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 1o7d_1_E DATA FIRST_RESID 885 DATA SEQUENCE PRTQFSGLRR ELPPSVRLLT LARWGPETLL LRLEHQFAVG EDSGRNLSSP DATA SEQUENCE VTLDLTNLFS AFTITNLRET TLAANQLLAY ASRLQWTTDX XXXXXXXXXX DATA SEQUENCE XXXATITLQP MEIRTFLASV QWE 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 885 P HA 0.000 nan 4.420 nan 0.000 0.216 885 P C 0.000 177.316 177.300 0.027 0.000 1.155 885 P CA 0.000 63.111 63.100 0.018 0.000 0.800 885 P CB 0.000 31.708 31.700 0.014 0.000 0.726 886 R N 0.395 120.914 120.500 0.032 0.000 2.984 886 R HA 0.432 4.772 4.340 -0.000 0.000 0.252 886 R C 0.433 176.767 176.300 0.057 0.000 1.842 886 R CA 0.246 56.377 56.100 0.052 0.000 1.389 886 R CB -0.597 29.739 30.300 0.060 0.000 1.454 886 R HN -0.191 nan 8.270 nan 0.000 0.578 887 T N 0.630 115.214 114.554 0.051 0.000 2.867 887 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 887 T C 0.294 175.033 174.700 0.066 0.000 1.057 887 T CA 1.164 63.293 62.100 0.048 0.000 1.136 887 T CB 0.023 68.913 68.868 0.036 0.000 0.874 887 T HN 0.475 nan 8.240 nan 0.000 0.466 888 Q N -0.601 119.249 119.800 0.084 0.000 2.331 888 Q HA 0.565 4.904 4.340 -0.000 0.000 0.272 888 Q C -1.846 174.252 176.000 0.163 0.000 1.062 888 Q CA -0.835 55.030 55.803 0.102 0.000 0.806 888 Q CB 1.543 30.314 28.738 0.055 0.000 1.312 888 Q HN 0.247 nan 8.270 nan 0.000 0.431 889 F N 1.301 121.264 119.950 0.022 0.000 2.661 889 F HA 0.836 5.363 4.527 -0.000 0.000 0.347 889 F C -1.109 174.708 175.800 0.030 0.000 1.086 889 F CA -0.432 57.586 58.000 0.029 0.000 1.016 889 F CB 2.348 41.371 39.000 0.038 0.000 1.368 889 F HN 0.512 nan 8.300 nan 0.000 0.505 890 S N -0.104 114.826 115.700 -1.284 0.000 2.565 890 S HA 0.496 4.966 4.470 -0.000 0.000 0.274 890 S C -0.238 173.612 174.600 -1.250 0.000 1.144 890 S CA -0.050 57.677 58.200 -0.788 0.000 0.849 890 S CB 0.997 63.939 63.200 -0.429 0.000 1.103 890 S HN 1.182 nan 8.310 nan 0.000 0.455 891 G N 1.650 110.208 108.800 -0.402 0.000 3.020 891 G HA2 0.333 4.293 3.960 -0.000 0.000 0.217 891 G HA3 0.333 4.293 3.960 -0.000 0.000 0.217 891 G C -0.036 174.820 174.900 -0.073 0.000 1.144 891 G CA -0.030 45.035 45.100 -0.060 0.000 0.760 891 G HN 0.565 nan 8.290 nan 0.000 0.548 892 L N -0.920 120.182 121.223 -0.202 0.000 2.330 892 L HA 0.667 5.007 4.340 -0.000 0.000 0.271 892 L C 1.640 178.371 176.870 -0.232 0.000 1.013 892 L CA -1.063 53.614 54.840 -0.272 0.000 0.816 892 L CB 1.684 43.568 42.059 -0.292 0.000 1.287 892 L HN 0.064 nan 8.230 nan 0.000 0.435 893 R N 1.105 121.473 120.500 -0.219 0.000 2.156 893 R HA 0.414 4.754 4.340 -0.000 0.000 0.207 893 R C 0.986 177.200 176.300 -0.144 0.000 1.040 893 R CA 1.153 57.156 56.100 -0.162 0.000 1.013 893 R CB -0.306 29.912 30.300 -0.137 0.000 0.931 893 R HN 0.719 nan 8.270 nan 0.000 0.465 894 R N 2.033 122.435 120.500 -0.164 0.000 2.514 894 R HA 0.440 4.780 4.340 -0.000 0.000 0.296 894 R C -0.358 175.853 176.300 -0.149 0.000 1.012 894 R CA -0.216 55.805 56.100 -0.132 0.000 0.897 894 R CB -0.004 30.229 30.300 -0.112 0.000 1.184 894 R HN 0.819 nan 8.270 nan 0.000 0.440 895 E N 2.035 122.164 120.200 -0.118 0.000 2.408 895 E HA 0.335 4.685 4.350 -0.000 0.000 0.259 895 E C -0.555 175.989 176.600 -0.093 0.000 1.110 895 E CA -0.779 55.556 56.400 -0.109 0.000 0.929 895 E CB 0.571 30.225 29.700 -0.076 0.000 0.971 895 E HN 0.337 nan 8.360 nan 0.000 0.438 896 L N 2.792 123.965 121.223 -0.085 0.000 2.490 896 L HA 0.126 4.466 4.340 -0.000 0.000 0.274 896 L C -1.732 175.119 176.870 -0.032 0.000 1.201 896 L CA -1.173 53.632 54.840 -0.057 0.000 0.869 896 L CB -0.578 41.459 42.059 -0.038 0.000 1.123 896 L HN 0.588 nan 8.230 nan 0.000 0.484 897 P HA 0.124 nan 4.420 nan 0.000 0.271 897 P C -2.107 175.197 177.300 0.007 0.000 1.218 897 P CA -1.317 61.776 63.100 -0.012 0.000 0.780 897 P CB 0.301 31.994 31.700 -0.011 0.000 0.901 898 P HA -0.237 nan 4.420 nan 0.000 0.220 898 P C 1.227 178.626 177.300 0.165 0.000 1.155 898 P CA 1.893 65.034 63.100 0.069 0.000 0.880 898 P CB -0.514 31.216 31.700 0.050 0.000 0.790 899 S N -1.882 113.878 115.700 0.099 0.000 2.603 899 S HA 0.101 4.570 4.470 -0.000 0.000 0.229 899 S C 0.972 175.542 174.600 -0.050 0.000 0.972 899 S CA -0.066 58.214 58.200 0.132 0.000 0.935 899 S CB -0.730 62.370 63.200 -0.167 0.000 0.769 899 S HN -0.031 nan 8.310 nan 0.000 0.536 900 V N 1.250 121.163 119.914 -0.002 0.000 2.881 900 V HA 0.611 4.731 4.120 -0.000 0.000 0.316 900 V C -0.053 176.046 176.094 0.009 0.000 1.070 900 V CA -1.118 61.183 62.300 0.002 0.000 0.976 900 V CB 1.945 33.788 31.823 0.034 0.000 1.038 900 V HN 0.365 nan 8.190 nan 0.000 0.446 901 R N 2.211 122.725 120.500 0.023 0.000 2.574 901 R HA 0.535 4.875 4.340 -0.000 0.000 0.288 901 R C -1.707 174.629 176.300 0.060 0.000 1.004 901 R CA -0.839 55.276 56.100 0.025 0.000 0.895 901 R CB 1.660 31.961 30.300 0.000 0.000 1.191 901 R HN 0.590 nan 8.270 nan 0.000 0.444 902 L N 5.979 127.244 121.223 0.070 0.000 2.363 902 L HA 0.123 4.463 4.340 -0.000 0.000 0.286 902 L C 0.424 177.356 176.870 0.104 0.000 1.106 902 L CA 0.055 54.962 54.840 0.112 0.000 0.859 902 L CB 0.693 42.834 42.059 0.137 0.000 1.223 902 L HN 0.840 nan 8.230 nan 0.000 0.446 903 L N 3.794 125.080 121.223 0.105 0.000 2.023 903 L HA 0.166 4.506 4.340 -0.000 0.000 0.205 903 L C 0.588 177.516 176.870 0.096 0.000 1.073 903 L CA 1.528 56.420 54.840 0.088 0.000 0.745 903 L CB -0.172 41.937 42.059 0.083 0.000 0.900 903 L HN 0.702 nan 8.230 nan 0.000 0.435 904 T N 0.288 114.912 114.554 0.116 0.000 2.916 904 T HA 0.544 4.894 4.350 -0.000 0.000 0.298 904 T C -1.524 173.255 174.700 0.132 0.000 1.031 904 T CA -0.289 61.879 62.100 0.114 0.000 0.993 904 T CB 2.250 71.178 68.868 0.100 0.000 1.045 904 T HN 0.030 nan 8.240 nan 0.000 0.454 905 L N 2.971 124.269 121.223 0.124 0.000 2.441 905 L HA 0.905 5.245 4.340 -0.000 0.000 0.270 905 L C -0.957 175.966 176.870 0.088 0.000 0.973 905 L CA -0.239 54.668 54.840 0.112 0.000 0.842 905 L CB 0.791 42.951 42.059 0.169 0.000 1.239 905 L HN 0.941 nan 8.230 nan 0.000 0.406 906 A N 4.015 126.874 122.820 0.065 0.000 2.588 906 A HA 0.835 5.155 4.320 -0.000 0.000 0.290 906 A C -1.268 176.368 177.584 0.088 0.000 1.136 906 A CA -0.813 51.276 52.037 0.087 0.000 0.681 906 A CB 1.575 20.651 19.000 0.128 0.000 1.282 906 A HN 0.441 nan 8.150 nan 0.000 0.421 907 R N 1.533 122.090 120.500 0.096 0.000 2.230 907 R HA 0.115 4.455 4.340 -0.000 0.000 0.337 907 R C 0.318 176.705 176.300 0.146 0.000 1.063 907 R CA -0.575 55.588 56.100 0.105 0.000 0.935 907 R CB 0.245 30.578 30.300 0.054 0.000 1.121 907 R HN 0.943 nan 8.270 nan 0.000 0.486 908 W N 3.891 125.186 121.300 -0.008 0.000 2.523 908 W HA 0.068 4.728 4.660 -0.000 0.000 0.278 908 W C -0.146 176.373 176.519 0.000 0.000 1.236 908 W CA 1.134 58.475 57.345 -0.006 0.000 1.306 908 W CB 0.791 30.243 29.460 -0.013 0.000 1.101 908 W HN 0.571 nan 8.180 nan 0.000 0.577 909 G N -1.460 107.416 108.800 0.126 0.000 2.489 909 G HA2 0.220 4.180 3.960 -0.000 0.000 0.305 909 G HA3 0.220 4.180 3.960 -0.000 0.000 0.305 909 G C -2.369 172.587 174.900 0.093 0.000 1.311 909 G CA -0.588 44.535 45.100 0.039 0.000 0.813 909 G HN -0.347 nan 8.290 nan 0.000 0.480 910 P HA -0.110 nan 4.420 nan 0.000 0.218 910 P C 0.580 178.001 177.300 0.202 0.000 1.165 910 P CA 1.680 64.841 63.100 0.102 0.000 0.922 910 P CB 0.193 31.934 31.700 0.068 0.000 0.794 911 E N -2.083 118.206 120.200 0.150 0.000 3.858 911 E HA 0.247 4.597 4.350 -0.000 0.000 0.208 911 E C -0.827 175.774 176.600 0.001 0.000 1.041 911 E CA -0.061 56.398 56.400 0.098 0.000 1.368 911 E CB 0.591 30.319 29.700 0.047 0.000 1.176 911 E HN -0.004 nan 8.360 nan 0.000 0.448 912 T N 0.966 115.558 114.554 0.064 0.000 3.109 912 T HA 0.383 4.733 4.350 -0.000 0.000 0.311 912 T C -0.603 174.148 174.700 0.085 0.000 1.011 912 T CA -0.522 61.610 62.100 0.054 0.000 1.026 912 T CB 1.107 70.076 68.868 0.169 0.000 1.047 912 T HN 0.080 nan 8.240 nan 0.000 0.448 913 L N 2.899 124.090 121.223 -0.053 0.000 2.334 913 L HA 0.694 5.034 4.340 -0.000 0.000 0.272 913 L C -0.737 176.119 176.870 -0.023 0.000 1.020 913 L CA -1.308 53.497 54.840 -0.059 0.000 0.812 913 L CB 1.505 43.380 42.059 -0.307 0.000 1.264 913 L HN 0.380 nan 8.230 nan 0.000 0.439 914 L N 3.365 124.614 121.223 0.043 0.000 2.296 914 L HA 0.619 4.959 4.340 -0.000 0.000 0.286 914 L C -1.083 175.807 176.870 0.033 0.000 1.023 914 L CA -0.300 54.546 54.840 0.010 0.000 0.812 914 L CB 1.452 43.585 42.059 0.123 0.000 1.223 914 L HN 0.451 nan 8.230 nan 0.000 0.421 915 L N 5.613 126.871 121.223 0.059 0.000 2.386 915 L HA 0.711 5.051 4.340 -0.000 0.000 0.271 915 L C -1.150 175.844 176.870 0.207 0.000 0.993 915 L CA -0.260 54.662 54.840 0.137 0.000 0.819 915 L CB 1.711 43.859 42.059 0.149 0.000 1.294 915 L HN 0.695 nan 8.230 nan 0.000 0.414 916 R N 5.308 125.922 120.500 0.191 0.000 2.628 916 R HA 0.734 5.074 4.340 -0.000 0.000 0.288 916 R C -1.732 174.684 176.300 0.193 0.000 0.980 916 R CA -0.812 55.398 56.100 0.183 0.000 0.891 916 R CB 2.091 32.454 30.300 0.105 0.000 1.188 916 R HN 0.627 nan 8.270 nan 0.000 0.450 917 L N 2.912 124.263 121.223 0.213 0.000 2.404 917 L HA 0.393 4.732 4.340 -0.000 0.000 0.272 917 L C -0.113 176.851 176.870 0.157 0.000 0.980 917 L CA -0.602 54.344 54.840 0.178 0.000 0.836 917 L CB 1.945 44.116 42.059 0.187 0.000 1.238 917 L HN 0.668 nan 8.230 nan 0.000 0.408 918 E N 2.418 122.692 120.200 0.123 0.000 2.235 918 E HA 0.308 4.658 4.350 -0.000 0.000 0.265 918 E C -0.948 175.741 176.600 0.149 0.000 0.940 918 E CA -0.825 55.651 56.400 0.126 0.000 0.819 918 E CB 2.031 31.783 29.700 0.087 0.000 1.206 918 E HN 0.528 nan 8.360 nan 0.000 0.409 919 H N 3.050 122.162 119.070 0.070 0.000 2.741 919 H HA 0.043 4.599 4.556 -0.000 0.000 0.261 919 H C 0.365 175.738 175.328 0.075 0.000 1.365 919 H CA -0.251 55.855 56.048 0.097 0.000 1.266 919 H CB 0.763 30.587 29.762 0.103 0.000 1.485 919 H HN 0.756 nan 8.280 nan 0.000 0.529 920 Q N 2.933 122.690 119.800 -0.071 0.000 2.632 920 Q HA -0.050 4.290 4.340 -0.000 0.000 0.220 920 Q C -0.831 174.948 176.000 -0.367 0.000 0.980 920 Q CA 0.796 56.472 55.803 -0.212 0.000 0.934 920 Q CB -0.302 28.229 28.738 -0.345 0.000 0.979 920 Q HN 0.253 nan 8.270 nan 0.000 0.557 921 F N 0.426 120.389 119.950 0.023 0.000 2.520 921 F HA 0.633 5.160 4.527 -0.000 0.000 0.322 921 F C 0.095 176.017 175.800 0.203 0.000 1.103 921 F CA -1.092 56.960 58.000 0.087 0.000 0.926 921 F CB 1.654 40.676 39.000 0.037 0.000 1.154 921 F HN 0.011 nan 8.300 nan 0.000 0.453 922 A N 2.040 125.028 122.820 0.280 0.000 2.295 922 A HA 0.687 5.007 4.320 -0.000 0.000 0.318 922 A C -0.567 177.118 177.584 0.167 0.000 1.134 922 A CA -0.759 51.386 52.037 0.181 0.000 0.827 922 A CB 0.636 19.700 19.000 0.106 0.000 1.136 922 A HN 0.560 nan 8.150 nan 0.000 0.493 923 V N 1.535 121.512 119.914 0.105 0.000 2.625 923 V HA 0.308 4.428 4.120 -0.000 0.000 0.305 923 V C 1.622 177.760 176.094 0.073 0.000 1.055 923 V CA 2.068 64.413 62.300 0.075 0.000 1.209 923 V CB -0.329 31.518 31.823 0.041 0.000 0.877 923 V HN 1.980 nan 8.190 nan 0.000 0.489 924 G N 3.739 112.579 108.800 0.066 0.000 2.259 924 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 924 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 924 G C 0.391 175.331 174.900 0.067 0.000 1.001 924 G CA 0.159 45.292 45.100 0.054 0.000 0.627 924 G HN 0.700 nan 8.290 nan 0.000 0.501 925 E N 0.953 121.221 120.200 0.113 0.000 2.365 925 E HA 0.245 4.595 4.350 -0.000 0.000 0.188 925 E C 1.086 177.719 176.600 0.055 0.000 1.102 925 E CA 0.265 56.753 56.400 0.148 0.000 0.927 925 E CB -0.107 29.781 29.700 0.313 0.000 1.073 925 E HN 0.607 nan 8.360 nan 0.000 0.467 926 D N 0.709 121.102 120.400 -0.013 0.000 2.203 926 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 926 D C 0.569 176.807 176.300 -0.104 0.000 0.997 926 D CA 1.009 54.949 54.000 -0.099 0.000 0.863 926 D CB -0.035 40.732 40.800 -0.055 0.000 0.928 926 D HN -0.057 nan 8.370 nan 0.000 0.458 927 S N -1.163 114.516 115.700 -0.035 0.000 3.533 927 S HA -0.180 4.290 4.470 -0.000 0.000 0.347 927 S C 1.345 175.926 174.600 -0.032 0.000 1.101 927 S CA 0.699 58.889 58.200 -0.017 0.000 1.009 927 S CB -1.544 61.657 63.200 0.002 0.000 0.916 927 S HN 0.770 nan 8.310 nan 0.000 0.496 928 G N 0.245 109.023 108.800 -0.036 0.000 2.162 928 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 928 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 928 G C 0.219 175.090 174.900 -0.048 0.000 0.976 928 G CA 0.584 45.663 45.100 -0.034 0.000 0.655 928 G HN 0.666 nan 8.290 nan 0.000 0.533 929 R N -0.094 120.360 120.500 -0.077 0.000 2.690 929 R HA 0.194 4.534 4.340 -0.000 0.000 0.419 929 R C 0.629 176.863 176.300 -0.111 0.000 1.090 929 R CA -0.304 55.743 56.100 -0.088 0.000 1.064 929 R CB 0.069 30.309 30.300 -0.098 0.000 1.391 929 R HN 0.232 nan 8.270 nan 0.000 0.586 930 N N 1.289 119.932 118.700 -0.094 0.000 2.698 930 N HA -0.221 4.518 4.740 -0.000 0.000 0.258 930 N C 0.348 175.774 175.510 -0.140 0.000 0.978 930 N CA 0.710 53.708 53.050 -0.087 0.000 0.777 930 N CB -0.800 37.654 38.487 -0.055 0.000 0.907 930 N HN 0.432 nan 8.380 nan 0.000 0.543 931 L N -1.445 119.624 121.223 -0.257 0.000 2.529 931 L HA 0.067 4.407 4.340 -0.000 0.000 0.223 931 L C 1.847 178.477 176.870 -0.400 0.000 1.113 931 L CA 0.500 55.042 54.840 -0.497 0.000 0.861 931 L CB 0.127 41.597 42.059 -0.982 0.000 1.012 931 L HN 0.104 nan 8.230 nan 0.000 0.461 932 S N -1.187 114.422 115.700 -0.150 0.000 2.548 932 S HA 0.104 4.574 4.470 -0.000 0.000 0.215 932 S C 1.004 175.676 174.600 0.119 0.000 0.976 932 S CA -0.127 58.127 58.200 0.089 0.000 0.908 932 S CB 0.197 63.437 63.200 0.067 0.000 0.781 932 S HN 0.237 nan 8.310 nan 0.000 0.519 933 S N 3.128 118.862 115.700 0.058 0.000 2.584 933 S HA 0.259 4.729 4.470 -0.000 0.000 0.270 933 S C -2.363 172.290 174.600 0.089 0.000 1.346 933 S CA -0.776 57.449 58.200 0.042 0.000 1.018 933 S CB 0.378 63.586 63.200 0.012 0.000 0.899 933 S HN 0.193 nan 8.310 nan 0.000 0.542 934 P HA 0.224 nan 4.420 nan 0.000 0.270 934 P C -1.005 176.339 177.300 0.073 0.000 1.223 934 P CA -0.422 62.680 63.100 0.003 0.000 0.785 934 P CB 0.397 32.085 31.700 -0.021 0.000 0.923 935 V N -1.576 118.401 119.914 0.104 0.000 2.789 935 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 935 V C -0.766 175.369 176.094 0.068 0.000 1.073 935 V CA -0.410 61.948 62.300 0.097 0.000 0.921 935 V CB 1.988 33.895 31.823 0.141 0.000 1.009 935 V HN 0.372 nan 8.190 nan 0.000 0.426 936 T N 6.279 120.857 114.554 0.040 0.000 2.797 936 T HA 0.776 5.126 4.350 -0.000 0.000 0.279 936 T C -0.464 174.243 174.700 0.012 0.000 0.991 936 T CA -0.325 61.790 62.100 0.026 0.000 0.979 936 T CB 1.135 70.012 68.868 0.015 0.000 0.943 936 T HN 0.704 nan 8.240 nan 0.000 0.444 937 L N 2.145 123.371 121.223 0.005 0.000 2.354 937 L HA 0.603 4.943 4.340 -0.000 0.000 0.264 937 L C -0.569 176.280 176.870 -0.035 0.000 1.008 937 L CA -1.116 53.713 54.840 -0.019 0.000 0.819 937 L CB 2.261 44.307 42.059 -0.021 0.000 1.339 937 L HN 0.548 nan 8.230 nan 0.000 0.420 938 D N 0.741 121.112 120.400 -0.049 0.000 2.193 938 D HA 0.388 5.028 4.640 -0.000 0.000 0.244 938 D C 0.423 176.683 176.300 -0.067 0.000 1.064 938 D CA -0.398 53.570 54.000 -0.052 0.000 0.845 938 D CB 1.376 42.147 40.800 -0.047 0.000 1.148 938 D HN 0.400 nan 8.370 nan 0.000 0.464 939 L N 2.230 123.415 121.223 -0.063 0.000 2.616 939 L HA 0.159 4.499 4.340 -0.000 0.000 0.229 939 L C 0.562 177.430 176.870 -0.004 0.000 1.110 939 L CA 0.212 55.027 54.840 -0.042 0.000 0.884 939 L CB 0.119 42.128 42.059 -0.082 0.000 1.115 939 L HN 0.409 nan 8.230 nan 0.000 0.481 940 T N 1.720 116.260 114.554 -0.024 0.000 2.727 940 T HA 0.096 4.446 4.350 -0.000 0.000 0.295 940 T C 0.830 175.511 174.700 -0.032 0.000 0.915 940 T CA 0.254 62.344 62.100 -0.016 0.000 1.066 940 T CB 0.443 69.299 68.868 -0.020 0.000 0.891 940 T HN 0.344 nan 8.240 nan 0.000 0.516 941 N N 1.582 120.264 118.700 -0.030 0.000 2.984 941 N HA -0.165 4.575 4.740 -0.000 0.000 0.227 941 N C 0.733 176.174 175.510 -0.116 0.000 0.903 941 N CA 0.976 53.988 53.050 -0.063 0.000 0.995 941 N CB -1.599 36.852 38.487 -0.061 0.000 1.065 941 N HN 0.491 nan 8.380 nan 0.000 0.585 942 L N -0.402 120.738 121.223 -0.138 0.000 2.081 942 L HA 0.207 4.547 4.340 -0.000 0.000 0.212 942 L C 0.282 176.865 176.870 -0.477 0.000 1.080 942 L CA 1.723 56.374 54.840 -0.315 0.000 0.754 942 L CB -0.268 41.552 42.059 -0.399 0.000 0.893 942 L HN 0.231 nan 8.230 nan 0.000 0.433 943 F N -1.171 118.640 119.950 -0.231 0.000 2.422 943 F HA 0.299 4.826 4.527 -0.000 0.000 0.333 943 F C 1.518 177.068 175.800 -0.418 0.000 1.095 943 F CA 0.145 57.901 58.000 -0.407 0.000 1.038 943 F CB 1.410 39.916 39.000 -0.824 0.000 1.156 943 F HN -0.032 nan 8.300 nan 0.000 0.483 944 S N 1.331 116.934 115.700 -0.162 0.000 2.506 944 S HA 0.116 4.586 4.470 -0.000 0.000 0.230 944 S C 2.000 176.570 174.600 -0.050 0.000 1.066 944 S CA 0.431 58.563 58.200 -0.112 0.000 0.940 944 S CB -0.480 62.662 63.200 -0.096 0.000 0.818 944 S HN 0.625 nan 8.310 nan 0.000 0.518 945 A N 1.667 124.512 122.820 0.040 0.000 1.997 945 A HA 0.226 4.546 4.320 -0.000 0.000 0.221 945 A C 0.798 178.579 177.584 0.329 0.000 1.172 945 A CA 1.418 53.646 52.037 0.318 0.000 0.645 945 A CB -0.879 18.477 19.000 0.593 0.000 0.813 945 A HN 0.950 nan 8.150 nan 0.000 0.454 946 F N -3.688 116.363 119.950 0.168 0.000 2.715 946 F HA 0.654 5.181 4.527 -0.000 0.000 0.318 946 F C -0.433 175.324 175.800 -0.072 0.000 1.141 946 F CA -0.713 57.239 58.000 -0.079 0.000 0.950 946 F CB 0.930 39.647 39.000 -0.472 0.000 1.374 946 F HN -0.053 nan 8.300 nan 0.000 0.477 947 T N -0.501 114.098 114.554 0.076 0.000 2.841 947 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 947 T C -0.737 174.015 174.700 0.086 0.000 1.000 947 T CA -0.595 61.530 62.100 0.042 0.000 0.977 947 T CB 1.394 70.263 68.868 0.002 0.000 0.979 947 T HN 0.739 nan 8.240 nan 0.000 0.446 948 I N 3.677 124.301 120.570 0.090 0.000 2.352 948 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 948 I C 1.737 177.854 176.117 0.000 0.000 1.036 948 I CA -0.477 60.851 61.300 0.047 0.000 1.336 948 I CB 1.561 39.601 38.000 0.067 0.000 1.407 948 I HN 1.048 nan 8.210 nan 0.000 0.497 949 T N 1.415 115.952 114.554 -0.028 0.000 3.042 949 T HA 0.119 4.469 4.350 -0.000 0.000 0.245 949 T C 0.542 175.231 174.700 -0.019 0.000 1.029 949 T CA 0.015 62.100 62.100 -0.025 0.000 1.120 949 T CB 0.097 68.943 68.868 -0.036 0.000 0.917 949 T HN 0.511 nan 8.240 nan 0.000 0.467 950 N N -0.529 118.156 118.700 -0.024 0.000 2.284 950 N HA 0.648 5.388 4.740 -0.000 0.000 0.289 950 N C -2.083 173.423 175.510 -0.007 0.000 1.179 950 N CA -0.874 52.169 53.050 -0.013 0.000 0.774 950 N CB 2.116 40.594 38.487 -0.016 0.000 1.548 950 N HN 0.226 nan 8.380 nan 0.000 0.473 951 L N 1.283 122.514 121.223 0.013 0.000 2.409 951 L HA 0.701 5.041 4.340 -0.000 0.000 0.262 951 L C -1.389 175.522 176.870 0.068 0.000 0.992 951 L CA -0.464 54.404 54.840 0.048 0.000 0.817 951 L CB 1.686 43.775 42.059 0.050 0.000 1.350 951 L HN 0.808 nan 8.230 nan 0.000 0.411 952 R N 2.393 122.955 120.500 0.104 0.000 2.585 952 R HA 0.442 4.782 4.340 -0.000 0.000 0.288 952 R C -1.241 175.068 176.300 0.016 0.000 1.194 952 R CA -0.798 55.333 56.100 0.052 0.000 1.006 952 R CB 1.199 31.490 30.300 -0.014 0.000 1.229 952 R HN 0.375 nan 8.270 nan 0.000 0.412 953 E N 1.834 122.030 120.200 -0.007 0.000 2.481 953 E HA 0.088 4.438 4.350 -0.000 0.000 0.263 953 E C -0.535 175.932 176.600 -0.222 0.000 0.992 953 E CA 0.734 57.017 56.400 -0.195 0.000 0.938 953 E CB 1.465 31.100 29.700 -0.109 0.000 0.933 953 E HN 0.584 nan 8.360 nan 0.000 0.453 954 T N 0.673 115.025 114.554 -0.336 0.000 2.841 954 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 954 T C -0.612 173.964 174.700 -0.205 0.000 1.166 954 T CA -0.633 61.324 62.100 -0.238 0.000 1.007 954 T CB 1.297 70.009 68.868 -0.259 0.000 1.253 954 T HN 0.551 nan 8.240 nan 0.000 0.511 955 T N 0.845 115.321 114.554 -0.131 0.000 2.882 955 T HA 0.328 4.678 4.350 -0.000 0.000 0.287 955 T C 1.538 176.183 174.700 -0.092 0.000 1.014 955 T CA -0.662 61.385 62.100 -0.089 0.000 1.049 955 T CB 0.531 69.373 68.868 -0.044 0.000 1.001 955 T HN 0.349 nan 8.240 nan 0.000 0.525 956 L N 2.083 123.268 121.223 -0.064 0.000 2.034 956 L HA -0.075 4.265 4.340 -0.000 0.000 0.217 956 L C 2.532 179.382 176.870 -0.033 0.000 1.077 956 L CA 2.596 57.408 54.840 -0.047 0.000 0.769 956 L CB -1.368 40.679 42.059 -0.019 0.000 0.890 956 L HN 0.967 nan 8.230 nan 0.000 0.435 957 A N -1.478 121.333 122.820 -0.015 0.000 2.259 957 A HA 0.479 4.799 4.320 -0.000 0.000 0.208 957 A C 1.396 178.983 177.584 0.006 0.000 1.201 957 A CA 0.732 52.777 52.037 0.014 0.000 0.824 957 A CB -1.047 17.973 19.000 0.032 0.000 0.838 957 A HN 1.147 nan 8.150 nan 0.000 0.485 958 A N 0.253 123.031 122.820 -0.069 0.000 2.832 958 A HA -0.221 4.099 4.320 -0.000 0.000 0.280 958 A C 0.897 178.433 177.584 -0.079 0.000 1.464 958 A CA 1.278 53.219 52.037 -0.160 0.000 0.804 958 A CB -2.367 16.439 19.000 -0.325 0.000 1.020 958 A HN 1.126 nan 8.150 nan 0.000 0.563 959 N N -1.132 117.561 118.700 -0.013 0.000 2.184 959 N HA 0.124 4.864 4.740 -0.000 0.000 0.206 959 N C 0.265 175.786 175.510 0.018 0.000 1.151 959 N CA 0.561 53.632 53.050 0.035 0.000 0.878 959 N CB 0.233 38.758 38.487 0.063 0.000 1.014 959 N HN 0.779 nan 8.380 nan 0.000 0.512 960 Q N 0.099 119.893 119.800 -0.009 0.000 2.456 960 Q HA 0.456 4.796 4.340 -0.000 0.000 0.284 960 Q C -1.126 174.862 176.000 -0.021 0.000 1.061 960 Q CA -0.760 55.048 55.803 0.009 0.000 0.799 960 Q CB 2.714 31.474 28.738 0.036 0.000 1.445 960 Q HN 0.046 nan 8.270 nan 0.000 0.411 961 L N 2.737 123.963 121.223 0.005 0.000 2.261 961 L HA 0.083 4.423 4.340 -0.000 0.000 0.289 961 L C 1.247 178.132 176.870 0.025 0.000 1.059 961 L CA -0.185 54.647 54.840 -0.014 0.000 0.816 961 L CB 0.602 42.646 42.059 -0.025 0.000 1.191 961 L HN 0.678 nan 8.230 nan 0.000 0.431 962 L N 4.598 125.803 121.223 -0.030 0.000 2.123 962 L HA -0.308 4.032 4.340 -0.000 0.000 0.217 962 L C 2.358 179.235 176.870 0.013 0.000 1.081 962 L CA 2.540 57.364 54.840 -0.028 0.000 0.772 962 L CB -0.261 41.750 42.059 -0.081 0.000 0.890 962 L HN 0.760 nan 8.230 nan 0.000 0.437 963 A N -2.775 120.066 122.820 0.036 0.000 2.119 963 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 963 A C 1.820 179.473 177.584 0.115 0.000 1.152 963 A CA 1.083 53.156 52.037 0.060 0.000 0.708 963 A CB -0.679 18.357 19.000 0.059 0.000 0.805 963 A HN 0.612 nan 8.150 nan 0.000 0.460 964 Y N -0.410 119.876 120.300 -0.023 0.000 2.607 964 Y HA 0.585 5.135 4.550 -0.000 0.000 0.266 964 Y C 0.718 176.608 175.900 -0.017 0.000 1.178 964 Y CA -0.280 57.809 58.100 -0.017 0.000 1.226 964 Y CB -0.195 38.256 38.460 -0.016 0.000 1.144 964 Y HN 0.303 nan 8.280 nan 0.000 0.528 965 A N 0.146 122.996 122.820 0.051 0.000 2.330 965 A HA 0.851 5.171 4.320 -0.000 0.000 0.329 965 A C -0.519 177.044 177.584 -0.034 0.000 1.135 965 A CA 0.034 52.075 52.037 0.008 0.000 0.817 965 A CB 0.912 19.929 19.000 0.029 0.000 1.269 965 A HN 0.322 nan 8.150 nan 0.000 0.469 966 S N 0.194 115.873 115.700 -0.034 0.000 2.567 966 S HA 0.780 5.250 4.470 -0.000 0.000 0.270 966 S C -0.981 173.610 174.600 -0.016 0.000 1.152 966 S CA -0.971 57.208 58.200 -0.036 0.000 0.835 966 S CB 1.324 64.484 63.200 -0.067 0.000 1.115 966 S HN 0.823 nan 8.310 nan 0.000 0.459 967 R N 0.367 120.864 120.500 -0.005 0.000 2.854 967 R HA 0.649 4.989 4.340 -0.000 0.000 0.271 967 R C -0.701 175.597 176.300 -0.003 0.000 0.994 967 R CA -0.923 55.191 56.100 0.023 0.000 0.945 967 R CB 1.280 31.616 30.300 0.060 0.000 1.194 967 R HN 0.656 nan 8.270 nan 0.000 0.476 968 L N 2.321 123.547 121.223 0.006 0.000 2.483 968 L HA 0.081 4.420 4.340 -0.000 0.000 0.276 968 L C 0.459 177.180 176.870 -0.249 0.000 1.213 968 L CA -0.089 54.663 54.840 -0.147 0.000 0.843 968 L CB 0.144 42.101 42.059 -0.169 0.000 1.107 968 L HN 0.321 nan 8.230 nan 0.000 0.487 969 Q N 1.125 120.676 119.800 -0.414 0.000 2.221 969 Q HA 0.375 4.715 4.340 -0.000 0.000 0.242 969 Q C -1.390 174.192 176.000 -0.696 0.000 0.940 969 Q CA -0.196 55.404 55.803 -0.339 0.000 0.896 969 Q CB 1.909 30.531 28.738 -0.192 0.000 1.226 969 Q HN 0.484 nan 8.270 nan 0.000 0.463 970 W N -0.138 121.157 121.300 -0.008 0.000 3.042 970 W HA 0.260 4.920 4.660 -0.000 0.000 0.337 970 W C -0.545 175.971 176.519 -0.005 0.000 1.086 970 W CA -0.527 56.814 57.345 -0.006 0.000 1.236 970 W CB 1.549 31.006 29.460 -0.005 0.000 1.381 970 W HN 0.233 nan 8.180 nan 0.000 0.472 971 T N 2.385 117.054 114.554 0.192 0.000 2.729 971 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 971 T C 0.296 175.072 174.700 0.127 0.000 0.928 971 T CA -0.143 62.027 62.100 0.117 0.000 1.045 971 T CB 0.273 69.180 68.868 0.066 0.000 0.902 971 T HN 0.384 nan 8.240 nan 0.000 0.500 972 T N 0.835 115.445 114.554 0.094 0.000 2.824 972 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 972 T C -0.276 174.451 174.700 0.046 0.000 0.995 972 T CA -1.193 60.948 62.100 0.068 0.000 1.009 972 T CB 1.151 70.052 68.868 0.055 0.000 0.955 972 T HN 0.565 nan 8.240 nan 0.000 0.452 989 T N 1.137 115.672 114.554 -0.031 0.000 3.050 989 T HA 0.567 4.917 4.350 -0.000 0.000 0.310 989 T C -0.901 173.797 174.700 -0.003 0.000 0.978 989 T CA 0.031 62.119 62.100 -0.021 0.000 1.013 989 T CB 0.317 69.181 68.868 -0.007 0.000 1.000 989 T HN 1.375 nan 8.240 nan 0.000 0.447 990 I N 0.391 120.958 120.570 -0.006 0.000 2.404 990 I HA 0.767 4.937 4.170 -0.000 0.000 0.293 990 I C -0.003 176.148 176.117 0.057 0.000 0.992 990 I CA -0.410 60.920 61.300 0.049 0.000 1.149 990 I CB 1.876 39.917 38.000 0.068 0.000 1.315 990 I HN 0.276 nan 8.210 nan 0.000 0.446 991 T N 6.910 121.505 114.554 0.068 0.000 2.875 991 T HA 0.652 5.002 4.350 -0.000 0.000 0.284 991 T C -0.334 174.409 174.700 0.071 0.000 0.995 991 T CA -0.436 61.699 62.100 0.057 0.000 1.060 991 T CB 0.914 69.804 68.868 0.037 0.000 0.967 991 T HN 0.442 nan 8.240 nan 0.000 0.476 992 L N 3.071 124.337 121.223 0.072 0.000 2.386 992 L HA 0.478 4.818 4.340 -0.000 0.000 0.271 992 L C -0.072 176.759 176.870 -0.066 0.000 0.993 992 L CA -1.014 53.862 54.840 0.061 0.000 0.819 992 L CB 1.998 44.155 42.059 0.163 0.000 1.294 992 L HN 0.424 nan 8.230 nan 0.000 0.414 993 Q N 2.291 122.007 119.800 -0.140 0.000 2.204 993 Q HA 0.425 4.765 4.340 -0.000 0.000 0.254 993 Q C -2.360 173.332 176.000 -0.514 0.000 0.981 993 Q CA -2.036 53.608 55.803 -0.264 0.000 0.897 993 Q CB 1.358 30.023 28.738 -0.122 0.000 1.273 993 Q HN 0.266 nan 8.270 nan 0.000 0.464 994 P HA -0.098 nan 4.420 nan 0.000 0.260 994 P C -0.024 177.246 177.300 -0.049 0.000 1.172 994 P CA 0.752 63.636 63.100 -0.362 0.000 0.760 994 P CB 0.270 31.931 31.700 -0.065 0.000 0.773 995 M N -0.831 118.865 119.600 0.160 0.000 2.908 995 M HA -0.217 4.263 4.480 -0.000 0.000 0.191 995 M C 0.184 176.529 176.300 0.075 0.000 0.619 995 M CA 1.107 56.481 55.300 0.123 0.000 0.709 995 M CB -2.366 30.280 32.600 0.077 0.000 2.554 995 M HN 0.454 nan 8.290 nan 0.000 0.356 996 E N 0.886 121.122 120.200 0.060 0.000 2.259 996 E HA 0.550 4.900 4.350 -0.000 0.000 0.281 996 E C -0.554 176.096 176.600 0.085 0.000 1.027 996 E CA -0.267 56.163 56.400 0.048 0.000 0.838 996 E CB 0.874 30.585 29.700 0.019 0.000 1.066 996 E HN 0.438 nan 8.360 nan 0.000 0.401 997 I N 5.006 125.612 120.570 0.059 0.000 2.389 997 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 997 I C -0.111 176.027 176.117 0.036 0.000 0.999 997 I CA -0.624 60.714 61.300 0.064 0.000 1.129 997 I CB 1.483 39.509 38.000 0.044 0.000 1.288 997 I HN 0.368 nan 8.210 nan 0.000 0.444 998 R N 3.976 124.520 120.500 0.074 0.000 2.445 998 R HA 0.595 4.935 4.340 -0.000 0.000 0.308 998 R C -0.900 175.333 176.300 -0.111 0.000 0.961 998 R CA -0.675 55.407 56.100 -0.030 0.000 0.862 998 R CB 2.190 32.565 30.300 0.123 0.000 1.144 998 R HN 0.469 nan 8.270 nan 0.000 0.447 999 T N 3.301 117.609 114.554 -0.410 0.000 2.794 999 T HA 0.544 4.893 4.350 -0.000 0.000 0.280 999 T C -0.755 173.519 174.700 -0.709 0.000 0.987 999 T CA -0.407 61.484 62.100 -0.348 0.000 0.993 999 T CB 0.548 69.281 68.868 -0.224 0.000 0.939 999 T HN 0.237 nan 8.240 nan 0.000 0.449 1000 F N 1.502 121.407 119.950 -0.075 0.000 2.576 1000 F HA 0.578 5.105 4.527 -0.000 0.000 0.313 1000 F C -0.346 175.354 175.800 -0.166 0.000 1.078 1000 F CA -1.281 56.662 58.000 -0.095 0.000 0.921 1000 F CB 1.598 40.574 39.000 -0.041 0.000 1.232 1000 F HN 0.208 nan 8.300 nan 0.000 0.459 1001 L N 2.933 124.138 121.223 -0.029 0.000 2.316 1001 L HA 0.767 5.107 4.340 -0.000 0.000 0.280 1001 L C -0.652 176.185 176.870 -0.055 0.000 1.006 1001 L CA -0.695 54.048 54.840 -0.163 0.000 0.836 1001 L CB 1.365 43.229 42.059 -0.326 0.000 1.221 1001 L HN 0.796 nan 8.230 nan 0.000 0.418 1002 A N 2.534 125.319 122.820 -0.058 0.000 2.343 1002 A HA 0.714 5.034 4.320 -0.000 0.000 0.316 1002 A C -0.233 177.289 177.584 -0.103 0.000 1.104 1002 A CA -0.433 51.571 52.037 -0.056 0.000 0.768 1002 A CB 1.412 20.384 19.000 -0.046 0.000 1.213 1002 A HN 0.589 nan 8.150 nan 0.000 0.456 1003 S N 0.679 116.328 115.700 -0.084 0.000 2.548 1003 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 1003 S C 0.446 174.946 174.600 -0.168 0.000 1.315 1003 S CA -0.139 57.998 58.200 -0.105 0.000 1.050 1003 S CB 0.812 63.975 63.200 -0.061 0.000 0.918 1003 S HN 1.470 nan 8.310 nan 0.000 0.497 1004 V N 1.186 120.927 119.914 -0.288 0.000 3.158 1004 V HA 0.776 4.896 4.120 -0.000 0.000 0.311 1004 V C -1.029 174.781 176.094 -0.472 0.000 1.181 1004 V CA -1.016 61.041 62.300 -0.404 0.000 1.054 1004 V CB 1.872 33.261 31.823 -0.723 0.000 1.085 1004 V HN 0.797 nan 8.190 nan 0.000 0.446 1005 Q N 0.488 120.016 119.800 -0.453 0.000 2.271 1005 Q HA 0.396 4.736 4.340 -0.000 0.000 0.268 1005 Q C -1.712 174.127 176.000 -0.270 0.000 1.021 1005 Q CA -0.566 55.053 55.803 -0.306 0.000 0.802 1005 Q CB 2.126 30.807 28.738 -0.095 0.000 1.282 1005 Q HN 0.853 nan 8.270 nan 0.000 0.431 1006 W N 1.580 122.950 121.300 0.117 0.000 2.225 1006 W HA 0.734 5.394 4.660 -0.000 0.000 0.377 1006 W C 0.477 177.057 176.519 0.101 0.000 1.418 1006 W CA 0.605 58.034 57.345 0.141 0.000 1.562 1006 W CB 0.972 30.497 29.460 0.108 0.000 1.297 1006 W HN 0.885 nan 8.180 nan 0.000 0.686 1007 E N 0.000 120.428 120.200 0.380 0.000 2.725 1007 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1007 E CA 0.000 nan 56.400 nan 0.000 0.976 1007 E CB 0.000 nan 29.700 nan 0.000 0.812 1007 E HN 0.000 nan 8.360 nan 0.000 0.440