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 1zla_1_C DATA FIRST_RESID 814 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNWERDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKKT 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 814 A HA 0.000 nan 4.320 nan 0.000 0.244 814 A C 0.000 177.587 177.584 0.005 0.000 1.274 814 A CA 0.000 52.039 52.037 0.003 0.000 0.836 814 A CB 0.000 19.001 19.000 0.002 0.000 0.831 815 K N 1.679 122.083 120.400 0.006 0.000 2.397 815 K HA 0.621 4.941 4.320 -0.000 0.000 0.253 815 K C 0.108 176.715 176.600 0.011 0.000 0.932 815 K CA -0.487 55.805 56.287 0.009 0.000 0.795 815 K CB 2.104 34.610 32.500 0.010 0.000 1.159 815 K HN 0.903 nan 8.250 nan 0.000 0.424 816 T N 0.051 114.613 114.554 0.013 0.000 2.940 816 T HA 0.057 4.407 4.350 -0.000 0.000 0.309 816 T C 1.160 175.873 174.700 0.023 0.000 1.056 816 T CA -0.217 61.894 62.100 0.017 0.000 1.137 816 T CB 0.723 69.603 68.868 0.020 0.000 0.976 816 T HN 0.552 nan 8.240 nan 0.000 0.547 817 R N 1.960 122.477 120.500 0.027 0.000 2.159 817 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 817 R C 2.696 179.021 176.300 0.042 0.000 1.131 817 R CA 1.369 57.490 56.100 0.036 0.000 0.982 817 R CB -0.584 29.743 30.300 0.046 0.000 0.868 817 R HN 0.705 nan 8.270 nan 0.000 0.453 818 S N 0.949 116.676 115.700 0.045 0.000 2.348 818 S HA -0.164 4.305 4.470 -0.000 0.000 0.221 818 S C 2.201 176.825 174.600 0.040 0.000 1.033 818 S CA 1.798 60.029 58.200 0.052 0.000 1.010 818 S CB -0.266 62.970 63.200 0.060 0.000 0.891 818 S HN 0.519 nan 8.310 nan 0.000 0.442 819 S N 2.383 118.102 115.700 0.032 0.000 2.382 819 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 819 S C 1.783 176.395 174.600 0.020 0.000 1.027 819 S CA 0.861 59.076 58.200 0.025 0.000 0.991 819 S CB -0.466 62.746 63.200 0.020 0.000 0.823 819 S HN 0.415 nan 8.310 nan 0.000 0.469 820 R N 1.581 122.094 120.500 0.021 0.000 2.105 820 R HA 0.050 4.390 4.340 -0.000 0.000 0.239 820 R C 2.476 178.786 176.300 0.017 0.000 1.135 820 R CA 1.390 57.501 56.100 0.018 0.000 0.967 820 R CB -0.611 29.702 30.300 0.021 0.000 0.861 820 R HN 0.604 nan 8.270 nan 0.000 0.442 821 A N -0.206 122.627 122.820 0.021 0.000 2.178 821 A HA 0.240 4.560 4.320 -0.000 0.000 0.211 821 A C 1.343 178.929 177.584 0.004 0.000 1.157 821 A CA 0.660 52.705 52.037 0.014 0.000 0.780 821 A CB 0.136 19.149 19.000 0.022 0.000 0.828 821 A HN 0.429 nan 8.150 nan 0.000 0.476 822 G N -0.923 107.883 108.800 0.010 0.000 2.160 822 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 822 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 822 G C -0.113 174.794 174.900 0.012 0.000 1.022 822 G CA 0.400 45.504 45.100 0.007 0.000 0.741 822 G HN 0.454 nan 8.290 nan 0.000 0.508 823 L N -0.792 120.448 121.223 0.029 0.000 2.330 823 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 823 L C 1.333 178.256 176.870 0.090 0.000 1.013 823 L CA -1.301 53.570 54.840 0.050 0.000 0.816 823 L CB 1.462 43.556 42.059 0.057 0.000 1.287 823 L HN -0.056 nan 8.230 nan 0.000 0.435 824 Q N 0.811 120.693 119.800 0.136 0.000 2.134 824 Q HA 0.148 4.488 4.340 -0.000 0.000 0.195 824 Q C 0.076 176.230 176.000 0.256 0.000 0.958 824 Q CA 0.836 56.746 55.803 0.178 0.000 0.840 824 Q CB 0.066 28.931 28.738 0.213 0.000 0.918 824 Q HN 0.345 nan 8.270 nan 0.000 0.467 825 F N 3.283 123.240 119.950 0.012 0.000 2.563 825 F HA 0.073 4.600 4.527 -0.000 0.000 0.363 825 F C -1.580 174.231 175.800 0.018 0.000 1.123 825 F CA -2.346 55.663 58.000 0.015 0.000 1.307 825 F CB -0.062 38.947 39.000 0.016 0.000 1.115 825 F HN -0.027 nan 8.300 nan 0.000 0.592 826 P HA 0.040 nan 4.420 nan 0.000 0.269 826 P C 0.572 177.930 177.300 0.097 0.000 1.263 826 P CA 0.170 63.307 63.100 0.062 0.000 0.813 826 P CB 0.793 32.492 31.700 -0.002 0.000 0.868 827 V N 4.052 124.027 119.914 0.101 0.000 2.515 827 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 827 V C 2.679 178.847 176.094 0.123 0.000 1.058 827 V CA 2.516 64.884 62.300 0.112 0.000 1.064 827 V CB -1.418 30.465 31.823 0.101 0.000 0.675 827 V HN 0.598 nan 8.190 nan 0.000 0.461 828 G N 0.223 109.076 108.800 0.089 0.000 2.404 828 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.215 828 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.215 828 G C 1.660 176.613 174.900 0.088 0.000 1.174 828 G CA 0.907 46.053 45.100 0.076 0.000 0.780 828 G HN 0.457 nan 8.290 nan 0.000 0.537 829 R N 0.050 120.588 120.500 0.064 0.000 2.083 829 R HA -0.067 4.272 4.340 -0.000 0.000 0.237 829 R C 2.572 178.922 176.300 0.083 0.000 1.137 829 R CA 1.826 57.959 56.100 0.055 0.000 0.951 829 R CB -0.691 29.623 30.300 0.023 0.000 0.851 829 R HN 0.198 nan 8.270 nan 0.000 0.434 830 V N 0.675 120.645 119.914 0.094 0.000 2.343 830 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 830 V C 2.448 178.606 176.094 0.106 0.000 1.051 830 V CA 2.160 64.516 62.300 0.092 0.000 1.036 830 V CB -0.904 30.977 31.823 0.096 0.000 0.654 830 V HN 0.519 nan 8.190 nan 0.000 0.451 831 H N 0.601 119.695 119.070 0.041 0.000 2.387 831 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 831 H C 2.495 177.848 175.328 0.042 0.000 1.090 831 H CA 2.138 58.208 56.048 0.038 0.000 1.332 831 H CB -0.006 29.777 29.762 0.035 0.000 1.386 831 H HN 0.318 nan 8.280 nan 0.000 0.516 832 R N 0.094 120.737 120.500 0.239 0.000 2.070 832 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 832 R C 2.724 179.107 176.300 0.140 0.000 1.138 832 R CA 1.442 57.637 56.100 0.158 0.000 0.936 832 R CB -0.216 30.136 30.300 0.087 0.000 0.839 832 R HN 0.281 nan 8.270 nan 0.000 0.429 833 L N 0.866 122.159 121.223 0.116 0.000 2.127 833 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 833 L C 2.426 179.396 176.870 0.168 0.000 1.089 833 L CA 0.986 55.898 54.840 0.119 0.000 0.757 833 L CB -0.393 41.724 42.059 0.096 0.000 0.899 833 L HN 0.295 nan 8.230 nan 0.000 0.434 834 L N -0.724 120.573 121.223 0.124 0.000 2.083 834 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 834 L C 2.877 179.890 176.870 0.239 0.000 1.083 834 L CA 1.169 56.084 54.840 0.125 0.000 0.752 834 L CB -0.395 41.637 42.059 -0.045 0.000 0.899 834 L HN 0.254 nan 8.230 nan 0.000 0.433 835 R N 0.641 121.247 120.500 0.176 0.000 2.064 835 R HA -0.174 4.166 4.340 -0.000 0.000 0.228 835 R C 2.288 178.662 176.300 0.123 0.000 1.144 835 R CA 1.648 57.839 56.100 0.153 0.000 0.932 835 R CB -0.457 29.933 30.300 0.151 0.000 0.833 835 R HN 0.318 nan 8.270 nan 0.000 0.429 836 K N 0.680 121.145 120.400 0.108 0.000 2.281 836 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 836 K C 1.778 178.404 176.600 0.043 0.000 1.046 836 K CA 1.809 58.136 56.287 0.067 0.000 0.938 836 K CB -0.243 32.295 32.500 0.063 0.000 0.737 836 K HN 0.246 nan 8.250 nan 0.000 0.458 837 G N 0.817 109.681 108.800 0.107 0.000 2.650 837 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.214 837 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.214 837 G C -0.345 174.279 174.900 -0.460 0.000 1.136 837 G CA 0.081 45.153 45.100 -0.047 0.000 0.789 837 G HN 0.533 nan 8.290 nan 0.000 0.536 838 N N -1.488 117.092 118.700 -0.199 0.000 2.648 838 N HA -0.182 4.558 4.740 -0.000 0.000 0.265 838 N C -0.031 175.272 175.510 -0.346 0.000 1.100 838 N CA 0.420 53.349 53.050 -0.202 0.000 0.715 838 N CB -1.250 37.130 38.487 -0.179 0.000 0.881 838 N HN 0.506 nan 8.380 nan 0.000 0.548 839 Y N -1.144 119.157 120.300 0.002 0.000 2.498 839 Y HA 0.600 5.150 4.550 0.000 0.000 0.259 839 Y C 1.215 177.112 175.900 -0.006 0.000 1.086 839 Y CA 0.583 58.681 58.100 -0.003 0.000 1.287 839 Y CB 0.730 39.185 38.460 -0.008 0.000 1.146 839 Y HN 0.431 nan 8.280 nan 0.000 0.523 840 A N -0.823 122.074 122.820 0.129 0.000 2.566 840 A HA 0.435 4.755 4.320 -0.000 0.000 0.290 840 A C 0.160 177.775 177.584 0.052 0.000 1.071 840 A CA -0.615 51.465 52.037 0.071 0.000 0.658 840 A CB 0.685 19.724 19.000 0.065 0.000 1.285 840 A HN -0.106 nan 8.150 nan 0.000 0.427 841 E N 0.358 120.579 120.200 0.034 0.000 2.023 841 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 841 E C 0.500 177.124 176.600 0.040 0.000 1.003 841 E CA 1.509 57.927 56.400 0.030 0.000 0.809 841 E CB -0.129 29.584 29.700 0.022 0.000 0.755 841 E HN 0.599 nan 8.360 nan 0.000 0.449 842 R N -0.939 119.583 120.500 0.038 0.000 2.875 842 R HA 0.626 4.966 4.340 -0.000 0.000 0.251 842 R C -0.771 175.551 176.300 0.036 0.000 1.123 842 R CA -0.717 55.409 56.100 0.044 0.000 1.064 842 R CB 1.741 32.063 30.300 0.036 0.000 1.205 842 R HN -0.213 nan 8.270 nan 0.000 0.503 843 V N 1.037 120.974 119.914 0.038 0.000 2.559 843 V HA 0.347 4.466 4.120 -0.000 0.000 0.289 843 V C 0.250 176.330 176.094 -0.024 0.000 1.036 843 V CA -1.016 61.269 62.300 -0.024 0.000 0.887 843 V CB 1.556 33.322 31.823 -0.097 0.000 1.022 843 V HN 0.967 nan 8.190 nan 0.000 0.442 844 G N 2.780 111.565 108.800 -0.025 0.000 2.630 844 G HA2 0.353 4.313 3.960 -0.000 0.000 0.236 844 G HA3 0.353 4.313 3.960 -0.000 0.000 0.236 844 G C 1.104 176.006 174.900 0.002 0.000 1.248 844 G CA 0.262 45.365 45.100 0.006 0.000 0.844 844 G HN 1.131 nan 8.290 nan 0.000 0.588 845 A N 0.806 123.672 122.820 0.077 0.000 2.168 845 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 845 A C 2.438 180.063 177.584 0.069 0.000 1.152 845 A CA 1.830 53.942 52.037 0.124 0.000 0.716 845 A CB -0.346 18.733 19.000 0.132 0.000 0.794 845 A HN 0.966 nan 8.150 nan 0.000 0.465 846 G N -0.494 108.327 108.800 0.036 0.000 2.408 846 G HA2 0.128 4.088 3.960 -0.000 0.000 0.215 846 G HA3 0.128 4.088 3.960 -0.000 0.000 0.215 846 G C 1.690 176.617 174.900 0.044 0.000 1.156 846 G CA 1.071 46.200 45.100 0.049 0.000 0.793 846 G HN 0.661 nan 8.290 nan 0.000 0.535 847 A N 2.254 125.057 122.820 -0.030 0.000 1.859 847 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 847 A C 1.069 178.638 177.584 -0.025 0.000 1.209 847 A CA 2.419 54.417 52.037 -0.065 0.000 0.639 847 A CB -1.484 17.432 19.000 -0.141 0.000 0.835 847 A HN 0.409 nan 8.150 nan 0.000 0.450 848 P HA -0.125 nan 4.420 nan 0.000 0.215 848 P C 1.682 179.023 177.300 0.069 0.000 1.153 848 P CA 1.859 64.952 63.100 -0.011 0.000 0.853 848 P CB -0.334 31.361 31.700 -0.007 0.000 0.788 849 V N -0.405 119.560 119.914 0.084 0.000 2.233 849 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 849 V C 2.699 178.846 176.094 0.087 0.000 1.050 849 V CA 2.128 64.478 62.300 0.084 0.000 1.010 849 V CB -1.609 30.262 31.823 0.080 0.000 0.637 849 V HN -0.008 nan 8.190 nan 0.000 0.444 850 Y N -0.407 119.885 120.300 -0.012 0.000 2.165 850 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 850 Y C 2.292 178.178 175.900 -0.024 0.000 1.155 850 Y CA 1.909 59.996 58.100 -0.022 0.000 1.164 850 Y CB 0.014 38.456 38.460 -0.030 0.000 0.978 850 Y HN 0.234 nan 8.280 nan 0.000 0.513 851 L N 0.195 121.555 121.223 0.228 0.000 2.044 851 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 851 L C 2.476 179.394 176.870 0.080 0.000 1.075 851 L CA 2.014 56.939 54.840 0.141 0.000 0.747 851 L CB -1.266 40.826 42.059 0.055 0.000 0.903 851 L HN 0.185 nan 8.230 nan 0.000 0.435 852 A N -0.397 122.473 122.820 0.083 0.000 1.986 852 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 852 A C 2.404 179.981 177.584 -0.011 0.000 1.171 852 A CA 1.996 54.099 52.037 0.109 0.000 0.640 852 A CB -1.120 17.969 19.000 0.148 0.000 0.811 852 A HN 0.609 nan 8.150 nan 0.000 0.451 853 A N -0.696 122.092 122.820 -0.054 0.000 1.841 853 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 853 A C 2.170 179.673 177.584 -0.135 0.000 1.195 853 A CA 1.595 53.551 52.037 -0.136 0.000 0.611 853 A CB -1.118 17.764 19.000 -0.195 0.000 0.835 853 A HN 0.436 nan 8.150 nan 0.000 0.443 854 V N 0.289 120.155 119.914 -0.080 0.000 2.439 854 V HA -0.300 3.820 4.120 -0.000 0.000 0.253 854 V C 2.565 178.642 176.094 -0.028 0.000 1.074 854 V CA 2.108 64.418 62.300 0.016 0.000 1.076 854 V CB -0.769 31.104 31.823 0.084 0.000 0.664 854 V HN 0.536 nan 8.190 nan 0.000 0.461 855 L N -0.517 120.645 121.223 -0.101 0.000 2.044 855 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 855 L C 2.597 179.136 176.870 -0.551 0.000 1.075 855 L CA 1.978 56.720 54.840 -0.163 0.000 0.747 855 L CB -0.586 41.493 42.059 0.033 0.000 0.903 855 L HN 0.375 nan 8.230 nan 0.000 0.435 856 E N -0.389 119.206 120.200 -1.009 0.000 2.153 856 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 856 E C 2.185 178.476 176.600 -0.515 0.000 0.988 856 E CA 1.221 56.784 56.400 -1.395 0.000 0.811 856 E CB -0.098 28.978 29.700 -1.040 0.000 0.746 856 E HN 0.465 nan 8.360 nan 0.000 0.466 857 Y N 1.147 121.223 120.300 -0.373 0.000 2.200 857 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 857 Y C 1.793 177.595 175.900 -0.163 0.000 1.137 857 Y CA 1.452 59.422 58.100 -0.217 0.000 1.163 857 Y CB -0.414 37.943 38.460 -0.171 0.000 0.988 857 Y HN 0.015 nan 8.280 nan 0.000 0.518 858 L N 0.024 120.922 121.223 -0.541 0.000 2.093 858 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 858 L C 2.639 179.314 176.870 -0.325 0.000 1.085 858 L CA 1.854 56.374 54.840 -0.534 0.000 0.755 858 L CB -0.992 40.905 42.059 -0.269 0.000 0.904 858 L HN 0.421 nan 8.230 nan 0.000 0.435 859 T N -2.826 111.591 114.554 -0.227 0.000 2.904 859 T HA -0.054 4.295 4.350 -0.000 0.000 0.267 859 T C 1.910 176.554 174.700 -0.093 0.000 1.059 859 T CA 0.842 62.892 62.100 -0.084 0.000 1.137 859 T CB -0.155 68.763 68.868 0.084 0.000 0.879 859 T HN 0.275 nan 8.240 nan 0.000 0.467 860 A N 1.557 124.288 122.820 -0.148 0.000 1.930 860 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 860 A C 2.301 179.815 177.584 -0.117 0.000 1.175 860 A CA 1.852 53.834 52.037 -0.092 0.000 0.627 860 A CB -0.828 18.136 19.000 -0.060 0.000 0.815 860 A HN 0.561 nan 8.150 nan 0.000 0.443 861 E N 0.148 120.204 120.200 -0.240 0.000 2.051 861 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 861 E C 1.699 178.222 176.600 -0.129 0.000 0.991 861 E CA 1.470 57.737 56.400 -0.222 0.000 0.799 861 E CB -0.366 29.081 29.700 -0.422 0.000 0.748 861 E HN 0.578 nan 8.360 nan 0.000 0.449 862 I N -0.303 120.193 120.570 -0.123 0.000 2.439 862 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 862 I C 1.796 177.893 176.117 -0.033 0.000 1.139 862 I CA 0.562 61.823 61.300 -0.065 0.000 1.438 862 I CB 0.127 38.095 38.000 -0.054 0.000 1.085 862 I HN 0.168 nan 8.210 nan 0.000 0.427 863 L N 0.196 121.401 121.223 -0.030 0.000 2.179 863 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 863 L C 2.388 179.251 176.870 -0.013 0.000 1.096 863 L CA 0.819 55.655 54.840 -0.007 0.000 0.779 863 L CB -0.505 41.557 42.059 0.006 0.000 0.922 863 L HN 0.249 nan 8.230 nan 0.000 0.443 864 E N 1.196 121.382 120.200 -0.024 0.000 2.031 864 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 864 E C 2.173 178.761 176.600 -0.021 0.000 0.994 864 E CA 1.563 57.952 56.400 -0.019 0.000 0.800 864 E CB -0.287 29.401 29.700 -0.020 0.000 0.752 864 E HN 0.354 nan 8.360 nan 0.000 0.447 865 L N 0.018 121.228 121.223 -0.022 0.000 2.046 865 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 865 L C 2.617 179.479 176.870 -0.015 0.000 1.077 865 L CA 1.133 55.962 54.840 -0.017 0.000 0.747 865 L CB -0.751 41.298 42.059 -0.015 0.000 0.896 865 L HN 0.244 nan 8.230 nan 0.000 0.432 866 A N 0.699 123.517 122.820 -0.004 0.000 1.858 866 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 866 A C 2.457 180.016 177.584 -0.043 0.000 1.190 866 A CA 1.743 53.789 52.037 0.016 0.000 0.617 866 A CB -1.460 17.569 19.000 0.048 0.000 0.827 866 A HN 0.420 nan 8.150 nan 0.000 0.443 867 G N 0.083 108.860 108.800 -0.039 0.000 2.503 867 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.221 867 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.221 867 G C 1.418 176.258 174.900 -0.101 0.000 1.131 867 G CA 1.358 46.418 45.100 -0.067 0.000 0.756 867 G HN 0.538 nan 8.290 nan 0.000 0.572 868 N N 0.026 118.683 118.700 -0.072 0.000 2.188 868 N HA -0.129 4.610 4.740 -0.000 0.000 0.184 868 N C 2.237 177.688 175.510 -0.099 0.000 1.018 868 N CA 1.763 54.771 53.050 -0.069 0.000 0.858 868 N CB -0.927 37.537 38.487 -0.040 0.000 0.989 868 N HN 0.635 nan 8.380 nan 0.000 0.426 869 W N 1.331 122.568 121.300 -0.106 0.000 2.363 869 W HA -0.070 4.589 4.660 -0.000 0.000 0.296 869 W C 2.786 179.115 176.519 -0.317 0.000 1.212 869 W CA 2.039 59.316 57.345 -0.112 0.000 1.260 869 W CB -1.196 28.256 29.460 -0.014 0.000 1.131 869 W HN 0.366 nan 8.180 nan 0.000 0.530 870 E N 0.615 120.472 120.200 -0.573 0.000 2.031 870 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 870 E C 2.007 178.404 176.600 -0.337 0.000 0.994 870 E CA 2.041 57.921 56.400 -0.867 0.000 0.800 870 E CB -1.273 28.065 29.700 -0.602 0.000 0.752 870 E HN 0.723 nan 8.360 nan 0.000 0.447 871 R N 0.479 120.859 120.500 -0.199 0.000 2.094 871 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 871 R C 2.041 178.293 176.300 -0.079 0.000 1.137 871 R CA 2.155 58.192 56.100 -0.105 0.000 0.943 871 R CB -0.463 29.793 30.300 -0.073 0.000 0.850 871 R HN 0.409 nan 8.270 nan 0.000 0.433 872 D N 0.313 120.666 120.400 -0.078 0.000 2.190 872 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 872 D C 0.737 177.021 176.300 -0.027 0.000 0.992 872 D CA 1.042 55.017 54.000 -0.043 0.000 0.854 872 D CB -0.290 40.491 40.800 -0.031 0.000 0.936 872 D HN 0.365 nan 8.370 nan 0.000 0.462 873 N N 0.654 119.331 118.700 -0.037 0.000 2.313 873 N HA 0.008 4.748 4.740 -0.000 0.000 0.207 873 N C -0.123 175.393 175.510 0.011 0.000 1.141 873 N CA 0.039 53.096 53.050 0.012 0.000 0.830 873 N CB 0.517 39.057 38.487 0.088 0.000 1.008 873 N HN 0.224 nan 8.380 nan 0.000 0.481 874 K N 0.192 120.584 120.400 -0.014 0.000 3.069 874 K HA -0.161 4.159 4.320 -0.000 0.000 0.267 874 K C -0.621 175.980 176.600 0.002 0.000 1.082 874 K CA 0.875 57.158 56.287 -0.007 0.000 0.782 874 K CB -0.823 31.680 32.500 0.004 0.000 1.230 874 K HN 0.145 nan 8.250 nan 0.000 0.488 875 K N -0.331 120.062 120.400 -0.012 0.000 2.259 875 K HA 0.271 4.590 4.320 -0.000 0.000 0.252 875 K C 0.892 177.482 176.600 -0.017 0.000 0.936 875 K CA -0.620 55.677 56.287 0.017 0.000 0.810 875 K CB 1.805 34.370 32.500 0.107 0.000 1.143 875 K HN -0.144 nan 8.250 nan 0.000 0.427 876 T N 0.776 115.337 114.554 0.011 0.000 3.009 876 T HA 0.019 4.369 4.350 -0.000 0.000 0.258 876 T C 0.615 175.325 174.700 0.017 0.000 1.063 876 T CA 0.771 62.873 62.100 0.003 0.000 1.139 876 T CB 0.176 69.049 68.868 0.009 0.000 0.890 876 T HN 0.293 nan 8.240 nan 0.000 0.471 877 R N 1.454 121.987 120.500 0.054 0.000 2.295 877 R HA 0.435 4.775 4.340 -0.000 0.000 0.324 877 R C -0.782 175.618 176.300 0.166 0.000 0.968 877 R CA -0.453 55.693 56.100 0.077 0.000 0.837 877 R CB 0.383 30.720 30.300 0.061 0.000 1.133 877 R HN 0.244 nan 8.270 nan 0.000 0.450 878 I N 6.638 127.303 120.570 0.160 0.000 2.710 878 I HA 0.051 4.221 4.170 -0.000 0.000 0.286 878 I C 0.715 176.956 176.117 0.207 0.000 1.181 878 I CA 0.360 61.847 61.300 0.311 0.000 1.430 878 I CB 0.469 38.559 38.000 0.150 0.000 1.367 878 I HN 0.576 nan 8.210 nan 0.000 0.577 879 I N 3.264 123.907 120.570 0.121 0.000 3.239 879 I HA 0.499 4.669 4.170 -0.000 0.000 0.314 879 I C -2.387 173.656 176.117 -0.122 0.000 1.126 879 I CA -2.250 58.992 61.300 -0.097 0.000 0.973 879 I CB 1.403 39.274 38.000 -0.215 0.000 1.252 879 I HN 0.201 nan 8.210 nan 0.000 0.463 880 P HA -0.195 nan 4.420 nan 0.000 0.215 880 P C 1.525 178.777 177.300 -0.080 0.000 1.157 880 P CA 1.832 64.893 63.100 -0.065 0.000 0.874 880 P CB -0.059 31.610 31.700 -0.053 0.000 0.790 881 R N -0.628 119.781 120.500 -0.153 0.000 2.103 881 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 881 R C 2.107 178.375 176.300 -0.053 0.000 1.142 881 R CA 1.895 57.921 56.100 -0.124 0.000 0.960 881 R CB -1.213 28.986 30.300 -0.167 0.000 0.858 881 R HN 0.324 nan 8.270 nan 0.000 0.439 882 H N -0.204 118.865 119.070 -0.002 0.000 2.353 882 H HA -0.091 4.464 4.556 -0.000 0.000 0.300 882 H C 2.110 177.436 175.328 -0.004 0.000 1.090 882 H CA 1.515 57.562 56.048 -0.002 0.000 1.327 882 H CB -0.047 29.714 29.762 -0.002 0.000 1.383 882 H HN 0.153 nan 8.280 nan 0.000 0.508 883 L N 0.330 121.613 121.223 0.101 0.000 2.017 883 L HA -0.242 4.097 4.340 -0.000 0.000 0.208 883 L C 2.740 179.629 176.870 0.032 0.000 1.073 883 L CA 1.395 56.266 54.840 0.052 0.000 0.745 883 L CB -0.294 41.783 42.059 0.029 0.000 0.894 883 L HN 0.293 nan 8.230 nan 0.000 0.432 884 Q N 0.436 120.248 119.800 0.020 0.000 2.050 884 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 884 Q C 2.166 178.179 176.000 0.021 0.000 0.980 884 Q CA 1.736 57.546 55.803 0.013 0.000 0.840 884 Q CB -0.308 28.431 28.738 0.001 0.000 0.898 884 Q HN 0.435 nan 8.270 nan 0.000 0.424 885 L N 0.052 121.297 121.223 0.037 0.000 2.012 885 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 885 L C 2.549 179.437 176.870 0.030 0.000 1.073 885 L CA 1.212 56.076 54.840 0.039 0.000 0.748 885 L CB -1.058 41.040 42.059 0.064 0.000 0.891 885 L HN 0.388 nan 8.230 nan 0.000 0.431 886 A N -0.069 122.773 122.820 0.035 0.000 1.873 886 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 886 A C 2.346 179.935 177.584 0.008 0.000 1.193 886 A CA 2.252 54.300 52.037 0.019 0.000 0.629 886 A CB -0.989 18.023 19.000 0.019 0.000 0.826 886 A HN 0.201 nan 8.150 nan 0.000 0.447 887 V N 0.479 120.398 119.914 0.008 0.000 2.307 887 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 887 V C 2.534 178.629 176.094 0.003 0.000 1.045 887 V CA 2.036 64.337 62.300 0.001 0.000 1.024 887 V CB -0.819 31.004 31.823 0.001 0.000 0.651 887 V HN 0.507 nan 8.190 nan 0.000 0.449 888 R N 0.520 121.024 120.500 0.006 0.000 2.280 888 R HA 0.016 4.356 4.340 -0.000 0.000 0.207 888 R C 1.220 177.524 176.300 0.006 0.000 1.043 888 R CA 0.510 56.613 56.100 0.006 0.000 1.006 888 R CB -0.533 29.770 30.300 0.006 0.000 0.885 888 R HN 0.493 nan 8.270 nan 0.000 0.467 889 N N 1.154 119.858 118.700 0.007 0.000 2.270 889 N HA -0.032 4.708 4.740 -0.000 0.000 0.198 889 N C -0.760 174.753 175.510 0.004 0.000 1.117 889 N CA 0.280 53.334 53.050 0.006 0.000 0.845 889 N CB 0.427 38.918 38.487 0.008 0.000 0.980 889 N HN 0.222 nan 8.380 nan 0.000 0.486 890 D N 0.178 120.579 120.400 0.002 0.000 2.462 890 D HA 0.143 4.783 4.640 -0.000 0.000 0.245 890 D C 0.897 177.198 176.300 0.002 0.000 1.122 890 D CA -0.369 53.631 54.000 0.001 0.000 0.864 890 D CB 1.234 42.032 40.800 -0.004 0.000 1.098 890 D HN -0.119 nan 8.370 nan 0.000 0.541 891 E N 2.126 122.328 120.200 0.004 0.000 2.132 891 E HA -0.317 4.033 4.350 -0.000 0.000 0.218 891 E C 1.133 177.736 176.600 0.005 0.000 1.058 891 E CA 1.708 58.111 56.400 0.005 0.000 0.882 891 E CB 0.252 29.956 29.700 0.006 0.000 0.774 891 E HN 0.663 nan 8.360 nan 0.000 0.467 892 E N 0.138 120.341 120.200 0.006 0.000 2.031 892 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 892 E C 2.418 179.019 176.600 0.001 0.000 0.994 892 E CA 0.926 57.331 56.400 0.007 0.000 0.800 892 E CB -0.238 29.470 29.700 0.013 0.000 0.752 892 E HN 0.310 nan 8.360 nan 0.000 0.447 893 L N 1.172 122.392 121.223 -0.006 0.000 2.056 893 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 893 L C 2.442 179.309 176.870 -0.005 0.000 1.078 893 L CA 1.020 55.853 54.840 -0.012 0.000 0.749 893 L CB -0.496 41.551 42.059 -0.020 0.000 0.901 893 L HN 0.144 nan 8.230 nan 0.000 0.433 894 N N 0.511 119.210 118.700 -0.002 0.000 2.094 894 N HA -0.274 4.466 4.740 -0.000 0.000 0.191 894 N C 1.783 177.294 175.510 0.002 0.000 1.023 894 N CA 1.668 54.718 53.050 0.001 0.000 0.857 894 N CB -0.006 38.483 38.487 0.002 0.000 1.013 894 N HN 0.178 nan 8.380 nan 0.000 0.426 895 K N -0.478 119.924 120.400 0.003 0.000 2.031 895 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 895 K C 1.841 178.444 176.600 0.005 0.000 1.049 895 K CA 0.803 57.093 56.287 0.005 0.000 0.939 895 K CB -0.335 32.169 32.500 0.007 0.000 0.717 895 K HN 0.179 nan 8.250 nan 0.000 0.438 896 L N 1.137 122.362 121.223 0.004 0.000 2.263 896 L HA -0.090 4.250 4.340 -0.000 0.000 0.216 896 L C 1.041 177.914 176.870 0.004 0.000 1.111 896 L CA 1.706 56.549 54.840 0.004 0.000 0.773 896 L CB 0.001 42.060 42.059 0.000 0.000 0.906 896 L HN 0.227 nan 8.230 nan 0.000 0.439 897 L N -1.506 119.718 121.223 0.002 0.000 3.122 897 L HA 0.321 4.661 4.340 -0.000 0.000 0.274 897 L C 1.937 178.809 176.870 0.004 0.000 1.222 897 L CA 0.288 55.130 54.840 0.003 0.000 1.028 897 L CB -0.180 41.880 42.059 0.001 0.000 1.386 897 L HN 0.172 nan 8.230 nan 0.000 0.578 898 G N 0.405 109.208 108.800 0.005 0.000 2.516 898 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.221 898 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.221 898 G C 1.353 176.256 174.900 0.005 0.000 1.107 898 G CA 0.439 45.542 45.100 0.005 0.000 0.747 898 G HN 0.175 nan 8.290 nan 0.000 0.567 899 R N -0.328 120.176 120.500 0.006 0.000 2.662 899 R HA 0.330 4.670 4.340 -0.000 0.000 0.396 899 R C -0.779 175.525 176.300 0.007 0.000 1.096 899 R CA -0.087 56.017 56.100 0.006 0.000 1.081 899 R CB 0.782 31.086 30.300 0.007 0.000 1.382 899 R HN 0.190 nan 8.270 nan 0.000 0.580 900 V N 0.785 120.703 119.914 0.006 0.000 2.715 900 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 900 V C 0.082 176.178 176.094 0.004 0.000 1.054 900 V CA -0.467 61.837 62.300 0.006 0.000 0.928 900 V CB 2.409 34.236 31.823 0.006 0.000 1.007 900 V HN 0.092 nan 8.190 nan 0.000 0.437 901 T N 4.875 119.432 114.554 0.004 0.000 2.792 901 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 901 T C -0.336 174.365 174.700 0.001 0.000 0.990 901 T CA -0.148 61.953 62.100 0.002 0.000 0.960 901 T CB 1.072 69.941 68.868 0.001 0.000 0.939 901 T HN 0.373 nan 8.240 nan 0.000 0.439 902 I N 3.215 123.784 120.570 -0.001 0.000 2.291 902 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 902 I C 1.057 177.170 176.117 -0.007 0.000 1.064 902 I CA -0.676 60.622 61.300 -0.003 0.000 1.269 902 I CB 0.607 38.605 38.000 -0.003 0.000 1.418 902 I HN 0.744 nan 8.210 nan 0.000 0.485 903 A N 5.946 128.762 122.820 -0.007 0.000 2.586 903 A HA -0.016 4.304 4.320 -0.000 0.000 0.231 903 A C 1.036 178.611 177.584 -0.016 0.000 1.055 903 A CA 0.137 52.169 52.037 -0.009 0.000 0.756 903 A CB 0.098 19.093 19.000 -0.008 0.000 0.988 903 A HN 0.816 nan 8.150 nan 0.000 0.509 904 Q N -0.449 119.341 119.800 -0.018 0.000 2.461 904 Q HA -0.214 4.126 4.340 -0.000 0.000 0.264 904 Q C 0.939 176.918 176.000 -0.034 0.000 1.085 904 Q CA 1.466 57.253 55.803 -0.026 0.000 1.006 904 Q CB -1.965 26.755 28.738 -0.031 0.000 1.437 904 Q HN 1.286 nan 8.270 nan 0.000 0.514 905 G N -1.185 107.599 108.800 -0.026 0.000 3.126 905 G HA2 0.405 4.365 3.960 -0.000 0.000 0.224 905 G HA3 0.405 4.365 3.960 -0.000 0.000 0.224 905 G C 0.911 175.799 174.900 -0.021 0.000 1.142 905 G CA 0.904 45.987 45.100 -0.028 0.000 0.759 905 G HN 0.794 nan 8.290 nan 0.000 0.550 906 G N -0.509 108.281 108.800 -0.018 0.000 2.578 906 G HA2 0.041 4.001 3.960 -0.000 0.000 0.284 906 G HA3 0.041 4.001 3.960 -0.000 0.000 0.284 906 G C 0.181 175.077 174.900 -0.006 0.000 1.283 906 G CA 1.064 46.157 45.100 -0.012 0.000 0.944 906 G HN 1.550 nan 8.290 nan 0.000 0.558 907 V N -3.203 116.709 119.914 -0.003 0.000 3.160 907 V HA 0.803 4.923 4.120 -0.000 0.000 0.310 907 V C 0.501 176.596 176.094 0.003 0.000 1.181 907 V CA -1.321 60.980 62.300 0.000 0.000 1.047 907 V CB 1.779 33.602 31.823 0.000 0.000 1.068 907 V HN 1.058 nan 8.190 nan 0.000 0.441 908 L N 1.898 123.124 121.223 0.005 0.000 2.367 908 L HA 0.407 4.747 4.340 -0.000 0.000 0.275 908 L C -2.102 174.772 176.870 0.006 0.000 1.129 908 L CA -1.278 53.566 54.840 0.007 0.000 0.839 908 L CB 0.746 42.810 42.059 0.007 0.000 1.133 908 L HN 0.517 nan 8.230 nan 0.000 0.453 909 P HA 0.024 nan 4.420 nan 0.000 0.260 909 P C -0.915 176.388 177.300 0.005 0.000 1.185 909 P CA 0.452 63.556 63.100 0.006 0.000 0.763 909 P CB 0.279 31.983 31.700 0.007 0.000 0.776 910 N N 3.562 122.264 118.700 0.004 0.000 2.777 910 N HA 0.293 5.033 4.740 -0.000 0.000 0.260 910 N C -1.973 173.539 175.510 0.003 0.000 1.113 910 N CA -0.380 52.672 53.050 0.004 0.000 0.996 910 N CB 0.502 38.991 38.487 0.004 0.000 1.584 910 N HN -0.044 nan 8.380 nan 0.000 0.573 911 I N 2.170 122.742 120.570 0.003 0.000 2.465 911 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 911 I C 0.135 176.254 176.117 0.002 0.000 1.014 911 I CA -0.584 60.718 61.300 0.002 0.000 1.093 911 I CB 1.805 39.806 38.000 0.002 0.000 1.267 911 I HN 0.327 nan 8.210 nan 0.000 0.431 912 Q N 3.643 123.444 119.800 0.002 0.000 2.337 912 Q HA 0.176 4.516 4.340 -0.000 0.000 0.270 912 Q C 1.144 177.145 176.000 0.002 0.000 1.002 912 Q CA 0.124 55.928 55.803 0.002 0.000 0.888 912 Q CB 0.822 29.561 28.738 0.002 0.000 1.222 912 Q HN 0.763 nan 8.270 nan 0.000 0.400 913 S N 1.734 117.435 115.700 0.002 0.000 2.359 913 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 913 S C 1.883 176.484 174.600 0.001 0.000 1.039 913 S CA 1.685 59.886 58.200 0.002 0.000 1.042 913 S CB -0.539 62.662 63.200 0.002 0.000 0.915 913 S HN 0.706 nan 8.310 nan 0.000 0.439 914 V N 1.086 121.000 119.914 0.001 0.000 2.764 914 V HA -0.122 3.997 4.120 -0.000 0.000 0.261 914 V C 1.509 177.604 176.094 0.001 0.000 1.108 914 V CA 1.656 63.957 62.300 0.001 0.000 1.129 914 V CB -0.879 30.945 31.823 0.001 0.000 0.701 914 V HN 0.518 nan 8.190 nan 0.000 0.495 915 L N -0.586 120.638 121.223 0.001 0.000 2.375 915 L HA 0.265 4.605 4.340 -0.000 0.000 0.215 915 L C 1.212 178.083 176.870 0.001 0.000 1.108 915 L CA 0.103 54.944 54.840 0.001 0.000 0.830 915 L CB -0.183 41.877 42.059 0.001 0.000 0.959 915 L HN 0.304 nan 8.230 nan 0.000 0.457 916 L N 0.479 121.703 121.223 0.001 0.000 2.452 916 L HA 0.177 4.517 4.340 -0.000 0.000 0.267 916 L C -1.734 175.137 176.870 0.001 0.000 1.188 916 L CA -1.656 53.185 54.840 0.001 0.000 0.821 916 L CB -0.426 41.634 42.059 0.001 0.000 1.102 916 L HN -0.179 nan 8.230 nan 0.000 0.470 917 P HA 0.124 nan 4.420 nan 0.000 0.272 917 P C -0.146 177.155 177.300 0.001 0.000 1.230 917 P CA -0.032 63.069 63.100 0.001 0.000 0.788 917 P CB 0.629 32.330 31.700 0.001 0.000 0.949 918 K N -0.453 119.948 120.400 0.001 0.000 1.279 918 K HA -0.261 4.059 4.320 -0.000 0.000 0.731 918 K C 0.261 176.861 176.600 0.001 0.000 1.968 918 K CA 1.634 57.921 56.287 0.001 0.000 1.135 918 K CB -0.811 31.690 32.500 0.001 0.000 2.074 918 K HN 0.590 nan 8.250 nan 0.000 0.473 919 K N -1.193 119.207 120.400 0.001 0.000 2.954 919 K HA 0.132 4.452 4.320 -0.000 0.000 0.274 919 K C -0.059 176.541 176.600 0.001 0.000 1.929 919 K CA 0.279 56.567 56.287 0.001 0.000 1.134 919 K CB -1.389 31.111 32.500 0.001 0.000 2.612 919 K HN 0.891 nan 8.250 nan 0.000 0.579 920 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