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 1wmg_1_F DATA FIRST_RESID 855 DATA SEQUENCE AFKIPLSIRQ KICSSLDAPN SRGNDWRLLA QKLSXDRYLN YFATKASPTG DATA SEQUENCE VILDLWEARQ QDDGDLNSLA SALEEXGKSE XLVAXAT 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 855 A HA 0.000 nan 4.320 nan 0.000 0.244 855 A C 0.000 177.623 177.584 0.065 0.000 1.274 855 A CA 0.000 52.061 52.037 0.040 0.000 0.836 855 A CB 0.000 19.008 19.000 0.013 0.000 0.831 856 F N 2.451 122.367 119.950 -0.056 0.000 2.654 856 F HA 0.305 4.832 4.527 0.000 0.000 0.338 856 F C 0.500 176.286 175.800 -0.023 0.000 1.126 856 F CA 1.556 59.525 58.000 -0.052 0.000 1.352 856 F CB 0.623 39.559 39.000 -0.108 0.000 1.013 856 F HN 0.621 nan 8.300 nan 0.000 0.632 857 K N 4.363 124.106 120.400 -1.094 0.000 2.551 857 K HA 0.581 4.901 4.320 -0.000 0.000 0.269 857 K C -1.580 174.527 176.600 -0.821 0.000 0.949 857 K CA -0.684 55.187 56.287 -0.694 0.000 0.849 857 K CB 1.065 33.368 32.500 -0.328 0.000 1.411 857 K HN 0.491 nan 8.250 nan 0.000 0.432 858 I N 3.158 123.529 120.570 -0.332 0.000 2.336 858 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 858 I C -1.884 174.175 176.117 -0.097 0.000 0.991 858 I CA -2.211 59.007 61.300 -0.138 0.000 1.227 858 I CB 1.664 39.688 38.000 0.040 0.000 1.366 858 I HN 0.519 nan 8.210 nan 0.000 0.466 859 P HA -0.055 nan 4.420 nan 0.000 0.260 859 P C 0.921 178.203 177.300 -0.030 0.000 1.185 859 P CA -0.210 62.862 63.100 -0.045 0.000 0.763 859 P CB 0.554 32.242 31.700 -0.021 0.000 0.776 860 L N 3.135 124.339 121.223 -0.032 0.000 2.056 860 L HA -0.295 4.045 4.340 -0.000 0.000 0.237 860 L C 2.519 179.379 176.870 -0.017 0.000 1.106 860 L CA 2.434 57.260 54.840 -0.024 0.000 0.829 860 L CB -2.576 39.469 42.059 -0.022 0.000 0.924 860 L HN 0.356 nan 8.230 nan 0.000 0.447 861 S N -0.082 115.610 115.700 -0.014 0.000 2.380 861 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 861 S C 1.970 176.564 174.600 -0.010 0.000 1.050 861 S CA 1.668 59.861 58.200 -0.011 0.000 1.100 861 S CB -0.345 62.851 63.200 -0.008 0.000 0.984 861 S HN 0.293 nan 8.310 nan 0.000 0.434 862 I N 1.705 122.270 120.570 -0.009 0.000 2.118 862 I HA -0.213 3.957 4.170 -0.000 0.000 0.241 862 I C 2.592 178.701 176.117 -0.013 0.000 1.070 862 I CA 1.642 62.937 61.300 -0.008 0.000 1.327 862 I CB -1.372 36.627 38.000 -0.001 0.000 1.034 862 I HN 0.345 nan 8.210 nan 0.000 0.405 863 R N 1.050 121.542 120.500 -0.012 0.000 2.083 863 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 863 R C 2.308 178.598 176.300 -0.017 0.000 1.137 863 R CA 1.690 57.781 56.100 -0.014 0.000 0.951 863 R CB -0.194 30.099 30.300 -0.010 0.000 0.851 863 R HN 0.467 nan 8.270 nan 0.000 0.434 864 Q N 0.307 120.097 119.800 -0.016 0.000 2.077 864 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 864 Q C 2.095 178.088 176.000 -0.013 0.000 0.989 864 Q CA 2.295 58.089 55.803 -0.015 0.000 0.853 864 Q CB -0.080 28.650 28.738 -0.013 0.000 0.907 864 Q HN 0.416 nan 8.270 nan 0.000 0.418 865 K N 0.618 121.011 120.400 -0.012 0.000 1.965 865 K HA -0.114 4.206 4.320 -0.000 0.000 0.214 865 K C 2.147 178.741 176.600 -0.010 0.000 1.046 865 K CA 1.428 57.709 56.287 -0.010 0.000 0.944 865 K CB -0.316 32.178 32.500 -0.010 0.000 0.726 865 K HN 0.125 nan 8.250 nan 0.000 0.441 866 I N 1.454 122.014 120.570 -0.016 0.000 2.145 866 I HA -0.429 3.741 4.170 -0.000 0.000 0.244 866 I C 2.639 178.750 176.117 -0.010 0.000 1.075 866 I CA 1.182 62.471 61.300 -0.019 0.000 1.332 866 I CB -0.658 37.320 38.000 -0.037 0.000 1.033 866 I HN 0.332 nan 8.210 nan 0.000 0.410 867 C N 0.734 120.024 119.300 -0.016 0.000 2.418 867 C HA -0.185 4.275 4.460 -0.000 0.000 0.280 867 C C 3.348 178.337 174.990 -0.003 0.000 1.223 867 C CA 1.670 60.676 59.018 -0.020 0.000 1.736 867 C CB -1.196 26.523 27.740 -0.035 0.000 2.056 867 C HN 0.680 nan 8.230 nan 0.000 0.459 868 S N 0.588 116.286 115.700 -0.003 0.000 2.442 868 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 868 S C 1.563 176.174 174.600 0.019 0.000 1.007 868 S CA 1.755 59.959 58.200 0.006 0.000 0.965 868 S CB -0.449 62.751 63.200 0.000 0.000 0.773 868 S HN 0.613 nan 8.310 nan 0.000 0.504 869 S N 1.176 116.886 115.700 0.017 0.000 2.406 869 S HA 0.265 4.735 4.470 -0.000 0.000 0.224 869 S C 1.536 176.160 174.600 0.041 0.000 1.030 869 S CA 0.495 58.707 58.200 0.020 0.000 0.958 869 S CB -0.137 63.067 63.200 0.007 0.000 0.811 869 S HN 0.346 nan 8.310 nan 0.000 0.489 870 L N 1.182 122.443 121.223 0.065 0.000 2.470 870 L HA 0.185 4.525 4.340 -0.000 0.000 0.219 870 L C 1.506 178.539 176.870 0.270 0.000 1.071 870 L CA 0.869 55.787 54.840 0.129 0.000 0.850 870 L CB -1.405 40.730 42.059 0.128 0.000 1.040 870 L HN 0.128 nan 8.230 nan 0.000 0.475 871 D N 1.552 122.063 120.400 0.185 0.000 2.126 871 D HA -0.137 4.503 4.640 -0.000 0.000 0.190 871 D C 1.268 177.731 176.300 0.271 0.000 1.001 871 D CA 1.155 55.261 54.000 0.177 0.000 0.841 871 D CB -0.093 40.719 40.800 0.021 0.000 0.949 871 D HN 0.212 nan 8.370 nan 0.000 0.446 872 A N 2.263 125.177 122.820 0.156 0.000 2.548 872 A HA 0.209 4.529 4.320 -0.000 0.000 0.247 872 A C -2.006 175.653 177.584 0.125 0.000 1.067 872 A CA -0.872 51.236 52.037 0.120 0.000 0.757 872 A CB -0.227 18.812 19.000 0.065 0.000 0.996 872 A HN 0.046 nan 8.150 nan 0.000 0.504 873 P HA -0.016 nan 4.420 nan 0.000 0.265 873 P C -0.583 176.717 177.300 -0.001 0.000 1.193 873 P CA -0.176 62.948 63.100 0.040 0.000 0.765 873 P CB 0.580 32.307 31.700 0.045 0.000 0.823 874 N N 1.455 120.127 118.700 -0.046 0.000 2.456 874 N HA 0.026 4.766 4.740 -0.000 0.000 0.296 874 N C 1.216 176.698 175.510 -0.046 0.000 1.102 874 N CA -0.282 52.744 53.050 -0.040 0.000 0.924 874 N CB 1.600 40.056 38.487 -0.052 0.000 1.186 874 N HN 0.252 nan 8.380 nan 0.000 0.492 875 S N 2.173 117.854 115.700 -0.031 0.000 2.402 875 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 875 S C 0.944 175.522 174.600 -0.037 0.000 1.030 875 S CA 1.314 59.497 58.200 -0.028 0.000 1.003 875 S CB 0.017 63.205 63.200 -0.020 0.000 0.813 875 S HN 0.656 nan 8.310 nan 0.000 0.477 876 R N -0.664 119.809 120.500 -0.044 0.000 2.662 876 R HA 0.294 4.634 4.340 -0.000 0.000 0.396 876 R C 1.190 177.450 176.300 -0.066 0.000 1.096 876 R CA 0.419 56.490 56.100 -0.047 0.000 1.081 876 R CB 0.355 30.633 30.300 -0.037 0.000 1.382 876 R HN 0.437 nan 8.270 nan 0.000 0.580 877 G N 1.630 110.377 108.800 -0.089 0.000 2.205 877 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 877 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 877 G C 0.281 175.096 174.900 -0.141 0.000 0.980 877 G CA 0.024 45.044 45.100 -0.132 0.000 0.632 877 G HN 0.392 nan 8.290 nan 0.000 0.533 878 N N 2.243 120.883 118.700 -0.099 0.000 3.027 878 N HA 0.160 4.899 4.740 -0.000 0.000 0.309 878 N C 0.108 175.564 175.510 -0.090 0.000 1.222 878 N CA 1.097 54.097 53.050 -0.084 0.000 1.187 878 N CB -0.292 38.162 38.487 -0.054 0.000 1.458 878 N HN 0.765 nan 8.380 nan 0.000 0.535 879 D N -0.284 120.028 120.400 -0.147 0.000 2.904 879 D HA 0.080 4.720 4.640 -0.000 0.000 0.290 879 D C 1.618 177.838 176.300 -0.132 0.000 1.180 879 D CA -0.578 53.338 54.000 -0.140 0.000 1.065 879 D CB -0.271 40.384 40.800 -0.241 0.000 1.386 879 D HN 0.212 nan 8.370 nan 0.000 0.599 880 W N 0.730 122.007 121.300 -0.039 0.000 2.341 880 W HA -0.148 4.512 4.660 -0.000 0.000 0.283 880 W C 1.722 178.215 176.519 -0.044 0.000 1.215 880 W CA 0.659 57.965 57.345 -0.065 0.000 1.211 880 W CB -0.891 28.522 29.460 -0.078 0.000 1.131 880 W HN 0.417 nan 8.180 nan 0.000 0.552 881 R N 1.279 121.402 120.500 -0.629 0.000 2.082 881 R HA -0.228 4.112 4.340 -0.000 0.000 0.234 881 R C 2.476 178.681 176.300 -0.158 0.000 1.136 881 R CA 2.268 58.060 56.100 -0.512 0.000 0.935 881 R CB -0.793 29.096 30.300 -0.685 0.000 0.842 881 R HN 0.216 nan 8.270 nan 0.000 0.430 882 L N 1.197 122.326 121.223 -0.157 0.000 2.046 882 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 882 L C 2.260 179.112 176.870 -0.030 0.000 1.077 882 L CA 1.478 56.272 54.840 -0.077 0.000 0.747 882 L CB -0.762 41.249 42.059 -0.080 0.000 0.896 882 L HN 0.345 nan 8.230 nan 0.000 0.432 883 L N -0.010 121.199 121.223 -0.023 0.000 2.013 883 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 883 L C 2.552 179.433 176.870 0.018 0.000 1.073 883 L CA 2.223 57.056 54.840 -0.011 0.000 0.753 883 L CB -1.241 40.813 42.059 -0.007 0.000 0.890 883 L HN 0.314 nan 8.230 nan 0.000 0.432 884 A N -0.850 122.007 122.820 0.061 0.000 1.892 884 A HA -0.348 3.972 4.320 -0.000 0.000 0.218 884 A C 2.265 179.930 177.584 0.135 0.000 1.188 884 A CA 2.184 54.297 52.037 0.126 0.000 0.631 884 A CB -0.922 18.237 19.000 0.265 0.000 0.822 884 A HN 0.651 nan 8.150 nan 0.000 0.447 885 Q N -0.128 119.726 119.800 0.090 0.000 2.084 885 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 885 Q C 1.803 177.837 176.000 0.056 0.000 0.978 885 Q CA 2.135 57.978 55.803 0.067 0.000 0.844 885 Q CB -0.231 28.525 28.738 0.031 0.000 0.898 885 Q HN 0.518 nan 8.270 nan 0.000 0.426 886 K N -0.330 120.093 120.400 0.037 0.000 2.148 886 K HA -0.049 4.270 4.320 -0.000 0.000 0.204 886 K C 1.251 177.883 176.600 0.052 0.000 1.050 886 K CA 0.681 56.985 56.287 0.028 0.000 0.942 886 K CB -0.089 32.410 32.500 -0.001 0.000 0.724 886 K HN 0.243 nan 8.250 nan 0.000 0.446 887 L N 1.629 122.896 121.223 0.074 0.000 2.629 887 L HA 0.045 4.385 4.340 -0.000 0.000 0.230 887 L C 0.296 177.266 176.870 0.168 0.000 1.151 887 L CA 0.151 55.069 54.840 0.130 0.000 0.924 887 L CB -1.336 40.807 42.059 0.139 0.000 1.137 887 L HN 0.225 nan 8.230 nan 0.000 0.457 891 R N 1.171 121.557 120.500 -0.191 0.000 2.397 891 R HA -0.043 4.297 4.340 -0.000 0.000 0.213 891 R C 0.646 176.664 176.300 -0.470 0.000 1.102 891 R CA 1.039 56.909 56.100 -0.384 0.000 1.040 891 R CB -0.665 29.285 30.300 -0.584 0.000 0.844 891 R HN 0.363 nan 8.270 nan 0.000 0.478 892 Y N 0.210 120.525 120.300 0.025 0.000 2.557 892 Y HA 0.269 4.819 4.550 -0.000 0.000 0.247 892 Y C 1.793 177.487 175.900 -0.344 0.000 1.164 892 Y CA -0.687 57.280 58.100 -0.221 0.000 1.218 892 Y CB 0.411 38.616 38.460 -0.425 0.000 1.210 892 Y HN -0.136 nan 8.280 nan 0.000 0.529 893 L N 0.229 121.574 121.223 0.203 0.000 2.051 893 L HA -0.339 4.001 4.340 -0.000 0.000 0.214 893 L C 1.640 178.688 176.870 0.298 0.000 1.076 893 L CA 2.026 57.131 54.840 0.441 0.000 0.758 893 L CB -0.596 41.672 42.059 0.348 0.000 0.890 893 L HN 0.461 nan 8.230 nan 0.000 0.433 894 N N -1.197 117.597 118.700 0.156 0.000 2.104 894 N HA -0.277 4.463 4.740 -0.000 0.000 0.190 894 N C 1.890 177.454 175.510 0.090 0.000 1.024 894 N CA 1.413 54.539 53.050 0.127 0.000 0.853 894 N CB -0.220 38.324 38.487 0.095 0.000 1.008 894 N HN 0.293 nan 8.380 nan 0.000 0.424 895 Y N 0.695 120.923 120.300 -0.120 0.000 2.263 895 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 895 Y C 1.504 177.322 175.900 -0.137 0.000 1.130 895 Y CA 1.196 59.191 58.100 -0.175 0.000 1.179 895 Y CB -0.264 38.020 38.460 -0.292 0.000 0.998 895 Y HN -0.051 nan 8.280 nan 0.000 0.532 896 F N 0.468 120.389 119.950 -0.048 0.000 2.186 896 F HA 0.022 4.549 4.527 0.000 0.000 0.299 896 F C 2.304 177.829 175.800 -0.459 0.000 1.090 896 F CA 0.766 58.583 58.000 -0.305 0.000 1.307 896 F CB -1.410 37.492 39.000 -0.163 0.000 1.019 896 F HN 0.097 nan 8.300 nan 0.000 0.489 897 A N -0.463 122.355 122.820 -0.002 0.000 2.604 897 A HA 0.309 4.629 4.320 -0.000 0.000 0.248 897 A C 0.711 178.272 177.584 -0.039 0.000 1.466 897 A CA 0.655 52.718 52.037 0.043 0.000 1.222 897 A CB -1.270 17.942 19.000 0.353 0.000 0.945 897 A HN 0.266 nan 8.150 nan 0.000 0.600 898 T N -1.240 113.209 114.554 -0.175 0.000 3.403 898 T HA 0.225 4.575 4.350 -0.000 0.000 0.308 898 T C 0.053 174.624 174.700 -0.215 0.000 0.952 898 T CA -0.095 61.903 62.100 -0.169 0.000 0.970 898 T CB 0.201 68.961 68.868 -0.181 0.000 1.189 898 T HN 0.456 nan 8.240 nan 0.000 0.528 899 K N 0.142 120.400 120.400 -0.237 0.000 2.509 899 K HA 0.778 5.098 4.320 -0.000 0.000 0.266 899 K C 1.120 177.620 176.600 -0.166 0.000 0.987 899 K CA -0.551 55.613 56.287 -0.204 0.000 0.868 899 K CB 1.796 34.147 32.500 -0.250 0.000 1.421 899 K HN -0.067 nan 8.250 nan 0.000 0.444 900 A N 1.140 123.888 122.820 -0.121 0.000 1.882 900 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 900 A C 0.939 178.450 177.584 -0.121 0.000 1.253 900 A CA 2.552 54.532 52.037 -0.096 0.000 0.664 900 A CB -0.552 18.405 19.000 -0.072 0.000 0.838 900 A HN 0.618 nan 8.150 nan 0.000 0.460 901 S N -1.563 114.046 115.700 -0.152 0.000 2.707 901 S HA 0.571 5.041 4.470 -0.000 0.000 0.312 901 S C -2.018 172.398 174.600 -0.307 0.000 1.116 901 S CA -1.164 56.922 58.200 -0.190 0.000 1.078 901 S CB 1.947 65.071 63.200 -0.125 0.000 0.997 901 S HN 0.043 nan 8.310 nan 0.000 0.477 902 P HA -0.093 nan 4.420 nan 0.000 0.214 902 P C 1.475 178.410 177.300 -0.608 0.000 1.163 902 P CA 1.602 64.177 63.100 -0.875 0.000 0.889 902 P CB -0.146 30.274 31.700 -2.133 0.000 0.790 903 T N -1.111 113.171 114.554 -0.452 0.000 2.822 903 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 903 T C 1.931 176.532 174.700 -0.165 0.000 1.064 903 T CA 1.650 63.631 62.100 -0.197 0.000 1.131 903 T CB -1.303 67.528 68.868 -0.062 0.000 0.858 903 T HN 0.231 nan 8.240 nan 0.000 0.483 904 G N 1.804 110.505 108.800 -0.165 0.000 2.480 904 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 904 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 904 G C 1.814 176.676 174.900 -0.063 0.000 1.200 904 G CA 1.442 46.484 45.100 -0.097 0.000 0.782 904 G HN 0.546 nan 8.290 nan 0.000 0.554 905 V N -0.401 119.469 119.914 -0.073 0.000 2.358 905 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 905 V C 2.703 178.812 176.094 0.025 0.000 1.047 905 V CA 1.385 63.709 62.300 0.039 0.000 1.035 905 V CB -0.700 31.216 31.823 0.156 0.000 0.658 905 V HN 0.373 nan 8.190 nan 0.000 0.452 906 I N 0.262 120.705 120.570 -0.212 0.000 2.118 906 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 906 I C 2.661 178.774 176.117 -0.006 0.000 1.070 906 I CA 2.221 63.334 61.300 -0.313 0.000 1.327 906 I CB -0.369 37.354 38.000 -0.463 0.000 1.034 906 I HN 0.278 nan 8.210 nan 0.000 0.405 907 L N 0.031 121.259 121.223 0.008 0.000 2.131 907 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 907 L C 1.976 178.970 176.870 0.208 0.000 1.092 907 L CA 1.309 56.227 54.840 0.130 0.000 0.759 907 L CB -0.709 41.385 42.059 0.058 0.000 0.903 907 L HN 0.258 nan 8.230 nan 0.000 0.435 908 D N 0.110 120.584 120.400 0.123 0.000 2.097 908 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 908 D C 2.390 178.774 176.300 0.141 0.000 0.984 908 D CA 1.035 55.105 54.000 0.117 0.000 0.826 908 D CB -0.075 40.776 40.800 0.084 0.000 0.973 908 D HN 0.168 nan 8.370 nan 0.000 0.460 909 L N -0.720 120.603 121.223 0.166 0.000 2.046 909 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 909 L C 2.195 179.169 176.870 0.173 0.000 1.077 909 L CA 0.908 55.845 54.840 0.163 0.000 0.747 909 L CB -0.355 41.837 42.059 0.221 0.000 0.896 909 L HN 0.263 nan 8.230 nan 0.000 0.432 910 W N 1.478 122.820 121.300 0.069 0.000 2.335 910 W HA -0.212 4.448 4.660 -0.000 0.000 0.311 910 W C 2.448 179.035 176.519 0.113 0.000 1.213 910 W CA 1.830 59.222 57.345 0.078 0.000 1.274 910 W CB -0.128 29.371 29.460 0.066 0.000 1.148 910 W HN 0.103 nan 8.180 nan 0.000 0.498 911 E N -0.086 120.228 120.200 0.190 0.000 2.033 911 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 911 E C 2.290 178.874 176.600 -0.027 0.000 1.011 911 E CA 1.652 58.112 56.400 0.100 0.000 0.815 911 E CB -0.871 28.927 29.700 0.163 0.000 0.755 911 E HN 0.318 nan 8.360 nan 0.000 0.451 912 A N 1.310 124.128 122.820 -0.003 0.000 1.986 912 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 912 A C 2.095 179.629 177.584 -0.082 0.000 1.171 912 A CA 1.667 53.691 52.037 -0.022 0.000 0.640 912 A CB -0.494 18.506 19.000 0.000 0.000 0.811 912 A HN 0.086 nan 8.150 nan 0.000 0.451 913 R N -0.779 119.630 120.500 -0.151 0.000 2.115 913 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 913 R C 0.114 176.235 176.300 -0.298 0.000 1.100 913 R CA 0.433 56.416 56.100 -0.194 0.000 0.980 913 R CB -0.046 30.138 30.300 -0.193 0.000 0.875 913 R HN 0.452 nan 8.270 nan 0.000 0.445 914 Q N 1.481 121.000 119.800 -0.468 0.000 2.337 914 Q HA -0.024 4.316 4.340 -0.000 0.000 0.270 914 Q C -0.408 175.399 176.000 -0.321 0.000 1.002 914 Q CA 0.323 55.792 55.803 -0.557 0.000 0.888 914 Q CB 0.887 29.081 28.738 -0.907 0.000 1.222 914 Q HN 0.114 nan 8.270 nan 0.000 0.400 915 Q N 1.739 121.358 119.800 -0.303 0.000 2.539 915 Q HA -0.112 4.228 4.340 -0.000 0.000 0.268 915 Q C 0.425 176.342 176.000 -0.138 0.000 1.109 915 Q CA 0.657 56.350 55.803 -0.182 0.000 0.968 915 Q CB 0.521 29.161 28.738 -0.164 0.000 1.309 915 Q HN 0.589 nan 8.270 nan 0.000 0.497 916 D N 0.013 120.380 120.400 -0.055 0.000 2.218 916 D HA -0.178 4.462 4.640 -0.000 0.000 0.204 916 D C -0.080 176.241 176.300 0.035 0.000 0.976 916 D CA 1.588 55.596 54.000 0.014 0.000 0.853 916 D CB -0.283 40.523 40.800 0.010 0.000 0.939 916 D HN 0.699 nan 8.370 nan 0.000 0.481 917 D N -0.884 119.495 120.400 -0.034 0.000 2.788 917 D HA 0.344 4.984 4.640 -0.000 0.000 0.289 917 D C 0.798 177.029 176.300 -0.115 0.000 1.340 917 D CA -0.755 53.231 54.000 -0.023 0.000 0.831 917 D CB 0.339 41.131 40.800 -0.013 0.000 1.103 917 D HN 0.166 nan 8.370 nan 0.000 0.476 918 G N 0.140 108.753 108.800 -0.313 0.000 2.525 918 G HA2 0.523 4.483 3.960 -0.000 0.000 0.287 918 G HA3 0.523 4.483 3.960 -0.000 0.000 0.287 918 G C -0.436 174.159 174.900 -0.508 0.000 1.350 918 G CA -0.528 44.294 45.100 -0.463 0.000 1.039 918 G HN 0.322 nan 8.290 nan 0.000 0.513 919 D N -2.323 117.853 120.400 -0.374 0.000 2.592 919 D HA 0.299 4.939 4.640 -0.000 0.000 0.263 919 D C 0.342 176.732 176.300 0.149 0.000 1.132 919 D CA -0.889 53.073 54.000 -0.065 0.000 0.996 919 D CB 0.820 41.641 40.800 0.034 0.000 1.442 919 D HN 0.128 nan 8.370 nan 0.000 0.486 920 L N 0.376 121.801 121.223 0.337 0.000 2.693 920 L HA 0.207 4.547 4.340 -0.000 0.000 0.242 920 L C 1.638 178.617 176.870 0.182 0.000 1.157 920 L CA 0.072 55.144 54.840 0.387 0.000 0.929 920 L CB -2.159 40.045 42.059 0.241 0.000 1.103 920 L HN 0.413 nan 8.230 nan 0.000 0.430 921 N N 1.294 120.101 118.700 0.179 0.000 2.000 921 N HA -0.287 4.453 4.740 -0.000 0.000 0.198 921 N C 2.130 177.691 175.510 0.086 0.000 1.057 921 N CA 2.204 55.316 53.050 0.104 0.000 0.858 921 N CB -0.173 38.364 38.487 0.085 0.000 1.057 921 N HN 0.432 nan 8.380 nan 0.000 0.423 922 S N -0.424 115.382 115.700 0.178 0.000 2.419 922 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 922 S C 1.937 176.506 174.600 -0.052 0.000 1.019 922 S CA 1.119 59.404 58.200 0.142 0.000 0.982 922 S CB -0.622 62.773 63.200 0.325 0.000 0.789 922 S HN 0.402 nan 8.310 nan 0.000 0.490 923 L N 2.135 123.187 121.223 -0.286 0.000 2.023 923 L HA 0.336 4.676 4.340 -0.000 0.000 0.205 923 L C 2.689 179.400 176.870 -0.265 0.000 1.073 923 L CA 1.726 56.228 54.840 -0.562 0.000 0.745 923 L CB -1.501 39.948 42.059 -1.016 0.000 0.900 923 L HN 0.287 nan 8.230 nan 0.000 0.435 924 A N -1.250 121.472 122.820 -0.163 0.000 1.940 924 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 924 A C 2.540 180.086 177.584 -0.063 0.000 1.176 924 A CA 2.049 54.033 52.037 -0.087 0.000 0.631 924 A CB -1.214 17.763 19.000 -0.038 0.000 0.814 924 A HN 0.574 nan 8.150 nan 0.000 0.446 925 S N -0.573 115.097 115.700 -0.049 0.000 2.399 925 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 925 S C 2.110 176.687 174.600 -0.039 0.000 1.022 925 S CA 1.492 59.675 58.200 -0.028 0.000 0.983 925 S CB -0.432 62.766 63.200 -0.004 0.000 0.803 925 S HN 0.802 nan 8.310 nan 0.000 0.480 926 A N 1.354 124.133 122.820 -0.067 0.000 1.873 926 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 926 A C 2.127 179.674 177.584 -0.063 0.000 1.186 926 A CA 1.303 53.300 52.037 -0.066 0.000 0.616 926 A CB -0.770 18.169 19.000 -0.102 0.000 0.823 926 A HN 0.566 nan 8.150 nan 0.000 0.442 927 L N -0.364 120.812 121.223 -0.079 0.000 2.191 927 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 927 L C 2.630 179.474 176.870 -0.043 0.000 1.103 927 L CA 1.394 56.196 54.840 -0.063 0.000 0.769 927 L CB -0.452 41.564 42.059 -0.072 0.000 0.908 927 L HN 0.464 nan 8.230 nan 0.000 0.438 928 E N 1.173 121.351 120.200 -0.038 0.000 2.028 928 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 928 E C 0.737 177.323 176.600 -0.022 0.000 0.988 928 E CA 0.868 57.252 56.400 -0.026 0.000 0.799 928 E CB 0.129 29.817 29.700 -0.020 0.000 0.755 928 E HN 0.539 nan 8.360 nan 0.000 0.447 932 K N 1.947 122.333 120.400 -0.023 0.000 2.765 932 K HA 0.220 4.540 4.320 -0.000 0.000 0.246 932 K C 1.709 178.296 176.600 -0.021 0.000 1.254 932 K CA 0.253 56.526 56.287 -0.023 0.000 1.219 932 K CB 0.887 33.370 32.500 -0.028 0.000 1.747 932 K HN 0.397 nan 8.250 nan 0.000 0.372 933 S N -0.050 115.641 115.700 -0.016 0.000 2.399 933 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 933 S C 0.911 175.504 174.600 -0.012 0.000 1.022 933 S CA 0.449 58.641 58.200 -0.013 0.000 0.983 933 S CB -0.377 62.816 63.200 -0.010 0.000 0.803 933 S HN 0.627 nan 8.310 nan 0.000 0.480 937 V N -3.443 116.467 119.914 -0.007 0.000 3.013 937 V HA 0.576 4.696 4.120 -0.000 0.000 0.238 937 V C 1.377 177.470 176.094 -0.002 0.000 1.161 937 V CA 0.621 62.919 62.300 -0.003 0.000 1.170 937 V CB -0.016 31.805 31.823 -0.004 0.000 0.917 937 V HN 0.128 nan 8.190 nan 0.000 0.478 941 T N 0.000 114.558 114.554 0.007 0.000 3.816 941 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 941 T CA 0.000 62.104 62.100 0.006 0.000 1.349 941 T CB 0.000 68.870 68.868 0.003 0.000 0.612 941 T HN 0.000 nan 8.240 nan 0.000 0.658