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 1p3l_1_C DATA FIRST_RESID 815 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPKKT 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 0.000 176.610 176.600 0.017 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 -0.796 113.770 114.554 0.019 0.000 2.898 816 T HA 0.206 4.556 4.350 -0.000 0.000 0.301 816 T C 1.114 175.832 174.700 0.030 0.000 1.049 816 T CA -0.498 61.616 62.100 0.024 0.000 1.095 816 T CB 0.955 69.837 68.868 0.023 0.000 0.976 816 T HN 0.560 nan 8.240 nan 0.000 0.539 817 R N 1.188 121.711 120.500 0.038 0.000 2.193 817 R HA -0.053 4.287 4.340 -0.000 0.000 0.229 817 R C 2.659 178.985 176.300 0.043 0.000 1.110 817 R CA 1.073 57.199 56.100 0.044 0.000 0.988 817 R CB -0.485 29.852 30.300 0.061 0.000 0.871 817 R HN 0.631 nan 8.270 nan 0.000 0.458 818 S N 0.698 116.425 115.700 0.045 0.000 2.368 818 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 818 S C 2.139 176.762 174.600 0.038 0.000 1.029 818 S CA 1.679 59.908 58.200 0.049 0.000 0.988 818 S CB -0.057 63.176 63.200 0.054 0.000 0.838 818 S HN 0.503 nan 8.310 nan 0.000 0.462 819 S N 2.108 117.827 115.700 0.030 0.000 2.368 819 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 819 S C 1.776 176.388 174.600 0.019 0.000 1.029 819 S CA 0.556 58.770 58.200 0.023 0.000 0.988 819 S CB -0.431 62.781 63.200 0.019 0.000 0.838 819 S HN 0.400 nan 8.310 nan 0.000 0.462 820 R N 1.721 122.233 120.500 0.020 0.000 2.117 820 R HA 0.024 4.364 4.340 -0.000 0.000 0.243 820 R C 2.417 178.725 176.300 0.013 0.000 1.143 820 R CA 1.411 57.521 56.100 0.016 0.000 0.968 820 R CB -0.636 29.676 30.300 0.020 0.000 0.863 820 R HN 0.596 nan 8.270 nan 0.000 0.444 821 A N -0.016 122.814 122.820 0.016 0.000 2.218 821 A HA 0.228 4.548 4.320 -0.000 0.000 0.209 821 A C 1.250 178.835 177.584 0.002 0.000 1.168 821 A CA 0.610 52.651 52.037 0.007 0.000 0.804 821 A CB 0.062 19.068 19.000 0.011 0.000 0.834 821 A HN 0.426 nan 8.150 nan 0.000 0.482 822 G N -0.700 108.107 108.800 0.010 0.000 2.256 822 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.272 822 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.272 822 G C -0.187 174.723 174.900 0.017 0.000 1.076 822 G CA 0.524 45.630 45.100 0.009 0.000 0.882 822 G HN 0.472 nan 8.290 nan 0.000 0.497 823 L N -1.292 119.952 121.223 0.035 0.000 2.323 823 L HA 0.536 4.876 4.340 -0.000 0.000 0.265 823 L C 1.107 178.031 176.870 0.091 0.000 1.012 823 L CA -1.301 53.575 54.840 0.060 0.000 0.820 823 L CB 1.609 43.710 42.059 0.071 0.000 1.334 823 L HN -0.002 nan 8.230 nan 0.000 0.427 824 Q N 0.462 120.348 119.800 0.144 0.000 2.304 824 Q HA 0.207 4.547 4.340 -0.000 0.000 0.204 824 Q C -0.022 176.108 176.000 0.216 0.000 0.936 824 Q CA 0.623 56.526 55.803 0.166 0.000 0.878 824 Q CB 0.199 29.054 28.738 0.195 0.000 0.983 824 Q HN 0.328 nan 8.270 nan 0.000 0.516 825 F N 3.591 123.550 119.950 0.015 0.000 2.553 825 F HA 0.091 4.618 4.527 -0.000 0.000 0.356 825 F C -1.598 174.215 175.800 0.021 0.000 1.142 825 F CA -2.199 55.812 58.000 0.018 0.000 1.322 825 F CB 0.124 39.137 39.000 0.021 0.000 1.126 825 F HN -0.054 nan 8.300 nan 0.000 0.599 826 P HA 0.052 nan 4.420 nan 0.000 0.271 826 P C 0.638 177.988 177.300 0.083 0.000 1.380 826 P CA 0.183 63.307 63.100 0.041 0.000 0.992 826 P CB 0.724 32.412 31.700 -0.020 0.000 1.230 827 V N 4.135 124.104 119.914 0.091 0.000 2.392 827 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 827 V C 2.707 178.870 176.094 0.114 0.000 1.059 827 V CA 2.712 65.070 62.300 0.098 0.000 1.051 827 V CB -1.439 30.434 31.823 0.083 0.000 0.658 827 V HN 0.584 nan 8.190 nan 0.000 0.455 828 G N -0.260 108.596 108.800 0.094 0.000 2.418 828 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 828 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 828 G C 1.684 176.641 174.900 0.095 0.000 1.158 828 G CA 0.984 46.142 45.100 0.096 0.000 0.771 828 G HN 0.454 nan 8.290 nan 0.000 0.545 829 R N -0.162 120.380 120.500 0.069 0.000 2.073 829 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 829 R C 2.623 178.976 176.300 0.089 0.000 1.134 829 R CA 1.391 57.526 56.100 0.058 0.000 0.952 829 R CB -0.620 29.696 30.300 0.026 0.000 0.850 829 R HN 0.194 nan 8.270 nan 0.000 0.433 830 V N 0.480 120.456 119.914 0.104 0.000 2.407 830 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 830 V C 2.304 178.485 176.094 0.146 0.000 1.055 830 V CA 2.101 64.468 62.300 0.112 0.000 1.049 830 V CB -0.779 31.109 31.823 0.108 0.000 0.662 830 V HN 0.494 nan 8.190 nan 0.000 0.455 831 H N 0.637 119.737 119.070 0.050 0.000 2.353 831 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 831 H C 2.462 177.822 175.328 0.052 0.000 1.090 831 H CA 2.224 58.300 56.048 0.047 0.000 1.327 831 H CB -0.087 29.699 29.762 0.041 0.000 1.383 831 H HN 0.308 nan 8.280 nan 0.000 0.508 832 R N -0.027 120.581 120.500 0.181 0.000 2.066 832 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 832 R C 2.613 178.982 176.300 0.115 0.000 1.131 832 R CA 1.180 57.331 56.100 0.085 0.000 0.955 832 R CB -0.212 30.113 30.300 0.042 0.000 0.851 832 R HN 0.297 nan 8.270 nan 0.000 0.432 833 L N 0.805 122.103 121.223 0.124 0.000 2.131 833 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 833 L C 2.440 179.438 176.870 0.213 0.000 1.092 833 L CA 0.966 55.890 54.840 0.140 0.000 0.759 833 L CB -0.315 41.816 42.059 0.120 0.000 0.903 833 L HN 0.303 nan 8.230 nan 0.000 0.435 834 L N -0.669 120.676 121.223 0.204 0.000 2.017 834 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 834 L C 2.875 179.938 176.870 0.320 0.000 1.073 834 L CA 1.380 56.370 54.840 0.249 0.000 0.745 834 L CB -0.397 41.749 42.059 0.146 0.000 0.894 834 L HN 0.231 nan 8.230 nan 0.000 0.432 835 R N 0.385 121.019 120.500 0.222 0.000 2.081 835 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 835 R C 2.204 178.560 176.300 0.093 0.000 1.131 835 R CA 1.603 57.792 56.100 0.148 0.000 0.960 835 R CB -0.286 30.067 30.300 0.090 0.000 0.856 835 R HN 0.384 nan 8.270 nan 0.000 0.436 836 K N 0.231 120.682 120.400 0.084 0.000 2.486 836 K HA 0.002 4.322 4.320 -0.000 0.000 0.194 836 K C 1.501 178.094 176.600 -0.013 0.000 1.033 836 K CA 1.314 57.621 56.287 0.033 0.000 1.004 836 K CB 0.312 32.833 32.500 0.035 0.000 0.798 836 K HN 0.157 nan 8.250 nan 0.000 0.495 837 G N 1.019 109.818 108.800 -0.002 0.000 2.985 837 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.209 837 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.209 837 G C -0.427 174.065 174.900 -0.680 0.000 1.165 837 G CA -0.350 44.563 45.100 -0.311 0.000 0.776 837 G HN 0.477 nan 8.290 nan 0.000 0.541 838 N N -1.217 117.296 118.700 -0.312 0.000 2.671 838 N HA -0.199 4.541 4.740 -0.000 0.000 0.261 838 N C 0.149 175.475 175.510 -0.307 0.000 1.053 838 N CA 0.458 53.368 53.050 -0.233 0.000 0.732 838 N CB -1.376 36.995 38.487 -0.193 0.000 0.887 838 N HN 0.554 nan 8.380 nan 0.000 0.546 839 Y N -1.192 119.118 120.300 0.017 0.000 2.509 839 Y HA 0.514 5.064 4.550 -0.000 0.000 0.270 839 Y C 1.365 177.270 175.900 0.009 0.000 1.103 839 Y CA 0.662 58.769 58.100 0.012 0.000 1.278 839 Y CB 0.623 39.090 38.460 0.013 0.000 1.087 839 Y HN 0.418 nan 8.280 nan 0.000 0.542 840 A N -0.794 122.111 122.820 0.142 0.000 2.566 840 A HA 0.409 4.729 4.320 -0.000 0.000 0.290 840 A C 0.168 177.789 177.584 0.061 0.000 1.071 840 A CA -0.634 51.453 52.037 0.084 0.000 0.658 840 A CB 0.647 19.695 19.000 0.081 0.000 1.285 840 A HN -0.074 nan 8.150 nan 0.000 0.427 841 E N 0.135 120.361 120.200 0.043 0.000 2.072 841 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 841 E C 0.317 176.945 176.600 0.046 0.000 0.985 841 E CA 1.211 57.631 56.400 0.035 0.000 0.801 841 E CB -0.003 29.712 29.700 0.024 0.000 0.750 841 E HN 0.517 nan 8.360 nan 0.000 0.452 842 R N -0.613 119.918 120.500 0.052 0.000 2.854 842 R HA 0.583 4.923 4.340 -0.000 0.000 0.271 842 R C -0.973 175.372 176.300 0.074 0.000 0.996 842 R CA -0.620 55.517 56.100 0.061 0.000 0.961 842 R CB 2.526 32.854 30.300 0.046 0.000 1.182 842 R HN -0.220 nan 8.270 nan 0.000 0.479 843 V N 1.634 121.609 119.914 0.101 0.000 2.447 843 V HA 0.391 4.511 4.120 -0.000 0.000 0.292 843 V C 0.369 176.503 176.094 0.066 0.000 1.021 843 V CA -0.861 61.492 62.300 0.089 0.000 0.850 843 V CB 1.690 33.604 31.823 0.152 0.000 1.005 843 V HN 0.968 nan 8.190 nan 0.000 0.426 844 G N 3.001 111.802 108.800 0.002 0.000 2.630 844 G HA2 0.350 4.310 3.960 -0.000 0.000 0.236 844 G HA3 0.350 4.310 3.960 -0.000 0.000 0.236 844 G C 1.123 175.977 174.900 -0.075 0.000 1.248 844 G CA 0.286 45.380 45.100 -0.010 0.000 0.844 844 G HN 1.057 nan 8.290 nan 0.000 0.588 845 A N 0.740 123.546 122.820 -0.023 0.000 2.015 845 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 845 A C 2.493 180.032 177.584 -0.074 0.000 1.163 845 A CA 2.040 54.054 52.037 -0.037 0.000 0.646 845 A CB -0.491 18.537 19.000 0.045 0.000 0.806 845 A HN 0.975 nan 8.150 nan 0.000 0.448 846 G N -0.671 108.104 108.800 -0.042 0.000 2.408 846 G HA2 0.145 4.105 3.960 -0.000 0.000 0.215 846 G HA3 0.145 4.105 3.960 -0.000 0.000 0.215 846 G C 1.713 176.608 174.900 -0.010 0.000 1.156 846 G CA 1.076 46.173 45.100 -0.004 0.000 0.793 846 G HN 0.702 nan 8.290 nan 0.000 0.535 847 A N 2.149 124.926 122.820 -0.072 0.000 1.894 847 A HA -0.141 4.178 4.320 -0.000 0.000 0.220 847 A C 1.017 178.559 177.584 -0.070 0.000 1.237 847 A CA 2.483 54.465 52.037 -0.092 0.000 0.660 847 A CB -1.450 17.471 19.000 -0.131 0.000 0.835 847 A HN 0.440 nan 8.150 nan 0.000 0.461 848 P HA -0.029 nan 4.420 nan 0.000 0.221 848 P C 1.559 178.863 177.300 0.007 0.000 1.150 848 P CA 1.269 64.317 63.100 -0.086 0.000 0.800 848 P CB -0.151 31.437 31.700 -0.187 0.000 0.787 849 V N -0.737 119.185 119.914 0.014 0.000 2.323 849 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 849 V C 2.596 178.733 176.094 0.071 0.000 1.041 849 V CA 1.599 63.924 62.300 0.041 0.000 1.025 849 V CB -1.429 30.411 31.823 0.029 0.000 0.656 849 V HN -0.021 nan 8.190 nan 0.000 0.451 850 Y N -0.028 120.247 120.300 -0.042 0.000 2.097 850 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 850 Y C 2.395 178.270 175.900 -0.040 0.000 1.152 850 Y CA 2.020 60.093 58.100 -0.044 0.000 1.136 850 Y CB -0.087 38.342 38.460 -0.051 0.000 0.975 850 Y HN 0.219 nan 8.280 nan 0.000 0.498 851 L N 0.450 121.811 121.223 0.230 0.000 2.042 851 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 851 L C 2.398 179.323 176.870 0.091 0.000 1.076 851 L CA 2.155 57.073 54.840 0.130 0.000 0.749 851 L CB -1.247 40.836 42.059 0.040 0.000 0.893 851 L HN 0.260 nan 8.230 nan 0.000 0.432 852 A N -0.654 122.220 122.820 0.091 0.000 1.933 852 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 852 A C 2.452 180.041 177.584 0.008 0.000 1.175 852 A CA 1.729 53.833 52.037 0.113 0.000 0.628 852 A CB -1.106 17.987 19.000 0.155 0.000 0.814 852 A HN 0.580 nan 8.150 nan 0.000 0.444 853 A N -0.503 122.306 122.820 -0.018 0.000 1.877 853 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 853 A C 2.222 179.750 177.584 -0.093 0.000 1.186 853 A CA 1.856 53.841 52.037 -0.087 0.000 0.620 853 A CB -1.037 17.863 19.000 -0.167 0.000 0.822 853 A HN 0.409 nan 8.150 nan 0.000 0.443 854 V N 0.138 120.030 119.914 -0.037 0.000 2.407 854 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 854 V C 2.562 178.644 176.094 -0.019 0.000 1.055 854 V CA 1.967 64.285 62.300 0.030 0.000 1.049 854 V CB -0.733 31.156 31.823 0.110 0.000 0.662 854 V HN 0.557 nan 8.190 nan 0.000 0.455 855 L N -0.342 120.809 121.223 -0.120 0.000 2.056 855 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 855 L C 2.571 179.037 176.870 -0.672 0.000 1.078 855 L CA 1.910 56.597 54.840 -0.256 0.000 0.749 855 L CB -0.587 41.407 42.059 -0.108 0.000 0.901 855 L HN 0.387 nan 8.230 nan 0.000 0.433 856 E N -0.331 119.302 120.200 -0.944 0.000 2.110 856 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 856 E C 2.179 178.542 176.600 -0.397 0.000 0.988 856 E CA 1.316 57.096 56.400 -1.033 0.000 0.804 856 E CB -0.116 29.237 29.700 -0.579 0.000 0.745 856 E HN 0.463 nan 8.360 nan 0.000 0.458 857 Y N 1.118 121.232 120.300 -0.309 0.000 2.163 857 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 857 Y C 1.850 177.664 175.900 -0.144 0.000 1.136 857 Y CA 1.639 59.631 58.100 -0.181 0.000 1.147 857 Y CB -0.364 38.013 38.460 -0.140 0.000 0.987 857 Y HN 0.002 nan 8.280 nan 0.000 0.509 858 L N -0.167 120.826 121.223 -0.383 0.000 2.046 858 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 858 L C 2.716 179.412 176.870 -0.289 0.000 1.077 858 L CA 2.027 56.638 54.840 -0.382 0.000 0.747 858 L CB -1.214 40.754 42.059 -0.152 0.000 0.896 858 L HN 0.403 nan 8.230 nan 0.000 0.432 859 T N -1.669 112.745 114.554 -0.233 0.000 2.962 859 T HA -0.047 4.303 4.350 -0.000 0.000 0.270 859 T C 1.841 176.468 174.700 -0.121 0.000 1.088 859 T CA 0.950 62.979 62.100 -0.118 0.000 1.127 859 T CB -0.033 68.843 68.868 0.013 0.000 0.883 859 T HN 0.315 nan 8.240 nan 0.000 0.493 860 A N 1.192 123.899 122.820 -0.189 0.000 1.897 860 A HA 0.053 4.372 4.320 -0.000 0.000 0.215 860 A C 2.256 179.740 177.584 -0.167 0.000 1.181 860 A CA 1.802 53.755 52.037 -0.139 0.000 0.620 860 A CB -0.840 18.087 19.000 -0.120 0.000 0.821 860 A HN 0.583 nan 8.150 nan 0.000 0.443 861 E N 0.262 120.283 120.200 -0.298 0.000 2.031 861 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 861 E C 1.753 178.262 176.600 -0.151 0.000 0.994 861 E CA 1.575 57.814 56.400 -0.270 0.000 0.800 861 E CB -0.399 29.037 29.700 -0.441 0.000 0.752 861 E HN 0.557 nan 8.360 nan 0.000 0.447 862 I N -0.190 120.298 120.570 -0.136 0.000 2.315 862 I HA -0.221 3.948 4.170 -0.000 0.000 0.248 862 I C 1.957 178.048 176.117 -0.043 0.000 1.117 862 I CA 0.865 62.121 61.300 -0.072 0.000 1.404 862 I CB 0.050 38.018 38.000 -0.053 0.000 1.071 862 I HN 0.193 nan 8.210 nan 0.000 0.419 863 L N 0.275 121.473 121.223 -0.043 0.000 2.156 863 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 863 L C 2.426 179.282 176.870 -0.023 0.000 1.095 863 L CA 1.008 55.837 54.840 -0.018 0.000 0.770 863 L CB -0.527 41.529 42.059 -0.005 0.000 0.914 863 L HN 0.263 nan 8.230 nan 0.000 0.439 864 E N 1.076 121.252 120.200 -0.039 0.000 2.031 864 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 864 E C 2.163 178.745 176.600 -0.029 0.000 0.994 864 E CA 1.565 57.944 56.400 -0.034 0.000 0.800 864 E CB -0.309 29.366 29.700 -0.042 0.000 0.752 864 E HN 0.354 nan 8.360 nan 0.000 0.447 865 L N -0.026 121.178 121.223 -0.031 0.000 2.083 865 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 865 L C 2.574 179.438 176.870 -0.010 0.000 1.083 865 L CA 1.150 55.977 54.840 -0.021 0.000 0.752 865 L CB -0.594 41.453 42.059 -0.021 0.000 0.899 865 L HN 0.256 nan 8.230 nan 0.000 0.433 866 A N 0.273 123.092 122.820 -0.001 0.000 1.929 866 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 866 A C 2.417 179.992 177.584 -0.015 0.000 1.176 866 A CA 1.454 53.506 52.037 0.026 0.000 0.628 866 A CB -1.159 17.871 19.000 0.049 0.000 0.816 866 A HN 0.419 nan 8.150 nan 0.000 0.444 867 G N 0.136 108.919 108.800 -0.029 0.000 2.442 867 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 867 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 867 G C 1.369 176.219 174.900 -0.083 0.000 1.141 867 G CA 1.156 46.222 45.100 -0.058 0.000 0.763 867 G HN 0.520 nan 8.290 nan 0.000 0.554 868 N N 1.140 119.805 118.700 -0.058 0.000 2.188 868 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 868 N C 2.413 177.878 175.510 -0.075 0.000 1.018 868 N CA 1.208 54.225 53.050 -0.055 0.000 0.858 868 N CB -0.453 38.015 38.487 -0.033 0.000 0.989 868 N HN 0.316 nan 8.380 nan 0.000 0.426 869 A N 0.638 123.414 122.820 -0.074 0.000 1.968 869 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 869 A C 2.301 179.747 177.584 -0.230 0.000 1.169 869 A CA 1.591 53.588 52.037 -0.066 0.000 0.638 869 A CB -0.676 18.342 19.000 0.031 0.000 0.812 869 A HN 0.288 nan 8.150 nan 0.000 0.446 870 A N -0.007 122.533 122.820 -0.466 0.000 1.902 870 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 870 A C 2.232 179.615 177.584 -0.336 0.000 1.181 870 A CA 1.732 53.272 52.037 -0.828 0.000 0.623 870 A CB -0.504 18.104 19.000 -0.653 0.000 0.818 870 A HN 0.557 nan 8.150 nan 0.000 0.443 871 R N -0.168 120.216 120.500 -0.194 0.000 2.091 871 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 871 R C 1.099 177.353 176.300 -0.076 0.000 1.136 871 R CA 1.900 57.936 56.100 -0.106 0.000 0.959 871 R CB -0.365 29.892 30.300 -0.073 0.000 0.856 871 R HN 0.431 nan 8.270 nan 0.000 0.437 872 D N 0.098 120.457 120.400 -0.069 0.000 2.310 872 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 872 D C 0.466 176.753 176.300 -0.022 0.000 0.965 872 D CA 0.818 54.797 54.000 -0.035 0.000 0.879 872 D CB -0.125 40.663 40.800 -0.021 0.000 0.921 872 D HN 0.287 nan 8.370 nan 0.000 0.510 873 N N 0.615 119.294 118.700 -0.034 0.000 2.273 873 N HA 0.038 4.778 4.740 -0.000 0.000 0.231 873 N C -0.296 175.216 175.510 0.003 0.000 1.134 873 N CA -0.047 53.009 53.050 0.010 0.000 0.856 873 N CB 0.660 39.197 38.487 0.082 0.000 1.068 873 N HN 0.123 nan 8.380 nan 0.000 0.510 874 K N 0.537 120.924 120.400 -0.022 0.000 3.035 874 K HA -0.176 4.144 4.320 -0.000 0.000 0.262 874 K C -0.592 176.000 176.600 -0.014 0.000 1.024 874 K CA 0.904 57.181 56.287 -0.017 0.000 0.748 874 K CB -0.806 31.693 32.500 -0.002 0.000 1.247 874 K HN 0.182 nan 8.250 nan 0.000 0.482 875 K N -0.666 119.710 120.400 -0.041 0.000 2.318 875 K HA 0.272 4.592 4.320 -0.000 0.000 0.249 875 K C 0.725 177.292 176.600 -0.054 0.000 0.942 875 K CA -0.701 55.572 56.287 -0.023 0.000 0.808 875 K CB 1.890 34.406 32.500 0.027 0.000 1.189 875 K HN -0.137 nan 8.250 nan 0.000 0.428 876 T N 0.448 114.991 114.554 -0.018 0.000 3.037 876 T HA 0.043 4.393 4.350 -0.000 0.000 0.252 876 T C 0.423 175.120 174.700 -0.005 0.000 1.073 876 T CA 0.573 62.661 62.100 -0.019 0.000 1.091 876 T CB 0.197 69.062 68.868 -0.006 0.000 0.935 876 T HN 0.312 nan 8.240 nan 0.000 0.488 877 R N 1.400 121.917 120.500 0.027 0.000 2.338 877 R HA 0.471 4.811 4.340 -0.000 0.000 0.317 877 R C -0.866 175.514 176.300 0.133 0.000 0.968 877 R CA -0.507 55.628 56.100 0.058 0.000 0.849 877 R CB 0.508 30.843 30.300 0.058 0.000 1.128 877 R HN 0.228 nan 8.270 nan 0.000 0.448 878 I N 6.679 127.326 120.570 0.128 0.000 2.588 878 I HA 0.097 4.266 4.170 -0.000 0.000 0.283 878 I C 0.630 176.883 176.117 0.225 0.000 1.119 878 I CA 0.129 61.597 61.300 0.279 0.000 1.419 878 I CB 0.639 38.725 38.000 0.143 0.000 1.394 878 I HN 0.564 nan 8.210 nan 0.000 0.562 879 I N 3.804 124.487 120.570 0.187 0.000 3.067 879 I HA 0.494 4.663 4.170 -0.000 0.000 0.312 879 I C -2.297 173.738 176.117 -0.137 0.000 1.073 879 I CA -2.377 58.873 61.300 -0.085 0.000 1.016 879 I CB 1.365 39.244 38.000 -0.202 0.000 1.227 879 I HN 0.227 nan 8.210 nan 0.000 0.456 880 P HA -0.211 nan 4.420 nan 0.000 0.217 880 P C 1.477 178.716 177.300 -0.101 0.000 1.151 880 P CA 1.818 64.875 63.100 -0.072 0.000 0.849 880 P CB -0.059 31.607 31.700 -0.056 0.000 0.787 881 R N -0.647 119.739 120.500 -0.189 0.000 2.096 881 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 881 R C 1.950 178.171 176.300 -0.131 0.000 1.127 881 R CA 1.767 57.763 56.100 -0.175 0.000 0.968 881 R CB -1.351 28.822 30.300 -0.212 0.000 0.861 881 R HN 0.303 nan 8.270 nan 0.000 0.440 882 H N -0.123 118.946 119.070 -0.002 0.000 2.423 882 H HA 0.011 4.566 4.556 -0.000 0.000 0.297 882 H C 1.926 177.252 175.328 -0.005 0.000 1.075 882 H CA 1.427 57.473 56.048 -0.003 0.000 1.342 882 H CB 0.047 29.808 29.762 -0.003 0.000 1.395 882 H HN 0.117 nan 8.280 nan 0.000 0.530 883 L N 0.324 121.594 121.223 0.079 0.000 2.056 883 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 883 L C 2.670 179.555 176.870 0.024 0.000 1.078 883 L CA 1.278 56.144 54.840 0.044 0.000 0.749 883 L CB -0.285 41.788 42.059 0.023 0.000 0.901 883 L HN 0.278 nan 8.230 nan 0.000 0.433 884 Q N 0.662 120.468 119.800 0.009 0.000 2.050 884 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 884 Q C 2.178 178.186 176.000 0.013 0.000 0.980 884 Q CA 1.719 57.524 55.803 0.004 0.000 0.840 884 Q CB -0.350 28.382 28.738 -0.009 0.000 0.898 884 Q HN 0.426 nan 8.270 nan 0.000 0.424 885 L N -0.010 121.229 121.223 0.025 0.000 2.042 885 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 885 L C 2.472 179.358 176.870 0.027 0.000 1.076 885 L CA 1.202 56.061 54.840 0.032 0.000 0.749 885 L CB -0.753 41.341 42.059 0.058 0.000 0.893 885 L HN 0.398 nan 8.230 nan 0.000 0.432 886 A N -0.800 122.039 122.820 0.032 0.000 1.930 886 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 886 A C 2.316 179.904 177.584 0.006 0.000 1.175 886 A CA 1.473 53.520 52.037 0.017 0.000 0.627 886 A CB -0.598 18.412 19.000 0.017 0.000 0.815 886 A HN 0.193 nan 8.150 nan 0.000 0.443 887 V N 0.045 119.963 119.914 0.006 0.000 2.283 887 V HA -0.151 3.969 4.120 -0.000 0.000 0.243 887 V C 2.612 178.707 176.094 0.002 0.000 1.039 887 V CA 1.748 64.048 62.300 0.001 0.000 1.016 887 V CB -0.660 31.163 31.823 0.001 0.000 0.650 887 V HN 0.423 nan 8.190 nan 0.000 0.449 888 R N 0.557 121.060 120.500 0.005 0.000 2.189 888 R HA -0.002 4.338 4.340 -0.000 0.000 0.223 888 R C 1.692 177.994 176.300 0.005 0.000 1.092 888 R CA 0.648 56.751 56.100 0.005 0.000 0.989 888 R CB -1.012 29.291 30.300 0.005 0.000 0.876 888 R HN 0.479 nan 8.270 nan 0.000 0.457 889 N N 1.023 119.727 118.700 0.006 0.000 2.412 889 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 889 N C -0.551 174.961 175.510 0.003 0.000 1.101 889 N CA 0.355 53.408 53.050 0.005 0.000 0.881 889 N CB 0.153 38.644 38.487 0.007 0.000 0.969 889 N HN 0.195 nan 8.380 nan 0.000 0.459 890 D N 0.117 120.518 120.400 0.001 0.000 2.381 890 D HA 0.140 4.780 4.640 -0.000 0.000 0.235 890 D C 0.849 177.150 176.300 0.002 0.000 1.068 890 D CA -0.331 53.669 54.000 -0.000 0.000 0.832 890 D CB 1.339 42.135 40.800 -0.005 0.000 1.101 890 D HN -0.095 nan 8.370 nan 0.000 0.515 891 E N 2.086 122.289 120.200 0.004 0.000 2.065 891 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 891 E C 1.123 177.727 176.600 0.006 0.000 1.016 891 E CA 1.561 57.965 56.400 0.005 0.000 0.818 891 E CB 0.259 29.963 29.700 0.006 0.000 0.749 891 E HN 0.647 nan 8.360 nan 0.000 0.453 892 E N 0.149 120.354 120.200 0.008 0.000 2.072 892 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 892 E C 2.331 178.935 176.600 0.007 0.000 0.982 892 E CA 0.609 57.016 56.400 0.011 0.000 0.803 892 E CB -0.054 29.658 29.700 0.019 0.000 0.755 892 E HN 0.279 nan 8.360 nan 0.000 0.453 893 L N 1.256 122.479 121.223 0.000 0.000 2.093 893 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 893 L C 2.419 179.288 176.870 -0.001 0.000 1.085 893 L CA 0.918 55.754 54.840 -0.006 0.000 0.755 893 L CB -0.339 41.711 42.059 -0.016 0.000 0.904 893 L HN 0.145 nan 8.230 nan 0.000 0.435 894 N N 0.569 119.270 118.700 0.001 0.000 2.104 894 N HA -0.264 4.476 4.740 -0.000 0.000 0.190 894 N C 1.807 177.319 175.510 0.004 0.000 1.024 894 N CA 1.572 54.624 53.050 0.003 0.000 0.853 894 N CB -0.002 38.487 38.487 0.003 0.000 1.008 894 N HN 0.140 nan 8.380 nan 0.000 0.424 895 K N -0.361 120.043 120.400 0.006 0.000 2.025 895 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 895 K C 1.931 178.536 176.600 0.008 0.000 1.049 895 K CA 1.043 57.334 56.287 0.007 0.000 0.933 895 K CB -0.327 32.178 32.500 0.008 0.000 0.714 895 K HN 0.219 nan 8.250 nan 0.000 0.438 896 L N 1.173 122.401 121.223 0.008 0.000 2.127 896 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 896 L C 1.169 178.044 176.870 0.008 0.000 1.089 896 L CA 1.691 56.537 54.840 0.010 0.000 0.757 896 L CB -0.042 42.023 42.059 0.009 0.000 0.899 896 L HN 0.196 nan 8.230 nan 0.000 0.434 897 L N -0.729 120.498 121.223 0.006 0.000 2.928 897 L HA 0.296 4.636 4.340 -0.000 0.000 0.246 897 L C 1.907 178.781 176.870 0.006 0.000 1.239 897 L CA 0.246 55.090 54.840 0.006 0.000 1.035 897 L CB -0.424 41.637 42.059 0.004 0.000 1.360 897 L HN 0.250 nan 8.230 nan 0.000 0.529 898 G N 0.256 109.059 108.800 0.006 0.000 2.470 898 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.220 898 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.220 898 G C 1.383 176.287 174.900 0.006 0.000 1.121 898 G CA 0.302 45.406 45.100 0.006 0.000 0.766 898 G HN 0.186 nan 8.290 nan 0.000 0.553 899 R N -0.171 120.334 120.500 0.007 0.000 2.652 899 R HA 0.362 4.702 4.340 -0.000 0.000 0.372 899 R C -0.673 175.632 176.300 0.008 0.000 1.104 899 R CA -0.219 55.886 56.100 0.007 0.000 1.072 899 R CB 0.383 30.688 30.300 0.008 0.000 1.367 899 R HN 0.192 nan 8.270 nan 0.000 0.577 900 V N 0.578 120.496 119.914 0.007 0.000 2.628 900 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 900 V C 0.073 176.170 176.094 0.005 0.000 1.045 900 V CA -0.494 61.810 62.300 0.007 0.000 0.905 900 V CB 2.441 34.269 31.823 0.008 0.000 0.997 900 V HN 0.069 nan 8.190 nan 0.000 0.436 901 T N 5.302 119.858 114.554 0.005 0.000 2.792 901 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 901 T C -0.330 174.371 174.700 0.001 0.000 0.990 901 T CA -0.150 61.952 62.100 0.002 0.000 0.960 901 T CB 0.923 69.792 68.868 0.002 0.000 0.939 901 T HN 0.376 nan 8.240 nan 0.000 0.439 902 I N 3.130 123.700 120.570 -0.001 0.000 2.297 902 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 902 I C 0.953 177.065 176.117 -0.008 0.000 1.033 902 I CA -0.874 60.424 61.300 -0.003 0.000 1.253 902 I CB 0.893 38.891 38.000 -0.004 0.000 1.396 902 I HN 0.678 nan 8.210 nan 0.000 0.476 903 A N 6.126 128.942 122.820 -0.007 0.000 2.531 903 A HA 0.065 4.385 4.320 -0.000 0.000 0.236 903 A C 0.956 178.530 177.584 -0.017 0.000 1.062 903 A CA 0.113 52.144 52.037 -0.010 0.000 0.760 903 A CB 0.167 19.163 19.000 -0.007 0.000 0.995 903 A HN 0.834 nan 8.150 nan 0.000 0.501 904 Q N -0.063 119.726 119.800 -0.019 0.000 2.480 904 Q HA -0.215 4.125 4.340 -0.000 0.000 0.265 904 Q C 1.044 177.020 176.000 -0.039 0.000 1.072 904 Q CA 1.401 57.187 55.803 -0.028 0.000 1.018 904 Q CB -2.086 26.633 28.738 -0.031 0.000 1.433 904 Q HN 1.254 nan 8.270 nan 0.000 0.513 905 G N -0.820 107.962 108.800 -0.030 0.000 2.744 905 G HA2 0.343 4.303 3.960 -0.000 0.000 0.211 905 G HA3 0.343 4.303 3.960 -0.000 0.000 0.211 905 G C 0.939 175.822 174.900 -0.028 0.000 1.146 905 G CA 0.995 46.075 45.100 -0.034 0.000 0.787 905 G HN 0.870 nan 8.290 nan 0.000 0.534 906 G N -0.770 108.017 108.800 -0.021 0.000 2.601 906 G HA2 0.044 4.004 3.960 -0.000 0.000 0.261 906 G HA3 0.044 4.004 3.960 -0.000 0.000 0.261 906 G C 0.238 175.132 174.900 -0.010 0.000 1.289 906 G CA 1.069 46.159 45.100 -0.015 0.000 0.920 906 G HN 1.544 nan 8.290 nan 0.000 0.571 907 V N -2.801 117.109 119.914 -0.007 0.000 3.164 907 V HA 0.845 4.965 4.120 -0.000 0.000 0.313 907 V C 0.623 176.717 176.094 -0.000 0.000 1.188 907 V CA -1.258 61.040 62.300 -0.003 0.000 1.058 907 V CB 1.703 33.525 31.823 -0.002 0.000 1.110 907 V HN 1.061 nan 8.190 nan 0.000 0.453 908 L N 1.763 122.988 121.223 0.002 0.000 2.331 908 L HA 0.446 4.786 4.340 -0.000 0.000 0.278 908 L C -2.114 174.758 176.870 0.004 0.000 1.106 908 L CA -1.372 53.471 54.840 0.005 0.000 0.824 908 L CB 0.982 43.044 42.059 0.005 0.000 1.142 908 L HN 0.551 nan 8.230 nan 0.000 0.443 909 P HA 0.056 nan 4.420 nan 0.000 0.263 909 P C -0.994 176.308 177.300 0.004 0.000 1.195 909 P CA 0.348 63.450 63.100 0.004 0.000 0.762 909 P CB 0.326 32.030 31.700 0.006 0.000 0.799 910 N N 3.108 121.809 118.700 0.003 0.000 3.063 910 N HA 0.229 4.968 4.740 -0.000 0.000 0.242 910 N C -1.817 173.694 175.510 0.002 0.000 1.146 910 N CA -0.276 52.776 53.050 0.003 0.000 0.974 910 N CB 0.543 39.032 38.487 0.003 0.000 1.584 910 N HN 0.101 nan 8.380 nan 0.000 0.636 911 I N 2.112 122.683 120.570 0.002 0.000 2.378 911 I HA 0.345 4.514 4.170 -0.000 0.000 0.291 911 I C 0.183 176.301 176.117 0.002 0.000 0.992 911 I CA -0.998 60.304 61.300 0.002 0.000 1.154 911 I CB 1.728 39.729 38.000 0.002 0.000 1.315 911 I HN 0.312 nan 8.210 nan 0.000 0.448 912 Q N 3.656 123.457 119.800 0.002 0.000 2.315 912 Q HA 0.064 4.404 4.340 -0.000 0.000 0.289 912 Q C 1.187 177.188 176.000 0.001 0.000 1.044 912 Q CA 0.198 56.002 55.803 0.002 0.000 0.920 912 Q CB 0.893 29.632 28.738 0.001 0.000 1.214 912 Q HN 0.744 nan 8.270 nan 0.000 0.392 913 S N 2.022 117.722 115.700 0.002 0.000 2.380 913 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 913 S C 1.937 176.538 174.600 0.001 0.000 1.050 913 S CA 1.951 60.152 58.200 0.001 0.000 1.100 913 S CB -0.703 62.497 63.200 0.001 0.000 0.984 913 S HN 0.703 nan 8.310 nan 0.000 0.434 914 V N 0.825 120.739 119.914 0.001 0.000 2.636 914 V HA -0.152 3.968 4.120 -0.000 0.000 0.258 914 V C 1.718 177.812 176.094 0.001 0.000 1.092 914 V CA 1.690 63.990 62.300 0.001 0.000 1.110 914 V CB -1.205 30.619 31.823 0.001 0.000 0.685 914 V HN 0.493 nan 8.190 nan 0.000 0.481 915 L N -0.574 120.650 121.223 0.001 0.000 2.509 915 L HA 0.285 4.625 4.340 -0.000 0.000 0.222 915 L C 1.082 177.953 176.870 0.001 0.000 1.123 915 L CA 0.087 54.927 54.840 0.001 0.000 0.856 915 L CB -0.306 41.754 42.059 0.001 0.000 0.985 915 L HN 0.277 nan 8.230 nan 0.000 0.456 916 L N 1.429 122.653 121.223 0.001 0.000 2.417 916 L HA 0.210 4.550 4.340 -0.000 0.000 0.268 916 L C -1.379 175.492 176.870 0.001 0.000 1.158 916 L CA -1.628 53.213 54.840 0.001 0.000 0.819 916 L CB -0.045 42.015 42.059 0.001 0.000 1.112 916 L HN -0.056 nan 8.230 nan 0.000 0.458 917 P HA 0.126 nan 4.420 nan 0.000 0.293 917 P C -0.576 176.724 177.300 0.001 0.000 1.298 917 P CA -0.507 62.594 63.100 0.001 0.000 0.757 917 P CB 0.479 32.179 31.700 0.001 0.000 1.262 918 K N -2.045 118.355 120.400 0.001 0.000 2.140 918 K HA -0.211 4.109 4.320 -0.000 0.000 0.322 918 K C -0.251 176.350 176.600 0.001 0.000 1.645 918 K CA 0.760 57.048 56.287 0.001 0.000 0.779 918 K CB -1.682 30.819 32.500 0.001 0.000 0.959 918 K HN 0.761 nan 8.250 nan 0.000 0.857 919 K N -0.500 119.900 120.400 0.001 0.000 2.499 919 K HA 0.582 4.902 4.320 -0.000 0.000 0.277 919 K C -0.811 175.790 176.600 0.001 0.000 1.025 919 K CA -0.117 56.170 56.287 0.001 0.000 0.900 919 K CB 1.174 33.675 32.500 0.001 0.000 1.494 919 K HN 1.080 nan 8.250 nan 0.000 0.442 920 T N 0.000 114.554 114.554 0.001 0.000 3.816 920 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 920 T CA 0.000 62.100 62.100 0.001 0.000 1.349 920 T CB 0.000 68.868 68.868 0.001 0.000 0.612 920 T HN 0.000 nan 8.240 nan 0.000 0.658