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 2hxk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DXQDVASEXE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 V N 3.830 123.674 119.914 -0.117 0.000 2.384 2 V HA 0.405 4.531 4.120 0.010 0.000 0.287 2 V C -0.062 176.044 176.094 0.022 0.000 1.020 2 V CA -0.858 61.452 62.300 0.017 0.000 0.850 2 V CB 1.865 33.751 31.823 0.104 0.000 0.987 2 V HN 0.185 nan 8.190 nan 0.000 0.436 3 K N 3.674 124.115 120.400 0.068 0.000 2.276 3 K HA 0.406 4.732 4.320 0.010 0.000 0.283 3 K C -0.350 176.278 176.600 0.046 0.000 1.044 3 K CA -0.436 55.874 56.287 0.038 0.000 0.944 3 K CB 1.172 33.691 32.500 0.031 0.000 1.012 3 K HN 0.594 nan 8.250 nan 0.000 0.472 4 Q N 3.289 123.102 119.800 0.022 0.000 2.278 4 Q HA 0.213 4.559 4.340 0.010 0.000 0.257 4 Q C -0.801 175.203 176.000 0.008 0.000 0.928 4 Q CA -0.425 55.387 55.803 0.014 0.000 0.932 4 Q CB 0.712 29.455 28.738 0.007 0.000 1.221 4 Q HN 0.430 nan 8.270 nan 0.000 0.434 5 I N 4.205 124.777 120.570 0.004 0.000 2.342 5 I HA 0.175 4.351 4.170 0.010 0.000 0.291 5 I C 0.240 176.361 176.117 0.005 0.000 1.010 5 I CA 0.066 61.377 61.300 0.020 0.000 1.308 5 I CB 1.381 39.420 38.000 0.064 0.000 1.400 5 I HN 0.794 nan 8.210 nan 0.000 0.488 6 E N 3.948 124.155 120.200 0.013 0.000 2.812 6 E HA 0.170 4.526 4.350 0.010 0.000 0.211 6 E C -0.294 176.312 176.600 0.011 0.000 0.986 6 E CA -0.020 56.383 56.400 0.006 0.000 1.119 6 E CB 0.828 30.529 29.700 0.003 0.000 1.046 6 E HN 0.700 nan 8.360 nan 0.000 0.474 7 S N -1.336 114.378 115.700 0.024 0.000 2.611 7 S HA 0.295 4.771 4.470 0.010 0.000 0.268 7 S C 0.568 175.199 174.600 0.052 0.000 1.156 7 S CA -0.792 57.423 58.200 0.025 0.000 0.817 7 S CB 2.245 65.458 63.200 0.022 0.000 1.122 7 S HN -0.069 nan 8.310 nan 0.000 0.466 8 K N 0.375 120.800 120.400 0.041 0.000 2.148 8 K HA -0.068 4.258 4.320 0.010 0.000 0.204 8 K C 1.490 178.156 176.600 0.110 0.000 1.050 8 K CA 2.040 58.372 56.287 0.075 0.000 0.942 8 K CB -0.962 31.559 32.500 0.035 0.000 0.724 8 K HN 0.716 nan 8.250 nan 0.000 0.446 9 T N 1.198 115.789 114.554 0.061 0.000 2.684 9 T HA -0.135 4.221 4.350 0.010 0.000 0.267 9 T C 1.941 176.664 174.700 0.040 0.000 1.036 9 T CA 1.596 63.722 62.100 0.043 0.000 1.148 9 T CB -0.333 68.549 68.868 0.023 0.000 0.863 9 T HN 0.427 nan 8.240 nan 0.000 0.436 10 A N 0.967 123.813 122.820 0.045 0.000 1.908 10 A HA -0.063 4.263 4.320 0.010 0.000 0.218 10 A C 2.017 179.618 177.584 0.029 0.000 1.181 10 A CA 1.465 53.519 52.037 0.028 0.000 0.627 10 A CB -1.007 18.010 19.000 0.029 0.000 0.818 10 A HN 0.466 nan 8.150 nan 0.000 0.445 11 F N 0.677 120.583 119.950 -0.074 0.000 2.069 11 F HA -0.235 4.295 4.527 0.006 0.000 0.298 11 F C 2.561 178.285 175.800 -0.127 0.000 1.113 11 F CA 2.377 60.310 58.000 -0.113 0.000 1.214 11 F CB -0.542 38.397 39.000 -0.102 0.000 0.978 11 F HN 0.325 nan 8.300 nan 0.000 0.474 12 Q N -0.315 119.468 119.800 -0.028 0.000 2.084 12 Q HA -0.232 4.113 4.340 0.010 0.000 0.202 12 Q C 2.314 178.216 176.000 -0.163 0.000 0.978 12 Q CA 1.627 57.360 55.803 -0.117 0.000 0.844 12 Q CB -0.479 28.267 28.738 0.013 0.000 0.898 12 Q HN 0.460 nan 8.270 nan 0.000 0.426 13 E N 0.773 120.911 120.200 -0.103 0.000 2.058 13 E HA -0.227 4.129 4.350 0.010 0.000 0.194 13 E C 1.927 178.443 176.600 -0.139 0.000 0.997 13 E CA 1.358 57.702 56.400 -0.094 0.000 0.801 13 E CB -0.076 29.590 29.700 -0.057 0.000 0.746 13 E HN 0.322 nan 8.360 nan 0.000 0.450 14 A N 1.409 124.117 122.820 -0.187 0.000 1.908 14 A HA -0.170 4.156 4.320 0.010 0.000 0.218 14 A C 2.474 179.901 177.584 -0.261 0.000 1.181 14 A CA 1.473 53.384 52.037 -0.210 0.000 0.627 14 A CB -0.796 18.067 19.000 -0.229 0.000 0.818 14 A HN 0.322 nan 8.150 nan 0.000 0.445 15 L N -0.653 120.332 121.223 -0.396 0.000 2.131 15 L HA -0.200 4.146 4.340 0.010 0.000 0.210 15 L C 2.396 179.151 176.870 -0.191 0.000 1.092 15 L CA 1.770 56.393 54.840 -0.361 0.000 0.759 15 L CB -0.609 41.145 42.059 -0.509 0.000 0.903 15 L HN 0.516 nan 8.230 nan 0.000 0.435 16 D N 0.299 120.605 120.400 -0.158 0.000 2.091 16 D HA -0.142 4.504 4.640 0.010 0.000 0.199 16 D C 2.135 178.391 176.300 -0.073 0.000 0.980 16 D CA 1.339 55.285 54.000 -0.091 0.000 0.831 16 D CB 0.119 40.875 40.800 -0.075 0.000 0.987 16 D HN 0.167 nan 8.370 nan 0.000 0.460 17 A N 0.208 122.980 122.820 -0.080 0.000 2.125 17 A HA 0.143 4.469 4.320 0.010 0.000 0.219 17 A C 2.240 179.791 177.584 -0.054 0.000 1.156 17 A CA 1.630 53.632 52.037 -0.059 0.000 0.671 17 A CB -0.813 18.152 19.000 -0.058 0.000 0.794 17 A HN 0.335 nan 8.150 nan 0.000 0.459 18 A N -1.136 121.643 122.820 -0.069 0.000 2.121 18 A HA 0.358 4.684 4.320 0.010 0.000 0.218 18 A C 2.061 179.626 177.584 -0.032 0.000 1.154 18 A CA 1.549 53.554 52.037 -0.054 0.000 0.679 18 A CB -1.158 17.799 19.000 -0.070 0.000 0.795 18 A HN 1.867 nan 8.150 nan 0.000 0.458 19 G N -0.119 108.663 108.800 -0.030 0.000 2.622 19 G HA2 -0.382 3.584 3.960 0.010 0.000 0.307 19 G HA3 -0.382 3.584 3.960 0.010 0.000 0.307 19 G C 0.396 175.291 174.900 -0.007 0.000 1.226 19 G CA 0.601 45.692 45.100 -0.016 0.000 0.997 19 G HN 0.364 nan 8.290 nan 0.000 0.551 20 D N 1.897 122.296 120.400 -0.000 0.000 2.339 20 D HA 0.151 4.797 4.640 0.010 0.000 0.217 20 D C 1.081 177.386 176.300 0.009 0.000 1.050 20 D CA 0.371 54.375 54.000 0.008 0.000 0.856 20 D CB 0.142 40.947 40.800 0.008 0.000 0.922 20 D HN 0.447 nan 8.370 nan 0.000 0.518 21 K N 0.855 121.257 120.400 0.003 0.000 2.382 21 K HA 0.109 4.434 4.320 0.010 0.000 0.275 21 K C 0.206 176.807 176.600 0.002 0.000 1.009 21 K CA -0.722 55.565 56.287 0.001 0.000 0.970 21 K CB 1.216 33.712 32.500 -0.007 0.000 0.934 21 K HN -0.042 nan 8.250 nan 0.000 0.479 22 L N 3.086 124.308 121.223 -0.002 0.000 2.453 22 L HA 0.033 4.379 4.340 0.010 0.000 0.272 22 L C -0.855 175.990 176.870 -0.042 0.000 1.182 22 L CA 0.289 55.132 54.840 0.005 0.000 0.858 22 L CB 0.769 42.825 42.059 -0.005 0.000 1.120 22 L HN 0.265 nan 8.230 nan 0.000 0.474 23 V N 5.949 125.874 119.914 0.018 0.000 2.448 23 V HA 0.471 4.596 4.120 0.010 0.000 0.295 23 V C -0.408 175.689 176.094 0.005 0.000 1.025 23 V CA -0.715 61.568 62.300 -0.029 0.000 0.859 23 V CB 1.766 33.592 31.823 0.006 0.000 0.988 23 V HN 0.538 nan 8.190 nan 0.000 0.431 24 V N 5.503 125.298 119.914 -0.197 0.000 2.417 24 V HA 0.530 4.656 4.120 0.010 0.000 0.291 24 V C -0.309 175.796 176.094 0.017 0.000 1.024 24 V CA -0.567 61.590 62.300 -0.239 0.000 0.861 24 V CB 1.888 33.486 31.823 -0.375 0.000 0.985 24 V HN 0.609 nan 8.190 nan 0.000 0.436 25 V N 3.425 123.343 119.914 0.005 0.000 2.444 25 V HA 0.403 4.529 4.120 0.010 0.000 0.294 25 V C -0.522 175.452 176.094 -0.200 0.000 1.022 25 V CA -0.564 61.725 62.300 -0.019 0.000 0.850 25 V CB 1.885 33.720 31.823 0.020 0.000 0.992 25 V HN 0.887 nan 8.190 nan 0.000 0.426 26 D N 4.235 124.403 120.400 -0.386 0.000 2.347 26 D HA 0.321 4.967 4.640 0.010 0.000 0.235 26 D C -0.799 175.104 176.300 -0.661 0.000 1.149 26 D CA -0.257 53.291 54.000 -0.753 0.000 0.850 26 D CB 0.593 40.699 40.800 -1.156 0.000 1.061 26 D HN 0.268 nan 8.370 nan 0.000 0.487 27 F N 2.409 122.047 119.950 -0.519 0.000 2.404 27 F HA 0.334 4.866 4.527 0.008 0.000 0.358 27 F C 0.975 176.520 175.800 -0.425 0.000 1.120 27 F CA -0.077 57.699 58.000 -0.373 0.000 1.144 27 F CB 1.166 39.983 39.000 -0.304 0.000 1.133 27 F HN 0.112 nan 8.300 nan 0.000 0.495 28 S N 1.333 116.906 115.700 -0.212 0.000 2.794 28 S HA 0.955 5.431 4.470 0.010 0.000 0.299 28 S C -1.101 173.332 174.600 -0.279 0.000 1.179 28 S CA -0.760 57.267 58.200 -0.288 0.000 0.838 28 S CB 2.043 65.061 63.200 -0.302 0.000 1.206 28 S HN 0.693 nan 8.310 nan 0.000 0.523 29 A N 0.222 122.797 122.820 -0.408 0.000 2.612 29 A HA 0.640 4.966 4.320 0.010 0.000 0.293 29 A C 0.546 177.849 177.584 -0.468 0.000 1.075 29 A CA 0.018 51.766 52.037 -0.481 0.000 0.680 29 A CB 0.499 18.972 19.000 -0.878 0.000 1.279 29 A HN 0.879 nan 8.150 nan 0.000 0.411 30 T N -2.008 112.385 114.554 -0.269 0.000 2.985 30 T HA -0.072 4.283 4.350 0.010 0.000 0.266 30 T C 1.302 175.975 174.700 -0.046 0.000 1.076 30 T CA 1.582 63.614 62.100 -0.113 0.000 1.135 30 T CB -0.370 68.495 68.868 -0.005 0.000 0.890 30 T HN 1.036 nan 8.240 nan 0.000 0.480 31 W N 0.776 122.072 121.300 -0.007 0.000 3.077 31 W HA 0.405 5.070 4.660 0.009 0.000 0.245 31 W C 0.163 176.680 176.519 -0.004 0.000 1.316 31 W CA -1.107 56.235 57.345 -0.005 0.000 1.537 31 W CB -1.076 28.381 29.460 -0.007 0.000 1.131 31 W HN 0.242 nan 8.180 nan 0.000 0.695 32 C N 3.444 122.532 119.300 -0.353 0.000 2.203 32 C HA 0.594 5.060 4.460 0.010 0.000 0.325 32 C C 2.040 176.940 174.990 -0.149 0.000 1.156 32 C CA 0.355 59.138 59.018 -0.391 0.000 1.597 32 C CB -0.139 27.146 27.740 -0.758 0.000 2.148 32 C HN 0.460 nan 8.230 nan 0.000 0.472 33 G N 6.102 114.887 108.800 -0.025 0.000 2.433 33 G HA2 -0.069 3.896 3.960 0.010 0.000 0.216 33 G HA3 -0.069 3.896 3.960 0.010 0.000 0.216 33 G C -0.706 174.186 174.900 -0.013 0.000 1.186 33 G CA 0.929 46.030 45.100 0.000 0.000 0.779 33 G HN 0.607 nan 8.290 nan 0.000 0.543 34 P HA -0.004 nan 4.420 nan 0.000 0.220 34 P C 1.748 179.047 177.300 -0.002 0.000 1.148 34 P CA 0.769 63.876 63.100 0.012 0.000 0.803 34 P CB -0.085 31.634 31.700 0.031 0.000 0.782 35 C N -0.270 118.985 119.300 -0.075 0.000 2.453 35 C HA -0.086 4.380 4.460 0.010 0.000 0.277 35 C C 2.453 177.401 174.990 -0.070 0.000 1.262 35 C CA 0.895 59.846 59.018 -0.111 0.000 1.718 35 C CB -1.336 26.266 27.740 -0.230 0.000 2.031 35 C HN 0.280 nan 8.230 nan 0.000 0.480 36 K N 0.848 121.208 120.400 -0.067 0.000 2.097 36 K HA -0.160 4.166 4.320 0.010 0.000 0.206 36 K C 2.074 178.669 176.600 -0.008 0.000 1.049 36 K CA 1.468 57.732 56.287 -0.039 0.000 0.933 36 K CB -0.346 32.136 32.500 -0.030 0.000 0.717 36 K HN 0.591 nan 8.250 nan 0.000 0.442 37 M N 0.590 120.195 119.600 0.009 0.000 2.374 37 M HA -0.059 4.427 4.480 0.010 0.000 0.264 37 M C 1.715 178.050 176.300 0.057 0.000 1.067 37 M CA 1.485 56.802 55.300 0.028 0.000 1.103 37 M CB 0.156 32.773 32.600 0.028 0.000 1.402 37 M HN 0.148 nan 8.290 nan 0.000 0.444 38 I N -0.020 120.601 120.570 0.085 0.000 3.860 38 I HA -0.062 4.114 4.170 0.010 0.000 0.319 38 I C 2.003 178.224 176.117 0.172 0.000 1.279 38 I CA 0.163 61.566 61.300 0.171 0.000 1.220 38 I CB -0.122 38.032 38.000 0.257 0.000 1.027 38 I HN 0.308 nan 8.210 nan 0.000 0.428 39 K N 1.656 122.076 120.400 0.033 0.000 2.057 39 K HA -0.117 4.209 4.320 0.010 0.000 0.207 39 K C -0.783 175.629 176.600 -0.314 0.000 1.049 39 K CA 1.497 57.710 56.287 -0.122 0.000 0.931 39 K CB -0.755 31.637 32.500 -0.181 0.000 0.714 39 K HN 0.226 nan 8.250 nan 0.000 0.440 40 P HA -0.168 nan 4.420 nan 0.000 0.215 40 P C 1.086 178.417 177.300 0.051 0.000 1.153 40 P CA 1.074 64.132 63.100 -0.071 0.000 0.853 40 P CB -0.098 31.622 31.700 0.034 0.000 0.788 41 F N -0.892 119.058 119.950 0.000 0.000 2.134 41 F HA -0.152 4.381 4.527 0.010 0.000 0.299 41 F C 2.133 177.978 175.800 0.074 0.000 1.097 41 F CA 1.123 59.148 58.000 0.041 0.000 1.264 41 F CB -0.960 38.077 39.000 0.062 0.000 1.001 41 F HN -0.216 nan 8.300 nan 0.000 0.479 42 F N 0.560 120.476 119.950 -0.057 0.000 2.134 42 F HA -0.238 4.295 4.527 0.009 0.000 0.299 42 F C 2.636 178.353 175.800 -0.139 0.000 1.097 42 F CA 2.071 60.020 58.000 -0.085 0.000 1.264 42 F CB -0.765 38.303 39.000 0.114 0.000 1.001 42 F HN 0.011 nan 8.300 nan 0.000 0.479 43 H N -0.525 118.505 119.070 -0.066 0.000 2.352 43 H HA -0.124 4.437 4.556 0.010 0.000 0.299 43 H C 2.669 177.795 175.328 -0.337 0.000 1.097 43 H CA 1.389 57.319 56.048 -0.196 0.000 1.311 43 H CB -1.308 28.424 29.762 -0.050 0.000 1.377 43 H HN 0.364 nan 8.280 nan 0.000 0.504 44 S N 0.818 116.408 115.700 -0.184 0.000 2.370 44 S HA -0.137 4.339 4.470 0.010 0.000 0.226 44 S C 2.272 176.621 174.600 -0.420 0.000 1.033 44 S CA 1.222 59.267 58.200 -0.257 0.000 1.011 44 S CB -0.804 62.286 63.200 -0.184 0.000 0.852 44 S HN 0.343 nan 8.310 nan 0.000 0.457 45 L N 1.178 122.017 121.223 -0.641 0.000 2.042 45 L HA -0.082 4.264 4.340 0.010 0.000 0.210 45 L C 3.143 179.516 176.870 -0.828 0.000 1.076 45 L CA 1.474 55.962 54.840 -0.586 0.000 0.749 45 L CB -0.851 40.858 42.059 -0.583 0.000 0.893 45 L HN 0.424 nan 8.230 nan 0.000 0.432 46 S N -0.598 114.336 115.700 -1.277 0.000 2.368 46 S HA -0.185 4.291 4.470 0.010 0.000 0.225 46 S C 1.907 176.245 174.600 -0.436 0.000 1.030 46 S CA 1.280 58.745 58.200 -1.225 0.000 0.999 46 S CB -0.082 62.613 63.200 -0.841 0.000 0.844 46 S HN 0.407 nan 8.310 nan 0.000 0.459 47 E N 0.542 120.537 120.200 -0.343 0.000 2.072 47 E HA -0.157 4.199 4.350 0.010 0.000 0.191 47 E C 2.168 178.654 176.600 -0.190 0.000 0.985 47 E CA 0.900 57.180 56.400 -0.201 0.000 0.801 47 E CB -0.152 29.450 29.700 -0.162 0.000 0.750 47 E HN 0.499 nan 8.360 nan 0.000 0.452 48 K N 0.336 120.581 120.400 -0.257 0.000 2.025 48 K HA -0.119 4.207 4.320 0.010 0.000 0.207 48 K C 0.154 176.521 176.600 -0.388 0.000 1.049 48 K CA 0.981 57.060 56.287 -0.347 0.000 0.933 48 K CB 0.042 32.262 32.500 -0.467 0.000 0.714 48 K HN 0.002 nan 8.250 nan 0.000 0.438 49 Y N 1.287 121.552 120.300 -0.057 0.000 2.880 49 Y HA 0.126 4.683 4.550 0.011 0.000 0.329 49 Y C 0.871 176.836 175.900 0.108 0.000 1.156 49 Y CA -0.605 57.537 58.100 0.070 0.000 1.348 49 Y CB 1.039 39.625 38.460 0.209 0.000 1.280 49 Y HN 0.132 nan 8.280 nan 0.000 0.516 50 S N -0.947 114.830 115.700 0.128 0.000 2.527 50 S HA -0.137 4.339 4.470 0.010 0.000 0.222 50 S C 1.176 175.843 174.600 0.111 0.000 0.985 50 S CA 0.553 58.812 58.200 0.097 0.000 0.921 50 S CB -0.590 62.627 63.200 0.028 0.000 0.772 50 S HN 0.829 nan 8.310 nan 0.000 0.529 51 N N 0.604 119.384 118.700 0.134 0.000 2.521 51 N HA 0.089 4.835 4.740 0.010 0.000 0.188 51 N C -0.185 175.385 175.510 0.101 0.000 1.146 51 N CA 0.041 53.156 53.050 0.109 0.000 0.893 51 N CB 0.089 38.642 38.487 0.110 0.000 0.975 51 N HN 0.216 nan 8.380 nan 0.000 0.451 52 V N 1.032 121.034 119.914 0.147 0.000 2.823 52 V HA 0.395 4.521 4.120 0.010 0.000 0.312 52 V C -0.338 175.758 176.094 0.003 0.000 1.072 52 V CA -0.936 61.377 62.300 0.022 0.000 0.937 52 V CB 2.215 34.014 31.823 -0.041 0.000 1.013 52 V HN 0.099 nan 8.190 nan 0.000 0.430 53 I N 3.564 124.043 120.570 -0.151 0.000 2.359 53 I HA 0.462 4.638 4.170 0.010 0.000 0.294 53 I C -1.149 174.793 176.117 -0.291 0.000 0.987 53 I CA -0.096 61.153 61.300 -0.085 0.000 1.225 53 I CB 1.171 39.132 38.000 -0.063 0.000 1.366 53 I HN 0.409 nan 8.210 nan 0.000 0.466 54 F N 6.661 126.597 119.950 -0.023 0.000 2.477 54 F HA 0.571 5.105 4.527 0.012 0.000 0.335 54 F C -0.278 175.584 175.800 0.103 0.000 1.130 54 F CA -0.467 57.530 58.000 -0.005 0.000 0.948 54 F CB 1.196 40.043 39.000 -0.256 0.000 1.154 54 F HN 0.102 nan 8.300 nan 0.000 0.439 55 L N 2.859 124.262 121.223 0.301 0.000 2.341 55 L HA 0.621 4.967 4.340 0.010 0.000 0.267 55 L C -0.686 176.298 176.870 0.190 0.000 1.009 55 L CA -0.885 54.068 54.840 0.189 0.000 0.819 55 L CB 2.448 44.532 42.059 0.043 0.000 1.323 55 L HN 0.500 nan 8.230 nan 0.000 0.425 56 E N 1.352 121.596 120.200 0.073 0.000 2.199 56 E HA 0.522 4.878 4.350 0.010 0.000 0.265 56 E C -1.489 175.020 176.600 -0.152 0.000 0.882 56 E CA -0.597 55.763 56.400 -0.067 0.000 0.759 56 E CB 3.060 32.777 29.700 0.028 0.000 1.148 56 E HN 0.169 nan 8.360 nan 0.000 0.412 57 V N 3.035 122.759 119.914 -0.317 0.000 2.444 57 V HA 0.148 4.274 4.120 0.010 0.000 0.294 57 V C -0.423 175.554 176.094 -0.195 0.000 1.022 57 V CA -0.823 61.298 62.300 -0.299 0.000 0.850 57 V CB 1.762 33.233 31.823 -0.588 0.000 0.992 57 V HN 0.663 nan 8.190 nan 0.000 0.426 58 D N 3.626 123.963 120.400 -0.104 0.000 2.280 58 D HA 0.159 4.805 4.640 0.010 0.000 0.243 58 D C 1.173 177.459 176.300 -0.022 0.000 1.129 58 D CA -0.261 53.696 54.000 -0.072 0.000 0.848 58 D CB 2.245 43.013 40.800 -0.053 0.000 1.107 58 D HN 0.407 nan 8.370 nan 0.000 0.471 59 V N 1.809 121.723 119.914 -0.000 0.000 2.594 59 V HA -0.165 3.961 4.120 0.010 0.000 0.253 59 V C 1.314 177.430 176.094 0.036 0.000 1.069 59 V CA 1.382 63.707 62.300 0.041 0.000 1.082 59 V CB -0.260 31.587 31.823 0.041 0.000 0.680 59 V HN 0.408 nan 8.190 nan 0.000 0.469 60 D N 0.206 120.628 120.400 0.037 0.000 2.162 60 D HA -0.014 4.632 4.640 0.010 0.000 0.203 60 D C 0.845 177.159 176.300 0.023 0.000 0.967 60 D CA 0.959 54.986 54.000 0.045 0.000 0.840 60 D CB -0.169 40.670 40.800 0.065 0.000 0.972 60 D HN 0.528 nan 8.370 nan 0.000 0.482 64 D N 1.492 121.872 120.400 -0.032 0.000 2.092 64 D HA -0.138 4.508 4.640 0.010 0.000 0.193 64 D C 1.727 177.983 176.300 -0.073 0.000 0.994 64 D CA 1.675 55.651 54.000 -0.041 0.000 0.828 64 D CB -0.691 40.093 40.800 -0.027 0.000 0.963 64 D HN 0.138 nan 8.370 nan 0.000 0.450 65 V N 1.359 121.210 119.914 -0.104 0.000 2.287 65 V HA -0.231 3.895 4.120 0.010 0.000 0.248 65 V C 2.839 178.833 176.094 -0.167 0.000 1.053 65 V CA 2.050 64.224 62.300 -0.210 0.000 1.027 65 V CB -1.165 30.438 31.823 -0.367 0.000 0.646 65 V HN 0.423 nan 8.190 nan 0.000 0.447 66 A N 0.966 123.728 122.820 -0.097 0.000 1.892 66 A HA -0.268 4.058 4.320 0.010 0.000 0.218 66 A C 2.558 180.015 177.584 -0.212 0.000 1.188 66 A CA 2.879 54.796 52.037 -0.201 0.000 0.631 66 A CB -0.908 18.033 19.000 -0.098 0.000 0.822 66 A HN 0.708 nan 8.150 nan 0.000 0.447 67 S N -0.044 115.582 115.700 -0.123 0.000 2.371 67 S HA -0.058 4.418 4.470 0.010 0.000 0.224 67 S C 0.951 175.499 174.600 -0.086 0.000 1.029 67 S CA 0.681 58.824 58.200 -0.094 0.000 0.978 67 S CB -0.471 62.695 63.200 -0.057 0.000 0.833 67 S HN 0.669 nan 8.310 nan 0.000 0.466 71 V N 1.727 121.458 119.914 -0.305 0.000 2.572 71 V HA 0.070 4.196 4.120 0.010 0.000 0.291 71 V C 0.975 176.958 176.094 -0.184 0.000 1.039 71 V CA 0.675 62.765 62.300 -0.350 0.000 1.055 71 V CB 1.065 32.533 31.823 -0.592 0.000 0.969 71 V HN 0.331 nan 8.190 nan 0.000 0.482 72 K N 2.137 122.462 120.400 -0.126 0.000 2.491 72 K HA 0.338 4.664 4.320 0.010 0.000 0.211 72 K C -0.184 176.406 176.600 -0.017 0.000 1.210 72 K CA -0.066 56.188 56.287 -0.055 0.000 1.003 72 K CB 0.781 33.260 32.500 -0.034 0.000 1.009 72 K HN 0.611 nan 8.250 nan 0.000 0.577 73 C N 1.087 120.363 119.300 -0.039 0.000 2.971 73 C HA 0.624 5.090 4.460 0.010 0.000 0.310 73 C C -0.922 174.041 174.990 -0.045 0.000 1.285 73 C CA -1.024 57.994 59.018 -0.001 0.000 1.593 73 C CB 1.517 29.262 27.740 0.009 0.000 2.076 73 C HN 0.229 nan 8.230 nan 0.000 0.472 74 M N 3.278 122.859 119.600 -0.031 0.000 2.204 74 M HA 0.394 4.880 4.480 0.010 0.000 0.293 74 M C -2.623 173.596 176.300 -0.135 0.000 0.994 74 M CA -1.661 53.545 55.300 -0.157 0.000 0.925 74 M CB 1.685 34.094 32.600 -0.319 0.000 1.577 74 M HN 0.471 nan 8.290 nan 0.000 0.439 75 P HA 0.398 nan 4.420 nan 0.000 0.276 75 P C -0.773 176.324 177.300 -0.339 0.000 1.244 75 P CA -0.175 62.730 63.100 -0.325 0.000 0.801 75 P CB 0.942 32.391 31.700 -0.419 0.000 1.006 76 T N 1.637 115.923 114.554 -0.447 0.000 2.824 76 T HA 0.520 4.876 4.350 0.010 0.000 0.282 76 T C -0.616 173.692 174.700 -0.653 0.000 0.993 76 T CA -0.050 61.810 62.100 -0.401 0.000 0.967 76 T CB 0.226 68.950 68.868 -0.239 0.000 0.960 76 T HN 0.107 nan 8.240 nan 0.000 0.441 77 F N 2.429 122.146 119.950 -0.389 0.000 2.427 77 F HA 0.485 5.018 4.527 0.009 0.000 0.346 77 F C 0.851 176.431 175.800 -0.366 0.000 1.120 77 F CA -0.827 56.895 58.000 -0.464 0.000 1.033 77 F CB 1.311 39.893 39.000 -0.697 0.000 1.126 77 F HN 0.312 nan 8.300 nan 0.000 0.462 78 Q N 2.830 122.515 119.800 -0.193 0.000 2.387 78 Q HA 0.640 4.986 4.340 0.010 0.000 0.273 78 Q C -1.632 174.057 176.000 -0.519 0.000 1.089 78 Q CA -0.948 54.761 55.803 -0.157 0.000 0.824 78 Q CB 2.942 31.763 28.738 0.139 0.000 1.367 78 Q HN 0.494 nan 8.270 nan 0.000 0.443 79 F N 1.123 120.881 119.950 -0.319 0.000 2.547 79 F HA 0.568 5.100 4.527 0.008 0.000 0.316 79 F C -0.843 174.642 175.800 -0.524 0.000 1.121 79 F CA -0.621 57.252 58.000 -0.213 0.000 0.911 79 F CB 1.220 40.170 39.000 -0.082 0.000 1.179 79 F HN 0.378 nan 8.300 nan 0.000 0.443 80 F N 1.504 121.546 119.950 0.152 0.000 2.588 80 F HA 0.672 5.203 4.527 0.007 0.000 0.314 80 F C -0.467 175.360 175.800 0.045 0.000 1.069 80 F CA -1.110 56.940 58.000 0.083 0.000 0.931 80 F CB 2.359 41.370 39.000 0.018 0.000 1.260 80 F HN 0.148 nan 8.300 nan 0.000 0.465 81 K N 1.493 122.016 120.400 0.204 0.000 2.535 81 K HA 0.303 4.629 4.320 0.010 0.000 0.250 81 K C -0.895 175.764 176.600 0.097 0.000 0.948 81 K CA -0.971 55.385 56.287 0.114 0.000 0.796 81 K CB 2.149 34.691 32.500 0.070 0.000 1.216 81 K HN 0.599 nan 8.250 nan 0.000 0.432 82 K N 0.827 121.264 120.400 0.062 0.000 3.077 82 K HA -0.271 4.055 4.320 0.010 0.000 0.264 82 K C 0.565 177.196 176.600 0.052 0.000 1.008 82 K CA 0.788 57.099 56.287 0.040 0.000 0.740 82 K CB -1.499 31.021 32.500 0.033 0.000 1.273 82 K HN 1.213 nan 8.250 nan 0.000 0.477 83 G N -0.275 108.562 108.800 0.061 0.000 2.184 83 G HA2 -0.333 3.633 3.960 0.010 0.000 0.264 83 G HA3 -0.333 3.633 3.960 0.010 0.000 0.264 83 G C -0.202 174.804 174.900 0.176 0.000 0.975 83 G CA 0.745 45.877 45.100 0.052 0.000 0.642 83 G HN 0.445 nan 8.290 nan 0.000 0.536 84 Q N -0.155 119.785 119.800 0.234 0.000 2.312 84 Q HA 0.550 4.896 4.340 0.010 0.000 0.263 84 Q C -0.388 175.770 176.000 0.264 0.000 0.995 84 Q CA -0.904 55.041 55.803 0.237 0.000 0.853 84 Q CB 2.176 30.988 28.738 0.124 0.000 1.300 84 Q HN 0.302 nan 8.270 nan 0.000 0.448 85 K N 1.507 122.015 120.400 0.180 0.000 2.349 85 K HA 0.133 4.459 4.320 0.010 0.000 0.288 85 K C 0.659 177.198 176.600 -0.102 0.000 1.058 85 K CA -0.060 56.114 56.287 -0.187 0.000 0.953 85 K CB 0.515 32.935 32.500 -0.133 0.000 0.997 85 K HN 0.612 nan 8.250 nan 0.000 0.477 86 V N 0.743 120.582 119.914 -0.125 0.000 3.528 86 V HA 0.480 4.606 4.120 0.010 0.000 0.294 86 V C 0.416 176.496 176.094 -0.023 0.000 1.404 86 V CA 0.304 62.582 62.300 -0.036 0.000 1.065 86 V CB 0.221 32.040 31.823 -0.006 0.000 0.904 86 V HN 0.724 nan 8.190 nan 0.000 0.435 87 G N -0.180 108.622 108.800 0.004 0.000 2.519 87 G HA2 0.583 4.549 3.960 0.010 0.000 0.292 87 G HA3 0.583 4.549 3.960 0.010 0.000 0.292 87 G C -1.868 173.194 174.900 0.271 0.000 1.507 87 G CA -0.141 45.015 45.100 0.093 0.000 0.806 87 G HN 0.422 nan 8.290 nan 0.000 0.523 88 E N -0.806 119.574 120.200 0.300 0.000 2.378 88 E HA 0.670 5.026 4.350 0.010 0.000 0.283 88 E C -1.620 175.222 176.600 0.403 0.000 0.979 88 E CA -0.947 55.628 56.400 0.293 0.000 0.795 88 E CB 2.038 31.807 29.700 0.115 0.000 1.221 88 E HN 1.122 nan 8.360 nan 0.000 0.428 89 F N 0.595 120.719 119.950 0.290 0.000 2.741 89 F HA 0.743 5.276 4.527 0.010 0.000 0.313 89 F C -1.392 174.544 175.800 0.227 0.000 1.153 89 F CA -0.661 57.472 58.000 0.220 0.000 0.931 89 F CB 1.099 40.227 39.000 0.213 0.000 1.335 89 F HN 0.346 nan 8.300 nan 0.000 0.460 90 S N 0.519 116.449 115.700 0.384 0.000 2.607 90 S HA 0.966 5.442 4.470 0.010 0.000 0.303 90 S C -0.304 174.536 174.600 0.400 0.000 1.086 90 S CA -0.364 57.971 58.200 0.226 0.000 0.995 90 S CB 1.138 64.405 63.200 0.111 0.000 1.084 90 S HN 2.633 nan 8.310 nan 0.000 0.507 91 G N -0.150 108.818 108.800 0.281 0.000 2.617 91 G HA2 0.447 4.413 3.960 0.010 0.000 0.686 91 G HA3 0.447 4.413 3.960 0.010 0.000 0.686 91 G C -0.128 175.034 174.900 0.438 0.000 1.214 91 G CA -0.516 44.764 45.100 0.300 0.000 0.796 91 G HN 1.822 nan 8.290 nan 0.000 0.654 92 A N 1.145 124.145 122.820 0.300 0.000 3.091 92 A HA 0.525 4.851 4.320 0.010 0.000 0.264 92 A C 0.655 178.371 177.584 0.220 0.000 1.673 92 A CA 0.033 52.251 52.037 0.301 0.000 1.362 92 A CB -0.325 18.782 19.000 0.178 0.000 1.137 92 A HN 0.878 nan 8.150 nan 0.000 0.617 93 N N 1.158 120.029 118.700 0.285 0.000 2.609 93 N HA 0.176 4.922 4.740 0.010 0.000 0.234 93 N C 0.705 176.265 175.510 0.083 0.000 1.001 93 N CA -0.188 52.945 53.050 0.138 0.000 0.926 93 N CB 0.781 39.324 38.487 0.094 0.000 1.130 93 N HN 0.471 nan 8.380 nan 0.000 0.510 94 K N 1.825 122.197 120.400 -0.047 0.000 2.057 94 K HA -0.149 4.177 4.320 0.010 0.000 0.206 94 K C 1.317 177.895 176.600 -0.036 0.000 1.050 94 K CA 1.089 57.270 56.287 -0.176 0.000 0.935 94 K CB 0.253 32.276 32.500 -0.795 0.000 0.715 94 K HN 0.581 nan 8.250 nan 0.000 0.439 95 E N 1.612 121.763 120.200 -0.081 0.000 2.077 95 E HA -0.228 4.128 4.350 0.010 0.000 0.193 95 E C 2.082 178.659 176.600 -0.039 0.000 0.989 95 E CA 1.248 57.627 56.400 -0.035 0.000 0.800 95 E CB 0.136 29.800 29.700 -0.059 0.000 0.746 95 E HN 0.143 nan 8.360 nan 0.000 0.452 96 K N 0.227 120.555 120.400 -0.120 0.000 2.057 96 K HA -0.183 4.143 4.320 0.010 0.000 0.207 96 K C 2.282 178.752 176.600 -0.217 0.000 1.049 96 K CA 1.136 57.236 56.287 -0.312 0.000 0.931 96 K CB -0.153 31.977 32.500 -0.617 0.000 0.714 96 K HN 0.142 nan 8.250 nan 0.000 0.440 97 L N 1.847 123.111 121.223 0.067 0.000 1.994 97 L HA -0.148 4.198 4.340 0.010 0.000 0.208 97 L C 2.150 179.171 176.870 0.252 0.000 1.071 97 L CA 1.988 57.044 54.840 0.359 0.000 0.745 97 L CB -0.641 41.577 42.059 0.265 0.000 0.892 97 L HN 0.284 nan 8.230 nan 0.000 0.431 98 E N -0.907 119.434 120.200 0.235 0.000 2.150 98 E HA -0.149 4.207 4.350 0.010 0.000 0.193 98 E C 2.023 178.658 176.600 0.059 0.000 0.985 98 E CA 0.911 57.420 56.400 0.182 0.000 0.814 98 E CB -0.127 29.759 29.700 0.309 0.000 0.752 98 E HN 0.602 nan 8.360 nan 0.000 0.466 99 A N -0.075 122.757 122.820 0.019 0.000 2.066 99 A HA -0.081 4.245 4.320 0.010 0.000 0.218 99 A C 2.213 179.736 177.584 -0.102 0.000 1.157 99 A CA 1.502 53.514 52.037 -0.040 0.000 0.670 99 A CB -0.428 18.535 19.000 -0.062 0.000 0.804 99 A HN 0.259 nan 8.150 nan 0.000 0.453 100 T N 0.191 114.663 114.554 -0.136 0.000 2.809 100 T HA -0.005 4.351 4.350 0.010 0.000 0.260 100 T C 1.790 176.309 174.700 -0.301 0.000 1.039 100 T CA 1.262 63.194 62.100 -0.282 0.000 1.141 100 T CB -0.333 68.295 68.868 -0.400 0.000 0.869 100 T HN 0.411 nan 8.240 nan 0.000 0.437 101 I N 1.879 122.353 120.570 -0.161 0.000 2.208 101 I HA -0.218 3.958 4.170 0.010 0.000 0.245 101 I C 2.359 178.370 176.117 -0.176 0.000 1.097 101 I CA 1.059 62.272 61.300 -0.144 0.000 1.363 101 I CB -0.333 37.544 38.000 -0.204 0.000 1.051 101 I HN 0.207 nan 8.210 nan 0.000 0.413 102 N N 0.172 118.789 118.700 -0.138 0.000 2.396 102 N HA -0.165 4.581 4.740 0.010 0.000 0.180 102 N C 1.785 177.255 175.510 -0.067 0.000 1.028 102 N CA 0.765 53.770 53.050 -0.075 0.000 0.893 102 N CB -0.165 38.315 38.487 -0.012 0.000 0.967 102 N HN 0.386 nan 8.380 nan 0.000 0.440 103 E N 0.932 121.072 120.200 -0.100 0.000 2.152 103 E HA -0.015 4.341 4.350 0.010 0.000 0.192 103 E C 1.774 178.320 176.600 -0.090 0.000 0.983 103 E CA 0.464 56.808 56.400 -0.093 0.000 0.818 103 E CB 0.213 29.842 29.700 -0.118 0.000 0.758 103 E HN 0.340 nan 8.360 nan 0.000 0.467 104 L N -0.071 121.083 121.223 -0.115 0.000 2.357 104 L HA 0.098 4.444 4.340 0.010 0.000 0.211 104 L C 1.612 178.455 176.870 -0.045 0.000 1.075 104 L CA -0.116 54.671 54.840 -0.087 0.000 0.830 104 L CB 0.306 42.294 42.059 -0.119 0.000 0.996 104 L HN -0.091 nan 8.230 nan 0.000 0.467 105 V N 0.000 119.885 119.914 -0.048 0.000 2.409 105 V HA 0.000 4.126 4.120 0.010 0.000 0.244 105 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 105 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556