0.225 52.875 53.050 0.084 0.000 0.964 911 N CB 0.321 38.844 38.487 0.060 0.000 1.167 911 N HN 0.739 nan 8.380 nan 0.000 0.568 912 E N -0.671 119.563 120.200 0.058 0.000 2.204 912 E HA -0.179 4.171 4.350 0.000 0.000 0.195 912 E C 0.719 177.347 176.600 0.046 0.000 0.990 912 E CA 1.100 57.527 56.400 0.045 0.000 0.821 912 E CB -0.346 29.373 29.700 0.031 0.000 0.750 912 E HN 0.575 nan 8.360 nan 0.000 0.477 913 K N 1.023 121.458 120.400 0.057 0.000 2.525 913 K HA 0.121 4.441 4.320 0.000 0.000 0.192 913 K C 0.673 177.315 176.600 0.071 0.000 1.029 913 K CA 0.310 56.632 56.287 0.057 0.000 1.029 913 K CB 0.198 32.735 32.500 0.061 0.000 0.814 913 K HN 0.271 nan 8.250 nan 0.000 0.503 917 T N -3.256 111.091 114.554 -0.345 0.000 3.086 917 T HA 0.423 4.773 4.350 0.000 0.000 0.250 917 T C 1.211 175.819 174.700 -0.153 0.000 1.074 917 T CA 1.021 63.022 62.100 -0.166 0.000 0.988 917 T CB -0.326 68.480 68.868 -0.103 0.000 0.988 917 T HN 1.233 nan 8.240 nan 0.000 0.530 918 G N 0.897 109.556 108.800 -0.236 0.000 2.159 918 G HA2 -0.217 3.743 3.960 0.000 0.000 0.256 918 G HA3 -0.217 3.743 3.960 0.000 0.000 0.256 918 G C -0.267 174.551 174.900 -0.138 0.000 0.977 918 G CA 0.178 45.176 45.100 -0.170 0.000 0.652 918 G HN 0.660 nan 8.290 nan 0.000 0.531 919 E N -0.232 119.882 120.200 -0.142 0.000 2.235 919 E HA 0.807 5.157 4.350 0.000 0.000 0.265 919 E C 0.241 176.784 176.600 -0.094 0.000 0.940 919 E CA -0.159 56.184 56.400 -0.095 0.000 0.819 919 E CB 2.018 31.679 29.700 -0.065 0.000 1.206 919 E HN 0.905 nan 8.360 nan 0.000 0.409 923 A N 2.844 125.455 122.820 -0.348 0.000 2.337 923 A HA 1.032 5.352 4.320 0.000 0.000 0.331 923 A C -1.323 175.908 177.584 -0.588 0.000 1.137 923 A CA -0.425 51.454 52.037 -0.263 0.000 0.807 923 A CB 1.206 20.140 19.000 -0.111 0.000 1.250 923 A HN 0.681 nan 8.150 nan 0.000 0.468 924 F N -0.466 119.440 119.950 -0.074 0.000 2.598 924 F HA 0.400 4.927 4.527 -0.000 0.000 0.327 924 F C 1.412 177.202 175.800 -0.016 0.000 1.057 924 F CA -0.603 57.371 58.000 -0.042 0.000 0.957 924 F CB 1.692 40.673 39.000 -0.032 0.000 1.278 924 F HN 0.764 nan 8.300 nan 0.000 0.484 925 E N 0.158 120.454 120.200 0.159 0.000 2.106 925 E HA -0.061 4.289 4.350 0.000 0.000 0.192 925 E C 0.263 176.919 176.600 0.093 0.000 0.984 925 E CA 1.196 57.651 56.400 0.092 0.000 0.806 925 E CB 0.081 29.826 29.700 0.074 0.000 0.750 925 E HN 0.477 nan 8.360 nan 0.000 0.458 926 S N -0.579 115.194 115.700 0.121 0.000 2.542 926 S HA 0.393 4.863 4.470 0.000 0.000 0.293 926 S C 0.355 175.000 174.600 0.074 0.000 1.089 926 S CA -0.939 57.310 58.200 0.081 0.000 0.961 926 S CB 2.918 66.154 63.200 0.060 0.000 1.062 926 S HN 0.052 nan 8.310 nan 0.000 0.483 927 R N 0.909 121.435 120.500 0.044 0.000 2.127 927 R HA -0.132 4.208 4.340 0.000 0.000 0.238 927 R C 0.771 177.066 176.300 -0.009 0.000 1.134 927 R CA 2.151 58.262 56.100 0.018 0.000 0.975 927 R CB -0.467 29.840 30.300 0.012 0.000 0.865 927 R HN 0.753 nan 8.270 nan 0.000 0.447 928 D N 0.202 120.605 120.400 0.005 0.000 2.144 928 D HA -0.126 4.514 4.640 0.000 0.000 0.200 928 D C 1.668 177.959 176.300 -0.015 0.000 0.978 928 D CA 0.870 54.868 54.000 -0.003 0.000 0.833 928 D CB -0.051 40.755 40.800 0.011 0.000 0.961 928 D HN 0.258 nan 8.370 nan 0.000 0.470 929 E N 0.742 120.947 120.200 0.009 0.000 2.077 929 E HA -0.104 4.246 4.350 0.000 0.000 0.193 929 E C 2.067 178.500 176.600 -0.279 0.000 0.989 929 E CA 0.766 57.179 56.400 0.021 0.000 0.800 929 E CB -0.196 29.611 29.700 0.179 0.000 0.746 929 E HN 0.190 nan 8.360 nan 0.000 0.452 930 A N 0.588 123.169 122.820 -0.398 0.000 1.902 930 A HA -0.149 4.171 4.320 0.000 0.000 0.217 930 A C 2.453 179.763 177.584 -0.457 0.000 1.181 930 A CA 2.058 53.648 52.037 -0.744 0.000 0.623 930 A CB -0.812 18.033 19.000 -0.259 0.000 0.818 930 A HN 0.229 nan 8.150 nan 0.000 0.443 931 T N 0.091 114.510 114.554 -0.225 0.000 2.777 931 T HA 0.049 4.399 4.350 0.000 0.000 0.266 931 T C 2.220 176.839 174.700 -0.135 0.000 1.040 931 T CA 1.421 63.438 62.100 -0.138 0.000 1.141 931 T CB -0.371 68.455 68.868 -0.070 0.000 0.868 931 T HN 0.576 nan 8.240 nan 0.000 0.444 932 A N 1.450 124.205 122.820 -0.107 0.000 1.898 932 A HA 0.208 4.529 4.320 0.000 0.000 0.216 932 A C 2.642 180.138 177.584 -0.147 0.000 1.181 932 A CA 1.725 53.749 52.037 -0.021 0.000 0.620 932 A CB -1.096 17.986 19.000 0.137 0.000 0.819 932 A HN 0.486 nan 8.150 nan 0.000 0.442 933 A N -0.426 122.134 122.820 -0.433 0.000 1.883 933 A HA -0.067 4.253 4.320 0.000 0.000 0.217 933 A C 2.251 179.639 177.584 -0.327 0.000 1.186 933 A CA 1.985 53.545 52.037 -0.796 0.000 0.624 933 A CB -1.053 17.432 19.000 -0.858 0.000 0.822 933 A HN 0.405 nan 8.150 nan 0.000 0.444 934 V N 0.114 119.893 119.914 -0.224 0.000 2.295 934 V HA -0.277 3.843 4.120 0.000 0.000 0.246 934 V C 2.444 178.500 176.094 -0.064 0.000 1.049 934 V CA 2.158 64.411 62.300 -0.079 0.000 1.024 934 V CB -0.680 31.100 31.823 -0.072 0.000 0.648 934 V HN 0.579 nan 8.190 nan 0.000 0.447 935 I N 0.060 120.583 120.570 -0.078 0.000 2.252 935 I HA -0.199 3.971 4.170 0.000 0.000 0.245 935 I C 2.178 178.268 176.117 -0.045 0.000 1.102 935 I CA 1.555 62.828 61.300 -0.045 0.000 1.385 935 I CB -0.454 37.528 38.000 -0.030 0.000 1.064 935 I HN 0.321 nan 8.210 nan 0.000 0.414 936 D N 0.527 120.884 120.400 -0.072 0.000 2.194 936 D HA -0.015 4.625 4.640 0.000 0.000 0.204 936 D C 2.189 178.434 176.300 -0.092 0.000 0.964 936 D CA 1.175 55.147 54.000 -0.047 0.000 0.846 936 D CB 0.069 40.891 40.800 0.037 0.000 0.962 936 D HN 0.321 nan 8.370 nan 0.000 0.490 937 L N 0.070 121.197 121.223 -0.159 0.000 2.554 937 L HA 0.103 4.443 4.340 0.000 0.000 0.225 937 L C 0.734 177.608 176.870 0.007 0.000 1.104 937 L CA -0.346 54.383 54.840 -0.184 0.000 0.866 937 L CB -0.196 41.612 42.059 -0.417 0.000 1.047 937 L HN -0.138 nan 8.230 nan 0.000 0.468 938 N N 0.899 119.618 118.700 0.032 0.000 2.412 938 N HA -0.113 4.627 4.740 0.000 0.000 0.254 938 N C 0.370 175.919 175.510 0.065 0.000 1.232 938 N CA 0.856 53.950 53.050 0.072 0.000 0.880 938 N CB 0.367 38.877 38.487 0.039 0.000 1.076 938 N HN 0.066 nan 8.380 nan 0.000 0.458 939 D N -0.558 119.890 120.400 0.081 0.000 3.028 939 D HA -0.187 4.453 4.640 0.000 0.000 0.207 939 D C -0.546 175.802 176.300 0.080 0.000 1.100 939 D CA 0.836 54.873 54.000 0.062 0.000 0.995 939 D CB -0.314 40.507 40.800 0.036 0.000 1.108 939 D HN 0.506 nan 8.370 nan 0.000 0.421 940 R N 0.222 120.803 120.500 0.136 0.000 2.577 940 R HA 0.490 4.831 4.340 0.000 0.000 0.269 940 R C -2.071 174.375 176.300 0.242 0.000 1.084 940 R CA -0.989 55.201 56.100 0.149 0.000 1.163 940 R CB 0.097 30.433 30.300 0.061 0.000 1.100 940 R HN 0.211 nan 8.270 nan 0.000 0.547 941 P HA 0.472 nan 4.420 nan 0.000 0.285 941 P C -0.708 176.679 177.300 0.145 0.000 1.280 941 P CA -0.535 62.650 63.100 0.141 0.000 0.862 941 P CB 1.500 33.243 31.700 0.072 0.000 1.153 942 I N 0.352 120.915 120.570 -0.012 0.000 2.497 942 I HA 0.376 4.546 4.170 0.000 0.000 0.284 942 I C 1.034 177.133 176.117 -0.029 0.000 1.060 942 I CA -0.306 60.962 61.300 -0.053 0.000 1.071 942 I CB 1.321 39.190 38.000 -0.218 0.000 1.216 942 I HN 0.711 nan 8.210 nan 0.000 0.442 943 G N 4.730 113.531 108.800 0.003 0.000 2.591 943 G HA2 -0.306 3.654 3.960 0.000 0.000 0.298 943 G HA3 -0.306 3.654 3.960 0.000 0.000 0.298 943 G C 0.561 175.466 174.900 0.008 0.000 1.195 943 G CA 0.529 45.632 45.100 0.006 0.000 0.989 943 G HN 0.520 nan 8.290 nan 0.000 0.551 944 S N 1.886 117.588 115.700 0.004 0.000 2.614 944 S HA 0.304 4.774 4.470 0.000 0.000 0.230 944 S C 0.838 175.439 174.600 0.001 0.000 0.952 944 S CA 0.120 58.323 58.200 0.005 0.000 0.949 944 S CB -0.064 63.140 63.200 0.006 0.000 0.786 944 S HN 0.525 nan 8.310 nan 0.000 0.478 945 R N 1.446 121.941 120.500 -0.009 0.000 2.732 945 R HA 0.442 4.782 4.340 0.000 0.000 0.278 945 R C -0.723 175.568 176.300 -0.014 0.000 0.976 945 R CA -0.675 55.416 56.100 -0.016 0.000 0.963 945 R CB 1.276 31.556 30.300 -0.034 0.000 1.150 945 R HN 0.100 nan 8.270 nan 0.000 0.478 946 K N 1.428 121.825 120.400 -0.006 0.000 2.234 946 K HA 0.263 4.583 4.320 0.000 0.000 0.277 946 K C -0.232 176.360 176.600 -0.013 0.000 1.038 946 K CA -0.572 55.721 56.287 0.010 0.000 0.888 946 K CB 1.672 34.184 32.500 0.020 0.000 1.091 946 K HN 0.191 nan 8.250 nan 0.000 0.467 947 V N 3.575 123.471 119.914 -0.031 0.000 2.637 947 V HA 0.025 4.145 4.120 0.000 0.000 0.296 947 V C 0.389 176.483 176.094 -0.001 0.000 1.046 947 V CA -0.115 62.130 62.300 -0.091 0.000 1.066 947 V CB 0.685 32.318 31.823 -0.317 0.000 0.968 947 V HN 0.665 nan 8.190 nan 0.000 0.483 948 K N 5.331 125.726 120.400 -0.008 0.000 2.213 948 K HA 0.638 4.959 4.320 0.000 0.000 0.270 948 K C -1.263 175.366 176.600 0.047 0.000 1.002 948 K CA -0.547 55.753 56.287 0.023 0.000 0.868 948 K CB 0.825 33.330 32.500 0.009 0.000 1.093 948 K HN 0.601 nan 8.250 nan 0.000 0.454 949 L N 2.925 124.191 121.223 0.072 0.000 2.362 949 L HA 0.516 4.856 4.340 0.000 0.000 0.271 949 L C -0.534 176.370 176.870 0.057 0.000 1.002 949 L CA -0.788 54.110 54.840 0.097 0.000 0.818 949 L CB 2.113 44.263 42.059 0.152 0.000 1.298 949 L HN 0.843 nan 8.230 nan 0.000 0.420 950 S N 0.489 116.220 115.700 0.051 0.000 2.579 950 S HA 0.969 5.439 4.470 0.000 0.000 0.272 950 S C -0.328 174.286 174.600 0.023 0.000 1.141 950 S CA -0.116 58.100 58.200 0.028 0.000 0.843 950 S CB 2.226 65.440 63.200 0.022 0.000 1.122 950 S HN 1.327 nan 8.310 nan 0.000 0.468 951 G N 1.024 109.829 108.800 0.009 0.000 2.548 951 G HA2 0.066 4.026 3.960 0.000 0.000 0.208 951 G HA3 0.066 4.026 3.960 0.000 0.000 0.208 951 G C -3.221 171.670 174.900 -0.016 0.000 1.308 951 G CA -0.411 44.691 45.100 0.003 0.000 0.924 951 G HN 0.872 nan 8.290 nan 0.000 0.540 952 P HA 0.409 nan 4.420 nan 0.000 0.272 952 P C 0.350 177.651 177.300 0.003 0.000 1.223 952 P CA 0.145 63.243 63.100 -0.003 0.000 0.784 952 P CB 1.200 32.896 31.700 -0.007 0.000 0.923 953 S N 0.000 115.706 115.700 0.010 0.000 2.498 953 S HA 0.000 4.470 4.470 0.000 0.000 0.327 953 S CA 0.000 58.205 58.200 0.009 0.000 1.107 953 S CB 0.000 63.207 63.200 0.011 0.000 0.593 953 S HN 0.000 nan 8.310 nan 0.000 0.517