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 2nqb_1_C DATA FIRST_RESID 814 DATA SEQUENCE AKSRSNRAGL QFPVGRIHRL LRKGNYAERV GAGAPVYLAA VMEYLAAEVL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAIRNDEEL NKLLSGVTIA QGGVLPNIQA 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 0.000 177.590 177.584 0.010 0.000 1.274 814 A CA 0.000 52.042 52.037 0.009 0.000 0.836 814 A CB 0.000 19.005 19.000 0.008 0.000 0.831 815 K N 1.286 121.693 120.400 0.012 0.000 2.123 815 K HA 0.653 4.973 4.320 -0.000 0.000 0.259 815 K C 0.661 177.271 176.600 0.018 0.000 0.960 815 K CA -0.275 56.020 56.287 0.014 0.000 0.872 815 K CB 1.767 34.276 32.500 0.014 0.000 1.079 815 K HN 0.933 nan 8.250 nan 0.000 0.440 816 S N 1.359 117.070 115.700 0.019 0.000 2.585 816 S HA 0.141 4.611 4.470 -0.000 0.000 0.273 816 S C 0.965 175.583 174.600 0.030 0.000 1.339 816 S CA -0.448 57.767 58.200 0.024 0.000 1.028 816 S CB 1.195 64.409 63.200 0.023 0.000 0.906 816 S HN 0.591 nan 8.310 nan 0.000 0.528 817 R N 1.395 121.918 120.500 0.039 0.000 2.115 817 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 817 R C 2.388 178.716 176.300 0.045 0.000 1.111 817 R CA 1.382 57.509 56.100 0.046 0.000 0.976 817 R CB -0.634 29.704 30.300 0.064 0.000 0.870 817 R HN 0.709 nan 8.270 nan 0.000 0.445 818 S N 1.027 116.756 115.700 0.048 0.000 2.368 818 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 818 S C 1.596 176.220 174.600 0.041 0.000 1.030 818 S CA 1.440 59.671 58.200 0.052 0.000 0.999 818 S CB -0.299 62.936 63.200 0.059 0.000 0.844 818 S HN 0.354 nan 8.310 nan 0.000 0.459 819 N N 1.163 119.882 118.700 0.033 0.000 2.084 819 N HA -0.066 4.674 4.740 -0.000 0.000 0.190 819 N C 1.766 177.289 175.510 0.021 0.000 1.030 819 N CA 1.234 54.299 53.050 0.025 0.000 0.849 819 N CB -0.085 38.415 38.487 0.021 0.000 1.012 819 N HN 0.272 nan 8.380 nan 0.000 0.423 820 R N -0.421 120.092 120.500 0.022 0.000 2.127 820 R HA -0.022 4.318 4.340 -0.000 0.000 0.238 820 R C 1.879 178.188 176.300 0.015 0.000 1.134 820 R CA 1.279 57.390 56.100 0.018 0.000 0.975 820 R CB -0.254 30.059 30.300 0.021 0.000 0.865 820 R HN 0.250 nan 8.270 nan 0.000 0.447 821 A N 0.046 122.877 122.820 0.018 0.000 2.123 821 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 821 A C 1.370 178.956 177.584 0.003 0.000 1.152 821 A CA 0.726 52.769 52.037 0.010 0.000 0.728 821 A CB -0.007 19.003 19.000 0.017 0.000 0.814 821 A HN 0.417 nan 8.150 nan 0.000 0.464 822 G N -0.960 107.847 108.800 0.011 0.000 2.212 822 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.255 822 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.255 822 G C -0.200 174.710 174.900 0.017 0.000 1.062 822 G CA 0.433 45.538 45.100 0.009 0.000 0.815 822 G HN 0.477 nan 8.290 nan 0.000 0.497 823 L N -1.226 120.018 121.223 0.035 0.000 2.323 823 L HA 0.543 4.882 4.340 -0.000 0.000 0.265 823 L C 1.109 178.036 176.870 0.096 0.000 1.012 823 L CA -1.304 53.573 54.840 0.062 0.000 0.820 823 L CB 1.628 43.729 42.059 0.070 0.000 1.334 823 L HN -0.032 nan 8.230 nan 0.000 0.427 824 Q N 0.539 120.430 119.800 0.153 0.000 2.259 824 Q HA 0.199 4.539 4.340 -0.000 0.000 0.201 824 Q C -0.062 176.071 176.000 0.221 0.000 0.938 824 Q CA 0.704 56.611 55.803 0.173 0.000 0.872 824 Q CB 0.165 29.026 28.738 0.205 0.000 0.971 824 Q HN 0.335 nan 8.270 nan 0.000 0.494 825 F N 3.632 123.590 119.950 0.013 0.000 2.529 825 F HA 0.091 4.618 4.527 -0.000 0.000 0.365 825 F C -1.553 174.258 175.800 0.020 0.000 1.102 825 F CA -2.350 55.660 58.000 0.016 0.000 1.271 825 F CB 0.175 39.186 39.000 0.018 0.000 1.120 825 F HN -0.048 nan 8.300 nan 0.000 0.579 826 P HA -0.003 nan 4.420 nan 0.000 0.263 826 P C 0.799 178.152 177.300 0.089 0.000 1.345 826 P CA 0.317 63.447 63.100 0.050 0.000 1.119 826 P CB 0.485 32.178 31.700 -0.011 0.000 1.363 827 V N 4.325 124.297 119.914 0.097 0.000 2.287 827 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 827 V C 2.778 178.944 176.094 0.119 0.000 1.053 827 V CA 2.768 65.129 62.300 0.102 0.000 1.027 827 V CB -1.504 30.371 31.823 0.087 0.000 0.646 827 V HN 0.552 nan 8.190 nan 0.000 0.447 828 G N -0.446 108.415 108.800 0.101 0.000 2.440 828 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 828 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 828 G C 1.692 176.652 174.900 0.099 0.000 1.154 828 G CA 1.096 46.258 45.100 0.102 0.000 0.767 828 G HN 0.469 nan 8.290 nan 0.000 0.552 829 R N 0.080 120.624 120.500 0.073 0.000 2.075 829 R HA 0.102 4.442 4.340 -0.000 0.000 0.232 829 R C 2.522 178.877 176.300 0.092 0.000 1.126 829 R CA 1.101 57.238 56.100 0.062 0.000 0.963 829 R CB -0.381 29.938 30.300 0.032 0.000 0.858 829 R HN 0.412 nan 8.270 nan 0.000 0.435 830 I N 0.039 120.673 120.570 0.106 0.000 2.315 830 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 830 I C 2.333 178.538 176.117 0.147 0.000 1.117 830 I CA 1.099 62.466 61.300 0.112 0.000 1.404 830 I CB -0.434 37.630 38.000 0.106 0.000 1.071 830 I HN 0.359 nan 8.210 nan 0.000 0.419 831 H N 1.498 120.599 119.070 0.052 0.000 2.353 831 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 831 H C 2.275 177.635 175.328 0.054 0.000 1.090 831 H CA 1.672 57.749 56.048 0.049 0.000 1.327 831 H CB -0.087 29.701 29.762 0.042 0.000 1.383 831 H HN 0.179 nan 8.280 nan 0.000 0.508 832 R N 0.003 120.617 120.500 0.190 0.000 2.092 832 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 832 R C 2.530 178.902 176.300 0.120 0.000 1.119 832 R CA 1.005 57.162 56.100 0.096 0.000 0.970 832 R CB -0.115 30.213 30.300 0.047 0.000 0.864 832 R HN 0.310 nan 8.270 nan 0.000 0.440 833 L N 0.521 121.824 121.223 0.133 0.000 2.141 833 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 833 L C 2.318 179.322 176.870 0.223 0.000 1.094 833 L CA 0.859 55.788 54.840 0.147 0.000 0.763 833 L CB -0.216 41.919 42.059 0.127 0.000 0.908 833 L HN 0.252 nan 8.230 nan 0.000 0.437 834 L N -0.788 120.565 121.223 0.215 0.000 2.056 834 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 834 L C 2.784 179.840 176.870 0.310 0.000 1.078 834 L CA 1.162 56.161 54.840 0.265 0.000 0.749 834 L CB -0.412 41.723 42.059 0.126 0.000 0.901 834 L HN 0.191 nan 8.230 nan 0.000 0.433 835 R N 0.693 121.331 120.500 0.230 0.000 2.092 835 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 835 R C 2.225 178.584 176.300 0.100 0.000 1.119 835 R CA 1.585 57.781 56.100 0.159 0.000 0.970 835 R CB -0.175 30.190 30.300 0.108 0.000 0.864 835 R HN 0.458 nan 8.270 nan 0.000 0.440 836 K N -0.669 119.786 120.400 0.091 0.000 2.361 836 K HA 0.064 4.384 4.320 -0.000 0.000 0.196 836 K C 1.596 178.185 176.600 -0.018 0.000 1.039 836 K CA 1.153 57.462 56.287 0.035 0.000 1.001 836 K CB 0.261 32.783 32.500 0.037 0.000 0.795 836 K HN 0.072 nan 8.250 nan 0.000 0.495 837 G N 1.473 110.267 108.800 -0.009 0.000 3.124 837 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 837 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 837 G C -0.613 173.830 174.900 -0.761 0.000 1.181 837 G CA -0.363 44.542 45.100 -0.324 0.000 0.803 837 G HN 0.492 nan 8.290 nan 0.000 0.529 838 N N -1.457 117.022 118.700 -0.368 0.000 2.696 838 N HA -0.218 4.522 4.740 -0.000 0.000 0.256 838 N C 0.169 175.458 175.510 -0.369 0.000 1.031 838 N CA 0.623 53.498 53.050 -0.291 0.000 0.730 838 N CB -1.391 36.952 38.487 -0.240 0.000 0.894 838 N HN 0.605 nan 8.380 nan 0.000 0.544 839 Y N -1.174 119.136 120.300 0.016 0.000 2.522 839 Y HA 0.555 5.105 4.550 -0.000 0.000 0.277 839 Y C 1.293 177.198 175.900 0.009 0.000 1.104 839 Y CA 0.451 58.558 58.100 0.012 0.000 1.260 839 Y CB 0.680 39.148 38.460 0.013 0.000 1.151 839 Y HN 0.379 nan 8.280 nan 0.000 0.539 840 A N -0.639 122.269 122.820 0.148 0.000 2.601 840 A HA 0.430 4.750 4.320 -0.000 0.000 0.291 840 A C 0.006 177.628 177.584 0.063 0.000 1.075 840 A CA -0.612 51.478 52.037 0.088 0.000 0.671 840 A CB 0.793 19.844 19.000 0.085 0.000 1.277 840 A HN -0.057 nan 8.150 nan 0.000 0.417 841 E N 0.153 120.379 120.200 0.043 0.000 2.150 841 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 841 E C 0.230 176.857 176.600 0.046 0.000 0.985 841 E CA 1.193 57.614 56.400 0.035 0.000 0.814 841 E CB 0.004 29.719 29.700 0.024 0.000 0.752 841 E HN 0.511 nan 8.360 nan 0.000 0.466 842 R N -0.703 119.828 120.500 0.052 0.000 2.744 842 R HA 0.558 4.898 4.340 -0.000 0.000 0.279 842 R C -1.131 175.212 176.300 0.071 0.000 0.977 842 R CA -0.572 55.565 56.100 0.061 0.000 0.906 842 R CB 2.681 33.008 30.300 0.045 0.000 1.197 842 R HN -0.228 nan 8.270 nan 0.000 0.463 843 V N 1.687 121.662 119.914 0.101 0.000 2.443 843 V HA 0.483 4.603 4.120 -0.000 0.000 0.293 843 V C 0.455 176.592 176.094 0.072 0.000 1.021 843 V CA -0.865 61.485 62.300 0.083 0.000 0.848 843 V CB 1.754 33.655 31.823 0.131 0.000 0.998 843 V HN 0.957 nan 8.190 nan 0.000 0.424 844 G N 2.701 111.500 108.800 -0.001 0.000 2.606 844 G HA2 0.436 4.396 3.960 -0.000 0.000 0.252 844 G HA3 0.436 4.396 3.960 -0.000 0.000 0.252 844 G C 1.092 175.948 174.900 -0.073 0.000 1.206 844 G CA 0.207 45.305 45.100 -0.003 0.000 0.861 844 G HN 1.025 nan 8.290 nan 0.000 0.561 845 A N 0.546 123.367 122.820 0.001 0.000 1.972 845 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 845 A C 2.505 180.053 177.584 -0.060 0.000 1.169 845 A CA 2.215 54.251 52.037 -0.003 0.000 0.635 845 A CB -0.671 18.370 19.000 0.070 0.000 0.810 845 A HN 1.009 nan 8.150 nan 0.000 0.446 846 G N -0.949 107.831 108.800 -0.034 0.000 2.464 846 G HA2 0.156 4.115 3.960 -0.000 0.000 0.217 846 G HA3 0.156 4.115 3.960 -0.000 0.000 0.217 846 G C 1.639 176.532 174.900 -0.011 0.000 1.138 846 G CA 1.103 46.201 45.100 -0.004 0.000 0.793 846 G HN 0.712 nan 8.290 nan 0.000 0.539 847 A N 2.104 124.876 122.820 -0.080 0.000 1.873 847 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 847 A C 0.998 178.541 177.584 -0.068 0.000 1.193 847 A CA 2.078 54.060 52.037 -0.091 0.000 0.629 847 A CB -1.221 17.700 19.000 -0.132 0.000 0.826 847 A HN 0.410 nan 8.150 nan 0.000 0.447 848 P HA -0.053 nan 4.420 nan 0.000 0.221 848 P C 1.551 178.858 177.300 0.011 0.000 1.150 848 P CA 1.234 64.286 63.100 -0.081 0.000 0.800 848 P CB -0.145 31.456 31.700 -0.165 0.000 0.787 849 V N -0.757 119.168 119.914 0.018 0.000 2.307 849 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 849 V C 2.608 178.739 176.094 0.062 0.000 1.045 849 V CA 1.638 63.963 62.300 0.042 0.000 1.024 849 V CB -1.441 30.402 31.823 0.034 0.000 0.651 849 V HN -0.016 nan 8.190 nan 0.000 0.449 850 Y N -0.173 120.103 120.300 -0.040 0.000 2.145 850 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 850 Y C 2.344 178.220 175.900 -0.039 0.000 1.145 850 Y CA 1.799 59.874 58.100 -0.042 0.000 1.148 850 Y CB -0.012 38.419 38.460 -0.048 0.000 0.981 850 Y HN 0.208 nan 8.280 nan 0.000 0.507 851 L N 0.339 121.688 121.223 0.211 0.000 2.046 851 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 851 L C 2.416 179.330 176.870 0.073 0.000 1.077 851 L CA 2.100 57.012 54.840 0.121 0.000 0.747 851 L CB -1.238 40.847 42.059 0.044 0.000 0.896 851 L HN 0.247 nan 8.230 nan 0.000 0.432 852 A N -0.709 122.154 122.820 0.072 0.000 1.933 852 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 852 A C 2.435 180.002 177.584 -0.028 0.000 1.175 852 A CA 1.692 53.780 52.037 0.085 0.000 0.628 852 A CB -1.052 18.029 19.000 0.135 0.000 0.814 852 A HN 0.551 nan 8.150 nan 0.000 0.444 853 A N -0.606 122.187 122.820 -0.046 0.000 1.898 853 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 853 A C 2.221 179.740 177.584 -0.109 0.000 1.181 853 A CA 1.728 53.699 52.037 -0.110 0.000 0.620 853 A CB -0.853 18.042 19.000 -0.175 0.000 0.819 853 A HN 0.364 nan 8.150 nan 0.000 0.442 854 V N -0.223 119.655 119.914 -0.060 0.000 2.358 854 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 854 V C 2.631 178.709 176.094 -0.027 0.000 1.047 854 V CA 2.255 64.565 62.300 0.018 0.000 1.035 854 V CB -0.696 31.181 31.823 0.090 0.000 0.658 854 V HN 0.572 nan 8.190 nan 0.000 0.452 855 M N -0.430 119.105 119.600 -0.108 0.000 2.117 855 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 855 M C 2.275 178.235 176.300 -0.566 0.000 1.065 855 M CA 2.134 57.308 55.300 -0.210 0.000 1.114 855 M CB -0.457 32.093 32.600 -0.082 0.000 1.361 855 M HN 0.381 nan 8.290 nan 0.000 0.408 856 E N -0.354 119.343 120.200 -0.839 0.000 2.077 856 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 856 E C 1.938 178.291 176.600 -0.413 0.000 0.989 856 E CA 1.320 57.096 56.400 -1.040 0.000 0.800 856 E CB -0.153 29.132 29.700 -0.692 0.000 0.746 856 E HN 0.549 nan 8.360 nan 0.000 0.452 857 Y N 1.101 121.218 120.300 -0.306 0.000 2.181 857 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 857 Y C 1.804 177.618 175.900 -0.142 0.000 1.146 857 Y CA 1.468 59.459 58.100 -0.181 0.000 1.164 857 Y CB -0.231 38.142 38.460 -0.144 0.000 0.982 857 Y HN 0.028 nan 8.280 nan 0.000 0.515 858 L N -0.308 120.676 121.223 -0.399 0.000 2.093 858 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 858 L C 2.773 179.463 176.870 -0.300 0.000 1.085 858 L CA 1.004 55.602 54.840 -0.404 0.000 0.755 858 L CB -0.912 41.046 42.059 -0.168 0.000 0.904 858 L HN 0.340 nan 8.230 nan 0.000 0.435 859 A N 0.119 122.793 122.820 -0.243 0.000 1.898 859 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 859 A C 2.545 180.053 177.584 -0.128 0.000 1.181 859 A CA 1.582 53.543 52.037 -0.126 0.000 0.620 859 A CB -0.619 18.356 19.000 -0.041 0.000 0.819 859 A HN 0.379 nan 8.150 nan 0.000 0.442 860 A N -0.189 122.522 122.820 -0.182 0.000 1.883 860 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 860 A C 1.979 179.466 177.584 -0.162 0.000 1.186 860 A CA 2.215 54.172 52.037 -0.134 0.000 0.624 860 A CB -0.519 18.414 19.000 -0.112 0.000 0.822 860 A HN 0.530 nan 8.150 nan 0.000 0.444 861 E N -0.104 119.918 120.200 -0.297 0.000 2.077 861 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 861 E C 1.819 178.328 176.600 -0.151 0.000 0.989 861 E CA 1.628 57.870 56.400 -0.264 0.000 0.800 861 E CB -0.394 29.038 29.700 -0.445 0.000 0.746 861 E HN 0.254 nan 8.360 nan 0.000 0.452 862 V N 0.483 120.314 119.914 -0.138 0.000 2.358 862 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 862 V C 2.429 178.498 176.094 -0.043 0.000 1.047 862 V CA 1.606 63.861 62.300 -0.074 0.000 1.035 862 V CB -0.447 31.342 31.823 -0.056 0.000 0.658 862 V HN 0.296 nan 8.190 nan 0.000 0.452 863 L N -0.082 121.117 121.223 -0.040 0.000 2.141 863 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 863 L C 2.584 179.442 176.870 -0.020 0.000 1.094 863 L CA 1.549 56.381 54.840 -0.015 0.000 0.763 863 L CB -0.492 41.565 42.059 -0.002 0.000 0.908 863 L HN 0.386 nan 8.230 nan 0.000 0.437 864 E N 0.963 121.142 120.200 -0.036 0.000 2.051 864 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 864 E C 2.170 178.753 176.600 -0.028 0.000 0.991 864 E CA 1.449 57.831 56.400 -0.031 0.000 0.799 864 E CB -0.252 29.425 29.700 -0.037 0.000 0.748 864 E HN 0.363 nan 8.360 nan 0.000 0.449 865 L N -0.103 121.101 121.223 -0.031 0.000 2.093 865 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 865 L C 2.528 179.389 176.870 -0.014 0.000 1.085 865 L CA 1.071 55.898 54.840 -0.023 0.000 0.755 865 L CB -0.543 41.502 42.059 -0.023 0.000 0.904 865 L HN 0.239 nan 8.230 nan 0.000 0.435 866 A N 0.251 123.068 122.820 -0.004 0.000 1.898 866 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 866 A C 2.404 179.978 177.584 -0.017 0.000 1.181 866 A CA 1.561 53.611 52.037 0.020 0.000 0.620 866 A CB -1.184 17.843 19.000 0.045 0.000 0.819 866 A HN 0.424 nan 8.150 nan 0.000 0.442 867 G N 0.069 108.853 108.800 -0.026 0.000 2.422 867 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 867 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 867 G C 1.370 176.221 174.900 -0.082 0.000 1.146 867 G CA 1.102 46.170 45.100 -0.052 0.000 0.769 867 G HN 0.526 nan 8.290 nan 0.000 0.547 868 N N 1.258 119.922 118.700 -0.060 0.000 2.188 868 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 868 N C 2.447 177.906 175.510 -0.086 0.000 1.018 868 N CA 1.215 54.229 53.050 -0.060 0.000 0.858 868 N CB -0.515 37.950 38.487 -0.037 0.000 0.989 868 N HN 0.311 nan 8.380 nan 0.000 0.426 869 A N 0.823 123.590 122.820 -0.088 0.000 1.930 869 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 869 A C 2.328 179.742 177.584 -0.284 0.000 1.175 869 A CA 1.767 53.745 52.037 -0.098 0.000 0.627 869 A CB -0.705 18.292 19.000 -0.006 0.000 0.815 869 A HN 0.306 nan 8.150 nan 0.000 0.443 870 A N -0.245 122.281 122.820 -0.489 0.000 1.898 870 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 870 A C 2.226 179.596 177.584 -0.357 0.000 1.181 870 A CA 1.679 53.207 52.037 -0.848 0.000 0.620 870 A CB -0.472 18.157 19.000 -0.618 0.000 0.819 870 A HN 0.546 nan 8.150 nan 0.000 0.442 871 R N -0.138 120.241 120.500 -0.202 0.000 2.081 871 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 871 R C 1.342 177.588 176.300 -0.089 0.000 1.131 871 R CA 1.849 57.882 56.100 -0.112 0.000 0.960 871 R CB -0.350 29.905 30.300 -0.075 0.000 0.856 871 R HN 0.447 nan 8.270 nan 0.000 0.436 872 D N 0.229 120.576 120.400 -0.089 0.000 2.221 872 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 872 D C 0.709 176.985 176.300 -0.040 0.000 0.982 872 D CA 0.960 54.929 54.000 -0.052 0.000 0.857 872 D CB -0.215 40.561 40.800 -0.040 0.000 0.934 872 D HN 0.306 nan 8.370 nan 0.000 0.475 873 N N 0.628 119.292 118.700 -0.061 0.000 2.268 873 N HA 0.012 4.752 4.740 -0.000 0.000 0.204 873 N C -0.176 175.330 175.510 -0.007 0.000 1.124 873 N CA 0.031 53.076 53.050 -0.008 0.000 0.838 873 N CB 0.535 39.059 38.487 0.063 0.000 0.994 873 N HN 0.193 nan 8.380 nan 0.000 0.489 874 K N 0.276 120.657 120.400 -0.032 0.000 3.071 874 K HA -0.157 4.163 4.320 -0.000 0.000 0.265 874 K C -0.577 176.016 176.600 -0.012 0.000 1.060 874 K CA 0.831 57.106 56.287 -0.020 0.000 0.767 874 K CB -0.740 31.758 32.500 -0.005 0.000 1.241 874 K HN 0.102 nan 8.250 nan 0.000 0.486 875 K N -0.539 119.840 120.400 -0.035 0.000 2.267 875 K HA 0.321 4.641 4.320 -0.000 0.000 0.246 875 K C 0.937 177.521 176.600 -0.027 0.000 0.954 875 K CA -0.638 55.648 56.287 -0.002 0.000 0.824 875 K CB 1.756 34.299 32.500 0.072 0.000 1.167 875 K HN -0.110 nan 8.250 nan 0.000 0.431 876 T N 0.336 114.893 114.554 0.005 0.000 3.015 876 T HA 0.064 4.414 4.350 -0.000 0.000 0.250 876 T C 0.547 175.257 174.700 0.017 0.000 1.057 876 T CA 0.427 62.527 62.100 -0.000 0.000 1.066 876 T CB 0.260 69.131 68.868 0.006 0.000 0.959 876 T HN 0.298 nan 8.240 nan 0.000 0.488 877 R N 1.560 122.091 120.500 0.051 0.000 2.295 877 R HA 0.457 4.797 4.340 -0.000 0.000 0.324 877 R C -0.866 175.530 176.300 0.160 0.000 0.968 877 R CA -0.487 55.658 56.100 0.075 0.000 0.837 877 R CB 0.390 30.726 30.300 0.061 0.000 1.133 877 R HN 0.217 nan 8.270 nan 0.000 0.450 878 I N 7.012 127.672 120.570 0.150 0.000 2.598 878 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 878 I C 0.652 176.871 176.117 0.169 0.000 1.140 878 I CA 0.229 61.690 61.300 0.269 0.000 1.420 878 I CB 0.474 38.556 38.000 0.137 0.000 1.387 878 I HN 0.566 nan 8.210 nan 0.000 0.553 879 I N 4.155 124.773 120.570 0.079 0.000 3.067 879 I HA 0.496 4.665 4.170 -0.000 0.000 0.312 879 I C -2.277 173.749 176.117 -0.153 0.000 1.073 879 I CA -2.402 58.821 61.300 -0.128 0.000 1.016 879 I CB 1.305 39.154 38.000 -0.251 0.000 1.227 879 I HN 0.218 nan 8.210 nan 0.000 0.456 880 P HA -0.216 nan 4.420 nan 0.000 0.216 880 P C 1.523 178.768 177.300 -0.091 0.000 1.154 880 P CA 1.821 64.877 63.100 -0.073 0.000 0.865 880 P CB -0.053 31.613 31.700 -0.057 0.000 0.789 881 R N -0.678 119.721 120.500 -0.169 0.000 2.105 881 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 881 R C 2.066 178.326 176.300 -0.066 0.000 1.135 881 R CA 1.832 57.848 56.100 -0.139 0.000 0.967 881 R CB -1.177 29.013 30.300 -0.183 0.000 0.861 881 R HN 0.337 nan 8.270 nan 0.000 0.442 882 H N -0.317 118.752 119.070 -0.002 0.000 2.389 882 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 882 H C 1.995 177.320 175.328 -0.005 0.000 1.081 882 H CA 1.401 57.447 56.048 -0.003 0.000 1.345 882 H CB 0.021 29.781 29.762 -0.003 0.000 1.393 882 H HN 0.147 nan 8.280 nan 0.000 0.520 883 L N 0.376 121.654 121.223 0.091 0.000 2.056 883 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 883 L C 2.667 179.555 176.870 0.030 0.000 1.078 883 L CA 1.158 56.026 54.840 0.048 0.000 0.749 883 L CB -0.282 41.792 42.059 0.025 0.000 0.901 883 L HN 0.274 nan 8.230 nan 0.000 0.433 884 Q N 0.695 120.507 119.800 0.020 0.000 2.084 884 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 884 Q C 2.144 178.156 176.000 0.020 0.000 0.978 884 Q CA 1.711 57.521 55.803 0.012 0.000 0.844 884 Q CB -0.283 28.456 28.738 0.001 0.000 0.898 884 Q HN 0.447 nan 8.270 nan 0.000 0.426 885 L N -0.131 121.114 121.223 0.036 0.000 2.093 885 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 885 L C 2.470 179.357 176.870 0.027 0.000 1.085 885 L CA 0.970 55.832 54.840 0.037 0.000 0.755 885 L CB -0.776 41.320 42.059 0.060 0.000 0.904 885 L HN 0.340 nan 8.230 nan 0.000 0.435 886 A N 0.424 123.262 122.820 0.031 0.000 1.877 886 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 886 A C 2.227 179.814 177.584 0.005 0.000 1.186 886 A CA 1.655 53.701 52.037 0.014 0.000 0.620 886 A CB -0.649 18.360 19.000 0.014 0.000 0.822 886 A HN 0.342 nan 8.150 nan 0.000 0.443 887 I N -1.076 119.497 120.570 0.006 0.000 2.202 887 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 887 I C 2.520 178.638 176.117 0.002 0.000 1.091 887 I CA 0.948 62.248 61.300 -0.000 0.000 1.368 887 I CB -0.265 37.735 38.000 0.000 0.000 1.058 887 I HN 0.167 nan 8.210 nan 0.000 0.410 888 R N 0.738 121.241 120.500 0.005 0.000 2.189 888 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 888 R C 1.451 177.754 176.300 0.005 0.000 1.074 888 R CA 0.716 56.819 56.100 0.005 0.000 0.991 888 R CB -0.970 29.334 30.300 0.006 0.000 0.883 888 R HN 0.422 nan 8.270 nan 0.000 0.457 889 N N 1.053 119.757 118.700 0.006 0.000 2.398 889 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 889 N C -0.549 174.962 175.510 0.002 0.000 1.122 889 N CA 0.317 53.370 53.050 0.004 0.000 0.866 889 N CB 0.205 38.695 38.487 0.006 0.000 0.970 889 N HN 0.215 nan 8.380 nan 0.000 0.462 890 D N 0.369 120.769 120.400 0.000 0.000 2.392 890 D HA 0.098 4.738 4.640 -0.000 0.000 0.228 890 D C 0.988 177.289 176.300 0.001 0.000 1.074 890 D CA -0.356 53.643 54.000 -0.001 0.000 0.838 890 D CB 1.421 42.217 40.800 -0.007 0.000 1.067 890 D HN -0.074 nan 8.370 nan 0.000 0.511 891 E N 2.431 122.633 120.200 0.003 0.000 2.065 891 E HA -0.274 4.076 4.350 -0.000 0.000 0.201 891 E C 1.013 177.617 176.600 0.005 0.000 1.016 891 E CA 1.503 57.906 56.400 0.004 0.000 0.818 891 E CB 0.311 30.014 29.700 0.006 0.000 0.749 891 E HN 0.645 nan 8.360 nan 0.000 0.453 892 E N 0.054 120.258 120.200 0.007 0.000 2.072 892 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 892 E C 2.384 178.987 176.600 0.005 0.000 0.982 892 E CA 0.675 57.081 56.400 0.009 0.000 0.803 892 E CB -0.079 29.631 29.700 0.017 0.000 0.755 892 E HN 0.332 nan 8.360 nan 0.000 0.453 893 L N 1.228 122.449 121.223 -0.003 0.000 2.093 893 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 893 L C 2.407 179.275 176.870 -0.003 0.000 1.085 893 L CA 0.907 55.742 54.840 -0.009 0.000 0.755 893 L CB -0.408 41.640 42.059 -0.019 0.000 0.904 893 L HN 0.144 nan 8.230 nan 0.000 0.435 894 N N 0.587 119.287 118.700 -0.001 0.000 2.120 894 N HA -0.247 4.493 4.740 -0.000 0.000 0.188 894 N C 1.799 177.311 175.510 0.003 0.000 1.024 894 N CA 1.499 54.550 53.050 0.002 0.000 0.852 894 N CB 0.018 38.507 38.487 0.003 0.000 1.003 894 N HN 0.168 nan 8.380 nan 0.000 0.424 895 K N -0.344 120.058 120.400 0.004 0.000 2.031 895 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 895 K C 1.950 178.554 176.600 0.006 0.000 1.049 895 K CA 0.881 57.172 56.287 0.006 0.000 0.939 895 K CB -0.312 32.192 32.500 0.007 0.000 0.717 895 K HN 0.193 nan 8.250 nan 0.000 0.438 896 L N 1.336 122.563 121.223 0.006 0.000 2.079 896 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 896 L C 1.225 178.099 176.870 0.006 0.000 1.081 896 L CA 1.733 56.577 54.840 0.007 0.000 0.752 896 L CB -0.110 41.953 42.059 0.006 0.000 0.896 896 L HN 0.199 nan 8.230 nan 0.000 0.433 897 L N -0.394 120.831 121.223 0.004 0.000 2.984 897 L HA 0.181 4.521 4.340 -0.000 0.000 0.246 897 L C 1.867 178.740 176.870 0.005 0.000 1.268 897 L CA 0.423 55.265 54.840 0.004 0.000 1.054 897 L CB -0.442 41.618 42.059 0.002 0.000 1.393 897 L HN 0.299 nan 8.230 nan 0.000 0.532 898 S N -0.801 114.902 115.700 0.005 0.000 2.419 898 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 898 S C 1.741 176.344 174.600 0.005 0.000 1.016 898 S CA 1.057 59.260 58.200 0.005 0.000 0.974 898 S CB -0.328 62.875 63.200 0.005 0.000 0.786 898 S HN 0.477 nan 8.310 nan 0.000 0.492 899 G N 0.670 109.474 108.800 0.007 0.000 3.233 899 G HA2 0.439 4.399 3.960 -0.000 0.000 0.227 899 G HA3 0.439 4.399 3.960 -0.000 0.000 0.227 899 G C 0.005 174.910 174.900 0.007 0.000 1.175 899 G CA -0.228 44.876 45.100 0.007 0.000 0.781 899 G HN 0.395 nan 8.290 nan 0.000 0.542 900 V N 0.544 120.461 119.914 0.006 0.000 2.532 900 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 900 V C -0.020 176.077 176.094 0.005 0.000 1.041 900 V CA -0.333 61.970 62.300 0.006 0.000 0.926 900 V CB 1.866 33.693 31.823 0.007 0.000 0.992 900 V HN 0.067 nan 8.190 nan 0.000 0.457 901 T N 5.528 120.085 114.554 0.004 0.000 2.792 901 T HA 0.595 4.944 4.350 -0.000 0.000 0.280 901 T C -0.349 174.352 174.700 0.001 0.000 0.990 901 T CA -0.139 61.963 62.100 0.002 0.000 0.960 901 T CB 0.885 69.754 68.868 0.002 0.000 0.939 901 T HN 0.372 nan 8.240 nan 0.000 0.439 902 I N 3.018 123.588 120.570 -0.001 0.000 2.312 902 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 902 I C 0.862 176.975 176.117 -0.007 0.000 1.008 902 I CA -0.933 60.365 61.300 -0.003 0.000 1.226 902 I CB 1.091 39.089 38.000 -0.003 0.000 1.371 902 I HN 0.671 nan 8.210 nan 0.000 0.468 903 A N 6.100 128.916 122.820 -0.007 0.000 2.540 903 A HA 0.095 4.415 4.320 -0.000 0.000 0.239 903 A C 0.873 178.447 177.584 -0.017 0.000 1.061 903 A CA 0.118 52.150 52.037 -0.010 0.000 0.758 903 A CB 0.170 19.165 19.000 -0.008 0.000 0.991 903 A HN 0.836 nan 8.150 nan 0.000 0.502 904 Q N 0.117 119.906 119.800 -0.019 0.000 2.494 904 Q HA -0.206 4.134 4.340 -0.000 0.000 0.266 904 Q C 1.008 176.986 176.000 -0.036 0.000 1.053 904 Q CA 1.368 57.155 55.803 -0.028 0.000 1.029 904 Q CB -2.037 26.681 28.738 -0.032 0.000 1.423 904 Q HN 1.249 nan 8.270 nan 0.000 0.516 905 G N -0.949 107.835 108.800 -0.027 0.000 2.719 905 G HA2 0.365 4.325 3.960 -0.000 0.000 0.211 905 G HA3 0.365 4.325 3.960 -0.000 0.000 0.211 905 G C 0.902 175.789 174.900 -0.021 0.000 1.140 905 G CA 1.015 46.098 45.100 -0.027 0.000 0.790 905 G HN 0.906 nan 8.290 nan 0.000 0.529 906 G N -0.793 107.998 108.800 -0.016 0.000 2.601 906 G HA2 0.086 4.046 3.960 -0.000 0.000 0.252 906 G HA3 0.086 4.046 3.960 -0.000 0.000 0.252 906 G C 0.119 175.016 174.900 -0.005 0.000 1.294 906 G CA 0.922 46.016 45.100 -0.011 0.000 0.912 906 G HN 1.557 nan 8.290 nan 0.000 0.574 907 V N -2.868 117.045 119.914 -0.002 0.000 3.158 907 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 907 V C 0.625 176.722 176.094 0.004 0.000 1.181 907 V CA -1.276 61.024 62.300 0.001 0.000 1.054 907 V CB 1.673 33.497 31.823 0.001 0.000 1.085 907 V HN 1.089 nan 8.190 nan 0.000 0.446 908 L N 1.533 122.759 121.223 0.005 0.000 2.380 908 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 908 L C -2.137 174.737 176.870 0.006 0.000 1.138 908 L CA -1.322 53.523 54.840 0.007 0.000 0.832 908 L CB 0.653 42.716 42.059 0.007 0.000 1.124 908 L HN 0.512 nan 8.230 nan 0.000 0.454 909 P HA 0.114 nan 4.420 nan 0.000 0.267 909 P C -1.021 176.282 177.300 0.005 0.000 1.209 909 P CA 0.180 63.283 63.100 0.006 0.000 0.763 909 P CB 0.405 32.109 31.700 0.007 0.000 0.816 910 N N 3.078 121.780 118.700 0.004 0.000 2.697 910 N HA 0.288 5.028 4.740 -0.000 0.000 0.271 910 N C -1.854 173.658 175.510 0.003 0.000 1.149 910 N CA -0.290 52.762 53.050 0.004 0.000 0.939 910 N CB 0.669 39.158 38.487 0.004 0.000 1.534 910 N HN 0.119 nan 8.380 nan 0.000 0.556 911 I N 2.358 122.930 120.570 0.003 0.000 2.410 911 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 911 I C 0.024 176.142 176.117 0.002 0.000 1.009 911 I CA -0.969 60.332 61.300 0.002 0.000 1.111 911 I CB 1.707 39.709 38.000 0.002 0.000 1.262 911 I HN 0.293 nan 8.210 nan 0.000 0.443 912 Q N 3.792 123.594 119.800 0.002 0.000 2.283 912 Q HA -0.001 4.339 4.340 -0.000 0.000 0.301 912 Q C 1.175 177.176 176.000 0.002 0.000 1.063 912 Q CA 0.194 55.998 55.803 0.002 0.000 0.952 912 Q CB 0.875 29.614 28.738 0.002 0.000 1.166 912 Q HN 0.888 nan 8.270 nan 0.000 0.381 913 A N 3.724 126.545 122.820 0.002 0.000 1.892 913 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 913 A C 1.885 179.469 177.584 0.001 0.000 1.188 913 A CA 2.265 54.303 52.037 0.002 0.000 0.631 913 A CB -0.941 18.060 19.000 0.001 0.000 0.822 913 A HN 0.707 nan 8.150 nan 0.000 0.447 914 V N -1.801 118.114 119.914 0.001 0.000 2.688 914 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 914 V C 2.039 178.134 176.094 0.001 0.000 1.084 914 V CA 2.011 64.312 62.300 0.001 0.000 1.103 914 V CB -0.971 30.852 31.823 0.001 0.000 0.688 914 V HN 0.489 nan 8.190 nan 0.000 0.480 915 L N -0.397 120.827 121.223 0.001 0.000 2.313 915 L HA 0.192 4.532 4.340 -0.000 0.000 0.214 915 L C 1.271 178.142 176.870 0.001 0.000 1.119 915 L CA 0.346 55.187 54.840 0.001 0.000 0.809 915 L CB -0.386 41.674 42.059 0.001 0.000 0.933 915 L HN 0.297 nan 8.230 nan 0.000 0.449 916 L N 1.281 122.505 121.223 0.001 0.000 2.461 916 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 916 L C -1.352 175.518 176.870 0.001 0.000 1.197 916 L CA -1.434 53.407 54.840 0.001 0.000 0.836 916 L CB -0.279 41.781 42.059 0.001 0.000 1.105 916 L HN -0.028 nan 8.230 nan 0.000 0.477 917 P HA 0.118 nan 4.420 nan 0.000 0.293 917 P C -0.511 176.790 177.300 0.001 0.000 1.298 917 P CA -0.532 62.568 63.100 0.001 0.000 0.757 917 P CB 0.491 32.191 31.700 0.001 0.000 1.262 918 K N -1.817 118.584 120.400 0.001 0.000 2.270 918 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 918 K C -0.070 176.531 176.600 0.001 0.000 1.544 918 K CA 0.889 57.177 56.287 0.001 0.000 0.722 918 K CB -1.649 30.852 32.500 0.001 0.000 0.685 918 K HN 0.784 nan 8.250 nan 0.000 0.933 919 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