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 2z9h_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKLAVVTGQI VCTVRHHGLA HDKLLMVEMI DPQGNPDGQC AVAIDNIGAG DATA SEQUENCE TGEWVLLVSG XXXXXXXXXX XXXVDLCVIG IVDEVVSGGQ VIFHK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 0.906 121.289 120.400 -0.028 0.000 2.318 2 K HA 0.861 5.186 4.320 0.008 0.000 0.249 2 K C -1.444 175.115 176.600 -0.067 0.000 0.942 2 K CA -0.819 55.439 56.287 -0.048 0.000 0.808 2 K CB 2.150 34.614 32.500 -0.060 0.000 1.189 2 K HN 0.518 nan 8.250 nan 0.000 0.428 3 L N 1.536 122.701 121.223 -0.097 0.000 2.379 3 L HA 0.719 5.064 4.340 0.008 0.000 0.269 3 L C -0.161 176.536 176.870 -0.289 0.000 1.084 3 L CA -0.423 54.319 54.840 -0.163 0.000 0.802 3 L CB 1.466 43.432 42.059 -0.153 0.000 1.175 3 L HN 0.809 nan 8.230 nan 0.000 0.448 4 A N 1.688 124.271 122.820 -0.395 0.000 2.608 4 A HA 0.633 4.957 4.320 0.008 0.000 0.292 4 A C -1.700 175.524 177.584 -0.600 0.000 1.066 4 A CA -0.452 51.314 52.037 -0.452 0.000 0.676 4 A CB 1.773 20.622 19.000 -0.252 0.000 1.277 4 A HN 0.381 nan 8.150 nan 0.000 0.413 5 V N 1.456 121.023 119.914 -0.578 0.000 2.483 5 V HA 0.577 4.702 4.120 0.008 0.000 0.295 5 V C -0.405 175.578 176.094 -0.185 0.000 1.035 5 V CA -0.500 61.530 62.300 -0.450 0.000 0.896 5 V CB 1.634 33.190 31.823 -0.446 0.000 0.986 5 V HN 0.914 nan 8.190 nan 0.000 0.447 6 V N 6.901 126.771 119.914 -0.074 0.000 2.403 6 V HA 0.127 4.252 4.120 0.008 0.000 0.265 6 V C 1.613 177.696 176.094 -0.018 0.000 1.034 6 V CA 0.865 63.145 62.300 -0.033 0.000 1.036 6 V CB 0.411 32.238 31.823 0.006 0.000 1.032 6 V HN 1.106 nan 8.190 nan 0.000 0.478 7 T N 1.324 115.859 114.554 -0.032 0.000 3.067 7 T HA 0.417 4.772 4.350 0.008 0.000 0.257 7 T C 0.815 175.511 174.700 -0.007 0.000 1.105 7 T CA 0.582 62.671 62.100 -0.018 0.000 1.104 7 T CB 0.432 69.281 68.868 -0.031 0.000 0.925 7 T HN 1.000 nan 8.240 nan 0.000 0.498 8 G N -0.562 108.234 108.800 -0.008 0.000 2.428 8 G HA2 0.512 4.477 3.960 0.008 0.000 0.305 8 G HA3 0.512 4.477 3.960 0.008 0.000 0.305 8 G C -2.252 172.645 174.900 -0.004 0.000 1.260 8 G CA -0.894 44.204 45.100 -0.003 0.000 0.853 8 G HN 0.350 nan 8.290 nan 0.000 0.480 9 Q N -0.829 118.969 119.800 -0.004 0.000 2.347 9 Q HA 0.653 4.998 4.340 0.008 0.000 0.271 9 Q C -1.474 174.522 176.000 -0.006 0.000 1.064 9 Q CA -0.665 55.135 55.803 -0.004 0.000 0.800 9 Q CB 2.340 31.077 28.738 -0.002 0.000 1.304 9 Q HN 0.425 nan 8.270 nan 0.000 0.438 10 I N 2.775 123.341 120.570 -0.007 0.000 2.339 10 I HA 0.291 4.465 4.170 0.008 0.000 0.290 10 I C -0.721 175.392 176.117 -0.007 0.000 0.994 10 I CA -0.476 60.820 61.300 -0.007 0.000 1.191 10 I CB 1.660 39.656 38.000 -0.007 0.000 1.343 10 I HN 0.289 nan 8.210 nan 0.000 0.458 11 V N 5.483 125.393 119.914 -0.007 0.000 2.407 11 V HA 0.337 4.462 4.120 0.008 0.000 0.278 11 V C -0.417 175.672 176.094 -0.009 0.000 1.037 11 V CA -0.333 61.962 62.300 -0.009 0.000 0.900 11 V CB 1.197 33.015 31.823 -0.010 0.000 0.983 11 V HN 0.839 nan 8.190 nan 0.000 0.459 12 C N 3.728 123.021 119.300 -0.011 0.000 2.654 12 C HA 0.305 4.770 4.460 0.008 0.000 0.315 12 C C 1.624 176.603 174.990 -0.018 0.000 1.054 12 C CA -0.201 58.811 59.018 -0.010 0.000 1.419 12 C CB 0.464 28.202 27.740 -0.004 0.000 1.889 12 C HN 1.040 nan 8.230 nan 0.000 0.447 13 T N -0.900 113.642 114.554 -0.020 0.000 2.770 13 T HA -0.034 4.321 4.350 0.008 0.000 0.263 13 T C 0.718 175.398 174.700 -0.034 0.000 1.039 13 T CA 0.942 63.024 62.100 -0.030 0.000 1.142 13 T CB -0.218 68.634 68.868 -0.025 0.000 0.868 13 T HN 0.372 nan 8.240 nan 0.000 0.435 14 V N 3.219 123.121 119.914 -0.020 0.000 2.415 14 V HA 0.478 4.603 4.120 0.008 0.000 0.267 14 V C 0.273 176.363 176.094 -0.007 0.000 1.042 14 V CA -0.411 61.881 62.300 -0.014 0.000 1.000 14 V CB -0.304 31.518 31.823 -0.001 0.000 1.015 14 V HN 0.504 nan 8.190 nan 0.000 0.478 15 R N 2.979 123.470 120.500 -0.015 0.000 2.710 15 R HA 0.320 4.664 4.340 0.008 0.000 0.270 15 R C -0.819 175.500 176.300 0.032 0.000 1.021 15 R CA -0.838 55.267 56.100 0.007 0.000 0.889 15 R CB 1.681 31.967 30.300 -0.022 0.000 1.243 15 R HN 0.865 nan 8.270 nan 0.000 0.464 16 H N 1.931 120.994 119.070 -0.010 0.000 2.803 16 H HA -0.001 4.559 4.556 0.007 0.000 0.330 16 H C 0.350 175.697 175.328 0.031 0.000 1.057 16 H CA 0.854 56.916 56.048 0.024 0.000 1.458 16 H CB 0.848 30.628 29.762 0.031 0.000 1.470 16 H HN 0.712 nan 8.280 nan 0.000 0.560 17 H N 2.603 121.412 119.070 -0.436 0.000 2.457 17 H HA -0.124 4.436 4.556 0.007 0.000 0.297 17 H C 2.102 177.273 175.328 -0.262 0.000 1.092 17 H CA 1.622 57.499 56.048 -0.285 0.000 1.309 17 H CB 0.188 29.802 29.762 -0.246 0.000 1.382 17 H HN 0.892 nan 8.280 nan 0.000 0.535 18 G N -0.202 108.401 108.800 -0.328 0.000 2.422 18 G HA2 -0.200 3.765 3.960 0.008 0.000 0.218 18 G HA3 -0.200 3.765 3.960 0.008 0.000 0.218 18 G C 1.500 176.448 174.900 0.079 0.000 1.140 18 G CA 0.299 45.385 45.100 -0.024 0.000 0.775 18 G HN 0.390 nan 8.290 nan 0.000 0.545 19 L N 0.753 122.047 121.223 0.119 0.000 2.552 19 L HA 0.366 4.710 4.340 0.008 0.000 0.227 19 L C 1.844 178.753 176.870 0.065 0.000 1.146 19 L CA -0.154 54.746 54.840 0.099 0.000 0.858 19 L CB -0.389 41.738 42.059 0.113 0.000 0.969 19 L HN 0.252 nan 8.230 nan 0.000 0.451 20 A N -0.756 122.096 122.820 0.053 0.000 2.492 20 A HA -0.002 4.322 4.320 0.008 0.000 0.236 20 A C 0.497 178.222 177.584 0.234 0.000 1.078 20 A CA 0.295 52.398 52.037 0.109 0.000 0.773 20 A CB -0.213 18.868 19.000 0.134 0.000 1.023 20 A HN 0.694 nan 8.150 nan 0.000 0.504 21 H N -0.864 118.193 119.070 -0.022 0.000 2.791 21 H HA -0.152 4.409 4.556 0.007 0.000 0.302 21 H C -0.891 174.435 175.328 -0.003 0.000 1.198 21 H CA 0.993 57.036 56.048 -0.009 0.000 1.145 21 H CB -1.064 28.698 29.762 -0.001 0.000 1.385 21 H HN 0.738 nan 8.280 nan 0.000 0.409 22 D N 0.397 120.845 120.400 0.080 0.000 2.547 22 D HA 0.456 5.101 4.640 0.008 0.000 0.231 22 D C -0.023 176.289 176.300 0.020 0.000 1.099 22 D CA -0.620 53.409 54.000 0.048 0.000 0.901 22 D CB 1.944 42.773 40.800 0.047 0.000 1.478 22 D HN 0.097 nan 8.370 nan 0.000 0.471 23 K N 0.677 121.086 120.400 0.015 0.000 2.207 23 K HA 0.635 4.960 4.320 0.008 0.000 0.255 23 K C -1.014 175.589 176.600 0.005 0.000 0.941 23 K CA -0.601 55.689 56.287 0.005 0.000 0.825 23 K CB 1.116 33.618 32.500 0.004 0.000 1.119 23 K HN 0.279 nan 8.250 nan 0.000 0.430 24 L N 5.332 126.555 121.223 0.001 0.000 2.287 24 L HA 0.444 4.789 4.340 0.008 0.000 0.287 24 L C -0.791 176.076 176.870 -0.004 0.000 1.022 24 L CA -0.660 54.180 54.840 -0.001 0.000 0.814 24 L CB 0.976 43.035 42.059 -0.001 0.000 1.217 24 L HN 0.441 nan 8.230 nan 0.000 0.420 25 L N 3.666 124.884 121.223 -0.007 0.000 2.325 25 L HA 0.550 4.895 4.340 0.008 0.000 0.278 25 L C -0.169 176.691 176.870 -0.018 0.000 1.023 25 L CA -0.467 54.366 54.840 -0.011 0.000 0.811 25 L CB 2.113 44.165 42.059 -0.012 0.000 1.249 25 L HN 0.624 nan 8.230 nan 0.000 0.431 26 M N 4.539 124.127 119.600 -0.019 0.000 2.113 26 M HA 0.494 4.978 4.480 0.008 0.000 0.352 26 M C -0.899 175.378 176.300 -0.038 0.000 1.170 26 M CA -0.630 54.655 55.300 -0.026 0.000 1.053 26 M CB 0.995 33.582 32.600 -0.021 0.000 1.601 26 M HN 0.451 nan 8.290 nan 0.000 0.459 27 V N 1.946 121.829 119.914 -0.052 0.000 2.823 27 V HA 0.699 4.824 4.120 0.008 0.000 0.312 27 V C -1.202 174.835 176.094 -0.094 0.000 1.072 27 V CA -0.775 61.477 62.300 -0.079 0.000 0.937 27 V CB 1.948 33.719 31.823 -0.087 0.000 1.013 27 V HN 0.928 nan 8.190 nan 0.000 0.430 28 E N 3.631 123.752 120.200 -0.131 0.000 2.187 28 E HA 0.526 4.880 4.350 0.008 0.000 0.268 28 E C -0.686 175.792 176.600 -0.203 0.000 0.896 28 E CA -1.024 55.292 56.400 -0.139 0.000 0.766 28 E CB 1.621 31.248 29.700 -0.122 0.000 1.142 28 E HN 0.775 nan 8.360 nan 0.000 0.408 29 M N 3.210 122.707 119.600 -0.172 0.000 2.240 29 M HA 0.249 4.734 4.480 0.008 0.000 0.333 29 M C -0.062 176.091 176.300 -0.244 0.000 1.110 29 M CA -0.261 54.921 55.300 -0.197 0.000 1.173 29 M CB 0.239 32.760 32.600 -0.132 0.000 1.458 29 M HN 0.487 nan 8.290 nan 0.000 0.458 30 I N 2.388 122.777 120.570 -0.302 0.000 2.378 30 I HA 0.175 4.350 4.170 0.008 0.000 0.291 30 I C -0.023 175.992 176.117 -0.169 0.000 0.992 30 I CA -0.870 60.233 61.300 -0.327 0.000 1.154 30 I CB 1.367 38.988 38.000 -0.631 0.000 1.315 30 I HN 0.621 nan 8.210 nan 0.000 0.448 31 D N 7.601 127.942 120.400 -0.099 0.000 2.377 31 D HA 0.228 4.873 4.640 0.008 0.000 0.245 31 D C -2.082 174.213 176.300 -0.008 0.000 1.196 31 D CA -1.732 52.241 54.000 -0.045 0.000 0.962 31 D CB 0.283 41.067 40.800 -0.027 0.000 1.127 31 D HN 0.159 nan 8.370 nan 0.000 0.471 32 P HA -0.184 nan 4.420 nan 0.000 0.218 32 P C 0.718 178.050 177.300 0.053 0.000 1.146 32 P CA 1.598 64.715 63.100 0.028 0.000 0.820 32 P CB 0.019 31.731 31.700 0.020 0.000 0.778 33 Q N -2.078 117.754 119.800 0.054 0.000 2.320 33 Q HA 0.260 4.604 4.340 0.008 0.000 0.201 33 Q C 1.118 177.189 176.000 0.119 0.000 0.910 33 Q CA 0.498 56.345 55.803 0.073 0.000 0.946 33 Q CB -0.058 28.713 28.738 0.054 0.000 1.062 33 Q HN 0.219 nan 8.270 nan 0.000 0.503 34 G N 1.551 110.441 108.800 0.150 0.000 2.143 34 G HA2 -0.268 3.697 3.960 0.008 0.000 0.249 34 G HA3 -0.268 3.697 3.960 0.008 0.000 0.249 34 G C -0.368 174.685 174.900 0.255 0.000 0.981 34 G CA 0.006 45.287 45.100 0.301 0.000 0.665 34 G HN 0.432 nan 8.290 nan 0.000 0.528 35 N N 1.360 120.121 118.700 0.102 0.000 2.430 35 N HA 0.534 5.279 4.740 0.008 0.000 0.292 35 N C -2.865 172.623 175.510 -0.037 0.000 1.051 35 N CA -1.906 51.180 53.050 0.060 0.000 0.917 35 N CB 1.602 40.118 38.487 0.048 0.000 1.164 35 N HN -0.035 nan 8.380 nan 0.000 0.484 36 P HA -0.043 nan 4.420 nan 0.000 0.261 36 P C -0.489 176.767 177.300 -0.073 0.000 1.183 36 P CA 0.269 63.302 63.100 -0.112 0.000 0.761 36 P CB 0.347 31.999 31.700 -0.080 0.000 0.785 37 D N 2.679 123.026 120.400 -0.089 0.000 2.615 37 D HA 0.143 4.788 4.640 0.008 0.000 0.236 37 D C 1.340 177.608 176.300 -0.052 0.000 1.233 37 D CA -0.261 53.702 54.000 -0.061 0.000 0.829 37 D CB -0.515 40.246 40.800 -0.065 0.000 1.024 37 D HN 0.508 nan 8.370 nan 0.000 0.490 38 G N 1.730 110.500 108.800 -0.050 0.000 4.754 38 G HA2 -0.417 3.548 3.960 0.008 0.000 0.222 38 G HA3 -0.417 3.548 3.960 0.008 0.000 0.222 38 G C 0.358 175.231 174.900 -0.045 0.000 1.377 38 G CA 0.317 45.393 45.100 -0.040 0.000 0.942 38 G HN 0.685 nan 8.290 nan 0.000 0.671 39 Q N 1.432 121.204 119.800 -0.047 0.000 2.317 39 Q HA 0.368 4.713 4.340 0.008 0.000 0.286 39 Q C 0.541 176.507 176.000 -0.056 0.000 1.198 39 Q CA 0.162 55.937 55.803 -0.046 0.000 0.973 39 Q CB -0.040 28.672 28.738 -0.044 0.000 1.207 39 Q HN 0.591 nan 8.270 nan 0.000 0.416 40 C N 2.907 122.177 119.300 -0.049 0.000 2.500 40 C HA 0.862 5.327 4.460 0.008 0.000 0.367 40 C C 0.298 175.259 174.990 -0.047 0.000 1.283 40 C CA 0.447 59.434 59.018 -0.052 0.000 2.456 40 C CB 0.542 28.256 27.740 -0.042 0.000 2.457 40 C HN 1.032 nan 8.230 nan 0.000 0.632 41 A N 2.186 124.978 122.820 -0.048 0.000 2.557 41 A HA 0.711 5.036 4.320 0.008 0.000 0.292 41 A C -1.640 175.922 177.584 -0.037 0.000 1.139 41 A CA -0.333 51.679 52.037 -0.041 0.000 0.665 41 A CB 0.760 19.732 19.000 -0.046 0.000 1.285 41 A HN 0.802 nan 8.150 nan 0.000 0.433 42 V N 0.493 120.389 119.914 -0.030 0.000 2.459 42 V HA 0.729 4.854 4.120 0.008 0.000 0.295 42 V C 0.293 176.372 176.094 -0.024 0.000 1.029 42 V CA 0.189 62.475 62.300 -0.024 0.000 0.874 42 V CB 1.214 33.026 31.823 -0.018 0.000 0.985 42 V HN 1.563 nan 8.190 nan 0.000 0.438 43 A N 5.714 128.520 122.820 -0.022 0.000 2.386 43 A HA 0.835 5.160 4.320 0.008 0.000 0.311 43 A C -0.612 176.967 177.584 -0.010 0.000 1.068 43 A CA -0.690 51.335 52.037 -0.019 0.000 0.743 43 A CB 1.009 19.994 19.000 -0.026 0.000 1.258 43 A HN 0.735 nan 8.150 nan 0.000 0.429 44 I N 1.305 121.873 120.570 -0.004 0.000 2.638 44 I HA 0.256 4.431 4.170 0.008 0.000 0.286 44 I C -0.462 175.658 176.117 0.005 0.000 1.088 44 I CA 0.147 61.449 61.300 0.004 0.000 1.397 44 I CB 1.147 39.153 38.000 0.010 0.000 1.414 44 I HN 0.678 nan 8.210 nan 0.000 0.566 45 D N 4.866 125.272 120.400 0.010 0.000 2.479 45 D HA 0.122 4.767 4.640 0.008 0.000 0.246 45 D C -0.044 176.267 176.300 0.019 0.000 1.336 45 D CA -0.571 53.436 54.000 0.012 0.000 0.967 45 D CB 0.812 41.617 40.800 0.009 0.000 1.275 45 D HN 0.557 nan 8.370 nan 0.000 0.577 46 N N 4.534 123.248 118.700 0.022 0.000 2.205 46 N HA -0.002 4.742 4.740 0.008 0.000 0.201 46 N C 0.625 176.152 175.510 0.027 0.000 1.128 46 N CA -0.161 52.906 53.050 0.029 0.000 0.867 46 N CB 0.417 38.923 38.487 0.033 0.000 0.996 46 N HN 0.313 nan 8.380 nan 0.000 0.503 47 I N 0.726 121.310 120.570 0.023 0.000 2.385 47 I HA 0.180 4.355 4.170 0.008 0.000 0.244 47 I C 1.016 177.147 176.117 0.024 0.000 1.089 47 I CA 1.571 62.885 61.300 0.024 0.000 1.410 47 I CB -1.112 36.902 38.000 0.024 0.000 1.117 47 I HN 0.355 nan 8.210 nan 0.000 0.429 48 G N 1.706 110.520 108.800 0.023 0.000 2.867 48 G HA2 0.142 4.107 3.960 0.008 0.000 0.182 48 G HA3 0.142 4.107 3.960 0.008 0.000 0.182 48 G C -0.201 174.715 174.900 0.026 0.000 1.029 48 G CA -0.203 44.910 45.100 0.021 0.000 1.093 48 G HN 0.571 nan 8.290 nan 0.000 0.585 49 A N 0.397 123.234 122.820 0.027 0.000 2.290 49 A HA 0.950 5.275 4.320 0.008 0.000 0.310 49 A C 0.957 178.562 177.584 0.033 0.000 1.202 49 A CA 0.364 52.423 52.037 0.037 0.000 0.837 49 A CB 1.167 20.190 19.000 0.038 0.000 1.139 49 A HN 1.835 nan 8.150 nan 0.000 0.509 50 G N 0.662 109.487 108.800 0.042 0.000 2.522 50 G HA2 0.507 4.472 3.960 0.008 0.000 0.304 50 G HA3 0.507 4.472 3.960 0.008 0.000 0.304 50 G C 0.384 175.312 174.900 0.047 0.000 1.210 50 G CA 0.213 45.337 45.100 0.039 0.000 0.960 50 G HN 1.145 nan 8.290 nan 0.000 0.497 51 T N -2.274 112.304 114.554 0.040 0.000 2.940 51 T HA 0.407 4.762 4.350 0.008 0.000 0.309 51 T C 1.507 176.250 174.700 0.072 0.000 1.056 51 T CA 0.826 62.952 62.100 0.044 0.000 1.137 51 T CB 1.079 69.967 68.868 0.032 0.000 0.976 51 T HN 2.201 nan 8.240 nan 0.000 0.547 52 G N 1.887 110.743 108.800 0.092 0.000 2.336 52 G HA2 -0.238 3.727 3.960 0.008 0.000 0.233 52 G HA3 -0.238 3.727 3.960 0.008 0.000 0.233 52 G C -0.025 175.022 174.900 0.244 0.000 1.053 52 G CA 0.091 45.282 45.100 0.151 0.000 0.625 52 G HN 0.928 nan 8.290 nan 0.000 0.511 53 E N 0.028 120.349 120.200 0.202 0.000 2.398 53 E HA 0.295 4.650 4.350 0.008 0.000 0.263 53 E C -0.255 176.532 176.600 0.312 0.000 1.046 53 E CA -0.263 56.292 56.400 0.258 0.000 0.908 53 E CB 0.498 30.296 29.700 0.163 0.000 0.963 53 E HN 0.329 nan 8.360 nan 0.000 0.431 54 W N 1.934 123.203 121.300 -0.052 0.000 2.381 54 W HA 0.331 4.992 4.660 0.001 0.000 0.329 54 W C -0.200 176.256 176.519 -0.105 0.000 1.157 54 W CA -0.515 56.697 57.345 -0.221 0.000 1.240 54 W CB 0.820 29.893 29.460 -0.646 0.000 1.199 54 W HN 0.209 nan 8.180 nan 0.000 0.579 55 V N 1.621 121.565 119.914 0.051 0.000 3.007 55 V HA 0.670 4.795 4.120 0.008 0.000 0.311 55 V C -1.376 174.716 176.094 -0.004 0.000 1.120 55 V CA -1.467 60.851 62.300 0.029 0.000 0.980 55 V CB 1.598 33.419 31.823 -0.002 0.000 1.033 55 V HN 0.330 nan 8.190 nan 0.000 0.429 56 L N 3.268 124.499 121.223 0.015 0.000 2.289 56 L HA 0.713 5.058 4.340 0.008 0.000 0.285 56 L C -0.755 176.108 176.870 -0.012 0.000 1.049 56 L CA -0.181 54.660 54.840 0.003 0.000 0.804 56 L CB 0.957 43.030 42.059 0.023 0.000 1.195 56 L HN 0.742 nan 8.230 nan 0.000 0.428 57 L N 5.806 127.014 121.223 -0.025 0.000 2.356 57 L HA 0.540 4.885 4.340 0.008 0.000 0.277 57 L C -0.525 176.333 176.870 -0.020 0.000 0.996 57 L CA -0.826 53.998 54.840 -0.027 0.000 0.822 57 L CB 1.957 43.990 42.059 -0.045 0.000 1.256 57 L HN 0.365 nan 8.230 nan 0.000 0.413 58 V N 2.182 122.088 119.914 -0.013 0.000 2.644 58 V HA 0.370 4.495 4.120 0.008 0.000 0.295 58 V C 0.217 176.303 176.094 -0.013 0.000 1.053 58 V CA -0.037 62.257 62.300 -0.010 0.000 0.987 58 V CB 2.099 33.919 31.823 -0.004 0.000 1.006 58 V HN 0.818 nan 8.190 nan 0.000 0.472 59 S N 4.427 120.120 115.700 -0.012 0.000 2.512 59 S HA 0.796 5.271 4.470 0.008 0.000 0.291 59 S C 0.122 174.717 174.600 -0.010 0.000 1.151 59 S CA 0.173 58.365 58.200 -0.013 0.000 1.120 59 S CB 0.548 63.739 63.200 -0.016 0.000 1.029 59 S HN 1.338 nan 8.310 nan 0.000 0.485 75 D N -0.597 119.798 120.400 -0.008 0.000 2.797 75 D HA 0.346 4.991 4.640 0.008 0.000 0.151 75 D C -0.438 175.855 176.300 -0.012 0.000 1.472 75 D CA 0.305 54.298 54.000 -0.011 0.000 1.553 75 D CB 0.288 41.080 40.800 -0.014 0.000 1.590 75 D HN 0.289 nan 8.370 nan 0.000 0.217 76 L N 1.706 122.920 121.223 -0.015 0.000 2.290 76 L HA 0.398 4.743 4.340 0.008 0.000 0.284 76 L C -0.609 176.253 176.870 -0.013 0.000 1.078 76 L CA -0.403 54.427 54.840 -0.018 0.000 0.815 76 L CB 0.926 42.969 42.059 -0.026 0.000 1.162 76 L HN 0.378 nan 8.230 nan 0.000 0.435 77 C N 2.800 122.094 119.300 -0.011 0.000 2.535 77 C HA 0.535 5.000 4.460 0.008 0.000 0.319 77 C C 0.103 175.090 174.990 -0.005 0.000 1.171 77 C CA -1.339 57.676 59.018 -0.005 0.000 1.394 77 C CB 1.432 29.172 27.740 0.001 0.000 1.990 77 C HN 0.470 nan 8.230 nan 0.000 0.466 78 V N 4.231 124.144 119.914 -0.003 0.000 2.521 78 V HA 0.109 4.234 4.120 0.008 0.000 0.286 78 V C 0.953 177.051 176.094 0.008 0.000 1.034 78 V CA 0.560 62.861 62.300 0.001 0.000 1.045 78 V CB 0.439 32.266 31.823 0.005 0.000 0.974 78 V HN 0.895 nan 8.190 nan 0.000 0.480 79 I N 1.766 122.341 120.570 0.009 0.000 4.009 79 I HA 0.767 4.941 4.170 0.008 0.000 0.331 79 I C 0.564 176.692 176.117 0.019 0.000 1.462 79 I CA -0.040 61.268 61.300 0.013 0.000 1.117 79 I CB 0.562 38.568 38.000 0.009 0.000 1.091 79 I HN 0.655 nan 8.210 nan 0.000 0.410 80 G N 1.390 110.205 108.800 0.024 0.000 2.361 80 G HA2 0.415 4.380 3.960 0.008 0.000 0.299 80 G HA3 0.415 4.380 3.960 0.008 0.000 0.299 80 G C -1.615 173.313 174.900 0.046 0.000 1.544 80 G CA -0.793 44.327 45.100 0.033 0.000 0.860 80 G HN 0.111 nan 8.290 nan 0.000 0.610 81 I N 0.742 121.346 120.570 0.056 0.000 2.377 81 I HA 0.402 4.577 4.170 0.008 0.000 0.293 81 I C 0.167 176.346 176.117 0.104 0.000 0.987 81 I CA -1.155 60.195 61.300 0.083 0.000 1.185 81 I CB 1.997 40.043 38.000 0.076 0.000 1.341 81 I HN 0.202 nan 8.210 nan 0.000 0.455 82 V N 6.018 126.031 119.914 0.165 0.000 2.408 82 V HA 0.074 4.198 4.120 0.008 0.000 0.267 82 V C 0.618 176.848 176.094 0.227 0.000 1.047 82 V CA -0.177 62.243 62.300 0.199 0.000 0.937 82 V CB 0.936 32.917 31.823 0.263 0.000 0.999 82 V HN 0.726 nan 8.190 nan 0.000 0.472 83 D N 3.451 123.889 120.400 0.063 0.000 2.183 83 D HA 0.029 4.674 4.640 0.008 0.000 0.205 83 D C 0.710 176.796 176.300 -0.357 0.000 0.962 83 D CA 0.920 54.846 54.000 -0.124 0.000 0.849 83 D CB 0.676 41.388 40.800 -0.148 0.000 0.978 83 D HN 0.900 nan 8.370 nan 0.000 0.488 84 E N -1.165 118.935 120.200 -0.167 0.000 2.396 84 E HA 0.484 4.839 4.350 0.008 0.000 0.280 84 E C -1.593 175.037 176.600 0.050 0.000 1.065 84 E CA -0.856 55.427 56.400 -0.194 0.000 0.831 84 E CB 1.816 31.289 29.700 -0.379 0.000 1.272 84 E HN -0.259 nan 8.360 nan 0.000 0.443 85 V N 1.084 121.055 119.914 0.095 0.000 2.623 85 V HA 0.441 4.566 4.120 0.008 0.000 0.304 85 V C -0.819 175.330 176.094 0.091 0.000 1.054 85 V CA -0.764 61.611 62.300 0.126 0.000 0.882 85 V CB 1.755 33.702 31.823 0.207 0.000 1.002 85 V HN 0.601 nan 8.190 nan 0.000 0.424 86 V N 3.099 123.057 119.914 0.073 0.000 2.555 86 V HA 0.650 4.775 4.120 0.008 0.000 0.302 86 V C 0.322 176.453 176.094 0.060 0.000 1.038 86 V CA -0.015 62.321 62.300 0.059 0.000 0.887 86 V CB 1.765 33.614 31.823 0.044 0.000 0.991 86 V HN 0.915 nan 8.190 nan 0.000 0.434 87 S N 3.022 118.757 115.700 0.057 0.000 3.884 87 S HA 0.498 4.973 4.470 0.008 0.000 0.212 87 S C 1.122 175.745 174.600 0.038 0.000 1.037 87 S CA 0.295 58.526 58.200 0.052 0.000 1.611 87 S CB 0.649 63.884 63.200 0.059 0.000 0.898 87 S HN 1.107 nan 8.310 nan 0.000 0.672 88 G N -0.037 108.784 108.800 0.034 0.000 2.764 88 G HA2 0.416 4.381 3.960 0.008 0.000 0.278 88 G HA3 0.416 4.381 3.960 0.008 0.000 0.278 88 G C 1.022 175.936 174.900 0.023 0.000 0.686 88 G CA 0.396 45.512 45.100 0.026 0.000 2.105 88 G HN 1.484 nan 8.290 nan 0.000 0.562 89 G N 0.687 109.501 108.800 0.023 0.000 2.284 89 G HA2 -0.275 3.690 3.960 0.008 0.000 0.247 89 G HA3 -0.275 3.690 3.960 0.008 0.000 0.247 89 G C 0.406 175.317 174.900 0.019 0.000 1.012 89 G CA 0.538 45.649 45.100 0.019 0.000 0.618 89 G HN 0.752 nan 8.290 nan 0.000 0.521 90 Q N -0.149 119.666 119.800 0.025 0.000 2.312 90 Q HA 0.617 4.962 4.340 0.008 0.000 0.263 90 Q C -0.118 175.902 176.000 0.033 0.000 0.995 90 Q CA -0.787 55.031 55.803 0.024 0.000 0.853 90 Q CB 2.857 31.610 28.738 0.024 0.000 1.300 90 Q HN 0.164 nan 8.270 nan 0.000 0.448 91 V N 4.777 124.707 119.914 0.026 0.000 2.439 91 V HA 0.033 4.158 4.120 0.008 0.000 0.271 91 V C 1.012 177.129 176.094 0.038 0.000 1.040 91 V CA 0.389 62.709 62.300 0.033 0.000 1.002 91 V CB 0.084 31.920 31.823 0.021 0.000 1.000 91 V HN 0.780 nan 8.190 nan 0.000 0.477 92 I N 1.957 122.567 120.570 0.067 0.000 3.968 92 I HA 0.482 4.656 4.170 0.008 0.000 0.328 92 I C 0.149 176.329 176.117 0.105 0.000 1.290 92 I CA 0.456 61.814 61.300 0.097 0.000 1.163 92 I CB 0.297 38.380 38.000 0.139 0.000 1.024 92 I HN 0.469 nan 8.210 nan 0.000 0.413 93 F N 1.795 121.639 119.950 -0.177 0.000 2.635 93 F HA 0.557 5.087 4.527 0.006 0.000 0.314 93 F C -1.655 173.988 175.800 -0.261 0.000 1.119 93 F CA -0.638 57.117 58.000 -0.407 0.000 1.000 93 F CB 1.332 39.731 39.000 -1.002 0.000 1.278 93 F HN -0.052 nan 8.300 nan 0.000 0.446 94 H N 4.277 122.594 119.070 -1.254 0.000 2.954 94 H HA 0.326 4.888 4.556 0.011 0.000 0.361 94 H C -0.812 173.834 175.328 -1.136 0.000 1.122 94 H CA -0.701 54.750 56.048 -0.994 0.000 1.217 94 H CB 2.299 31.783 29.762 -0.462 0.000 1.776 94 H HN 0.786 nan 8.280 nan 0.000 0.533 95 K N 0.000 119.878 120.400 -0.870 0.000 2.780 95 K HA 0.000 4.325 4.320 0.008 0.000 0.191 95 K CA 0.000 56.017 56.287 -0.451 0.000 0.838 95 K CB 0.000 32.348 32.500 -0.253 0.000 1.064 95 K HN 0.000 nan 8.250 nan 0.000 0.543