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 3iqt_1_A DATA FIRST_RESID 796 DATA SEQUENCE SNAVNEIVVN PNATLDWQLA LRQAAGKTDL ARDXLQXLLD FLPEVRNKVE DATA SEQUENCE EQLVGENPEG LVDLIHKLHG SCGYSGVPRX KNLCQLIEQQ LRSGTKEEDL DATA SEQUENCE EPELLELLDE XDNVAREASK ILG 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 796 S HA 0.000 nan 4.470 nan 0.000 0.327 796 S C 0.000 174.601 174.600 0.001 0.000 1.055 796 S CA 0.000 58.201 58.200 0.001 0.000 1.107 796 S CB 0.000 63.201 63.200 0.002 0.000 0.593 797 N N 1.494 120.195 118.700 0.001 0.000 2.457 797 N HA 0.133 4.873 4.740 -0.000 0.000 0.180 797 N C 0.781 176.291 175.510 0.001 0.000 1.050 797 N CA 0.896 53.946 53.050 0.001 0.000 0.906 797 N CB -0.400 38.087 38.487 0.001 0.000 0.968 797 N HN 0.751 nan 8.380 nan 0.000 0.445 798 A N 1.237 124.058 122.820 0.002 0.000 2.462 798 A HA 0.398 4.718 4.320 -0.000 0.000 0.243 798 A C 0.629 178.215 177.584 0.002 0.000 1.076 798 A CA -0.353 51.685 52.037 0.002 0.000 0.773 798 A CB 0.377 19.378 19.000 0.002 0.000 1.010 798 A HN 0.059 nan 8.150 nan 0.000 0.493 799 V N 0.506 120.422 119.914 0.003 0.000 3.113 799 V HA 0.659 4.779 4.120 -0.000 0.000 0.316 799 V C -0.082 176.014 176.094 0.004 0.000 1.125 799 V CA -1.199 61.103 62.300 0.004 0.000 1.026 799 V CB 1.741 33.566 31.823 0.004 0.000 1.080 799 V HN 0.890 nan 8.190 nan 0.000 0.444 800 N N 0.906 119.609 118.700 0.005 0.000 2.470 800 N HA 0.246 4.986 4.740 -0.000 0.000 0.268 800 N C 0.260 175.774 175.510 0.006 0.000 1.136 800 N CA 0.348 53.401 53.050 0.006 0.000 0.961 800 N CB 0.971 39.463 38.487 0.008 0.000 1.067 800 N HN 0.863 nan 8.380 nan 0.000 0.468 801 E N 2.322 122.525 120.200 0.005 0.000 2.562 801 E HA 0.217 4.567 4.350 -0.000 0.000 0.214 801 E C -0.240 176.364 176.600 0.006 0.000 0.979 801 E CA -0.146 56.258 56.400 0.005 0.000 1.002 801 E CB 0.456 30.159 29.700 0.004 0.000 1.048 801 E HN 0.591 nan 8.360 nan 0.000 0.488 802 I N 2.238 122.812 120.570 0.006 0.000 2.396 802 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 802 I C -0.293 175.830 176.117 0.009 0.000 1.056 802 I CA -0.355 60.949 61.300 0.007 0.000 1.365 802 I CB 0.960 38.964 38.000 0.007 0.000 1.407 802 I HN -0.216 nan 8.210 nan 0.000 0.509 803 V N 7.457 127.377 119.914 0.009 0.000 2.347 803 V HA 0.052 4.172 4.120 -0.000 0.000 0.280 803 V C 1.016 177.117 176.094 0.011 0.000 1.021 803 V CA -0.510 61.796 62.300 0.011 0.000 0.847 803 V CB 1.500 33.330 31.823 0.012 0.000 0.990 803 V HN 0.727 nan 8.190 nan 0.000 0.444 804 V N 1.648 121.569 119.914 0.012 0.000 2.490 804 V HA 0.029 4.149 4.120 -0.000 0.000 0.250 804 V C 0.796 176.897 176.094 0.011 0.000 1.061 804 V CA 1.543 63.849 62.300 0.011 0.000 1.064 804 V CB -0.433 31.397 31.823 0.011 0.000 0.670 804 V HN 0.877 nan 8.190 nan 0.000 0.461 805 N N -0.772 117.936 118.700 0.013 0.000 2.446 805 N HA 0.299 5.039 4.740 -0.000 0.000 0.272 805 N C -2.815 172.706 175.510 0.017 0.000 1.127 805 N CA -0.934 52.125 53.050 0.014 0.000 0.896 805 N CB 2.190 40.685 38.487 0.015 0.000 1.658 805 N HN -0.161 nan 8.380 nan 0.000 0.483 806 P HA 0.011 nan 4.420 nan 0.000 0.221 806 P C 0.644 177.961 177.300 0.028 0.000 1.145 806 P CA 1.041 64.153 63.100 0.019 0.000 0.795 806 P CB 0.309 32.018 31.700 0.015 0.000 0.775 807 N N -0.753 117.965 118.700 0.031 0.000 2.520 807 N HA -0.055 4.685 4.740 -0.000 0.000 0.185 807 N C 1.520 177.052 175.510 0.036 0.000 1.068 807 N CA 0.889 53.962 53.050 0.040 0.000 0.911 807 N CB -0.691 37.819 38.487 0.039 0.000 0.961 807 N HN 0.043 nan 8.380 nan 0.000 0.446 808 A N -0.871 121.966 122.820 0.028 0.000 2.015 808 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 808 A C 2.208 179.810 177.584 0.030 0.000 1.163 808 A CA 1.519 53.571 52.037 0.026 0.000 0.646 808 A CB -0.511 18.502 19.000 0.021 0.000 0.806 808 A HN 0.236 nan 8.150 nan 0.000 0.448 809 T N -1.326 113.247 114.554 0.032 0.000 2.866 809 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 809 T C 0.095 174.824 174.700 0.049 0.000 1.033 809 T CA 0.990 63.111 62.100 0.035 0.000 1.145 809 T CB -0.073 68.812 68.868 0.028 0.000 0.866 809 T HN 0.230 nan 8.240 nan 0.000 0.434 810 L N 1.827 123.087 121.223 0.061 0.000 2.441 810 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 810 L C -1.986 174.952 176.870 0.113 0.000 0.973 810 L CA -0.648 54.250 54.840 0.096 0.000 0.842 810 L CB 2.078 44.198 42.059 0.102 0.000 1.239 810 L HN -0.141 nan 8.230 nan 0.000 0.406 811 D N 3.888 124.359 120.400 0.119 0.000 2.477 811 D HA 0.070 4.710 4.640 -0.000 0.000 0.239 811 D C 0.426 176.820 176.300 0.156 0.000 1.102 811 D CA -0.290 53.777 54.000 0.112 0.000 0.901 811 D CB 0.488 41.320 40.800 0.053 0.000 1.026 811 D HN 0.727 nan 8.370 nan 0.000 0.515 812 W N 3.432 124.733 121.300 0.001 0.000 2.402 812 W HA -0.136 4.524 4.660 -0.000 0.000 0.286 812 W C 1.129 177.648 176.519 -0.000 0.000 1.221 812 W CA 0.585 57.931 57.345 0.002 0.000 1.257 812 W CB 0.470 29.932 29.460 0.003 0.000 1.120 812 W HN 0.516 nan 8.180 nan 0.000 0.551 813 Q N 0.088 119.907 119.800 0.031 0.000 2.119 813 Q HA -0.233 4.107 4.340 -0.000 0.000 0.201 813 Q C 2.209 178.129 176.000 -0.134 0.000 0.972 813 Q CA 1.449 57.207 55.803 -0.076 0.000 0.847 813 Q CB -0.507 28.231 28.738 0.000 0.000 0.903 813 Q HN 0.210 nan 8.270 nan 0.000 0.433 814 L N 0.873 122.042 121.223 -0.090 0.000 2.017 814 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 814 L C 2.178 178.944 176.870 -0.173 0.000 1.073 814 L CA 2.152 56.932 54.840 -0.101 0.000 0.745 814 L CB -0.901 41.125 42.059 -0.054 0.000 0.894 814 L HN 0.117 nan 8.230 nan 0.000 0.432 815 A N -0.405 122.274 122.820 -0.236 0.000 1.883 815 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 815 A C 2.293 179.599 177.584 -0.464 0.000 1.186 815 A CA 2.215 54.040 52.037 -0.354 0.000 0.624 815 A CB -1.023 17.689 19.000 -0.481 0.000 0.822 815 A HN 0.522 nan 8.150 nan 0.000 0.444 816 L N -1.301 119.558 121.223 -0.607 0.000 2.046 816 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 816 L C 2.730 179.447 176.870 -0.255 0.000 1.077 816 L CA 1.653 56.216 54.840 -0.462 0.000 0.747 816 L CB -0.412 41.392 42.059 -0.425 0.000 0.896 816 L HN 0.376 nan 8.230 nan 0.000 0.432 817 R N 0.117 120.492 120.500 -0.207 0.000 2.159 817 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 817 R C 2.016 178.236 176.300 -0.133 0.000 1.131 817 R CA 1.305 57.322 56.100 -0.139 0.000 0.982 817 R CB -0.178 30.054 30.300 -0.112 0.000 0.868 817 R HN 0.331 nan 8.270 nan 0.000 0.453 818 Q N -1.093 118.614 119.800 -0.155 0.000 2.392 818 Q HA 0.257 4.597 4.340 -0.000 0.000 0.203 818 Q C 0.177 176.104 176.000 -0.122 0.000 0.917 818 Q CA 0.936 56.652 55.803 -0.145 0.000 0.939 818 Q CB 1.003 29.649 28.738 -0.153 0.000 1.063 818 Q HN 0.353 nan 8.270 nan 0.000 0.516 819 A N -0.209 122.535 122.820 -0.126 0.000 2.793 819 A HA 0.612 4.932 4.320 -0.000 0.000 0.301 819 A C 0.771 178.309 177.584 -0.077 0.000 1.172 819 A CA 0.288 52.272 52.037 -0.089 0.000 0.973 819 A CB -0.014 18.916 19.000 -0.116 0.000 1.164 819 A HN 0.136 nan 8.150 nan 0.000 0.542 820 A N -1.142 121.634 122.820 -0.073 0.000 2.826 820 A HA 0.126 4.446 4.320 -0.000 0.000 0.274 820 A C 2.042 179.591 177.584 -0.058 0.000 1.443 820 A CA 1.507 53.511 52.037 -0.056 0.000 0.833 820 A CB -1.935 17.045 19.000 -0.035 0.000 1.023 820 A HN 2.538 nan 8.150 nan 0.000 0.600 821 G N -2.364 106.386 108.800 -0.083 0.000 2.166 821 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 821 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 821 G C -0.025 174.836 174.900 -0.065 0.000 0.986 821 G CA 0.997 46.048 45.100 -0.082 0.000 0.683 821 G HN 1.081 nan 8.290 nan 0.000 0.527 822 K N 0.675 121.038 120.400 -0.062 0.000 2.234 822 K HA 0.510 4.830 4.320 -0.000 0.000 0.277 822 K C 1.469 178.062 176.600 -0.011 0.000 1.038 822 K CA -0.047 56.226 56.287 -0.023 0.000 0.888 822 K CB 1.155 33.648 32.500 -0.012 0.000 1.091 822 K HN 0.093 nan 8.250 nan 0.000 0.467 823 T N 1.427 116.011 114.554 0.050 0.000 2.746 823 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 823 T C 1.280 176.074 174.700 0.157 0.000 1.039 823 T CA 2.025 64.218 62.100 0.155 0.000 1.142 823 T CB -0.072 68.909 68.868 0.188 0.000 0.866 823 T HN 0.666 nan 8.240 nan 0.000 0.444 824 D N 1.340 121.797 120.400 0.094 0.000 2.117 824 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 824 D C 2.129 178.471 176.300 0.070 0.000 0.987 824 D CA 0.731 54.780 54.000 0.081 0.000 0.829 824 D CB -0.757 40.074 40.800 0.052 0.000 0.961 824 D HN 0.285 nan 8.370 nan 0.000 0.460 825 L N 0.880 122.128 121.223 0.042 0.000 2.072 825 L HA 0.162 4.502 4.340 -0.000 0.000 0.205 825 L C 2.447 179.334 176.870 0.028 0.000 1.079 825 L CA 1.753 56.609 54.840 0.027 0.000 0.752 825 L CB -1.074 40.989 42.059 0.006 0.000 0.906 825 L HN 0.117 nan 8.230 nan 0.000 0.436 826 A N -0.261 122.554 122.820 -0.008 0.000 1.933 826 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 826 A C 2.524 180.225 177.584 0.195 0.000 1.175 826 A CA 1.742 53.732 52.037 -0.077 0.000 0.628 826 A CB -0.671 18.020 19.000 -0.514 0.000 0.814 826 A HN 0.518 nan 8.150 nan 0.000 0.444 827 R N 0.187 120.875 120.500 0.314 0.000 2.080 827 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 827 R C 0.038 176.438 176.300 0.166 0.000 1.137 827 R CA 1.629 57.907 56.100 0.297 0.000 0.943 827 R CB -0.502 29.918 30.300 0.199 0.000 0.846 827 R HN 0.429 nan 8.270 nan 0.000 0.431 834 L N 1.039 122.321 121.223 0.098 0.000 2.079 834 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 834 L C 1.517 178.431 176.870 0.074 0.000 1.081 834 L CA 1.831 56.713 54.840 0.071 0.000 0.752 834 L CB -0.597 41.493 42.059 0.051 0.000 0.896 834 L HN 0.396 nan 8.230 nan 0.000 0.433 835 D N -0.782 119.673 120.400 0.090 0.000 2.269 835 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 835 D C 1.796 178.187 176.300 0.152 0.000 0.963 835 D CA 0.881 54.936 54.000 0.091 0.000 0.864 835 D CB 0.083 40.925 40.800 0.071 0.000 0.936 835 D HN 0.226 nan 8.370 nan 0.000 0.505 836 F N 1.063 121.012 119.950 -0.002 0.000 2.387 836 F HA 0.112 4.639 4.527 0.000 0.000 0.294 836 F C 1.909 177.710 175.800 0.003 0.000 1.093 836 F CA 0.344 58.342 58.000 -0.003 0.000 1.420 836 F CB -0.272 38.722 39.000 -0.009 0.000 1.086 836 F HN -0.171 nan 8.300 nan 0.000 0.531 837 L N 0.829 122.006 121.223 -0.076 0.000 2.043 837 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 837 L C -0.443 176.311 176.870 -0.192 0.000 1.075 837 L CA 1.514 56.242 54.840 -0.187 0.000 0.752 837 L CB -2.222 39.800 42.059 -0.061 0.000 0.891 837 L HN 0.110 nan 8.230 nan 0.000 0.432 838 P HA -0.201 nan 4.420 nan 0.000 0.218 838 P C 1.415 178.647 177.300 -0.113 0.000 1.148 838 P CA 1.281 64.330 63.100 -0.084 0.000 0.822 838 P CB 0.042 31.720 31.700 -0.037 0.000 0.784 839 E N -0.135 119.973 120.200 -0.154 0.000 2.077 839 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 839 E C 1.707 178.183 176.600 -0.206 0.000 0.989 839 E CA 1.278 57.590 56.400 -0.146 0.000 0.800 839 E CB -0.299 29.339 29.700 -0.104 0.000 0.746 839 E HN -0.029 nan 8.360 nan 0.000 0.452 840 V N 1.259 120.956 119.914 -0.362 0.000 2.358 840 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 840 V C 2.641 178.643 176.094 -0.153 0.000 1.047 840 V CA 2.098 64.225 62.300 -0.288 0.000 1.035 840 V CB -0.750 30.842 31.823 -0.385 0.000 0.658 840 V HN 0.295 nan 8.190 nan 0.000 0.452 841 R N 0.640 121.059 120.500 -0.136 0.000 2.096 841 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 841 R C 2.220 178.484 176.300 -0.060 0.000 1.139 841 R CA 2.288 58.340 56.100 -0.080 0.000 0.952 841 R CB -0.324 29.936 30.300 -0.065 0.000 0.854 841 R HN 0.539 nan 8.270 nan 0.000 0.436 842 N N 0.689 119.353 118.700 -0.062 0.000 2.120 842 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 842 N C 1.574 177.064 175.510 -0.034 0.000 1.024 842 N CA 1.401 54.427 53.050 -0.040 0.000 0.852 842 N CB -0.269 38.197 38.487 -0.034 0.000 1.003 842 N HN 0.188 nan 8.380 nan 0.000 0.424 843 K N 1.002 121.377 120.400 -0.041 0.000 2.057 843 K HA 0.021 4.341 4.320 -0.000 0.000 0.207 843 K C 1.754 178.340 176.600 -0.023 0.000 1.049 843 K CA 0.700 56.970 56.287 -0.027 0.000 0.931 843 K CB -0.321 32.162 32.500 -0.028 0.000 0.714 843 K HN -0.090 nan 8.250 nan 0.000 0.440 844 V N 1.405 121.300 119.914 -0.031 0.000 2.343 844 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 844 V C 2.026 178.110 176.094 -0.017 0.000 1.051 844 V CA 2.101 64.388 62.300 -0.022 0.000 1.036 844 V CB -0.461 31.346 31.823 -0.027 0.000 0.654 844 V HN 0.407 nan 8.190 nan 0.000 0.451 845 E N -0.099 120.089 120.200 -0.020 0.000 2.077 845 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 845 E C 2.236 178.829 176.600 -0.011 0.000 0.989 845 E CA 1.493 57.884 56.400 -0.014 0.000 0.800 845 E CB -0.151 29.540 29.700 -0.016 0.000 0.746 845 E HN 0.690 nan 8.360 nan 0.000 0.452 846 E N 0.620 120.813 120.200 -0.011 0.000 2.058 846 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 846 E C 2.141 178.738 176.600 -0.005 0.000 0.997 846 E CA 1.276 57.672 56.400 -0.007 0.000 0.801 846 E CB -0.051 29.645 29.700 -0.007 0.000 0.746 846 E HN 0.077 nan 8.360 nan 0.000 0.450 847 Q N 1.005 120.802 119.800 -0.005 0.000 2.061 847 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 847 Q C 1.995 177.993 176.000 -0.003 0.000 0.984 847 Q CA 1.379 57.180 55.803 -0.003 0.000 0.846 847 Q CB -0.238 28.498 28.738 -0.002 0.000 0.902 847 Q HN 0.291 nan 8.270 nan 0.000 0.421 848 L N -0.177 121.044 121.223 -0.004 0.000 2.265 848 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 848 L C 1.675 178.543 176.870 -0.003 0.000 1.117 848 L CA 0.949 55.787 54.840 -0.003 0.000 0.782 848 L CB -0.170 41.886 42.059 -0.005 0.000 0.914 848 L HN 0.321 nan 8.230 nan 0.000 0.441 849 V N -4.056 115.856 119.914 -0.003 0.000 3.271 849 V HA 0.542 4.662 4.120 -0.000 0.000 0.327 849 V C 1.098 177.190 176.094 -0.002 0.000 1.389 849 V CA 0.259 62.557 62.300 -0.003 0.000 1.156 849 V CB -0.096 31.725 31.823 -0.003 0.000 1.103 849 V HN 0.397 nan 8.190 nan 0.000 0.453 850 G N 0.707 109.506 108.800 -0.002 0.000 2.157 850 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 850 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 850 G C 0.411 175.311 174.900 -0.001 0.000 0.979 850 G CA 0.469 45.569 45.100 -0.001 0.000 0.650 850 G HN 0.591 nan 8.290 nan 0.000 0.529 851 E N 0.036 120.235 120.200 -0.001 0.000 2.482 851 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 851 E C 1.241 177.841 176.600 0.000 0.000 1.047 851 E CA 0.276 56.676 56.400 -0.001 0.000 0.869 851 E CB -0.065 29.634 29.700 -0.001 0.000 0.836 851 E HN 0.495 nan 8.360 nan 0.000 0.520 852 N N 1.465 120.166 118.700 0.000 0.000 2.686 852 N HA -0.113 4.627 4.740 -0.000 0.000 0.261 852 N C -2.514 172.997 175.510 0.002 0.000 1.001 852 N CA 0.184 53.235 53.050 0.001 0.000 0.764 852 N CB -0.387 38.101 38.487 0.001 0.000 0.898 852 N HN 0.131 nan 8.380 nan 0.000 0.544 853 P HA 0.024 nan 4.420 nan 0.000 0.267 853 P C 0.066 177.370 177.300 0.006 0.000 1.200 853 P CA 0.162 63.264 63.100 0.004 0.000 0.772 853 P CB 0.496 32.197 31.700 0.002 0.000 0.855 854 E N 1.349 121.554 120.200 0.008 0.000 2.390 854 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 854 E C 0.866 177.476 176.600 0.016 0.000 1.076 854 E CA 0.066 56.473 56.400 0.011 0.000 0.905 854 E CB -0.335 29.372 29.700 0.011 0.000 0.984 854 E HN 0.799 nan 8.360 nan 0.000 0.427 855 G N 1.939 110.750 108.800 0.018 0.000 2.147 855 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 855 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 855 G C 0.416 175.336 174.900 0.034 0.000 1.005 855 G CA 0.440 45.556 45.100 0.028 0.000 0.713 855 G HN 0.548 nan 8.290 nan 0.000 0.515 856 L N 0.267 121.505 121.223 0.025 0.000 1.976 856 L HA 0.145 4.485 4.340 -0.000 0.000 0.209 856 L C 2.746 179.641 176.870 0.040 0.000 1.071 856 L CA 2.867 57.722 54.840 0.026 0.000 0.746 856 L CB -0.791 41.277 42.059 0.016 0.000 0.890 856 L HN 0.445 nan 8.230 nan 0.000 0.432 857 V N -0.085 119.851 119.914 0.035 0.000 2.407 857 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 857 V C 2.090 178.231 176.094 0.079 0.000 1.055 857 V CA 2.306 64.633 62.300 0.045 0.000 1.049 857 V CB -0.590 31.244 31.823 0.019 0.000 0.662 857 V HN 0.585 nan 8.190 nan 0.000 0.455 858 D N -0.361 120.081 120.400 0.070 0.000 2.178 858 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 858 D C 1.885 178.282 176.300 0.162 0.000 0.974 858 D CA 1.234 55.297 54.000 0.105 0.000 0.841 858 D CB -0.080 40.759 40.800 0.066 0.000 0.953 858 D HN 0.437 nan 8.370 nan 0.000 0.478 859 L N 0.850 122.152 121.223 0.131 0.000 2.072 859 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 859 L C 2.049 179.017 176.870 0.164 0.000 1.079 859 L CA 0.977 55.911 54.840 0.156 0.000 0.752 859 L CB -0.292 41.821 42.059 0.091 0.000 0.906 859 L HN -0.073 nan 8.230 nan 0.000 0.436 860 I N -0.747 119.899 120.570 0.125 0.000 2.286 860 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 860 I C 2.500 178.725 176.117 0.180 0.000 1.115 860 I CA 1.503 62.877 61.300 0.124 0.000 1.392 860 I CB -1.349 36.703 38.000 0.087 0.000 1.065 860 I HN 0.447 nan 8.210 nan 0.000 0.418 861 H N 1.628 120.758 119.070 0.100 0.000 2.353 861 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 861 H C 2.226 177.657 175.328 0.172 0.000 1.090 861 H CA 1.922 58.037 56.048 0.112 0.000 1.327 861 H CB 0.118 29.919 29.762 0.065 0.000 1.383 861 H HN 0.168 nan 8.280 nan 0.000 0.508 862 K N -0.480 120.029 120.400 0.181 0.000 2.057 862 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 862 K C 2.114 178.822 176.600 0.180 0.000 1.049 862 K CA 1.256 57.626 56.287 0.137 0.000 0.931 862 K CB -0.215 32.409 32.500 0.207 0.000 0.714 862 K HN 0.195 nan 8.250 nan 0.000 0.440 863 L N 1.043 122.448 121.223 0.303 0.000 2.046 863 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 863 L C 2.362 179.332 176.870 0.167 0.000 1.077 863 L CA 1.817 56.845 54.840 0.313 0.000 0.747 863 L CB -0.701 41.484 42.059 0.210 0.000 0.896 863 L HN 0.313 nan 8.230 nan 0.000 0.432 864 H N -0.673 118.415 119.070 0.030 0.000 2.319 864 H HA -0.147 4.409 4.556 0.000 0.000 0.299 864 H C 1.894 177.202 175.328 -0.033 0.000 1.092 864 H CA 1.818 57.856 56.048 -0.017 0.000 1.302 864 H CB -0.159 29.566 29.762 -0.062 0.000 1.373 864 H HN 0.473 nan 8.280 nan 0.000 0.497 865 G N -0.392 108.379 108.800 -0.048 0.000 2.418 865 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 865 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 865 G C 2.034 176.980 174.900 0.077 0.000 1.158 865 G CA 0.999 46.079 45.100 -0.033 0.000 0.771 865 G HN 0.494 nan 8.290 nan 0.000 0.545 866 S N -0.411 115.321 115.700 0.053 0.000 2.370 866 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 866 S C 2.461 177.127 174.600 0.109 0.000 1.033 866 S CA 1.692 59.927 58.200 0.057 0.000 1.011 866 S CB -0.754 62.466 63.200 0.032 0.000 0.852 866 S HN 0.447 nan 8.310 nan 0.000 0.457 867 C N 1.187 120.511 119.300 0.040 0.000 2.411 867 C HA 0.037 4.497 4.460 -0.000 0.000 0.279 867 C C 2.814 177.787 174.990 -0.028 0.000 1.288 867 C CA 0.498 59.517 59.018 0.001 0.000 1.764 867 C CB -1.927 25.781 27.740 -0.054 0.000 1.974 867 C HN 0.775 nan 8.230 nan 0.000 0.498 868 G N -1.443 107.312 108.800 -0.074 0.000 2.470 868 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 868 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 868 G C 1.091 175.904 174.900 -0.145 0.000 1.121 868 G CA 0.528 45.544 45.100 -0.139 0.000 0.766 868 G HN 0.599 nan 8.290 nan 0.000 0.553 869 Y N 0.151 120.398 120.300 -0.088 0.000 2.546 869 Y HA 0.313 4.863 4.550 -0.000 0.000 0.287 869 Y C 2.000 177.855 175.900 -0.075 0.000 1.158 869 Y CA 0.388 58.443 58.100 -0.075 0.000 1.307 869 Y CB 0.223 38.644 38.460 -0.065 0.000 1.036 869 Y HN 0.254 nan 8.280 nan 0.000 0.532 870 S N -1.538 114.197 115.700 0.058 0.000 3.379 870 S HA 0.773 5.243 4.470 -0.000 0.000 0.273 870 S C -0.097 174.489 174.600 -0.023 0.000 1.027 870 S CA -0.219 57.991 58.200 0.016 0.000 1.098 870 S CB 1.017 64.258 63.200 0.070 0.000 1.317 870 S HN 0.075 nan 8.310 nan 0.000 0.715 871 G N 1.294 110.100 108.800 0.010 0.000 3.703 871 G HA2 0.502 4.462 3.960 -0.000 0.000 0.311 871 G HA3 0.502 4.462 3.960 -0.000 0.000 0.311 871 G C -1.078 173.851 174.900 0.049 0.000 1.430 871 G CA -0.093 45.012 45.100 0.008 0.000 0.785 871 G HN 1.217 nan 8.290 nan 0.000 0.491 872 V N 0.040 119.973 119.914 0.032 0.000 2.384 872 V HA 0.429 4.549 4.120 -0.000 0.000 0.257 872 V C -1.861 174.248 176.094 0.025 0.000 0.969 872 V CA -1.943 60.382 62.300 0.041 0.000 0.910 872 V CB 1.409 33.262 31.823 0.050 0.000 1.150 872 V HN 0.156 nan 8.190 nan 0.000 0.481 873 P HA -0.096 nan 4.420 nan 0.000 0.215 873 P C 1.139 178.454 177.300 0.025 0.000 1.157 873 P CA 1.120 64.231 63.100 0.017 0.000 0.863 873 P CB 0.213 31.923 31.700 0.018 0.000 0.787 877 N N 1.727 120.483 118.700 0.093 0.000 2.244 877 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 877 N C 1.789 177.347 175.510 0.080 0.000 1.016 877 N CA 1.049 54.154 53.050 0.093 0.000 0.866 877 N CB -0.036 38.486 38.487 0.059 0.000 0.980 877 N HN 0.240 nan 8.380 nan 0.000 0.430 878 L N 0.165 121.428 121.223 0.067 0.000 2.046 878 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 878 L C 2.332 179.241 176.870 0.065 0.000 1.077 878 L CA 0.943 55.815 54.840 0.054 0.000 0.747 878 L CB -0.395 41.689 42.059 0.042 0.000 0.896 878 L HN 0.201 nan 8.230 nan 0.000 0.432 879 C N -0.950 118.412 119.300 0.102 0.000 2.425 879 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 879 C C 2.852 177.884 174.990 0.070 0.000 1.280 879 C CA 0.900 59.988 59.018 0.117 0.000 1.744 879 C CB -0.783 27.077 27.740 0.200 0.000 1.989 879 C HN 0.565 nan 8.230 nan 0.000 0.491 880 Q N 0.372 120.224 119.800 0.086 0.000 2.050 880 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 880 Q C 2.221 178.214 176.000 -0.011 0.000 0.980 880 Q CA 1.480 57.263 55.803 -0.034 0.000 0.840 880 Q CB -0.198 28.558 28.738 0.029 0.000 0.898 880 Q HN 0.654 nan 8.270 nan 0.000 0.424 881 L N 0.350 121.585 121.223 0.019 0.000 2.013 881 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 881 L C 2.482 179.357 176.870 0.009 0.000 1.073 881 L CA 1.287 56.135 54.840 0.013 0.000 0.753 881 L CB -0.429 41.641 42.059 0.020 0.000 0.890 881 L HN 0.337 nan 8.230 nan 0.000 0.432 882 I N -0.511 120.068 120.570 0.015 0.000 2.163 882 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 882 I C 2.637 178.760 176.117 0.009 0.000 1.081 882 I CA 1.481 62.790 61.300 0.015 0.000 1.353 882 I CB -0.263 37.750 38.000 0.023 0.000 1.054 882 I HN 0.303 nan 8.210 nan 0.000 0.407 883 E N 0.450 120.653 120.200 0.006 0.000 2.072 883 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 883 E C 2.233 178.826 176.600 -0.012 0.000 0.985 883 E CA 1.077 57.478 56.400 0.003 0.000 0.801 883 E CB 0.132 29.836 29.700 0.007 0.000 0.750 883 E HN 0.358 nan 8.360 nan 0.000 0.452 884 Q N 0.100 119.888 119.800 -0.021 0.000 2.119 884 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 884 Q C 2.150 178.143 176.000 -0.010 0.000 0.972 884 Q CA 1.029 56.820 55.803 -0.019 0.000 0.847 884 Q CB -0.189 28.536 28.738 -0.021 0.000 0.903 884 Q HN 0.385 nan 8.270 nan 0.000 0.433 885 Q N 0.353 120.150 119.800 -0.005 0.000 2.050 885 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 885 Q C 2.392 178.391 176.000 -0.003 0.000 0.980 885 Q CA 0.857 56.659 55.803 -0.002 0.000 0.840 885 Q CB -0.312 28.427 28.738 0.001 0.000 0.898 885 Q HN 0.387 nan 8.270 nan 0.000 0.424 886 L N 0.174 121.396 121.223 -0.002 0.000 2.042 886 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 886 L C 2.630 179.495 176.870 -0.008 0.000 1.076 886 L CA 1.308 56.146 54.840 -0.003 0.000 0.749 886 L CB -0.354 41.706 42.059 0.001 0.000 0.893 886 L HN 0.175 nan 8.230 nan 0.000 0.432 887 R N -0.229 120.264 120.500 -0.012 0.000 2.120 887 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 887 R C 2.381 178.673 176.300 -0.013 0.000 1.123 887 R CA 1.555 57.645 56.100 -0.017 0.000 0.975 887 R CB -0.356 29.930 30.300 -0.023 0.000 0.866 887 R HN 0.442 nan 8.270 nan 0.000 0.446 888 S N -0.884 114.810 115.700 -0.010 0.000 2.607 888 S HA 0.088 4.558 4.470 -0.000 0.000 0.224 888 S C 1.301 175.897 174.600 -0.006 0.000 0.969 888 S CA 0.494 58.689 58.200 -0.007 0.000 0.927 888 S CB 0.602 63.799 63.200 -0.006 0.000 0.772 888 S HN 0.518 nan 8.310 nan 0.000 0.533 889 G N 0.255 109.052 108.800 -0.006 0.000 2.159 889 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.227 889 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.227 889 G C 0.089 174.988 174.900 -0.003 0.000 0.986 889 G CA -0.085 45.013 45.100 -0.005 0.000 0.651 889 G HN 0.586 nan 8.290 nan 0.000 0.523 890 T N 2.313 116.865 114.554 -0.002 0.000 2.908 890 T HA 0.301 4.651 4.350 -0.000 0.000 0.301 890 T C 0.860 175.559 174.700 -0.001 0.000 1.019 890 T CA 0.345 62.444 62.100 -0.001 0.000 1.152 890 T CB 0.727 69.595 68.868 -0.000 0.000 0.966 890 T HN 0.368 nan 8.240 nan 0.000 0.540 891 K N 3.464 123.864 120.400 -0.000 0.000 2.484 891 K HA -0.032 4.288 4.320 -0.000 0.000 0.280 891 K C 1.178 177.779 176.600 0.001 0.000 1.013 891 K CA -0.084 56.203 56.287 0.000 0.000 1.029 891 K CB 0.544 33.044 32.500 0.000 0.000 0.902 891 K HN 0.592 nan 8.250 nan 0.000 0.481 892 E N 1.982 122.182 120.200 0.001 0.000 2.097 892 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 892 E C 1.626 178.227 176.600 0.002 0.000 1.000 892 E CA 1.574 57.975 56.400 0.002 0.000 0.804 892 E CB 0.055 29.756 29.700 0.002 0.000 0.740 892 E HN 0.640 nan 8.360 nan 0.000 0.454 893 E N 0.223 120.424 120.200 0.001 0.000 2.209 893 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 893 E C 0.927 177.528 176.600 0.001 0.000 0.993 893 E CA 1.193 57.593 56.400 0.001 0.000 0.819 893 E CB 0.066 29.767 29.700 0.001 0.000 0.745 893 E HN 0.208 nan 8.360 nan 0.000 0.477 894 D N 0.002 120.403 120.400 0.002 0.000 2.264 894 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 894 D C 1.328 177.629 176.300 0.003 0.000 0.966 894 D CA 0.711 54.712 54.000 0.002 0.000 0.864 894 D CB 0.100 40.901 40.800 0.002 0.000 0.933 894 D HN 0.294 nan 8.370 nan 0.000 0.499 895 L N 0.459 121.684 121.223 0.003 0.000 2.628 895 L HA 0.133 4.473 4.340 -0.000 0.000 0.229 895 L C 1.767 178.640 176.870 0.004 0.000 1.137 895 L CA 0.025 54.868 54.840 0.004 0.000 0.909 895 L CB 0.036 42.098 42.059 0.005 0.000 1.137 895 L HN -0.087 nan 8.230 nan 0.000 0.470 896 E N 0.896 121.098 120.200 0.003 0.000 2.130 896 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 896 E C -0.669 175.933 176.600 0.003 0.000 0.998 896 E CA 1.222 57.623 56.400 0.002 0.000 0.806 896 E CB -0.753 28.947 29.700 0.001 0.000 0.738 896 E HN 0.469 nan 8.360 nan 0.000 0.459 897 P HA -0.156 nan 4.420 nan 0.000 0.215 897 P C 0.805 178.108 177.300 0.006 0.000 1.153 897 P CA 1.314 64.417 63.100 0.004 0.000 0.853 897 P CB 0.076 31.778 31.700 0.004 0.000 0.788 898 E N -0.742 119.462 120.200 0.007 0.000 2.106 898 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 898 E C 1.979 178.584 176.600 0.009 0.000 0.984 898 E CA 0.807 57.212 56.400 0.010 0.000 0.806 898 E CB -0.859 28.848 29.700 0.012 0.000 0.750 898 E HN 0.195 nan 8.360 nan 0.000 0.458 899 L N 0.076 121.303 121.223 0.006 0.000 2.046 899 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 899 L C 2.242 179.113 176.870 0.000 0.000 1.077 899 L CA 0.902 55.744 54.840 0.003 0.000 0.747 899 L CB -0.386 41.673 42.059 0.001 0.000 0.896 899 L HN 0.172 nan 8.230 nan 0.000 0.432 900 L N -0.479 120.745 121.223 0.001 0.000 2.046 900 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 900 L C 2.515 179.386 176.870 0.001 0.000 1.077 900 L CA 1.287 56.127 54.840 -0.000 0.000 0.747 900 L CB -0.455 41.604 42.059 0.000 0.000 0.896 900 L HN 0.255 nan 8.230 nan 0.000 0.432 901 E N -0.130 120.072 120.200 0.004 0.000 2.110 901 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 901 E C 2.076 178.681 176.600 0.007 0.000 0.988 901 E CA 1.119 57.523 56.400 0.007 0.000 0.804 901 E CB -0.173 29.533 29.700 0.010 0.000 0.745 901 E HN 0.255 nan 8.360 nan 0.000 0.458 902 L N 0.944 122.171 121.223 0.007 0.000 2.046 902 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 902 L C 1.948 178.817 176.870 -0.002 0.000 1.077 902 L CA 1.526 56.370 54.840 0.007 0.000 0.747 902 L CB -0.278 41.786 42.059 0.008 0.000 0.896 902 L HN 0.126 nan 8.230 nan 0.000 0.432 903 L N -0.702 120.517 121.223 -0.006 0.000 2.046 903 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 903 L C 2.295 179.161 176.870 -0.006 0.000 1.077 903 L CA 1.412 56.246 54.840 -0.011 0.000 0.747 903 L CB -0.937 41.115 42.059 -0.011 0.000 0.896 903 L HN 0.288 nan 8.230 nan 0.000 0.432 904 D N -0.335 120.064 120.400 -0.002 0.000 2.117 904 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 904 D C 1.250 177.552 176.300 0.003 0.000 0.987 904 D CA 0.868 54.869 54.000 0.000 0.000 0.829 904 D CB -0.108 40.693 40.800 0.002 0.000 0.961 904 D HN 0.226 nan 8.370 nan 0.000 0.460 908 N N 1.417 120.121 118.700 0.006 0.000 2.120 908 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 908 N C 2.011 177.529 175.510 0.012 0.000 1.024 908 N CA 1.019 54.074 53.050 0.008 0.000 0.852 908 N CB -0.182 38.312 38.487 0.011 0.000 1.003 908 N HN 0.095 nan 8.380 nan 0.000 0.424 909 V N 1.630 121.555 119.914 0.018 0.000 2.343 909 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 909 V C 2.424 178.530 176.094 0.021 0.000 1.051 909 V CA 1.771 64.087 62.300 0.027 0.000 1.036 909 V CB -0.963 30.881 31.823 0.036 0.000 0.654 909 V HN 0.301 nan 8.190 nan 0.000 0.451 910 A N -0.067 122.762 122.820 0.014 0.000 1.902 910 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 910 A C 2.369 179.952 177.584 -0.002 0.000 1.181 910 A CA 1.817 53.858 52.037 0.008 0.000 0.623 910 A CB -0.472 18.531 19.000 0.005 0.000 0.818 910 A HN 0.519 nan 8.150 nan 0.000 0.443 911 R N -0.463 120.035 120.500 -0.003 0.000 2.073 911 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 911 R C 2.113 178.403 176.300 -0.016 0.000 1.134 911 R CA 1.412 57.506 56.100 -0.009 0.000 0.952 911 R CB -0.342 29.953 30.300 -0.007 0.000 0.850 911 R HN 0.508 nan 8.270 nan 0.000 0.433 912 E N 0.636 120.829 120.200 -0.010 0.000 2.110 912 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 912 E C 2.002 178.576 176.600 -0.043 0.000 0.988 912 E CA 1.301 57.690 56.400 -0.019 0.000 0.804 912 E CB -0.177 29.524 29.700 0.003 0.000 0.745 912 E HN 0.348 nan 8.360 nan 0.000 0.458 913 A N 1.549 124.353 122.820 -0.026 0.000 1.972 913 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 913 A C 2.366 179.909 177.584 -0.068 0.000 1.169 913 A CA 1.895 53.907 52.037 -0.041 0.000 0.635 913 A CB -0.482 18.520 19.000 0.004 0.000 0.810 913 A HN 0.321 nan 8.150 nan 0.000 0.446 914 S N -0.420 115.250 115.700 -0.050 0.000 2.481 914 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 914 S C 1.524 176.082 174.600 -0.070 0.000 0.996 914 S CA 1.217 59.387 58.200 -0.050 0.000 0.942 914 S CB -0.168 63.012 63.200 -0.032 0.000 0.768 914 S HN 0.652 nan 8.310 nan 0.000 0.520 915 K N -0.130 120.218 120.400 -0.087 0.000 2.348 915 K HA 0.356 4.676 4.320 -0.000 0.000 0.194 915 K C 1.658 178.161 176.600 -0.161 0.000 1.052 915 K CA 0.228 56.455 56.287 -0.101 0.000 1.004 915 K CB -0.173 32.278 32.500 -0.082 0.000 0.873 915 K HN 0.240 nan 8.250 nan 0.000 0.523 916 I N 1.595 122.024 120.570 -0.235 0.000 2.226 916 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 916 I C 1.421 177.268 176.117 -0.449 0.000 1.100 916 I CA 1.534 62.594 61.300 -0.399 0.000 1.374 916 I CB 0.101 37.732 38.000 -0.615 0.000 1.057 916 I HN 0.078 nan 8.210 nan 0.000 0.413 917 L N 0.058 121.061 121.223 -0.365 0.000 2.592 917 L HA 0.324 4.664 4.340 -0.000 0.000 0.227 917 L C 1.053 177.833 176.870 -0.149 0.000 1.127 917 L CA 0.220 54.903 54.840 -0.261 0.000 0.884 917 L CB -1.143 40.799 42.059 -0.196 0.000 1.065 917 L HN 0.499 nan 8.230 nan 0.000 0.457 918 G N 0.000 108.718 108.800 -0.136 0.000 5.446 918 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 918 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 918 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 918 G HN 0.000 nan 8.290 nan 0.000 0.925