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 1p3i_1_C DATA FIRST_RESID 815 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLP 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 815 K HA 0.000 nan 4.320 nan 0.000 0.191 815 K C 0.000 176.611 176.600 0.018 0.000 0.988 815 K CA 0.000 56.295 56.287 0.014 0.000 0.838 815 K CB 0.000 32.508 32.500 0.013 0.000 1.064 816 T N 0.771 115.336 114.554 0.019 0.000 2.908 816 T HA 0.044 4.395 4.350 0.001 0.000 0.325 816 T C 1.176 175.894 174.700 0.030 0.000 1.092 816 T CA -0.096 62.019 62.100 0.024 0.000 1.125 816 T CB 0.816 69.699 68.868 0.024 0.000 1.016 816 T HN 0.665 nan 8.240 nan 0.000 0.550 817 R N 1.304 121.827 120.500 0.039 0.000 2.148 817 R HA -0.046 4.294 4.340 0.001 0.000 0.227 817 R C 2.840 179.167 176.300 0.044 0.000 1.103 817 R CA 1.188 57.316 56.100 0.045 0.000 0.983 817 R CB -0.437 29.901 30.300 0.063 0.000 0.874 817 R HN 0.691 nan 8.270 nan 0.000 0.451 818 S N 0.352 116.080 115.700 0.046 0.000 2.382 818 S HA -0.144 4.326 4.470 0.001 0.000 0.228 818 S C 1.936 176.559 174.600 0.039 0.000 1.027 818 S CA 1.438 59.668 58.200 0.050 0.000 0.991 818 S CB -0.125 63.108 63.200 0.055 0.000 0.823 818 S HN 0.319 nan 8.310 nan 0.000 0.469 819 S N 1.341 117.060 115.700 0.031 0.000 2.356 819 S HA -0.069 4.402 4.470 0.001 0.000 0.223 819 S C 1.961 176.574 174.600 0.020 0.000 1.032 819 S CA 0.945 59.159 58.200 0.024 0.000 1.005 819 S CB -0.185 63.027 63.200 0.020 0.000 0.867 819 S HN 0.420 nan 8.310 nan 0.000 0.449 820 R N 0.471 120.984 120.500 0.021 0.000 2.127 820 R HA -0.004 4.336 4.340 0.001 0.000 0.238 820 R C 2.196 178.505 176.300 0.014 0.000 1.134 820 R CA 1.299 57.410 56.100 0.018 0.000 0.975 820 R CB -0.362 29.951 30.300 0.022 0.000 0.865 820 R HN 0.480 nan 8.270 nan 0.000 0.447 821 A N -0.175 122.656 122.820 0.017 0.000 2.275 821 A HA 0.253 4.574 4.320 0.001 0.000 0.212 821 A C 1.183 178.769 177.584 0.002 0.000 1.201 821 A CA 0.550 52.592 52.037 0.008 0.000 0.843 821 A CB 0.192 19.199 19.000 0.013 0.000 0.873 821 A HN 0.393 nan 8.150 nan 0.000 0.492 822 G N -0.592 108.214 108.800 0.010 0.000 2.225 822 G HA2 -0.196 3.765 3.960 0.001 0.000 0.264 822 G HA3 -0.196 3.765 3.960 0.001 0.000 0.264 822 G C -0.164 174.746 174.900 0.016 0.000 1.060 822 G CA 0.540 45.646 45.100 0.009 0.000 0.833 822 G HN 0.474 nan 8.290 nan 0.000 0.498 823 L N -1.085 120.158 121.223 0.034 0.000 2.341 823 L HA 0.502 4.842 4.340 0.001 0.000 0.267 823 L C 1.215 178.140 176.870 0.092 0.000 1.009 823 L CA -1.289 53.587 54.840 0.059 0.000 0.819 823 L CB 1.609 43.708 42.059 0.067 0.000 1.323 823 L HN -0.014 nan 8.230 nan 0.000 0.425 824 Q N 0.758 120.643 119.800 0.141 0.000 2.204 824 Q HA 0.172 4.512 4.340 0.001 0.000 0.198 824 Q C 0.015 176.152 176.000 0.229 0.000 0.946 824 Q CA 0.729 56.634 55.803 0.169 0.000 0.859 824 Q CB 0.185 29.043 28.738 0.200 0.000 0.946 824 Q HN 0.341 nan 8.270 nan 0.000 0.474 825 F N 3.351 123.309 119.950 0.013 0.000 2.506 825 F HA 0.110 4.637 4.527 0.001 0.000 0.351 825 F C -1.601 174.210 175.800 0.019 0.000 1.136 825 F CA -2.412 55.598 58.000 0.016 0.000 1.298 825 F CB 0.103 39.114 39.000 0.018 0.000 1.145 825 F HN -0.060 nan 8.300 nan 0.000 0.593 826 P HA 0.042 nan 4.420 nan 0.000 0.273 826 P C 0.618 177.968 177.300 0.085 0.000 1.319 826 P CA 0.216 63.344 63.100 0.045 0.000 0.885 826 P CB 0.783 32.474 31.700 -0.015 0.000 1.015 827 V N 4.522 124.489 119.914 0.089 0.000 2.295 827 V HA -0.185 3.936 4.120 0.001 0.000 0.246 827 V C 2.784 178.945 176.094 0.112 0.000 1.049 827 V CA 2.696 65.053 62.300 0.094 0.000 1.024 827 V CB -1.563 30.309 31.823 0.082 0.000 0.648 827 V HN 0.594 nan 8.190 nan 0.000 0.447 828 G N -0.193 108.666 108.800 0.097 0.000 2.476 828 G HA2 -0.350 3.610 3.960 0.001 0.000 0.218 828 G HA3 -0.350 3.610 3.960 0.001 0.000 0.218 828 G C 1.713 176.674 174.900 0.102 0.000 1.164 828 G CA 1.208 46.369 45.100 0.102 0.000 0.768 828 G HN 0.462 nan 8.290 nan 0.000 0.560 829 R N -0.146 120.397 120.500 0.072 0.000 2.073 829 R HA -0.032 4.309 4.340 0.001 0.000 0.234 829 R C 2.655 179.010 176.300 0.092 0.000 1.134 829 R CA 1.557 57.694 56.100 0.062 0.000 0.952 829 R CB -0.512 29.806 30.300 0.029 0.000 0.850 829 R HN 0.224 nan 8.270 nan 0.000 0.433 830 V N 0.959 120.933 119.914 0.100 0.000 2.324 830 V HA -0.291 3.830 4.120 0.001 0.000 0.250 830 V C 2.449 178.622 176.094 0.132 0.000 1.060 830 V CA 2.195 64.557 62.300 0.104 0.000 1.042 830 V CB -0.882 30.997 31.823 0.094 0.000 0.650 830 V HN 0.505 nan 8.190 nan 0.000 0.450 831 H N 0.536 119.636 119.070 0.051 0.000 2.319 831 H HA -0.154 4.403 4.556 0.002 0.000 0.299 831 H C 2.506 177.867 175.328 0.053 0.000 1.092 831 H CA 2.387 58.464 56.048 0.048 0.000 1.302 831 H CB -0.157 29.630 29.762 0.041 0.000 1.373 831 H HN 0.298 nan 8.280 nan 0.000 0.497 832 R N 0.051 120.674 120.500 0.205 0.000 2.073 832 R HA -0.095 4.245 4.340 0.001 0.000 0.234 832 R C 2.711 179.086 176.300 0.124 0.000 1.134 832 R CA 1.456 57.621 56.100 0.108 0.000 0.952 832 R CB -0.268 30.068 30.300 0.061 0.000 0.850 832 R HN 0.302 nan 8.270 nan 0.000 0.433 833 L N 0.668 121.969 121.223 0.129 0.000 2.083 833 L HA -0.194 4.146 4.340 0.001 0.000 0.209 833 L C 2.401 179.399 176.870 0.214 0.000 1.083 833 L CA 1.021 55.946 54.840 0.141 0.000 0.752 833 L CB -0.309 41.823 42.059 0.120 0.000 0.899 833 L HN 0.306 nan 8.230 nan 0.000 0.433 834 L N -0.811 120.536 121.223 0.206 0.000 2.141 834 L HA -0.167 4.173 4.340 0.001 0.000 0.209 834 L C 2.775 179.831 176.870 0.309 0.000 1.094 834 L CA 1.067 56.060 54.840 0.255 0.000 0.763 834 L CB -0.331 41.799 42.059 0.119 0.000 0.908 834 L HN 0.224 nan 8.230 nan 0.000 0.437 835 R N 0.455 121.086 120.500 0.218 0.000 2.062 835 R HA -0.122 4.219 4.340 0.001 0.000 0.226 835 R C 2.256 178.610 176.300 0.089 0.000 1.125 835 R CA 1.254 57.443 56.100 0.149 0.000 0.966 835 R CB -0.177 30.185 30.300 0.104 0.000 0.861 835 R HN 0.345 nan 8.270 nan 0.000 0.433 836 K N 0.264 120.711 120.400 0.078 0.000 2.365 836 K HA 0.003 4.324 4.320 0.001 0.000 0.199 836 K C 1.709 178.292 176.600 -0.028 0.000 1.045 836 K CA 1.451 57.753 56.287 0.025 0.000 0.962 836 K CB 0.058 32.576 32.500 0.029 0.000 0.759 836 K HN 0.129 nan 8.250 nan 0.000 0.469 837 G N 1.371 110.160 108.800 -0.017 0.000 2.650 837 G HA2 -0.223 3.737 3.960 0.001 0.000 0.214 837 G HA3 -0.223 3.737 3.960 0.001 0.000 0.214 837 G C 0.103 174.630 174.900 -0.622 0.000 1.136 837 G CA 0.123 45.021 45.100 -0.337 0.000 0.789 837 G HN 0.562 nan 8.290 nan 0.000 0.536 838 N N -1.192 117.356 118.700 -0.254 0.000 2.688 838 N HA -0.229 4.512 4.740 0.001 0.000 0.258 838 N C 0.294 175.662 175.510 -0.236 0.000 1.016 838 N CA 0.339 53.287 53.050 -0.171 0.000 0.747 838 N CB -1.496 36.905 38.487 -0.144 0.000 0.895 838 N HN 0.501 nan 8.380 nan 0.000 0.543 839 Y N -1.094 119.217 120.300 0.017 0.000 2.517 839 Y HA 0.448 4.998 4.550 -0.000 0.000 0.281 839 Y C 1.466 177.371 175.900 0.009 0.000 1.125 839 Y CA 0.864 58.971 58.100 0.012 0.000 1.283 839 Y CB 0.471 38.938 38.460 0.012 0.000 1.042 839 Y HN 0.451 nan 8.280 nan 0.000 0.547 840 A N -0.961 121.945 122.820 0.144 0.000 2.566 840 A HA 0.380 4.701 4.320 0.001 0.000 0.290 840 A C 0.320 177.942 177.584 0.063 0.000 1.071 840 A CA -0.664 51.425 52.037 0.088 0.000 0.658 840 A CB 0.659 19.711 19.000 0.086 0.000 1.285 840 A HN -0.076 nan 8.150 nan 0.000 0.427 841 E N 0.247 120.473 120.200 0.044 0.000 2.058 841 E HA -0.125 4.226 4.350 0.001 0.000 0.194 841 E C 0.266 176.894 176.600 0.046 0.000 0.997 841 E CA 1.410 57.831 56.400 0.035 0.000 0.801 841 E CB -0.049 29.667 29.700 0.026 0.000 0.746 841 E HN 0.573 nan 8.360 nan 0.000 0.450 842 R N -0.716 119.815 120.500 0.052 0.000 2.837 842 R HA 0.607 4.948 4.340 0.001 0.000 0.271 842 R C -0.964 175.381 176.300 0.075 0.000 0.993 842 R CA -0.697 55.441 56.100 0.064 0.000 0.931 842 R CB 2.193 32.523 30.300 0.049 0.000 1.206 842 R HN -0.229 nan 8.270 nan 0.000 0.474 843 V N 1.271 121.250 119.914 0.108 0.000 2.407 843 V HA 0.449 4.570 4.120 0.001 0.000 0.291 843 V C 0.472 176.616 176.094 0.083 0.000 1.018 843 V CA -0.852 61.503 62.300 0.091 0.000 0.842 843 V CB 1.635 33.538 31.823 0.134 0.000 0.996 843 V HN 0.955 nan 8.190 nan 0.000 0.426 844 G N 2.823 111.632 108.800 0.015 0.000 2.544 844 G HA2 0.407 4.368 3.960 0.001 0.000 0.242 844 G HA3 0.407 4.368 3.960 0.001 0.000 0.242 844 G C 1.108 175.987 174.900 -0.036 0.000 1.247 844 G CA 0.211 45.319 45.100 0.013 0.000 0.840 844 G HN 1.065 nan 8.290 nan 0.000 0.578 845 A N 1.250 124.084 122.820 0.024 0.000 2.024 845 A HA 0.018 4.339 4.320 0.001 0.000 0.220 845 A C 2.451 180.011 177.584 -0.040 0.000 1.164 845 A CA 2.183 54.231 52.037 0.019 0.000 0.643 845 A CB -0.476 18.571 19.000 0.079 0.000 0.806 845 A HN 1.050 nan 8.150 nan 0.000 0.451 846 G N -1.423 107.363 108.800 -0.023 0.000 2.712 846 G HA2 0.240 4.200 3.960 0.001 0.000 0.212 846 G HA3 0.240 4.200 3.960 0.001 0.000 0.212 846 G C 1.485 176.384 174.900 -0.003 0.000 1.142 846 G CA 1.003 46.105 45.100 0.004 0.000 0.789 846 G HN 0.684 nan 8.290 nan 0.000 0.535 847 A N 2.217 124.991 122.820 -0.078 0.000 1.858 847 A HA 0.037 4.358 4.320 0.001 0.000 0.216 847 A C 0.973 178.514 177.584 -0.072 0.000 1.190 847 A CA 1.781 53.763 52.037 -0.092 0.000 0.617 847 A CB -1.058 17.861 19.000 -0.136 0.000 0.827 847 A HN 0.363 nan 8.150 nan 0.000 0.443 848 P HA -0.085 nan 4.420 nan 0.000 0.218 848 P C 1.581 178.884 177.300 0.006 0.000 1.149 848 P CA 1.396 64.438 63.100 -0.097 0.000 0.817 848 P CB -0.181 31.398 31.700 -0.201 0.000 0.785 849 V N -0.733 119.190 119.914 0.016 0.000 2.270 849 V HA -0.239 3.882 4.120 0.001 0.000 0.245 849 V C 2.644 178.779 176.094 0.069 0.000 1.043 849 V CA 1.707 64.033 62.300 0.043 0.000 1.014 849 V CB -1.478 30.366 31.823 0.036 0.000 0.645 849 V HN -0.016 nan 8.190 nan 0.000 0.447 850 Y N -0.078 120.199 120.300 -0.039 0.000 2.145 850 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 850 Y C 2.374 178.252 175.900 -0.037 0.000 1.145 850 Y CA 1.898 59.974 58.100 -0.040 0.000 1.148 850 Y CB -0.047 38.385 38.460 -0.047 0.000 0.981 850 Y HN 0.215 nan 8.280 nan 0.000 0.507 851 L N 0.479 121.836 121.223 0.224 0.000 2.046 851 L HA -0.144 4.196 4.340 0.001 0.000 0.208 851 L C 2.396 179.318 176.870 0.088 0.000 1.077 851 L CA 2.111 57.029 54.840 0.130 0.000 0.747 851 L CB -1.187 40.895 42.059 0.040 0.000 0.896 851 L HN 0.250 nan 8.230 nan 0.000 0.432 852 A N -0.648 122.224 122.820 0.086 0.000 1.972 852 A HA -0.073 4.248 4.320 0.001 0.000 0.219 852 A C 2.443 180.035 177.584 0.014 0.000 1.169 852 A CA 1.668 53.772 52.037 0.111 0.000 0.635 852 A CB -1.053 18.034 19.000 0.144 0.000 0.810 852 A HN 0.575 nan 8.150 nan 0.000 0.446 853 A N -0.515 122.293 122.820 -0.021 0.000 1.877 853 A HA -0.004 4.317 4.320 0.001 0.000 0.216 853 A C 2.227 179.751 177.584 -0.100 0.000 1.186 853 A CA 1.768 53.749 52.037 -0.094 0.000 0.620 853 A CB -0.972 17.924 19.000 -0.174 0.000 0.822 853 A HN 0.377 nan 8.150 nan 0.000 0.443 854 V N 0.238 120.124 119.914 -0.048 0.000 2.295 854 V HA -0.267 3.853 4.120 0.001 0.000 0.246 854 V C 2.582 178.657 176.094 -0.031 0.000 1.049 854 V CA 2.005 64.316 62.300 0.018 0.000 1.024 854 V CB -0.777 31.103 31.823 0.095 0.000 0.648 854 V HN 0.566 nan 8.190 nan 0.000 0.447 855 L N -0.249 120.910 121.223 -0.107 0.000 2.083 855 L HA -0.213 4.127 4.340 0.001 0.000 0.209 855 L C 2.587 179.086 176.870 -0.617 0.000 1.083 855 L CA 2.011 56.723 54.840 -0.213 0.000 0.752 855 L CB -0.554 41.479 42.059 -0.043 0.000 0.899 855 L HN 0.444 nan 8.230 nan 0.000 0.433 856 E N -0.397 119.287 120.200 -0.860 0.000 2.072 856 E HA -0.275 4.075 4.350 0.001 0.000 0.191 856 E C 2.199 178.536 176.600 -0.439 0.000 0.985 856 E CA 1.158 56.901 56.400 -1.095 0.000 0.801 856 E CB -0.132 29.175 29.700 -0.654 0.000 0.750 856 E HN 0.441 nan 8.360 nan 0.000 0.452 857 Y N 1.278 121.387 120.300 -0.319 0.000 2.145 857 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 857 Y C 1.859 177.668 175.900 -0.152 0.000 1.145 857 Y CA 1.637 59.624 58.100 -0.189 0.000 1.148 857 Y CB -0.397 37.976 38.460 -0.145 0.000 0.981 857 Y HN 0.017 nan 8.280 nan 0.000 0.507 858 L N -0.705 120.279 121.223 -0.397 0.000 2.083 858 L HA -0.233 4.107 4.340 0.001 0.000 0.209 858 L C 2.291 178.978 176.870 -0.306 0.000 1.083 858 L CA 1.831 56.433 54.840 -0.396 0.000 0.752 858 L CB -0.956 41.005 42.059 -0.163 0.000 0.899 858 L HN 0.223 nan 8.230 nan 0.000 0.433 859 T N -0.199 114.199 114.554 -0.261 0.000 2.821 859 T HA -0.100 4.250 4.350 0.001 0.000 0.267 859 T C 2.033 176.654 174.700 -0.132 0.000 1.046 859 T CA 1.192 63.210 62.100 -0.138 0.000 1.139 859 T CB -0.132 68.706 68.868 -0.050 0.000 0.871 859 T HN 0.442 nan 8.240 nan 0.000 0.454 860 A N 1.396 124.100 122.820 -0.193 0.000 1.898 860 A HA -0.090 4.230 4.320 0.001 0.000 0.216 860 A C 2.202 179.682 177.584 -0.174 0.000 1.181 860 A CA 1.842 53.795 52.037 -0.140 0.000 0.620 860 A CB -0.532 18.401 19.000 -0.111 0.000 0.819 860 A HN 0.437 nan 8.150 nan 0.000 0.442 861 E N 0.124 120.131 120.200 -0.321 0.000 2.051 861 E HA -0.148 4.203 4.350 0.001 0.000 0.192 861 E C 1.746 178.250 176.600 -0.160 0.000 0.991 861 E CA 1.474 57.699 56.400 -0.292 0.000 0.799 861 E CB -0.347 29.056 29.700 -0.494 0.000 0.748 861 E HN 0.593 nan 8.360 nan 0.000 0.449 862 I N -0.337 120.148 120.570 -0.142 0.000 2.353 862 I HA -0.172 3.999 4.170 0.001 0.000 0.248 862 I C 1.834 177.925 176.117 -0.043 0.000 1.119 862 I CA 0.728 61.983 61.300 -0.076 0.000 1.417 862 I CB 0.081 38.047 38.000 -0.058 0.000 1.078 862 I HN 0.166 nan 8.210 nan 0.000 0.421 863 L N 0.471 121.669 121.223 -0.042 0.000 2.093 863 L HA -0.190 4.150 4.340 0.001 0.000 0.208 863 L C 2.470 179.328 176.870 -0.019 0.000 1.085 863 L CA 1.098 55.930 54.840 -0.014 0.000 0.755 863 L CB -0.601 41.458 42.059 -0.001 0.000 0.904 863 L HN 0.270 nan 8.230 nan 0.000 0.435 864 E N 1.078 121.256 120.200 -0.036 0.000 2.017 864 E HA -0.214 4.137 4.350 0.001 0.000 0.193 864 E C 2.150 178.734 176.600 -0.028 0.000 0.997 864 E CA 1.608 57.990 56.400 -0.030 0.000 0.804 864 E CB -0.330 29.348 29.700 -0.037 0.000 0.757 864 E HN 0.361 nan 8.360 nan 0.000 0.448 865 L N -0.103 121.102 121.223 -0.031 0.000 2.083 865 L HA -0.100 4.241 4.340 0.001 0.000 0.209 865 L C 2.550 179.411 176.870 -0.014 0.000 1.083 865 L CA 1.098 55.924 54.840 -0.023 0.000 0.752 865 L CB -0.601 41.445 42.059 -0.022 0.000 0.899 865 L HN 0.223 nan 8.230 nan 0.000 0.433 866 A N 0.430 123.249 122.820 -0.002 0.000 1.898 866 A HA -0.060 4.260 4.320 0.001 0.000 0.216 866 A C 2.438 180.015 177.584 -0.012 0.000 1.181 866 A CA 1.479 53.532 52.037 0.027 0.000 0.620 866 A CB -1.200 17.834 19.000 0.056 0.000 0.819 866 A HN 0.412 nan 8.150 nan 0.000 0.442 867 G N 0.236 109.023 108.800 -0.021 0.000 2.440 867 G HA2 -0.299 3.662 3.960 0.001 0.000 0.218 867 G HA3 -0.299 3.662 3.960 0.001 0.000 0.218 867 G C 1.399 176.249 174.900 -0.083 0.000 1.154 867 G CA 1.186 46.258 45.100 -0.046 0.000 0.767 867 G HN 0.524 nan 8.290 nan 0.000 0.552 868 N N 1.304 119.966 118.700 -0.063 0.000 2.120 868 N HA -0.066 4.674 4.740 0.001 0.000 0.188 868 N C 2.486 177.936 175.510 -0.101 0.000 1.024 868 N CA 1.343 54.354 53.050 -0.066 0.000 0.852 868 N CB -0.641 37.821 38.487 -0.041 0.000 1.003 868 N HN 0.308 nan 8.380 nan 0.000 0.424 869 A N 0.743 123.499 122.820 -0.106 0.000 1.972 869 A HA 0.037 4.358 4.320 0.001 0.000 0.219 869 A C 2.308 179.678 177.584 -0.357 0.000 1.169 869 A CA 1.852 53.811 52.037 -0.129 0.000 0.635 869 A CB -0.664 18.322 19.000 -0.024 0.000 0.810 869 A HN 0.329 nan 8.150 nan 0.000 0.446 870 A N -0.236 122.236 122.820 -0.580 0.000 1.897 870 A HA -0.084 4.236 4.320 0.001 0.000 0.215 870 A C 2.206 179.575 177.584 -0.359 0.000 1.181 870 A CA 1.546 53.028 52.037 -0.925 0.000 0.620 870 A CB -0.457 18.164 19.000 -0.630 0.000 0.821 870 A HN 0.561 nan 8.150 nan 0.000 0.443 871 R N -0.054 120.321 120.500 -0.208 0.000 2.091 871 R HA -0.175 4.165 4.340 0.001 0.000 0.238 871 R C 1.211 177.456 176.300 -0.092 0.000 1.136 871 R CA 1.952 57.984 56.100 -0.113 0.000 0.959 871 R CB -0.375 29.880 30.300 -0.076 0.000 0.856 871 R HN 0.401 nan 8.270 nan 0.000 0.437 872 D N 0.155 120.498 120.400 -0.095 0.000 2.263 872 D HA -0.112 4.528 4.640 0.001 0.000 0.208 872 D C 0.484 176.756 176.300 -0.046 0.000 0.971 872 D CA 1.087 55.052 54.000 -0.059 0.000 0.867 872 D CB -0.211 40.562 40.800 -0.046 0.000 0.929 872 D HN 0.335 nan 8.370 nan 0.000 0.492 873 N N 0.344 119.003 118.700 -0.068 0.000 2.295 873 N HA 0.073 4.813 4.740 0.001 0.000 0.221 873 N C -0.505 174.999 175.510 -0.010 0.000 1.129 873 N CA -0.094 52.947 53.050 -0.015 0.000 0.836 873 N CB 0.229 38.743 38.487 0.045 0.000 1.040 873 N HN -0.016 nan 8.380 nan 0.000 0.494 874 K N -0.086 120.295 120.400 -0.031 0.000 3.077 874 K HA -0.215 4.106 4.320 0.001 0.000 0.264 874 K C -0.655 175.940 176.600 -0.009 0.000 1.008 874 K CA 0.804 57.080 56.287 -0.019 0.000 0.740 874 K CB -0.996 31.502 32.500 -0.005 0.000 1.273 874 K HN 0.200 nan 8.250 nan 0.000 0.477 875 K N -0.806 119.577 120.400 -0.027 0.000 2.350 875 K HA 0.350 4.671 4.320 0.001 0.000 0.241 875 K C 0.795 177.386 176.600 -0.015 0.000 0.994 875 K CA -0.699 55.591 56.287 0.006 0.000 0.839 875 K CB 1.833 34.377 32.500 0.073 0.000 1.244 875 K HN -0.104 nan 8.250 nan 0.000 0.443 876 T N 0.097 114.660 114.554 0.014 0.000 2.969 876 T HA 0.086 4.436 4.350 0.001 0.000 0.250 876 T C 0.358 175.075 174.700 0.028 0.000 1.021 876 T CA 0.268 62.373 62.100 0.008 0.000 1.003 876 T CB 0.359 69.233 68.868 0.010 0.000 1.040 876 T HN 0.290 nan 8.240 nan 0.000 0.492 877 R N 1.671 122.208 120.500 0.061 0.000 2.295 877 R HA 0.484 4.824 4.340 0.001 0.000 0.324 877 R C -0.926 175.471 176.300 0.162 0.000 0.968 877 R CA -0.486 55.661 56.100 0.080 0.000 0.837 877 R CB 0.421 30.756 30.300 0.059 0.000 1.133 877 R HN 0.224 nan 8.270 nan 0.000 0.450 878 I N 7.061 127.723 120.570 0.153 0.000 2.533 878 I HA 0.083 4.254 4.170 0.001 0.000 0.284 878 I C 0.674 176.871 176.117 0.134 0.000 1.109 878 I CA 0.172 61.639 61.300 0.279 0.000 1.412 878 I CB 0.490 38.584 38.000 0.157 0.000 1.396 878 I HN 0.554 nan 8.210 nan 0.000 0.543 879 I N 4.162 124.722 120.570 -0.017 0.000 3.023 879 I HA 0.500 4.670 4.170 0.001 0.000 0.312 879 I C -2.241 173.755 176.117 -0.202 0.000 1.056 879 I CA -2.412 58.785 61.300 -0.171 0.000 1.033 879 I CB 1.206 39.050 38.000 -0.259 0.000 1.233 879 I HN 0.222 nan 8.210 nan 0.000 0.462 880 P HA -0.218 nan 4.420 nan 0.000 0.216 880 P C 1.543 178.779 177.300 -0.107 0.000 1.157 880 P CA 1.829 64.876 63.100 -0.088 0.000 0.880 880 P CB -0.066 31.596 31.700 -0.063 0.000 0.791 881 R N -0.544 119.850 120.500 -0.176 0.000 2.117 881 R HA -0.224 4.116 4.340 0.001 0.000 0.243 881 R C 2.058 178.321 176.300 -0.062 0.000 1.143 881 R CA 1.921 57.941 56.100 -0.133 0.000 0.968 881 R CB -1.196 29.014 30.300 -0.150 0.000 0.863 881 R HN 0.348 nan 8.270 nan 0.000 0.444 882 H N -0.323 118.746 119.070 -0.002 0.000 2.389 882 H HA -0.034 4.523 4.556 0.001 0.000 0.299 882 H C 2.040 177.365 175.328 -0.005 0.000 1.081 882 H CA 1.318 57.364 56.048 -0.003 0.000 1.345 882 H CB 0.004 29.764 29.762 -0.003 0.000 1.393 882 H HN 0.154 nan 8.280 nan 0.000 0.520 883 L N 0.415 121.688 121.223 0.084 0.000 2.083 883 L HA -0.210 4.130 4.340 0.001 0.000 0.209 883 L C 2.649 179.536 176.870 0.028 0.000 1.083 883 L CA 1.250 56.117 54.840 0.045 0.000 0.752 883 L CB -0.234 41.836 42.059 0.020 0.000 0.899 883 L HN 0.290 nan 8.230 nan 0.000 0.433 884 Q N 0.452 120.264 119.800 0.019 0.000 2.083 884 Q HA -0.140 4.200 4.340 0.001 0.000 0.198 884 Q C 2.166 178.179 176.000 0.022 0.000 0.969 884 Q CA 1.461 57.271 55.803 0.012 0.000 0.838 884 Q CB -0.181 28.558 28.738 0.001 0.000 0.900 884 Q HN 0.434 nan 8.270 nan 0.000 0.436 885 L N -0.046 121.200 121.223 0.039 0.000 2.046 885 L HA -0.143 4.198 4.340 0.001 0.000 0.208 885 L C 2.448 179.335 176.870 0.029 0.000 1.077 885 L CA 1.061 55.925 54.840 0.040 0.000 0.747 885 L CB -0.773 41.326 42.059 0.067 0.000 0.896 885 L HN 0.370 nan 8.230 nan 0.000 0.432 886 A N -0.186 122.654 122.820 0.033 0.000 1.858 886 A HA -0.141 4.180 4.320 0.001 0.000 0.216 886 A C 2.282 179.869 177.584 0.005 0.000 1.190 886 A CA 1.841 53.887 52.037 0.015 0.000 0.617 886 A CB -0.827 18.182 19.000 0.015 0.000 0.827 886 A HN 0.187 nan 8.150 nan 0.000 0.443 887 V N 0.154 120.071 119.914 0.006 0.000 2.358 887 V HA -0.185 3.936 4.120 0.001 0.000 0.246 887 V C 2.571 178.667 176.094 0.002 0.000 1.047 887 V CA 1.877 64.177 62.300 -0.000 0.000 1.035 887 V CB -0.873 30.949 31.823 -0.000 0.000 0.658 887 V HN 0.400 nan 8.190 nan 0.000 0.452 888 R N 0.545 121.049 120.500 0.006 0.000 2.189 888 R HA 0.043 4.384 4.340 0.001 0.000 0.218 888 R C 1.681 177.984 176.300 0.005 0.000 1.074 888 R CA 0.511 56.615 56.100 0.006 0.000 0.991 888 R CB -0.928 29.376 30.300 0.007 0.000 0.883 888 R HN 0.501 nan 8.270 nan 0.000 0.457 889 N N 0.970 119.673 118.700 0.006 0.000 2.398 889 N HA -0.068 4.673 4.740 0.001 0.000 0.188 889 N C -0.571 174.940 175.510 0.002 0.000 1.122 889 N CA 0.309 53.361 53.050 0.005 0.000 0.866 889 N CB 0.237 38.727 38.487 0.006 0.000 0.970 889 N HN 0.219 nan 8.380 nan 0.000 0.462 890 D N 0.311 120.712 120.400 0.001 0.000 2.414 890 D HA 0.089 4.729 4.640 0.001 0.000 0.232 890 D C 0.994 177.295 176.300 0.001 0.000 1.070 890 D CA -0.364 53.635 54.000 -0.001 0.000 0.839 890 D CB 1.374 42.170 40.800 -0.006 0.000 1.079 890 D HN -0.067 nan 8.370 nan 0.000 0.521 891 E N 2.499 122.701 120.200 0.003 0.000 2.114 891 E HA -0.284 4.066 4.350 0.001 0.000 0.199 891 E C 0.934 177.538 176.600 0.006 0.000 1.008 891 E CA 1.531 57.934 56.400 0.005 0.000 0.810 891 E CB 0.332 30.036 29.700 0.006 0.000 0.739 891 E HN 0.645 nan 8.360 nan 0.000 0.456 892 E N -0.160 120.044 120.200 0.007 0.000 2.112 892 E HA -0.113 4.237 4.350 0.001 0.000 0.190 892 E C 2.348 178.951 176.600 0.004 0.000 0.979 892 E CA 0.527 56.933 56.400 0.009 0.000 0.814 892 E CB -0.000 29.710 29.700 0.017 0.000 0.762 892 E HN 0.326 nan 8.360 nan 0.000 0.460 893 L N 1.358 122.579 121.223 -0.003 0.000 2.109 893 L HA -0.150 4.190 4.340 0.001 0.000 0.207 893 L C 2.393 179.261 176.870 -0.003 0.000 1.086 893 L CA 0.830 55.664 54.840 -0.009 0.000 0.760 893 L CB -0.347 41.700 42.059 -0.019 0.000 0.910 893 L HN 0.131 nan 8.230 nan 0.000 0.437 894 N N 0.587 119.287 118.700 -0.000 0.000 2.104 894 N HA -0.258 4.483 4.740 0.001 0.000 0.190 894 N C 1.796 177.308 175.510 0.003 0.000 1.024 894 N CA 1.482 54.533 53.050 0.002 0.000 0.853 894 N CB 0.022 38.511 38.487 0.003 0.000 1.008 894 N HN -0.002 nan 8.380 nan 0.000 0.424 895 K N 0.294 120.697 120.400 0.005 0.000 2.057 895 K HA -0.010 4.310 4.320 0.001 0.000 0.206 895 K C 1.854 178.458 176.600 0.007 0.000 1.050 895 K CA 0.803 57.094 56.287 0.006 0.000 0.935 895 K CB -0.812 31.692 32.500 0.007 0.000 0.715 895 K HN 0.288 nan 8.250 nan 0.000 0.439 896 L N 0.304 121.531 121.223 0.006 0.000 2.131 896 L HA 0.074 4.414 4.340 0.001 0.000 0.210 896 L C 1.079 177.953 176.870 0.006 0.000 1.092 896 L CA 1.659 56.503 54.840 0.007 0.000 0.759 896 L CB -0.061 42.001 42.059 0.006 0.000 0.903 896 L HN 0.212 nan 8.230 nan 0.000 0.435 897 L N -0.602 120.623 121.223 0.004 0.000 2.984 897 L HA 0.302 4.642 4.340 0.001 0.000 0.246 897 L C 1.915 178.788 176.870 0.005 0.000 1.268 897 L CA 0.243 55.086 54.840 0.005 0.000 1.054 897 L CB -0.444 41.617 42.059 0.003 0.000 1.393 897 L HN 0.258 nan 8.230 nan 0.000 0.532 898 G N 0.330 109.134 108.800 0.006 0.000 2.462 898 G HA2 -0.177 3.783 3.960 0.001 0.000 0.220 898 G HA3 -0.177 3.783 3.960 0.001 0.000 0.220 898 G C 1.420 176.324 174.900 0.006 0.000 1.121 898 G CA 0.318 45.422 45.100 0.005 0.000 0.758 898 G HN 0.210 nan 8.290 nan 0.000 0.559 899 R N -0.145 120.359 120.500 0.007 0.000 2.633 899 R HA 0.352 4.693 4.340 0.001 0.000 0.348 899 R C -0.688 175.617 176.300 0.007 0.000 1.100 899 R CA -0.130 55.974 56.100 0.007 0.000 1.068 899 R CB 0.489 30.794 30.300 0.008 0.000 1.351 899 R HN 0.201 nan 8.270 nan 0.000 0.575 900 V N 0.747 120.665 119.914 0.007 0.000 2.628 900 V HA 0.388 4.508 4.120 0.001 0.000 0.306 900 V C 0.066 176.163 176.094 0.005 0.000 1.045 900 V CA -0.448 61.856 62.300 0.007 0.000 0.905 900 V CB 2.424 34.251 31.823 0.008 0.000 0.997 900 V HN 0.080 nan 8.190 nan 0.000 0.436 901 T N 5.675 120.232 114.554 0.005 0.000 2.770 901 T HA 0.579 4.930 4.350 0.001 0.000 0.283 901 T C -0.270 174.431 174.700 0.002 0.000 0.988 901 T CA -0.097 62.004 62.100 0.003 0.000 0.957 901 T CB 0.730 69.599 68.868 0.002 0.000 0.930 901 T HN 0.368 nan 8.240 nan 0.000 0.443 902 I N 3.205 123.775 120.570 -0.000 0.000 2.297 902 I HA 0.403 4.573 4.170 0.001 0.000 0.291 902 I C 0.918 177.031 176.117 -0.007 0.000 1.033 902 I CA -0.840 60.458 61.300 -0.003 0.000 1.253 902 I CB 0.862 38.860 38.000 -0.003 0.000 1.396 902 I HN 0.663 nan 8.210 nan 0.000 0.476 903 A N 6.092 128.908 122.820 -0.007 0.000 2.511 903 A HA 0.111 4.432 4.320 0.001 0.000 0.242 903 A C 0.872 178.446 177.584 -0.017 0.000 1.069 903 A CA 0.096 52.127 52.037 -0.010 0.000 0.763 903 A CB 0.209 19.204 19.000 -0.008 0.000 1.001 903 A HN 0.820 nan 8.150 nan 0.000 0.498 904 Q N 0.014 119.803 119.800 -0.018 0.000 2.494 904 Q HA -0.196 4.145 4.340 0.001 0.000 0.266 904 Q C 0.972 176.951 176.000 -0.035 0.000 1.053 904 Q CA 1.364 57.151 55.803 -0.027 0.000 1.029 904 Q CB -2.051 26.668 28.738 -0.032 0.000 1.423 904 Q HN 1.266 nan 8.270 nan 0.000 0.516 905 G N -0.929 107.856 108.800 -0.025 0.000 2.796 905 G HA2 0.375 4.336 3.960 0.001 0.000 0.210 905 G HA3 0.375 4.336 3.960 0.001 0.000 0.210 905 G C 0.904 175.793 174.900 -0.018 0.000 1.146 905 G CA 1.008 46.093 45.100 -0.025 0.000 0.779 905 G HN 0.901 nan 8.290 nan 0.000 0.535 906 G N -0.778 108.014 108.800 -0.014 0.000 2.601 906 G HA2 0.080 4.041 3.960 0.001 0.000 0.261 906 G HA3 0.080 4.041 3.960 0.001 0.000 0.261 906 G C 0.139 175.037 174.900 -0.004 0.000 1.289 906 G CA 0.866 45.961 45.100 -0.009 0.000 0.920 906 G HN 1.539 nan 8.290 nan 0.000 0.571 907 V N -2.870 117.044 119.914 -0.000 0.000 3.158 907 V HA 0.851 4.972 4.120 0.001 0.000 0.311 907 V C 0.612 176.709 176.094 0.005 0.000 1.181 907 V CA -1.277 61.024 62.300 0.002 0.000 1.054 907 V CB 1.680 33.504 31.823 0.002 0.000 1.085 907 V HN 1.078 nan 8.190 nan 0.000 0.446 908 L N 1.416 122.642 121.223 0.006 0.000 2.371 908 L HA 0.469 4.809 4.340 0.001 0.000 0.272 908 L C -2.139 174.735 176.870 0.007 0.000 1.124 908 L CA -1.393 53.452 54.840 0.008 0.000 0.816 908 L CB 0.798 42.862 42.059 0.008 0.000 1.129 908 L HN 0.512 nan 8.230 nan 0.000 0.448 909 P HA 0.097 nan 4.420 nan 0.000 0.267 909 P C -1.041 176.262 177.300 0.005 0.000 1.209 909 P CA 0.259 63.362 63.100 0.006 0.000 0.763 909 P CB 0.378 32.082 31.700 0.007 0.000 0.816 910 N N 3.045 121.747 118.700 0.004 0.000 2.839 910 N HA 0.272 5.012 4.740 0.001 0.000 0.258 910 N C -1.868 173.644 175.510 0.003 0.000 1.150 910 N CA -0.277 52.776 53.050 0.004 0.000 0.957 910 N CB 0.612 39.102 38.487 0.004 0.000 1.560 910 N HN 0.110 nan 8.380 nan 0.000 0.588 911 I N 2.238 122.810 120.570 0.003 0.000 2.406 911 I HA 0.339 4.509 4.170 0.001 0.000 0.290 911 I C 0.016 176.134 176.117 0.002 0.000 0.999 911 I CA -0.969 60.333 61.300 0.002 0.000 1.124 911 I CB 1.799 39.800 38.000 0.002 0.000 1.289 911 I HN 0.314 nan 8.210 nan 0.000 0.441 912 Q N 3.479 123.280 119.800 0.002 0.000 2.361 912 Q HA 0.120 4.461 4.340 0.001 0.000 0.276 912 Q C 1.130 177.131 176.000 0.002 0.000 1.022 912 Q CA 0.154 55.959 55.803 0.002 0.000 0.898 912 Q CB 1.017 29.756 28.738 0.002 0.000 1.246 912 Q HN 0.692 nan 8.270 nan 0.000 0.410 913 S N 1.630 117.331 115.700 0.002 0.000 2.368 913 S HA -0.186 4.284 4.470 0.001 0.000 0.226 913 S C 1.869 176.470 174.600 0.001 0.000 1.044 913 S CA 1.789 59.990 58.200 0.002 0.000 1.062 913 S CB -0.466 62.735 63.200 0.001 0.000 0.931 913 S HN 0.685 nan 8.310 nan 0.000 0.440 914 V N 0.595 120.509 119.914 0.001 0.000 2.794 914 V HA -0.106 4.015 4.120 0.001 0.000 0.260 914 V C 1.680 177.774 176.094 0.001 0.000 1.103 914 V CA 1.576 63.877 62.300 0.001 0.000 1.125 914 V CB -1.074 30.750 31.823 0.001 0.000 0.702 914 V HN 0.469 nan 8.190 nan 0.000 0.494 915 L N -0.512 120.712 121.223 0.001 0.000 2.313 915 L HA 0.220 4.560 4.340 0.001 0.000 0.214 915 L C 1.244 178.115 176.870 0.001 0.000 1.119 915 L CA 0.285 55.126 54.840 0.001 0.000 0.809 915 L CB -0.292 41.768 42.059 0.001 0.000 0.933 915 L HN 0.289 nan 8.230 nan 0.000 0.449 916 L N 1.144 122.368 121.223 0.001 0.000 2.439 916 L HA 0.169 4.509 4.340 0.001 0.000 0.269 916 L C -1.323 175.547 176.870 0.001 0.000 1.179 916 L CA -1.515 53.326 54.840 0.001 0.000 0.828 916 L CB -0.246 41.813 42.059 0.001 0.000 1.106 916 L HN 0.003 nan 8.230 nan 0.000 0.467 917 P HA 0.000 nan 4.420 nan 0.000 0.216 917 P CA 0.000 63.101 63.100 0.001 0.000 0.800 917 P CB 0.000 31.701 31.700 0.001 0.000 0.726