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_D DATA FIRST_RESID 874 DATA SEQUENCE GPTVIKVQNX PFTVSIDEIL DFFYGYQVIP GSVCLKYNEK GXPTGEAXVA DATA SEQUENCE FESRDEATAA VIDLNDRPIG SRKVKLSGP 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 874 G HA2 0.000 nan 3.960 nan 0.000 0.244 874 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 874 G C 0.000 174.908 174.900 0.013 0.000 0.946 874 G CA 0.000 45.104 45.100 0.007 0.000 0.502 875 P HA 0.604 nan 4.420 nan 0.000 0.279 875 P C -0.701 176.623 177.300 0.039 0.000 1.282 875 P CA -0.098 63.018 63.100 0.026 0.000 0.788 875 P CB 1.041 32.745 31.700 0.007 0.000 1.139 876 T N 0.062 114.661 114.554 0.075 0.000 2.797 876 T HA 0.449 4.799 4.350 0.000 0.000 0.279 876 T C -0.085 174.685 174.700 0.116 0.000 0.991 876 T CA -0.542 61.608 62.100 0.083 0.000 0.979 876 T CB 1.103 70.021 68.868 0.084 0.000 0.943 876 T HN 0.437 nan 8.240 nan 0.000 0.444 877 V N 2.986 122.943 119.914 0.073 0.000 2.769 877 V HA 0.923 5.043 4.120 0.000 0.000 0.312 877 V C -0.470 175.674 176.094 0.082 0.000 1.058 877 V CA -1.040 61.294 62.300 0.058 0.000 0.952 877 V CB 1.128 32.954 31.823 0.005 0.000 1.019 877 V HN 0.923 nan 8.190 nan 0.000 0.445 878 I N 0.461 121.087 120.570 0.092 0.000 3.108 878 I HA 0.732 4.902 4.170 0.000 0.000 0.312 878 I C -0.662 175.501 176.117 0.076 0.000 1.095 878 I CA -1.071 60.292 61.300 0.105 0.000 1.000 878 I CB 2.216 40.325 38.000 0.182 0.000 1.229 878 I HN 0.807 nan 8.210 nan 0.000 0.454 879 K N 2.169 122.617 120.400 0.080 0.000 2.259 879 K HA 0.760 5.080 4.320 0.000 0.000 0.252 879 K C -1.749 174.902 176.600 0.086 0.000 0.936 879 K CA -0.704 55.620 56.287 0.061 0.000 0.810 879 K CB 2.174 34.695 32.500 0.035 0.000 1.143 879 K HN 0.623 nan 8.250 nan 0.000 0.427 880 V N 3.671 123.625 119.914 0.066 0.000 2.495 880 V HA 0.413 4.533 4.120 0.000 0.000 0.298 880 V C -0.632 175.456 176.094 -0.009 0.000 1.031 880 V CA -0.798 61.528 62.300 0.043 0.000 0.871 880 V CB 1.546 33.397 31.823 0.046 0.000 0.988 880 V HN 0.846 nan 8.190 nan 0.000 0.432 881 Q N 2.506 122.294 119.800 -0.020 0.000 2.495 881 Q HA 0.524 4.864 4.340 0.000 0.000 0.287 881 Q C -0.327 175.657 176.000 -0.027 0.000 1.078 881 Q CA -0.753 55.037 55.803 -0.023 0.000 0.793 881 Q CB 2.694 31.429 28.738 -0.005 0.000 1.459 881 Q HN 0.884 nan 8.270 nan 0.000 0.422 885 F N -0.323 119.597 119.950 -0.051 0.000 2.186 885 F HA -0.079 4.448 4.527 0.000 0.000 0.299 885 F C 1.385 177.153 175.800 -0.053 0.000 1.090 885 F CA 1.024 58.989 58.000 -0.058 0.000 1.307 885 F CB 0.187 39.159 39.000 -0.047 0.000 1.019 885 F HN 0.281 nan 8.300 nan 0.000 0.489 886 T N -0.506 114.147 114.554 0.164 0.000 2.738 886 T HA 0.526 4.876 4.350 0.000 0.000 0.298 886 T C -0.701 174.028 174.700 0.048 0.000 0.962 886 T CA -0.549 61.599 62.100 0.079 0.000 0.972 886 T CB 1.134 70.040 68.868 0.063 0.000 0.928 886 T HN -0.034 nan 8.240 nan 0.000 0.474 887 V N 2.937 122.866 119.914 0.025 0.000 3.048 887 V HA 0.772 4.892 4.120 0.000 0.000 0.303 887 V C -0.530 175.571 176.094 0.013 0.000 1.214 887 V CA -0.502 61.806 62.300 0.013 0.000 0.984 887 V CB 2.561 34.382 31.823 -0.004 0.000 1.054 887 V HN 1.264 nan 8.190 nan 0.000 0.430 888 S N 5.807 121.519 115.700 0.020 0.000 2.690 888 S HA 0.569 5.039 4.470 0.000 0.000 0.291 888 S C 0.919 175.541 174.600 0.035 0.000 1.138 888 S CA -0.845 57.371 58.200 0.027 0.000 1.013 888 S CB 1.492 64.711 63.200 0.032 0.000 1.053 888 S HN 0.638 nan 8.310 nan 0.000 0.539 889 I N 1.027 121.621 120.570 0.040 0.000 2.394 889 I HA -0.112 4.058 4.170 0.000 0.000 0.251 889 I C 1.983 178.143 176.117 0.072 0.000 1.136 889 I CA 1.208 62.540 61.300 0.052 0.000 1.425 889 I CB -1.695 36.330 38.000 0.042 0.000 1.079 889 I HN 0.719 nan 8.210 nan 0.000 0.425 890 D N 1.175 121.613 120.400 0.062 0.000 2.126 890 D HA -0.225 4.415 4.640 0.000 0.000 0.190 890 D C 2.176 178.528 176.300 0.088 0.000 1.001 890 D CA 1.546 55.589 54.000 0.071 0.000 0.841 890 D CB 0.018 40.851 40.800 0.054 0.000 0.949 890 D HN 0.367 nan 8.370 nan 0.000 0.446 891 E N -0.493 119.750 120.200 0.071 0.000 2.118 891 E HA -0.151 4.199 4.350 0.000 0.000 0.195 891 E C 2.311 178.971 176.600 0.100 0.000 0.992 891 E CA 0.631 57.074 56.400 0.072 0.000 0.804 891 E CB -0.024 29.699 29.700 0.038 0.000 0.741 891 E HN 0.401 nan 8.360 nan 0.000 0.458 892 I N 0.737 121.369 120.570 0.104 0.000 2.202 892 I HA -0.255 3.915 4.170 0.000 0.000 0.242 892 I C 2.286 178.597 176.117 0.323 0.000 1.091 892 I CA 0.884 62.281 61.300 0.162 0.000 1.368 892 I CB -0.190 37.901 38.000 0.151 0.000 1.058 892 I HN 0.117 nan 8.210 nan 0.000 0.410 893 L N 0.327 121.709 121.223 0.264 0.000 2.131 893 L HA -0.220 4.120 4.340 0.000 0.000 0.210 893 L C 2.108 179.164 176.870 0.310 0.000 1.092 893 L CA 1.130 56.150 54.840 0.300 0.000 0.759 893 L CB -0.703 41.467 42.059 0.185 0.000 0.903 893 L HN 0.265 nan 8.230 nan 0.000 0.435 894 D N -0.076 120.466 120.400 0.237 0.000 2.117 894 D HA -0.230 4.410 4.640 0.000 0.000 0.197 894 D C 1.892 178.335 176.300 0.239 0.000 0.987 894 D CA 1.194 55.323 54.000 0.214 0.000 0.829 894 D CB -0.271 40.615 40.800 0.144 0.000 0.961 894 D HN 0.217 nan 8.370 nan 0.000 0.460 895 F N 0.377 120.340 119.950 0.022 0.000 2.161 895 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 895 F C 1.464 177.169 175.800 -0.158 0.000 1.089 895 F CA 1.085 59.008 58.000 -0.127 0.000 1.282 895 F CB -0.195 38.621 39.000 -0.308 0.000 1.010 895 F HN -0.171 nan 8.300 nan 0.000 0.485 896 F N -0.157 120.018 119.950 0.375 0.000 2.695 896 F HA 0.074 4.601 4.527 0.000 0.000 0.301 896 F C 0.157 176.184 175.800 0.378 0.000 1.182 896 F CA -0.590 57.615 58.000 0.342 0.000 1.412 896 F CB -1.732 37.469 39.000 0.335 0.000 1.056 896 F HN -0.074 nan 8.300 nan 0.000 0.522 897 Y N 0.959 121.415 120.300 0.260 0.000 2.805 897 Y HA 0.296 4.847 4.550 0.000 0.000 0.331 897 Y C 1.198 177.157 175.900 0.098 0.000 1.241 897 Y CA 0.560 58.757 58.100 0.161 0.000 1.546 897 Y CB 0.289 38.788 38.460 0.065 0.000 1.248 897 Y HN 0.353 nan 8.280 nan 0.000 0.559 898 G N 3.641 112.084 108.800 -0.594 0.000 2.159 898 G HA2 -0.269 3.691 3.960 0.000 0.000 0.227 898 G HA3 -0.269 3.691 3.960 0.000 0.000 0.227 898 G C -0.876 173.617 174.900 -0.679 0.000 0.986 898 G CA -0.033 44.637 45.100 -0.718 0.000 0.651 898 G HN 0.677 nan 8.290 nan 0.000 0.523 899 Y N 0.027 120.346 120.300 0.033 0.000 2.442 899 Y HA 0.592 5.142 4.550 -0.000 0.000 0.344 899 Y C 0.452 176.459 175.900 0.179 0.000 0.976 899 Y CA -0.940 57.258 58.100 0.164 0.000 1.040 899 Y CB 1.676 40.358 38.460 0.370 0.000 1.228 899 Y HN 0.111 nan 8.280 nan 0.000 0.451 900 Q N 2.496 122.480 119.800 0.307 0.000 2.534 900 Q HA 0.279 4.619 4.340 0.000 0.000 0.223 900 Q C -0.570 175.504 176.000 0.123 0.000 1.239 900 Q CA -0.372 55.536 55.803 0.176 0.000 0.936 900 Q CB 0.333 29.136 28.738 0.108 0.000 1.457 900 Q HN 0.403 nan 8.270 nan 0.000 0.547 901 V N 3.814 123.710 119.914 -0.031 0.000 2.655 901 V HA 0.002 4.122 4.120 0.000 0.000 0.300 901 V C 0.678 176.636 176.094 -0.226 0.000 1.044 901 V CA -0.002 62.054 62.300 -0.407 0.000 1.095 901 V CB 0.406 31.993 31.823 -0.393 0.000 0.952 901 V HN 0.651 nan 8.190 nan 0.000 0.485 902 I N 8.101 128.511 120.570 -0.266 0.000 2.598 902 I HA 0.134 4.304 4.170 0.000 0.000 0.284 902 I C -1.684 174.364 176.117 -0.115 0.000 1.140 902 I CA -1.330 59.888 61.300 -0.137 0.000 1.420 902 I CB 0.737 38.666 38.000 -0.118 0.000 1.387 902 I HN 0.481 nan 8.210 nan 0.000 0.553 903 P HA 0.020 nan 4.420 nan 0.000 0.267 903 P C 0.672 177.944 177.300 -0.046 0.000 1.205 903 P CA 0.416 63.489 63.100 -0.046 0.000 0.765 903 P CB 0.876 32.562 31.700 -0.022 0.000 0.828 904 G N 2.853 111.628 108.800 -0.042 0.000 2.159 904 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 904 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 904 G C 0.774 175.643 174.900 -0.051 0.000 0.977 904 G CA 0.443 45.522 45.100 -0.036 0.000 0.652 904 G HN 0.703 nan 8.290 nan 0.000 0.531 905 S N -1.137 114.511 115.700 -0.085 0.000 2.556 905 S HA 0.497 4.967 4.470 0.000 0.000 0.216 905 S C 0.835 175.369 174.600 -0.111 0.000 0.970 905 S CA 0.518 58.654 58.200 -0.106 0.000 0.912 905 S CB 0.706 63.810 63.200 -0.159 0.000 0.790 905 S HN 0.820 nan 8.310 nan 0.000 0.504 906 V N 3.207 123.066 119.914 -0.090 0.000 2.521 906 V HA 0.315 4.435 4.120 0.000 0.000 0.286 906 V C 0.647 176.722 176.094 -0.031 0.000 1.034 906 V CA -0.709 61.552 62.300 -0.066 0.000 1.045 906 V CB -0.303 31.505 31.823 -0.025 0.000 0.974 906 V HN 0.760 nan 8.190 nan 0.000 0.480 907 C N 5.890 125.175 119.300 -0.025 0.000 2.431 907 C HA 0.741 5.201 4.460 0.000 0.000 0.321 907 C C -0.822 174.172 174.990 0.008 0.000 1.202 907 C CA -1.241 57.781 59.018 0.006 0.000 1.398 907 C CB 0.439 28.184 27.740 0.009 0.000 2.047 907 C HN 0.576 nan 8.230 nan 0.000 0.465 908 L N 3.586 124.828 121.223 0.030 0.000 2.349 908 L HA 0.432 4.772 4.340 0.000 0.000 0.275 908 L C 0.604 177.440 176.870 -0.056 0.000 1.115 908 L CA 0.501 55.305 54.840 -0.060 0.000 0.820 908 L CB 0.373 42.364 42.059 -0.113 0.000 1.135 908 L HN 0.734 nan 8.230 nan 0.000 0.445 909 K N 3.080 123.381 120.400 -0.166 0.000 2.205 909 K HA 0.386 4.706 4.320 0.000 0.000 0.279 909 K C -1.329 175.078 176.600 -0.322 0.000 1.027 909 K CA -0.258 55.961 56.287 -0.113 0.000 0.932 909 K CB 0.774 33.217 32.500 -0.095 0.000 1.032 909 K HN 0.282 nan 8.250 nan 0.000 0.466 910 Y N 1.668 121.923 120.300 -0.075 0.000 2.446 910 Y HA 0.150 4.700 4.550 -0.000 0.000 0.345 910 Y C 0.516 176.374 175.900 -0.069 0.000 0.984 910 Y CA -1.230 56.820 58.100 -0.083 0.000 1.058 910 Y CB 1.195 39.617 38.460 -0.062 0.000 1.220 910 Y HN 0.698 nan 8.280 nan 0.000 0.455 911 N N 0.480 119.193 118.700 0.022 0.000 2.374 911 N HA 0.021 4.761 4.740 0.000 0.000 0.284 911 N C 0.680 176.214 175.510 0.039 0.000 1.280 911 N CA -0.175 52.881 53.050 0.009 0.000 0.963 911 N CB 0.173 38.644 38.487 -0.026 0.000 1.141 911 N HN 0.723 nan 8.380 nan 0.000 0.565 912 E N -0.689 119.524 120.200 0.022 0.000 2.267 912 E HA -0.192 4.158 4.350 0.000 0.000 0.197 912 E C 0.473 177.087 176.600 0.024 0.000 0.998 912 E CA 1.076 57.489 56.400 0.022 0.000 0.830 912 E CB -0.401 29.308 29.700 0.014 0.000 0.751 912 E HN 0.606 nan 8.360 nan 0.000 0.491 913 K N 1.045 121.462 120.400 0.029 0.000 2.404 913 K HA 0.194 4.514 4.320 0.000 0.000 0.194 913 K C 0.781 177.407 176.600 0.043 0.000 1.023 913 K CA 0.347 56.652 56.287 0.030 0.000 1.094 913 K CB 0.700 33.218 32.500 0.030 0.000 0.841 913 K HN 0.216 nan 8.250 nan 0.000 0.523 917 T N -4.178 109.893 114.554 -0.805 0.000 3.144 917 T HA 0.488 4.838 4.350 0.000 0.000 0.290 917 T C 1.008 175.321 174.700 -0.645 0.000 0.966 917 T CA 0.626 62.170 62.100 -0.927 0.000 0.907 917 T CB -0.048 68.580 68.868 -0.401 0.000 1.152 917 T HN 1.286 nan 8.240 nan 0.000 0.532 918 G N 1.424 109.931 108.800 -0.488 0.000 2.132 918 G HA2 -0.183 3.777 3.960 0.000 0.000 0.228 918 G HA3 -0.183 3.777 3.960 0.000 0.000 0.228 918 G C -0.426 174.406 174.900 -0.113 0.000 1.000 918 G CA -0.137 44.878 45.100 -0.142 0.000 0.693 918 G HN 0.652 nan 8.290 nan 0.000 0.515 919 E N -0.428 119.672 120.200 -0.167 0.000 2.227 919 E HA 0.792 5.142 4.350 0.000 0.000 0.268 919 E C 0.186 176.719 176.600 -0.112 0.000 0.907 919 E CA -0.184 56.148 56.400 -0.113 0.000 0.786 919 E CB 2.161 31.799 29.700 -0.104 0.000 1.191 919 E HN 0.890 nan 8.360 nan 0.000 0.411 923 A N 3.618 126.160 122.820 -0.464 0.000 2.337 923 A HA 1.045 5.365 4.320 0.000 0.000 0.331 923 A C -1.409 175.795 177.584 -0.633 0.000 1.137 923 A CA -0.417 51.398 52.037 -0.370 0.000 0.807 923 A CB 1.244 20.144 19.000 -0.167 0.000 1.250 923 A HN 0.701 nan 8.150 nan 0.000 0.468 924 F N -0.556 119.339 119.950 -0.092 0.000 2.563 924 F HA 0.433 4.959 4.527 -0.000 0.000 0.316 924 F C 1.239 177.017 175.800 -0.036 0.000 1.076 924 F CA -0.532 57.430 58.000 -0.064 0.000 0.921 924 F CB 2.256 41.221 39.000 -0.058 0.000 1.209 924 F HN 0.841 nan 8.300 nan 0.000 0.462 925 E N 0.668 120.962 120.200 0.157 0.000 2.265 925 E HA -0.115 4.235 4.350 0.000 0.000 0.196 925 E C 0.181 176.831 176.600 0.083 0.000 0.996 925 E CA 0.808 57.260 56.400 0.086 0.000 0.832 925 E CB 0.242 29.976 29.700 0.057 0.000 0.756 925 E HN 0.391 nan 8.360 nan 0.000 0.491 926 S N -0.798 114.965 115.700 0.106 0.000 2.532 926 S HA 0.281 4.751 4.470 0.000 0.000 0.299 926 S C 0.408 175.023 174.600 0.024 0.000 1.105 926 S CA -0.877 57.355 58.200 0.053 0.000 1.018 926 S CB 1.849 65.069 63.200 0.032 0.000 1.021 926 S HN 0.267 nan 8.310 nan 0.000 0.483 927 R N 2.647 123.154 120.500 0.012 0.000 2.103 927 R HA -0.147 4.193 4.340 0.000 0.000 0.242 927 R C 0.833 177.103 176.300 -0.050 0.000 1.142 927 R CA 2.472 58.566 56.100 -0.010 0.000 0.960 927 R CB -0.506 29.791 30.300 -0.004 0.000 0.858 927 R HN 0.759 nan 8.270 nan 0.000 0.439 928 D N 0.132 120.509 120.400 -0.038 0.000 2.149 928 D HA -0.163 4.477 4.640 0.000 0.000 0.198 928 D C 1.687 177.931 176.300 -0.093 0.000 0.990 928 D CA 1.396 55.367 54.000 -0.049 0.000 0.839 928 D CB -0.029 40.756 40.800 -0.024 0.000 0.948 928 D HN 0.426 nan 8.370 nan 0.000 0.460 929 E N 0.199 120.325 120.200 -0.123 0.000 2.046 929 E HA -0.065 4.285 4.350 0.000 0.000 0.190 929 E C 2.183 178.425 176.600 -0.597 0.000 0.982 929 E CA 0.789 57.055 56.400 -0.224 0.000 0.800 929 E CB -0.129 29.489 29.700 -0.136 0.000 0.756 929 E HN 0.207 nan 8.360 nan 0.000 0.449 930 A N 1.432 123.857 122.820 -0.659 0.000 1.892 930 A HA -0.229 4.091 4.320 0.000 0.000 0.218 930 A C 2.458 179.793 177.584 -0.415 0.000 1.188 930 A CA 2.321 53.897 52.037 -0.769 0.000 0.631 930 A CB -1.137 17.739 19.000 -0.207 0.000 0.822 930 A HN 0.201 nan 8.150 nan 0.000 0.447 931 T N 0.177 114.596 114.554 -0.225 0.000 2.746 931 T HA -0.028 4.323 4.350 0.000 0.000 0.267 931 T C 2.215 176.839 174.700 -0.127 0.000 1.039 931 T CA 1.685 63.707 62.100 -0.130 0.000 1.142 931 T CB -0.508 68.316 68.868 -0.073 0.000 0.866 931 T HN 0.643 nan 8.240 nan 0.000 0.444 932 A N 1.579 124.319 122.820 -0.134 0.000 1.883 932 A HA 0.091 4.411 4.320 0.000 0.000 0.217 932 A C 2.679 180.176 177.584 -0.146 0.000 1.186 932 A CA 1.974 53.978 52.037 -0.056 0.000 0.624 932 A CB -1.226 17.803 19.000 0.048 0.000 0.822 932 A HN 0.513 nan 8.150 nan 0.000 0.444 933 A N -0.707 121.868 122.820 -0.409 0.000 1.908 933 A HA -0.048 4.272 4.320 0.000 0.000 0.218 933 A C 2.242 179.709 177.584 -0.195 0.000 1.181 933 A CA 1.932 53.604 52.037 -0.610 0.000 0.627 933 A CB -0.955 17.660 19.000 -0.641 0.000 0.818 933 A HN 0.426 nan 8.150 nan 0.000 0.445 934 V N 0.010 119.856 119.914 -0.115 0.000 2.427 934 V HA -0.224 3.896 4.120 0.000 0.000 0.248 934 V C 2.368 178.458 176.094 -0.007 0.000 1.051 934 V CA 1.913 64.210 62.300 -0.006 0.000 1.048 934 V CB -0.538 31.286 31.823 0.002 0.000 0.666 934 V HN 0.572 nan 8.190 nan 0.000 0.456 935 I N -0.066 120.487 120.570 -0.029 0.000 2.406 935 I HA -0.141 4.029 4.170 0.000 0.000 0.249 935 I C 2.137 178.253 176.117 -0.001 0.000 1.122 935 I CA 1.213 62.509 61.300 -0.007 0.000 1.431 935 I CB -0.396 37.600 38.000 -0.006 0.000 1.087 935 I HN 0.310 nan 8.210 nan 0.000 0.424 936 D N 1.024 121.418 120.400 -0.010 0.000 2.103 936 D HA -0.073 4.567 4.640 0.000 0.000 0.199 936 D C 2.136 178.420 176.300 -0.027 0.000 0.978 936 D CA 1.364 55.371 54.000 0.012 0.000 0.829 936 D CB -0.134 40.729 40.800 0.106 0.000 0.981 936 D HN 0.286 nan 8.370 nan 0.000 0.464 937 L N -0.054 121.126 121.223 -0.072 0.000 2.585 937 L HA 0.121 4.462 4.340 0.000 0.000 0.226 937 L C 0.680 177.590 176.870 0.066 0.000 1.113 937 L CA -0.393 54.382 54.840 -0.109 0.000 0.876 937 L CB -0.273 41.591 42.059 -0.325 0.000 1.072 937 L HN -0.119 nan 8.230 nan 0.000 0.468 938 N N 1.101 119.844 118.700 0.071 0.000 2.412 938 N HA -0.129 4.611 4.740 0.000 0.000 0.254 938 N C 0.601 176.159 175.510 0.081 0.000 1.232 938 N CA 0.999 54.105 53.050 0.093 0.000 0.880 938 N CB 0.360 38.884 38.487 0.060 0.000 1.076 938 N HN 0.136 nan 8.380 nan 0.000 0.458 939 D N -0.287 120.168 120.400 0.091 0.000 2.946 939 D HA -0.211 4.429 4.640 0.000 0.000 0.202 939 D C -0.575 175.782 176.300 0.095 0.000 1.068 939 D CA 0.991 55.034 54.000 0.072 0.000 1.011 939 D CB -0.589 40.238 40.800 0.044 0.000 1.105 939 D HN 0.620 nan 8.370 nan 0.000 0.425 940 R N 0.499 121.095 120.500 0.160 0.000 2.531 940 R HA 0.476 4.816 4.340 0.000 0.000 0.273 940 R C -2.125 174.352 176.300 0.295 0.000 1.070 940 R CA -1.077 55.132 56.100 0.182 0.000 1.112 940 R CB 0.696 31.037 30.300 0.068 0.000 1.049 940 R HN 0.163 nan 8.270 nan 0.000 0.508 941 P HA 0.273 nan 4.420 nan 0.000 0.282 941 P C -0.755 176.631 177.300 0.144 0.000 1.259 941 P CA -0.163 63.017 63.100 0.133 0.000 0.826 941 P CB 1.184 32.929 31.700 0.074 0.000 1.064 942 I N 0.853 121.417 120.570 -0.010 0.000 2.478 942 I HA 0.403 4.573 4.170 0.000 0.000 0.287 942 I C 1.004 177.106 176.117 -0.024 0.000 1.042 942 I CA -0.274 60.994 61.300 -0.053 0.000 1.067 942 I CB 1.531 39.397 38.000 -0.223 0.000 1.233 942 I HN 0.707 nan 8.210 nan 0.000 0.431 943 G N 4.714 113.516 108.800 0.003 0.000 2.566 943 G HA2 -0.281 3.679 3.960 0.000 0.000 0.280 943 G HA3 -0.281 3.679 3.960 0.000 0.000 0.280 943 G C 0.419 175.320 174.900 0.002 0.000 1.225 943 G CA 0.340 45.441 45.100 0.001 0.000 0.966 943 G HN 0.549 nan 8.290 nan 0.000 0.560 944 S N 1.345 117.041 115.700 -0.005 0.000 2.614 944 S HA 0.315 4.785 4.470 0.000 0.000 0.230 944 S C 0.798 175.394 174.600 -0.007 0.000 0.952 944 S CA 0.402 58.599 58.200 -0.005 0.000 0.949 944 S CB 0.000 63.194 63.200 -0.010 0.000 0.786 944 S HN 0.586 nan 8.310 nan 0.000 0.478 945 R N 1.349 121.843 120.500 -0.009 0.000 2.637 945 R HA 0.422 4.762 4.340 0.000 0.000 0.291 945 R C -0.853 175.441 176.300 -0.009 0.000 0.963 945 R CA -0.714 55.379 56.100 -0.011 0.000 0.901 945 R CB 1.486 31.776 30.300 -0.017 0.000 1.160 945 R HN 0.063 nan 8.270 nan 0.000 0.457 946 K N 2.048 122.449 120.400 0.001 0.000 2.297 946 K HA 0.181 4.501 4.320 0.000 0.000 0.286 946 K C 0.166 176.763 176.600 -0.004 0.000 1.053 946 K CA -0.443 55.852 56.287 0.014 0.000 0.940 946 K CB 1.109 33.621 32.500 0.021 0.000 1.019 946 K HN 0.385 nan 8.250 nan 0.000 0.475 947 V N -0.011 119.893 119.914 -0.018 0.000 2.713 947 V HA 0.434 4.554 4.120 0.000 0.000 0.307 947 V C -0.536 175.558 176.094 0.001 0.000 1.052 947 V CA -0.950 61.319 62.300 -0.051 0.000 0.967 947 V CB 1.293 33.002 31.823 -0.189 0.000 1.019 947 V HN 0.605 nan 8.190 nan 0.000 0.459 948 K N 4.178 124.578 120.400 0.000 0.000 2.213 948 K HA 0.674 4.994 4.320 0.000 0.000 0.270 948 K C -1.116 175.509 176.600 0.041 0.000 1.002 948 K CA -0.398 55.904 56.287 0.026 0.000 0.868 948 K CB 1.684 34.195 32.500 0.019 0.000 1.093 948 K HN 0.629 nan 8.250 nan 0.000 0.454 949 L N 1.904 123.169 121.223 0.070 0.000 2.334 949 L HA 0.504 4.844 4.340 0.000 0.000 0.273 949 L C -0.071 176.844 176.870 0.074 0.000 1.013 949 L CA -0.590 54.311 54.840 0.102 0.000 0.816 949 L CB 1.937 44.090 42.059 0.157 0.000 1.278 949 L HN 0.799 nan 8.230 nan 0.000 0.431 950 S N 0.295 116.039 115.700 0.073 0.000 2.625 950 S HA 0.977 5.447 4.470 0.000 0.000 0.271 950 S C -0.351 174.279 174.600 0.050 0.000 1.161 950 S CA -0.220 58.010 58.200 0.049 0.000 0.820 950 S CB 2.158 65.379 63.200 0.035 0.000 1.137 950 S HN 1.263 nan 8.310 nan 0.000 0.470 951 G N 0.681 109.501 108.800 0.034 0.000 2.466 951 G HA2 0.164 4.124 3.960 0.000 0.000 0.316 951 G HA3 0.164 4.124 3.960 0.000 0.000 0.316 951 G C -3.120 171.792 174.900 0.019 0.000 1.270 951 G CA -0.399 44.719 45.100 0.030 0.000 0.982 951 G HN 0.832 nan 8.290 nan 0.000 0.506 952 P HA 0.000 nan 4.420 nan 0.000 0.216 952 P CA 0.000 63.114 63.100 0.023 0.000 0.800 952 P CB 0.000 31.709 31.700 0.016 0.000 0.726