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 3d1m_1_C DATA FIRST_RESID 829 DATA SEQUENCE GPHIAYTEAV SDTQIMLKWT YXXXXXXXXX IQGFYIYYRP TDSDNDSDYK DATA SEQUENCE RDVVEGSKQW HMIGHLQPET SYDIKMQCFN EGGESEFSNV MICETK 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 829 G HA2 0.000 nan 3.960 nan 0.000 0.244 829 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 829 G C 0.000 175.097 174.900 0.328 0.000 0.946 829 G CA 0.000 45.248 45.100 0.247 0.000 0.502 830 P HA 0.455 nan 4.420 nan 0.000 0.276 830 P C -0.996 176.466 177.300 0.269 0.000 1.261 830 P CA -0.437 62.872 63.100 0.348 0.000 0.800 830 P CB 0.826 32.589 31.700 0.105 0.000 1.066 831 H N -0.274 118.912 119.070 0.194 0.000 2.539 831 H HA 0.491 5.046 4.556 -0.001 0.000 0.332 831 H C -0.610 174.826 175.328 0.180 0.000 1.031 831 H CA -0.600 55.540 56.048 0.154 0.000 1.206 831 H CB 0.138 29.975 29.762 0.126 0.000 1.446 831 H HN 0.169 nan 8.280 nan 0.000 0.496 832 I N 5.540 125.944 120.570 -0.278 0.000 2.379 832 I HA 0.144 4.314 4.170 -0.001 0.000 0.290 832 I C 1.126 177.101 176.117 -0.237 0.000 1.063 832 I CA 0.115 61.337 61.300 -0.131 0.000 1.351 832 I CB 1.374 39.336 38.000 -0.062 0.000 1.410 832 I HN 0.832 nan 8.210 nan 0.000 0.505 833 A N 7.342 130.148 122.820 -0.023 0.000 1.930 833 A HA 0.041 4.360 4.320 -0.001 0.000 0.215 833 A C 0.460 178.145 177.584 0.170 0.000 1.176 833 A CA 1.150 53.256 52.037 0.114 0.000 0.632 833 A CB -0.004 19.089 19.000 0.154 0.000 0.819 833 A HN 0.776 nan 8.150 nan 0.000 0.445 834 Y N -3.040 117.304 120.300 0.075 0.000 2.624 834 Y HA 0.594 5.144 4.550 -0.001 0.000 0.334 834 Y C -0.780 175.165 175.900 0.076 0.000 1.155 834 Y CA -0.755 57.382 58.100 0.062 0.000 1.046 834 Y CB 0.657 39.144 38.460 0.045 0.000 1.316 834 Y HN 0.022 nan 8.280 nan 0.000 0.457 835 T N -0.497 114.240 114.554 0.306 0.000 2.886 835 T HA 0.674 5.024 4.350 -0.001 0.000 0.292 835 T C -1.297 173.549 174.700 0.244 0.000 1.012 835 T CA -0.664 61.576 62.100 0.233 0.000 0.982 835 T CB 2.266 71.223 68.868 0.149 0.000 1.018 835 T HN 0.931 nan 8.240 nan 0.000 0.451 836 E N 1.282 121.607 120.200 0.207 0.000 2.304 836 E HA 0.582 4.932 4.350 -0.001 0.000 0.277 836 E C -0.827 175.817 176.600 0.072 0.000 0.898 836 E CA -0.985 55.486 56.400 0.119 0.000 0.764 836 E CB 1.859 31.609 29.700 0.083 0.000 1.216 836 E HN 1.024 nan 8.360 nan 0.000 0.419 837 A N 2.764 125.613 122.820 0.048 0.000 2.440 837 A HA 0.293 4.613 4.320 -0.001 0.000 0.251 837 A C 0.923 178.511 177.584 0.007 0.000 1.089 837 A CA 0.098 52.151 52.037 0.026 0.000 0.779 837 A CB 0.449 19.468 19.000 0.032 0.000 1.022 837 A HN 0.721 nan 8.150 nan 0.000 0.492 838 V N 0.225 120.133 119.914 -0.010 0.000 3.621 838 V HA 0.356 4.475 4.120 -0.001 0.000 0.263 838 V C 0.622 176.700 176.094 -0.025 0.000 1.272 838 V CA 1.102 63.389 62.300 -0.022 0.000 1.080 838 V CB -1.351 30.454 31.823 -0.031 0.000 0.816 838 V HN 1.386 nan 8.190 nan 0.000 0.451 839 S N 0.296 115.981 115.700 -0.024 0.000 2.757 839 S HA 0.290 4.759 4.470 -0.001 0.000 0.285 839 S C 0.161 174.754 174.600 -0.012 0.000 1.196 839 S CA 0.200 58.386 58.200 -0.023 0.000 0.856 839 S CB 1.086 64.263 63.200 -0.038 0.000 1.212 839 S HN 0.318 nan 8.310 nan 0.000 0.516 840 D N 0.557 120.951 120.400 -0.009 0.000 2.348 840 D HA -0.010 4.630 4.640 -0.001 0.000 0.216 840 D C 1.386 177.690 176.300 0.007 0.000 0.970 840 D CA 1.587 55.592 54.000 0.008 0.000 0.889 840 D CB -0.621 40.185 40.800 0.010 0.000 0.912 840 D HN 0.756 nan 8.370 nan 0.000 0.524 841 T N -4.557 109.978 114.554 -0.031 0.000 3.058 841 T HA 0.245 4.595 4.350 -0.001 0.000 0.278 841 T C 0.334 174.962 174.700 -0.121 0.000 0.974 841 T CA -0.520 61.543 62.100 -0.061 0.000 0.893 841 T CB 0.346 69.163 68.868 -0.085 0.000 1.138 841 T HN 0.027 nan 8.240 nan 0.000 0.529 842 Q N 0.485 120.221 119.800 -0.107 0.000 2.331 842 Q HA 0.714 5.053 4.340 -0.001 0.000 0.272 842 Q C -1.627 174.312 176.000 -0.101 0.000 1.062 842 Q CA -0.671 55.051 55.803 -0.134 0.000 0.806 842 Q CB 2.990 31.659 28.738 -0.115 0.000 1.312 842 Q HN 0.368 nan 8.270 nan 0.000 0.431 843 I N 2.157 122.651 120.570 -0.127 0.000 2.498 843 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 843 I C -0.974 175.126 176.117 -0.028 0.000 1.032 843 I CA -0.978 60.286 61.300 -0.060 0.000 1.073 843 I CB 1.867 39.831 38.000 -0.061 0.000 1.251 843 I HN 0.521 nan 8.210 nan 0.000 0.426 844 M N 8.447 128.071 119.600 0.040 0.000 2.188 844 M HA 0.597 5.076 4.480 -0.001 0.000 0.357 844 M C -1.208 175.175 176.300 0.138 0.000 1.204 844 M CA -0.134 55.226 55.300 0.099 0.000 1.095 844 M CB 0.916 33.581 32.600 0.109 0.000 1.604 844 M HN 0.482 nan 8.290 nan 0.000 0.464 845 L N 2.075 123.396 121.223 0.163 0.000 2.333 845 L HA 0.833 5.173 4.340 -0.001 0.000 0.263 845 L C -1.055 175.821 176.870 0.010 0.000 1.014 845 L CA -0.897 54.000 54.840 0.096 0.000 0.820 845 L CB 1.905 44.081 42.059 0.195 0.000 1.352 845 L HN 0.672 nan 8.230 nan 0.000 0.421 846 K N 1.641 121.847 120.400 -0.323 0.000 2.482 846 K HA 0.462 4.782 4.320 -0.001 0.000 0.251 846 K C -2.076 174.410 176.600 -0.190 0.000 0.936 846 K CA -0.306 55.717 56.287 -0.440 0.000 0.791 846 K CB 2.107 34.079 32.500 -0.880 0.000 1.213 846 K HN 0.901 nan 8.250 nan 0.000 0.428 847 W N 0.954 122.149 121.300 -0.174 0.000 2.992 847 W HA 0.649 5.308 4.660 -0.001 0.000 0.342 847 W C -0.787 175.709 176.519 -0.039 0.000 1.176 847 W CA -0.963 56.310 57.345 -0.120 0.000 1.118 847 W CB 0.376 29.733 29.460 -0.173 0.000 1.457 847 W HN 0.533 nan 8.180 nan 0.000 0.573 848 T N -0.902 113.833 114.554 0.302 0.000 2.887 848 T HA 0.670 5.020 4.350 -0.001 0.000 0.288 848 T C -1.654 173.290 174.700 0.407 0.000 1.021 848 T CA -0.488 61.760 62.100 0.245 0.000 1.000 848 T CB 2.229 71.201 68.868 0.172 0.000 1.034 848 T HN 0.809 nan 8.240 nan 0.000 0.467 860 Q N 2.502 121.836 119.800 -0.778 0.000 2.163 860 Q HA 0.391 4.730 4.340 -0.001 0.000 0.198 860 Q C 0.915 176.296 176.000 -1.033 0.000 0.954 860 Q CA 0.997 56.328 55.803 -0.786 0.000 0.851 860 Q CB 0.639 28.941 28.738 -0.727 0.000 0.928 860 Q HN 0.932 nan 8.270 nan 0.000 0.459 861 G N -0.913 106.887 108.800 -1.666 0.000 2.348 861 G HA2 0.393 4.352 3.960 -0.001 0.000 0.296 861 G HA3 0.393 4.352 3.960 -0.001 0.000 0.296 861 G C -1.881 172.086 174.900 -1.555 0.000 1.258 861 G CA -0.930 43.371 45.100 -1.332 0.000 0.868 861 G HN 0.058 nan 8.290 nan 0.000 0.488 862 F N -0.404 119.298 119.950 -0.414 0.000 2.563 862 F HA 0.651 5.178 4.527 -0.001 0.000 0.316 862 F C -0.693 175.005 175.800 -0.171 0.000 1.076 862 F CA -0.708 57.086 58.000 -0.344 0.000 0.921 862 F CB 2.281 40.969 39.000 -0.520 0.000 1.209 862 F HN 0.356 nan 8.300 nan 0.000 0.462 863 Y N 2.568 122.931 120.300 0.104 0.000 2.331 863 Y HA 0.594 5.143 4.550 -0.001 0.000 0.338 863 Y C -0.516 175.150 175.900 -0.390 0.000 0.992 863 Y CA -1.005 56.956 58.100 -0.231 0.000 1.121 863 Y CB 1.365 39.611 38.460 -0.357 0.000 1.184 863 Y HN 0.285 nan 8.280 nan 0.000 0.469 864 I N 4.237 124.652 120.570 -0.259 0.000 2.362 864 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 864 I C -0.977 175.046 176.117 -0.157 0.000 0.994 864 I CA -0.536 60.666 61.300 -0.162 0.000 1.158 864 I CB 0.545 38.503 38.000 -0.070 0.000 1.315 864 I HN 0.411 nan 8.210 nan 0.000 0.451 865 Y N 6.351 126.763 120.300 0.187 0.000 2.387 865 Y HA 0.663 5.212 4.550 -0.001 0.000 0.336 865 Y C -0.573 175.575 175.900 0.413 0.000 1.067 865 Y CA -0.774 57.415 58.100 0.149 0.000 1.114 865 Y CB 1.382 39.740 38.460 -0.170 0.000 1.208 865 Y HN 0.486 nan 8.280 nan 0.000 0.458 866 Y N -0.122 120.484 120.300 0.511 0.000 2.482 866 Y HA 0.776 5.326 4.550 -0.001 0.000 0.334 866 Y C -1.092 175.014 175.900 0.343 0.000 1.091 866 Y CA -1.574 56.781 58.100 0.425 0.000 1.027 866 Y CB 1.647 40.231 38.460 0.205 0.000 1.306 866 Y HN 0.633 nan 8.280 nan 0.000 0.446 867 R N 3.089 123.761 120.500 0.287 0.000 2.626 867 R HA 0.585 4.924 4.340 -0.001 0.000 0.274 867 R C -3.474 172.826 176.300 -0.001 0.000 1.031 867 R CA -2.098 53.964 56.100 -0.063 0.000 0.898 867 R CB 2.738 32.545 30.300 -0.820 0.000 1.222 867 R HN 0.461 nan 8.270 nan 0.000 0.455 868 P HA 0.042 nan 4.420 nan 0.000 0.265 868 P C 0.069 177.207 177.300 -0.270 0.000 1.193 868 P CA 0.108 62.950 63.100 -0.430 0.000 0.765 868 P CB 0.827 32.321 31.700 -0.342 0.000 0.823 869 T N 0.555 114.963 114.554 -0.243 0.000 2.849 869 T HA -0.141 4.208 4.350 -0.001 0.000 0.270 869 T C 1.021 175.647 174.700 -0.124 0.000 1.066 869 T CA 1.418 63.437 62.100 -0.135 0.000 1.130 869 T CB -0.591 68.225 68.868 -0.085 0.000 0.864 869 T HN 0.461 nan 8.240 nan 0.000 0.481 870 D N 1.159 121.474 120.400 -0.142 0.000 2.263 870 D HA 0.014 4.654 4.640 -0.001 0.000 0.208 870 D C 1.030 177.268 176.300 -0.102 0.000 0.971 870 D CA 0.551 54.487 54.000 -0.106 0.000 0.867 870 D CB -0.132 40.607 40.800 -0.102 0.000 0.929 870 D HN 0.294 nan 8.370 nan 0.000 0.492 871 S N 0.311 115.932 115.700 -0.132 0.000 2.499 871 S HA 0.121 4.590 4.470 -0.001 0.000 0.279 871 S C 0.105 174.625 174.600 -0.134 0.000 1.219 871 S CA -0.680 57.441 58.200 -0.130 0.000 1.062 871 S CB 0.959 64.064 63.200 -0.160 0.000 0.978 871 S HN -0.146 nan 8.310 nan 0.000 0.489 872 D N 2.798 123.140 120.400 -0.096 0.000 2.395 872 D HA 0.110 4.749 4.640 -0.001 0.000 0.213 872 D C 0.012 176.272 176.300 -0.066 0.000 1.110 872 D CA 0.119 54.074 54.000 -0.075 0.000 0.835 872 D CB -0.054 40.719 40.800 -0.045 0.000 0.965 872 D HN 0.589 nan 8.370 nan 0.000 0.505 873 N N 1.517 120.165 118.700 -0.087 0.000 2.420 873 N HA -0.014 4.725 4.740 -0.001 0.000 0.249 873 N C -0.052 175.417 175.510 -0.068 0.000 1.033 873 N CA -0.339 52.673 53.050 -0.064 0.000 0.944 873 N CB 0.859 39.310 38.487 -0.059 0.000 1.113 873 N HN -0.244 nan 8.380 nan 0.000 0.502 874 D N 1.662 122.063 120.400 0.003 0.000 2.403 874 D HA -0.059 4.580 4.640 -0.001 0.000 0.227 874 D C 0.921 177.292 176.300 0.118 0.000 0.995 874 D CA 0.879 54.947 54.000 0.113 0.000 0.928 874 D CB 0.266 41.109 40.800 0.073 0.000 0.887 874 D HN 0.412 nan 8.370 nan 0.000 0.529 875 S N -0.137 115.579 115.700 0.027 0.000 2.558 875 S HA -0.018 4.451 4.470 -0.001 0.000 0.217 875 S C 1.098 175.696 174.600 -0.003 0.000 0.975 875 S CA 0.026 58.236 58.200 0.017 0.000 0.912 875 S CB 0.413 63.611 63.200 -0.004 0.000 0.776 875 S HN 0.179 nan 8.310 nan 0.000 0.526 876 D N 0.560 120.924 120.400 -0.061 0.000 2.340 876 D HA 0.108 4.748 4.640 -0.001 0.000 0.220 876 D C -0.438 175.779 176.300 -0.139 0.000 1.039 876 D CA 0.079 54.013 54.000 -0.110 0.000 0.866 876 D CB 0.063 40.765 40.800 -0.163 0.000 0.913 876 D HN 0.398 nan 8.370 nan 0.000 0.523 877 Y N 1.703 121.960 120.300 -0.070 0.000 2.526 877 Y HA 0.039 4.588 4.550 -0.001 0.000 0.330 877 Y C 1.340 177.171 175.900 -0.114 0.000 1.156 877 Y CA 0.211 58.267 58.100 -0.073 0.000 1.419 877 Y CB 0.691 39.117 38.460 -0.055 0.000 1.250 877 Y HN -0.415 nan 8.280 nan 0.000 0.540 878 K N 3.406 123.713 120.400 -0.156 0.000 2.090 878 K HA 0.504 4.824 4.320 -0.001 0.000 0.249 878 K C -0.425 175.931 176.600 -0.407 0.000 0.995 878 K CA -1.015 55.057 56.287 -0.357 0.000 0.914 878 K CB 1.461 33.590 32.500 -0.619 0.000 1.057 878 K HN 0.576 nan 8.250 nan 0.000 0.462 879 R N 1.445 121.781 120.500 -0.273 0.000 2.561 879 R HA 0.190 4.530 4.340 -0.001 0.000 0.297 879 R C -1.441 174.813 176.300 -0.077 0.000 0.969 879 R CA -0.569 55.369 56.100 -0.271 0.000 0.879 879 R CB 1.179 31.270 30.300 -0.350 0.000 1.178 879 R HN 0.539 nan 8.270 nan 0.000 0.445 880 D N 2.767 123.190 120.400 0.039 0.000 2.163 880 D HA 0.298 4.937 4.640 -0.001 0.000 0.248 880 D C -0.680 175.617 176.300 -0.004 0.000 1.035 880 D CA -0.363 53.678 54.000 0.067 0.000 0.872 880 D CB 2.283 43.166 40.800 0.138 0.000 1.183 880 D HN 0.169 nan 8.370 nan 0.000 0.445 881 V N 1.794 121.735 119.914 0.046 0.000 2.398 881 V HA 0.465 4.585 4.120 -0.001 0.000 0.286 881 V C 0.214 176.331 176.094 0.038 0.000 1.026 881 V CA -0.823 61.555 62.300 0.130 0.000 0.868 881 V CB 1.436 33.377 31.823 0.196 0.000 0.982 881 V HN 0.420 nan 8.190 nan 0.000 0.443 882 V N 2.010 121.944 119.914 0.034 0.000 2.680 882 V HA 0.832 4.951 4.120 -0.001 0.000 0.309 882 V C -0.191 175.931 176.094 0.047 0.000 1.052 882 V CA -0.927 61.389 62.300 0.027 0.000 0.908 882 V CB 1.782 33.611 31.823 0.010 0.000 1.001 882 V HN 0.974 nan 8.190 nan 0.000 0.431 883 E N 3.152 123.363 120.200 0.018 0.000 2.422 883 E HA 0.393 4.742 4.350 -0.001 0.000 0.260 883 E C 1.155 177.734 176.600 -0.035 0.000 1.108 883 E CA 0.435 56.806 56.400 -0.047 0.000 0.943 883 E CB 0.545 30.224 29.700 -0.034 0.000 0.961 883 E HN 0.908 nan 8.360 nan 0.000 0.443 884 G N 0.785 109.470 108.800 -0.190 0.000 2.598 884 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.215 884 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.215 884 G C 1.200 176.129 174.900 0.048 0.000 1.131 884 G CA 0.558 45.500 45.100 -0.264 0.000 0.785 884 G HN 0.607 nan 8.290 nan 0.000 0.539 885 S N -1.002 114.732 115.700 0.057 0.000 2.558 885 S HA 0.229 4.699 4.470 -0.001 0.000 0.217 885 S C 0.917 175.573 174.600 0.094 0.000 0.975 885 S CA -0.118 58.128 58.200 0.077 0.000 0.912 885 S CB 0.225 63.437 63.200 0.021 0.000 0.776 885 S HN 0.237 nan 8.310 nan 0.000 0.526 886 K N 1.224 121.703 120.400 0.132 0.000 2.218 886 K HA 0.234 4.553 4.320 -0.001 0.000 0.276 886 K C 0.347 176.817 176.600 -0.218 0.000 1.022 886 K CA -0.112 56.136 56.287 -0.065 0.000 0.946 886 K CB 0.524 32.970 32.500 -0.090 0.000 1.000 886 K HN 0.310 nan 8.250 nan 0.000 0.468 887 Q N 3.281 122.725 119.800 -0.593 0.000 2.171 887 Q HA 0.117 4.456 4.340 -0.001 0.000 0.218 887 Q C -0.740 174.297 176.000 -1.605 0.000 0.822 887 Q CA -0.197 54.899 55.803 -1.177 0.000 0.987 887 Q CB 0.712 29.134 28.738 -0.526 0.000 1.144 887 Q HN 0.567 nan 8.270 nan 0.000 0.494 888 W N -1.093 119.427 121.300 -1.300 0.000 3.074 888 W HA 0.632 5.291 4.660 -0.001 0.000 0.332 888 W C -1.753 174.643 176.519 -0.204 0.000 1.253 888 W CA -0.749 56.091 57.345 -0.842 0.000 1.180 888 W CB 0.743 29.959 29.460 -0.407 0.000 1.445 888 W HN -0.050 nan 8.180 nan 0.000 0.573 889 H N 1.278 120.499 119.070 0.252 0.000 3.079 889 H HA 0.538 5.094 4.556 -0.001 0.000 0.356 889 H C -1.718 173.808 175.328 0.330 0.000 1.221 889 H CA -0.655 55.509 56.048 0.193 0.000 1.185 889 H CB 2.247 32.187 29.762 0.296 0.000 1.882 889 H HN 0.485 nan 8.280 nan 0.000 0.543 890 M N 5.365 124.728 119.600 -0.394 0.000 2.101 890 M HA 0.460 4.939 4.480 -0.001 0.000 0.340 890 M C -1.496 174.410 176.300 -0.656 0.000 1.057 890 M CA -0.245 54.870 55.300 -0.309 0.000 0.984 890 M CB 0.222 32.787 32.600 -0.057 0.000 1.560 890 M HN 0.516 nan 8.290 nan 0.000 0.435 891 I N 4.520 124.853 120.570 -0.395 0.000 2.441 891 I HA 0.538 4.707 4.170 -0.001 0.000 0.287 891 I C 0.862 176.799 176.117 -0.300 0.000 1.049 891 I CA -0.173 60.909 61.300 -0.362 0.000 1.381 891 I CB 0.685 38.371 38.000 -0.524 0.000 1.409 891 I HN 0.819 nan 8.210 nan 0.000 0.523 892 G N 1.905 110.582 108.800 -0.205 0.000 3.042 892 G HA2 0.476 4.435 3.960 -0.001 0.000 0.278 892 G HA3 0.476 4.435 3.960 -0.001 0.000 0.278 892 G C -0.467 174.394 174.900 -0.064 0.000 1.371 892 G CA -0.684 44.309 45.100 -0.178 0.000 1.009 892 G HN 0.804 nan 8.290 nan 0.000 0.523 893 H N -2.151 116.886 119.070 -0.055 0.000 2.820 893 H HA -0.159 4.396 4.556 -0.001 0.000 0.295 893 H C 0.513 175.840 175.328 -0.001 0.000 1.187 893 H CA 0.634 56.678 56.048 -0.008 0.000 1.144 893 H CB -1.998 27.780 29.762 0.027 0.000 1.354 893 H HN 0.274 nan 8.280 nan 0.000 0.395 894 L N -0.116 121.094 121.223 -0.022 0.000 2.468 894 L HA 0.203 4.543 4.340 -0.001 0.000 0.254 894 L C 1.204 178.147 176.870 0.120 0.000 1.171 894 L CA -0.321 54.510 54.840 -0.014 0.000 0.809 894 L CB 0.525 42.401 42.059 -0.305 0.000 1.155 894 L HN 0.307 nan 8.230 nan 0.000 0.473 895 Q N 1.205 121.168 119.800 0.272 0.000 2.286 895 Q HA 0.246 4.585 4.340 -0.001 0.000 0.257 895 Q C -2.309 173.792 176.000 0.168 0.000 0.941 895 Q CA -1.709 54.215 55.803 0.203 0.000 0.912 895 Q CB 1.328 30.183 28.738 0.196 0.000 1.192 895 Q HN 0.231 nan 8.270 nan 0.000 0.410 896 P HA -0.157 nan 4.420 nan 0.000 0.265 896 P C -1.035 176.309 177.300 0.073 0.000 1.187 896 P CA 0.673 63.816 63.100 0.072 0.000 0.766 896 P CB 0.341 32.068 31.700 0.045 0.000 0.820 897 E N -0.248 119.992 120.200 0.067 0.000 2.297 897 E HA -0.219 4.131 4.350 -0.001 0.000 0.228 897 E C -1.030 175.595 176.600 0.042 0.000 1.213 897 E CA 0.526 56.955 56.400 0.048 0.000 0.712 897 E CB -1.245 28.472 29.700 0.029 0.000 1.202 897 E HN 0.383 nan 8.360 nan 0.000 0.376 898 T N 0.368 114.967 114.554 0.076 0.000 2.881 898 T HA 0.298 4.648 4.350 -0.001 0.000 0.290 898 T C -0.694 173.997 174.700 -0.016 0.000 1.000 898 T CA -0.282 61.814 62.100 -0.007 0.000 0.978 898 T CB 1.804 70.651 68.868 -0.035 0.000 0.997 898 T HN 0.120 nan 8.240 nan 0.000 0.443 899 S N 2.207 117.834 115.700 -0.121 0.000 2.545 899 S HA 0.579 5.048 4.470 -0.001 0.000 0.275 899 S C -1.270 173.177 174.600 -0.255 0.000 1.299 899 S CA -0.325 57.836 58.200 -0.066 0.000 1.048 899 S CB 0.044 63.213 63.200 -0.052 0.000 0.938 899 S HN 0.497 nan 8.310 nan 0.000 0.496 900 Y N 1.719 122.052 120.300 0.055 0.000 2.485 900 Y HA 0.395 4.944 4.550 -0.001 0.000 0.345 900 Y C -0.104 175.852 175.900 0.092 0.000 0.998 900 Y CA -1.093 57.055 58.100 0.080 0.000 1.059 900 Y CB 1.393 39.929 38.460 0.128 0.000 1.234 900 Y HN 0.530 nan 8.280 nan 0.000 0.461 901 D N 3.091 123.633 120.400 0.237 0.000 2.225 901 D HA 0.497 5.136 4.640 -0.001 0.000 0.248 901 D C -0.716 175.816 176.300 0.387 0.000 1.096 901 D CA 0.133 54.275 54.000 0.235 0.000 0.863 901 D CB 1.369 42.264 40.800 0.158 0.000 1.156 901 D HN 0.367 nan 8.370 nan 0.000 0.450 902 I N 2.334 123.095 120.570 0.317 0.000 2.512 902 I HA 0.281 4.450 4.170 -0.001 0.000 0.287 902 I C -0.077 176.163 176.117 0.205 0.000 1.069 902 I CA -0.693 60.794 61.300 0.312 0.000 1.056 902 I CB 1.509 39.654 38.000 0.241 0.000 1.229 902 I HN 0.240 nan 8.210 nan 0.000 0.429 903 K N 6.641 127.151 120.400 0.182 0.000 2.495 903 K HA 0.914 5.233 4.320 -0.001 0.000 0.268 903 K C -1.285 175.444 176.600 0.214 0.000 1.008 903 K CA -1.006 55.341 56.287 0.100 0.000 0.882 903 K CB 3.030 35.480 32.500 -0.083 0.000 1.443 903 K HN 0.650 nan 8.250 nan 0.000 0.447 904 M N -0.694 119.047 119.600 0.234 0.000 2.683 904 M HA 0.409 4.889 4.480 -0.001 0.000 0.274 904 M C -1.945 174.548 176.300 0.321 0.000 1.272 904 M CA -0.755 54.694 55.300 0.250 0.000 0.833 904 M CB 2.617 35.148 32.600 -0.115 0.000 1.708 904 M HN 0.781 nan 8.290 nan 0.000 0.463 905 Q N 1.091 121.066 119.800 0.292 0.000 2.418 905 Q HA 0.707 5.046 4.340 -0.001 0.000 0.282 905 Q C -1.352 174.723 176.000 0.125 0.000 1.044 905 Q CA -1.006 54.912 55.803 0.191 0.000 0.813 905 Q CB 2.485 31.302 28.738 0.132 0.000 1.428 905 Q HN 1.147 nan 8.270 nan 0.000 0.402 906 C N 0.287 119.602 119.300 0.025 0.000 2.335 906 C HA 0.994 5.454 4.460 -0.001 0.000 0.363 906 C C -0.299 174.557 174.990 -0.223 0.000 1.198 906 C CA -0.640 58.214 59.018 -0.272 0.000 2.279 906 C CB -0.291 27.141 27.740 -0.513 0.000 2.334 906 C HN 0.810 nan 8.230 nan 0.000 0.559 907 F N 1.044 120.662 119.950 -0.553 0.000 2.631 907 F HA 0.807 5.333 4.527 -0.001 0.000 0.308 907 F C -0.850 174.721 175.800 -0.383 0.000 1.097 907 F CA -0.885 56.863 58.000 -0.420 0.000 0.952 907 F CB 0.853 39.548 39.000 -0.507 0.000 1.307 907 F HN 0.822 nan 8.300 nan 0.000 0.450 908 N N -0.558 118.077 118.700 -0.108 0.000 3.343 908 N HA 0.253 4.992 4.740 -0.001 0.000 0.330 908 N C 0.318 175.875 175.510 0.079 0.000 1.560 908 N CA -0.371 52.601 53.050 -0.130 0.000 0.752 908 N CB 0.152 38.538 38.487 -0.169 0.000 1.863 908 N HN 0.652 nan 8.380 nan 0.000 0.636 909 E N -0.712 119.504 120.200 0.026 0.000 2.153 909 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 909 E C 1.520 178.141 176.600 0.035 0.000 0.988 909 E CA 1.639 58.066 56.400 0.046 0.000 0.811 909 E CB -0.916 28.794 29.700 0.015 0.000 0.746 909 E HN 0.730 nan 8.360 nan 0.000 0.466 910 G N 1.134 109.944 108.800 0.017 0.000 2.422 910 G HA2 0.133 4.092 3.960 -0.001 0.000 0.218 910 G HA3 0.133 4.092 3.960 -0.001 0.000 0.218 910 G C 0.838 175.751 174.900 0.021 0.000 1.146 910 G CA 1.020 46.127 45.100 0.011 0.000 0.769 910 G HN 0.720 nan 8.290 nan 0.000 0.547 911 G N -1.119 107.705 108.800 0.041 0.000 2.403 911 G HA2 0.356 4.315 3.960 -0.001 0.000 0.223 911 G HA3 0.356 4.315 3.960 -0.001 0.000 0.223 911 G C -1.929 173.016 174.900 0.075 0.000 1.287 911 G CA -0.616 44.515 45.100 0.051 0.000 0.982 911 G HN 0.232 nan 8.290 nan 0.000 0.471 912 E N 0.570 120.797 120.200 0.045 0.000 2.199 912 E HA 0.606 4.956 4.350 -0.001 0.000 0.269 912 E C 0.613 177.193 176.600 -0.033 0.000 0.899 912 E CA -0.148 56.280 56.400 0.047 0.000 0.772 912 E CB 1.820 31.569 29.700 0.080 0.000 1.155 912 E HN 0.838 nan 8.360 nan 0.000 0.408 913 S N 1.688 117.370 115.700 -0.030 0.000 2.614 913 S HA -0.055 4.414 4.470 -0.001 0.000 0.251 913 S C 0.501 175.012 174.600 -0.150 0.000 1.388 913 S CA -0.510 57.668 58.200 -0.037 0.000 0.973 913 S CB 0.211 63.431 63.200 0.033 0.000 0.926 913 S HN 0.580 nan 8.310 nan 0.000 0.580 914 E N 0.035 120.164 120.200 -0.119 0.000 2.369 914 E HA 0.244 4.594 4.350 -0.001 0.000 0.255 914 E C -0.933 175.561 176.600 -0.177 0.000 1.172 914 E CA -0.754 55.524 56.400 -0.205 0.000 0.932 914 E CB 0.151 29.818 29.700 -0.056 0.000 1.040 914 E HN 0.598 nan 8.360 nan 0.000 0.454 915 F N 1.105 121.064 119.950 0.014 0.000 2.459 915 F HA 0.055 4.581 4.527 -0.001 0.000 0.346 915 F C 1.440 177.262 175.800 0.036 0.000 1.128 915 F CA -0.374 57.630 58.000 0.006 0.000 1.268 915 F CB 0.957 39.915 39.000 -0.071 0.000 1.161 915 F HN 0.524 nan 8.300 nan 0.000 0.583 916 S N 2.111 117.965 115.700 0.257 0.000 2.617 916 S HA 0.110 4.579 4.470 -0.001 0.000 0.255 916 S C 0.011 174.694 174.600 0.138 0.000 1.318 916 S CA -1.201 57.100 58.200 0.168 0.000 0.978 916 S CB 0.199 63.462 63.200 0.105 0.000 0.961 916 S HN 0.673 nan 8.310 nan 0.000 0.582 917 N N -0.306 118.455 118.700 0.101 0.000 2.265 917 N HA 0.008 4.748 4.740 -0.001 0.000 0.231 917 N C -0.757 174.778 175.510 0.041 0.000 1.266 917 N CA -0.282 52.807 53.050 0.065 0.000 0.862 917 N CB -0.255 38.249 38.487 0.028 0.000 1.100 917 N HN 0.470 nan 8.380 nan 0.000 0.439 918 V N 1.153 121.095 119.914 0.047 0.000 2.378 918 V HA 0.256 4.376 4.120 -0.001 0.000 0.288 918 V C 0.245 176.381 176.094 0.070 0.000 1.016 918 V CA -0.762 61.572 62.300 0.057 0.000 0.840 918 V CB 1.051 32.906 31.823 0.053 0.000 0.994 918 V HN 0.620 nan 8.190 nan 0.000 0.431 919 M N 5.385 125.036 119.600 0.085 0.000 2.342 919 M HA 0.597 5.077 4.480 -0.001 0.000 0.332 919 M C -0.527 175.843 176.300 0.117 0.000 1.166 919 M CA -0.382 54.973 55.300 0.092 0.000 1.086 919 M CB 1.693 34.348 32.600 0.092 0.000 1.541 919 M HN 0.390 nan 8.290 nan 0.000 0.462 920 I N 1.115 121.748 120.570 0.105 0.000 2.436 920 I HA 0.429 4.599 4.170 -0.001 0.000 0.289 920 I C -0.880 175.304 176.117 0.112 0.000 1.010 920 I CA -0.466 60.899 61.300 0.108 0.000 1.098 920 I CB 2.005 40.050 38.000 0.076 0.000 1.266 920 I HN 0.643 nan 8.210 nan 0.000 0.434 921 C N 5.907 125.292 119.300 0.142 0.000 2.608 921 C HA 0.400 4.860 4.460 -0.001 0.000 0.325 921 C C -0.615 174.476 174.990 0.168 0.000 1.147 921 C CA -0.367 58.733 59.018 0.137 0.000 1.359 921 C CB 1.414 29.237 27.740 0.139 0.000 1.912 921 C HN 0.897 nan 8.230 nan 0.000 0.466 922 E N 3.060 123.335 120.200 0.125 0.000 2.166 922 E HA 0.496 4.846 4.350 -0.001 0.000 0.275 922 E C 0.296 176.970 176.600 0.123 0.000 0.941 922 E CA -0.142 56.335 56.400 0.129 0.000 0.784 922 E CB 1.503 31.246 29.700 0.072 0.000 1.115 922 E HN 0.841 nan 8.360 nan 0.000 0.399 923 T N 1.690 116.342 114.554 0.162 0.000 2.855 923 T HA 0.151 4.501 4.350 -0.001 0.000 0.314 923 T C 0.496 175.237 174.700 0.067 0.000 1.077 923 T CA -0.451 61.711 62.100 0.103 0.000 1.095 923 T CB 0.845 69.786 68.868 0.122 0.000 0.987 923 T HN 0.385 nan 8.240 nan 0.000 0.546 924 K N 0.000 120.424 120.400 0.041 0.000 2.780 924 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 924 K CA 0.000 56.303 56.287 0.027 0.000 0.838 924 K CB 0.000 32.508 32.500 0.013 0.000 1.064 924 K HN 0.000 nan 8.250 nan 0.000 0.543