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 3myf_1_B DATA FIRST_RESID 806 DATA SEQUENCE DLHTLNWDLC LTQANHKSNL ALEXLKXLLD SLPETVEKIQ TALGQNDQAT DATA SEQUENCE XLSTIHKLHG ASCYCGVPTT QRLCQEIESA LKRQTPVEDL EPEILELLDE DATA SEQUENCE LTKVESAVKQ VLSQ 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 806 D HA 0.000 nan 4.640 nan 0.000 0.175 806 D C 0.000 176.190 176.300 -0.183 0.000 2.045 806 D CA 0.000 53.860 54.000 -0.233 0.000 0.868 806 D CB 0.000 40.489 40.800 -0.518 0.000 0.688 807 L N 2.450 123.587 121.223 -0.143 0.000 2.456 807 L HA -0.063 4.277 4.340 0.000 0.000 0.224 807 L C 2.082 178.957 176.870 0.009 0.000 1.148 807 L CA 0.640 55.455 54.840 -0.042 0.000 0.825 807 L CB -0.432 41.620 42.059 -0.011 0.000 0.937 807 L HN 0.485 nan 8.230 nan 0.000 0.450 808 H N -3.010 116.070 119.070 0.017 0.000 2.551 808 H HA 0.071 4.627 4.556 0.000 0.000 0.266 808 H C 1.375 176.712 175.328 0.014 0.000 0.977 808 H CA 0.815 56.870 56.048 0.012 0.000 1.163 808 H CB 0.115 29.882 29.762 0.007 0.000 1.381 808 H HN 0.120 nan 8.280 nan 0.000 0.581 809 T N 0.898 115.558 114.554 0.176 0.000 3.044 809 T HA 0.141 4.491 4.350 0.000 0.000 0.237 809 T C 0.044 174.798 174.700 0.091 0.000 1.001 809 T CA 0.184 62.378 62.100 0.156 0.000 1.160 809 T CB 0.248 69.186 68.868 0.116 0.000 0.889 809 T HN 0.159 nan 8.240 nan 0.000 0.442 810 L N 1.816 123.078 121.223 0.066 0.000 2.464 810 L HA 0.644 4.984 4.340 0.000 0.000 0.266 810 L C -1.885 175.035 176.870 0.084 0.000 0.965 810 L CA -0.612 54.276 54.840 0.080 0.000 0.833 810 L CB 2.148 44.256 42.059 0.083 0.000 1.296 810 L HN -0.107 nan 8.230 nan 0.000 0.405 811 N N 3.980 122.740 118.700 0.099 0.000 2.540 811 N HA 0.111 4.851 4.740 0.000 0.000 0.275 811 N C 0.285 175.885 175.510 0.151 0.000 1.053 811 N CA -0.513 52.600 53.050 0.105 0.000 0.876 811 N CB 0.920 39.440 38.487 0.056 0.000 1.284 811 N HN 0.923 nan 8.380 nan 0.000 0.518 812 W N 4.080 125.383 121.300 0.006 0.000 2.338 812 W HA -0.197 4.463 4.660 -0.000 0.000 0.304 812 W C 0.176 176.701 176.519 0.010 0.000 1.212 812 W CA 1.172 58.522 57.345 0.009 0.000 1.264 812 W CB 0.337 29.800 29.460 0.006 0.000 1.142 812 W HN 0.520 nan 8.180 nan 0.000 0.512 813 D N 0.851 121.210 120.400 -0.068 0.000 2.144 813 D HA -0.192 4.448 4.640 0.000 0.000 0.199 813 D C 2.052 178.231 176.300 -0.202 0.000 0.984 813 D CA 1.246 55.137 54.000 -0.181 0.000 0.834 813 D CB -0.645 40.130 40.800 -0.041 0.000 0.955 813 D HN 0.177 nan 8.370 nan 0.000 0.465 814 L N 0.707 121.857 121.223 -0.122 0.000 2.027 814 L HA -0.139 4.201 4.340 0.000 0.000 0.206 814 L C 2.362 179.141 176.870 -0.151 0.000 1.074 814 L CA 1.307 56.086 54.840 -0.102 0.000 0.745 814 L CB -0.605 41.429 42.059 -0.041 0.000 0.898 814 L HN 0.083 nan 8.230 nan 0.000 0.433 815 C N -0.854 118.330 119.300 -0.194 0.000 2.401 815 C HA -0.213 4.247 4.460 0.000 0.000 0.276 815 C C 2.771 177.547 174.990 -0.357 0.000 1.233 815 C CA 0.874 59.746 59.018 -0.243 0.000 1.753 815 C CB -1.181 26.386 27.740 -0.288 0.000 2.029 815 C HN 0.517 nan 8.230 nan 0.000 0.478 816 L N 0.200 121.089 121.223 -0.556 0.000 2.046 816 L HA -0.159 4.181 4.340 0.000 0.000 0.208 816 L C 2.740 179.474 176.870 -0.227 0.000 1.077 816 L CA 1.786 56.353 54.840 -0.455 0.000 0.747 816 L CB -0.995 40.753 42.059 -0.519 0.000 0.896 816 L HN 0.385 nan 8.230 nan 0.000 0.432 817 T N -1.005 113.441 114.554 -0.180 0.000 2.708 817 T HA -0.240 4.110 4.350 0.000 0.000 0.266 817 T C 1.830 176.485 174.700 -0.076 0.000 1.037 817 T CA 1.288 63.324 62.100 -0.107 0.000 1.146 817 T CB -0.195 68.620 68.868 -0.089 0.000 0.865 817 T HN 0.378 nan 8.240 nan 0.000 0.435 818 Q N 0.478 120.231 119.800 -0.078 0.000 2.291 818 Q HA 0.094 4.434 4.340 0.000 0.000 0.206 818 Q C 2.003 178.044 176.000 0.069 0.000 0.976 818 Q CA 1.095 56.883 55.803 -0.025 0.000 0.875 818 Q CB -0.087 28.619 28.738 -0.053 0.000 0.927 818 Q HN 0.499 nan 8.270 nan 0.000 0.450 819 A N 0.000 122.817 122.820 -0.005 0.000 2.465 819 A HA 0.290 4.610 4.320 0.000 0.000 0.255 819 A C 0.787 178.357 177.584 -0.024 0.000 1.274 819 A CA 0.465 52.500 52.037 -0.003 0.000 0.920 819 A CB -0.837 18.132 19.000 -0.052 0.000 1.033 819 A HN 0.471 nan 8.150 nan 0.000 0.516 820 N N -2.017 116.667 118.700 -0.028 0.000 2.721 820 N HA -0.060 4.680 4.740 0.000 0.000 0.249 820 N C 1.183 176.670 175.510 -0.039 0.000 1.072 820 N CA 2.166 55.199 53.050 -0.028 0.000 0.710 820 N CB -2.692 35.789 38.487 -0.010 0.000 0.993 820 N HN 2.620 nan 8.380 nan 0.000 0.547 821 H N -5.582 113.448 119.070 -0.067 0.000 3.109 821 H HA 0.313 4.869 4.556 0.000 0.000 0.245 821 H C 1.337 176.640 175.328 -0.041 0.000 1.187 821 H CA 2.543 58.549 56.048 -0.069 0.000 1.136 821 H CB -2.382 27.352 29.762 -0.046 0.000 1.243 821 H HN 2.672 nan 8.280 nan 0.000 0.328 822 K N 1.200 121.579 120.400 -0.034 0.000 2.267 822 K HA 0.730 5.051 4.320 0.000 0.000 0.282 822 K C 1.401 178.010 176.600 0.015 0.000 1.078 822 K CA 0.644 56.930 56.287 -0.002 0.000 0.903 822 K CB 0.884 33.384 32.500 0.000 0.000 1.111 822 K HN 0.980 nan 8.250 nan 0.000 0.475 823 S N 2.335 118.076 115.700 0.068 0.000 2.357 823 S HA -0.155 4.315 4.470 0.000 0.000 0.221 823 S C 1.704 176.433 174.600 0.214 0.000 1.031 823 S CA 2.074 60.380 58.200 0.178 0.000 0.982 823 S CB -0.201 63.141 63.200 0.237 0.000 0.853 823 S HN 0.861 nan 8.310 nan 0.000 0.458 824 N N 0.943 119.721 118.700 0.131 0.000 2.244 824 N HA 0.040 4.781 4.740 0.000 0.000 0.183 824 N C 1.792 177.357 175.510 0.091 0.000 1.016 824 N CA 0.906 54.020 53.050 0.106 0.000 0.866 824 N CB -0.189 38.336 38.487 0.064 0.000 0.980 824 N HN 0.291 nan 8.380 nan 0.000 0.430 825 L N 0.766 122.029 121.223 0.067 0.000 1.994 825 L HA -0.189 4.151 4.340 0.000 0.000 0.208 825 L C 2.345 179.254 176.870 0.065 0.000 1.071 825 L CA 1.241 56.105 54.840 0.041 0.000 0.745 825 L CB -0.359 41.707 42.059 0.011 0.000 0.892 825 L HN 0.222 nan 8.230 nan 0.000 0.431 826 A N -0.540 122.332 122.820 0.086 0.000 1.902 826 A HA -0.215 4.105 4.320 0.000 0.000 0.217 826 A C 2.195 179.943 177.584 0.272 0.000 1.181 826 A CA 1.391 53.492 52.037 0.107 0.000 0.623 826 A CB -0.806 18.142 19.000 -0.088 0.000 0.818 826 A HN 0.441 nan 8.150 nan 0.000 0.443 827 L N -0.186 121.252 121.223 0.359 0.000 2.012 827 L HA -0.114 4.227 4.340 0.000 0.000 0.210 827 L C 1.455 178.407 176.870 0.137 0.000 1.073 827 L CA 1.983 56.981 54.840 0.263 0.000 0.748 827 L CB -1.001 41.167 42.059 0.182 0.000 0.891 827 L HN 0.550 nan 8.230 nan 0.000 0.431 834 L N 1.431 122.676 121.223 0.037 0.000 2.013 834 L HA -0.155 4.185 4.340 0.000 0.000 0.212 834 L C 1.764 178.648 176.870 0.022 0.000 1.073 834 L CA 2.714 57.571 54.840 0.028 0.000 0.753 834 L CB -0.861 41.213 42.059 0.024 0.000 0.890 834 L HN 0.459 nan 8.230 nan 0.000 0.432 835 D N -1.001 119.411 120.400 0.020 0.000 2.178 835 D HA -0.148 4.492 4.640 0.000 0.000 0.201 835 D C 2.379 178.689 176.300 0.017 0.000 0.980 835 D CA 1.468 55.478 54.000 0.016 0.000 0.842 835 D CB -0.196 40.613 40.800 0.015 0.000 0.948 835 D HN 0.595 nan 8.370 nan 0.000 0.472 836 S N -0.401 115.312 115.700 0.021 0.000 2.496 836 S HA 0.032 4.502 4.470 0.000 0.000 0.224 836 S C 2.087 176.701 174.600 0.022 0.000 0.996 836 S CA -0.002 58.210 58.200 0.021 0.000 0.927 836 S CB -0.321 62.894 63.200 0.025 0.000 0.774 836 S HN 0.190 nan 8.310 nan 0.000 0.524 837 L N 1.380 122.616 121.223 0.022 0.000 2.017 837 L HA 0.019 4.359 4.340 0.000 0.000 0.208 837 L C -0.559 176.322 176.870 0.018 0.000 1.073 837 L CA 1.338 56.191 54.840 0.022 0.000 0.745 837 L CB -1.634 40.439 42.059 0.023 0.000 0.894 837 L HN 0.257 nan 8.230 nan 0.000 0.432 838 P HA -0.178 nan 4.420 nan 0.000 0.215 838 P C 1.358 178.666 177.300 0.014 0.000 1.157 838 P CA 1.269 64.377 63.100 0.013 0.000 0.874 838 P CB 0.016 31.723 31.700 0.011 0.000 0.790 839 E N -1.027 119.181 120.200 0.014 0.000 2.072 839 E HA -0.097 4.253 4.350 0.000 0.000 0.191 839 E C 2.043 178.653 176.600 0.017 0.000 0.985 839 E CA 1.327 57.736 56.400 0.015 0.000 0.801 839 E CB -1.218 28.491 29.700 0.014 0.000 0.750 839 E HN 0.233 nan 8.360 nan 0.000 0.452 840 T N 1.215 115.780 114.554 0.019 0.000 2.746 840 T HA -0.095 4.255 4.350 0.000 0.000 0.267 840 T C 2.126 176.838 174.700 0.020 0.000 1.039 840 T CA 1.098 63.211 62.100 0.022 0.000 1.142 840 T CB -0.180 68.704 68.868 0.026 0.000 0.866 840 T HN -0.037 nan 8.240 nan 0.000 0.444 841 V N 1.357 121.282 119.914 0.017 0.000 2.295 841 V HA -0.157 3.963 4.120 0.000 0.000 0.246 841 V C 2.603 178.705 176.094 0.013 0.000 1.049 841 V CA 1.897 64.206 62.300 0.015 0.000 1.024 841 V CB -0.564 31.267 31.823 0.014 0.000 0.648 841 V HN 0.402 nan 8.190 nan 0.000 0.447 842 E N 0.546 120.754 120.200 0.013 0.000 2.077 842 E HA -0.216 4.134 4.350 0.000 0.000 0.193 842 E C 2.171 178.778 176.600 0.012 0.000 0.989 842 E CA 1.586 57.993 56.400 0.011 0.000 0.800 842 E CB -0.235 29.471 29.700 0.011 0.000 0.746 842 E HN 0.522 nan 8.360 nan 0.000 0.452 843 K N -0.268 120.141 120.400 0.015 0.000 2.057 843 K HA -0.071 4.249 4.320 0.000 0.000 0.207 843 K C 2.242 178.852 176.600 0.016 0.000 1.049 843 K CA 1.476 57.773 56.287 0.016 0.000 0.931 843 K CB -0.219 32.293 32.500 0.020 0.000 0.714 843 K HN 0.184 nan 8.250 nan 0.000 0.440 844 I N 0.861 121.441 120.570 0.016 0.000 2.163 844 I HA -0.326 3.844 4.170 0.000 0.000 0.243 844 I C 2.681 178.805 176.117 0.011 0.000 1.085 844 I CA 1.219 62.528 61.300 0.015 0.000 1.347 844 I CB -0.195 37.814 38.000 0.014 0.000 1.044 844 I HN 0.196 nan 8.210 nan 0.000 0.408 845 Q N 0.920 120.726 119.800 0.010 0.000 2.050 845 Q HA -0.220 4.121 4.340 0.000 0.000 0.202 845 Q C 2.238 178.242 176.000 0.007 0.000 0.980 845 Q CA 3.030 58.837 55.803 0.008 0.000 0.840 845 Q CB -0.582 28.160 28.738 0.007 0.000 0.898 845 Q HN 0.624 nan 8.270 nan 0.000 0.424 846 T N -2.243 112.316 114.554 0.008 0.000 2.821 846 T HA -0.022 4.328 4.350 0.000 0.000 0.267 846 T C 1.865 176.570 174.700 0.008 0.000 1.046 846 T CA 1.345 63.449 62.100 0.008 0.000 1.139 846 T CB -0.690 68.183 68.868 0.008 0.000 0.871 846 T HN 0.324 nan 8.240 nan 0.000 0.454 847 A N 1.327 124.153 122.820 0.009 0.000 1.969 847 A HA 0.174 4.494 4.320 0.000 0.000 0.218 847 A C 2.308 179.896 177.584 0.008 0.000 1.169 847 A CA 1.409 53.452 52.037 0.009 0.000 0.635 847 A CB -0.850 18.157 19.000 0.012 0.000 0.810 847 A HN 0.480 nan 8.150 nan 0.000 0.445 848 L N 0.175 121.403 121.223 0.007 0.000 2.017 848 L HA -0.015 4.325 4.340 0.000 0.000 0.208 848 L C 2.384 179.256 176.870 0.004 0.000 1.073 848 L CA 2.413 57.256 54.840 0.005 0.000 0.745 848 L CB -1.187 40.875 42.059 0.004 0.000 0.894 848 L HN 0.283 nan 8.230 nan 0.000 0.432 849 G N -1.504 107.299 108.800 0.004 0.000 2.432 849 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 849 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 849 G C 1.394 176.296 174.900 0.004 0.000 1.135 849 G CA 0.716 45.818 45.100 0.004 0.000 0.767 849 G HN 0.581 nan 8.290 nan 0.000 0.550 850 Q N -0.236 119.567 119.800 0.004 0.000 2.360 850 Q HA 0.127 4.467 4.340 0.000 0.000 0.202 850 Q C 0.305 176.307 176.000 0.004 0.000 0.915 850 Q CA -0.356 55.449 55.803 0.004 0.000 0.943 850 Q CB 0.346 29.087 28.738 0.005 0.000 1.064 850 Q HN 0.302 nan 8.270 nan 0.000 0.511 851 N N 2.154 120.857 118.700 0.004 0.000 2.721 851 N HA -0.174 4.566 4.740 0.000 0.000 0.249 851 N C -1.003 174.510 175.510 0.004 0.000 1.072 851 N CA 0.922 53.974 53.050 0.004 0.000 0.710 851 N CB -0.762 37.727 38.487 0.003 0.000 0.993 851 N HN 0.346 nan 8.380 nan 0.000 0.547 852 D N 1.549 121.952 120.400 0.005 0.000 2.494 852 D HA 0.056 4.696 4.640 0.000 0.000 0.217 852 D C 1.732 178.037 176.300 0.007 0.000 1.153 852 D CA -0.306 53.697 54.000 0.006 0.000 0.954 852 D CB 0.510 41.314 40.800 0.007 0.000 1.034 852 D HN 0.239 nan 8.370 nan 0.000 0.518 853 Q N 3.044 122.847 119.800 0.006 0.000 2.224 853 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 853 Q C 1.320 177.325 176.000 0.008 0.000 0.970 853 Q CA 1.090 56.897 55.803 0.007 0.000 0.865 853 Q CB -0.424 28.317 28.738 0.005 0.000 0.922 853 Q HN 0.349 nan 8.270 nan 0.000 0.445 854 A N 1.705 124.529 122.820 0.006 0.000 1.855 854 A HA -0.022 4.298 4.320 0.000 0.000 0.215 854 A C 1.553 179.143 177.584 0.010 0.000 1.191 854 A CA 1.429 53.469 52.037 0.005 0.000 0.613 854 A CB -0.999 18.002 19.000 0.002 0.000 0.829 854 A HN 0.464 nan 8.150 nan 0.000 0.442 858 S N -1.273 114.461 115.700 0.057 0.000 2.382 858 S HA -0.136 4.335 4.470 0.000 0.000 0.228 858 S C 1.585 176.257 174.600 0.119 0.000 1.027 858 S CA 1.824 60.072 58.200 0.080 0.000 0.991 858 S CB -0.995 62.232 63.200 0.044 0.000 0.823 858 S HN 0.520 nan 8.310 nan 0.000 0.469 859 T N 2.969 117.572 114.554 0.082 0.000 2.737 859 T HA 0.122 4.472 4.350 0.000 0.000 0.265 859 T C 1.780 176.530 174.700 0.083 0.000 1.038 859 T CA 1.213 63.356 62.100 0.071 0.000 1.144 859 T CB -0.320 68.576 68.868 0.047 0.000 0.866 859 T HN 0.261 nan 8.240 nan 0.000 0.434 860 I N 1.255 121.877 120.570 0.085 0.000 2.226 860 I HA -0.180 3.990 4.170 0.000 0.000 0.245 860 I C 2.403 178.603 176.117 0.139 0.000 1.100 860 I CA 1.509 62.859 61.300 0.084 0.000 1.374 860 I CB -1.332 36.704 38.000 0.059 0.000 1.057 860 I HN 0.446 nan 8.210 nan 0.000 0.413 861 H N 2.103 121.223 119.070 0.083 0.000 2.319 861 H HA -0.195 4.361 4.556 0.000 0.000 0.297 861 H C 2.135 177.522 175.328 0.098 0.000 1.097 861 H CA 2.026 58.137 56.048 0.105 0.000 1.285 861 H CB 0.269 30.070 29.762 0.066 0.000 1.368 861 H HN 0.296 nan 8.280 nan 0.000 0.495 862 K N -0.080 120.363 120.400 0.072 0.000 2.057 862 K HA -0.111 4.209 4.320 0.000 0.000 0.206 862 K C 2.362 178.967 176.600 0.009 0.000 1.050 862 K CA 0.969 57.265 56.287 0.015 0.000 0.935 862 K CB -0.076 32.469 32.500 0.074 0.000 0.715 862 K HN 0.119 nan 8.250 nan 0.000 0.439 863 L N 0.816 122.067 121.223 0.047 0.000 2.046 863 L HA -0.190 4.150 4.340 0.000 0.000 0.208 863 L C 2.214 179.137 176.870 0.088 0.000 1.077 863 L CA 1.827 56.701 54.840 0.057 0.000 0.747 863 L CB -0.604 41.486 42.059 0.052 0.000 0.896 863 L HN 0.278 nan 8.230 nan 0.000 0.432 864 H N -1.147 117.893 119.070 -0.050 0.000 2.290 864 H HA -0.157 4.399 4.556 0.000 0.000 0.298 864 H C 2.026 177.304 175.328 -0.083 0.000 1.087 864 H CA 1.031 57.039 56.048 -0.067 0.000 1.291 864 H CB -0.141 29.575 29.762 -0.077 0.000 1.369 864 H HN 0.496 nan 8.280 nan 0.000 0.492 865 G N 0.235 108.943 108.800 -0.154 0.000 2.513 865 G HA2 -0.361 3.599 3.960 0.000 0.000 0.219 865 G HA3 -0.361 3.599 3.960 0.000 0.000 0.219 865 G C 1.851 176.782 174.900 0.051 0.000 1.160 865 G CA 1.101 46.117 45.100 -0.140 0.000 0.767 865 G HN 0.583 nan 8.290 nan 0.000 0.571 866 A N 1.242 124.099 122.820 0.062 0.000 1.877 866 A HA -0.047 4.273 4.320 0.000 0.000 0.216 866 A C 2.776 180.440 177.584 0.133 0.000 1.186 866 A CA 2.797 54.903 52.037 0.115 0.000 0.620 866 A CB -0.950 18.093 19.000 0.073 0.000 0.822 866 A HN 0.909 nan 8.150 nan 0.000 0.443 867 S N -0.745 115.012 115.700 0.095 0.000 2.419 867 S HA -0.222 4.248 4.470 0.000 0.000 0.235 867 S C 1.768 176.385 174.600 0.028 0.000 1.019 867 S CA 1.504 59.752 58.200 0.080 0.000 0.982 867 S CB -1.458 61.799 63.200 0.096 0.000 0.789 867 S HN 0.561 nan 8.310 nan 0.000 0.490 868 C N 0.201 119.475 119.300 -0.043 0.000 2.449 868 C HA 0.122 4.582 4.460 0.000 0.000 0.283 868 C C 1.278 175.972 174.990 -0.494 0.000 1.453 868 C CA 0.188 59.036 59.018 -0.283 0.000 1.779 868 C CB -1.773 25.698 27.740 -0.448 0.000 1.779 868 C HN 0.732 nan 8.230 nan 0.000 0.546 869 Y N -2.816 117.473 120.300 -0.019 0.000 2.641 869 Y HA 0.228 4.778 4.550 0.000 0.000 0.248 869 Y C 1.625 177.518 175.900 -0.013 0.000 1.170 869 Y CA -0.209 57.876 58.100 -0.025 0.000 1.201 869 Y CB -0.185 38.259 38.460 -0.027 0.000 1.232 869 Y HN 0.221 nan 8.280 nan 0.000 0.537 870 C N -0.134 119.228 119.300 0.104 0.000 3.125 870 C HA 0.474 4.934 4.460 0.000 0.000 0.284 870 C C 1.681 176.715 174.990 0.074 0.000 1.386 870 C CA -0.014 59.064 59.018 0.100 0.000 1.763 870 C CB -0.582 27.221 27.740 0.105 0.000 2.377 870 C HN 0.795 nan 8.230 nan 0.000 0.620 871 G N 2.105 110.923 108.800 0.031 0.000 2.393 871 G HA2 -0.175 3.785 3.960 0.000 0.000 0.299 871 G HA3 -0.175 3.785 3.960 0.000 0.000 0.299 871 G C 0.012 174.943 174.900 0.051 0.000 0.990 871 G CA 0.810 45.924 45.100 0.023 0.000 1.118 871 G HN 1.232 nan 8.290 nan 0.000 0.513 872 V N -2.665 117.277 119.914 0.046 0.000 2.260 872 V HA 0.495 4.616 4.120 0.000 0.000 0.263 872 V C -0.878 175.243 176.094 0.045 0.000 1.036 872 V CA -1.653 60.681 62.300 0.056 0.000 0.874 872 V CB 1.479 33.337 31.823 0.060 0.000 1.116 872 V HN 0.076 nan 8.190 nan 0.000 0.454 873 P HA -0.078 nan 4.420 nan 0.000 0.215 873 P C 1.726 179.036 177.300 0.017 0.000 1.153 873 P CA 1.773 64.893 63.100 0.033 0.000 0.853 873 P CB 0.167 31.896 31.700 0.049 0.000 0.788 874 T N -1.226 113.343 114.554 0.024 0.000 2.777 874 T HA -0.104 4.246 4.350 0.000 0.000 0.266 874 T C 1.761 176.449 174.700 -0.021 0.000 1.040 874 T CA 1.885 63.973 62.100 -0.020 0.000 1.141 874 T CB -1.246 67.598 68.868 -0.039 0.000 0.868 874 T HN 0.175 nan 8.240 nan 0.000 0.444 875 T N 1.923 116.478 114.554 0.003 0.000 2.684 875 T HA -0.165 4.185 4.350 0.000 0.000 0.267 875 T C 2.042 176.726 174.700 -0.027 0.000 1.036 875 T CA 1.383 63.481 62.100 -0.004 0.000 1.148 875 T CB -0.326 68.555 68.868 0.021 0.000 0.863 875 T HN 0.426 nan 8.240 nan 0.000 0.436 876 Q N 0.552 120.348 119.800 -0.007 0.000 2.096 876 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 876 Q C 2.524 178.464 176.000 -0.099 0.000 0.982 876 Q CA 1.367 57.167 55.803 -0.006 0.000 0.850 876 Q CB -0.052 28.710 28.738 0.041 0.000 0.901 876 Q HN 0.385 nan 8.270 nan 0.000 0.422 877 R N -0.127 120.331 120.500 -0.069 0.000 2.075 877 R HA -0.087 4.254 4.340 0.000 0.000 0.232 877 R C 2.385 178.616 176.300 -0.115 0.000 1.126 877 R CA 1.047 57.097 56.100 -0.082 0.000 0.963 877 R CB -0.164 30.103 30.300 -0.055 0.000 0.858 877 R HN 0.311 nan 8.270 nan 0.000 0.435 878 L N -0.128 121.035 121.223 -0.100 0.000 2.046 878 L HA -0.264 4.076 4.340 0.000 0.000 0.208 878 L C 2.681 179.470 176.870 -0.136 0.000 1.077 878 L CA 1.156 55.939 54.840 -0.094 0.000 0.747 878 L CB -0.399 41.621 42.059 -0.065 0.000 0.896 878 L HN 0.380 nan 8.230 nan 0.000 0.432 879 C N -0.672 118.509 119.300 -0.197 0.000 2.413 879 C HA -0.203 4.258 4.460 0.000 0.000 0.276 879 C C 2.870 177.594 174.990 -0.443 0.000 1.248 879 C CA 1.053 59.894 59.018 -0.296 0.000 1.742 879 C CB -0.696 26.844 27.740 -0.333 0.000 2.017 879 C HN 0.559 nan 8.230 nan 0.000 0.481 880 Q N 1.496 120.953 119.800 -0.570 0.000 2.084 880 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 880 Q C 1.797 177.714 176.000 -0.139 0.000 0.978 880 Q CA 1.972 57.557 55.803 -0.363 0.000 0.844 880 Q CB -0.429 28.195 28.738 -0.190 0.000 0.898 880 Q HN 0.682 nan 8.270 nan 0.000 0.426 881 E N -0.367 119.762 120.200 -0.119 0.000 2.072 881 E HA -0.125 4.225 4.350 0.000 0.000 0.191 881 E C 2.012 178.583 176.600 -0.049 0.000 0.985 881 E CA 1.410 57.772 56.400 -0.064 0.000 0.801 881 E CB -0.126 29.541 29.700 -0.056 0.000 0.750 881 E HN 0.440 nan 8.360 nan 0.000 0.452 882 I N 0.796 121.329 120.570 -0.061 0.000 2.233 882 I HA -0.227 3.943 4.170 0.000 0.000 0.243 882 I C 2.620 178.729 176.117 -0.014 0.000 1.093 882 I CA 1.066 62.346 61.300 -0.034 0.000 1.380 882 I CB -0.150 37.829 38.000 -0.034 0.000 1.067 882 I HN 0.104 nan 8.210 nan 0.000 0.413 883 E N 0.899 121.090 120.200 -0.015 0.000 2.058 883 E HA -0.225 4.125 4.350 0.000 0.000 0.194 883 E C 2.267 178.892 176.600 0.042 0.000 0.997 883 E CA 1.813 58.239 56.400 0.042 0.000 0.801 883 E CB 0.043 29.812 29.700 0.114 0.000 0.746 883 E HN 0.303 nan 8.360 nan 0.000 0.450 884 S N 0.143 115.859 115.700 0.028 0.000 2.365 884 S HA -0.232 4.239 4.470 0.000 0.000 0.225 884 S C 1.981 176.590 174.600 0.015 0.000 1.039 884 S CA 1.218 59.434 58.200 0.026 0.000 1.033 884 S CB -0.376 62.833 63.200 0.015 0.000 0.887 884 S HN 0.522 nan 8.310 nan 0.000 0.447 885 A N 1.096 123.919 122.820 0.005 0.000 1.898 885 A HA 0.025 4.345 4.320 0.000 0.000 0.216 885 A C 2.115 179.703 177.584 0.006 0.000 1.181 885 A CA 1.090 53.129 52.037 0.002 0.000 0.620 885 A CB -0.689 18.308 19.000 -0.004 0.000 0.819 885 A HN 0.459 nan 8.150 nan 0.000 0.442 886 L N -0.707 120.522 121.223 0.009 0.000 2.042 886 L HA -0.207 4.133 4.340 0.000 0.000 0.210 886 L C 2.420 179.297 176.870 0.011 0.000 1.076 886 L CA 1.728 56.574 54.840 0.011 0.000 0.749 886 L CB -0.408 41.661 42.059 0.017 0.000 0.893 886 L HN 0.319 nan 8.230 nan 0.000 0.432 887 K N -0.102 120.308 120.400 0.016 0.000 2.442 887 K HA -0.087 4.233 4.320 0.000 0.000 0.198 887 K C 1.564 178.169 176.600 0.008 0.000 1.042 887 K CA 0.781 57.075 56.287 0.013 0.000 0.958 887 K CB 0.022 32.534 32.500 0.021 0.000 0.766 887 K HN 0.291 nan 8.250 nan 0.000 0.474 888 R N 0.492 120.997 120.500 0.008 0.000 2.427 888 R HA 0.057 4.398 4.340 0.000 0.000 0.262 888 R C -0.349 175.953 176.300 0.003 0.000 0.943 888 R CA -0.023 56.080 56.100 0.005 0.000 1.081 888 R CB 0.387 30.689 30.300 0.004 0.000 1.166 888 R HN 0.053 nan 8.270 nan 0.000 0.534 889 Q N -0.429 119.373 119.800 0.003 0.000 2.481 889 Q HA -0.140 4.200 4.340 0.000 0.000 0.272 889 Q C -0.732 175.269 176.000 0.001 0.000 1.157 889 Q CA 1.092 56.896 55.803 0.002 0.000 0.935 889 Q CB -2.352 26.387 28.738 0.001 0.000 1.338 889 Q HN 0.183 nan 8.270 nan 0.000 0.494 890 T N 1.999 116.554 114.554 0.002 0.000 2.853 890 T HA 0.315 4.665 4.350 0.000 0.000 0.298 890 T C -1.983 172.717 174.700 0.001 0.000 0.978 890 T CA -0.938 61.163 62.100 0.000 0.000 1.152 890 T CB 0.582 69.449 68.868 -0.001 0.000 0.914 890 T HN -0.003 nan 8.240 nan 0.000 0.539 891 P HA 0.032 nan 4.420 nan 0.000 0.264 891 P C 1.091 178.391 177.300 0.000 0.000 1.183 891 P CA -0.082 63.018 63.100 0.000 0.000 0.763 891 P CB 0.433 32.133 31.700 -0.000 0.000 0.807 892 V N 3.185 123.100 119.914 0.001 0.000 2.380 892 V HA -0.269 3.851 4.120 0.000 0.000 0.251 892 V C 2.231 178.325 176.094 0.000 0.000 1.063 892 V CA 2.316 64.617 62.300 0.002 0.000 1.055 892 V CB -0.927 30.898 31.823 0.003 0.000 0.657 892 V HN 0.688 nan 8.190 nan 0.000 0.455 893 E N -0.236 119.964 120.200 0.000 0.000 2.153 893 E HA -0.241 4.109 4.350 0.000 0.000 0.194 893 E C 1.642 178.241 176.600 -0.002 0.000 0.988 893 E CA 1.384 57.784 56.400 -0.000 0.000 0.811 893 E CB -0.061 29.639 29.700 -0.000 0.000 0.746 893 E HN 0.589 nan 8.360 nan 0.000 0.466 894 D N -0.143 120.256 120.400 -0.002 0.000 2.317 894 D HA -0.041 4.599 4.640 0.000 0.000 0.211 894 D C 1.228 177.525 176.300 -0.005 0.000 0.966 894 D CA 0.542 54.540 54.000 -0.003 0.000 0.876 894 D CB 0.205 41.003 40.800 -0.003 0.000 0.927 894 D HN 0.292 nan 8.370 nan 0.000 0.519 895 L N 0.405 121.626 121.223 -0.004 0.000 2.611 895 L HA 0.097 4.437 4.340 0.000 0.000 0.229 895 L C 1.957 178.823 176.870 -0.007 0.000 1.137 895 L CA -0.038 54.798 54.840 -0.007 0.000 0.901 895 L CB 0.110 42.165 42.059 -0.006 0.000 1.098 895 L HN -0.146 nan 8.230 nan 0.000 0.456 896 E N 1.636 121.833 120.200 -0.005 0.000 2.108 896 E HA -0.238 4.112 4.350 0.000 0.000 0.203 896 E C -0.708 175.888 176.600 -0.007 0.000 1.022 896 E CA 2.049 58.446 56.400 -0.004 0.000 0.823 896 E CB -0.617 29.081 29.700 -0.003 0.000 0.744 896 E HN 0.282 nan 8.360 nan 0.000 0.456 897 P HA -0.104 nan 4.420 nan 0.000 0.215 897 P C 0.706 177.998 177.300 -0.013 0.000 1.157 897 P CA 1.636 64.730 63.100 -0.010 0.000 0.863 897 P CB 0.017 31.711 31.700 -0.011 0.000 0.787 898 E N -0.708 119.483 120.200 -0.016 0.000 2.106 898 E HA -0.109 4.241 4.350 0.000 0.000 0.192 898 E C 1.969 178.558 176.600 -0.019 0.000 0.984 898 E CA 0.850 57.237 56.400 -0.021 0.000 0.806 898 E CB -0.862 28.823 29.700 -0.025 0.000 0.750 898 E HN 0.224 nan 8.360 nan 0.000 0.458 899 I N 0.363 120.924 120.570 -0.014 0.000 2.226 899 I HA -0.272 3.898 4.170 0.000 0.000 0.245 899 I C 2.080 178.193 176.117 -0.007 0.000 1.100 899 I CA 0.979 62.274 61.300 -0.009 0.000 1.374 899 I CB -0.202 37.795 38.000 -0.005 0.000 1.057 899 I HN 0.098 nan 8.210 nan 0.000 0.413 900 L N 0.164 121.383 121.223 -0.006 0.000 2.046 900 L HA -0.212 4.128 4.340 0.000 0.000 0.208 900 L C 2.512 179.378 176.870 -0.006 0.000 1.077 900 L CA 1.474 56.312 54.840 -0.004 0.000 0.747 900 L CB -0.636 41.421 42.059 -0.004 0.000 0.896 900 L HN 0.266 nan 8.230 nan 0.000 0.432 901 E N -0.050 120.143 120.200 -0.011 0.000 2.118 901 E HA -0.274 4.076 4.350 0.000 0.000 0.195 901 E C 2.082 178.675 176.600 -0.012 0.000 0.992 901 E CA 1.205 57.597 56.400 -0.014 0.000 0.804 901 E CB -0.136 29.550 29.700 -0.023 0.000 0.741 901 E HN 0.269 nan 8.360 nan 0.000 0.458 902 L N 0.816 122.031 121.223 -0.013 0.000 2.027 902 L HA -0.133 4.207 4.340 0.000 0.000 0.206 902 L C 2.008 178.878 176.870 -0.001 0.000 1.074 902 L CA 1.452 56.286 54.840 -0.010 0.000 0.745 902 L CB -0.274 41.776 42.059 -0.015 0.000 0.898 902 L HN 0.090 nan 8.230 nan 0.000 0.433 903 L N -0.365 120.859 121.223 0.001 0.000 2.042 903 L HA -0.234 4.106 4.340 0.000 0.000 0.210 903 L C 2.464 179.339 176.870 0.008 0.000 1.076 903 L CA 1.714 56.557 54.840 0.005 0.000 0.749 903 L CB -1.094 40.968 42.059 0.005 0.000 0.893 903 L HN 0.438 nan 8.230 nan 0.000 0.432 904 D N 0.406 120.810 120.400 0.006 0.000 2.104 904 D HA -0.266 4.374 4.640 0.000 0.000 0.194 904 D C 2.013 178.322 176.300 0.015 0.000 0.994 904 D CA 1.721 55.727 54.000 0.009 0.000 0.830 904 D CB 0.217 41.020 40.800 0.006 0.000 0.959 904 D HN 0.257 nan 8.370 nan 0.000 0.452 905 E N 0.310 120.518 120.200 0.013 0.000 2.106 905 E HA -0.066 4.284 4.350 0.000 0.000 0.192 905 E C 2.430 179.047 176.600 0.027 0.000 0.984 905 E CA 0.621 57.035 56.400 0.023 0.000 0.806 905 E CB -0.449 29.259 29.700 0.013 0.000 0.750 905 E HN 0.382 nan 8.360 nan 0.000 0.458 906 L N -0.159 121.077 121.223 0.021 0.000 2.201 906 L HA -0.112 4.229 4.340 0.000 0.000 0.212 906 L C 2.288 179.172 176.870 0.023 0.000 1.105 906 L CA 1.395 56.249 54.840 0.023 0.000 0.775 906 L CB -0.522 41.549 42.059 0.020 0.000 0.913 906 L HN 0.155 nan 8.230 nan 0.000 0.440 907 T N -0.264 114.302 114.554 0.020 0.000 2.746 907 T HA -0.172 4.178 4.350 0.000 0.000 0.267 907 T C 1.932 176.645 174.700 0.021 0.000 1.039 907 T CA 1.271 63.382 62.100 0.018 0.000 1.142 907 T CB -0.029 68.848 68.868 0.015 0.000 0.866 907 T HN 0.299 nan 8.240 nan 0.000 0.444 908 K N 0.557 120.973 120.400 0.027 0.000 2.057 908 K HA -0.028 4.292 4.320 0.000 0.000 0.207 908 K C 2.322 178.942 176.600 0.033 0.000 1.049 908 K CA 0.864 57.170 56.287 0.032 0.000 0.931 908 K CB -0.448 32.079 32.500 0.046 0.000 0.714 908 K HN 0.133 nan 8.250 nan 0.000 0.440 909 V N 2.104 122.042 119.914 0.039 0.000 2.282 909 V HA -0.295 3.825 4.120 0.000 0.000 0.249 909 V C 1.998 178.112 176.094 0.033 0.000 1.057 909 V CA 1.943 64.268 62.300 0.041 0.000 1.032 909 V CB -0.530 31.320 31.823 0.044 0.000 0.645 909 V HN 0.357 nan 8.190 nan 0.000 0.447 910 E N -0.029 120.187 120.200 0.027 0.000 2.070 910 E HA -0.249 4.101 4.350 0.000 0.000 0.197 910 E C 2.418 179.026 176.600 0.014 0.000 1.004 910 E CA 1.696 58.108 56.400 0.020 0.000 0.805 910 E CB -0.347 29.363 29.700 0.017 0.000 0.744 910 E HN 0.534 nan 8.360 nan 0.000 0.451 911 S N 0.144 115.852 115.700 0.013 0.000 2.356 911 S HA -0.178 4.292 4.470 0.000 0.000 0.223 911 S C 2.085 176.687 174.600 0.003 0.000 1.032 911 S CA 1.213 59.417 58.200 0.006 0.000 1.005 911 S CB -0.206 62.998 63.200 0.006 0.000 0.867 911 S HN 0.346 nan 8.310 nan 0.000 0.449 912 A N 0.765 123.591 122.820 0.010 0.000 1.902 912 A HA 0.001 4.321 4.320 0.000 0.000 0.217 912 A C 2.352 179.941 177.584 0.007 0.000 1.181 912 A CA 1.808 53.850 52.037 0.010 0.000 0.623 912 A CB -1.059 17.955 19.000 0.024 0.000 0.818 912 A HN 0.457 nan 8.150 nan 0.000 0.443 913 V N 0.301 120.226 119.914 0.017 0.000 2.295 913 V HA -0.287 3.833 4.120 0.000 0.000 0.246 913 V C 2.413 178.499 176.094 -0.013 0.000 1.049 913 V CA 2.354 64.663 62.300 0.015 0.000 1.024 913 V CB -0.762 31.081 31.823 0.033 0.000 0.648 913 V HN 0.553 nan 8.190 nan 0.000 0.447 914 K N 0.050 120.444 120.400 -0.010 0.000 2.113 914 K HA -0.275 4.045 4.320 0.000 0.000 0.208 914 K C 2.538 179.116 176.600 -0.036 0.000 1.047 914 K CA 2.004 58.278 56.287 -0.021 0.000 0.928 914 K CB -0.416 32.076 32.500 -0.013 0.000 0.716 914 K HN 0.656 nan 8.250 nan 0.000 0.446 915 Q N 0.907 120.686 119.800 -0.035 0.000 2.046 915 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 915 Q C 2.304 178.255 176.000 -0.081 0.000 0.975 915 Q CA 1.881 57.655 55.803 -0.048 0.000 0.836 915 Q CB -1.006 27.711 28.738 -0.036 0.000 0.896 915 Q HN 0.186 nan 8.270 nan 0.000 0.428 916 V N 0.861 120.716 119.914 -0.098 0.000 2.427 916 V HA -0.198 3.923 4.120 0.000 0.000 0.248 916 V C 2.525 178.481 176.094 -0.229 0.000 1.051 916 V CA 1.602 63.789 62.300 -0.187 0.000 1.048 916 V CB -0.474 31.232 31.823 -0.196 0.000 0.666 916 V HN 0.623 nan 8.190 nan 0.000 0.456 917 L N 0.760 121.892 121.223 -0.152 0.000 2.275 917 L HA -0.110 4.231 4.340 0.000 0.000 0.215 917 L C 2.551 179.355 176.870 -0.110 0.000 1.119 917 L CA 1.544 56.306 54.840 -0.131 0.000 0.790 917 L CB -0.572 41.443 42.059 -0.073 0.000 0.919 917 L HN 0.564 nan 8.230 nan 0.000 0.443 918 S N -1.574 114.067 115.700 -0.098 0.000 2.489 918 S HA -0.041 4.429 4.470 0.000 0.000 0.228 918 S C 0.940 175.485 174.600 -0.092 0.000 0.995 918 S CA -0.000 58.153 58.200 -0.078 0.000 0.934 918 S CB 0.025 63.190 63.200 -0.060 0.000 0.771 918 S HN 0.435 nan 8.310 nan 0.000 0.522 919 Q N 0.000 119.722 119.800 -0.131 0.000 2.315 919 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 919 Q CA 0.000 55.718 55.803 -0.142 0.000 1.022 919 Q CB 0.000 28.639 28.738 -0.164 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481