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_F 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 0.041 0.000 1.155 875 P CA 0.000 63.116 63.100 0.027 0.000 0.800 875 P CB 0.000 31.709 31.700 0.015 0.000 0.726 876 T N 0.470 115.070 114.554 0.075 0.000 2.743 876 T HA 0.493 4.844 4.350 0.000 0.000 0.292 876 T C -0.026 174.753 174.700 0.132 0.000 0.972 876 T CA -0.353 61.800 62.100 0.088 0.000 0.967 876 T CB 0.778 69.696 68.868 0.082 0.000 0.926 876 T HN 0.278 nan 8.240 nan 0.000 0.459 877 V N 6.184 126.148 119.914 0.084 0.000 2.394 877 V HA 0.535 4.655 4.120 0.000 0.000 0.282 877 V C 0.385 176.534 176.094 0.091 0.000 1.031 877 V CA -0.896 61.450 62.300 0.076 0.000 0.881 877 V CB 0.755 32.596 31.823 0.030 0.000 0.982 877 V HN 0.815 nan 8.190 nan 0.000 0.451 878 I N 1.346 121.992 120.570 0.126 0.000 2.750 878 I HA 0.691 4.861 4.170 0.000 0.000 0.308 878 I C -0.341 175.833 176.117 0.095 0.000 1.016 878 I CA -0.918 60.452 61.300 0.117 0.000 1.098 878 I CB 1.708 39.809 38.000 0.170 0.000 1.279 878 I HN 0.524 nan 8.210 nan 0.000 0.454 879 K N 3.359 123.810 120.400 0.084 0.000 2.159 879 K HA 0.647 4.968 4.320 0.000 0.000 0.266 879 K C -1.624 175.027 176.600 0.085 0.000 0.975 879 K CA -0.610 55.716 56.287 0.064 0.000 0.865 879 K CB 1.858 34.380 32.500 0.036 0.000 1.087 879 K HN 0.639 nan 8.250 nan 0.000 0.446 880 V N 4.631 124.584 119.914 0.065 0.000 2.448 880 V HA 0.321 4.441 4.120 0.000 0.000 0.295 880 V C -0.641 175.436 176.094 -0.029 0.000 1.025 880 V CA -0.734 61.587 62.300 0.036 0.000 0.859 880 V CB 1.570 33.423 31.823 0.049 0.000 0.988 880 V HN 0.855 nan 8.190 nan 0.000 0.431 881 Q N 2.810 122.581 119.800 -0.048 0.000 2.458 881 Q HA 0.599 4.940 4.340 0.000 0.000 0.282 881 Q C -0.450 175.506 176.000 -0.073 0.000 1.106 881 Q CA -0.874 54.896 55.803 -0.055 0.000 0.814 881 Q CB 2.404 31.123 28.738 -0.032 0.000 1.425 881 Q HN 0.785 nan 8.270 nan 0.000 0.437 885 F N 1.277 121.196 119.950 -0.053 0.000 2.120 885 F HA -0.103 4.424 4.527 0.000 0.000 0.300 885 F C 1.580 177.349 175.800 -0.051 0.000 1.095 885 F CA 2.331 60.298 58.000 -0.056 0.000 1.249 885 F CB -0.057 38.920 39.000 -0.038 0.000 0.995 885 F HN 0.446 nan 8.300 nan 0.000 0.480 886 T N -0.680 113.973 114.554 0.166 0.000 2.733 886 T HA 0.542 4.892 4.350 0.000 0.000 0.294 886 T C -0.731 173.985 174.700 0.027 0.000 0.956 886 T CA -0.551 61.599 62.100 0.084 0.000 0.987 886 T CB 1.037 69.960 68.868 0.091 0.000 0.920 886 T HN 0.029 nan 8.240 nan 0.000 0.470 887 V N 3.077 122.988 119.914 -0.004 0.000 3.012 887 V HA 0.790 4.910 4.120 0.000 0.000 0.307 887 V C -0.483 175.608 176.094 -0.005 0.000 1.166 887 V CA -0.412 61.880 62.300 -0.014 0.000 0.974 887 V CB 2.485 34.279 31.823 -0.049 0.000 1.040 887 V HN 1.308 nan 8.190 nan 0.000 0.428 888 S N 6.061 121.767 115.700 0.010 0.000 2.690 888 S HA 0.560 5.030 4.470 0.000 0.000 0.291 888 S C 0.965 175.583 174.600 0.029 0.000 1.138 888 S CA -0.845 57.367 58.200 0.020 0.000 1.013 888 S CB 1.487 64.704 63.200 0.028 0.000 1.053 888 S HN 0.654 nan 8.310 nan 0.000 0.539 889 I N 1.164 121.754 120.570 0.033 0.000 2.286 889 I HA -0.131 4.039 4.170 0.000 0.000 0.248 889 I C 2.227 178.386 176.117 0.069 0.000 1.115 889 I CA 1.463 62.790 61.300 0.046 0.000 1.392 889 I CB -1.642 36.380 38.000 0.037 0.000 1.065 889 I HN 0.825 nan 8.210 nan 0.000 0.418 890 D N 1.149 121.586 120.400 0.062 0.000 2.104 890 D HA -0.216 4.424 4.640 0.000 0.000 0.194 890 D C 2.074 178.429 176.300 0.092 0.000 0.994 890 D CA 1.471 55.516 54.000 0.074 0.000 0.830 890 D CB 0.083 40.917 40.800 0.055 0.000 0.959 890 D HN 0.412 nan 8.370 nan 0.000 0.452 891 E N -0.539 119.706 120.200 0.074 0.000 2.150 891 E HA -0.096 4.254 4.350 0.000 0.000 0.193 891 E C 2.334 179.010 176.600 0.128 0.000 0.985 891 E CA 0.483 56.933 56.400 0.083 0.000 0.814 891 E CB 0.048 29.775 29.700 0.046 0.000 0.752 891 E HN 0.416 nan 8.360 nan 0.000 0.466 892 I N 0.825 121.471 120.570 0.126 0.000 2.286 892 I HA -0.240 3.930 4.170 0.000 0.000 0.245 892 I C 2.191 178.524 176.117 0.360 0.000 1.104 892 I CA 0.882 62.298 61.300 0.195 0.000 1.397 892 I CB -0.049 38.048 38.000 0.161 0.000 1.072 892 I HN 0.100 nan 8.210 nan 0.000 0.417 893 L N 0.147 121.534 121.223 0.273 0.000 2.141 893 L HA -0.225 4.115 4.340 0.000 0.000 0.209 893 L C 2.099 179.167 176.870 0.331 0.000 1.094 893 L CA 1.201 56.221 54.840 0.300 0.000 0.763 893 L CB -0.560 41.607 42.059 0.181 0.000 0.908 893 L HN 0.286 nan 8.230 nan 0.000 0.437 894 D N -0.063 120.496 120.400 0.265 0.000 2.149 894 D HA -0.233 4.408 4.640 0.000 0.000 0.201 894 D C 1.995 178.442 176.300 0.246 0.000 0.972 894 D CA 0.815 54.963 54.000 0.246 0.000 0.835 894 D CB -0.014 40.874 40.800 0.146 0.000 0.966 894 D HN 0.212 nan 8.370 nan 0.000 0.476 895 F N -0.047 119.927 119.950 0.041 0.000 2.161 895 F HA -0.123 4.404 4.527 0.000 0.000 0.300 895 F C 1.332 177.054 175.800 -0.131 0.000 1.089 895 F CA 1.185 59.111 58.000 -0.123 0.000 1.282 895 F CB -0.290 38.522 39.000 -0.314 0.000 1.010 895 F HN -0.100 nan 8.300 nan 0.000 0.485 896 F N -0.702 119.396 119.950 0.245 0.000 2.731 896 F HA 0.087 4.614 4.527 0.000 0.000 0.304 896 F C 0.199 176.180 175.800 0.302 0.000 1.133 896 F CA -0.549 57.574 58.000 0.206 0.000 1.380 896 F CB -1.636 37.529 39.000 0.275 0.000 1.079 896 F HN -0.123 nan 8.300 nan 0.000 0.550 897 Y N 1.185 121.639 120.300 0.257 0.000 2.863 897 Y HA 0.190 4.740 4.550 0.000 0.000 0.359 897 Y C 1.257 177.281 175.900 0.207 0.000 1.312 897 Y CA 0.849 59.060 58.100 0.186 0.000 1.650 897 Y CB -0.199 38.316 38.460 0.091 0.000 1.201 897 Y HN 0.370 nan 8.280 nan 0.000 0.531 898 G N 3.277 111.880 108.800 -0.328 0.000 2.391 898 G HA2 -0.267 3.693 3.960 0.000 0.000 0.204 898 G HA3 -0.267 3.693 3.960 0.000 0.000 0.204 898 G C -0.426 174.243 174.900 -0.384 0.000 1.012 898 G CA -0.096 44.737 45.100 -0.446 0.000 0.651 898 G HN 0.605 nan 8.290 nan 0.000 0.494 899 Y N 1.224 121.565 120.300 0.068 0.000 2.432 899 Y HA 0.563 5.114 4.550 0.000 0.000 0.322 899 Y C 0.705 176.717 175.900 0.185 0.000 1.246 899 Y CA -0.544 57.660 58.100 0.173 0.000 1.268 899 Y CB 0.872 39.524 38.460 0.321 0.000 1.276 899 Y HN 0.204 nan 8.280 nan 0.000 0.499 900 Q N 0.125 120.150 119.800 0.376 0.000 2.571 900 Q HA 0.427 4.767 4.340 0.000 0.000 0.222 900 Q C -1.197 174.807 176.000 0.006 0.000 1.167 900 Q CA -0.394 55.516 55.803 0.178 0.000 0.966 900 Q CB 0.282 29.088 28.738 0.114 0.000 1.274 900 Q HN 0.334 nan 8.270 nan 0.000 0.552 901 V N 3.788 123.583 119.914 -0.199 0.000 2.521 901 V HA 0.078 4.198 4.120 0.000 0.000 0.286 901 V C 0.646 176.560 176.094 -0.299 0.000 1.034 901 V CA -0.341 61.636 62.300 -0.537 0.000 1.045 901 V CB 0.271 31.803 31.823 -0.485 0.000 0.974 901 V HN 0.759 nan 8.190 nan 0.000 0.480 902 I N 8.596 128.976 120.570 -0.317 0.000 2.662 902 I HA 0.101 4.271 4.170 0.000 0.000 0.285 902 I C -1.604 174.428 176.117 -0.142 0.000 1.161 902 I CA -1.165 60.034 61.300 -0.168 0.000 1.415 902 I CB 0.668 38.586 38.000 -0.136 0.000 1.385 902 I HN 0.468 nan 8.210 nan 0.000 0.552 903 P HA 0.014 nan 4.420 nan 0.000 0.268 903 P C 0.721 177.989 177.300 -0.053 0.000 1.204 903 P CA 0.495 63.559 63.100 -0.059 0.000 0.768 903 P CB 1.089 32.768 31.700 -0.035 0.000 0.842 904 G N 2.821 111.594 108.800 -0.044 0.000 2.179 904 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 904 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 904 G C 1.017 175.889 174.900 -0.047 0.000 0.977 904 G CA 0.577 45.656 45.100 -0.035 0.000 0.641 904 G HN 0.708 nan 8.290 nan 0.000 0.533 905 S N -0.855 114.799 115.700 -0.078 0.000 2.527 905 S HA 0.418 4.888 4.470 0.000 0.000 0.222 905 S C 1.056 175.603 174.600 -0.087 0.000 0.985 905 S CA 0.723 58.868 58.200 -0.092 0.000 0.921 905 S CB 0.361 63.476 63.200 -0.143 0.000 0.772 905 S HN 0.881 nan 8.310 nan 0.000 0.529 906 V N 3.085 122.953 119.914 -0.076 0.000 2.521 906 V HA 0.299 4.419 4.120 0.000 0.000 0.286 906 V C 0.651 176.732 176.094 -0.023 0.000 1.034 906 V CA -0.534 61.734 62.300 -0.054 0.000 1.045 906 V CB -0.337 31.472 31.823 -0.024 0.000 0.974 906 V HN 0.766 nan 8.190 nan 0.000 0.480 907 C N 6.077 125.367 119.300 -0.017 0.000 2.535 907 C HA 0.768 5.228 4.460 0.000 0.000 0.319 907 C C -0.926 174.063 174.990 -0.002 0.000 1.171 907 C CA -1.234 57.788 59.018 0.007 0.000 1.394 907 C CB 0.626 28.376 27.740 0.016 0.000 1.990 907 C HN 0.554 nan 8.230 nan 0.000 0.466 908 L N 3.194 124.420 121.223 0.006 0.000 2.312 908 L HA 0.577 4.917 4.340 0.000 0.000 0.281 908 L C 0.378 177.194 176.870 -0.089 0.000 1.070 908 L CA 0.151 54.931 54.840 -0.100 0.000 0.805 908 L CB 0.602 42.549 42.059 -0.186 0.000 1.174 908 L HN 0.714 nan 8.230 nan 0.000 0.434 909 K N 2.083 122.372 120.400 -0.184 0.000 2.205 909 K HA 0.485 4.805 4.320 0.000 0.000 0.279 909 K C -1.217 175.213 176.600 -0.283 0.000 1.027 909 K CA -0.026 56.195 56.287 -0.111 0.000 0.932 909 K CB 0.613 33.053 32.500 -0.099 0.000 1.032 909 K HN 0.241 nan 8.250 nan 0.000 0.466 910 Y N 1.382 121.643 120.300 -0.065 0.000 2.485 910 Y HA 0.290 4.840 4.550 0.000 0.000 0.345 910 Y C 0.422 176.296 175.900 -0.044 0.000 0.998 910 Y CA -1.216 56.843 58.100 -0.067 0.000 1.059 910 Y CB 1.289 39.719 38.460 -0.050 0.000 1.234 910 Y HN 0.681 nan 8.280 nan 0.000 0.461 911 N N -0.351 118.413 118.700 0.106 0.000 2.364 911 N HA 0.075 4.815 4.740 0.000 0.000 0.264 911 N C 0.538 176.100 175.510 0.087 0.000 1.263 911 N CA -0.423 52.671 53.050 0.073 0.000 0.959 911 N CB 0.198 38.719 38.487 0.056 0.000 1.204 911 N HN 0.767 nan 8.380 nan 0.000 0.550 912 E N -1.154 119.081 120.200 0.057 0.000 2.472 912 E HA -0.143 4.208 4.350 0.000 0.000 0.200 912 E C 0.534 177.162 176.600 0.047 0.000 1.046 912 E CA 0.855 57.282 56.400 0.045 0.000 0.871 912 E CB -0.184 29.534 29.700 0.031 0.000 0.806 912 E HN 0.476 nan 8.360 nan 0.000 0.533 913 K N 0.681 121.120 120.400 0.065 0.000 2.393 913 K HA 0.143 4.463 4.320 0.000 0.000 0.193 913 K C 0.728 177.375 176.600 0.078 0.000 1.026 913 K CA 0.509 56.835 56.287 0.064 0.000 1.064 913 K CB 0.720 33.264 32.500 0.072 0.000 0.833 913 K HN 0.288 nan 8.250 nan 0.000 0.521 917 T N -3.905 110.345 114.554 -0.508 0.000 3.085 917 T HA 0.459 4.809 4.350 0.000 0.000 0.264 917 T C 1.124 175.683 174.700 -0.234 0.000 1.019 917 T CA 0.814 62.741 62.100 -0.289 0.000 0.910 917 T CB -0.202 68.572 68.868 -0.156 0.000 1.059 917 T HN 1.250 nan 8.240 nan 0.000 0.542 918 G N 1.176 109.784 108.800 -0.319 0.000 2.148 918 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 918 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 918 G C -0.332 174.473 174.900 -0.158 0.000 0.981 918 G CA 0.112 45.089 45.100 -0.206 0.000 0.670 918 G HN 0.659 nan 8.290 nan 0.000 0.528 919 E N -0.236 119.862 120.200 -0.170 0.000 2.212 919 E HA 0.750 5.101 4.350 0.000 0.000 0.268 919 E C 0.215 176.747 176.600 -0.114 0.000 0.902 919 E CA -0.107 56.223 56.400 -0.115 0.000 0.779 919 E CB 2.013 31.663 29.700 -0.084 0.000 1.172 919 E HN 0.713 nan 8.360 nan 0.000 0.409 923 A N 3.425 126.026 122.820 -0.366 0.000 2.322 923 A HA 1.049 5.369 4.320 0.000 0.000 0.327 923 A C -1.398 175.845 177.584 -0.567 0.000 1.134 923 A CA -0.488 51.385 52.037 -0.272 0.000 0.831 923 A CB 1.320 20.247 19.000 -0.122 0.000 1.288 923 A HN 0.754 nan 8.150 nan 0.000 0.472 924 F N -0.410 119.493 119.950 -0.078 0.000 2.578 924 F HA 0.376 4.903 4.527 0.001 0.000 0.311 924 F C 1.168 176.947 175.800 -0.035 0.000 1.094 924 F CA -0.599 57.365 58.000 -0.059 0.000 0.923 924 F CB 2.046 41.015 39.000 -0.052 0.000 1.230 924 F HN 0.653 nan 8.300 nan 0.000 0.450 925 E N 0.681 120.965 120.200 0.141 0.000 2.085 925 E HA -0.126 4.224 4.350 0.000 0.000 0.194 925 E C 0.755 177.406 176.600 0.085 0.000 0.994 925 E CA 1.137 57.584 56.400 0.079 0.000 0.801 925 E CB -0.076 29.657 29.700 0.054 0.000 0.743 925 E HN 0.446 nan 8.360 nan 0.000 0.453 926 S N -0.542 115.224 115.700 0.109 0.000 2.501 926 S HA 0.388 4.858 4.470 0.000 0.000 0.301 926 S C 0.644 175.268 174.600 0.039 0.000 1.096 926 S CA -0.831 57.406 58.200 0.061 0.000 1.063 926 S CB 2.910 66.133 63.200 0.038 0.000 1.042 926 S HN 0.009 nan 8.310 nan 0.000 0.494 927 R N 1.189 121.699 120.500 0.017 0.000 2.120 927 R HA -0.088 4.252 4.340 0.000 0.000 0.234 927 R C 0.609 176.884 176.300 -0.042 0.000 1.123 927 R CA 1.843 57.938 56.100 -0.008 0.000 0.975 927 R CB -0.344 29.956 30.300 -0.001 0.000 0.866 927 R HN 0.751 nan 8.270 nan 0.000 0.446 928 D N 0.262 120.644 120.400 -0.029 0.000 2.219 928 D HA -0.137 4.504 4.640 0.000 0.000 0.205 928 D C 1.664 177.924 176.300 -0.066 0.000 0.970 928 D CA 0.863 54.840 54.000 -0.037 0.000 0.851 928 D CB 0.037 40.825 40.800 -0.019 0.000 0.943 928 D HN 0.206 nan 8.370 nan 0.000 0.488 929 E N 0.863 121.015 120.200 -0.080 0.000 2.028 929 E HA -0.012 4.338 4.350 0.000 0.000 0.190 929 E C 2.158 178.472 176.600 -0.476 0.000 0.984 929 E CA 0.792 57.105 56.400 -0.145 0.000 0.800 929 E CB -0.488 29.203 29.700 -0.015 0.000 0.758 929 E HN 0.166 nan 8.360 nan 0.000 0.448 930 A N 0.765 123.272 122.820 -0.522 0.000 1.892 930 A HA -0.222 4.098 4.320 0.000 0.000 0.218 930 A C 2.472 179.819 177.584 -0.395 0.000 1.188 930 A CA 2.542 54.159 52.037 -0.700 0.000 0.631 930 A CB -1.179 17.691 19.000 -0.217 0.000 0.822 930 A HN 0.307 nan 8.150 nan 0.000 0.447 931 T N 0.391 114.820 114.554 -0.208 0.000 2.635 931 T HA -0.119 4.231 4.350 0.000 0.000 0.267 931 T C 2.208 176.842 174.700 -0.111 0.000 1.040 931 T CA 2.019 64.048 62.100 -0.118 0.000 1.156 931 T CB -0.580 68.249 68.868 -0.066 0.000 0.863 931 T HN 0.653 nan 8.240 nan 0.000 0.430 932 A N 1.362 124.122 122.820 -0.101 0.000 1.902 932 A HA 0.179 4.499 4.320 0.000 0.000 0.217 932 A C 2.664 180.206 177.584 -0.069 0.000 1.181 932 A CA 1.843 53.866 52.037 -0.022 0.000 0.623 932 A CB -1.118 17.929 19.000 0.078 0.000 0.818 932 A HN 0.521 nan 8.150 nan 0.000 0.443 933 A N -0.532 122.142 122.820 -0.243 0.000 1.902 933 A HA -0.014 4.306 4.320 0.000 0.000 0.217 933 A C 2.234 179.701 177.584 -0.194 0.000 1.181 933 A CA 1.831 53.582 52.037 -0.476 0.000 0.623 933 A CB -0.922 17.775 19.000 -0.505 0.000 0.818 933 A HN 0.384 nan 8.150 nan 0.000 0.443 934 V N 0.041 119.889 119.914 -0.109 0.000 2.295 934 V HA -0.263 3.857 4.120 0.000 0.000 0.246 934 V C 2.420 178.502 176.094 -0.019 0.000 1.049 934 V CA 2.087 64.378 62.300 -0.014 0.000 1.024 934 V CB -0.635 31.179 31.823 -0.015 0.000 0.648 934 V HN 0.573 nan 8.190 nan 0.000 0.447 935 I N 0.057 120.607 120.570 -0.034 0.000 2.252 935 I HA -0.199 3.972 4.170 0.000 0.000 0.245 935 I C 2.208 178.314 176.117 -0.017 0.000 1.102 935 I CA 1.524 62.814 61.300 -0.016 0.000 1.385 935 I CB -0.383 37.611 38.000 -0.011 0.000 1.064 935 I HN 0.329 nan 8.210 nan 0.000 0.414 936 D N 0.608 120.988 120.400 -0.034 0.000 2.123 936 D HA -0.046 4.594 4.640 0.000 0.000 0.200 936 D C 2.121 178.378 176.300 -0.072 0.000 0.976 936 D CA 1.289 55.275 54.000 -0.024 0.000 0.831 936 D CB -0.102 40.720 40.800 0.037 0.000 0.974 936 D HN 0.298 nan 8.370 nan 0.000 0.469 937 L N 0.066 121.203 121.223 -0.142 0.000 2.567 937 L HA 0.126 4.466 4.340 0.000 0.000 0.225 937 L C 0.707 177.590 176.870 0.022 0.000 1.119 937 L CA -0.415 54.323 54.840 -0.170 0.000 0.871 937 L CB -0.440 41.352 42.059 -0.446 0.000 1.036 937 L HN -0.148 nan 8.230 nan 0.000 0.459 938 N N 1.494 120.217 118.700 0.039 0.000 2.356 938 N HA -0.146 4.595 4.740 0.000 0.000 0.252 938 N C 0.606 176.153 175.510 0.062 0.000 1.241 938 N CA 1.135 54.226 53.050 0.068 0.000 0.861 938 N CB 0.265 38.776 38.487 0.039 0.000 1.075 938 N HN 0.234 nan 8.380 nan 0.000 0.461 939 D N -0.537 119.905 120.400 0.070 0.000 2.946 939 D HA -0.216 4.424 4.640 0.000 0.000 0.202 939 D C -0.429 175.915 176.300 0.073 0.000 1.068 939 D CA 1.154 55.186 54.000 0.052 0.000 1.011 939 D CB -0.434 40.384 40.800 0.030 0.000 1.105 939 D HN 0.617 nan 8.370 nan 0.000 0.425 940 R N 0.371 120.952 120.500 0.134 0.000 2.652 940 R HA 0.534 4.874 4.340 0.000 0.000 0.271 940 R C -2.144 174.287 176.300 0.218 0.000 1.129 940 R CA -0.814 55.376 56.100 0.150 0.000 1.200 940 R CB 0.351 30.707 30.300 0.094 0.000 1.146 940 R HN 0.148 nan 8.270 nan 0.000 0.581 941 P HA 0.377 nan 4.420 nan 0.000 0.287 941 P C -0.920 176.456 177.300 0.126 0.000 1.290 941 P CA -0.406 62.761 63.100 0.112 0.000 0.889 941 P CB 1.463 33.198 31.700 0.058 0.000 1.190 942 I N 0.325 120.878 120.570 -0.029 0.000 2.500 942 I HA 0.399 4.569 4.170 0.000 0.000 0.286 942 I C 0.911 177.008 176.117 -0.033 0.000 1.063 942 I CA -0.071 61.194 61.300 -0.057 0.000 1.062 942 I CB 1.354 39.216 38.000 -0.230 0.000 1.223 942 I HN 0.733 nan 8.210 nan 0.000 0.435 943 G N 4.968 113.768 108.800 0.000 0.000 2.556 943 G HA2 -0.336 3.624 3.960 0.000 0.000 0.283 943 G HA3 -0.336 3.624 3.960 0.000 0.000 0.283 943 G C 0.614 175.516 174.900 0.003 0.000 1.177 943 G CA 0.493 45.593 45.100 0.001 0.000 0.978 943 G HN 0.818 nan 8.290 nan 0.000 0.554 944 S N 0.319 116.019 115.700 -0.001 0.000 2.577 944 S HA 0.468 4.938 4.470 0.000 0.000 0.219 944 S C 0.827 175.425 174.600 -0.004 0.000 0.962 944 S CA 0.674 58.874 58.200 0.001 0.000 0.921 944 S CB 0.223 63.424 63.200 0.001 0.000 0.789 944 S HN 0.769 nan 8.310 nan 0.000 0.497 945 R N 0.825 121.317 120.500 -0.014 0.000 2.670 945 R HA 0.543 4.883 4.340 0.000 0.000 0.289 945 R C -1.216 175.066 176.300 -0.029 0.000 0.965 945 R CA -1.005 55.083 56.100 -0.021 0.000 0.899 945 R CB 0.832 31.116 30.300 -0.028 0.000 1.173 945 R HN -0.095 nan 8.270 nan 0.000 0.456 946 K N 1.778 122.167 120.400 -0.018 0.000 2.312 946 K HA 0.211 4.532 4.320 0.000 0.000 0.287 946 K C -0.413 176.162 176.600 -0.041 0.000 1.062 946 K CA -0.451 55.830 56.287 -0.010 0.000 0.934 946 K CB 1.385 33.888 32.500 0.005 0.000 1.027 946 K HN 0.305 nan 8.250 nan 0.000 0.478 947 V N 3.334 123.201 119.914 -0.079 0.000 2.644 947 V HA 0.281 4.401 4.120 0.000 0.000 0.295 947 V C -0.556 175.502 176.094 -0.060 0.000 1.053 947 V CA -0.709 61.514 62.300 -0.129 0.000 0.987 947 V CB 1.208 32.831 31.823 -0.333 0.000 1.006 947 V HN 0.562 nan 8.190 nan 0.000 0.472 948 K N 6.121 126.494 120.400 -0.046 0.000 2.185 948 K HA 0.648 4.968 4.320 0.000 0.000 0.269 948 K C -0.973 175.632 176.600 0.010 0.000 0.987 948 K CA -0.019 56.264 56.287 -0.007 0.000 0.865 948 K CB 1.308 33.805 32.500 -0.004 0.000 1.090 948 K HN 0.557 nan 8.250 nan 0.000 0.450 949 L N 1.556 122.807 121.223 0.047 0.000 2.334 949 L HA 0.631 4.971 4.340 0.000 0.000 0.276 949 L C -0.417 176.491 176.870 0.063 0.000 1.014 949 L CA -0.828 54.063 54.840 0.085 0.000 0.815 949 L CB 2.035 44.184 42.059 0.150 0.000 1.268 949 L HN 0.728 nan 8.230 nan 0.000 0.428 950 S N 0.052 115.791 115.700 0.065 0.000 2.548 950 S HA 0.682 5.152 4.470 0.000 0.000 0.276 950 S C -0.171 174.456 174.600 0.044 0.000 1.129 950 S CA -0.763 57.462 58.200 0.043 0.000 0.931 950 S CB 1.654 64.871 63.200 0.029 0.000 1.068 950 S HN 0.782 nan 8.310 nan 0.000 0.480 951 G N 1.903 110.718 108.800 0.026 0.000 2.716 951 G HA2 0.497 4.457 3.960 0.000 0.000 0.251 951 G HA3 0.497 4.457 3.960 0.000 0.000 0.251 951 G C -2.386 172.526 174.900 0.020 0.000 1.224 951 G CA -1.253 43.856 45.100 0.015 0.000 0.891 951 G HN 0.637 nan 8.290 nan 0.000 0.561 952 P HA 0.251 nan 4.420 nan 0.000 0.266 952 P C 0.101 177.410 177.300 0.014 0.000 1.195 952 P CA 0.535 63.647 63.100 0.020 0.000 0.768 952 P CB 1.338 33.049 31.700 0.019 0.000 0.838 953 S N 0.000 115.708 115.700 0.014 0.000 2.498 953 S HA 0.000 4.470 4.470 0.000 0.000 0.327 953 S CA 0.000 58.206 58.200 0.010 0.000 1.107 953 S CB 0.000 63.205 63.200 0.008 0.000 0.593 953 S HN 0.000 nan 8.310 nan 0.000 0.517