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 1p34_1_C DATA FIRST_RESID 812 DATA SEQUENCE AKAKTRSSRA GLQFPVGRVH RLLRKGNYAE RVGAGAPVYL AAVLEYLTAE DATA SEQUENCE ILELAGNAAR DNKKTRIIPR HLQLAVRNDE ELNKLLGRVT IAQGGVLPNI DATA SEQUENCE QSVLLPK 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 812 A HA 0.000 nan 4.320 nan 0.000 0.244 812 A C 0.000 177.586 177.584 0.004 0.000 1.274 812 A CA 0.000 52.039 52.037 0.003 0.000 0.836 812 A CB 0.000 19.002 19.000 0.004 0.000 0.831 813 K N 0.066 120.469 120.400 0.004 0.000 2.207 813 K HA 0.751 5.071 4.320 -0.000 0.000 0.255 813 K C -0.714 175.889 176.600 0.006 0.000 0.941 813 K CA 0.021 56.311 56.287 0.005 0.000 0.825 813 K CB 2.236 34.739 32.500 0.005 0.000 1.119 813 K HN 1.061 nan 8.250 nan 0.000 0.430 814 A N 3.175 125.998 122.820 0.006 0.000 2.431 814 A HA 0.263 4.583 4.320 -0.000 0.000 0.318 814 A C -0.797 176.792 177.584 0.009 0.000 1.330 814 A CA -0.813 51.228 52.037 0.007 0.000 0.804 814 A CB 0.139 19.142 19.000 0.006 0.000 1.135 814 A HN 0.646 nan 8.150 nan 0.000 0.483 815 K N 1.987 122.393 120.400 0.011 0.000 2.276 815 K HA 0.347 4.667 4.320 -0.000 0.000 0.283 815 K C 0.648 177.257 176.600 0.016 0.000 1.044 815 K CA -0.148 56.147 56.287 0.013 0.000 0.944 815 K CB 0.997 33.505 32.500 0.013 0.000 1.012 815 K HN 0.778 nan 8.250 nan 0.000 0.472 816 T N 0.082 114.647 114.554 0.018 0.000 2.932 816 T HA 0.038 4.388 4.350 -0.000 0.000 0.312 816 T C 1.189 175.907 174.700 0.030 0.000 1.071 816 T CA -0.297 61.817 62.100 0.023 0.000 1.128 816 T CB 0.810 69.693 68.868 0.024 0.000 0.984 816 T HN 0.540 nan 8.240 nan 0.000 0.549 817 R N 1.373 121.896 120.500 0.038 0.000 2.152 817 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 817 R C 2.773 179.101 176.300 0.047 0.000 1.117 817 R CA 1.392 57.520 56.100 0.047 0.000 0.981 817 R CB -0.485 29.853 30.300 0.064 0.000 0.870 817 R HN 0.711 nan 8.270 nan 0.000 0.451 818 S N 0.583 116.313 115.700 0.049 0.000 2.355 818 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 818 S C 2.113 176.738 174.600 0.042 0.000 1.031 818 S CA 1.686 59.918 58.200 0.054 0.000 0.993 818 S CB -0.161 63.075 63.200 0.060 0.000 0.859 818 S HN 0.498 nan 8.310 nan 0.000 0.453 819 S N 2.076 117.795 115.700 0.033 0.000 2.402 819 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 819 S C 1.803 176.415 174.600 0.021 0.000 1.021 819 S CA 0.880 59.095 58.200 0.025 0.000 0.974 819 S CB -0.420 62.792 63.200 0.020 0.000 0.800 819 S HN 0.466 nan 8.310 nan 0.000 0.484 820 R N 1.443 121.956 120.500 0.022 0.000 2.120 820 R HA 0.056 4.396 4.340 -0.000 0.000 0.234 820 R C 2.152 178.461 176.300 0.015 0.000 1.123 820 R CA 1.238 57.349 56.100 0.018 0.000 0.975 820 R CB -0.580 29.733 30.300 0.023 0.000 0.866 820 R HN 0.538 nan 8.270 nan 0.000 0.446 821 A N -0.496 122.335 122.820 0.019 0.000 2.178 821 A HA 0.222 4.542 4.320 -0.000 0.000 0.211 821 A C 1.278 178.863 177.584 0.002 0.000 1.157 821 A CA 0.685 52.728 52.037 0.009 0.000 0.780 821 A CB 0.037 19.047 19.000 0.016 0.000 0.828 821 A HN 0.540 nan 8.150 nan 0.000 0.476 822 G N -0.980 107.826 108.800 0.010 0.000 2.149 822 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.235 822 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.235 822 G C -0.075 174.836 174.900 0.018 0.000 1.018 822 G CA 0.380 45.485 45.100 0.008 0.000 0.728 822 G HN 0.437 nan 8.290 nan 0.000 0.508 823 L N -0.719 120.526 121.223 0.036 0.000 2.334 823 L HA 0.507 4.846 4.340 -0.000 0.000 0.272 823 L C 1.345 178.273 176.870 0.097 0.000 1.020 823 L CA -1.236 53.644 54.840 0.066 0.000 0.812 823 L CB 1.402 43.508 42.059 0.078 0.000 1.264 823 L HN -0.047 nan 8.230 nan 0.000 0.439 824 Q N 0.773 120.664 119.800 0.151 0.000 2.226 824 Q HA 0.175 4.515 4.340 -0.000 0.000 0.199 824 Q C 0.070 176.195 176.000 0.208 0.000 0.945 824 Q CA 0.686 56.588 55.803 0.166 0.000 0.861 824 Q CB 0.117 28.976 28.738 0.201 0.000 0.953 824 Q HN 0.351 nan 8.270 nan 0.000 0.490 825 F N 3.188 123.148 119.950 0.018 0.000 2.506 825 F HA 0.094 4.621 4.527 -0.000 0.000 0.351 825 F C -1.596 174.218 175.800 0.023 0.000 1.136 825 F CA -2.092 55.920 58.000 0.020 0.000 1.298 825 F CB 0.100 39.114 39.000 0.023 0.000 1.145 825 F HN -0.052 nan 8.300 nan 0.000 0.593 826 P HA 0.067 nan 4.420 nan 0.000 0.277 826 P C 0.527 177.888 177.300 0.102 0.000 1.354 826 P CA 0.167 63.304 63.100 0.062 0.000 0.891 826 P CB 0.864 32.564 31.700 -0.001 0.000 1.058 827 V N 4.279 124.254 119.914 0.103 0.000 2.358 827 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 827 V C 2.721 178.891 176.094 0.126 0.000 1.047 827 V CA 2.688 65.054 62.300 0.110 0.000 1.035 827 V CB -1.458 30.423 31.823 0.096 0.000 0.658 827 V HN 0.589 nan 8.190 nan 0.000 0.452 828 G N -0.011 108.850 108.800 0.102 0.000 2.459 828 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 828 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 828 G C 1.649 176.611 174.900 0.103 0.000 1.183 828 G CA 1.152 46.312 45.100 0.099 0.000 0.776 828 G HN 0.449 nan 8.290 nan 0.000 0.552 829 R N -0.049 120.497 120.500 0.076 0.000 2.094 829 R HA -0.080 4.259 4.340 -0.000 0.000 0.239 829 R C 2.646 179.006 176.300 0.099 0.000 1.137 829 R CA 1.886 58.027 56.100 0.068 0.000 0.943 829 R CB -0.806 29.517 30.300 0.039 0.000 0.850 829 R HN 0.203 nan 8.270 nan 0.000 0.433 830 V N 0.633 120.614 119.914 0.112 0.000 2.332 830 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 830 V C 2.415 178.593 176.094 0.140 0.000 1.055 830 V CA 2.250 64.618 62.300 0.114 0.000 1.038 830 V CB -0.889 31.000 31.823 0.109 0.000 0.651 830 V HN 0.523 nan 8.190 nan 0.000 0.450 831 H N 0.580 119.683 119.070 0.054 0.000 2.352 831 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 831 H C 2.491 177.852 175.328 0.055 0.000 1.097 831 H CA 2.392 58.470 56.048 0.050 0.000 1.311 831 H CB -0.139 29.649 29.762 0.043 0.000 1.377 831 H HN 0.315 nan 8.280 nan 0.000 0.504 832 R N 0.068 120.698 120.500 0.217 0.000 2.070 832 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 832 R C 2.773 179.156 176.300 0.138 0.000 1.138 832 R CA 1.530 57.702 56.100 0.120 0.000 0.936 832 R CB -0.337 30.000 30.300 0.063 0.000 0.839 832 R HN 0.298 nan 8.270 nan 0.000 0.429 833 L N 0.907 122.209 121.223 0.132 0.000 2.043 833 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 833 L C 2.599 179.594 176.870 0.209 0.000 1.075 833 L CA 1.367 56.293 54.840 0.142 0.000 0.752 833 L CB -0.548 41.584 42.059 0.122 0.000 0.891 833 L HN 0.338 nan 8.230 nan 0.000 0.432 834 L N -0.618 120.724 121.223 0.199 0.000 2.013 834 L HA -0.266 4.073 4.340 -0.000 0.000 0.212 834 L C 2.921 179.977 176.870 0.310 0.000 1.073 834 L CA 1.552 56.534 54.840 0.237 0.000 0.753 834 L CB -0.467 41.648 42.059 0.093 0.000 0.890 834 L HN 0.257 nan 8.230 nan 0.000 0.432 835 R N 0.368 121.008 120.500 0.234 0.000 2.073 835 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 835 R C 2.279 178.642 176.300 0.105 0.000 1.134 835 R CA 1.711 57.912 56.100 0.168 0.000 0.952 835 R CB -0.366 30.013 30.300 0.132 0.000 0.850 835 R HN 0.440 nan 8.270 nan 0.000 0.433 836 K N 0.277 120.733 120.400 0.094 0.000 2.283 836 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 836 K C 1.701 178.292 176.600 -0.015 0.000 1.048 836 K CA 1.616 57.926 56.287 0.038 0.000 0.948 836 K CB -0.033 32.492 32.500 0.041 0.000 0.742 836 K HN 0.185 nan 8.250 nan 0.000 0.458 837 G N 1.077 109.873 108.800 -0.006 0.000 2.920 837 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.208 837 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.208 837 G C -0.517 173.988 174.900 -0.658 0.000 1.159 837 G CA -0.274 44.648 45.100 -0.296 0.000 0.784 837 G HN 0.478 nan 8.290 nan 0.000 0.535 838 N N -1.256 117.261 118.700 -0.305 0.000 2.608 838 N HA -0.196 4.544 4.740 -0.000 0.000 0.273 838 N C -0.035 175.285 175.510 -0.316 0.000 1.133 838 N CA 0.465 53.376 53.050 -0.231 0.000 0.726 838 N CB -1.100 37.274 38.487 -0.190 0.000 0.890 838 N HN 0.498 nan 8.380 nan 0.000 0.548 839 Y N -1.074 119.234 120.300 0.012 0.000 2.498 839 Y HA 0.586 5.136 4.550 -0.000 0.000 0.259 839 Y C 1.272 177.173 175.900 0.003 0.000 1.086 839 Y CA 0.651 58.755 58.100 0.006 0.000 1.287 839 Y CB 0.664 39.126 38.460 0.003 0.000 1.146 839 Y HN 0.464 nan 8.280 nan 0.000 0.523 840 A N -0.842 122.061 122.820 0.138 0.000 2.540 840 A HA 0.465 4.785 4.320 -0.000 0.000 0.291 840 A C 0.185 177.804 177.584 0.060 0.000 1.083 840 A CA -0.578 51.508 52.037 0.081 0.000 0.650 840 A CB 0.567 19.612 19.000 0.075 0.000 1.292 840 A HN -0.103 nan 8.150 nan 0.000 0.435 841 E N 0.259 120.484 120.200 0.042 0.000 2.072 841 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 841 E C 0.273 176.902 176.600 0.047 0.000 0.982 841 E CA 1.134 57.556 56.400 0.036 0.000 0.803 841 E CB 0.011 29.727 29.700 0.026 0.000 0.755 841 E HN 0.508 nan 8.360 nan 0.000 0.453 842 R N -0.122 120.408 120.500 0.050 0.000 2.740 842 R HA 0.550 4.890 4.340 -0.000 0.000 0.282 842 R C -0.928 175.411 176.300 0.064 0.000 0.969 842 R CA -0.603 55.532 56.100 0.059 0.000 0.918 842 R CB 2.542 32.869 30.300 0.044 0.000 1.175 842 R HN -0.211 nan 8.270 nan 0.000 0.464 843 V N 1.807 121.775 119.914 0.089 0.000 2.357 843 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 843 V C 0.631 176.748 176.094 0.039 0.000 1.015 843 V CA -0.939 61.395 62.300 0.056 0.000 0.827 843 V CB 1.358 33.233 31.823 0.086 0.000 1.018 843 V HN 0.981 nan 8.190 nan 0.000 0.432 844 G N 2.907 111.705 108.800 -0.004 0.000 2.630 844 G HA2 0.355 4.315 3.960 -0.000 0.000 0.236 844 G HA3 0.355 4.315 3.960 -0.000 0.000 0.236 844 G C 1.132 176.010 174.900 -0.037 0.000 1.248 844 G CA 0.231 45.333 45.100 0.003 0.000 0.844 844 G HN 1.013 nan 8.290 nan 0.000 0.588 845 A N 0.834 123.670 122.820 0.027 0.000 1.972 845 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 845 A C 2.561 180.139 177.584 -0.011 0.000 1.169 845 A CA 2.201 54.260 52.037 0.037 0.000 0.635 845 A CB -0.690 18.359 19.000 0.081 0.000 0.810 845 A HN 1.020 nan 8.150 nan 0.000 0.446 846 G N -0.561 108.236 108.800 -0.004 0.000 2.403 846 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 846 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 846 G C 1.739 176.646 174.900 0.012 0.000 1.154 846 G CA 1.243 46.357 45.100 0.023 0.000 0.784 846 G HN 0.746 nan 8.290 nan 0.000 0.538 847 A N 2.074 124.857 122.820 -0.062 0.000 1.881 847 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 847 A C 1.038 178.577 177.584 -0.076 0.000 1.215 847 A CA 2.441 54.420 52.037 -0.097 0.000 0.648 847 A CB -1.424 17.485 19.000 -0.151 0.000 0.832 847 A HN 0.434 nan 8.150 nan 0.000 0.455 848 P HA -0.078 nan 4.420 nan 0.000 0.217 848 P C 1.672 178.986 177.300 0.023 0.000 1.150 848 P CA 1.545 64.595 63.100 -0.083 0.000 0.832 848 P CB -0.308 31.297 31.700 -0.158 0.000 0.787 849 V N -0.507 119.429 119.914 0.036 0.000 2.255 849 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 849 V C 2.647 178.793 176.094 0.086 0.000 1.051 849 V CA 1.960 64.296 62.300 0.059 0.000 1.018 849 V CB -1.628 30.225 31.823 0.050 0.000 0.641 849 V HN -0.039 nan 8.190 nan 0.000 0.445 850 Y N 0.004 120.285 120.300 -0.032 0.000 2.165 850 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 850 Y C 2.227 178.105 175.900 -0.036 0.000 1.155 850 Y CA 1.753 59.832 58.100 -0.034 0.000 1.164 850 Y CB -0.342 38.094 38.460 -0.040 0.000 0.978 850 Y HN 0.198 nan 8.280 nan 0.000 0.513 851 L N 0.182 121.535 121.223 0.216 0.000 2.056 851 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 851 L C 2.433 179.347 176.870 0.074 0.000 1.078 851 L CA 2.113 57.023 54.840 0.115 0.000 0.749 851 L CB -1.343 40.731 42.059 0.024 0.000 0.901 851 L HN 0.191 nan 8.230 nan 0.000 0.433 852 A N -0.531 122.336 122.820 0.079 0.000 1.940 852 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 852 A C 2.433 179.997 177.584 -0.032 0.000 1.176 852 A CA 1.890 53.982 52.037 0.092 0.000 0.631 852 A CB -1.101 17.985 19.000 0.143 0.000 0.814 852 A HN 0.582 nan 8.150 nan 0.000 0.446 853 A N -0.730 122.071 122.820 -0.031 0.000 1.873 853 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 853 A C 2.224 179.753 177.584 -0.092 0.000 1.186 853 A CA 1.660 53.641 52.037 -0.094 0.000 0.616 853 A CB -0.910 18.006 19.000 -0.140 0.000 0.823 853 A HN 0.374 nan 8.150 nan 0.000 0.442 854 V N 0.275 120.178 119.914 -0.018 0.000 2.343 854 V HA -0.240 3.879 4.120 -0.000 0.000 0.247 854 V C 2.557 178.608 176.094 -0.071 0.000 1.051 854 V CA 1.828 64.156 62.300 0.047 0.000 1.036 854 V CB -0.683 31.219 31.823 0.131 0.000 0.654 854 V HN 0.555 nan 8.190 nan 0.000 0.451 855 L N -0.270 120.861 121.223 -0.153 0.000 2.083 855 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 855 L C 2.575 179.030 176.870 -0.692 0.000 1.083 855 L CA 2.018 56.686 54.840 -0.286 0.000 0.752 855 L CB -0.497 41.479 42.059 -0.139 0.000 0.899 855 L HN 0.452 nan 8.230 nan 0.000 0.433 856 E N -0.571 119.063 120.200 -0.942 0.000 2.107 856 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 856 E C 2.163 178.546 176.600 -0.362 0.000 0.982 856 E CA 0.874 56.639 56.400 -1.059 0.000 0.809 856 E CB -0.056 29.244 29.700 -0.667 0.000 0.756 856 E HN 0.432 nan 8.360 nan 0.000 0.459 857 Y N 1.271 121.391 120.300 -0.300 0.000 2.200 857 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 857 Y C 1.738 177.558 175.900 -0.133 0.000 1.137 857 Y CA 1.379 59.377 58.100 -0.171 0.000 1.163 857 Y CB -0.465 37.914 38.460 -0.134 0.000 0.988 857 Y HN 0.018 nan 8.280 nan 0.000 0.518 858 L N -0.094 120.811 121.223 -0.531 0.000 2.046 858 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 858 L C 2.669 179.364 176.870 -0.292 0.000 1.077 858 L CA 2.029 56.562 54.840 -0.511 0.000 0.747 858 L CB -1.075 40.797 42.059 -0.312 0.000 0.896 858 L HN 0.384 nan 8.230 nan 0.000 0.432 859 T N -1.997 112.438 114.554 -0.198 0.000 2.995 859 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 859 T C 1.810 176.486 174.700 -0.041 0.000 1.091 859 T CA 0.919 62.983 62.100 -0.061 0.000 1.128 859 T CB 0.014 68.937 68.868 0.091 0.000 0.891 859 T HN 0.303 nan 8.240 nan 0.000 0.492 860 A N 1.324 124.101 122.820 -0.072 0.000 1.897 860 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 860 A C 2.262 179.830 177.584 -0.025 0.000 1.181 860 A CA 1.748 53.778 52.037 -0.012 0.000 0.620 860 A CB -0.838 18.182 19.000 0.034 0.000 0.821 860 A HN 0.582 nan 8.150 nan 0.000 0.443 861 E N 0.255 120.397 120.200 -0.098 0.000 2.077 861 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 861 E C 1.713 178.275 176.600 -0.063 0.000 0.989 861 E CA 1.506 57.853 56.400 -0.088 0.000 0.800 861 E CB -0.368 29.192 29.700 -0.233 0.000 0.746 861 E HN 0.582 nan 8.360 nan 0.000 0.452 862 I N -0.335 120.188 120.570 -0.077 0.000 2.353 862 I HA -0.167 4.002 4.170 -0.000 0.000 0.248 862 I C 1.865 177.977 176.117 -0.009 0.000 1.119 862 I CA 0.720 61.997 61.300 -0.039 0.000 1.417 862 I CB 0.082 38.058 38.000 -0.039 0.000 1.078 862 I HN 0.184 nan 8.210 nan 0.000 0.421 863 L N 0.354 121.576 121.223 -0.001 0.000 2.109 863 L HA -0.177 4.162 4.340 -0.000 0.000 0.207 863 L C 2.478 179.354 176.870 0.011 0.000 1.086 863 L CA 0.996 55.846 54.840 0.016 0.000 0.760 863 L CB -0.618 41.458 42.059 0.028 0.000 0.910 863 L HN 0.253 nan 8.230 nan 0.000 0.437 864 E N 1.114 121.318 120.200 0.006 0.000 2.058 864 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 864 E C 2.121 178.721 176.600 0.001 0.000 0.997 864 E CA 1.668 58.072 56.400 0.007 0.000 0.801 864 E CB -0.297 29.410 29.700 0.013 0.000 0.746 864 E HN 0.384 nan 8.360 nan 0.000 0.450 865 L N -0.360 120.862 121.223 -0.001 0.000 2.109 865 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 865 L C 2.498 179.368 176.870 0.001 0.000 1.086 865 L CA 0.896 55.735 54.840 -0.001 0.000 0.760 865 L CB -0.493 41.565 42.059 -0.001 0.000 0.910 865 L HN 0.207 nan 8.230 nan 0.000 0.437 866 A N 0.437 123.264 122.820 0.012 0.000 1.873 866 A HA -0.095 4.224 4.320 -0.000 0.000 0.215 866 A C 2.418 179.996 177.584 -0.010 0.000 1.186 866 A CA 1.562 53.618 52.037 0.033 0.000 0.616 866 A CB -1.300 17.736 19.000 0.059 0.000 0.823 866 A HN 0.409 nan 8.150 nan 0.000 0.442 867 G N 0.135 108.927 108.800 -0.013 0.000 2.475 867 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 867 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 867 G C 1.399 176.255 174.900 -0.072 0.000 1.125 867 G CA 1.227 46.303 45.100 -0.040 0.000 0.755 867 G HN 0.537 nan 8.290 nan 0.000 0.565 868 N N 1.207 119.876 118.700 -0.052 0.000 2.106 868 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 868 N C 2.528 177.984 175.510 -0.091 0.000 1.029 868 N CA 1.255 54.272 53.050 -0.056 0.000 0.848 868 N CB -0.627 37.842 38.487 -0.030 0.000 1.007 868 N HN 0.299 nan 8.380 nan 0.000 0.423 869 A N 0.992 123.756 122.820 -0.093 0.000 2.019 869 A HA 0.019 4.338 4.320 -0.000 0.000 0.219 869 A C 2.328 179.711 177.584 -0.335 0.000 1.164 869 A CA 1.798 53.767 52.037 -0.114 0.000 0.644 869 A CB -0.640 18.357 19.000 -0.005 0.000 0.805 869 A HN 0.328 nan 8.150 nan 0.000 0.449 870 A N 0.198 122.706 122.820 -0.520 0.000 1.841 870 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 870 A C 2.228 179.613 177.584 -0.331 0.000 1.195 870 A CA 1.817 53.384 52.037 -0.783 0.000 0.611 870 A CB -0.625 18.084 19.000 -0.484 0.000 0.835 870 A HN 0.584 nan 8.150 nan 0.000 0.443 871 R N -0.281 120.106 120.500 -0.189 0.000 2.119 871 R HA -0.228 4.112 4.340 -0.000 0.000 0.246 871 R C 1.277 177.529 176.300 -0.081 0.000 1.146 871 R CA 2.218 58.256 56.100 -0.102 0.000 0.962 871 R CB -0.556 29.703 30.300 -0.069 0.000 0.863 871 R HN 0.428 nan 8.270 nan 0.000 0.442 872 D N 0.127 120.476 120.400 -0.084 0.000 2.263 872 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 872 D C 0.678 176.955 176.300 -0.037 0.000 0.971 872 D CA 0.895 54.865 54.000 -0.049 0.000 0.867 872 D CB -0.185 40.593 40.800 -0.038 0.000 0.929 872 D HN 0.337 nan 8.370 nan 0.000 0.492 873 N N 0.471 119.138 118.700 -0.056 0.000 2.235 873 N HA 0.039 4.779 4.740 -0.000 0.000 0.209 873 N C -0.171 175.338 175.510 -0.001 0.000 1.122 873 N CA 0.031 53.079 53.050 -0.003 0.000 0.845 873 N CB 0.638 39.164 38.487 0.064 0.000 1.004 873 N HN 0.157 nan 8.380 nan 0.000 0.499 874 K N 0.047 120.432 120.400 -0.025 0.000 3.230 874 K HA -0.147 4.173 4.320 -0.000 0.000 0.285 874 K C -0.578 176.018 176.600 -0.007 0.000 1.196 874 K CA 0.876 57.155 56.287 -0.014 0.000 0.838 874 K CB -0.776 31.725 32.500 0.001 0.000 1.262 874 K HN 0.143 nan 8.250 nan 0.000 0.492 875 K N -0.586 119.799 120.400 -0.025 0.000 2.267 875 K HA 0.329 4.649 4.320 -0.000 0.000 0.246 875 K C 0.816 177.403 176.600 -0.021 0.000 0.954 875 K CA -0.668 55.622 56.287 0.005 0.000 0.824 875 K CB 1.753 34.304 32.500 0.086 0.000 1.167 875 K HN -0.133 nan 8.250 nan 0.000 0.431 876 T N 0.311 114.871 114.554 0.010 0.000 3.015 876 T HA 0.052 4.402 4.350 -0.000 0.000 0.250 876 T C 0.430 175.144 174.700 0.023 0.000 1.057 876 T CA 0.442 62.545 62.100 0.005 0.000 1.066 876 T CB 0.247 69.120 68.868 0.009 0.000 0.959 876 T HN 0.326 nan 8.240 nan 0.000 0.488 877 R N 1.476 122.010 120.500 0.056 0.000 2.338 877 R HA 0.478 4.818 4.340 -0.000 0.000 0.317 877 R C -0.929 175.468 176.300 0.161 0.000 0.968 877 R CA -0.506 55.641 56.100 0.077 0.000 0.849 877 R CB 0.494 30.831 30.300 0.061 0.000 1.128 877 R HN 0.215 nan 8.270 nan 0.000 0.448 878 I N 7.030 127.695 120.570 0.159 0.000 2.533 878 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 878 I C 0.755 176.976 176.117 0.173 0.000 1.109 878 I CA 0.143 61.619 61.300 0.293 0.000 1.412 878 I CB 0.536 38.627 38.000 0.153 0.000 1.396 878 I HN 0.577 nan 8.210 nan 0.000 0.543 879 I N 4.183 124.785 120.570 0.052 0.000 3.436 879 I HA 0.510 4.680 4.170 -0.000 0.000 0.296 879 I C -2.265 173.762 176.117 -0.150 0.000 1.143 879 I CA -2.319 58.903 61.300 -0.130 0.000 1.009 879 I CB 0.903 38.760 38.000 -0.239 0.000 1.301 879 I HN 0.207 nan 8.210 nan 0.000 0.503 880 P HA -0.128 nan 4.420 nan 0.000 0.215 880 P C 1.515 178.757 177.300 -0.096 0.000 1.153 880 P CA 1.594 64.647 63.100 -0.078 0.000 0.853 880 P CB -0.043 31.622 31.700 -0.059 0.000 0.788 881 R N -0.634 119.762 120.500 -0.173 0.000 2.127 881 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 881 R C 1.974 178.234 176.300 -0.067 0.000 1.134 881 R CA 1.755 57.773 56.100 -0.136 0.000 0.975 881 R CB -1.010 29.192 30.300 -0.163 0.000 0.865 881 R HN 0.341 nan 8.270 nan 0.000 0.447 882 H N -0.427 118.643 119.070 0.001 0.000 2.423 882 H HA -0.021 4.535 4.556 -0.000 0.000 0.297 882 H C 1.940 177.268 175.328 -0.000 0.000 1.075 882 H CA 1.331 57.379 56.048 0.001 0.000 1.342 882 H CB 0.078 29.841 29.762 0.002 0.000 1.395 882 H HN 0.159 nan 8.280 nan 0.000 0.530 883 L N 0.319 121.596 121.223 0.090 0.000 2.056 883 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 883 L C 2.652 179.541 176.870 0.032 0.000 1.078 883 L CA 1.029 55.899 54.840 0.050 0.000 0.749 883 L CB -0.271 41.803 42.059 0.026 0.000 0.901 883 L HN 0.256 nan 8.230 nan 0.000 0.433 884 Q N 0.802 120.614 119.800 0.020 0.000 2.050 884 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 884 Q C 2.159 178.172 176.000 0.022 0.000 0.980 884 Q CA 1.793 57.604 55.803 0.013 0.000 0.840 884 Q CB -0.359 28.380 28.738 0.001 0.000 0.898 884 Q HN 0.432 nan 8.270 nan 0.000 0.424 885 L N -0.159 121.088 121.223 0.040 0.000 2.046 885 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 885 L C 2.454 179.342 176.870 0.031 0.000 1.077 885 L CA 1.119 55.983 54.840 0.041 0.000 0.747 885 L CB -0.765 41.334 42.059 0.066 0.000 0.896 885 L HN 0.352 nan 8.230 nan 0.000 0.432 886 A N -0.457 122.384 122.820 0.035 0.000 1.898 886 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 886 A C 2.327 179.918 177.584 0.010 0.000 1.181 886 A CA 1.737 53.787 52.037 0.021 0.000 0.620 886 A CB -0.746 18.268 19.000 0.023 0.000 0.819 886 A HN 0.180 nan 8.150 nan 0.000 0.442 887 V N 0.118 120.038 119.914 0.010 0.000 2.270 887 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 887 V C 2.651 178.747 176.094 0.003 0.000 1.043 887 V CA 1.923 64.224 62.300 0.001 0.000 1.014 887 V CB -0.777 31.046 31.823 -0.000 0.000 0.645 887 V HN 0.416 nan 8.190 nan 0.000 0.447 888 R N 0.684 121.188 120.500 0.006 0.000 2.152 888 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 888 R C 1.742 178.046 176.300 0.006 0.000 1.117 888 R CA 0.776 56.880 56.100 0.005 0.000 0.981 888 R CB -1.115 29.189 30.300 0.007 0.000 0.870 888 R HN 0.488 nan 8.270 nan 0.000 0.451 889 N N 0.949 119.654 118.700 0.008 0.000 2.412 889 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 889 N C -0.524 174.989 175.510 0.005 0.000 1.101 889 N CA 0.303 53.357 53.050 0.007 0.000 0.881 889 N CB 0.106 38.598 38.487 0.009 0.000 0.969 889 N HN 0.196 nan 8.380 nan 0.000 0.459 890 D N 0.246 120.648 120.400 0.003 0.000 2.329 890 D HA 0.130 4.770 4.640 -0.000 0.000 0.232 890 D C 0.857 177.157 176.300 0.001 0.000 1.088 890 D CA -0.259 53.742 54.000 0.001 0.000 0.835 890 D CB 1.201 42.000 40.800 -0.002 0.000 1.078 890 D HN -0.065 nan 8.370 nan 0.000 0.495 891 E N 2.179 122.380 120.200 0.003 0.000 2.097 891 E HA -0.227 4.122 4.350 -0.000 0.000 0.196 891 E C 1.052 177.653 176.600 0.002 0.000 1.000 891 E CA 1.287 57.689 56.400 0.003 0.000 0.804 891 E CB 0.289 29.991 29.700 0.005 0.000 0.740 891 E HN 0.661 nan 8.360 nan 0.000 0.454 892 E N 0.295 120.496 120.200 0.002 0.000 2.076 892 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 892 E C 2.286 178.881 176.600 -0.008 0.000 0.979 892 E CA 0.447 56.847 56.400 0.000 0.000 0.807 892 E CB -0.026 29.677 29.700 0.006 0.000 0.761 892 E HN 0.229 nan 8.360 nan 0.000 0.454 893 L N 1.451 122.665 121.223 -0.014 0.000 2.141 893 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 893 L C 2.314 179.176 176.870 -0.013 0.000 1.094 893 L CA 0.792 55.619 54.840 -0.022 0.000 0.763 893 L CB -0.309 41.734 42.059 -0.027 0.000 0.908 893 L HN 0.134 nan 8.230 nan 0.000 0.437 894 N N 0.335 119.031 118.700 -0.007 0.000 2.166 894 N HA -0.232 4.508 4.740 -0.000 0.000 0.186 894 N C 1.802 177.310 175.510 -0.003 0.000 1.019 894 N CA 1.339 54.387 53.050 -0.004 0.000 0.856 894 N CB 0.059 38.545 38.487 -0.001 0.000 0.993 894 N HN 0.174 nan 8.380 nan 0.000 0.426 895 K N -0.441 119.957 120.400 -0.003 0.000 2.076 895 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 895 K C 1.793 178.390 176.600 -0.004 0.000 1.051 895 K CA 0.534 56.820 56.287 -0.002 0.000 0.949 895 K CB -0.226 32.273 32.500 -0.000 0.000 0.726 895 K HN 0.150 nan 8.250 nan 0.000 0.443 896 L N 1.386 122.604 121.223 -0.007 0.000 2.129 896 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 896 L C 1.153 178.017 176.870 -0.009 0.000 1.087 896 L CA 1.738 56.572 54.840 -0.010 0.000 0.757 896 L CB -0.089 41.958 42.059 -0.020 0.000 0.896 896 L HN 0.202 nan 8.230 nan 0.000 0.434 897 L N -1.068 120.150 121.223 -0.008 0.000 3.110 897 L HA 0.292 4.632 4.340 -0.000 0.000 0.266 897 L C 1.915 178.783 176.870 -0.002 0.000 1.257 897 L CA 0.256 55.093 54.840 -0.005 0.000 1.038 897 L CB -0.261 41.794 42.059 -0.007 0.000 1.395 897 L HN 0.228 nan 8.230 nan 0.000 0.566 898 G N 0.355 109.154 108.800 -0.002 0.000 2.479 898 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 898 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 898 G C 1.321 176.222 174.900 0.001 0.000 1.115 898 G CA 0.391 45.491 45.100 -0.000 0.000 0.757 898 G HN 0.343 nan 8.290 nan 0.000 0.560 899 R N -0.512 119.988 120.500 0.001 0.000 2.748 899 R HA 0.384 4.724 4.340 -0.000 0.000 0.395 899 R C -1.211 175.091 176.300 0.002 0.000 1.128 899 R CA -0.165 55.936 56.100 0.002 0.000 1.042 899 R CB 1.390 31.692 30.300 0.003 0.000 1.392 899 R HN 0.124 nan 8.270 nan 0.000 0.582 900 V N 0.447 120.362 119.914 0.002 0.000 2.656 900 V HA 0.366 4.486 4.120 -0.000 0.000 0.307 900 V C -0.015 176.080 176.094 0.001 0.000 1.051 900 V CA -0.613 61.688 62.300 0.002 0.000 0.893 900 V CB 2.438 34.261 31.823 0.002 0.000 0.999 900 V HN 0.131 nan 8.190 nan 0.000 0.426 901 T N 5.585 120.139 114.554 0.001 0.000 2.771 901 T HA 0.586 4.936 4.350 -0.000 0.000 0.281 901 T C -0.199 174.501 174.700 -0.001 0.000 0.982 901 T CA -0.141 61.959 62.100 -0.000 0.000 0.978 901 T CB 0.853 69.721 68.868 -0.000 0.000 0.930 901 T HN 0.379 nan 8.240 nan 0.000 0.447 902 I N 3.224 123.792 120.570 -0.002 0.000 2.297 902 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 902 I C 0.985 177.098 176.117 -0.007 0.000 1.033 902 I CA -0.843 60.455 61.300 -0.004 0.000 1.253 902 I CB 0.799 38.797 38.000 -0.004 0.000 1.396 902 I HN 0.682 nan 8.210 nan 0.000 0.476 903 A N 6.071 128.887 122.820 -0.007 0.000 2.520 903 A HA 0.067 4.387 4.320 -0.000 0.000 0.235 903 A C 0.949 178.523 177.584 -0.017 0.000 1.065 903 A CA 0.067 52.098 52.037 -0.010 0.000 0.764 903 A CB 0.189 19.184 19.000 -0.008 0.000 1.002 903 A HN 0.823 nan 8.150 nan 0.000 0.502 904 Q N -0.278 119.511 119.800 -0.019 0.000 2.480 904 Q HA -0.213 4.127 4.340 -0.000 0.000 0.265 904 Q C 1.039 177.018 176.000 -0.035 0.000 1.072 904 Q CA 1.344 57.131 55.803 -0.027 0.000 1.018 904 Q CB -2.060 26.660 28.738 -0.031 0.000 1.433 904 Q HN 1.239 nan 8.270 nan 0.000 0.513 905 G N -0.921 107.864 108.800 -0.026 0.000 2.744 905 G HA2 0.342 4.302 3.960 -0.000 0.000 0.211 905 G HA3 0.342 4.302 3.960 -0.000 0.000 0.211 905 G C 0.946 175.835 174.900 -0.019 0.000 1.146 905 G CA 0.964 46.048 45.100 -0.025 0.000 0.787 905 G HN 0.870 nan 8.290 nan 0.000 0.534 906 G N -0.797 107.994 108.800 -0.016 0.000 2.575 906 G HA2 0.075 4.035 3.960 -0.000 0.000 0.267 906 G HA3 0.075 4.035 3.960 -0.000 0.000 0.267 906 G C 0.099 174.996 174.900 -0.005 0.000 1.264 906 G CA 1.039 46.133 45.100 -0.010 0.000 0.935 906 G HN 1.635 nan 8.290 nan 0.000 0.568 907 V N -2.895 117.018 119.914 -0.002 0.000 3.159 907 V HA 0.807 4.927 4.120 -0.000 0.000 0.308 907 V C 0.520 176.617 176.094 0.005 0.000 1.190 907 V CA -1.184 61.117 62.300 0.001 0.000 1.037 907 V CB 1.696 33.520 31.823 0.001 0.000 1.060 907 V HN 1.148 nan 8.190 nan 0.000 0.437 908 L N 1.972 123.199 121.223 0.006 0.000 2.456 908 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 908 L C -2.069 174.805 176.870 0.007 0.000 1.189 908 L CA -1.171 53.674 54.840 0.008 0.000 0.846 908 L CB 0.425 42.489 42.059 0.008 0.000 1.111 908 L HN 0.521 nan 8.230 nan 0.000 0.475 909 P HA 0.166 nan 4.420 nan 0.000 0.271 909 P C -0.994 176.310 177.300 0.006 0.000 1.220 909 P CA 0.030 63.134 63.100 0.007 0.000 0.768 909 P CB 0.545 32.250 31.700 0.008 0.000 0.848 910 N N 3.044 121.746 118.700 0.004 0.000 2.777 910 N HA 0.246 4.986 4.740 -0.000 0.000 0.260 910 N C -1.941 173.571 175.510 0.003 0.000 1.113 910 N CA -0.293 52.760 53.050 0.004 0.000 0.996 910 N CB 0.744 39.234 38.487 0.004 0.000 1.584 910 N HN 0.124 nan 8.380 nan 0.000 0.573 911 I N 2.412 122.984 120.570 0.003 0.000 2.418 911 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 911 I C 0.137 176.256 176.117 0.002 0.000 1.008 911 I CA -0.937 60.365 61.300 0.002 0.000 1.104 911 I CB 1.792 39.793 38.000 0.002 0.000 1.264 911 I HN 0.287 nan 8.210 nan 0.000 0.438 912 Q N 3.418 123.219 119.800 0.002 0.000 2.349 912 Q HA 0.075 4.415 4.340 -0.000 0.000 0.287 912 Q C 1.141 177.142 176.000 0.002 0.000 1.044 912 Q CA 0.229 56.033 55.803 0.002 0.000 0.918 912 Q CB 0.833 29.572 28.738 0.002 0.000 1.242 912 Q HN 0.680 nan 8.270 nan 0.000 0.405 913 S N 1.513 117.214 115.700 0.002 0.000 2.359 913 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 913 S C 1.832 176.433 174.600 0.001 0.000 1.035 913 S CA 1.544 59.745 58.200 0.002 0.000 1.018 913 S CB -0.338 62.863 63.200 0.002 0.000 0.876 913 S HN 0.666 nan 8.310 nan 0.000 0.448 914 V N 0.426 120.340 119.914 0.001 0.000 2.828 914 V HA -0.042 4.077 4.120 -0.000 0.000 0.260 914 V C 1.516 177.610 176.094 0.001 0.000 1.101 914 V CA 1.480 63.781 62.300 0.001 0.000 1.123 914 V CB -1.070 30.753 31.823 0.001 0.000 0.704 914 V HN 0.469 nan 8.190 nan 0.000 0.493 915 L N -0.523 120.701 121.223 0.001 0.000 2.558 915 L HA 0.324 4.664 4.340 -0.000 0.000 0.225 915 L C 1.023 177.894 176.870 0.001 0.000 1.128 915 L CA 0.076 54.917 54.840 0.001 0.000 0.868 915 L CB -0.204 41.856 42.059 0.001 0.000 1.006 915 L HN 0.270 nan 8.230 nan 0.000 0.454 916 L N 1.103 122.327 121.223 0.001 0.000 2.418 916 L HA 0.282 4.622 4.340 -0.000 0.000 0.265 916 L C -1.447 175.424 176.870 0.001 0.000 1.143 916 L CA -1.682 53.159 54.840 0.001 0.000 0.809 916 L CB 0.288 42.348 42.059 0.002 0.000 1.124 916 L HN -0.063 nan 8.230 nan 0.000 0.456 917 P HA 0.218 nan 4.420 nan 0.000 0.293 917 P C -0.847 176.454 177.300 0.001 0.000 1.298 917 P CA -0.498 62.603 63.100 0.001 0.000 0.757 917 P CB 0.571 32.271 31.700 0.001 0.000 1.262 918 K N 0.000 120.401 120.400 0.001 0.000 2.780 918 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 918 K CA 0.000 56.288 56.287 0.001 0.000 0.838 918 K CB 0.000 32.501 32.500 0.001 0.000 1.064 918 K HN 0.000 nan 8.250 nan 0.000 0.543