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 1rhj_1_D DATA FIRST_RESID 820 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY 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 820 K HA 0.000 nan 4.320 nan 0.000 0.191 820 K C 0.000 176.609 176.600 0.015 0.000 0.988 820 K CA 0.000 56.294 56.287 0.012 0.000 0.838 820 K CB 0.000 32.507 32.500 0.011 0.000 1.064 821 I N 0.113 120.695 120.570 0.020 0.000 3.002 821 I HA 0.735 4.905 4.170 -0.000 0.000 0.310 821 I C -2.261 173.878 176.117 0.036 0.000 1.087 821 I CA -2.603 58.713 61.300 0.026 0.000 1.017 821 I CB 1.448 39.463 38.000 0.024 0.000 1.226 821 I HN 0.345 nan 8.210 nan 0.000 0.443 822 P HA 0.079 nan 4.420 nan 0.000 0.267 822 P C 0.919 178.266 177.300 0.077 0.000 1.200 822 P CA -0.536 62.597 63.100 0.054 0.000 0.772 822 P CB 0.888 32.623 31.700 0.057 0.000 0.855 823 V N -0.571 119.390 119.914 0.078 0.000 2.970 823 V HA -0.073 4.047 4.120 -0.000 0.000 0.260 823 V C 1.162 177.363 176.094 0.179 0.000 1.100 823 V CA 1.331 63.697 62.300 0.109 0.000 1.122 823 V CB -0.836 31.034 31.823 0.079 0.000 0.721 823 V HN 0.399 nan 8.190 nan 0.000 0.483 824 E N 1.295 121.577 120.200 0.136 0.000 2.479 824 E HA 0.398 4.748 4.350 -0.000 0.000 0.193 824 E C 0.999 177.777 176.600 0.296 0.000 1.049 824 E CA 0.604 57.089 56.400 0.141 0.000 0.870 824 E CB 0.511 30.231 29.700 0.033 0.000 0.944 824 E HN 0.760 nan 8.360 nan 0.000 0.492 825 A N 1.472 124.443 122.820 0.251 0.000 2.322 825 A HA 0.270 4.590 4.320 -0.000 0.000 0.269 825 A C 0.117 177.812 177.584 0.186 0.000 1.094 825 A CA -0.247 51.909 52.037 0.197 0.000 0.807 825 A CB 0.353 19.414 19.000 0.102 0.000 1.047 825 A HN 0.186 nan 8.150 nan 0.000 0.487 826 D N -1.305 119.154 120.400 0.097 0.000 2.947 826 D HA -0.143 4.497 4.640 -0.000 0.000 0.224 826 D C -0.865 175.328 176.300 -0.179 0.000 1.132 826 D CA 1.269 55.242 54.000 -0.045 0.000 0.801 826 D CB -1.754 38.977 40.800 -0.114 0.000 1.097 826 D HN 0.380 nan 8.370 nan 0.000 0.431 827 F N -0.016 119.903 119.950 -0.051 0.000 2.522 827 F HA 0.643 5.170 4.527 -0.000 0.000 0.324 827 F C 0.187 175.873 175.800 -0.190 0.000 1.077 827 F CA -1.053 56.845 58.000 -0.170 0.000 0.944 827 F CB 1.700 40.620 39.000 -0.134 0.000 1.175 827 F HN -0.105 nan 8.300 nan 0.000 0.468 828 L N 3.972 125.090 121.223 -0.175 0.000 2.476 828 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 828 L C -2.087 174.621 176.870 -0.270 0.000 0.965 828 L CA -0.719 54.071 54.840 -0.083 0.000 0.845 828 L CB 1.091 43.180 42.059 0.051 0.000 1.259 828 L HN 0.432 nan 8.230 nan 0.000 0.403 829 Y N 4.273 124.575 120.300 0.004 0.000 2.402 829 Y HA 0.693 5.243 4.550 -0.000 0.000 0.332 829 Y C 0.538 176.277 175.900 -0.268 0.000 0.960 829 Y CA -0.719 57.246 58.100 -0.225 0.000 1.228 829 Y CB 1.747 39.958 38.460 -0.416 0.000 1.120 829 Y HN 0.737 nan 8.280 nan 0.000 0.491 830 A N 4.466 127.259 122.820 -0.047 0.000 2.798 830 A HA 0.427 4.747 4.320 -0.000 0.000 0.316 830 A C -1.134 176.446 177.584 -0.006 0.000 1.506 830 A CA -0.420 51.672 52.037 0.093 0.000 1.162 830 A CB -0.828 18.349 19.000 0.296 0.000 1.138 830 A HN 0.655 nan 8.150 nan 0.000 0.532 831 Y N 1.157 121.451 120.300 -0.010 0.000 2.309 831 Y HA 0.174 4.724 4.550 -0.000 0.000 0.327 831 Y C 1.893 177.354 175.900 -0.732 0.000 1.172 831 Y CA 0.466 58.439 58.100 -0.212 0.000 1.280 831 Y CB 1.229 39.612 38.460 -0.127 0.000 1.234 831 Y HN 0.755 nan 8.280 nan 0.000 0.512 832 S N -0.366 114.878 115.700 -0.760 0.000 2.481 832 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 832 S C 0.686 174.975 174.600 -0.519 0.000 0.996 832 S CA 0.884 58.305 58.200 -1.299 0.000 0.942 832 S CB -0.063 62.810 63.200 -0.544 0.000 0.768 832 S HN 0.696 nan 8.310 nan 0.000 0.520 833 T N 0.021 114.424 114.554 -0.251 0.000 2.821 833 T HA 0.619 4.969 4.350 -0.000 0.000 0.306 833 T C -0.869 173.769 174.700 -0.102 0.000 1.313 833 T CA -0.211 61.813 62.100 -0.126 0.000 1.012 833 T CB 1.319 70.153 68.868 -0.056 0.000 1.298 833 T HN 0.493 nan 8.240 nan 0.000 0.502 834 A N 2.853 125.612 122.820 -0.101 0.000 2.448 834 A HA 0.575 4.895 4.320 -0.000 0.000 0.239 834 A C -2.385 175.194 177.584 -0.008 0.000 1.080 834 A CA -0.761 51.225 52.037 -0.084 0.000 0.779 834 A CB -0.735 18.158 19.000 -0.178 0.000 1.026 834 A HN 0.635 nan 8.150 nan 0.000 0.499 835 P HA 0.248 nan 4.420 nan 0.000 0.264 835 P C 0.961 178.270 177.300 0.016 0.000 1.193 835 P CA 1.920 64.966 63.100 -0.091 0.000 0.763 835 P CB 0.533 32.169 31.700 -0.106 0.000 0.810 836 G N 0.992 109.736 108.800 -0.094 0.000 2.179 836 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 836 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 836 G C -0.211 174.515 174.900 -0.291 0.000 0.977 836 G CA -0.214 44.774 45.100 -0.187 0.000 0.641 836 G HN 0.438 nan 8.290 nan 0.000 0.533 837 Y N -0.954 119.240 120.300 -0.177 0.000 2.534 837 Y HA 0.705 5.255 4.550 -0.000 0.000 0.329 837 Y C 0.776 176.571 175.900 -0.175 0.000 1.154 837 Y CA -1.340 56.669 58.100 -0.150 0.000 1.192 837 Y CB 0.729 39.164 38.460 -0.042 0.000 1.275 837 Y HN 0.112 nan 8.280 nan 0.000 0.491 838 Y N 0.123 120.433 120.300 0.015 0.000 2.330 838 Y HA 0.295 4.845 4.550 -0.000 0.000 0.341 838 Y C 0.568 176.326 175.900 -0.238 0.000 1.278 838 Y CA 0.172 58.151 58.100 -0.202 0.000 1.453 838 Y CB 0.975 39.211 38.460 -0.373 0.000 1.342 838 Y HN 0.382 nan 8.280 nan 0.000 0.590 839 S N 1.198 116.783 115.700 -0.191 0.000 2.500 839 S HA 0.516 4.986 4.470 -0.000 0.000 0.301 839 S C -1.599 172.681 174.600 -0.533 0.000 1.092 839 S CA -0.717 57.337 58.200 -0.244 0.000 1.030 839 S CB 0.355 63.470 63.200 -0.142 0.000 1.031 839 S HN 0.513 nan 8.310 nan 0.000 0.483 840 W N 3.038 123.999 121.300 -0.565 0.000 2.438 840 W HA 0.662 5.322 4.660 -0.000 0.000 0.324 840 W C 0.585 176.594 176.519 -0.849 0.000 1.119 840 W CA -0.696 56.083 57.345 -0.943 0.000 1.221 840 W CB 0.903 29.149 29.460 -2.024 0.000 1.253 840 W HN 0.500 nan 8.180 nan 0.000 0.555 841 R N 2.762 123.104 120.500 -0.263 0.000 2.628 841 R HA 0.268 4.608 4.340 -0.000 0.000 0.288 841 R C -1.021 175.342 176.300 0.104 0.000 0.980 841 R CA -0.719 55.332 56.100 -0.080 0.000 0.891 841 R CB 1.420 31.694 30.300 -0.043 0.000 1.188 841 R HN 0.569 nan 8.270 nan 0.000 0.450 842 N N 1.702 120.531 118.700 0.215 0.000 2.419 842 N HA 0.070 4.810 4.740 -0.000 0.000 0.277 842 N C -0.074 175.540 175.510 0.173 0.000 1.006 842 N CA -0.133 53.080 53.050 0.271 0.000 0.923 842 N CB 1.856 40.568 38.487 0.376 0.000 1.140 842 N HN 0.581 nan 8.380 nan 0.000 0.488 843 S N 3.302 119.088 115.700 0.143 0.000 2.420 843 S HA -0.205 4.265 4.470 -0.000 0.000 0.237 843 S C 1.483 176.138 174.600 0.091 0.000 1.023 843 S CA 1.496 59.756 58.200 0.100 0.000 0.991 843 S CB 0.017 63.270 63.200 0.087 0.000 0.792 843 S HN 0.820 nan 8.310 nan 0.000 0.488 844 K N -0.011 120.452 120.400 0.105 0.000 2.399 844 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 844 K C 0.500 177.159 176.600 0.097 0.000 1.117 844 K CA 0.556 56.896 56.287 0.088 0.000 0.965 844 K CB 0.224 32.770 32.500 0.077 0.000 0.983 844 K HN 0.028 nan 8.250 nan 0.000 0.531 845 D N 1.000 121.480 120.400 0.133 0.000 2.366 845 D HA 0.153 4.793 4.640 -0.000 0.000 0.205 845 D C 0.821 177.213 176.300 0.154 0.000 1.022 845 D CA 1.095 55.183 54.000 0.146 0.000 0.868 845 D CB 1.016 41.930 40.800 0.191 0.000 0.953 845 D HN 0.462 nan 8.370 nan 0.000 0.514 846 G N 1.043 109.935 108.800 0.153 0.000 2.631 846 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.504 846 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.504 846 G C -0.091 174.911 174.900 0.171 0.000 1.306 846 G CA -0.304 44.875 45.100 0.132 0.000 0.897 846 G HN 0.309 nan 8.290 nan 0.000 0.520 847 S N -0.377 115.398 115.700 0.125 0.000 2.579 847 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 847 S C 1.210 175.917 174.600 0.180 0.000 1.345 847 S CA 0.683 58.948 58.200 0.108 0.000 1.031 847 S CB 0.751 64.001 63.200 0.084 0.000 0.892 847 S HN 0.859 nan 8.310 nan 0.000 0.529 848 W N 1.144 122.357 121.300 -0.145 0.000 2.338 848 W HA -0.050 4.610 4.660 -0.000 0.000 0.304 848 W C 2.003 178.307 176.519 -0.358 0.000 1.212 848 W CA -0.040 56.913 57.345 -0.653 0.000 1.264 848 W CB -1.609 27.290 29.460 -0.934 0.000 1.142 848 W HN 0.865 nan 8.180 nan 0.000 0.512 849 F N 1.058 121.008 119.950 0.000 0.000 2.051 849 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 849 F C 2.158 177.985 175.800 0.044 0.000 1.122 849 F CA 1.501 59.516 58.000 0.024 0.000 1.201 849 F CB -0.870 38.158 39.000 0.045 0.000 0.978 849 F HN -0.338 nan 8.300 nan 0.000 0.472 850 I N 1.316 121.881 120.570 -0.008 0.000 2.163 850 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 850 I C 2.545 178.613 176.117 -0.082 0.000 1.085 850 I CA 1.924 63.147 61.300 -0.128 0.000 1.347 850 I CB -1.824 36.180 38.000 0.007 0.000 1.044 850 I HN 0.440 nan 8.210 nan 0.000 0.408 851 Q N 0.325 120.136 119.800 0.020 0.000 2.124 851 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 851 Q C 2.125 178.164 176.000 0.065 0.000 0.977 851 Q CA 2.033 57.876 55.803 0.066 0.000 0.850 851 Q CB -0.500 28.331 28.738 0.154 0.000 0.901 851 Q HN 0.299 nan 8.270 nan 0.000 0.429 852 S N 1.230 116.964 115.700 0.057 0.000 2.368 852 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 852 S C 1.790 176.388 174.600 -0.003 0.000 1.029 852 S CA 1.053 59.306 58.200 0.090 0.000 0.988 852 S CB -0.295 62.985 63.200 0.133 0.000 0.838 852 S HN 0.393 nan 8.310 nan 0.000 0.462 853 L N 1.554 122.679 121.223 -0.164 0.000 2.017 853 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 853 L C 2.250 179.077 176.870 -0.073 0.000 1.073 853 L CA 1.733 56.454 54.840 -0.198 0.000 0.745 853 L CB -1.048 40.728 42.059 -0.472 0.000 0.894 853 L HN 0.309 nan 8.230 nan 0.000 0.432 854 C N -0.275 118.982 119.300 -0.071 0.000 2.429 854 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 854 C C 3.015 178.002 174.990 -0.005 0.000 1.262 854 C CA 0.616 59.611 59.018 -0.038 0.000 1.733 854 C CB -1.609 26.113 27.740 -0.031 0.000 2.010 854 C HN 0.747 nan 8.230 nan 0.000 0.483 855 A N 0.111 122.942 122.820 0.018 0.000 1.877 855 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 855 A C 2.162 179.772 177.584 0.044 0.000 1.186 855 A CA 1.788 53.843 52.037 0.030 0.000 0.620 855 A CB -0.471 18.564 19.000 0.057 0.000 0.822 855 A HN 0.475 nan 8.150 nan 0.000 0.443 856 M N -0.527 119.132 119.600 0.098 0.000 2.175 856 M HA 0.011 4.491 4.480 -0.000 0.000 0.264 856 M C 2.144 178.569 176.300 0.209 0.000 1.063 856 M CA 1.103 56.529 55.300 0.210 0.000 1.119 856 M CB -1.347 31.397 32.600 0.240 0.000 1.377 856 M HN 0.384 nan 8.290 nan 0.000 0.415 857 L N -0.230 121.067 121.223 0.123 0.000 2.056 857 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 857 L C 2.480 179.379 176.870 0.048 0.000 1.078 857 L CA 1.179 56.076 54.840 0.094 0.000 0.749 857 L CB -0.537 41.508 42.059 -0.023 0.000 0.901 857 L HN 0.309 nan 8.230 nan 0.000 0.433 858 K N -0.168 120.234 120.400 0.003 0.000 2.063 858 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 858 K C 2.072 178.640 176.600 -0.053 0.000 1.048 858 K CA 1.496 57.768 56.287 -0.025 0.000 0.928 858 K CB -0.140 32.340 32.500 -0.034 0.000 0.713 858 K HN 0.468 nan 8.250 nan 0.000 0.442 859 Q N -0.960 118.769 119.800 -0.119 0.000 2.212 859 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 859 Q C 0.939 176.713 176.000 -0.377 0.000 0.950 859 Q CA 1.052 56.656 55.803 -0.332 0.000 0.863 859 Q CB 0.241 28.615 28.738 -0.606 0.000 0.944 859 Q HN 0.398 nan 8.270 nan 0.000 0.465 860 Y N -1.232 119.132 120.300 0.106 0.000 2.453 860 Y HA 0.386 4.936 4.550 -0.000 0.000 0.247 860 Y C 1.872 177.905 175.900 0.222 0.000 1.124 860 Y CA -0.102 58.089 58.100 0.151 0.000 1.243 860 Y CB 0.131 38.687 38.460 0.159 0.000 1.213 860 Y HN 0.037 nan 8.280 nan 0.000 0.523 861 A N 0.708 123.730 122.820 0.337 0.000 2.076 861 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 861 A C 1.581 179.447 177.584 0.469 0.000 1.160 861 A CA 2.114 54.385 52.037 0.389 0.000 0.653 861 A CB -0.615 18.512 19.000 0.213 0.000 0.801 861 A HN 0.496 nan 8.150 nan 0.000 0.455 862 D N -0.835 119.760 120.400 0.326 0.000 2.340 862 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 862 D C 1.064 177.431 176.300 0.111 0.000 1.039 862 D CA 1.027 55.156 54.000 0.215 0.000 0.866 862 D CB -0.064 40.766 40.800 0.050 0.000 0.913 862 D HN 0.727 nan 8.370 nan 0.000 0.523 863 K N -0.805 119.827 120.400 0.386 0.000 2.937 863 K HA 0.182 4.502 4.320 -0.000 0.000 0.194 863 K C 0.640 177.557 176.600 0.528 0.000 1.589 863 K CA -0.444 56.059 56.287 0.361 0.000 1.303 863 K CB 0.210 32.842 32.500 0.220 0.000 1.864 863 K HN -0.040 nan 8.250 nan 0.000 0.608 864 L N 3.183 124.687 121.223 0.468 0.000 2.417 864 L HA 0.215 4.555 4.340 -0.000 0.000 0.268 864 L C 0.623 177.686 176.870 0.323 0.000 1.158 864 L CA -0.513 54.557 54.840 0.383 0.000 0.819 864 L CB 0.836 43.048 42.059 0.255 0.000 1.112 864 L HN 0.285 nan 8.230 nan 0.000 0.458 865 E N 1.152 121.407 120.200 0.092 0.000 2.390 865 E HA -0.090 4.260 4.350 -0.000 0.000 0.261 865 E C 0.525 177.035 176.600 -0.150 0.000 1.076 865 E CA -0.108 56.011 56.400 -0.468 0.000 0.905 865 E CB 0.777 30.064 29.700 -0.689 0.000 0.984 865 E HN 0.411 nan 8.360 nan 0.000 0.427 866 F N 3.693 123.406 119.950 -0.395 0.000 2.095 866 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 866 F C 1.989 177.757 175.800 -0.052 0.000 1.104 866 F CA 1.476 59.392 58.000 -0.141 0.000 1.232 866 F CB -0.154 38.723 39.000 -0.206 0.000 0.987 866 F HN 0.462 nan 8.300 nan 0.000 0.475 867 M N -0.620 118.870 119.600 -0.183 0.000 2.149 867 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 867 M C 2.290 178.573 176.300 -0.028 0.000 1.064 867 M CA 1.690 56.877 55.300 -0.189 0.000 1.102 867 M CB -1.863 30.663 32.600 -0.123 0.000 1.369 867 M HN 0.359 nan 8.290 nan 0.000 0.408 868 H N -0.649 118.365 119.070 -0.092 0.000 2.389 868 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 868 H C 2.233 177.517 175.328 -0.072 0.000 1.081 868 H CA 0.887 56.892 56.048 -0.071 0.000 1.345 868 H CB 0.196 29.928 29.762 -0.050 0.000 1.393 868 H HN 0.293 nan 8.280 nan 0.000 0.520 869 I N 0.798 121.434 120.570 0.110 0.000 2.179 869 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 869 I C 2.130 178.267 176.117 0.034 0.000 1.088 869 I CA 1.039 62.410 61.300 0.118 0.000 1.357 869 I CB -0.177 38.006 38.000 0.305 0.000 1.051 869 I HN 0.243 nan 8.210 nan 0.000 0.409 870 L N 0.071 121.227 121.223 -0.111 0.000 2.131 870 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 870 L C 2.545 179.410 176.870 -0.008 0.000 1.092 870 L CA 1.387 56.155 54.840 -0.120 0.000 0.759 870 L CB -0.829 41.042 42.059 -0.313 0.000 0.903 870 L HN 0.277 nan 8.230 nan 0.000 0.435 871 T N -1.095 113.453 114.554 -0.009 0.000 2.867 871 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 871 T C 2.028 176.737 174.700 0.015 0.000 1.057 871 T CA 0.725 62.829 62.100 0.008 0.000 1.136 871 T CB -0.062 68.802 68.868 -0.007 0.000 0.874 871 T HN 0.209 nan 8.240 nan 0.000 0.466 872 R N 0.807 121.312 120.500 0.009 0.000 2.092 872 R HA 0.044 4.384 4.340 -0.000 0.000 0.231 872 R C 2.476 178.826 176.300 0.084 0.000 1.119 872 R CA 0.681 56.795 56.100 0.024 0.000 0.970 872 R CB -1.156 29.147 30.300 0.004 0.000 0.864 872 R HN 0.328 nan 8.270 nan 0.000 0.440 873 V N 2.118 122.090 119.914 0.096 0.000 2.295 873 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 873 V C 1.917 178.111 176.094 0.167 0.000 1.049 873 V CA 1.770 64.149 62.300 0.131 0.000 1.024 873 V CB -0.609 31.281 31.823 0.112 0.000 0.648 873 V HN 0.239 nan 8.190 nan 0.000 0.447 874 N N 0.314 119.100 118.700 0.144 0.000 2.036 874 N HA -0.229 4.511 4.740 -0.000 0.000 0.195 874 N C 1.963 177.541 175.510 0.113 0.000 1.037 874 N CA 2.023 55.151 53.050 0.130 0.000 0.855 874 N CB -0.469 38.066 38.487 0.080 0.000 1.033 874 N HN 0.460 nan 8.380 nan 0.000 0.423 875 R N 1.073 121.624 120.500 0.084 0.000 2.073 875 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 875 R C 2.088 178.447 176.300 0.098 0.000 1.134 875 R CA 1.593 57.734 56.100 0.070 0.000 0.952 875 R CB -0.119 30.206 30.300 0.042 0.000 0.850 875 R HN 0.159 nan 8.270 nan 0.000 0.433 876 K N -0.196 120.282 120.400 0.130 0.000 2.057 876 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 876 K C 1.843 178.614 176.600 0.285 0.000 1.049 876 K CA 1.565 57.956 56.287 0.172 0.000 0.931 876 K CB 0.055 32.672 32.500 0.195 0.000 0.714 876 K HN 0.091 nan 8.250 nan 0.000 0.440 877 V N 1.139 121.223 119.914 0.283 0.000 2.307 877 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 877 V C 2.016 178.274 176.094 0.273 0.000 1.045 877 V CA 1.880 64.366 62.300 0.309 0.000 1.024 877 V CB -0.506 31.465 31.823 0.247 0.000 0.651 877 V HN 0.463 nan 8.190 nan 0.000 0.449 878 A N -0.648 122.278 122.820 0.177 0.000 2.250 878 A HA -0.076 4.244 4.320 -0.000 0.000 0.208 878 A C 1.465 179.088 177.584 0.066 0.000 1.254 878 A CA 0.485 52.591 52.037 0.115 0.000 0.858 878 A CB -0.908 18.138 19.000 0.076 0.000 0.820 878 A HN 0.672 nan 8.150 nan 0.000 0.484 879 E N -1.398 118.734 120.200 -0.112 0.000 2.598 879 E HA -0.255 4.095 4.350 -0.000 0.000 0.252 879 E C -0.403 175.750 176.600 -0.745 0.000 1.243 879 E CA 1.070 57.230 56.400 -0.399 0.000 0.946 879 E CB -0.622 28.778 29.700 -0.500 0.000 0.827 879 E HN 0.803 nan 8.360 nan 0.000 0.526 880 F N -1.974 117.693 119.950 -0.471 0.000 2.639 880 F HA 0.326 4.853 4.527 -0.000 0.000 0.339 880 F C 0.574 175.849 175.800 -0.876 0.000 1.071 880 F CA -1.433 55.998 58.000 -0.948 0.000 0.994 880 F CB 0.702 38.699 39.000 -1.673 0.000 1.341 880 F HN -0.181 nan 8.300 nan 0.000 0.498 881 H N 0.932 120.047 119.070 0.076 0.000 2.871 881 H HA 0.369 4.925 4.556 -0.000 0.000 0.355 881 H C 0.413 175.738 175.328 -0.005 0.000 1.092 881 H CA 0.341 56.398 56.048 0.015 0.000 1.420 881 H CB 0.513 30.288 29.762 0.021 0.000 1.400 881 H HN 0.819 nan 8.280 nan 0.000 0.604 882 A N 2.876 125.139 122.820 -0.928 0.000 2.822 882 A HA -0.191 4.129 4.320 -0.000 0.000 0.287 882 A C -0.031 177.399 177.584 -0.255 0.000 1.479 882 A CA 0.974 52.640 52.037 -0.619 0.000 0.779 882 A CB -1.893 16.785 19.000 -0.537 0.000 1.022 882 A HN 0.551 nan 8.150 nan 0.000 0.532 883 K N 0.121 120.384 120.400 -0.228 0.000 2.095 883 K HA 0.697 5.017 4.320 -0.000 0.000 0.252 883 K C 0.321 176.909 176.600 -0.020 0.000 0.977 883 K CA -0.435 55.819 56.287 -0.056 0.000 0.900 883 K CB 1.018 33.580 32.500 0.104 0.000 1.060 883 K HN 0.391 nan 8.250 nan 0.000 0.449 884 K N 1.095 121.571 120.400 0.127 0.000 2.313 884 K HA 0.400 4.720 4.320 -0.000 0.000 0.235 884 K C -0.636 176.170 176.600 0.343 0.000 1.035 884 K CA -0.769 55.639 56.287 0.202 0.000 0.868 884 K CB 1.815 34.376 32.500 0.100 0.000 1.232 884 K HN 0.552 nan 8.250 nan 0.000 0.459 885 Q N 0.808 120.832 119.800 0.373 0.000 2.340 885 Q HA 0.502 4.841 4.340 -0.000 0.000 0.276 885 Q C -1.840 174.272 176.000 0.188 0.000 1.048 885 Q CA -0.765 55.235 55.803 0.329 0.000 0.832 885 Q CB 2.064 31.128 28.738 0.542 0.000 1.373 885 Q HN 0.492 nan 8.270 nan 0.000 0.409 886 I N 4.343 124.948 120.570 0.058 0.000 2.499 886 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 886 I C -2.741 173.370 176.117 -0.010 0.000 1.048 886 I CA -2.279 59.036 61.300 0.025 0.000 1.062 886 I CB 2.068 40.044 38.000 -0.040 0.000 1.238 886 I HN 0.513 nan 8.210 nan 0.000 0.426 887 P HA 0.265 nan 4.420 nan 0.000 0.275 887 P C -1.424 175.853 177.300 -0.038 0.000 1.266 887 P CA -0.491 62.563 63.100 -0.076 0.000 0.793 887 P CB 0.571 32.284 31.700 0.022 0.000 1.074 888 C N 1.933 121.214 119.300 -0.032 0.000 2.478 888 C HA 0.524 4.984 4.460 -0.000 0.000 0.334 888 C C -0.567 174.506 174.990 0.138 0.000 1.106 888 C CA -0.585 58.465 59.018 0.053 0.000 1.363 888 C CB -1.556 26.207 27.740 0.039 0.000 1.941 888 C HN 0.382 nan 8.230 nan 0.000 0.436 889 I N 6.790 127.420 120.570 0.099 0.000 2.352 889 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 889 I C 0.300 176.493 176.117 0.127 0.000 1.036 889 I CA 0.169 61.525 61.300 0.094 0.000 1.336 889 I CB 0.831 38.848 38.000 0.028 0.000 1.407 889 I HN 0.346 nan 8.210 nan 0.000 0.497 893 M N 4.571 124.269 119.600 0.165 0.000 2.685 893 M HA 0.438 4.918 4.480 -0.000 0.000 0.355 893 M C -0.578 175.788 176.300 0.111 0.000 1.197 893 M CA 0.106 55.498 55.300 0.154 0.000 0.947 893 M CB 0.530 33.269 32.600 0.231 0.000 1.346 893 M HN 0.503 nan 8.290 nan 0.000 0.516 894 L N -0.665 120.598 121.223 0.068 0.000 2.436 894 L HA 0.257 4.597 4.340 -0.000 0.000 0.265 894 L C 1.056 177.932 176.870 0.012 0.000 1.168 894 L CA 0.072 54.925 54.840 0.022 0.000 0.815 894 L CB 0.887 42.944 42.059 -0.003 0.000 1.109 894 L HN 0.171 nan 8.230 nan 0.000 0.462 895 T N 0.330 114.880 114.554 -0.007 0.000 3.001 895 T HA 0.178 4.528 4.350 -0.000 0.000 0.251 895 T C 0.224 174.911 174.700 -0.022 0.000 1.040 895 T CA 0.338 62.434 62.100 -0.007 0.000 0.985 895 T CB 0.232 69.098 68.868 -0.004 0.000 1.011 895 T HN 0.449 nan 8.240 nan 0.000 0.509 896 K N 0.881 121.256 120.400 -0.042 0.000 2.522 896 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 896 K C -1.148 175.395 176.600 -0.095 0.000 1.006 896 K CA -0.866 55.389 56.287 -0.054 0.000 0.890 896 K CB 2.088 34.558 32.500 -0.050 0.000 1.475 896 K HN 0.038 nan 8.250 nan 0.000 0.441 897 E N 0.952 121.085 120.200 -0.112 0.000 2.366 897 E HA 0.172 4.522 4.350 -0.000 0.000 0.266 897 E C -1.027 175.370 176.600 -0.338 0.000 1.051 897 E CA -0.486 55.770 56.400 -0.239 0.000 0.884 897 E CB 0.682 30.255 29.700 -0.211 0.000 1.006 897 E HN 0.122 nan 8.360 nan 0.000 0.417 898 L N 3.856 124.769 121.223 -0.516 0.000 2.325 898 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 898 L C -1.834 174.490 176.870 -0.910 0.000 1.004 898 L CA -0.462 54.028 54.840 -0.584 0.000 0.823 898 L CB 0.444 42.217 42.059 -0.477 0.000 1.236 898 L HN 0.402 nan 8.230 nan 0.000 0.415 899 Y N 4.701 124.634 120.300 -0.611 0.000 2.376 899 Y HA 0.387 4.937 4.550 -0.000 0.000 0.340 899 Y C -0.082 175.340 175.900 -0.796 0.000 0.965 899 Y CA -0.462 57.187 58.100 -0.751 0.000 1.078 899 Y CB 1.469 39.379 38.460 -0.916 0.000 1.193 899 Y HN 0.460 nan 8.280 nan 0.000 0.452 900 F N 3.314 123.134 119.950 -0.216 0.000 2.740 900 F HA 0.150 4.677 4.527 -0.000 0.000 0.294 900 F C -0.379 175.439 175.800 0.029 0.000 1.225 900 F CA -0.746 57.192 58.000 -0.103 0.000 1.426 900 F CB -1.014 37.955 39.000 -0.052 0.000 1.021 900 F HN 0.410 nan 8.300 nan 0.000 0.508 901 Y N 0.000 120.391 120.300 0.152 0.000 2.660 901 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 901 Y CA 0.000 58.157 58.100 0.094 0.000 1.940 901 Y CB 0.000 38.514 38.460 0.090 0.000 1.050 901 Y HN 0.000 nan 8.280 nan 0.000 0.758