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 3m9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASESE VKSMPTFQFF 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 0.000 176.187 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.214 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 V N 4.127 124.031 119.914 -0.017 0.000 2.444 2 V HA 0.474 4.591 4.120 -0.005 0.000 0.294 2 V C -0.110 176.061 176.094 0.127 0.000 1.022 2 V CA -0.811 61.549 62.300 0.099 0.000 0.850 2 V CB 1.865 33.825 31.823 0.229 0.000 0.992 2 V HN 0.801 nan 8.190 nan 0.000 0.426 3 K N 3.975 124.445 120.400 0.116 0.000 2.297 3 K HA 0.281 4.598 4.320 -0.005 0.000 0.286 3 K C -0.329 176.320 176.600 0.081 0.000 1.053 3 K CA -0.566 55.771 56.287 0.083 0.000 0.940 3 K CB 0.645 33.183 32.500 0.063 0.000 1.019 3 K HN 0.573 nan 8.250 nan 0.000 0.475 4 Q N 4.164 123.999 119.800 0.058 0.000 2.295 4 Q HA 0.202 4.539 4.340 -0.005 0.000 0.259 4 Q C -0.080 175.930 176.000 0.017 0.000 0.976 4 Q CA -0.234 55.588 55.803 0.032 0.000 0.923 4 Q CB 0.973 29.727 28.738 0.026 0.000 1.185 4 Q HN 0.495 nan 8.270 nan 0.000 0.410 5 I N 2.734 123.302 120.570 -0.004 0.000 2.304 5 I HA 0.112 4.279 4.170 -0.005 0.000 0.291 5 I C 0.784 176.889 176.117 -0.019 0.000 1.018 5 I CA 0.057 61.357 61.300 -0.000 0.000 1.260 5 I CB 0.806 38.807 38.000 0.001 0.000 1.390 5 I HN 0.623 nan 8.210 nan 0.000 0.475 6 E N 3.955 124.154 120.200 -0.002 0.000 2.651 6 E HA 0.150 4.497 4.350 -0.005 0.000 0.208 6 E C -0.286 176.314 176.600 -0.000 0.000 0.997 6 E CA -0.173 56.223 56.400 -0.007 0.000 1.020 6 E CB 0.721 30.421 29.700 -0.001 0.000 1.052 6 E HN 0.688 nan 8.360 nan 0.000 0.465 7 S N -1.210 114.496 115.700 0.009 0.000 2.587 7 S HA 0.225 4.692 4.470 -0.005 0.000 0.269 7 S C 0.361 174.988 174.600 0.045 0.000 1.154 7 S CA -0.974 57.237 58.200 0.018 0.000 0.824 7 S CB 1.894 65.108 63.200 0.023 0.000 1.118 7 S HN 0.037 nan 8.310 nan 0.000 0.462 8 K N 0.576 121.005 120.400 0.049 0.000 2.063 8 K HA -0.129 4.188 4.320 -0.005 0.000 0.208 8 K C 1.623 178.299 176.600 0.126 0.000 1.048 8 K CA 2.341 58.693 56.287 0.107 0.000 0.928 8 K CB -0.958 31.590 32.500 0.080 0.000 0.713 8 K HN 0.732 nan 8.250 nan 0.000 0.442 9 T N 0.764 115.360 114.554 0.070 0.000 2.684 9 T HA -0.149 4.198 4.350 -0.005 0.000 0.267 9 T C 1.927 176.655 174.700 0.047 0.000 1.036 9 T CA 1.466 63.595 62.100 0.047 0.000 1.148 9 T CB -0.359 68.526 68.868 0.029 0.000 0.863 9 T HN 0.437 nan 8.240 nan 0.000 0.436 10 A N 0.910 123.764 122.820 0.056 0.000 1.933 10 A HA 0.005 4.322 4.320 -0.005 0.000 0.218 10 A C 1.993 179.625 177.584 0.079 0.000 1.175 10 A CA 1.129 53.196 52.037 0.050 0.000 0.628 10 A CB -0.907 18.120 19.000 0.044 0.000 0.814 10 A HN 0.434 nan 8.150 nan 0.000 0.444 11 F N 0.626 120.536 119.950 -0.067 0.000 2.075 11 F HA -0.196 4.329 4.527 -0.004 0.000 0.297 11 F C 2.389 178.118 175.800 -0.118 0.000 1.113 11 F CA 2.294 60.230 58.000 -0.107 0.000 1.218 11 F CB -0.604 38.334 39.000 -0.104 0.000 0.984 11 F HN 0.305 nan 8.300 nan 0.000 0.472 12 Q N 0.678 120.418 119.800 -0.100 0.000 2.124 12 Q HA -0.186 4.152 4.340 -0.005 0.000 0.202 12 Q C 2.044 177.946 176.000 -0.164 0.000 0.977 12 Q CA 2.026 57.707 55.803 -0.203 0.000 0.850 12 Q CB -0.352 28.341 28.738 -0.076 0.000 0.901 12 Q HN 0.594 nan 8.270 nan 0.000 0.429 13 E N -0.747 119.399 120.200 -0.090 0.000 2.110 13 E HA -0.164 4.183 4.350 -0.005 0.000 0.193 13 E C 1.811 178.354 176.600 -0.094 0.000 0.988 13 E CA 0.948 57.305 56.400 -0.071 0.000 0.804 13 E CB -0.185 29.495 29.700 -0.033 0.000 0.745 13 E HN 0.479 nan 8.360 nan 0.000 0.458 14 A N 1.001 123.751 122.820 -0.116 0.000 1.898 14 A HA -0.128 4.189 4.320 -0.005 0.000 0.216 14 A C 2.160 179.633 177.584 -0.185 0.000 1.181 14 A CA 0.902 52.866 52.037 -0.121 0.000 0.620 14 A CB -0.536 18.405 19.000 -0.097 0.000 0.819 14 A HN 0.127 nan 8.150 nan 0.000 0.442 15 L N -0.434 120.599 121.223 -0.317 0.000 2.083 15 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 15 L C 2.001 178.764 176.870 -0.179 0.000 1.083 15 L CA 1.385 56.031 54.840 -0.324 0.000 0.752 15 L CB -0.661 41.087 42.059 -0.518 0.000 0.899 15 L HN 0.311 nan 8.230 nan 0.000 0.433 16 D N 0.351 120.662 120.400 -0.149 0.000 2.117 16 D HA -0.129 4.509 4.640 -0.005 0.000 0.198 16 D C 2.220 178.482 176.300 -0.063 0.000 0.982 16 D CA 1.496 55.444 54.000 -0.088 0.000 0.828 16 D CB -0.053 40.704 40.800 -0.072 0.000 0.967 16 D HN 0.281 nan 8.370 nan 0.000 0.464 17 A N 0.802 123.584 122.820 -0.064 0.000 2.067 17 A HA 0.086 4.403 4.320 -0.005 0.000 0.219 17 A C 2.195 179.758 177.584 -0.035 0.000 1.158 17 A CA 1.479 53.491 52.037 -0.042 0.000 0.661 17 A CB -0.440 18.539 19.000 -0.036 0.000 0.801 17 A HN 0.204 nan 8.150 nan 0.000 0.452 18 A N -1.046 121.746 122.820 -0.046 0.000 2.121 18 A HA 0.342 4.659 4.320 -0.005 0.000 0.218 18 A C 2.072 179.646 177.584 -0.017 0.000 1.154 18 A CA 1.613 53.631 52.037 -0.031 0.000 0.679 18 A CB -1.175 17.799 19.000 -0.042 0.000 0.795 18 A HN 1.878 nan 8.150 nan 0.000 0.458 19 G N 0.694 109.482 108.800 -0.020 0.000 2.629 19 G HA2 -0.451 3.506 3.960 -0.005 0.000 0.313 19 G HA3 -0.451 3.506 3.960 -0.005 0.000 0.313 19 G C 0.487 175.386 174.900 -0.002 0.000 1.217 19 G CA 0.993 46.087 45.100 -0.010 0.000 0.994 19 G HN 0.980 nan 8.290 nan 0.000 0.549 20 D N 1.388 121.791 120.400 0.005 0.000 2.328 20 D HA 0.175 4.812 4.640 -0.005 0.000 0.221 20 D C 0.838 177.148 176.300 0.018 0.000 1.072 20 D CA 0.452 54.460 54.000 0.012 0.000 0.850 20 D CB -0.041 40.766 40.800 0.011 0.000 0.922 20 D HN 0.629 nan 8.370 nan 0.000 0.516 21 K N 0.319 120.728 120.400 0.016 0.000 2.237 21 K HA 0.208 4.525 4.320 -0.005 0.000 0.270 21 K C -0.035 176.581 176.600 0.027 0.000 1.015 21 K CA -0.974 55.325 56.287 0.021 0.000 0.949 21 K CB 1.200 33.711 32.500 0.017 0.000 0.976 21 K HN 0.039 nan 8.250 nan 0.000 0.472 22 L N 3.052 124.294 121.223 0.030 0.000 2.525 22 L HA 0.016 4.353 4.340 -0.005 0.000 0.278 22 L C -0.896 175.979 176.870 0.008 0.000 1.218 22 L CA 0.432 55.298 54.840 0.044 0.000 0.878 22 L CB 0.664 42.748 42.059 0.041 0.000 1.127 22 L HN 0.271 nan 8.230 nan 0.000 0.492 23 V N 6.027 125.970 119.914 0.048 0.000 2.495 23 V HA 0.492 4.609 4.120 -0.005 0.000 0.298 23 V C -0.453 175.632 176.094 -0.015 0.000 1.031 23 V CA -0.684 61.616 62.300 0.000 0.000 0.871 23 V CB 1.692 33.536 31.823 0.035 0.000 0.988 23 V HN 0.608 nan 8.190 nan 0.000 0.432 24 V N 6.518 126.298 119.914 -0.224 0.000 2.495 24 V HA 0.682 4.799 4.120 -0.005 0.000 0.298 24 V C -0.693 175.385 176.094 -0.026 0.000 1.031 24 V CA -0.231 61.864 62.300 -0.341 0.000 0.871 24 V CB 2.089 33.540 31.823 -0.621 0.000 0.988 24 V HN 0.641 nan 8.190 nan 0.000 0.432 25 V N 5.804 125.714 119.914 -0.007 0.000 2.409 25 V HA 0.452 4.569 4.120 -0.005 0.000 0.291 25 V C -0.501 175.455 176.094 -0.231 0.000 1.020 25 V CA -0.614 61.656 62.300 -0.050 0.000 0.848 25 V CB 1.731 33.505 31.823 -0.081 0.000 0.990 25 V HN 0.935 nan 8.190 nan 0.000 0.430 26 D N 4.160 124.307 120.400 -0.420 0.000 2.396 26 D HA 0.308 4.945 4.640 -0.005 0.000 0.225 26 D C -0.741 175.160 176.300 -0.664 0.000 1.121 26 D CA -0.331 53.209 54.000 -0.767 0.000 0.853 26 D CB 0.534 40.650 40.800 -1.140 0.000 1.043 26 D HN 0.268 nan 8.370 nan 0.000 0.500 27 F N 2.722 122.368 119.950 -0.507 0.000 2.413 27 F HA 0.242 4.767 4.527 -0.003 0.000 0.359 27 F C 1.149 176.696 175.800 -0.421 0.000 1.122 27 F CA -0.199 57.570 58.000 -0.385 0.000 1.160 27 F CB 0.739 39.548 39.000 -0.318 0.000 1.146 27 F HN 0.184 nan 8.300 nan 0.000 0.514 28 S N 2.255 117.821 115.700 -0.223 0.000 2.704 28 S HA 0.975 5.442 4.470 -0.005 0.000 0.296 28 S C -0.948 173.477 174.600 -0.291 0.000 1.138 28 S CA -0.900 57.126 58.200 -0.289 0.000 0.875 28 S CB 2.036 65.063 63.200 -0.289 0.000 1.151 28 S HN 0.761 nan 8.310 nan 0.000 0.500 29 A N 0.478 123.039 122.820 -0.432 0.000 2.449 29 A HA 0.696 5.013 4.320 -0.005 0.000 0.302 29 A C 0.803 178.073 177.584 -0.525 0.000 1.048 29 A CA -0.220 51.465 52.037 -0.586 0.000 0.708 29 A CB 1.046 19.306 19.000 -1.234 0.000 1.274 29 A HN 1.377 nan 8.150 nan 0.000 0.410 30 T N -1.450 112.926 114.554 -0.296 0.000 2.962 30 T HA -0.110 4.237 4.350 -0.005 0.000 0.270 30 T C 1.185 175.857 174.700 -0.047 0.000 1.088 30 T CA 1.650 63.683 62.100 -0.112 0.000 1.127 30 T CB -0.353 68.523 68.868 0.013 0.000 0.883 30 T HN 0.931 nan 8.240 nan 0.000 0.493 31 W N 0.295 121.589 121.300 -0.010 0.000 3.197 31 W HA 0.477 5.135 4.660 -0.003 0.000 0.274 31 W C 0.300 176.816 176.519 -0.005 0.000 1.297 31 W CA -1.218 56.124 57.345 -0.007 0.000 1.662 31 W CB -0.960 28.495 29.460 -0.008 0.000 1.106 31 W HN 0.217 nan 8.180 nan 0.000 0.663 32 C N 3.555 122.667 119.300 -0.314 0.000 2.255 32 C HA 0.581 5.038 4.460 -0.005 0.000 0.326 32 C C 2.189 177.106 174.990 -0.121 0.000 1.258 32 C CA 0.452 59.289 59.018 -0.301 0.000 1.676 32 C CB 0.056 27.333 27.740 -0.773 0.000 2.314 32 C HN 0.507 nan 8.230 nan 0.000 0.509 33 G N 6.666 115.465 108.800 -0.002 0.000 2.529 33 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.219 33 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.219 33 G C -0.759 174.138 174.900 -0.005 0.000 1.177 33 G CA 1.335 46.443 45.100 0.013 0.000 0.773 33 G HN 0.646 nan 8.290 nan 0.000 0.573 34 P HA -0.015 nan 4.420 nan 0.000 0.218 34 P C 1.869 179.165 177.300 -0.007 0.000 1.148 34 P CA 0.916 64.019 63.100 0.005 0.000 0.822 34 P CB -0.115 31.590 31.700 0.009 0.000 0.784 35 C N -0.360 118.892 119.300 -0.080 0.000 2.429 35 C HA -0.109 4.349 4.460 -0.005 0.000 0.277 35 C C 2.451 177.418 174.990 -0.039 0.000 1.262 35 C CA 0.933 59.890 59.018 -0.103 0.000 1.733 35 C CB -1.349 26.262 27.740 -0.215 0.000 2.010 35 C HN 0.292 nan 8.230 nan 0.000 0.483 36 K N 0.232 120.612 120.400 -0.033 0.000 2.097 36 K HA -0.113 4.205 4.320 -0.005 0.000 0.206 36 K C 2.092 178.718 176.600 0.043 0.000 1.049 36 K CA 1.225 57.515 56.287 0.005 0.000 0.933 36 K CB -0.195 32.310 32.500 0.007 0.000 0.717 36 K HN 0.401 nan 8.250 nan 0.000 0.442 37 M N 0.184 119.813 119.600 0.049 0.000 2.132 37 M HA -0.110 4.367 4.480 -0.005 0.000 0.263 37 M C 2.289 178.661 176.300 0.120 0.000 1.065 37 M CA 1.304 56.646 55.300 0.070 0.000 1.122 37 M CB -0.662 31.973 32.600 0.058 0.000 1.365 37 M HN 0.114 nan 8.290 nan 0.000 0.411 38 I N 0.207 120.868 120.570 0.152 0.000 3.059 38 I HA -0.103 4.064 4.170 -0.005 0.000 0.270 38 I C 2.282 178.587 176.117 0.313 0.000 1.238 38 I CA 0.867 62.325 61.300 0.264 0.000 1.478 38 I CB -0.402 37.799 38.000 0.335 0.000 1.097 38 I HN 0.210 nan 8.210 nan 0.000 0.455 39 K N 1.416 121.939 120.400 0.205 0.000 2.020 39 K HA -0.161 4.157 4.320 -0.005 0.000 0.212 39 K C -0.681 176.082 176.600 0.272 0.000 1.050 39 K CA 2.086 58.498 56.287 0.209 0.000 0.929 39 K CB -1.051 31.514 32.500 0.107 0.000 0.714 39 K HN 0.267 nan 8.250 nan 0.000 0.443 40 P HA -0.150 nan 4.420 nan 0.000 0.221 40 P C 1.262 178.731 177.300 0.283 0.000 1.150 40 P CA 1.025 64.251 63.100 0.211 0.000 0.800 40 P CB -0.111 31.677 31.700 0.148 0.000 0.787 41 F N -0.091 119.967 119.950 0.179 0.000 2.206 41 F HA -0.079 4.445 4.527 -0.005 0.000 0.298 41 F C 2.181 178.114 175.800 0.221 0.000 1.090 41 F CA 0.795 58.898 58.000 0.172 0.000 1.323 41 F CB -0.937 38.161 39.000 0.163 0.000 1.028 41 F HN -0.269 nan 8.300 nan 0.000 0.492 42 F N 0.346 120.374 119.950 0.130 0.000 2.095 42 F HA -0.268 4.257 4.527 -0.003 0.000 0.298 42 F C 2.933 178.656 175.800 -0.127 0.000 1.104 42 F CA 2.372 60.412 58.000 0.067 0.000 1.232 42 F CB -0.919 38.240 39.000 0.264 0.000 0.987 42 F HN 0.123 nan 8.300 nan 0.000 0.475 43 H N -1.159 117.903 119.070 -0.013 0.000 2.353 43 H HA -0.136 4.417 4.556 -0.005 0.000 0.300 43 H C 2.486 177.632 175.328 -0.303 0.000 1.090 43 H CA 1.619 57.562 56.048 -0.174 0.000 1.327 43 H CB -0.378 29.364 29.762 -0.033 0.000 1.383 43 H HN 0.361 nan 8.280 nan 0.000 0.508 44 S N 0.032 115.643 115.700 -0.149 0.000 2.370 44 S HA -0.089 4.378 4.470 -0.005 0.000 0.226 44 S C 2.484 176.832 174.600 -0.421 0.000 1.033 44 S CA 1.040 59.110 58.200 -0.217 0.000 1.011 44 S CB -0.294 62.837 63.200 -0.115 0.000 0.852 44 S HN 0.410 nan 8.310 nan 0.000 0.457 45 L N 1.605 122.471 121.223 -0.595 0.000 2.131 45 L HA -0.075 4.262 4.340 -0.005 0.000 0.210 45 L C 2.833 179.235 176.870 -0.780 0.000 1.092 45 L CA 1.420 55.963 54.840 -0.495 0.000 0.759 45 L CB -0.740 41.100 42.059 -0.366 0.000 0.903 45 L HN 0.507 nan 8.230 nan 0.000 0.435 46 S N -0.483 114.346 115.700 -1.450 0.000 2.399 46 S HA -0.206 4.261 4.470 -0.005 0.000 0.231 46 S C 1.670 175.824 174.600 -0.744 0.000 1.022 46 S CA 1.249 58.444 58.200 -1.676 0.000 0.983 46 S CB -0.259 62.014 63.200 -1.546 0.000 0.803 46 S HN 0.516 nan 8.310 nan 0.000 0.480 47 E N 1.051 120.906 120.200 -0.574 0.000 2.112 47 E HA -0.016 4.331 4.350 -0.005 0.000 0.190 47 E C 2.118 178.551 176.600 -0.278 0.000 0.979 47 E CA 0.774 56.967 56.400 -0.346 0.000 0.814 47 E CB -0.111 29.430 29.700 -0.264 0.000 0.762 47 E HN 0.638 nan 8.360 nan 0.000 0.460 48 K N 0.379 120.587 120.400 -0.320 0.000 2.103 48 K HA -0.088 4.229 4.320 -0.005 0.000 0.204 48 K C 0.021 176.310 176.600 -0.517 0.000 1.052 48 K CA 0.915 56.958 56.287 -0.407 0.000 0.945 48 K CB 0.185 32.406 32.500 -0.464 0.000 0.722 48 K HN 0.048 nan 8.250 nan 0.000 0.443 49 Y N 0.991 121.233 120.300 -0.097 0.000 2.902 49 Y HA 0.128 4.675 4.550 -0.005 0.000 0.353 49 Y C 0.924 176.848 175.900 0.040 0.000 1.116 49 Y CA -0.635 57.480 58.100 0.025 0.000 1.222 49 Y CB 0.990 39.542 38.460 0.155 0.000 1.302 49 Y HN 0.098 nan 8.280 nan 0.000 0.590 50 S N -1.078 114.647 115.700 0.041 0.000 2.515 50 S HA -0.186 4.282 4.470 -0.005 0.000 0.231 50 S C 1.107 175.748 174.600 0.069 0.000 0.987 50 S CA 1.147 59.361 58.200 0.023 0.000 0.936 50 S CB -0.588 62.595 63.200 -0.029 0.000 0.766 50 S HN 0.823 nan 8.310 nan 0.000 0.528 51 N N 0.170 118.933 118.700 0.105 0.000 2.336 51 N HA 0.178 4.915 4.740 -0.005 0.000 0.189 51 N C -0.274 175.298 175.510 0.103 0.000 1.113 51 N CA -0.173 52.932 53.050 0.091 0.000 0.858 51 N CB 0.293 38.832 38.487 0.087 0.000 0.970 51 N HN 0.207 nan 8.380 nan 0.000 0.471 52 V N 1.310 121.321 119.914 0.161 0.000 2.581 52 V HA 0.383 4.500 4.120 -0.005 0.000 0.303 52 V C -0.143 176.026 176.094 0.124 0.000 1.041 52 V CA -0.918 61.438 62.300 0.094 0.000 0.907 52 V CB 2.046 33.901 31.823 0.055 0.000 0.994 52 V HN 0.140 nan 8.190 nan 0.000 0.442 53 I N 3.958 124.525 120.570 -0.005 0.000 2.353 53 I HA 0.414 4.581 4.170 -0.005 0.000 0.293 53 I C -1.013 175.056 176.117 -0.080 0.000 0.992 53 I CA -0.060 61.266 61.300 0.043 0.000 1.268 53 I CB 1.050 39.055 38.000 0.008 0.000 1.387 53 I HN 0.402 nan 8.210 nan 0.000 0.478 54 F N 6.745 126.638 119.950 -0.095 0.000 2.426 54 F HA 0.570 5.094 4.527 -0.005 0.000 0.348 54 F C -0.188 175.638 175.800 0.043 0.000 1.124 54 F CA -0.500 57.423 58.000 -0.129 0.000 1.008 54 F CB 1.130 39.842 39.000 -0.479 0.000 1.139 54 F HN 0.102 nan 8.300 nan 0.000 0.452 55 L N 2.435 123.835 121.223 0.295 0.000 2.354 55 L HA 0.608 4.945 4.340 -0.005 0.000 0.269 55 L C -0.660 176.335 176.870 0.209 0.000 1.005 55 L CA -0.886 54.078 54.840 0.206 0.000 0.819 55 L CB 2.502 44.621 42.059 0.100 0.000 1.311 55 L HN 0.524 nan 8.230 nan 0.000 0.423 56 E N 1.309 121.556 120.200 0.078 0.000 2.210 56 E HA 0.573 4.921 4.350 -0.005 0.000 0.266 56 E C -1.788 174.697 176.600 -0.192 0.000 0.883 56 E CA -0.628 55.717 56.400 -0.092 0.000 0.761 56 E CB 2.347 32.039 29.700 -0.014 0.000 1.156 56 E HN 0.320 nan 8.360 nan 0.000 0.412 57 V N 4.765 124.458 119.914 -0.368 0.000 2.407 57 V HA 0.158 4.275 4.120 -0.005 0.000 0.291 57 V C -0.337 175.627 176.094 -0.217 0.000 1.018 57 V CA -0.888 61.201 62.300 -0.352 0.000 0.842 57 V CB 1.516 32.951 31.823 -0.648 0.000 0.996 57 V HN 0.745 nan 8.190 nan 0.000 0.426 58 D N 3.688 124.012 120.400 -0.128 0.000 2.343 58 D HA 0.089 4.726 4.640 -0.005 0.000 0.255 58 D C 1.191 177.468 176.300 -0.038 0.000 1.187 58 D CA -0.127 53.821 54.000 -0.086 0.000 0.875 58 D CB 2.207 42.972 40.800 -0.058 0.000 1.136 58 D HN 0.459 nan 8.370 nan 0.000 0.469 59 V N 1.583 121.484 119.914 -0.022 0.000 2.809 59 V HA -0.112 4.005 4.120 -0.005 0.000 0.256 59 V C 1.454 177.572 176.094 0.040 0.000 1.080 59 V CA 1.107 63.418 62.300 0.018 0.000 1.102 59 V CB -0.168 31.658 31.823 0.004 0.000 0.705 59 V HN 0.425 nan 8.190 nan 0.000 0.475 60 D N 0.883 121.322 120.400 0.065 0.000 2.149 60 D HA -0.120 4.518 4.640 -0.005 0.000 0.201 60 D C 1.585 177.916 176.300 0.052 0.000 0.972 60 D CA 1.771 55.828 54.000 0.096 0.000 0.835 60 D CB 0.031 40.922 40.800 0.150 0.000 0.966 60 D HN 0.537 nan 8.370 nan 0.000 0.476 61 D N -0.830 119.588 120.400 0.029 0.000 2.301 61 D HA 0.023 4.660 4.640 -0.005 0.000 0.206 61 D C 0.437 176.738 176.300 0.003 0.000 0.979 61 D CA 0.304 54.313 54.000 0.015 0.000 0.874 61 D CB 0.321 41.124 40.800 0.005 0.000 0.968 61 D HN 0.090 nan 8.370 nan 0.000 0.510 62 C N 1.802 121.099 119.300 -0.005 0.000 3.094 62 C HA 0.278 4.735 4.460 -0.005 0.000 0.262 62 C C 1.673 176.659 174.990 -0.006 0.000 1.459 62 C CA -0.755 58.254 59.018 -0.015 0.000 1.570 62 C CB -0.467 27.245 27.740 -0.047 0.000 2.056 62 C HN 0.210 nan 8.230 nan 0.000 0.499 63 Q N 1.300 121.101 119.800 0.002 0.000 2.170 63 Q HA -0.187 4.150 4.340 -0.005 0.000 0.203 63 Q C 1.809 177.803 176.000 -0.011 0.000 0.976 63 Q CA 1.988 57.791 55.803 0.001 0.000 0.858 63 Q CB 0.155 28.898 28.738 0.008 0.000 0.907 63 Q HN 0.817 nan 8.270 nan 0.000 0.433 64 D N 0.257 120.653 120.400 -0.007 0.000 2.084 64 D HA -0.149 4.488 4.640 -0.005 0.000 0.194 64 D C 1.885 178.177 176.300 -0.013 0.000 0.990 64 D CA 1.206 55.203 54.000 -0.006 0.000 0.826 64 D CB -0.753 40.050 40.800 0.004 0.000 0.971 64 D HN 0.089 nan 8.370 nan 0.000 0.453 65 V N 1.423 121.325 119.914 -0.020 0.000 2.287 65 V HA -0.216 3.901 4.120 -0.005 0.000 0.248 65 V C 2.868 178.931 176.094 -0.052 0.000 1.053 65 V CA 2.025 64.303 62.300 -0.037 0.000 1.027 65 V CB -1.149 30.598 31.823 -0.126 0.000 0.646 65 V HN 0.416 nan 8.190 nan 0.000 0.447 66 A N -0.615 122.172 122.820 -0.055 0.000 1.908 66 A HA -0.258 4.059 4.320 -0.005 0.000 0.218 66 A C 2.566 180.042 177.584 -0.179 0.000 1.181 66 A CA 2.362 54.299 52.037 -0.166 0.000 0.627 66 A CB -0.867 18.081 19.000 -0.086 0.000 0.818 66 A HN 0.478 nan 8.150 nan 0.000 0.445 67 S N -0.480 115.165 115.700 -0.092 0.000 2.348 67 S HA -0.209 4.258 4.470 -0.005 0.000 0.221 67 S C 1.895 176.454 174.600 -0.068 0.000 1.033 67 S CA 1.803 59.960 58.200 -0.071 0.000 1.010 67 S CB -0.374 62.804 63.200 -0.036 0.000 0.891 67 S HN 0.669 nan 8.310 nan 0.000 0.442 68 E N 0.394 120.567 120.200 -0.045 0.000 2.204 68 E HA 0.000 4.348 4.350 -0.005 0.000 0.194 68 E C 1.704 178.295 176.600 -0.015 0.000 0.989 68 E CA 1.052 57.446 56.400 -0.011 0.000 0.824 68 E CB -0.043 29.673 29.700 0.027 0.000 0.756 68 E HN 0.393 nan 8.360 nan 0.000 0.477 69 S N 0.656 116.306 115.700 -0.084 0.000 2.631 69 S HA -0.015 4.452 4.470 -0.005 0.000 0.217 69 S C -0.086 174.389 174.600 -0.208 0.000 0.958 69 S CA 0.063 58.182 58.200 -0.134 0.000 0.920 69 S CB 0.135 63.149 63.200 -0.310 0.000 0.776 69 S HN 0.189 nan 8.310 nan 0.000 0.517 70 E N -0.076 120.027 120.200 -0.163 0.000 2.637 70 E HA -0.143 4.204 4.350 -0.005 0.000 0.265 70 E C -0.393 176.093 176.600 -0.190 0.000 1.073 70 E CA 0.264 56.582 56.400 -0.136 0.000 0.778 70 E CB -2.502 27.149 29.700 -0.081 0.000 1.362 70 E HN 0.341 nan 8.360 nan 0.000 0.413 71 V N 1.088 120.829 119.914 -0.290 0.000 2.637 71 V HA 0.073 4.190 4.120 -0.005 0.000 0.296 71 V C 1.640 177.632 176.094 -0.170 0.000 1.046 71 V CA 1.460 63.574 62.300 -0.311 0.000 1.066 71 V CB 1.209 32.750 31.823 -0.470 0.000 0.968 71 V HN 0.402 nan 8.190 nan 0.000 0.483 72 K N 1.502 121.825 120.400 -0.129 0.000 2.554 72 K HA 0.318 4.635 4.320 -0.005 0.000 0.211 72 K C 0.150 176.721 176.600 -0.049 0.000 1.226 72 K CA 0.072 56.318 56.287 -0.068 0.000 1.025 72 K CB 0.918 33.390 32.500 -0.046 0.000 1.021 72 K HN 0.658 nan 8.250 nan 0.000 0.600 73 S N 0.228 115.881 115.700 -0.078 0.000 2.625 73 S HA 0.778 5.245 4.470 -0.005 0.000 0.271 73 S C -1.262 173.262 174.600 -0.125 0.000 1.161 73 S CA -0.906 57.254 58.200 -0.067 0.000 0.820 73 S CB 1.689 64.865 63.200 -0.039 0.000 1.137 73 S HN 0.080 nan 8.310 nan 0.000 0.470 74 M N 1.821 121.335 119.600 -0.142 0.000 2.378 74 M HA 0.588 5.065 4.480 -0.005 0.000 0.289 74 M C -2.889 173.293 176.300 -0.196 0.000 1.136 74 M CA -1.551 53.615 55.300 -0.222 0.000 0.917 74 M CB 2.518 34.938 32.600 -0.299 0.000 1.669 74 M HN 0.550 nan 8.290 nan 0.000 0.461 75 P HA 0.279 nan 4.420 nan 0.000 0.279 75 P C -1.009 175.985 177.300 -0.510 0.000 1.239 75 P CA -0.248 62.582 63.100 -0.451 0.000 0.789 75 P CB 0.735 32.096 31.700 -0.565 0.000 0.933 76 T N 3.407 117.638 114.554 -0.539 0.000 2.779 76 T HA 0.488 4.835 4.350 -0.005 0.000 0.280 76 T C -0.524 173.823 174.700 -0.589 0.000 0.987 76 T CA -0.036 61.804 62.100 -0.434 0.000 0.966 76 T CB 0.073 68.807 68.868 -0.224 0.000 0.933 76 T HN 0.105 nan 8.240 nan 0.000 0.442 77 F N 2.699 122.448 119.950 -0.335 0.000 2.411 77 F HA 0.444 4.969 4.527 -0.004 0.000 0.352 77 F C 0.830 176.511 175.800 -0.197 0.000 1.123 77 F CA -0.823 56.958 58.000 -0.365 0.000 1.044 77 F CB 1.254 39.909 39.000 -0.574 0.000 1.135 77 F HN 0.325 nan 8.300 nan 0.000 0.461 78 Q N 3.023 122.834 119.800 0.018 0.000 2.342 78 Q HA 0.576 4.913 4.340 -0.005 0.000 0.267 78 Q C -1.534 174.356 176.000 -0.185 0.000 1.038 78 Q CA -0.872 54.969 55.803 0.064 0.000 0.832 78 Q CB 2.665 31.569 28.738 0.276 0.000 1.323 78 Q HN 0.463 nan 8.270 nan 0.000 0.448 79 F N 1.617 121.475 119.950 -0.153 0.000 2.482 79 F HA 0.553 5.077 4.527 -0.005 0.000 0.331 79 F C -0.669 174.918 175.800 -0.354 0.000 1.115 79 F CA -0.579 57.365 58.000 -0.093 0.000 0.955 79 F CB 1.006 39.980 39.000 -0.043 0.000 1.136 79 F HN 0.381 nan 8.300 nan 0.000 0.452 80 F N 1.422 121.455 119.950 0.139 0.000 2.563 80 F HA 0.656 5.180 4.527 -0.005 0.000 0.316 80 F C -0.493 175.334 175.800 0.045 0.000 1.076 80 F CA -1.109 56.935 58.000 0.074 0.000 0.921 80 F CB 2.328 41.333 39.000 0.009 0.000 1.209 80 F HN 0.190 nan 8.300 nan 0.000 0.462 81 K N 1.326 121.841 120.400 0.192 0.000 2.443 81 K HA 0.399 4.716 4.320 -0.005 0.000 0.252 81 K C -0.859 175.799 176.600 0.096 0.000 0.933 81 K CA -1.091 55.265 56.287 0.115 0.000 0.792 81 K CB 1.951 34.493 32.500 0.070 0.000 1.185 81 K HN 0.520 nan 8.250 nan 0.000 0.425 82 K N 1.195 121.630 120.400 0.059 0.000 3.156 82 K HA -0.282 4.035 4.320 -0.005 0.000 0.266 82 K C 0.535 177.158 176.600 0.039 0.000 0.966 82 K CA 0.693 56.998 56.287 0.031 0.000 0.719 82 K CB -1.615 30.900 32.500 0.025 0.000 1.333 82 K HN 1.197 nan 8.250 nan 0.000 0.468 83 G N -0.721 108.105 108.800 0.043 0.000 2.184 83 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.264 83 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.264 83 G C -0.220 174.789 174.900 0.182 0.000 0.975 83 G CA 0.537 45.652 45.100 0.026 0.000 0.642 83 G HN 0.312 nan 8.290 nan 0.000 0.536 84 Q N 0.048 119.991 119.800 0.238 0.000 2.312 84 Q HA 0.498 4.835 4.340 -0.005 0.000 0.263 84 Q C -0.000 176.107 176.000 0.178 0.000 0.995 84 Q CA -0.736 55.195 55.803 0.213 0.000 0.853 84 Q CB 1.842 30.640 28.738 0.099 0.000 1.300 84 Q HN 0.455 nan 8.270 nan 0.000 0.448 85 K N 1.341 121.755 120.400 0.022 0.000 2.379 85 K HA 0.179 4.496 4.320 -0.005 0.000 0.284 85 K C 0.623 177.125 176.600 -0.164 0.000 1.044 85 K CA 0.039 56.093 56.287 -0.389 0.000 0.974 85 K CB 0.438 32.712 32.500 -0.377 0.000 0.962 85 K HN 0.515 nan 8.250 nan 0.000 0.474 86 V N 0.451 120.275 119.914 -0.149 0.000 3.502 86 V HA 0.475 4.592 4.120 -0.005 0.000 0.288 86 V C 0.329 176.401 176.094 -0.037 0.000 1.461 86 V CA 0.363 62.632 62.300 -0.053 0.000 1.029 86 V CB 0.417 32.231 31.823 -0.015 0.000 0.843 86 V HN 0.729 nan 8.190 nan 0.000 0.438 87 G N -0.206 108.593 108.800 -0.002 0.000 2.646 87 G HA2 0.654 4.611 3.960 -0.005 0.000 0.291 87 G HA3 0.654 4.611 3.960 -0.005 0.000 0.291 87 G C -1.835 173.207 174.900 0.237 0.000 1.445 87 G CA -0.118 45.007 45.100 0.041 0.000 0.814 87 G HN 0.437 nan 8.290 nan 0.000 0.495 88 E N -0.912 119.451 120.200 0.271 0.000 2.552 88 E HA 0.511 4.858 4.350 -0.005 0.000 0.297 88 E C -1.802 175.016 176.600 0.363 0.000 1.038 88 E CA -0.856 55.735 56.400 0.318 0.000 0.856 88 E CB 1.590 31.371 29.700 0.135 0.000 1.222 88 E HN 0.993 nan 8.360 nan 0.000 0.422 89 F N 0.213 120.340 119.950 0.296 0.000 2.745 89 F HA 0.834 5.358 4.527 -0.005 0.000 0.316 89 F C -1.361 174.589 175.800 0.250 0.000 1.155 89 F CA -0.696 57.433 58.000 0.214 0.000 0.937 89 F CB 1.574 40.685 39.000 0.185 0.000 1.361 89 F HN 0.214 nan 8.300 nan 0.000 0.472 90 S N -0.240 115.582 115.700 0.203 0.000 2.600 90 S HA 0.926 5.394 4.470 -0.005 0.000 0.300 90 S C -0.346 174.445 174.600 0.319 0.000 1.087 90 S CA -0.292 57.955 58.200 0.079 0.000 0.965 90 S CB 1.458 64.676 63.200 0.029 0.000 1.089 90 S HN 1.825 nan 8.310 nan 0.000 0.496 91 G N 0.297 109.226 108.800 0.215 0.000 2.587 91 G HA2 0.331 4.288 3.960 -0.005 0.000 0.686 91 G HA3 0.331 4.288 3.960 -0.005 0.000 0.686 91 G C -0.372 174.765 174.900 0.395 0.000 1.236 91 G CA -0.504 44.751 45.100 0.258 0.000 0.820 91 G HN 1.221 nan 8.290 nan 0.000 0.645 92 A N 0.995 123.976 122.820 0.270 0.000 3.063 92 A HA 0.524 4.841 4.320 -0.005 0.000 0.263 92 A C 0.651 178.372 177.584 0.228 0.000 1.736 92 A CA 0.160 52.366 52.037 0.281 0.000 1.408 92 A CB -0.385 18.713 19.000 0.163 0.000 1.108 92 A HN 0.944 nan 8.150 nan 0.000 0.621 93 N N 1.475 120.356 118.700 0.302 0.000 2.621 93 N HA 0.127 4.864 4.740 -0.005 0.000 0.237 93 N C 0.875 176.448 175.510 0.105 0.000 0.997 93 N CA -0.304 52.834 53.050 0.147 0.000 0.918 93 N CB 1.196 39.749 38.487 0.111 0.000 1.122 93 N HN 0.559 nan 8.380 nan 0.000 0.510 94 K N 2.254 122.634 120.400 -0.033 0.000 2.148 94 K HA -0.025 4.292 4.320 -0.005 0.000 0.204 94 K C 0.882 177.512 176.600 0.049 0.000 1.050 94 K CA 1.348 57.581 56.287 -0.090 0.000 0.942 94 K CB 0.227 32.030 32.500 -1.161 0.000 0.724 94 K HN 0.232 nan 8.250 nan 0.000 0.446 95 E N 1.359 121.534 120.200 -0.042 0.000 2.072 95 E HA -0.097 4.250 4.350 -0.005 0.000 0.191 95 E C 1.843 178.411 176.600 -0.054 0.000 0.985 95 E CA 1.161 57.552 56.400 -0.015 0.000 0.801 95 E CB -0.029 29.643 29.700 -0.046 0.000 0.750 95 E HN 0.402 nan 8.360 nan 0.000 0.452 96 K N 0.344 120.652 120.400 -0.154 0.000 2.097 96 K HA -0.130 4.187 4.320 -0.005 0.000 0.205 96 K C 2.006 178.397 176.600 -0.349 0.000 1.050 96 K CA 0.701 56.761 56.287 -0.378 0.000 0.938 96 K CB -0.086 32.008 32.500 -0.676 0.000 0.718 96 K HN 0.070 nan 8.250 nan 0.000 0.442 97 L N 1.948 123.143 121.223 -0.047 0.000 1.989 97 L HA -0.183 4.154 4.340 -0.005 0.000 0.211 97 L C 2.156 179.122 176.870 0.159 0.000 1.071 97 L CA 2.005 56.988 54.840 0.238 0.000 0.749 97 L CB -0.649 41.547 42.059 0.228 0.000 0.890 97 L HN 0.274 nan 8.230 nan 0.000 0.431 98 E N -0.862 119.430 120.200 0.154 0.000 2.072 98 E HA -0.204 4.144 4.350 -0.005 0.000 0.191 98 E C 2.087 178.668 176.600 -0.032 0.000 0.985 98 E CA 1.070 57.516 56.400 0.076 0.000 0.801 98 E CB -0.189 29.641 29.700 0.216 0.000 0.750 98 E HN 0.617 nan 8.360 nan 0.000 0.452 99 A N 0.162 122.957 122.820 -0.042 0.000 1.933 99 A HA -0.167 4.150 4.320 -0.005 0.000 0.218 99 A C 2.341 179.838 177.584 -0.145 0.000 1.175 99 A CA 1.966 53.951 52.037 -0.087 0.000 0.628 99 A CB -0.853 18.085 19.000 -0.103 0.000 0.814 99 A HN 0.325 nan 8.150 nan 0.000 0.444 100 T N 0.394 114.835 114.554 -0.189 0.000 2.737 100 T HA -0.088 4.259 4.350 -0.005 0.000 0.265 100 T C 1.802 176.308 174.700 -0.323 0.000 1.038 100 T CA 1.452 63.357 62.100 -0.325 0.000 1.144 100 T CB -0.430 68.151 68.868 -0.479 0.000 0.866 100 T HN 0.431 nan 8.240 nan 0.000 0.434 101 I N 1.608 122.075 120.570 -0.173 0.000 2.118 101 I HA -0.260 3.907 4.170 -0.005 0.000 0.241 101 I C 2.290 178.289 176.117 -0.196 0.000 1.070 101 I CA 1.566 62.769 61.300 -0.161 0.000 1.327 101 I CB -0.480 37.346 38.000 -0.291 0.000 1.034 101 I HN 0.252 nan 8.210 nan 0.000 0.405 102 N N 0.304 118.890 118.700 -0.190 0.000 2.244 102 N HA -0.213 4.524 4.740 -0.005 0.000 0.183 102 N C 1.731 177.194 175.510 -0.078 0.000 1.016 102 N CA 1.239 54.227 53.050 -0.104 0.000 0.866 102 N CB -0.100 38.361 38.487 -0.042 0.000 0.980 102 N HN 0.524 nan 8.380 nan 0.000 0.430 103 E N 0.836 120.971 120.200 -0.107 0.000 2.274 103 E HA -0.116 4.231 4.350 -0.005 0.000 0.194 103 E C 1.321 177.865 176.600 -0.092 0.000 0.996 103 E CA 0.759 57.102 56.400 -0.094 0.000 0.840 103 E CB -0.137 29.499 29.700 -0.107 0.000 0.772 103 E HN 0.415 nan 8.360 nan 0.000 0.491 104 L N 1.549 122.704 121.223 -0.114 0.000 2.567 104 L HA 0.166 4.503 4.340 -0.005 0.000 0.225 104 L C 1.082 177.928 176.870 -0.040 0.000 1.119 104 L CA -0.269 54.519 54.840 -0.087 0.000 0.871 104 L CB 0.640 42.627 42.059 -0.119 0.000 1.036 104 L HN 0.099 nan 8.230 nan 0.000 0.459 105 V N 0.000 119.895 119.914 -0.032 0.000 2.409 105 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 105 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 105 V CB 0.000 31.832 31.823 0.014 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556