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 2cxk_1_E DATA FIRST_RESID 869 DATA SEQUENCE SSGXVTDYSP EWSYPEGGVK VLITGPWQEA SNNYSCLFDQ ISVPASLIQP DATA SEQUENCE GVLRCYCPAH DTGLVTLQVA FNNQIISNSV VFEYKS 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 869 S HA 0.000 nan 4.470 nan 0.000 0.327 869 S C 0.000 174.715 174.600 0.191 0.000 1.055 869 S CA 0.000 58.259 58.200 0.098 0.000 1.107 869 S CB 0.000 63.275 63.200 0.125 0.000 0.593 870 S N 1.260 117.031 115.700 0.118 0.000 2.564 870 S HA 0.679 5.150 4.470 0.000 0.000 0.278 870 S C 0.330 174.979 174.600 0.081 0.000 1.333 870 S CA 0.875 59.166 58.200 0.151 0.000 1.048 870 S CB 0.800 64.054 63.200 0.091 0.000 0.900 870 S HN 0.929 nan 8.310 nan 0.000 0.505 874 T N -1.142 113.407 114.554 -0.008 0.000 3.044 874 T HA 0.251 4.601 4.350 0.000 0.000 0.255 874 T C 0.312 175.060 174.700 0.081 0.000 1.073 874 T CA 1.089 63.189 62.100 -0.000 0.000 1.125 874 T CB 0.520 69.344 68.868 -0.072 0.000 0.908 874 T HN 0.638 nan 8.240 nan 0.000 0.480 875 D N -0.325 120.172 120.400 0.162 0.000 2.742 875 D HA 0.402 5.042 4.640 0.000 0.000 0.262 875 D C -2.119 174.405 176.300 0.373 0.000 1.240 875 D CA -0.706 53.422 54.000 0.213 0.000 0.752 875 D CB 1.864 42.707 40.800 0.070 0.000 1.290 875 D HN 0.290 nan 8.370 nan 0.000 0.420 876 Y N -1.323 119.012 120.300 0.058 0.000 2.558 876 Y HA 0.717 5.268 4.550 0.000 0.000 0.333 876 Y C -1.235 174.706 175.900 0.070 0.000 1.125 876 Y CA -0.983 57.160 58.100 0.072 0.000 1.039 876 Y CB 1.298 39.812 38.460 0.091 0.000 1.331 876 Y HN 0.194 nan 8.280 nan 0.000 0.456 877 S N 3.359 119.143 115.700 0.140 0.000 2.563 877 S HA 0.680 5.150 4.470 0.000 0.000 0.279 877 S C -3.205 171.424 174.600 0.048 0.000 1.155 877 S CA -1.081 57.137 58.200 0.031 0.000 0.928 877 S CB 1.827 65.022 63.200 -0.009 0.000 1.107 877 S HN 0.663 nan 8.310 nan 0.000 0.462 878 P HA 0.288 nan 4.420 nan 0.000 0.277 878 P C -0.061 177.233 177.300 -0.009 0.000 1.271 878 P CA -0.228 62.805 63.100 -0.111 0.000 0.795 878 P CB 0.438 31.895 31.700 -0.406 0.000 1.101 879 E N 0.001 120.146 120.200 -0.091 0.000 2.463 879 E HA 0.084 4.434 4.350 0.000 0.000 0.193 879 E C -0.113 176.166 176.600 -0.535 0.000 1.041 879 E CA -0.302 56.040 56.400 -0.096 0.000 0.879 879 E CB -0.034 29.584 29.700 -0.137 0.000 0.997 879 E HN 0.520 nan 8.360 nan 0.000 0.478 880 W N -0.263 120.571 121.300 -0.778 0.000 3.025 880 W HA 0.686 5.346 4.660 0.000 0.000 0.343 880 W C -1.587 174.544 176.519 -0.646 0.000 1.246 880 W CA -1.138 55.583 57.345 -1.039 0.000 1.178 880 W CB 1.016 30.134 29.460 -0.570 0.000 1.463 880 W HN -0.126 nan 8.180 nan 0.000 0.578 881 S N 0.022 115.452 115.700 -0.450 0.000 2.570 881 S HA 0.625 5.095 4.470 0.000 0.000 0.270 881 S C -1.788 172.874 174.600 0.103 0.000 1.149 881 S CA -0.356 57.651 58.200 -0.322 0.000 0.837 881 S CB 1.137 64.291 63.200 -0.078 0.000 1.124 881 S HN 0.323 nan 8.310 nan 0.000 0.465 882 Y N 1.921 122.401 120.300 0.301 0.000 2.299 882 Y HA 0.333 4.883 4.550 0.000 0.000 0.335 882 Y C -1.401 174.739 175.900 0.400 0.000 1.287 882 Y CA -1.432 56.882 58.100 0.357 0.000 1.424 882 Y CB -0.043 38.574 38.460 0.263 0.000 1.326 882 Y HN 0.499 nan 8.280 nan 0.000 0.567 883 P HA -0.227 nan 4.420 nan 0.000 0.217 883 P C 0.998 178.432 177.300 0.223 0.000 1.148 883 P CA 2.258 65.553 63.100 0.325 0.000 0.828 883 P CB 0.097 31.920 31.700 0.205 0.000 0.783 884 E N -0.557 119.778 120.200 0.226 0.000 2.268 884 E HA -0.014 4.336 4.350 0.000 0.000 0.195 884 E C 1.292 177.982 176.600 0.149 0.000 0.995 884 E CA 0.757 57.244 56.400 0.145 0.000 0.836 884 E CB -0.891 28.883 29.700 0.124 0.000 0.763 884 E HN 0.149 nan 8.360 nan 0.000 0.491 885 G N 0.946 109.891 108.800 0.242 0.000 2.569 885 G HA2 -0.227 3.734 3.960 0.000 0.000 0.259 885 G HA3 -0.227 3.734 3.960 0.000 0.000 0.259 885 G C 0.775 175.737 174.900 0.104 0.000 1.263 885 G CA 0.495 45.718 45.100 0.204 0.000 0.928 885 G HN 1.200 nan 8.290 nan 0.000 0.572 886 G N -2.695 106.133 108.800 0.047 0.000 2.246 886 G HA2 0.160 4.120 3.960 0.000 0.000 0.273 886 G HA3 0.160 4.120 3.960 0.000 0.000 0.273 886 G C 0.191 175.113 174.900 0.037 0.000 1.055 886 G CA 0.967 46.083 45.100 0.026 0.000 0.851 886 G HN 1.842 nan 8.290 nan 0.000 0.500 887 V N 0.217 120.156 119.914 0.042 0.000 2.555 887 V HA 0.484 4.604 4.120 0.000 0.000 0.302 887 V C 0.738 176.889 176.094 0.095 0.000 1.038 887 V CA -0.952 61.364 62.300 0.027 0.000 0.887 887 V CB 1.912 33.688 31.823 -0.078 0.000 0.991 887 V HN 0.456 nan 8.190 nan 0.000 0.434 888 K N 3.423 123.918 120.400 0.158 0.000 2.350 888 K HA 0.488 4.809 4.320 0.000 0.000 0.279 888 K C -1.206 175.403 176.600 0.014 0.000 1.027 888 K CA -0.119 56.259 56.287 0.152 0.000 0.969 888 K CB 0.918 33.534 32.500 0.193 0.000 0.954 888 K HN 0.481 nan 8.250 nan 0.000 0.474 889 V N 6.176 126.066 119.914 -0.039 0.000 2.577 889 V HA 0.336 4.456 4.120 0.000 0.000 0.303 889 V C -0.423 175.668 176.094 -0.006 0.000 1.042 889 V CA -0.912 61.402 62.300 0.023 0.000 0.872 889 V CB 1.620 33.497 31.823 0.091 0.000 0.998 889 V HN 0.717 nan 8.190 nan 0.000 0.423 890 L N 5.597 126.844 121.223 0.039 0.000 2.309 890 L HA 0.651 4.991 4.340 0.000 0.000 0.282 890 L C -0.742 176.191 176.870 0.104 0.000 1.036 890 L CA -0.433 54.428 54.840 0.035 0.000 0.806 890 L CB 1.663 43.745 42.059 0.038 0.000 1.220 890 L HN 0.485 nan 8.230 nan 0.000 0.429 891 I N 1.987 122.615 120.570 0.097 0.000 2.478 891 I HA 0.318 4.488 4.170 0.000 0.000 0.287 891 I C -0.010 176.316 176.117 0.349 0.000 1.042 891 I CA -0.428 60.983 61.300 0.186 0.000 1.067 891 I CB 2.286 40.317 38.000 0.052 0.000 1.233 891 I HN 0.576 nan 8.210 nan 0.000 0.431 892 T N 1.734 116.478 114.554 0.315 0.000 2.925 892 T HA 0.943 5.293 4.350 0.000 0.000 0.285 892 T C 0.028 174.699 174.700 -0.048 0.000 1.021 892 T CA -0.561 61.658 62.100 0.200 0.000 1.042 892 T CB 2.405 71.301 68.868 0.047 0.000 1.037 892 T HN 0.937 nan 8.240 nan 0.000 0.481 893 G N 0.924 109.286 108.800 -0.729 0.000 2.393 893 G HA2 0.496 4.456 3.960 0.000 0.000 0.264 893 G HA3 0.496 4.456 3.960 0.000 0.000 0.264 893 G C -2.698 171.407 174.900 -1.324 0.000 1.221 893 G CA -0.595 43.729 45.100 -1.293 0.000 0.912 893 G HN 0.555 nan 8.290 nan 0.000 0.483 894 P HA 0.169 nan 4.420 nan 0.000 0.253 894 P C -0.407 176.690 177.300 -0.339 0.000 1.459 894 P CA -0.380 62.356 63.100 -0.606 0.000 0.908 894 P CB -0.440 31.032 31.700 -0.380 0.000 1.470 895 W N 1.200 122.450 121.300 -0.084 0.000 2.591 895 W HA 0.128 4.788 4.660 -0.000 0.000 0.330 895 W C 1.186 177.678 176.519 -0.045 0.000 1.435 895 W CA -0.920 56.361 57.345 -0.106 0.000 1.350 895 W CB -0.050 29.188 29.460 -0.370 0.000 1.434 895 W HN 0.057 nan 8.180 nan 0.000 0.553 896 Q N 1.415 121.345 119.800 0.216 0.000 2.477 896 Q HA -0.004 4.336 4.340 0.000 0.000 0.252 896 Q C 0.730 176.814 176.000 0.139 0.000 0.869 896 Q CA 0.349 56.223 55.803 0.117 0.000 0.969 896 Q CB -0.208 28.552 28.738 0.037 0.000 1.144 896 Q HN 0.508 nan 8.270 nan 0.000 0.577 897 E N 1.319 121.590 120.200 0.119 0.000 2.892 897 E HA -0.123 4.227 4.350 0.000 0.000 0.273 897 E C 0.620 177.307 176.600 0.144 0.000 0.921 897 E CA 0.682 57.071 56.400 -0.018 0.000 0.968 897 E CB 0.476 29.866 29.700 -0.518 0.000 0.941 897 E HN 0.265 nan 8.360 nan 0.000 0.492 898 A N 3.299 126.173 122.820 0.090 0.000 1.956 898 A HA -0.038 4.282 4.320 0.000 0.000 0.212 898 A C 1.284 178.954 177.584 0.142 0.000 1.188 898 A CA 0.545 52.652 52.037 0.116 0.000 0.675 898 A CB 0.164 19.208 19.000 0.073 0.000 0.845 898 A HN 0.484 nan 8.150 nan 0.000 0.455 899 S N 0.747 116.533 115.700 0.144 0.000 2.558 899 S HA -0.041 4.429 4.470 0.000 0.000 0.293 899 S C 0.354 175.050 174.600 0.160 0.000 1.292 899 S CA -0.118 58.171 58.200 0.149 0.000 1.063 899 S CB -0.165 63.161 63.200 0.211 0.000 0.831 899 S HN 0.463 nan 8.310 nan 0.000 0.499 900 N N 3.529 122.281 118.700 0.088 0.000 3.303 900 N HA 0.209 4.949 4.740 0.000 0.000 0.304 900 N C -0.602 174.901 175.510 -0.011 0.000 1.302 900 N CA -0.158 52.944 53.050 0.085 0.000 1.213 900 N CB -0.569 37.955 38.487 0.061 0.000 1.481 900 N HN 0.581 nan 8.380 nan 0.000 0.546 901 N N 0.245 118.875 118.700 -0.117 0.000 2.365 901 N HA 0.145 4.885 4.740 0.000 0.000 0.257 901 N C -1.297 173.981 175.510 -0.388 0.000 1.287 901 N CA -0.359 52.471 53.050 -0.366 0.000 0.882 901 N CB 0.294 38.352 38.487 -0.714 0.000 1.250 901 N HN 0.243 nan 8.380 nan 0.000 0.507 902 Y N 0.915 121.194 120.300 -0.034 0.000 2.316 902 Y HA 0.537 5.087 4.550 0.000 0.000 0.324 902 Y C 1.060 176.901 175.900 -0.099 0.000 1.267 902 Y CA -0.523 57.572 58.100 -0.009 0.000 1.311 902 Y CB 1.117 39.569 38.460 -0.014 0.000 1.267 902 Y HN -0.004 nan 8.280 nan 0.000 0.516 903 S N -0.227 115.513 115.700 0.068 0.000 2.596 903 S HA 0.767 5.237 4.470 0.000 0.000 0.270 903 S C -1.708 172.845 174.600 -0.079 0.000 1.155 903 S CA -0.989 57.201 58.200 -0.018 0.000 0.827 903 S CB 1.184 64.365 63.200 -0.030 0.000 1.130 903 S HN 0.601 nan 8.310 nan 0.000 0.467 904 C N 1.507 120.767 119.300 -0.067 0.000 2.498 904 C HA 0.702 5.162 4.460 0.000 0.000 0.316 904 C C -0.655 174.289 174.990 -0.075 0.000 1.209 904 C CA -0.756 58.174 59.018 -0.146 0.000 1.518 904 C CB 0.559 28.212 27.740 -0.146 0.000 2.147 904 C HN 0.822 nan 8.230 nan 0.000 0.483 905 L N 2.723 123.821 121.223 -0.208 0.000 2.305 905 L HA 0.548 4.888 4.340 0.000 0.000 0.284 905 L C -1.107 175.616 176.870 -0.245 0.000 1.013 905 L CA -0.168 54.614 54.840 -0.096 0.000 0.819 905 L CB 0.754 42.767 42.059 -0.077 0.000 1.227 905 L HN 0.524 nan 8.230 nan 0.000 0.417 906 F N 2.034 121.949 119.950 -0.058 0.000 2.332 906 F HA 0.215 4.742 4.527 0.000 0.000 0.368 906 F C 0.565 176.382 175.800 0.027 0.000 1.110 906 F CA -0.737 57.240 58.000 -0.039 0.000 1.087 906 F CB 0.784 39.773 39.000 -0.019 0.000 1.235 906 F HN 0.562 nan 8.300 nan 0.000 0.470 907 D N 2.956 123.428 120.400 0.120 0.000 2.689 907 D HA -0.245 4.395 4.640 0.000 0.000 0.237 907 D C 0.798 177.174 176.300 0.127 0.000 1.148 907 D CA 1.033 55.108 54.000 0.126 0.000 0.656 907 D CB -0.453 40.456 40.800 0.182 0.000 1.050 907 D HN 0.700 nan 8.370 nan 0.000 0.426 908 Q N -2.231 117.613 119.800 0.073 0.000 2.305 908 Q HA -0.229 4.111 4.340 0.000 0.000 0.203 908 Q C 0.409 176.455 176.000 0.077 0.000 0.663 908 Q CA 1.564 57.401 55.803 0.056 0.000 1.389 908 Q CB -1.753 27.014 28.738 0.049 0.000 1.566 908 Q HN 0.756 nan 8.270 nan 0.000 0.755 909 I N 1.403 122.051 120.570 0.130 0.000 2.379 909 I HA 0.121 4.292 4.170 0.000 0.000 0.290 909 I C 0.837 177.037 176.117 0.138 0.000 1.063 909 I CA 0.053 61.430 61.300 0.128 0.000 1.351 909 I CB 1.195 39.291 38.000 0.161 0.000 1.410 909 I HN -0.072 nan 8.210 nan 0.000 0.505 910 S N 6.457 122.207 115.700 0.083 0.000 2.537 910 S HA 0.608 5.079 4.470 0.000 0.000 0.275 910 S C -0.419 174.224 174.600 0.071 0.000 1.272 910 S CA -0.639 57.603 58.200 0.070 0.000 1.050 910 S CB 0.811 64.026 63.200 0.025 0.000 0.961 910 S HN 0.441 nan 8.310 nan 0.000 0.496 911 V N 3.212 123.176 119.914 0.085 0.000 2.876 911 V HA 0.800 4.920 4.120 0.000 0.000 0.312 911 V C -2.717 173.400 176.094 0.039 0.000 1.085 911 V CA -2.482 59.856 62.300 0.063 0.000 0.945 911 V CB 1.630 33.493 31.823 0.067 0.000 1.017 911 V HN 0.745 nan 8.190 nan 0.000 0.428 912 P HA 0.546 nan 4.420 nan 0.000 0.272 912 P C -0.586 176.706 177.300 -0.014 0.000 1.240 912 P CA 0.026 63.133 63.100 0.011 0.000 0.791 912 P CB 1.507 33.220 31.700 0.022 0.000 0.978 913 A N 0.971 123.781 122.820 -0.017 0.000 2.475 913 A HA 0.622 4.942 4.320 0.000 0.000 0.301 913 A C -0.664 176.909 177.584 -0.018 0.000 1.059 913 A CA -0.516 51.481 52.037 -0.067 0.000 0.710 913 A CB 1.204 20.136 19.000 -0.115 0.000 1.288 913 A HN 0.400 nan 8.150 nan 0.000 0.408 914 S N 0.517 116.181 115.700 -0.061 0.000 2.472 914 S HA 0.507 4.977 4.470 0.000 0.000 0.303 914 S C -0.677 173.904 174.600 -0.032 0.000 1.099 914 S CA -0.425 57.772 58.200 -0.005 0.000 1.077 914 S CB 1.280 64.478 63.200 -0.003 0.000 1.031 914 S HN 0.759 nan 8.310 nan 0.000 0.487 915 L N 5.431 126.671 121.223 0.029 0.000 2.363 915 L HA 0.283 4.623 4.340 0.000 0.000 0.286 915 L C 0.896 177.781 176.870 0.025 0.000 1.106 915 L CA 0.088 54.928 54.840 0.001 0.000 0.859 915 L CB -0.278 41.836 42.059 0.092 0.000 1.223 915 L HN 0.649 nan 8.230 nan 0.000 0.446 916 I N 2.980 123.553 120.570 0.006 0.000 2.226 916 I HA -0.164 4.006 4.170 0.000 0.000 0.245 916 I C 0.987 177.121 176.117 0.029 0.000 1.100 916 I CA 1.173 62.483 61.300 0.017 0.000 1.374 916 I CB -1.030 36.976 38.000 0.010 0.000 1.057 916 I HN 0.831 nan 8.210 nan 0.000 0.413 917 Q N -1.094 118.725 119.800 0.032 0.000 2.756 917 Q HA 0.408 4.748 4.340 0.000 0.000 0.295 917 Q C -2.973 173.052 176.000 0.042 0.000 0.903 917 Q CA -1.733 54.091 55.803 0.035 0.000 0.768 917 Q CB 1.231 29.983 28.738 0.024 0.000 1.472 917 Q HN -0.213 nan 8.270 nan 0.000 0.416 918 P HA 0.052 nan 4.420 nan 0.000 0.261 918 P C 0.555 177.864 177.300 0.014 0.000 1.183 918 P CA 2.362 65.484 63.100 0.037 0.000 0.761 918 P CB 0.266 31.978 31.700 0.019 0.000 0.785 919 G N 1.480 110.292 108.800 0.020 0.000 2.176 919 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 919 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 919 G C -0.078 174.861 174.900 0.066 0.000 0.979 919 G CA -0.049 44.997 45.100 -0.088 0.000 0.641 919 G HN 0.535 nan 8.290 nan 0.000 0.530 920 V N 1.376 121.383 119.914 0.156 0.000 2.443 920 V HA 0.695 4.815 4.120 0.000 0.000 0.293 920 V C 0.209 176.353 176.094 0.083 0.000 1.021 920 V CA -0.714 61.674 62.300 0.147 0.000 0.848 920 V CB 1.747 33.605 31.823 0.058 0.000 0.998 920 V HN 0.296 nan 8.190 nan 0.000 0.424 921 L N 4.891 126.136 121.223 0.037 0.000 2.334 921 L HA 0.716 5.056 4.340 0.000 0.000 0.276 921 L C -0.027 176.767 176.870 -0.126 0.000 1.014 921 L CA -0.573 54.164 54.840 -0.171 0.000 0.815 921 L CB 2.083 43.859 42.059 -0.471 0.000 1.268 921 L HN 0.586 nan 8.230 nan 0.000 0.428 922 R N 2.224 122.629 120.500 -0.159 0.000 2.599 922 R HA 0.768 5.108 4.340 0.000 0.000 0.295 922 R C -1.286 174.820 176.300 -0.322 0.000 0.963 922 R CA -0.363 55.614 56.100 -0.205 0.000 0.883 922 R CB 1.818 32.008 30.300 -0.184 0.000 1.171 922 R HN 0.905 nan 8.270 nan 0.000 0.450 923 C N 1.478 120.532 119.300 -0.409 0.000 3.291 923 C HA 0.663 5.123 4.460 0.000 0.000 0.316 923 C C -1.820 172.796 174.990 -0.624 0.000 1.391 923 C CA -1.111 57.623 59.018 -0.473 0.000 1.394 923 C CB 1.068 28.714 27.740 -0.156 0.000 1.744 923 C HN 0.781 nan 8.230 nan 0.000 0.461 924 Y N 1.512 121.783 120.300 -0.048 0.000 2.345 924 Y HA 0.531 5.081 4.550 0.000 0.000 0.331 924 Y C 1.254 177.030 175.900 -0.207 0.000 0.959 924 Y CA -0.781 57.261 58.100 -0.097 0.000 1.204 924 Y CB 0.739 39.161 38.460 -0.063 0.000 1.135 924 Y HN 1.125 nan 8.280 nan 0.000 0.477 925 C N 4.465 123.599 119.300 -0.277 0.000 2.702 925 C HA 0.431 4.891 4.460 0.000 0.000 0.411 925 C C -1.833 172.938 174.990 -0.365 0.000 1.286 925 C CA -1.195 57.358 59.018 -0.776 0.000 1.979 925 C CB 0.285 27.368 27.740 -1.095 0.000 2.728 925 C HN 0.608 nan 8.230 nan 0.000 0.652 926 P HA 0.417 nan 4.420 nan 0.000 0.278 926 P C -0.357 176.946 177.300 0.004 0.000 1.266 926 P CA 0.021 63.059 63.100 -0.103 0.000 0.807 926 P CB 0.863 32.526 31.700 -0.061 0.000 1.094 927 A N 0.832 123.652 122.820 -0.000 0.000 2.386 927 A HA 0.414 4.734 4.320 0.000 0.000 0.248 927 A C 0.074 177.572 177.584 -0.144 0.000 1.082 927 A CA 0.397 52.428 52.037 -0.011 0.000 0.789 927 A CB -0.231 18.761 19.000 -0.013 0.000 1.025 927 A HN 0.811 nan 8.150 nan 0.000 0.490 928 H N 0.151 118.943 119.070 -0.463 0.000 3.060 928 H HA 0.155 4.711 4.556 0.000 0.000 0.330 928 H C -1.537 173.533 175.328 -0.430 0.000 1.305 928 H CA -0.654 55.021 56.048 -0.621 0.000 1.209 928 H CB 1.405 30.414 29.762 -1.256 0.000 1.913 928 H HN 0.758 nan 8.280 nan 0.000 0.534 929 D N 1.547 121.759 120.400 -0.314 0.000 2.382 929 D HA 0.069 4.710 4.640 0.000 0.000 0.240 929 D C 0.187 176.614 176.300 0.212 0.000 1.146 929 D CA 0.274 54.253 54.000 -0.036 0.000 0.897 929 D CB 0.830 41.575 40.800 -0.093 0.000 1.197 929 D HN 0.365 nan 8.370 nan 0.000 0.432 930 T N 0.532 115.201 114.554 0.191 0.000 2.939 930 T HA 0.435 4.785 4.350 0.000 0.000 0.319 930 T C 0.615 175.463 174.700 0.248 0.000 1.082 930 T CA 0.572 62.820 62.100 0.247 0.000 1.133 930 T CB 0.530 69.501 68.868 0.172 0.000 1.019 930 T HN 0.652 nan 8.240 nan 0.000 0.548 931 G N 1.081 110.036 108.800 0.260 0.000 2.361 931 G HA2 0.172 4.132 3.960 0.000 0.000 0.331 931 G HA3 0.172 4.132 3.960 0.000 0.000 0.331 931 G C -1.601 173.430 174.900 0.218 0.000 1.324 931 G CA -1.208 44.017 45.100 0.208 0.000 0.984 931 G HN 0.734 nan 8.290 nan 0.000 0.586 932 L N 0.290 121.608 121.223 0.158 0.000 2.334 932 L HA 0.765 5.105 4.340 0.000 0.000 0.277 932 L C 0.888 177.845 176.870 0.146 0.000 1.075 932 L CA -0.966 53.959 54.840 0.142 0.000 0.804 932 L CB 1.286 43.404 42.059 0.099 0.000 1.174 932 L HN 0.999 nan 8.230 nan 0.000 0.438 933 V N -0.989 119.026 119.914 0.167 0.000 3.160 933 V HA 0.684 4.804 4.120 0.000 0.000 0.310 933 V C -0.116 176.048 176.094 0.117 0.000 1.181 933 V CA -0.731 61.645 62.300 0.127 0.000 1.047 933 V CB 1.936 33.811 31.823 0.086 0.000 1.068 933 V HN 0.793 nan 8.190 nan 0.000 0.441 934 T N 1.186 115.774 114.554 0.057 0.000 2.889 934 T HA 0.708 5.059 4.350 0.000 0.000 0.291 934 T C -0.652 173.977 174.700 -0.119 0.000 0.995 934 T CA -0.379 61.715 62.100 -0.011 0.000 1.092 934 T CB 1.305 70.162 68.868 -0.019 0.000 0.954 934 T HN 1.303 nan 8.240 nan 0.000 0.506 935 L N 2.238 123.321 121.223 -0.233 0.000 2.376 935 L HA 0.553 4.893 4.340 0.000 0.000 0.275 935 L C -0.869 175.757 176.870 -0.406 0.000 0.987 935 L CA -0.333 54.197 54.840 -0.518 0.000 0.828 935 L CB 1.673 43.345 42.059 -0.645 0.000 1.249 935 L HN 0.896 nan 8.230 nan 0.000 0.409 936 Q N 3.345 122.907 119.800 -0.397 0.000 2.421 936 Q HA 0.708 5.048 4.340 0.000 0.000 0.280 936 Q C -1.466 174.364 176.000 -0.283 0.000 1.085 936 Q CA -1.049 54.600 55.803 -0.258 0.000 0.807 936 Q CB 3.060 31.705 28.738 -0.154 0.000 1.405 936 Q HN 0.457 nan 8.270 nan 0.000 0.419 937 V N 1.029 120.798 119.914 -0.242 0.000 2.427 937 V HA 0.827 4.947 4.120 0.000 0.000 0.286 937 V C -0.555 175.440 176.094 -0.165 0.000 1.034 937 V CA -0.368 61.734 62.300 -0.330 0.000 0.893 937 V CB 1.276 32.672 31.823 -0.712 0.000 0.982 937 V HN 0.864 nan 8.190 nan 0.000 0.452 938 A N 4.364 127.128 122.820 -0.094 0.000 2.423 938 A HA 0.930 5.250 4.320 0.000 0.000 0.304 938 A C -1.520 176.142 177.584 0.129 0.000 1.104 938 A CA -0.501 51.544 52.037 0.014 0.000 0.757 938 A CB 1.717 20.703 19.000 -0.023 0.000 1.313 938 A HN 0.740 nan 8.150 nan 0.000 0.423 939 F N 1.459 121.371 119.950 -0.062 0.000 2.557 939 F HA 0.461 4.988 4.527 -0.000 0.000 0.316 939 F C 0.278 176.001 175.800 -0.128 0.000 1.141 939 F CA -0.608 57.295 58.000 -0.163 0.000 0.922 939 F CB 1.347 40.211 39.000 -0.226 0.000 1.194 939 F HN 0.659 nan 8.300 nan 0.000 0.443 940 N N 4.653 122.921 118.700 -0.720 0.000 2.735 940 N HA -0.314 4.426 4.740 0.000 0.000 0.248 940 N C -0.006 175.376 175.510 -0.213 0.000 1.083 940 N CA 1.463 54.224 53.050 -0.482 0.000 0.703 940 N CB -1.451 36.772 38.487 -0.440 0.000 1.005 940 N HN 0.996 nan 8.380 nan 0.000 0.550 941 N N -2.595 116.009 118.700 -0.161 0.000 2.878 941 N HA -0.237 4.503 4.740 0.000 0.000 0.247 941 N C -1.102 174.382 175.510 -0.044 0.000 1.021 941 N CA 0.763 53.762 53.050 -0.085 0.000 0.873 941 N CB -0.376 38.063 38.487 -0.079 0.000 1.128 941 N HN 0.360 nan 8.380 nan 0.000 0.571 942 Q N 0.881 120.666 119.800 -0.024 0.000 2.333 942 Q HA 0.417 4.757 4.340 0.000 0.000 0.265 942 Q C 0.042 176.061 176.000 0.032 0.000 0.989 942 Q CA -0.439 55.370 55.803 0.010 0.000 0.842 942 Q CB 1.499 30.253 28.738 0.028 0.000 1.262 942 Q HN 0.295 nan 8.270 nan 0.000 0.451 943 I N 4.120 124.700 120.570 0.017 0.000 2.741 943 I HA -0.114 4.056 4.170 0.000 0.000 0.288 943 I C 1.437 177.583 176.117 0.050 0.000 1.192 943 I CA 0.635 61.944 61.300 0.016 0.000 1.426 943 I CB 0.260 38.258 38.000 -0.002 0.000 1.367 943 I HN 0.615 nan 8.210 nan 0.000 0.563 944 I N 2.238 122.852 120.570 0.073 0.000 4.147 944 I HA 0.276 4.446 4.170 0.000 0.000 0.329 944 I C 0.485 176.702 176.117 0.166 0.000 1.424 944 I CA -0.233 61.142 61.300 0.125 0.000 1.127 944 I CB 0.129 38.239 38.000 0.183 0.000 1.128 944 I HN 0.535 nan 8.210 nan 0.000 0.417 945 S N 0.749 116.522 115.700 0.122 0.000 2.740 945 S HA 0.530 5.000 4.470 0.000 0.000 0.300 945 S C -0.244 174.399 174.600 0.070 0.000 1.147 945 S CA -0.862 57.434 58.200 0.161 0.000 0.871 945 S CB 1.382 64.727 63.200 0.243 0.000 1.173 945 S HN 0.399 nan 8.310 nan 0.000 0.510 946 N N 0.621 119.358 118.700 0.062 0.000 2.322 946 N HA 0.312 5.052 4.740 0.000 0.000 0.270 946 N C -0.745 174.756 175.510 -0.015 0.000 1.286 946 N CA -0.460 52.603 53.050 0.021 0.000 0.948 946 N CB -0.024 38.475 38.487 0.021 0.000 1.164 946 N HN 0.558 nan 8.380 nan 0.000 0.551 947 S N -0.753 114.931 115.700 -0.027 0.000 2.475 947 S HA 0.545 5.015 4.470 0.000 0.000 0.298 947 S C -0.063 174.500 174.600 -0.061 0.000 1.119 947 S CA -0.856 57.307 58.200 -0.061 0.000 1.085 947 S CB 0.952 64.129 63.200 -0.038 0.000 1.028 947 S HN 0.565 nan 8.310 nan 0.000 0.489 948 V N 0.618 120.456 119.914 -0.127 0.000 2.914 948 V HA 0.758 4.878 4.120 0.000 0.000 0.314 948 V C 0.040 176.107 176.094 -0.045 0.000 1.084 948 V CA -1.007 61.232 62.300 -0.102 0.000 0.963 948 V CB 1.560 33.202 31.823 -0.302 0.000 1.025 948 V HN 0.578 nan 8.190 nan 0.000 0.432 949 V N 4.004 123.981 119.914 0.104 0.000 2.614 949 V HA 0.550 4.670 4.120 0.000 0.000 0.291 949 V C -0.697 175.573 176.094 0.293 0.000 1.049 949 V CA 0.136 62.532 62.300 0.159 0.000 1.038 949 V CB 0.838 32.745 31.823 0.140 0.000 0.980 949 V HN 0.889 nan 8.190 nan 0.000 0.481 950 F N 5.627 125.632 119.950 0.092 0.000 2.547 950 F HA 0.554 5.081 4.527 0.000 0.000 0.316 950 F C -0.353 175.490 175.800 0.071 0.000 1.121 950 F CA -0.588 57.485 58.000 0.122 0.000 0.911 950 F CB 1.708 40.759 39.000 0.085 0.000 1.179 950 F HN 0.627 nan 8.300 nan 0.000 0.443 951 E N 4.926 124.850 120.200 -0.459 0.000 2.171 951 E HA 0.297 4.647 4.350 0.000 0.000 0.271 951 E C -1.968 174.461 176.600 -0.284 0.000 0.916 951 E CA -0.700 55.575 56.400 -0.208 0.000 0.774 951 E CB 1.167 30.808 29.700 -0.098 0.000 1.128 951 E HN 0.661 nan 8.360 nan 0.000 0.403 952 Y N 3.283 123.635 120.300 0.087 0.000 2.385 952 Y HA 0.296 4.846 4.550 0.000 0.000 0.341 952 Y C -0.018 175.979 175.900 0.161 0.000 0.965 952 Y CA -0.446 57.760 58.100 0.177 0.000 1.180 952 Y CB 1.207 39.814 38.460 0.246 0.000 1.139 952 Y HN 0.279 nan 8.280 nan 0.000 0.502 953 K N 1.814 122.389 120.400 0.292 0.000 2.156 953 K HA 0.547 4.867 4.320 0.000 0.000 0.254 953 K C -0.034 176.779 176.600 0.355 0.000 0.950 953 K CA -0.799 55.613 56.287 0.208 0.000 0.849 953 K CB 1.681 34.180 32.500 -0.001 0.000 1.100 953 K HN 0.493 nan 8.250 nan 0.000 0.434 954 S N 0.000 115.850 115.700 0.250 0.000 2.498 954 S HA 0.000 4.470 4.470 0.000 0.000 0.327 954 S CA 0.000 58.339 58.200 0.231 0.000 1.107 954 S CB 0.000 63.273 63.200 0.122 0.000 0.593 954 S HN 0.000 nan 8.310 nan 0.000 0.517