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 3c1b_1_C DATA FIRST_RESID 814 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 0.000 177.591 177.584 0.011 0.000 1.274 814 A CA 0.000 52.043 52.037 0.010 0.000 0.836 814 A CB 0.000 19.006 19.000 0.009 0.000 0.831 815 K N 1.865 122.273 120.400 0.013 0.000 2.244 815 K HA 0.617 4.937 4.320 0.000 0.000 0.260 815 K C 0.435 177.046 176.600 0.018 0.000 0.951 815 K CA -0.411 55.885 56.287 0.014 0.000 0.826 815 K CB 1.975 34.483 32.500 0.014 0.000 1.108 815 K HN 0.885 nan 8.250 nan 0.000 0.433 816 T N -0.442 114.124 114.554 0.019 0.000 2.903 816 T HA 0.071 4.421 4.350 0.000 0.000 0.314 816 T C 1.149 175.867 174.700 0.029 0.000 1.078 816 T CA -0.258 61.857 62.100 0.024 0.000 1.114 816 T CB 0.844 69.726 68.868 0.023 0.000 0.987 816 T HN 0.548 nan 8.240 nan 0.000 0.548 817 R N 1.143 121.665 120.500 0.037 0.000 2.193 817 R HA -0.060 4.280 4.340 0.000 0.000 0.229 817 R C 2.755 179.079 176.300 0.039 0.000 1.110 817 R CA 1.201 57.325 56.100 0.041 0.000 0.988 817 R CB -0.379 29.954 30.300 0.055 0.000 0.871 817 R HN 0.694 nan 8.270 nan 0.000 0.458 818 S N 0.368 116.093 115.700 0.042 0.000 2.345 818 S HA -0.147 4.323 4.470 0.000 0.000 0.220 818 S C 2.076 176.698 174.600 0.036 0.000 1.031 818 S CA 1.697 59.925 58.200 0.047 0.000 0.996 818 S CB -0.162 63.069 63.200 0.052 0.000 0.882 818 S HN 0.505 nan 8.310 nan 0.000 0.445 819 S N 2.132 117.849 115.700 0.029 0.000 2.382 819 S HA -0.086 4.384 4.470 0.000 0.000 0.228 819 S C 1.754 176.365 174.600 0.019 0.000 1.027 819 S CA 0.815 59.029 58.200 0.023 0.000 0.991 819 S CB -0.419 62.792 63.200 0.019 0.000 0.823 819 S HN 0.400 nan 8.310 nan 0.000 0.469 820 R N 1.241 121.753 120.500 0.020 0.000 2.152 820 R HA 0.119 4.459 4.340 0.000 0.000 0.232 820 R C 2.407 178.715 176.300 0.013 0.000 1.117 820 R CA 1.238 57.348 56.100 0.016 0.000 0.981 820 R CB -0.497 29.815 30.300 0.019 0.000 0.870 820 R HN 0.615 nan 8.270 nan 0.000 0.451 821 A N -0.247 122.582 122.820 0.016 0.000 2.195 821 A HA 0.257 4.577 4.320 0.000 0.000 0.210 821 A C 1.307 178.893 177.584 0.004 0.000 1.165 821 A CA 0.609 52.651 52.037 0.008 0.000 0.806 821 A CB 0.229 19.236 19.000 0.012 0.000 0.847 821 A HN 0.379 nan 8.150 nan 0.000 0.482 822 G N -0.695 108.113 108.800 0.012 0.000 2.182 822 G HA2 -0.181 3.779 3.960 0.000 0.000 0.248 822 G HA3 -0.181 3.779 3.960 0.000 0.000 0.248 822 G C -0.125 174.787 174.900 0.021 0.000 1.042 822 G CA 0.443 45.550 45.100 0.012 0.000 0.775 822 G HN 0.449 nan 8.290 nan 0.000 0.501 823 L N -1.082 120.163 121.223 0.037 0.000 2.322 823 L HA 0.541 4.881 4.340 0.000 0.000 0.269 823 L C 1.248 178.175 176.870 0.095 0.000 1.012 823 L CA -1.284 53.595 54.840 0.065 0.000 0.815 823 L CB 1.453 43.557 42.059 0.076 0.000 1.295 823 L HN -0.036 nan 8.230 nan 0.000 0.438 824 Q N 0.460 120.351 119.800 0.152 0.000 2.259 824 Q HA 0.198 4.538 4.340 0.000 0.000 0.201 824 Q C -0.041 176.073 176.000 0.189 0.000 0.938 824 Q CA 0.622 56.520 55.803 0.159 0.000 0.872 824 Q CB 0.189 29.043 28.738 0.193 0.000 0.971 824 Q HN 0.338 nan 8.270 nan 0.000 0.494 825 F N 3.484 123.440 119.950 0.010 0.000 2.518 825 F HA 0.110 4.637 4.527 0.000 0.000 0.359 825 F C -1.596 174.214 175.800 0.017 0.000 1.118 825 F CA -2.279 55.730 58.000 0.014 0.000 1.287 825 F CB 0.165 39.174 39.000 0.015 0.000 1.132 825 F HN -0.063 nan 8.300 nan 0.000 0.587 826 P HA 0.035 nan 4.420 nan 0.000 0.273 826 P C 0.599 177.954 177.300 0.092 0.000 1.319 826 P CA 0.231 63.360 63.100 0.049 0.000 0.885 826 P CB 0.781 32.475 31.700 -0.011 0.000 1.015 827 V N 4.316 124.285 119.914 0.092 0.000 2.343 827 V HA -0.166 3.954 4.120 0.000 0.000 0.247 827 V C 2.733 178.895 176.094 0.113 0.000 1.051 827 V CA 2.672 65.029 62.300 0.094 0.000 1.036 827 V CB -1.438 30.430 31.823 0.074 0.000 0.654 827 V HN 0.585 nan 8.190 nan 0.000 0.451 828 G N -0.233 108.625 108.800 0.098 0.000 2.421 828 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 828 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 828 G C 1.688 176.651 174.900 0.105 0.000 1.171 828 G CA 1.041 46.205 45.100 0.106 0.000 0.775 828 G HN 0.438 nan 8.290 nan 0.000 0.543 829 R N -0.194 120.352 120.500 0.076 0.000 2.073 829 R HA -0.037 4.303 4.340 0.000 0.000 0.234 829 R C 2.660 179.017 176.300 0.096 0.000 1.134 829 R CA 1.557 57.696 56.100 0.065 0.000 0.952 829 R CB -0.613 29.710 30.300 0.038 0.000 0.850 829 R HN 0.208 nan 8.270 nan 0.000 0.433 830 V N 0.408 120.390 119.914 0.113 0.000 2.407 830 V HA -0.261 3.859 4.120 0.000 0.000 0.248 830 V C 2.303 178.495 176.094 0.163 0.000 1.055 830 V CA 2.143 64.517 62.300 0.124 0.000 1.049 830 V CB -0.793 31.101 31.823 0.118 0.000 0.662 830 V HN 0.494 nan 8.190 nan 0.000 0.455 831 H N 0.678 119.781 119.070 0.054 0.000 2.353 831 H HA -0.132 4.425 4.556 0.000 0.000 0.300 831 H C 2.461 177.822 175.328 0.056 0.000 1.090 831 H CA 2.250 58.328 56.048 0.051 0.000 1.327 831 H CB -0.161 29.627 29.762 0.043 0.000 1.383 831 H HN 0.287 nan 8.280 nan 0.000 0.508 832 R N 0.005 120.593 120.500 0.147 0.000 2.081 832 R HA -0.082 4.258 4.340 0.000 0.000 0.235 832 R C 2.571 178.927 176.300 0.094 0.000 1.131 832 R CA 1.389 57.520 56.100 0.052 0.000 0.960 832 R CB -0.223 30.096 30.300 0.031 0.000 0.856 832 R HN 0.320 nan 8.270 nan 0.000 0.436 833 L N 0.643 121.938 121.223 0.120 0.000 2.131 833 L HA -0.180 4.160 4.340 0.000 0.000 0.210 833 L C 2.403 179.401 176.870 0.213 0.000 1.092 833 L CA 0.957 55.880 54.840 0.138 0.000 0.759 833 L CB -0.309 41.825 42.059 0.125 0.000 0.903 833 L HN 0.273 nan 8.230 nan 0.000 0.435 834 L N -0.738 120.616 121.223 0.219 0.000 2.093 834 L HA -0.171 4.169 4.340 0.000 0.000 0.208 834 L C 2.843 179.905 176.870 0.320 0.000 1.085 834 L CA 1.167 56.178 54.840 0.285 0.000 0.755 834 L CB -0.397 41.771 42.059 0.182 0.000 0.904 834 L HN 0.206 nan 8.230 nan 0.000 0.435 835 R N 0.712 121.335 120.500 0.205 0.000 2.066 835 R HA -0.168 4.172 4.340 0.000 0.000 0.232 835 R C 2.101 178.447 176.300 0.076 0.000 1.131 835 R CA 1.580 57.753 56.100 0.123 0.000 0.955 835 R CB -0.247 30.076 30.300 0.039 0.000 0.851 835 R HN 0.385 nan 8.270 nan 0.000 0.432 836 K N 0.034 120.474 120.400 0.066 0.000 2.487 836 K HA 0.059 4.379 4.320 0.000 0.000 0.192 836 K C 1.399 177.986 176.600 -0.023 0.000 1.027 836 K CA 1.001 57.299 56.287 0.018 0.000 1.054 836 K CB 0.504 33.016 32.500 0.019 0.000 0.824 836 K HN 0.111 nan 8.250 nan 0.000 0.510 837 G N 1.067 109.854 108.800 -0.021 0.000 3.042 837 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 837 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 837 G C -0.431 174.072 174.900 -0.661 0.000 1.166 837 G CA -0.386 44.534 45.100 -0.299 0.000 0.767 837 G HN 0.492 nan 8.290 nan 0.000 0.546 838 N N -1.383 117.122 118.700 -0.325 0.000 2.727 838 N HA -0.201 4.539 4.740 0.000 0.000 0.251 838 N C 0.238 175.553 175.510 -0.325 0.000 1.040 838 N CA 0.478 53.379 53.050 -0.249 0.000 0.712 838 N CB -1.507 36.854 38.487 -0.209 0.000 0.912 838 N HN 0.551 nan 8.380 nan 0.000 0.545 839 Y N -1.043 119.270 120.300 0.020 0.000 2.436 839 Y HA 0.483 5.034 4.550 0.000 0.000 0.288 839 Y C 1.406 177.314 175.900 0.014 0.000 1.112 839 Y CA 0.755 58.866 58.100 0.017 0.000 1.220 839 Y CB 0.563 39.035 38.460 0.021 0.000 1.073 839 Y HN 0.388 nan 8.280 nan 0.000 0.552 840 A N -0.571 122.339 122.820 0.151 0.000 2.586 840 A HA 0.290 4.610 4.320 0.000 0.000 0.290 840 A C 0.516 178.139 177.584 0.065 0.000 1.086 840 A CA -0.336 51.755 52.037 0.090 0.000 0.665 840 A CB 0.670 19.723 19.000 0.088 0.000 1.279 840 A HN 0.145 nan 8.150 nan 0.000 0.423 841 E N -0.073 120.154 120.200 0.044 0.000 2.077 841 E HA -0.118 4.232 4.350 0.000 0.000 0.193 841 E C 0.348 176.975 176.600 0.044 0.000 0.989 841 E CA 1.188 57.608 56.400 0.034 0.000 0.800 841 E CB 0.052 29.766 29.700 0.024 0.000 0.746 841 E HN 0.538 nan 8.360 nan 0.000 0.452 842 R N -0.560 119.971 120.500 0.052 0.000 2.750 842 R HA 0.535 4.875 4.340 0.000 0.000 0.281 842 R C -1.507 174.842 176.300 0.081 0.000 0.972 842 R CA -0.808 55.330 56.100 0.063 0.000 0.912 842 R CB 2.733 33.062 30.300 0.047 0.000 1.187 842 R HN -0.126 nan 8.270 nan 0.000 0.464 843 V N 1.721 121.706 119.914 0.119 0.000 2.443 843 V HA 0.454 4.574 4.120 0.000 0.000 0.293 843 V C 0.483 176.641 176.094 0.107 0.000 1.021 843 V CA -0.832 61.545 62.300 0.127 0.000 0.848 843 V CB 1.707 33.667 31.823 0.228 0.000 0.998 843 V HN 0.958 nan 8.190 nan 0.000 0.424 844 G N 2.887 111.697 108.800 0.016 0.000 2.664 844 G HA2 0.391 4.351 3.960 0.000 0.000 0.242 844 G HA3 0.391 4.351 3.960 0.000 0.000 0.242 844 G C 1.104 175.949 174.900 -0.092 0.000 1.225 844 G CA 0.264 45.359 45.100 -0.009 0.000 0.849 844 G HN 1.020 nan 8.290 nan 0.000 0.581 845 A N 0.597 123.390 122.820 -0.045 0.000 1.930 845 A HA 0.089 4.409 4.320 0.000 0.000 0.217 845 A C 2.534 180.053 177.584 -0.108 0.000 1.175 845 A CA 2.128 54.121 52.037 -0.074 0.000 0.627 845 A CB -0.703 18.305 19.000 0.014 0.000 0.815 845 A HN 1.038 nan 8.150 nan 0.000 0.443 846 G N -0.865 107.900 108.800 -0.058 0.000 2.484 846 G HA2 0.152 4.112 3.960 0.000 0.000 0.218 846 G HA3 0.152 4.112 3.960 0.000 0.000 0.218 846 G C 1.600 176.486 174.900 -0.024 0.000 1.130 846 G CA 1.151 46.238 45.100 -0.020 0.000 0.784 846 G HN 0.704 nan 8.290 nan 0.000 0.543 847 A N 2.174 124.939 122.820 -0.091 0.000 1.859 847 A HA -0.041 4.279 4.320 0.000 0.000 0.217 847 A C 1.019 178.564 177.584 -0.066 0.000 1.198 847 A CA 2.055 54.037 52.037 -0.093 0.000 0.629 847 A CB -1.244 17.683 19.000 -0.122 0.000 0.830 847 A HN 0.399 nan 8.150 nan 0.000 0.446 848 P HA -0.068 nan 4.420 nan 0.000 0.220 848 P C 1.594 178.895 177.300 0.002 0.000 1.148 848 P CA 1.376 64.429 63.100 -0.078 0.000 0.803 848 P CB -0.198 31.407 31.700 -0.159 0.000 0.782 849 V N -0.603 119.311 119.914 -0.000 0.000 2.261 849 V HA -0.251 3.869 4.120 0.000 0.000 0.246 849 V C 2.628 178.753 176.094 0.051 0.000 1.047 849 V CA 1.792 64.109 62.300 0.028 0.000 1.015 849 V CB -1.508 30.328 31.823 0.021 0.000 0.642 849 V HN -0.019 nan 8.190 nan 0.000 0.446 850 Y N -0.118 120.154 120.300 -0.048 0.000 2.128 850 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 850 Y C 2.345 178.217 175.900 -0.047 0.000 1.154 850 Y CA 1.995 60.065 58.100 -0.049 0.000 1.149 850 Y CB -0.078 38.349 38.460 -0.055 0.000 0.976 850 Y HN 0.217 nan 8.280 nan 0.000 0.505 851 L N 0.386 121.732 121.223 0.206 0.000 2.017 851 L HA -0.124 4.216 4.340 0.000 0.000 0.208 851 L C 2.431 179.335 176.870 0.056 0.000 1.073 851 L CA 2.126 57.035 54.840 0.116 0.000 0.745 851 L CB -1.328 40.762 42.059 0.051 0.000 0.894 851 L HN 0.234 nan 8.230 nan 0.000 0.432 852 A N -0.477 122.380 122.820 0.061 0.000 1.940 852 A HA -0.147 4.173 4.320 0.000 0.000 0.219 852 A C 2.446 180.006 177.584 -0.040 0.000 1.176 852 A CA 1.960 54.045 52.037 0.080 0.000 0.631 852 A CB -1.167 17.911 19.000 0.129 0.000 0.814 852 A HN 0.596 nan 8.150 nan 0.000 0.446 853 A N -0.720 122.062 122.820 -0.064 0.000 1.898 853 A HA 0.035 4.355 4.320 0.000 0.000 0.216 853 A C 2.219 179.717 177.584 -0.143 0.000 1.181 853 A CA 1.707 53.666 52.037 -0.129 0.000 0.620 853 A CB -0.826 18.060 19.000 -0.190 0.000 0.819 853 A HN 0.384 nan 8.150 nan 0.000 0.442 854 V N 0.245 120.096 119.914 -0.105 0.000 2.358 854 V HA -0.229 3.891 4.120 0.000 0.000 0.246 854 V C 2.552 178.608 176.094 -0.064 0.000 1.047 854 V CA 1.789 64.071 62.300 -0.030 0.000 1.035 854 V CB -0.743 31.104 31.823 0.040 0.000 0.658 854 V HN 0.558 nan 8.190 nan 0.000 0.452 855 L N -0.171 120.952 121.223 -0.167 0.000 2.017 855 L HA -0.222 4.118 4.340 0.000 0.000 0.208 855 L C 2.598 179.038 176.870 -0.717 0.000 1.073 855 L CA 2.132 56.790 54.840 -0.303 0.000 0.745 855 L CB -0.626 41.323 42.059 -0.184 0.000 0.894 855 L HN 0.423 nan 8.230 nan 0.000 0.432 856 E N -0.259 119.314 120.200 -1.045 0.000 2.077 856 E HA -0.295 4.055 4.350 0.000 0.000 0.193 856 E C 2.222 178.566 176.600 -0.426 0.000 0.989 856 E CA 1.475 57.203 56.400 -1.119 0.000 0.800 856 E CB -0.210 29.120 29.700 -0.616 0.000 0.746 856 E HN 0.440 nan 8.360 nan 0.000 0.452 857 Y N 1.116 121.221 120.300 -0.324 0.000 2.128 857 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 857 Y C 1.841 177.652 175.900 -0.149 0.000 1.154 857 Y CA 1.741 59.728 58.100 -0.189 0.000 1.149 857 Y CB -0.278 38.088 38.460 -0.157 0.000 0.976 857 Y HN 0.033 nan 8.280 nan 0.000 0.505 858 L N -0.305 120.688 121.223 -0.383 0.000 2.093 858 L HA -0.163 4.177 4.340 0.000 0.000 0.208 858 L C 2.733 179.428 176.870 -0.291 0.000 1.085 858 L CA 1.774 56.383 54.840 -0.385 0.000 0.755 858 L CB -1.034 40.937 42.059 -0.146 0.000 0.904 858 L HN 0.412 nan 8.230 nan 0.000 0.435 859 T N -2.064 112.353 114.554 -0.229 0.000 2.867 859 T HA -0.088 4.262 4.350 0.000 0.000 0.268 859 T C 1.943 176.578 174.700 -0.109 0.000 1.057 859 T CA 0.954 62.993 62.100 -0.101 0.000 1.136 859 T CB -0.155 68.744 68.868 0.051 0.000 0.874 859 T HN 0.277 nan 8.240 nan 0.000 0.466 860 A N 1.466 124.185 122.820 -0.169 0.000 1.902 860 A HA -0.055 4.265 4.320 0.000 0.000 0.217 860 A C 2.289 179.769 177.584 -0.173 0.000 1.181 860 A CA 2.058 54.015 52.037 -0.133 0.000 0.623 860 A CB -0.964 17.959 19.000 -0.129 0.000 0.818 860 A HN 0.597 nan 8.150 nan 0.000 0.443 861 E N 0.013 120.026 120.200 -0.311 0.000 2.051 861 E HA -0.155 4.195 4.350 0.000 0.000 0.192 861 E C 1.765 178.273 176.600 -0.153 0.000 0.991 861 E CA 1.478 57.709 56.400 -0.282 0.000 0.799 861 E CB -0.343 29.084 29.700 -0.456 0.000 0.748 861 E HN 0.600 nan 8.360 nan 0.000 0.449 862 I N -0.303 120.188 120.570 -0.132 0.000 2.353 862 I HA -0.192 3.978 4.170 0.000 0.000 0.248 862 I C 1.869 177.962 176.117 -0.040 0.000 1.119 862 I CA 0.788 62.047 61.300 -0.068 0.000 1.417 862 I CB 0.065 38.035 38.000 -0.049 0.000 1.078 862 I HN 0.169 nan 8.210 nan 0.000 0.421 863 L N 0.453 121.653 121.223 -0.039 0.000 2.141 863 L HA -0.201 4.139 4.340 0.000 0.000 0.209 863 L C 2.468 179.324 176.870 -0.024 0.000 1.094 863 L CA 1.185 56.016 54.840 -0.017 0.000 0.763 863 L CB -0.603 41.454 42.059 -0.004 0.000 0.908 863 L HN 0.288 nan 8.230 nan 0.000 0.437 864 E N 1.019 121.195 120.200 -0.040 0.000 2.031 864 E HA -0.211 4.139 4.350 0.000 0.000 0.193 864 E C 2.153 178.734 176.600 -0.032 0.000 0.994 864 E CA 1.542 57.920 56.400 -0.036 0.000 0.800 864 E CB -0.270 29.403 29.700 -0.045 0.000 0.752 864 E HN 0.373 nan 8.360 nan 0.000 0.447 865 L N -0.144 121.059 121.223 -0.034 0.000 2.093 865 L HA -0.052 4.288 4.340 0.000 0.000 0.208 865 L C 2.546 179.406 176.870 -0.017 0.000 1.085 865 L CA 0.998 55.824 54.840 -0.024 0.000 0.755 865 L CB -0.571 41.474 42.059 -0.023 0.000 0.904 865 L HN 0.220 nan 8.230 nan 0.000 0.435 866 A N 0.471 123.287 122.820 -0.007 0.000 1.898 866 A HA -0.083 4.237 4.320 0.000 0.000 0.216 866 A C 2.423 179.990 177.584 -0.028 0.000 1.181 866 A CA 1.592 53.639 52.037 0.017 0.000 0.620 866 A CB -1.218 17.807 19.000 0.041 0.000 0.819 866 A HN 0.415 nan 8.150 nan 0.000 0.442 867 G N -0.040 108.738 108.800 -0.037 0.000 2.422 867 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 867 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 867 G C 1.384 176.226 174.900 -0.095 0.000 1.146 867 G CA 1.119 46.179 45.100 -0.067 0.000 0.769 867 G HN 0.520 nan 8.290 nan 0.000 0.547 868 N N 1.292 119.951 118.700 -0.068 0.000 2.142 868 N HA -0.044 4.696 4.740 0.000 0.000 0.186 868 N C 2.503 177.958 175.510 -0.091 0.000 1.023 868 N CA 1.285 54.296 53.050 -0.066 0.000 0.852 868 N CB -0.624 37.839 38.487 -0.040 0.000 0.998 868 N HN 0.291 nan 8.380 nan 0.000 0.424 869 A N 0.931 123.698 122.820 -0.088 0.000 1.940 869 A HA -0.022 4.298 4.320 0.000 0.000 0.219 869 A C 2.343 179.760 177.584 -0.278 0.000 1.176 869 A CA 1.997 53.982 52.037 -0.088 0.000 0.631 869 A CB -0.878 18.132 19.000 0.017 0.000 0.814 869 A HN 0.323 nan 8.150 nan 0.000 0.446 870 A N 0.944 123.451 122.820 -0.522 0.000 1.858 870 A HA -0.204 4.116 4.320 0.000 0.000 0.216 870 A C 2.239 179.615 177.584 -0.346 0.000 1.190 870 A CA 1.958 53.486 52.037 -0.849 0.000 0.617 870 A CB -0.597 18.035 19.000 -0.613 0.000 0.827 870 A HN 0.735 nan 8.150 nan 0.000 0.443 871 R N -0.617 119.765 120.500 -0.198 0.000 2.096 871 R HA -0.129 4.211 4.340 0.000 0.000 0.235 871 R C 1.212 177.463 176.300 -0.080 0.000 1.127 871 R CA 1.651 57.686 56.100 -0.108 0.000 0.968 871 R CB -0.810 29.446 30.300 -0.074 0.000 0.861 871 R HN 0.307 nan 8.270 nan 0.000 0.440 872 D N 1.097 121.448 120.400 -0.081 0.000 2.149 872 D HA -0.122 4.518 4.640 0.000 0.000 0.198 872 D C 0.832 177.114 176.300 -0.029 0.000 0.990 872 D CA 1.023 54.996 54.000 -0.044 0.000 0.839 872 D CB -0.268 40.513 40.800 -0.032 0.000 0.948 872 D HN 0.366 nan 8.370 nan 0.000 0.460 873 N N 0.736 119.413 118.700 -0.040 0.000 2.313 873 N HA 0.009 4.749 4.740 0.000 0.000 0.207 873 N C -0.236 175.278 175.510 0.008 0.000 1.141 873 N CA 0.047 53.104 53.050 0.012 0.000 0.830 873 N CB 0.523 39.066 38.487 0.094 0.000 1.008 873 N HN 0.202 nan 8.380 nan 0.000 0.481 874 K N 0.414 120.802 120.400 -0.020 0.000 3.096 874 K HA -0.161 4.159 4.320 0.000 0.000 0.266 874 K C -0.621 175.975 176.600 -0.006 0.000 1.043 874 K CA 0.853 57.132 56.287 -0.013 0.000 0.758 874 K CB -0.736 31.764 32.500 0.000 0.000 1.260 874 K HN 0.150 nan 8.250 nan 0.000 0.481 875 K N -0.547 119.836 120.400 -0.027 0.000 2.318 875 K HA 0.298 4.618 4.320 0.000 0.000 0.249 875 K C 0.807 177.388 176.600 -0.032 0.000 0.942 875 K CA -0.657 55.630 56.287 -0.001 0.000 0.808 875 K CB 1.843 34.387 32.500 0.073 0.000 1.189 875 K HN -0.110 nan 8.250 nan 0.000 0.428 876 T N 0.435 114.989 114.554 -0.001 0.000 3.037 876 T HA 0.056 4.406 4.350 0.000 0.000 0.252 876 T C 0.596 175.300 174.700 0.006 0.000 1.073 876 T CA 0.465 62.561 62.100 -0.007 0.000 1.091 876 T CB 0.234 69.103 68.868 0.001 0.000 0.935 876 T HN 0.288 nan 8.240 nan 0.000 0.488 877 R N 1.559 122.083 120.500 0.040 0.000 2.295 877 R HA 0.454 4.794 4.340 0.000 0.000 0.324 877 R C -0.894 175.495 176.300 0.147 0.000 0.968 877 R CA -0.525 55.614 56.100 0.066 0.000 0.837 877 R CB 0.422 30.756 30.300 0.057 0.000 1.133 877 R HN 0.218 nan 8.270 nan 0.000 0.450 878 I N 7.165 127.819 120.570 0.139 0.000 2.598 878 I HA 0.054 4.224 4.170 0.000 0.000 0.284 878 I C 0.739 176.972 176.117 0.193 0.000 1.140 878 I CA 0.267 61.731 61.300 0.272 0.000 1.420 878 I CB 0.357 38.438 38.000 0.136 0.000 1.387 878 I HN 0.554 nan 8.210 nan 0.000 0.553 879 I N 4.333 124.984 120.570 0.134 0.000 3.133 879 I HA 0.494 4.664 4.170 0.000 0.000 0.311 879 I C -2.228 173.815 176.117 -0.124 0.000 1.072 879 I CA -2.427 58.822 61.300 -0.084 0.000 1.015 879 I CB 1.108 38.995 38.000 -0.189 0.000 1.233 879 I HN 0.204 nan 8.210 nan 0.000 0.473 880 P HA -0.197 nan 4.420 nan 0.000 0.216 880 P C 1.517 178.762 177.300 -0.091 0.000 1.153 880 P CA 1.774 64.833 63.100 -0.068 0.000 0.858 880 P CB -0.060 31.609 31.700 -0.051 0.000 0.789 881 R N -0.670 119.728 120.500 -0.171 0.000 2.127 881 R HA -0.190 4.150 4.340 0.000 0.000 0.238 881 R C 1.977 178.219 176.300 -0.097 0.000 1.134 881 R CA 1.791 57.800 56.100 -0.152 0.000 0.975 881 R CB -1.149 29.035 30.300 -0.194 0.000 0.865 881 R HN 0.327 nan 8.270 nan 0.000 0.447 882 H N -0.303 118.766 119.070 -0.002 0.000 2.428 882 H HA 0.002 4.558 4.556 0.000 0.000 0.296 882 H C 1.950 177.275 175.328 -0.005 0.000 1.062 882 H CA 1.343 57.389 56.048 -0.003 0.000 1.350 882 H CB 0.073 29.833 29.762 -0.003 0.000 1.403 882 H HN 0.133 nan 8.280 nan 0.000 0.533 883 L N 0.347 121.622 121.223 0.087 0.000 2.056 883 L HA -0.208 4.132 4.340 0.000 0.000 0.207 883 L C 2.648 179.535 176.870 0.029 0.000 1.078 883 L CA 1.290 56.159 54.840 0.047 0.000 0.749 883 L CB -0.283 41.792 42.059 0.026 0.000 0.901 883 L HN 0.286 nan 8.230 nan 0.000 0.433 884 Q N 0.577 120.387 119.800 0.016 0.000 2.079 884 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 884 Q C 2.178 178.189 176.000 0.018 0.000 0.974 884 Q CA 1.602 57.411 55.803 0.010 0.000 0.840 884 Q CB -0.259 28.478 28.738 -0.002 0.000 0.898 884 Q HN 0.431 nan 8.270 nan 0.000 0.430 885 L N -0.076 121.167 121.223 0.033 0.000 2.046 885 L HA -0.167 4.173 4.340 0.000 0.000 0.208 885 L C 2.461 179.349 176.870 0.030 0.000 1.077 885 L CA 1.110 55.973 54.840 0.037 0.000 0.747 885 L CB -0.749 41.349 42.059 0.065 0.000 0.896 885 L HN 0.381 nan 8.230 nan 0.000 0.432 886 A N -0.530 122.310 122.820 0.033 0.000 1.898 886 A HA -0.130 4.190 4.320 0.000 0.000 0.216 886 A C 2.315 179.903 177.584 0.007 0.000 1.181 886 A CA 1.658 53.706 52.037 0.017 0.000 0.620 886 A CB -0.723 18.286 19.000 0.015 0.000 0.819 886 A HN 0.186 nan 8.150 nan 0.000 0.442 887 V N 0.268 120.187 119.914 0.008 0.000 2.307 887 V HA -0.182 3.938 4.120 0.000 0.000 0.245 887 V C 2.612 178.708 176.094 0.004 0.000 1.045 887 V CA 1.885 64.186 62.300 0.002 0.000 1.024 887 V CB -0.737 31.088 31.823 0.003 0.000 0.651 887 V HN 0.446 nan 8.190 nan 0.000 0.449 888 R N 0.504 121.008 120.500 0.007 0.000 2.189 888 R HA 0.018 4.358 4.340 0.000 0.000 0.218 888 R C 1.626 177.930 176.300 0.006 0.000 1.074 888 R CA 0.584 56.688 56.100 0.006 0.000 0.991 888 R CB -0.873 29.431 30.300 0.007 0.000 0.883 888 R HN 0.509 nan 8.270 nan 0.000 0.457 889 N N 1.036 119.740 118.700 0.007 0.000 2.398 889 N HA -0.062 4.678 4.740 0.000 0.000 0.188 889 N C -0.539 174.973 175.510 0.004 0.000 1.122 889 N CA 0.305 53.359 53.050 0.006 0.000 0.866 889 N CB 0.235 38.727 38.487 0.007 0.000 0.970 889 N HN 0.212 nan 8.380 nan 0.000 0.462 890 D N 0.320 120.722 120.400 0.003 0.000 2.392 890 D HA 0.135 4.775 4.640 0.000 0.000 0.228 890 D C 0.859 177.161 176.300 0.004 0.000 1.074 890 D CA -0.322 53.679 54.000 0.001 0.000 0.838 890 D CB 1.344 42.142 40.800 -0.003 0.000 1.067 890 D HN -0.075 nan 8.370 nan 0.000 0.511 891 E N 2.162 122.365 120.200 0.005 0.000 2.048 891 E HA -0.278 4.072 4.350 0.000 0.000 0.202 891 E C 1.164 177.768 176.600 0.008 0.000 1.021 891 E CA 1.541 57.945 56.400 0.007 0.000 0.825 891 E CB 0.207 29.912 29.700 0.007 0.000 0.756 891 E HN 0.658 nan 8.360 nan 0.000 0.454 892 E N 0.323 120.529 120.200 0.010 0.000 2.072 892 E HA -0.145 4.205 4.350 0.000 0.000 0.191 892 E C 2.330 178.937 176.600 0.010 0.000 0.985 892 E CA 0.647 57.056 56.400 0.014 0.000 0.801 892 E CB -0.077 29.636 29.700 0.022 0.000 0.750 892 E HN 0.249 nan 8.360 nan 0.000 0.452 893 L N 1.234 122.460 121.223 0.004 0.000 2.093 893 L HA -0.179 4.161 4.340 0.000 0.000 0.208 893 L C 2.416 179.287 176.870 0.002 0.000 1.085 893 L CA 0.964 55.803 54.840 -0.002 0.000 0.755 893 L CB -0.392 41.660 42.059 -0.011 0.000 0.904 893 L HN 0.151 nan 8.230 nan 0.000 0.435 894 N N 0.521 119.223 118.700 0.003 0.000 2.104 894 N HA -0.257 4.483 4.740 0.000 0.000 0.190 894 N C 1.789 177.302 175.510 0.006 0.000 1.024 894 N CA 1.452 54.505 53.050 0.005 0.000 0.853 894 N CB 0.014 38.504 38.487 0.005 0.000 1.008 894 N HN 0.000 nan 8.380 nan 0.000 0.424 895 K N 0.319 120.723 120.400 0.008 0.000 2.057 895 K HA -0.023 4.297 4.320 0.000 0.000 0.206 895 K C 1.850 178.456 176.600 0.010 0.000 1.050 895 K CA 0.847 57.140 56.287 0.009 0.000 0.935 895 K CB -0.835 31.671 32.500 0.010 0.000 0.715 895 K HN 0.286 nan 8.250 nan 0.000 0.439 896 L N 0.322 121.551 121.223 0.011 0.000 2.131 896 L HA 0.070 4.410 4.340 0.000 0.000 0.210 896 L C 1.092 177.968 176.870 0.010 0.000 1.092 896 L CA 1.640 56.487 54.840 0.012 0.000 0.759 896 L CB -0.069 41.998 42.059 0.012 0.000 0.903 896 L HN 0.206 nan 8.230 nan 0.000 0.435 897 L N -0.547 120.681 121.223 0.008 0.000 2.984 897 L HA 0.283 4.623 4.340 0.000 0.000 0.246 897 L C 1.885 178.760 176.870 0.008 0.000 1.268 897 L CA 0.273 55.118 54.840 0.008 0.000 1.054 897 L CB -0.562 41.501 42.059 0.006 0.000 1.393 897 L HN 0.279 nan 8.230 nan 0.000 0.532 898 G N 0.433 109.238 108.800 0.008 0.000 2.448 898 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 898 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 898 G C 1.370 176.274 174.900 0.007 0.000 1.127 898 G CA 0.319 45.424 45.100 0.007 0.000 0.766 898 G HN 0.222 nan 8.290 nan 0.000 0.552 899 R N -0.091 120.414 120.500 0.009 0.000 2.696 899 R HA 0.365 4.705 4.340 0.000 0.000 0.355 899 R C -0.769 175.536 176.300 0.009 0.000 1.138 899 R CA -0.173 55.932 56.100 0.009 0.000 1.059 899 R CB 0.453 30.759 30.300 0.010 0.000 1.380 899 R HN 0.193 nan 8.270 nan 0.000 0.578 900 V N 0.755 120.674 119.914 0.009 0.000 2.628 900 V HA 0.409 4.529 4.120 0.000 0.000 0.306 900 V C 0.084 176.182 176.094 0.007 0.000 1.045 900 V CA -0.486 61.819 62.300 0.009 0.000 0.905 900 V CB 2.410 34.239 31.823 0.010 0.000 0.997 900 V HN 0.092 nan 8.190 nan 0.000 0.436 901 T N 5.653 120.211 114.554 0.006 0.000 2.772 901 T HA 0.564 4.914 4.350 0.000 0.000 0.288 901 T C -0.206 174.496 174.700 0.003 0.000 0.994 901 T CA -0.097 62.006 62.100 0.004 0.000 0.951 901 T CB 0.630 69.500 68.868 0.003 0.000 0.933 901 T HN 0.370 nan 8.240 nan 0.000 0.447 902 I N 3.279 123.850 120.570 0.001 0.000 2.301 902 I HA 0.370 4.540 4.170 0.000 0.000 0.292 902 I C 1.035 177.149 176.117 -0.005 0.000 1.046 902 I CA -0.751 60.549 61.300 -0.001 0.000 1.282 902 I CB 0.738 38.737 38.000 -0.001 0.000 1.409 902 I HN 0.661 nan 8.210 nan 0.000 0.484 903 A N 6.225 129.042 122.820 -0.005 0.000 2.531 903 A HA 0.055 4.375 4.320 0.000 0.000 0.236 903 A C 0.931 178.506 177.584 -0.015 0.000 1.062 903 A CA 0.041 52.073 52.037 -0.008 0.000 0.760 903 A CB 0.158 19.154 19.000 -0.006 0.000 0.995 903 A HN 0.828 nan 8.150 nan 0.000 0.501 904 Q N -0.042 119.747 119.800 -0.018 0.000 2.481 904 Q HA -0.212 4.128 4.340 0.000 0.000 0.272 904 Q C 1.008 176.987 176.000 -0.036 0.000 1.157 904 Q CA 1.341 57.128 55.803 -0.026 0.000 0.935 904 Q CB -2.008 26.712 28.738 -0.030 0.000 1.338 904 Q HN 1.241 nan 8.270 nan 0.000 0.494 905 G N -1.006 107.778 108.800 -0.027 0.000 2.796 905 G HA2 0.368 4.328 3.960 0.000 0.000 0.210 905 G HA3 0.368 4.328 3.960 0.000 0.000 0.210 905 G C 0.890 175.775 174.900 -0.024 0.000 1.146 905 G CA 0.977 46.059 45.100 -0.029 0.000 0.779 905 G HN 0.872 nan 8.290 nan 0.000 0.535 906 G N -0.797 107.992 108.800 -0.019 0.000 2.641 906 G HA2 0.087 4.047 3.960 0.000 0.000 0.254 906 G HA3 0.087 4.047 3.960 0.000 0.000 0.254 906 G C 0.136 175.032 174.900 -0.008 0.000 1.315 906 G CA 0.764 45.856 45.100 -0.013 0.000 0.907 906 G HN 1.547 nan 8.290 nan 0.000 0.572 907 V N -2.727 117.184 119.914 -0.004 0.000 3.155 907 V HA 0.851 4.971 4.120 0.000 0.000 0.313 907 V C 0.652 176.747 176.094 0.002 0.000 1.162 907 V CA -1.271 61.028 62.300 -0.001 0.000 1.048 907 V CB 1.698 33.521 31.823 -0.000 0.000 1.092 907 V HN 1.080 nan 8.190 nan 0.000 0.447 908 L N 1.566 122.792 121.223 0.004 0.000 2.397 908 L HA 0.448 4.788 4.340 0.000 0.000 0.271 908 L C -2.115 174.758 176.870 0.005 0.000 1.148 908 L CA -1.363 53.481 54.840 0.006 0.000 0.825 908 L CB 0.759 42.822 42.059 0.007 0.000 1.117 908 L HN 0.531 nan 8.230 nan 0.000 0.456 909 P HA 0.126 nan 4.420 nan 0.000 0.267 909 P C -1.047 176.256 177.300 0.005 0.000 1.209 909 P CA 0.182 63.285 63.100 0.005 0.000 0.763 909 P CB 0.400 32.104 31.700 0.007 0.000 0.816 910 N N 3.153 121.855 118.700 0.004 0.000 2.777 910 N HA 0.272 5.012 4.740 0.000 0.000 0.260 910 N C -1.864 173.648 175.510 0.003 0.000 1.113 910 N CA -0.277 52.775 53.050 0.003 0.000 0.996 910 N CB 0.671 39.160 38.487 0.003 0.000 1.584 910 N HN 0.115 nan 8.380 nan 0.000 0.573 911 I N 2.294 122.866 120.570 0.003 0.000 2.406 911 I HA 0.317 4.487 4.170 0.000 0.000 0.290 911 I C 0.030 176.149 176.117 0.002 0.000 0.999 911 I CA -0.949 60.352 61.300 0.002 0.000 1.124 911 I CB 1.747 39.748 38.000 0.002 0.000 1.289 911 I HN 0.303 nan 8.210 nan 0.000 0.441 912 Q N 3.724 123.525 119.800 0.002 0.000 2.300 912 Q HA 0.080 4.420 4.340 0.000 0.000 0.280 912 Q C 1.204 177.205 176.000 0.002 0.000 1.033 912 Q CA 0.230 56.034 55.803 0.002 0.000 0.903 912 Q CB 0.921 29.660 28.738 0.002 0.000 1.195 912 Q HN 0.708 nan 8.270 nan 0.000 0.386 913 S N 1.914 117.615 115.700 0.002 0.000 2.378 913 S HA -0.209 4.261 4.470 0.000 0.000 0.229 913 S C 1.834 176.435 174.600 0.001 0.000 1.052 913 S CA 1.927 60.128 58.200 0.002 0.000 1.084 913 S CB -0.493 62.707 63.200 0.002 0.000 0.950 913 S HN 0.704 nan 8.310 nan 0.000 0.440 914 V N 0.331 120.246 119.914 0.001 0.000 2.982 914 V HA -0.049 4.071 4.120 0.000 0.000 0.265 914 V C 1.601 177.696 176.094 0.001 0.000 1.122 914 V CA 1.502 63.803 62.300 0.001 0.000 1.143 914 V CB -1.042 30.782 31.823 0.001 0.000 0.726 914 V HN 0.472 nan 8.190 nan 0.000 0.507 915 L N -0.473 120.751 121.223 0.001 0.000 2.446 915 L HA 0.269 4.609 4.340 0.000 0.000 0.219 915 L C 1.127 177.998 176.870 0.001 0.000 1.116 915 L CA 0.115 54.956 54.840 0.001 0.000 0.844 915 L CB -0.196 41.864 42.059 0.001 0.000 0.970 915 L HN 0.276 nan 8.230 nan 0.000 0.457 916 L N 2.444 123.668 121.223 0.001 0.000 2.453 916 L HA 0.120 4.460 4.340 0.000 0.000 0.272 916 L C -1.469 175.401 176.870 0.001 0.000 1.182 916 L CA -1.536 53.305 54.840 0.001 0.000 0.858 916 L CB -0.172 41.888 42.059 0.001 0.000 1.120 916 L HN -0.035 nan 8.230 nan 0.000 0.474 917 P HA 0.072 nan 4.420 nan 0.000 0.269 917 P C -0.339 176.962 177.300 0.001 0.000 1.217 917 P CA -0.135 62.966 63.100 0.001 0.000 0.783 917 P CB 1.095 32.796 31.700 0.001 0.000 0.898 918 K N -1.320 119.081 120.400 0.001 0.000 2.701 918 K HA -0.081 4.239 4.320 0.000 0.000 0.829 918 K C -0.054 176.546 176.600 0.001 0.000 2.061 918 K CA 0.194 56.482 56.287 0.001 0.000 1.347 918 K CB -0.988 31.512 32.500 0.001 0.000 2.525 918 K HN 0.518 nan 8.250 nan 0.000 0.243 919 K N 0.000 120.400 120.400 0.001 0.000 2.780 919 K HA 0.000 4.320 4.320 0.000 0.000 0.191 919 K CA 0.000 56.288 56.287 0.001 0.000 0.838 919 K CB 0.000 32.500 32.500 0.001 0.000 1.064 919 K HN 0.000 nan 8.250 nan 0.000 0.543