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 3ofq_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.369 177.584 -0.358 0.000 1.274 1 A CA 0.000 51.791 52.037 -0.409 0.000 0.836 1 A CB 0.000 18.882 19.000 -0.196 0.000 0.831 2 A N 0.789 123.530 122.820 -0.132 0.000 2.448 2 A HA 0.519 4.839 4.320 -0.000 0.000 0.239 2 A C 0.707 178.366 177.584 0.125 0.000 1.080 2 A CA 0.950 52.973 52.037 -0.022 0.000 0.779 2 A CB 0.152 19.153 19.000 0.001 0.000 1.026 2 A HN 0.557 nan 8.150 nan 0.000 0.499 3 K N 0.654 121.143 120.400 0.149 0.000 4.259 3 K HA 0.350 4.670 4.320 -0.000 0.000 0.182 3 K C 0.055 176.694 176.600 0.065 0.000 1.151 3 K CA -0.370 56.046 56.287 0.214 0.000 1.809 3 K CB -0.297 32.307 32.500 0.175 0.000 2.506 3 K HN 0.707 nan 8.250 nan 0.000 0.516 4 I N 3.757 124.333 120.570 0.011 0.000 2.906 4 I HA -0.159 4.011 4.170 -0.000 0.000 0.302 4 I C 0.807 176.927 176.117 0.004 0.000 1.220 4 I CA 0.358 61.650 61.300 -0.014 0.000 1.441 4 I CB -0.084 37.905 38.000 -0.018 0.000 1.336 4 I HN 0.308 nan 8.210 nan 0.000 0.565 5 R N 5.464 125.965 120.500 0.002 0.000 2.917 5 R HA 0.421 4.761 4.340 -0.000 0.000 0.220 5 R C 1.099 177.403 176.300 0.006 0.000 1.485 5 R CA -0.859 55.246 56.100 0.008 0.000 1.037 5 R CB 0.101 30.407 30.300 0.010 0.000 1.929 5 R HN 0.574 nan 8.270 nan 0.000 0.526 6 R N 0.854 121.358 120.500 0.007 0.000 2.127 6 R HA -0.079 4.261 4.340 -0.000 0.000 0.219 6 R C -0.390 175.915 176.300 0.009 0.000 1.133 6 R CA 1.353 57.457 56.100 0.006 0.000 0.890 6 R CB -0.633 29.670 30.300 0.005 0.000 0.804 6 R HN 0.419 nan 8.270 nan 0.000 0.443 7 D N 1.163 121.570 120.400 0.011 0.000 2.443 7 D HA 0.138 4.778 4.640 -0.000 0.000 0.239 7 D C -0.416 175.899 176.300 0.024 0.000 1.136 7 D CA 0.897 54.906 54.000 0.016 0.000 0.879 7 D CB 0.775 41.584 40.800 0.015 0.000 1.195 7 D HN 0.364 nan 8.370 nan 0.000 0.443 8 D N 0.964 121.383 120.400 0.032 0.000 2.692 8 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 8 D C -1.506 174.826 176.300 0.053 0.000 0.840 8 D CA -0.495 53.535 54.000 0.050 0.000 1.011 8 D CB 0.548 41.374 40.800 0.042 0.000 4.543 8 D HN 0.075 nan 8.370 nan 0.000 0.494 9 E N 1.781 122.032 120.200 0.085 0.000 2.146 9 E HA 0.480 4.830 4.350 -0.000 0.000 0.282 9 E C 0.561 177.230 176.600 0.116 0.000 0.989 9 E CA -0.659 55.788 56.400 0.078 0.000 0.799 9 E CB 1.607 31.361 29.700 0.091 0.000 1.088 9 E HN 0.362 nan 8.360 nan 0.000 0.397 10 V N 0.305 120.248 119.914 0.049 0.000 2.975 10 V HA 0.415 4.535 4.120 -0.000 0.000 0.318 10 V C 1.121 177.199 176.094 -0.027 0.000 1.077 10 V CA -0.787 61.549 62.300 0.061 0.000 1.000 10 V CB 1.677 33.518 31.823 0.030 0.000 1.066 10 V HN 0.741 nan 8.190 nan 0.000 0.452 11 I N 0.414 120.992 120.570 0.013 0.000 3.228 11 I HA 0.223 4.393 4.170 -0.000 0.000 0.279 11 I C 0.246 176.331 176.117 -0.054 0.000 1.221 11 I CA 0.550 61.804 61.300 -0.076 0.000 1.458 11 I CB 0.779 38.831 38.000 0.087 0.000 1.105 11 I HN 0.632 nan 8.210 nan 0.000 0.445 12 V N 2.960 122.864 119.914 -0.016 0.000 4.700 12 V HA -0.206 3.914 4.120 -0.000 0.000 0.388 12 V C -0.888 175.202 176.094 -0.008 0.000 0.654 12 V CA 0.305 62.595 62.300 -0.017 0.000 1.587 12 V CB -1.942 29.861 31.823 -0.033 0.000 1.932 12 V HN 0.372 nan 8.190 nan 0.000 0.480 13 L N 2.603 123.828 121.223 0.004 0.000 2.287 13 L HA 0.927 5.267 4.340 -0.000 0.000 0.280 13 L C 0.290 177.162 176.870 0.004 0.000 1.055 13 L CA 0.983 55.828 54.840 0.008 0.000 0.863 13 L CB 0.599 42.669 42.059 0.017 0.000 1.245 13 L HN 0.584 nan 8.230 nan 0.000 0.432 14 T N 0.331 114.885 114.554 0.000 0.000 3.680 14 T HA 0.630 4.980 4.350 -0.000 0.000 0.212 14 T C 0.282 174.980 174.700 -0.002 0.000 0.820 14 T CA 0.710 62.810 62.100 -0.001 0.000 1.037 14 T CB -0.149 68.718 68.868 -0.003 0.000 1.004 14 T HN 0.999 nan 8.240 nan 0.000 0.339 15 G N 0.750 109.547 108.800 -0.005 0.000 2.323 15 G HA2 0.476 4.436 3.960 -0.000 0.000 0.291 15 G HA3 0.476 4.436 3.960 -0.000 0.000 0.291 15 G C -1.007 173.888 174.900 -0.008 0.000 1.278 15 G CA 0.513 45.610 45.100 -0.005 0.000 0.860 15 G HN 0.412 nan 8.290 nan 0.000 0.504 16 K N -0.862 119.533 120.400 -0.007 0.000 1.931 16 K HA -0.207 4.113 4.320 -0.000 0.000 0.126 16 K C 0.197 176.790 176.600 -0.012 0.000 1.372 16 K CA 2.076 58.358 56.287 -0.009 0.000 0.483 16 K CB -1.497 30.997 32.500 -0.010 0.000 0.562 16 K HN 0.788 nan 8.250 nan 0.000 0.923 17 D N 1.908 122.299 120.400 -0.015 0.000 2.479 17 D HA 0.059 4.699 4.640 -0.000 0.000 0.253 17 D C 1.168 177.454 176.300 -0.023 0.000 1.278 17 D CA 0.561 54.549 54.000 -0.020 0.000 1.145 17 D CB 0.426 41.212 40.800 -0.023 0.000 1.118 17 D HN 0.308 nan 8.370 nan 0.000 0.513 18 K N 1.274 121.662 120.400 -0.020 0.000 2.049 18 K HA 0.048 4.368 4.320 -0.000 0.000 0.214 18 K C 1.639 178.222 176.600 -0.028 0.000 1.026 18 K CA 0.277 56.552 56.287 -0.019 0.000 0.954 18 K CB -0.095 32.398 32.500 -0.012 0.000 0.838 18 K HN 0.346 nan 8.250 nan 0.000 0.450 19 G N 2.532 111.317 108.800 -0.026 0.000 3.266 19 G HA2 0.005 3.965 3.960 -0.000 0.000 0.238 19 G HA3 0.005 3.965 3.960 -0.000 0.000 0.238 19 G C -0.627 174.237 174.900 -0.060 0.000 1.076 19 G CA 0.123 45.202 45.100 -0.034 0.000 1.804 19 G HN 0.396 nan 8.290 nan 0.000 0.600 20 K N -0.969 119.385 120.400 -0.076 0.000 2.435 20 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 20 K C 0.123 176.639 176.600 -0.139 0.000 0.954 20 K CA -1.141 55.084 56.287 -0.104 0.000 0.820 20 K CB 1.820 34.277 32.500 -0.073 0.000 1.292 20 K HN 0.133 nan 8.250 nan 0.000 0.436 21 R N 0.561 120.945 120.500 -0.193 0.000 2.705 21 R HA 0.879 5.219 4.340 -0.000 0.000 0.246 21 R C -0.414 175.810 176.300 -0.126 0.000 1.142 21 R CA -1.163 54.806 56.100 -0.218 0.000 1.114 21 R CB 1.288 31.340 30.300 -0.414 0.000 1.256 21 R HN 0.827 nan 8.270 nan 0.000 0.536 22 G N -0.047 108.697 108.800 -0.094 0.000 2.489 22 G HA2 0.197 4.157 3.960 -0.000 0.000 0.291 22 G HA3 0.197 4.157 3.960 -0.000 0.000 0.291 22 G C -1.186 173.699 174.900 -0.025 0.000 1.487 22 G CA -0.865 44.204 45.100 -0.052 0.000 0.795 22 G HN 0.266 nan 8.290 nan 0.000 0.513 23 K N -1.053 119.338 120.400 -0.015 0.000 2.284 23 K HA 0.461 4.781 4.320 -0.000 0.000 0.243 23 K C -0.180 176.418 176.600 -0.003 0.000 1.075 23 K CA -0.225 56.061 56.287 -0.002 0.000 0.868 23 K CB 0.841 33.340 32.500 -0.002 0.000 1.157 23 K HN 0.266 nan 8.250 nan 0.000 0.512 24 V N 2.384 122.299 119.914 0.002 0.000 2.340 24 V HA 0.046 4.166 4.120 -0.000 0.000 0.277 24 V C 0.894 176.988 176.094 -0.001 0.000 1.017 24 V CA -0.464 61.836 62.300 0.000 0.000 0.820 24 V CB 1.269 33.094 31.823 0.004 0.000 1.028 24 V HN 0.672 nan 8.190 nan 0.000 0.436 25 K N 5.059 125.457 120.400 -0.004 0.000 2.009 25 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 25 K C 0.590 177.188 176.600 -0.003 0.000 1.049 25 K CA 2.249 58.533 56.287 -0.004 0.000 0.929 25 K CB 0.110 32.606 32.500 -0.007 0.000 0.714 25 K HN 0.900 nan 8.250 nan 0.000 0.440 26 N N -2.688 116.010 118.700 -0.003 0.000 2.961 26 N HA 0.282 5.022 4.740 -0.000 0.000 0.245 26 N C -1.907 173.602 175.510 -0.003 0.000 1.404 26 N CA -0.891 52.157 53.050 -0.003 0.000 0.880 26 N CB 1.764 40.249 38.487 -0.003 0.000 1.461 26 N HN -0.125 nan 8.380 nan 0.000 0.510 27 V N 0.440 120.352 119.914 -0.002 0.000 2.769 27 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 27 V C -1.108 174.984 176.094 -0.003 0.000 1.061 27 V CA -0.727 61.571 62.300 -0.002 0.000 0.931 27 V CB 1.368 33.190 31.823 -0.001 0.000 1.010 27 V HN 0.699 nan 8.190 nan 0.000 0.433 28 L N 3.964 125.185 121.223 -0.004 0.000 2.286 28 L HA 0.613 4.953 4.340 -0.000 0.000 0.265 28 L C 0.712 177.579 176.870 -0.004 0.000 1.012 28 L CA -0.518 54.319 54.840 -0.004 0.000 0.818 28 L CB 2.162 44.218 42.059 -0.004 0.000 1.337 28 L HN 0.705 nan 8.230 nan 0.000 0.438 29 S N -2.482 113.215 115.700 -0.005 0.000 2.583 29 S HA 0.108 4.578 4.470 -0.000 0.000 0.239 29 S C 0.599 175.196 174.600 -0.006 0.000 0.966 29 S CA -0.385 57.812 58.200 -0.006 0.000 0.973 29 S CB -0.009 63.187 63.200 -0.006 0.000 0.794 29 S HN 0.545 nan 8.310 nan 0.000 0.463 30 S N 0.676 116.372 115.700 -0.006 0.000 2.540 30 S HA 0.492 4.962 4.470 -0.000 0.000 0.218 30 S C 1.566 176.163 174.600 -0.006 0.000 0.977 30 S CA 0.073 58.270 58.200 -0.006 0.000 0.918 30 S CB 0.214 63.411 63.200 -0.005 0.000 0.806 30 S HN 1.027 nan 8.310 nan 0.000 0.496 31 G N 1.862 110.658 108.800 -0.006 0.000 2.205 31 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.261 31 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.261 31 G C -0.080 174.817 174.900 -0.004 0.000 0.980 31 G CA -0.047 45.050 45.100 -0.005 0.000 0.632 31 G HN 0.366 nan 8.290 nan 0.000 0.533 32 K N 1.233 121.630 120.400 -0.005 0.000 2.211 32 K HA 0.613 4.933 4.320 -0.000 0.000 0.275 32 K C 1.137 177.734 176.600 -0.005 0.000 1.024 32 K CA 0.075 56.359 56.287 -0.005 0.000 0.887 32 K CB 2.133 34.630 32.500 -0.005 0.000 1.084 32 K HN 0.559 nan 8.250 nan 0.000 0.463 33 V N 0.324 120.235 119.914 -0.005 0.000 4.635 33 V HA 0.571 4.691 4.120 -0.000 0.000 0.272 33 V C 0.491 176.581 176.094 -0.006 0.000 1.265 33 V CA -0.574 61.724 62.300 -0.005 0.000 0.747 33 V CB 0.273 32.093 31.823 -0.004 0.000 1.246 33 V HN 0.664 nan 8.190 nan 0.000 0.404 34 I N -0.597 119.969 120.570 -0.006 0.000 2.763 34 I HA 0.272 4.442 4.170 -0.000 0.000 0.279 34 I C -0.573 175.539 176.117 -0.009 0.000 1.495 34 I CA -0.197 61.098 61.300 -0.008 0.000 1.125 34 I CB 1.768 39.763 38.000 -0.008 0.000 1.467 34 I HN 0.458 nan 8.210 nan 0.000 0.423 35 V N 3.956 123.863 119.914 -0.012 0.000 6.597 35 V HA 0.419 4.539 4.120 -0.000 0.000 0.271 35 V C 0.031 176.115 176.094 -0.017 0.000 1.646 35 V CA -0.424 61.868 62.300 -0.014 0.000 0.583 35 V CB 1.265 33.077 31.823 -0.019 0.000 1.516 35 V HN 0.683 nan 8.190 nan 0.000 0.369 36 E N 0.057 120.243 120.200 -0.023 0.000 2.235 36 E HA 0.462 4.812 4.350 -0.000 0.000 0.252 36 E C 0.131 176.714 176.600 -0.027 0.000 0.886 36 E CA 0.188 56.574 56.400 -0.024 0.000 0.767 36 E CB 0.874 30.558 29.700 -0.027 0.000 1.205 36 E HN 0.968 nan 8.360 nan 0.000 0.421 37 G N 4.586 113.371 108.800 -0.024 0.000 2.366 37 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.299 37 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.299 37 G C 0.241 175.126 174.900 -0.026 0.000 1.020 37 G CA 0.709 45.794 45.100 -0.024 0.000 1.026 37 G HN 0.578 nan 8.290 nan 0.000 0.512 38 I N -1.115 119.441 120.570 -0.024 0.000 4.456 38 I HA 0.206 4.376 4.170 -0.000 0.000 0.329 38 I C 1.681 177.787 176.117 -0.018 0.000 1.313 38 I CA 0.195 61.482 61.300 -0.022 0.000 1.205 38 I CB 0.237 38.223 38.000 -0.024 0.000 1.179 38 I HN 0.208 nan 8.210 nan 0.000 0.419 39 N N 0.542 119.232 118.700 -0.018 0.000 2.397 39 N HA 0.181 4.921 4.740 -0.000 0.000 0.190 39 N C 0.344 175.843 175.510 -0.019 0.000 1.099 39 N CA 0.010 53.050 53.050 -0.016 0.000 0.876 39 N CB 0.330 38.808 38.487 -0.015 0.000 1.143 39 N HN 0.074 nan 8.380 nan 0.000 0.468 40 L N 1.190 122.401 121.223 -0.021 0.000 2.749 40 L HA -0.021 4.319 4.340 -0.000 0.000 0.313 40 L C 0.563 177.417 176.870 -0.026 0.000 1.251 40 L CA -0.019 54.807 54.840 -0.024 0.000 0.867 40 L CB -0.892 41.153 42.059 -0.024 0.000 1.122 40 L HN -0.014 nan 8.230 nan 0.000 0.513 41 V N -1.416 118.477 119.914 -0.034 0.000 3.164 41 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 41 V C -0.738 175.316 176.094 -0.067 0.000 1.612 41 V CA -0.958 61.317 62.300 -0.042 0.000 0.978 41 V CB 1.533 33.335 31.823 -0.035 0.000 1.015 41 V HN 0.988 nan 8.190 nan 0.000 0.484 42 K N 0.976 121.318 120.400 -0.097 0.000 2.507 42 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 42 K C -1.478 174.978 176.600 -0.241 0.000 0.943 42 K CA -0.526 55.653 56.287 -0.181 0.000 0.808 42 K CB 1.986 34.346 32.500 -0.233 0.000 1.142 42 K HN 0.790 nan 8.250 nan 0.000 0.426 43 K N 3.646 123.917 120.400 -0.216 0.000 2.449 43 K HA 0.204 4.524 4.320 -0.000 0.000 0.257 43 K C -0.565 175.941 176.600 -0.157 0.000 0.989 43 K CA -0.573 55.623 56.287 -0.152 0.000 0.916 43 K CB 0.455 32.917 32.500 -0.062 0.000 1.136 43 K HN 0.649 nan 8.250 nan 0.000 0.439 44 H N 1.901 120.970 119.070 -0.002 0.000 2.898 44 H HA -0.007 4.549 4.556 -0.000 0.000 0.291 44 H C 0.162 175.489 175.328 -0.002 0.000 1.101 44 H CA -0.002 56.045 56.048 -0.002 0.000 1.210 44 H CB -0.025 29.736 29.762 -0.002 0.000 1.278 44 H HN 0.353 nan 8.280 nan 0.000 0.640 45 Q N 1.406 121.243 119.800 0.062 0.000 2.352 45 Q HA -0.080 4.260 4.340 -0.000 0.000 0.326 45 Q C 0.188 176.214 176.000 0.044 0.000 1.135 45 Q CA 0.938 56.766 55.803 0.042 0.000 1.000 45 Q CB 0.657 29.404 28.738 0.016 0.000 1.237 45 Q HN 0.551 nan 8.270 nan 0.000 0.409 46 K N 2.869 123.289 120.400 0.033 0.000 2.118 46 K HA 0.470 4.790 4.320 -0.000 0.000 0.267 46 K C -1.724 174.887 176.600 0.017 0.000 0.991 46 K CA -1.294 55.008 56.287 0.026 0.000 0.916 46 K CB 0.378 32.890 32.500 0.020 0.000 1.041 46 K HN 0.471 nan 8.250 nan 0.000 0.455 47 P HA 0.395 nan 4.420 nan 0.000 0.317 47 P C -1.193 176.112 177.300 0.008 0.000 1.307 47 P CA -0.628 62.478 63.100 0.010 0.000 0.749 47 P CB 0.936 32.642 31.700 0.010 0.000 1.377 48 V N -0.305 119.613 119.914 0.006 0.000 2.924 48 V HA 0.255 4.375 4.120 -0.000 0.000 0.300 48 V C -2.463 173.633 176.094 0.004 0.000 1.227 48 V CA -1.616 60.687 62.300 0.005 0.000 0.954 48 V CB 2.157 33.982 31.823 0.004 0.000 1.055 48 V HN 0.370 nan 8.190 nan 0.000 0.429 49 P HA 0.260 nan 4.420 nan 0.000 0.279 49 P C -0.359 176.942 177.300 0.002 0.000 1.451 49 P CA 0.552 63.653 63.100 0.002 0.000 0.783 49 P CB -0.058 31.643 31.700 0.002 0.000 1.490 50 A N 0.494 123.315 122.820 0.002 0.000 2.763 50 A HA 0.456 4.776 4.320 -0.000 0.000 0.325 50 A C 0.047 177.632 177.584 0.002 0.000 1.209 50 A CA -0.572 51.466 52.037 0.002 0.000 0.764 50 A CB -0.187 18.814 19.000 0.002 0.000 1.120 50 A HN 0.126 nan 8.150 nan 0.000 0.463 51 L N 0.801 122.025 121.223 0.001 0.000 3.550 51 L HA -0.213 4.127 4.340 -0.000 0.000 0.523 51 L C -0.363 176.508 176.870 0.002 0.000 1.312 51 L CA 0.877 55.718 54.840 0.001 0.000 0.864 51 L CB -1.012 41.047 42.059 0.001 0.000 1.592 51 L HN 0.948 nan 8.230 nan 0.000 0.859 52 N N 0.914 119.615 118.700 0.002 0.000 4.296 52 N HA 0.161 4.901 4.740 -0.000 0.000 0.183 52 N C -0.891 174.620 175.510 0.003 0.000 1.159 52 N CA -0.458 52.593 53.050 0.002 0.000 0.980 52 N CB 0.875 39.363 38.487 0.003 0.000 1.621 52 N HN 0.275 nan 8.380 nan 0.000 0.861 53 Q N 3.533 123.334 119.800 0.003 0.000 2.842 53 Q HA 0.306 4.646 4.340 -0.000 0.000 0.323 53 Q C -1.373 174.629 176.000 0.004 0.000 1.111 53 Q CA -1.512 54.293 55.803 0.003 0.000 1.047 53 Q CB 1.141 29.881 28.738 0.003 0.000 1.280 53 Q HN 0.599 nan 8.270 nan 0.000 0.475 54 P HA -0.051 nan 4.420 nan 0.000 0.209 54 P C 0.726 178.030 177.300 0.007 0.000 1.203 54 P CA 0.860 63.963 63.100 0.005 0.000 0.916 54 P CB -0.006 31.697 31.700 0.006 0.000 0.763 55 G N 0.237 109.043 108.800 0.010 0.000 2.356 55 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.296 55 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.296 55 G C 0.480 175.389 174.900 0.014 0.000 1.022 55 G CA 0.214 45.322 45.100 0.013 0.000 0.961 55 G HN 0.838 nan 8.290 nan 0.000 0.510 56 G N -0.011 108.797 108.800 0.013 0.000 3.298 56 G HA2 0.606 4.566 3.960 -0.000 0.000 0.303 56 G HA3 0.606 4.566 3.960 -0.000 0.000 0.303 56 G C 0.228 175.131 174.900 0.005 0.000 1.668 56 G CA -0.214 44.892 45.100 0.010 0.000 0.733 56 G HN 1.425 nan 8.290 nan 0.000 0.453 57 I N -0.161 120.417 120.570 0.014 0.000 2.948 57 I HA 0.295 4.465 4.170 -0.000 0.000 0.303 57 I C -0.148 175.944 176.117 -0.041 0.000 1.224 57 I CA -0.136 61.159 61.300 -0.008 0.000 1.442 57 I CB 0.596 38.597 38.000 0.002 0.000 1.328 57 I HN 0.015 nan 8.210 nan 0.000 0.578 58 V N 5.584 125.464 119.914 -0.057 0.000 2.743 58 V HA 0.247 4.367 4.120 -0.000 0.000 0.301 58 V C 0.572 176.620 176.094 -0.077 0.000 1.057 58 V CA -0.410 61.858 62.300 -0.053 0.000 1.006 58 V CB 1.337 33.137 31.823 -0.039 0.000 1.024 58 V HN 0.896 nan 8.190 nan 0.000 0.473 59 E N 2.934 123.099 120.200 -0.058 0.000 3.898 59 E HA 0.262 4.612 4.350 -0.000 0.000 0.219 59 E C -0.954 175.621 176.600 -0.042 0.000 1.207 59 E CA -0.547 55.818 56.400 -0.059 0.000 1.240 59 E CB 0.391 30.060 29.700 -0.051 0.000 1.239 59 E HN 0.509 nan 8.360 nan 0.000 0.422 60 K N 0.855 121.231 120.400 -0.040 0.000 2.313 60 K HA 0.351 4.671 4.320 -0.000 0.000 0.235 60 K C 0.722 177.305 176.600 -0.028 0.000 1.035 60 K CA -0.715 55.554 56.287 -0.030 0.000 0.868 60 K CB 0.625 33.110 32.500 -0.025 0.000 1.232 60 K HN 0.265 nan 8.250 nan 0.000 0.459 61 E N -0.051 120.135 120.200 -0.023 0.000 2.620 61 E HA 0.545 4.895 4.350 -0.000 0.000 0.255 61 E C -0.223 176.366 176.600 -0.019 0.000 1.346 61 E CA -0.686 55.702 56.400 -0.021 0.000 1.013 61 E CB 0.608 30.297 29.700 -0.019 0.000 1.131 61 E HN 0.473 nan 8.360 nan 0.000 0.608 62 A N -0.229 122.581 122.820 -0.016 0.000 3.972 62 A HA 0.725 5.045 4.320 -0.000 0.000 0.166 62 A C -1.201 176.376 177.584 -0.012 0.000 0.722 62 A CA 0.000 52.029 52.037 -0.014 0.000 1.045 62 A CB 0.312 19.304 19.000 -0.014 0.000 1.949 62 A HN 0.775 nan 8.150 nan 0.000 0.853 63 A N -0.464 122.350 122.820 -0.010 0.000 2.374 63 A HA 0.771 5.091 4.320 -0.000 0.000 0.317 63 A C -1.024 176.555 177.584 -0.008 0.000 1.094 63 A CA -0.221 51.810 52.037 -0.009 0.000 0.765 63 A CB 1.102 20.097 19.000 -0.007 0.000 1.268 63 A HN 1.537 nan 8.150 nan 0.000 0.438 64 I N 1.881 122.446 120.570 -0.008 0.000 2.642 64 I HA 0.195 4.365 4.170 -0.000 0.000 0.273 64 I C -0.986 175.127 176.117 -0.006 0.000 1.208 64 I CA -0.106 61.189 61.300 -0.008 0.000 1.037 64 I CB 0.507 38.502 38.000 -0.009 0.000 1.253 64 I HN 0.823 nan 8.210 nan 0.000 0.504 65 Q N 3.110 122.907 119.800 -0.005 0.000 3.202 65 Q HA -0.170 4.170 4.340 -0.000 0.000 0.028 65 Q C 0.390 176.388 176.000 -0.004 0.000 1.692 65 Q CA 1.105 56.905 55.803 -0.004 0.000 0.253 65 Q CB -0.057 28.679 28.738 -0.003 0.000 0.583 65 Q HN 0.686 nan 8.270 nan 0.000 0.322 66 V N 2.166 122.078 119.914 -0.003 0.000 2.788 66 V HA -0.162 3.958 4.120 -0.000 0.000 0.251 66 V C 2.150 178.243 176.094 -0.002 0.000 1.068 66 V CA 2.284 64.583 62.300 -0.002 0.000 1.090 66 V CB 0.443 32.265 31.823 -0.002 0.000 0.710 66 V HN 0.865 nan 8.190 nan 0.000 0.467 67 S N 1.704 117.404 115.700 -0.001 0.000 2.426 67 S HA -0.241 4.229 4.470 -0.000 0.000 0.220 67 S C 1.282 175.882 174.600 0.001 0.000 1.040 67 S CA 2.154 60.354 58.200 0.000 0.000 1.094 67 S CB -0.802 62.398 63.200 0.000 0.000 1.072 67 S HN 0.696 nan 8.310 nan 0.000 0.415 68 N N 0.713 119.413 118.700 0.001 0.000 3.105 68 N HA 0.269 5.009 4.740 -0.000 0.000 0.309 68 N C -1.406 174.105 175.510 0.001 0.000 1.291 68 N CA 0.065 53.116 53.050 0.002 0.000 1.153 68 N CB 0.229 38.716 38.487 0.001 0.000 1.447 68 N HN 0.144 nan 8.380 nan 0.000 0.555 69 V N 0.207 120.122 119.914 0.001 0.000 2.733 69 V HA 0.750 4.870 4.120 -0.000 0.000 0.306 69 V C -0.799 175.295 176.094 0.001 0.000 1.084 69 V CA -0.960 61.341 62.300 0.001 0.000 0.905 69 V CB 1.815 33.637 31.823 -0.002 0.000 1.010 69 V HN 0.238 nan 8.190 nan 0.000 0.424 70 A N 5.693 128.519 122.820 0.010 0.000 2.374 70 A HA 0.913 5.233 4.320 -0.000 0.000 0.317 70 A C -0.479 177.124 177.584 0.031 0.000 1.094 70 A CA -0.739 51.303 52.037 0.008 0.000 0.765 70 A CB 1.264 20.278 19.000 0.022 0.000 1.268 70 A HN 0.945 nan 8.150 nan 0.000 0.438 71 I N -0.830 119.737 120.570 -0.005 0.000 2.519 71 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 71 I C -0.454 175.754 176.117 0.151 0.000 1.047 71 I CA -0.270 61.050 61.300 0.034 0.000 1.381 71 I CB 0.663 38.617 38.000 -0.077 0.000 1.417 71 I HN 0.590 nan 8.210 nan 0.000 0.540 72 F N 5.634 125.603 119.950 0.033 0.000 2.410 72 F HA 0.198 4.725 4.527 -0.000 0.000 0.348 72 F C 1.054 176.936 175.800 0.137 0.000 1.106 72 F CA -0.275 57.766 58.000 0.068 0.000 1.163 72 F CB 0.870 39.896 39.000 0.044 0.000 1.129 72 F HN 0.743 nan 8.300 nan 0.000 0.516 73 N N 3.737 122.316 118.700 -0.202 0.000 2.210 73 N HA 0.164 4.904 4.740 -0.000 0.000 0.203 73 N C 0.824 176.186 175.510 -0.247 0.000 1.175 73 N CA 0.524 53.553 53.050 -0.036 0.000 0.894 73 N CB 0.550 39.168 38.487 0.219 0.000 1.041 73 N HN 0.715 nan 8.380 nan 0.000 0.506 74 A N -0.330 122.157 122.820 -0.555 0.000 4.115 74 A HA -0.283 4.037 4.320 -0.000 0.000 0.268 74 A C 1.805 179.257 177.584 -0.219 0.000 0.917 74 A CA 1.753 53.565 52.037 -0.374 0.000 1.090 74 A CB -2.277 16.635 19.000 -0.146 0.000 1.067 74 A HN 1.046 nan 8.150 nan 0.000 0.828 75 A N -1.348 121.349 122.820 -0.205 0.000 2.251 75 A HA 0.418 4.738 4.320 -0.000 0.000 0.209 75 A C 1.713 179.220 177.584 -0.129 0.000 1.187 75 A CA 2.161 54.105 52.037 -0.155 0.000 0.823 75 A CB -0.483 18.407 19.000 -0.183 0.000 0.846 75 A HN 1.798 nan 8.150 nan 0.000 0.486 76 T N -7.339 107.124 114.554 -0.151 0.000 3.074 76 T HA 0.392 4.742 4.350 -0.000 0.000 0.258 76 T C 1.389 176.018 174.700 -0.118 0.000 0.891 76 T CA 0.992 63.029 62.100 -0.104 0.000 0.867 76 T CB -0.103 68.725 68.868 -0.067 0.000 1.261 76 T HN 1.632 nan 8.240 nan 0.000 0.537 77 G N 1.904 110.558 108.800 -0.244 0.000 2.162 77 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 77 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 77 G C 0.069 174.914 174.900 -0.092 0.000 0.976 77 G CA 0.879 45.838 45.100 -0.235 0.000 0.655 77 G HN 0.763 nan 8.290 nan 0.000 0.533 78 K N -0.596 119.738 120.400 -0.110 0.000 1.841 78 K HA 0.898 5.218 4.320 -0.000 0.000 0.259 78 K C -0.022 176.625 176.600 0.079 0.000 0.999 78 K CA -0.269 56.049 56.287 0.050 0.000 1.053 78 K CB 1.029 33.550 32.500 0.036 0.000 2.249 78 K HN 0.798 nan 8.250 nan 0.000 0.894 79 A N 1.446 124.318 122.820 0.087 0.000 2.422 79 A HA 0.624 4.944 4.320 -0.000 0.000 0.302 79 A C -1.742 175.873 177.584 0.051 0.000 1.041 79 A CA -0.530 51.560 52.037 0.088 0.000 0.708 79 A CB 0.962 20.024 19.000 0.104 0.000 1.257 79 A HN 0.712 nan 8.150 nan 0.000 0.414 80 D N 0.592 121.009 120.400 0.029 0.000 2.838 80 D HA 0.595 5.235 4.640 -0.000 0.000 0.334 80 D C -0.058 176.216 176.300 -0.043 0.000 1.315 80 D CA -0.670 53.340 54.000 0.016 0.000 0.917 80 D CB 0.234 41.069 40.800 0.059 0.000 1.435 80 D HN 0.298 nan 8.370 nan 0.000 0.517 81 R N -0.637 119.843 120.500 -0.033 0.000 2.271 81 R HA 0.836 5.176 4.340 -0.000 0.000 0.175 81 R C 0.535 176.734 176.300 -0.168 0.000 1.055 81 R CA -0.009 56.051 56.100 -0.066 0.000 1.336 81 R CB -0.625 29.674 30.300 -0.002 0.000 1.733 81 R HN 0.541 nan 8.270 nan 0.000 0.565 82 V N -5.900 113.936 119.914 -0.129 0.000 3.277 82 V HA 0.948 5.068 4.120 -0.000 0.000 0.313 82 V C -0.532 175.457 176.094 -0.175 0.000 1.574 82 V CA -0.358 61.797 62.300 -0.242 0.000 0.966 82 V CB 1.090 32.656 31.823 -0.429 0.000 1.027 82 V HN 0.912 nan 8.190 nan 0.000 0.484 83 G N -0.937 107.544 108.800 -0.531 0.000 2.377 83 G HA2 0.579 4.539 3.960 -0.000 0.000 0.297 83 G HA3 0.579 4.539 3.960 -0.000 0.000 0.297 83 G C -2.266 171.997 174.900 -1.062 0.000 1.547 83 G CA -0.556 44.234 45.100 -0.517 0.000 0.833 83 G HN 0.963 nan 8.290 nan 0.000 0.583 84 F N 1.515 121.239 119.950 -0.376 0.000 2.500 84 F HA 0.869 5.396 4.527 -0.000 0.000 0.349 84 F C 0.422 176.125 175.800 -0.162 0.000 1.127 84 F CA -0.843 56.993 58.000 -0.273 0.000 0.998 84 F CB 2.246 41.171 39.000 -0.125 0.000 1.237 84 F HN 0.369 nan 8.300 nan 0.000 0.439 85 R N 3.793 124.266 120.500 -0.045 0.000 4.167 85 R HA 0.268 4.608 4.340 -0.000 0.000 0.253 85 R C -1.911 174.557 176.300 0.281 0.000 1.057 85 R CA -0.877 55.322 56.100 0.166 0.000 1.305 85 R CB 0.637 31.116 30.300 0.298 0.000 1.245 85 R HN 0.687 nan 8.270 nan 0.000 0.550 86 F N 2.253 122.252 119.950 0.082 0.000 3.180 86 F HA 0.454 4.981 4.527 -0.000 0.000 0.181 86 F C 0.164 176.008 175.800 0.074 0.000 1.611 86 F CA 0.197 58.245 58.000 0.080 0.000 0.961 86 F CB 0.905 39.934 39.000 0.049 0.000 1.911 86 F HN 0.499 nan 8.300 nan 0.000 0.253 87 E N -0.448 119.381 120.200 -0.618 0.000 2.524 87 E HA 0.202 4.552 4.350 -0.000 0.000 0.136 87 E C -0.764 175.616 176.600 -0.366 0.000 0.846 87 E CA 0.122 56.219 56.400 -0.506 0.000 1.374 87 E CB -0.034 29.315 29.700 -0.586 0.000 1.087 87 E HN 0.468 nan 8.360 nan 0.000 0.513 88 D N -0.821 119.514 120.400 -0.108 0.000 3.227 88 D HA 0.209 4.849 4.640 -0.000 0.000 0.095 88 D C 1.402 177.879 176.300 0.295 0.000 1.559 88 D CA 1.024 55.092 54.000 0.112 0.000 1.143 88 D CB -0.424 40.430 40.800 0.090 0.000 2.687 88 D HN 0.070 nan 8.370 nan 0.000 0.286 89 G N 1.281 110.310 108.800 0.382 0.000 2.910 89 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.206 89 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.206 89 G C 0.512 175.508 174.900 0.161 0.000 1.406 89 G CA 0.879 46.105 45.100 0.209 0.000 0.816 89 G HN 0.354 nan 8.290 nan 0.000 0.669 90 K N -0.194 120.227 120.400 0.034 0.000 2.102 90 K HA 0.299 4.619 4.320 -0.000 0.000 0.244 90 K C 1.369 178.010 176.600 0.067 0.000 1.021 90 K CA -0.294 55.978 56.287 -0.025 0.000 0.913 90 K CB 1.121 33.524 32.500 -0.162 0.000 1.062 90 K HN 0.134 nan 8.250 nan 0.000 0.485 91 K N 0.430 120.876 120.400 0.076 0.000 2.168 91 K HA 0.005 4.325 4.320 -0.000 0.000 0.201 91 K C 0.402 177.018 176.600 0.027 0.000 1.049 91 K CA 0.686 57.057 56.287 0.141 0.000 0.974 91 K CB -0.253 32.364 32.500 0.195 0.000 0.792 91 K HN 0.584 nan 8.250 nan 0.000 0.463 92 V N 0.013 119.897 119.914 -0.050 0.000 3.859 92 V HA -0.320 3.800 4.120 -0.000 0.000 0.548 92 V C -1.370 174.475 176.094 -0.415 0.000 0.687 92 V CA 0.253 62.440 62.300 -0.189 0.000 2.116 92 V CB -0.446 31.236 31.823 -0.235 0.000 2.502 92 V HN 0.444 nan 8.190 nan 0.000 0.523 93 R N 1.333 121.584 120.500 -0.415 0.000 2.514 93 R HA 0.712 5.052 4.340 -0.000 0.000 0.296 93 R C -0.687 175.502 176.300 -0.186 0.000 1.012 93 R CA 0.053 55.794 56.100 -0.599 0.000 0.897 93 R CB 1.592 31.513 30.300 -0.632 0.000 1.184 93 R HN 0.873 nan 8.270 nan 0.000 0.440 94 F N 1.020 120.980 119.950 0.017 0.000 2.303 94 F HA 0.459 4.986 4.527 -0.000 0.000 0.368 94 F C -0.499 175.433 175.800 0.220 0.000 1.105 94 F CA -1.455 56.630 58.000 0.141 0.000 1.153 94 F CB 0.221 39.257 39.000 0.060 0.000 1.362 94 F HN 0.262 nan 8.300 nan 0.000 0.511 95 F N 2.455 122.466 119.950 0.102 0.000 2.190 95 F HA -0.141 4.386 4.527 -0.000 0.000 0.405 95 F C 1.166 177.020 175.800 0.091 0.000 0.957 95 F CA -0.280 57.752 58.000 0.053 0.000 0.958 95 F CB -0.652 38.351 39.000 0.005 0.000 0.790 95 F HN 0.517 nan 8.300 nan 0.000 0.499 96 K N 2.725 123.265 120.400 0.233 0.000 1.953 96 K HA -0.087 4.233 4.320 -0.000 0.000 0.236 96 K C 0.954 177.620 176.600 0.111 0.000 1.294 96 K CA 0.959 57.346 56.287 0.168 0.000 1.409 96 K CB -0.450 32.115 32.500 0.109 0.000 0.816 96 K HN 0.915 nan 8.250 nan 0.000 0.419 97 S N -0.617 115.134 115.700 0.086 0.000 4.673 97 S HA -0.174 4.296 4.470 -0.000 0.000 0.076 97 S C 0.379 174.983 174.600 0.007 0.000 0.942 97 S CA 0.059 58.281 58.200 0.036 0.000 1.404 97 S CB -0.677 62.550 63.200 0.047 0.000 1.162 97 S HN 0.558 nan 8.310 nan 0.000 0.366 98 N N 1.066 119.784 118.700 0.029 0.000 2.297 98 N HA 0.788 5.528 4.740 -0.000 0.000 0.173 98 N C -0.866 174.641 175.510 -0.006 0.000 1.566 98 N CA 0.022 53.061 53.050 -0.017 0.000 1.092 98 N CB 0.506 38.966 38.487 -0.046 0.000 1.459 98 N HN 0.383 nan 8.380 nan 0.000 0.310 99 S N -1.441 114.233 115.700 -0.043 0.000 2.243 99 S HA 0.169 4.639 4.470 -0.000 0.000 0.296 99 S C -1.503 173.003 174.600 -0.158 0.000 0.803 99 S CA -0.556 57.635 58.200 -0.014 0.000 0.898 99 S CB 0.255 63.478 63.200 0.039 0.000 1.230 99 S HN 0.563 nan 8.310 nan 0.000 0.420 100 E N 0.495 120.472 120.200 -0.371 0.000 2.630 100 E HA 0.106 4.456 4.350 -0.000 0.000 0.218 100 E C -0.484 175.935 176.600 -0.301 0.000 0.977 100 E CA -0.344 55.788 56.400 -0.447 0.000 1.038 100 E CB 0.583 29.810 29.700 -0.789 0.000 1.051 100 E HN 0.572 nan 8.360 nan 0.000 0.487 101 T N 2.267 116.742 114.554 -0.131 0.000 2.232 101 T HA -0.106 4.244 4.350 -0.000 0.000 0.177 101 T C -0.208 174.463 174.700 -0.049 0.000 1.115 101 T CA 0.939 63.032 62.100 -0.012 0.000 2.562 101 T CB -0.476 68.388 68.868 -0.006 0.000 0.912 101 T HN 0.137 nan 8.240 nan 0.000 0.370 102 I N 0.000 120.568 120.570 -0.003 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 102 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494