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 2zom_1_C DATA FIRST_RESID 5 DATA SEQUENCE STTVPSIVVY VTVPNKEAGK RLAGSIISEK LAACVNIVPG IESVYWWEGK DATA SEQUENCE VQTDAEELLI IKTRESLLDA LTEHVKANHE YDVPEVIALP IKGGNLKYLE DATA SEQUENCE WLKNSTRES 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.601 174.600 0.002 0.000 1.055 5 S CA 0.000 58.202 58.200 0.004 0.000 1.107 5 S CB 0.000 63.205 63.200 0.008 0.000 0.593 6 T N -1.243 113.315 114.554 0.007 0.000 3.081 6 T HA 0.446 4.795 4.350 -0.002 0.000 0.250 6 T C 0.497 175.196 174.700 -0.002 0.000 1.100 6 T CA 0.899 63.003 62.100 0.005 0.000 1.038 6 T CB 0.008 68.885 68.868 0.016 0.000 0.962 6 T HN 0.871 nan 8.240 nan 0.000 0.516 7 T N 0.997 115.549 114.554 -0.004 0.000 4.838 7 T HA 0.168 4.517 4.350 -0.002 0.000 0.168 7 T C -0.546 174.156 174.700 0.003 0.000 0.746 7 T CA -0.456 61.648 62.100 0.007 0.000 1.064 7 T CB 0.117 68.998 68.868 0.022 0.000 0.863 7 T HN 0.296 nan 8.240 nan 0.000 0.466 8 V N 3.696 123.604 119.914 -0.009 0.000 2.843 8 V HA 0.404 4.523 4.120 -0.002 0.000 0.305 8 V C -1.775 174.319 176.094 -0.000 0.000 1.065 8 V CA -1.404 60.890 62.300 -0.009 0.000 1.116 8 V CB 0.679 32.489 31.823 -0.022 0.000 0.968 8 V HN 0.350 nan 8.190 nan 0.000 0.487 9 P HA 0.079 nan 4.420 nan 0.000 0.261 9 P C -0.762 176.543 177.300 0.008 0.000 1.173 9 P CA 0.453 63.558 63.100 0.008 0.000 0.760 9 P CB 0.307 32.009 31.700 0.004 0.000 0.783 10 S N 1.875 117.587 115.700 0.020 0.000 2.715 10 S HA 0.845 5.314 4.470 -0.002 0.000 0.307 10 S C 0.291 174.910 174.600 0.033 0.000 1.119 10 S CA -0.706 57.510 58.200 0.027 0.000 0.937 10 S CB 1.275 64.505 63.200 0.050 0.000 1.150 10 S HN 0.526 nan 8.310 nan 0.000 0.521 11 I N -2.431 118.163 120.570 0.040 0.000 3.195 11 I HA 0.781 4.950 4.170 -0.002 0.000 0.313 11 I C -1.605 174.553 176.117 0.069 0.000 1.237 11 I CA -1.343 59.982 61.300 0.042 0.000 0.963 11 I CB 1.832 39.847 38.000 0.024 0.000 1.278 11 I HN 0.302 nan 8.210 nan 0.000 0.460 12 V N 3.029 122.988 119.914 0.074 0.000 2.409 12 V HA 0.492 4.611 4.120 -0.002 0.000 0.291 12 V C -0.255 175.922 176.094 0.139 0.000 1.020 12 V CA -0.624 61.755 62.300 0.132 0.000 0.848 12 V CB 1.636 33.563 31.823 0.174 0.000 0.990 12 V HN 0.507 nan 8.190 nan 0.000 0.430 13 V N 5.214 125.237 119.914 0.182 0.000 2.417 13 V HA 0.473 4.592 4.120 -0.002 0.000 0.291 13 V C -0.787 175.511 176.094 0.341 0.000 1.024 13 V CA -0.829 61.576 62.300 0.176 0.000 0.861 13 V CB 1.445 33.334 31.823 0.110 0.000 0.985 13 V HN 0.647 nan 8.190 nan 0.000 0.436 14 Y N 3.400 123.721 120.300 0.035 0.000 2.310 14 Y HA 0.711 5.260 4.550 -0.001 0.000 0.326 14 Y C 0.200 176.124 175.900 0.040 0.000 1.151 14 Y CA -1.265 56.858 58.100 0.038 0.000 1.195 14 Y CB 1.757 40.238 38.460 0.034 0.000 1.210 14 Y HN 0.349 nan 8.280 nan 0.000 0.483 15 V N 2.026 122.051 119.914 0.185 0.000 2.777 15 V HA 0.448 4.567 4.120 -0.002 0.000 0.306 15 V C -0.298 175.868 176.094 0.119 0.000 1.112 15 V CA -1.031 61.351 62.300 0.136 0.000 0.917 15 V CB 2.262 34.160 31.823 0.125 0.000 1.018 15 V HN 0.843 nan 8.190 nan 0.000 0.426 16 T N 1.946 116.585 114.554 0.142 0.000 2.940 16 T HA 0.916 5.265 4.350 -0.002 0.000 0.288 16 T C -0.615 174.188 174.700 0.171 0.000 1.033 16 T CA -0.390 61.788 62.100 0.130 0.000 1.033 16 T CB 1.892 70.839 68.868 0.131 0.000 1.079 16 T HN 1.452 nan 8.240 nan 0.000 0.496 17 V N -0.159 119.784 119.914 0.049 0.000 3.114 17 V HA 0.665 4.784 4.120 -0.002 0.000 0.308 17 V C -2.680 173.343 176.094 -0.120 0.000 1.168 17 V CA -2.408 59.809 62.300 -0.139 0.000 1.015 17 V CB 1.549 33.261 31.823 -0.185 0.000 1.050 17 V HN 0.595 nan 8.190 nan 0.000 0.433 18 P HA 0.101 nan 4.420 nan 0.000 0.222 18 P C -0.215 177.064 177.300 -0.035 0.000 1.153 18 P CA 1.186 64.260 63.100 -0.044 0.000 0.798 18 P CB -0.003 31.665 31.700 -0.054 0.000 0.796 19 N N -3.122 115.532 118.700 -0.077 0.000 2.853 19 N HA 0.203 4.942 4.740 -0.002 0.000 0.258 19 N C 0.454 175.933 175.510 -0.052 0.000 1.444 19 N CA -0.997 52.024 53.050 -0.049 0.000 0.837 19 N CB 0.657 39.117 38.487 -0.044 0.000 1.489 19 N HN -0.427 nan 8.380 nan 0.000 0.529 20 K N -0.158 120.220 120.400 -0.036 0.000 2.026 20 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 20 K C 1.324 177.902 176.600 -0.036 0.000 1.048 20 K CA 1.682 57.950 56.287 -0.031 0.000 0.929 20 K CB -0.146 32.341 32.500 -0.021 0.000 0.713 20 K HN 0.742 nan 8.250 nan 0.000 0.439 21 E N -0.073 120.104 120.200 -0.039 0.000 2.077 21 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 21 E C 1.801 178.369 176.600 -0.052 0.000 0.989 21 E CA 1.073 57.450 56.400 -0.038 0.000 0.800 21 E CB -0.108 29.570 29.700 -0.036 0.000 0.746 21 E HN 0.378 nan 8.360 nan 0.000 0.452 22 A N 1.008 123.780 122.820 -0.079 0.000 1.865 22 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 22 A C 2.478 180.003 177.584 -0.098 0.000 1.191 22 A CA 2.051 54.016 52.037 -0.120 0.000 0.623 22 A CB -1.537 17.345 19.000 -0.197 0.000 0.826 22 A HN 0.480 nan 8.150 nan 0.000 0.444 23 G N 0.604 109.355 108.800 -0.081 0.000 2.476 23 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.218 23 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.218 23 G C 1.575 176.460 174.900 -0.024 0.000 1.164 23 G CA 1.347 46.419 45.100 -0.047 0.000 0.768 23 G HN 0.650 nan 8.290 nan 0.000 0.560 24 K N 0.576 120.962 120.400 -0.023 0.000 2.155 24 K HA 0.012 4.331 4.320 -0.002 0.000 0.203 24 K C 2.396 178.994 176.600 -0.003 0.000 1.052 24 K CA 0.683 56.965 56.287 -0.009 0.000 0.948 24 K CB -0.307 32.188 32.500 -0.008 0.000 0.728 24 K HN 0.291 nan 8.250 nan 0.000 0.448 25 R N 0.937 121.429 120.500 -0.013 0.000 2.073 25 R HA 0.094 4.433 4.340 -0.002 0.000 0.229 25 R C 2.571 178.881 176.300 0.016 0.000 1.120 25 R CA 0.560 56.658 56.100 -0.004 0.000 0.967 25 R CB -0.523 29.764 30.300 -0.020 0.000 0.862 25 R HN 0.122 nan 8.270 nan 0.000 0.436 26 L N 0.843 122.070 121.223 0.008 0.000 2.046 26 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 26 L C 2.502 179.417 176.870 0.075 0.000 1.077 26 L CA 1.319 56.190 54.840 0.052 0.000 0.747 26 L CB -0.444 41.632 42.059 0.029 0.000 0.896 26 L HN 0.231 nan 8.230 nan 0.000 0.432 27 A N -0.289 122.557 122.820 0.042 0.000 1.940 27 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 27 A C 2.263 179.868 177.584 0.035 0.000 1.176 27 A CA 1.701 53.761 52.037 0.038 0.000 0.631 27 A CB -1.151 17.866 19.000 0.028 0.000 0.814 27 A HN 0.522 nan 8.150 nan 0.000 0.446 28 G N -0.045 108.775 108.800 0.034 0.000 2.404 28 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.215 28 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.215 28 G C 1.962 176.881 174.900 0.032 0.000 1.174 28 G CA 1.660 46.777 45.100 0.029 0.000 0.780 28 G HN 0.755 nan 8.290 nan 0.000 0.537 29 S N 0.851 116.593 115.700 0.069 0.000 2.368 29 S HA -0.043 4.426 4.470 -0.002 0.000 0.225 29 S C 2.312 176.887 174.600 -0.042 0.000 1.030 29 S CA 1.040 59.299 58.200 0.099 0.000 0.999 29 S CB -0.411 62.962 63.200 0.287 0.000 0.844 29 S HN 0.328 nan 8.310 nan 0.000 0.459 30 I N 1.462 122.010 120.570 -0.037 0.000 2.118 30 I HA -0.181 3.988 4.170 -0.002 0.000 0.241 30 I C 2.301 178.341 176.117 -0.129 0.000 1.070 30 I CA 1.301 62.501 61.300 -0.167 0.000 1.327 30 I CB -0.380 37.595 38.000 -0.042 0.000 1.034 30 I HN 0.272 nan 8.210 nan 0.000 0.405 31 I N 0.060 120.596 120.570 -0.057 0.000 2.252 31 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 31 I C 2.669 178.756 176.117 -0.049 0.000 1.102 31 I CA 1.414 62.689 61.300 -0.042 0.000 1.385 31 I CB -1.199 36.801 38.000 -0.000 0.000 1.064 31 I HN 0.161 nan 8.210 nan 0.000 0.414 32 S N 0.558 116.235 115.700 -0.038 0.000 2.345 32 S HA -0.133 4.336 4.470 -0.002 0.000 0.220 32 S C 1.594 176.162 174.600 -0.052 0.000 1.031 32 S CA 0.979 59.161 58.200 -0.030 0.000 0.996 32 S CB -0.236 62.958 63.200 -0.009 0.000 0.882 32 S HN 0.482 nan 8.310 nan 0.000 0.445 33 E N 0.887 121.036 120.200 -0.084 0.000 2.515 33 E HA -0.027 4.322 4.350 -0.002 0.000 0.201 33 E C 0.368 176.900 176.600 -0.112 0.000 1.071 33 E CA 0.149 56.487 56.400 -0.103 0.000 0.880 33 E CB -0.120 29.477 29.700 -0.171 0.000 0.828 33 E HN 0.363 nan 8.360 nan 0.000 0.540 34 K N -0.168 120.167 120.400 -0.107 0.000 3.209 34 K HA -0.199 4.120 4.320 -0.002 0.000 0.289 34 K C 0.586 177.112 176.600 -0.122 0.000 1.191 34 K CA 0.171 56.392 56.287 -0.109 0.000 0.851 34 K CB -1.371 31.073 32.500 -0.094 0.000 1.242 34 K HN 0.182 nan 8.250 nan 0.000 0.480 35 L N -0.683 120.455 121.223 -0.142 0.000 2.554 35 L HA 0.186 4.525 4.340 -0.002 0.000 0.226 35 L C 0.804 177.613 176.870 -0.101 0.000 1.137 35 L CA 0.601 55.363 54.840 -0.130 0.000 0.863 35 L CB 0.239 42.190 42.059 -0.181 0.000 0.985 35 L HN 0.358 nan 8.230 nan 0.000 0.451 36 A N -1.297 121.461 122.820 -0.102 0.000 2.594 36 A HA 0.714 5.033 4.320 -0.002 0.000 0.295 36 A C 0.408 177.919 177.584 -0.120 0.000 1.071 36 A CA 0.010 51.998 52.037 -0.082 0.000 0.685 36 A CB 1.076 20.058 19.000 -0.030 0.000 1.285 36 A HN -0.045 nan 8.150 nan 0.000 0.405 37 A N -0.379 122.340 122.820 -0.169 0.000 2.066 37 A HA 0.383 4.702 4.320 -0.002 0.000 0.218 37 A C 0.882 178.443 177.584 -0.040 0.000 1.157 37 A CA 1.335 53.188 52.037 -0.307 0.000 0.670 37 A CB -0.670 17.972 19.000 -0.597 0.000 0.804 37 A HN 2.225 nan 8.150 nan 0.000 0.453 38 C N -1.817 117.525 119.300 0.070 0.000 3.259 38 C HA 0.464 4.923 4.460 -0.002 0.000 0.431 38 C C -1.875 173.200 174.990 0.141 0.000 0.967 38 C CA -0.575 58.558 59.018 0.192 0.000 1.175 38 C CB 0.440 28.403 27.740 0.372 0.000 1.566 38 C HN 0.327 nan 8.230 nan 0.000 0.615 39 V N 7.107 127.091 119.914 0.116 0.000 2.525 39 V HA 0.532 4.651 4.120 -0.002 0.000 0.299 39 V C -0.592 175.540 176.094 0.063 0.000 1.034 39 V CA -0.471 61.877 62.300 0.080 0.000 0.863 39 V CB 1.941 33.798 31.823 0.057 0.000 0.999 39 V HN 0.843 nan 8.190 nan 0.000 0.423 40 N N 5.029 123.757 118.700 0.046 0.000 2.438 40 N HA 0.610 5.349 4.740 -0.002 0.000 0.282 40 N C -0.829 174.676 175.510 -0.008 0.000 1.037 40 N CA -0.300 52.761 53.050 0.017 0.000 0.942 40 N CB 2.488 40.978 38.487 0.006 0.000 1.136 40 N HN 0.549 nan 8.380 nan 0.000 0.481 41 I N 1.486 122.049 120.570 -0.011 0.000 2.378 41 I HA 0.293 4.462 4.170 -0.002 0.000 0.291 41 I C -0.306 175.793 176.117 -0.030 0.000 0.992 41 I CA -1.002 60.285 61.300 -0.021 0.000 1.154 41 I CB 1.836 39.829 38.000 -0.010 0.000 1.315 41 I HN -0.029 nan 8.210 nan 0.000 0.448 42 V N 8.267 128.154 119.914 -0.044 0.000 2.313 42 V HA 0.308 4.427 4.120 -0.002 0.000 0.278 42 V C -1.858 174.217 176.094 -0.031 0.000 1.017 42 V CA -1.432 60.842 62.300 -0.044 0.000 0.823 42 V CB 1.212 32.994 31.823 -0.068 0.000 1.010 42 V HN 0.604 nan 8.190 nan 0.000 0.443 43 P HA 0.216 nan 4.420 nan 0.000 0.279 43 P C 0.827 178.120 177.300 -0.011 0.000 1.282 43 P CA 0.442 63.533 63.100 -0.016 0.000 0.788 43 P CB 0.827 32.519 31.700 -0.013 0.000 1.139 44 G N -0.339 108.457 108.800 -0.007 0.000 2.296 44 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.282 44 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.282 44 G C 0.372 175.273 174.900 0.002 0.000 1.014 44 G CA -0.251 44.848 45.100 -0.002 0.000 0.812 44 G HN 0.403 nan 8.290 nan 0.000 0.508 45 I N 0.154 120.727 120.570 0.004 0.000 2.813 45 I HA 0.234 4.403 4.170 -0.002 0.000 0.287 45 I C 0.783 176.913 176.117 0.022 0.000 1.196 45 I CA -0.339 60.968 61.300 0.012 0.000 1.421 45 I CB 0.986 38.994 38.000 0.014 0.000 1.365 45 I HN 0.454 nan 8.210 nan 0.000 0.591 46 E N 3.527 123.744 120.200 0.028 0.000 2.187 46 E HA 0.474 4.823 4.350 -0.002 0.000 0.268 46 E C -1.349 175.285 176.600 0.057 0.000 0.896 46 E CA -0.435 55.987 56.400 0.036 0.000 0.766 46 E CB 1.299 31.014 29.700 0.025 0.000 1.142 46 E HN 0.576 nan 8.360 nan 0.000 0.408 47 S N 2.304 118.053 115.700 0.081 0.000 2.482 47 S HA 0.517 4.986 4.470 -0.002 0.000 0.303 47 S C -1.052 173.667 174.600 0.199 0.000 1.091 47 S CA -0.701 57.572 58.200 0.120 0.000 1.057 47 S CB 1.670 64.926 63.200 0.093 0.000 1.031 47 S HN 0.387 nan 8.310 nan 0.000 0.485 48 V N 4.549 124.600 119.914 0.227 0.000 2.531 48 V HA 0.684 4.803 4.120 -0.002 0.000 0.301 48 V C -1.269 175.047 176.094 0.370 0.000 1.034 48 V CA -0.757 61.678 62.300 0.226 0.000 0.865 48 V CB 0.690 32.579 31.823 0.110 0.000 0.995 48 V HN 0.907 nan 8.190 nan 0.000 0.424 49 Y N 1.300 121.619 120.300 0.031 0.000 2.638 49 Y HA 0.623 5.172 4.550 -0.002 0.000 0.335 49 Y C -1.311 174.669 175.900 0.133 0.000 1.155 49 Y CA -2.308 55.856 58.100 0.106 0.000 1.046 49 Y CB 1.297 39.816 38.460 0.099 0.000 1.303 49 Y HN 0.665 nan 8.280 nan 0.000 0.460 50 W N 4.581 125.937 121.300 0.093 0.000 2.342 50 W HA 0.464 5.123 4.660 -0.002 0.000 0.310 50 W C -1.910 174.714 176.519 0.175 0.000 1.128 50 W CA -0.640 56.729 57.345 0.040 0.000 1.322 50 W CB 1.249 30.753 29.460 0.073 0.000 1.251 50 W HN 0.828 nan 8.180 nan 0.000 0.439 51 W N 7.018 128.111 121.300 -0.346 0.000 3.256 51 W HA 0.365 5.024 4.660 -0.001 0.000 0.324 51 W C -0.281 176.077 176.519 -0.268 0.000 1.196 51 W CA -2.191 55.065 57.345 -0.149 0.000 1.206 51 W CB 0.185 29.674 29.460 0.049 0.000 1.385 51 W HN 0.647 nan 8.180 nan 0.000 0.522 52 E N 3.233 123.601 120.200 0.280 0.000 2.269 52 E HA -0.097 4.252 4.350 -0.002 0.000 0.223 52 E C 1.291 177.899 176.600 0.012 0.000 1.244 52 E CA 1.722 58.209 56.400 0.146 0.000 0.713 52 E CB -1.124 28.710 29.700 0.224 0.000 1.178 52 E HN 1.472 nan 8.360 nan 0.000 0.370 53 G N -0.373 108.420 108.800 -0.012 0.000 2.205 53 G HA2 -0.423 3.536 3.960 -0.002 0.000 0.261 53 G HA3 -0.423 3.536 3.960 -0.002 0.000 0.261 53 G C 0.379 175.065 174.900 -0.357 0.000 0.980 53 G CA 1.109 46.251 45.100 0.070 0.000 0.632 53 G HN 0.529 nan 8.290 nan 0.000 0.533 54 K N -0.651 119.347 120.400 -0.671 0.000 2.450 54 K HA 0.819 5.138 4.320 -0.002 0.000 0.248 54 K C -0.326 175.405 176.600 -1.449 0.000 1.056 54 K CA -0.882 54.869 56.287 -0.893 0.000 0.974 54 K CB 1.582 33.816 32.500 -0.443 0.000 1.334 54 K HN 0.158 nan 8.250 nan 0.000 0.516 55 V N 1.990 121.356 119.914 -0.913 0.000 2.383 55 V HA 0.158 4.277 4.120 -0.002 0.000 0.275 55 V C -0.274 175.516 176.094 -0.506 0.000 1.036 55 V CA -0.745 61.197 62.300 -0.597 0.000 0.889 55 V CB 0.974 32.647 31.823 -0.249 0.000 0.985 55 V HN 0.558 nan 8.190 nan 0.000 0.459 56 Q N 2.790 122.193 119.800 -0.662 0.000 2.214 56 Q HA 0.616 4.955 4.340 -0.002 0.000 0.251 56 Q C -0.049 175.624 176.000 -0.546 0.000 0.936 56 Q CA -0.183 55.160 55.803 -0.767 0.000 0.894 56 Q CB 2.149 30.065 28.738 -1.370 0.000 1.252 56 Q HN 0.968 nan 8.270 nan 0.000 0.448 57 T N -0.896 113.468 114.554 -0.315 0.000 2.991 57 T HA 0.630 4.979 4.350 -0.002 0.000 0.303 57 T C -1.099 173.580 174.700 -0.035 0.000 1.015 57 T CA -0.941 61.100 62.100 -0.099 0.000 1.007 57 T CB 1.341 70.167 68.868 -0.070 0.000 1.034 57 T HN 0.222 nan 8.240 nan 0.000 0.446 58 D N 1.720 122.159 120.400 0.065 0.000 2.738 58 D HA 0.621 5.260 4.640 -0.002 0.000 0.237 58 D C -0.356 175.977 176.300 0.054 0.000 1.123 58 D CA -0.443 53.589 54.000 0.053 0.000 0.856 58 D CB 1.906 42.762 40.800 0.092 0.000 1.552 58 D HN 0.938 nan 8.370 nan 0.000 0.480 59 A N 2.161 125.002 122.820 0.035 0.000 2.484 59 A HA 0.430 4.749 4.320 -0.002 0.000 0.268 59 A C 0.165 177.776 177.584 0.046 0.000 1.114 59 A CA 0.312 52.368 52.037 0.032 0.000 0.780 59 A CB 0.123 19.133 19.000 0.016 0.000 1.061 59 A HN 0.478 nan 8.150 nan 0.000 0.505 60 E N 1.311 121.537 120.200 0.043 0.000 2.459 60 E HA 0.498 4.847 4.350 -0.002 0.000 0.275 60 E C -1.131 175.481 176.600 0.020 0.000 0.987 60 E CA -0.850 55.578 56.400 0.046 0.000 0.828 60 E CB 1.712 31.460 29.700 0.081 0.000 1.428 60 E HN 0.776 nan 8.360 nan 0.000 0.457 61 E N 0.842 121.049 120.200 0.011 0.000 2.317 61 E HA 0.411 4.760 4.350 -0.002 0.000 0.270 61 E C -1.300 175.297 176.600 -0.005 0.000 0.885 61 E CA -0.999 55.397 56.400 -0.006 0.000 0.760 61 E CB 2.578 32.267 29.700 -0.018 0.000 1.227 61 E HN 0.126 nan 8.360 nan 0.000 0.434 62 L N 2.507 123.713 121.223 -0.029 0.000 2.307 62 L HA 0.423 4.762 4.340 -0.002 0.000 0.284 62 L C -1.402 175.431 176.870 -0.062 0.000 1.023 62 L CA -0.523 54.285 54.840 -0.054 0.000 0.810 62 L CB 0.948 42.936 42.059 -0.120 0.000 1.231 62 L HN 0.447 nan 8.230 nan 0.000 0.423 63 L N 6.393 127.594 121.223 -0.036 0.000 2.307 63 L HA 0.524 4.863 4.340 -0.002 0.000 0.284 63 L C -0.610 176.235 176.870 -0.041 0.000 1.023 63 L CA -0.598 54.229 54.840 -0.021 0.000 0.810 63 L CB 1.697 43.772 42.059 0.028 0.000 1.231 63 L HN 0.570 nan 8.230 nan 0.000 0.423 64 I N 4.671 125.213 120.570 -0.046 0.000 2.355 64 I HA 0.400 4.569 4.170 -0.002 0.000 0.288 64 I C -0.330 175.828 176.117 0.069 0.000 0.999 64 I CA -0.298 60.990 61.300 -0.020 0.000 1.163 64 I CB 1.735 39.674 38.000 -0.101 0.000 1.316 64 I HN 0.431 nan 8.210 nan 0.000 0.454 65 I N 6.039 126.680 120.570 0.119 0.000 2.390 65 I HA 0.317 4.486 4.170 -0.002 0.000 0.283 65 I C -0.478 175.708 176.117 0.116 0.000 1.016 65 I CA -0.957 60.406 61.300 0.105 0.000 1.151 65 I CB 1.078 39.133 38.000 0.092 0.000 1.293 65 I HN 0.384 nan 8.210 nan 0.000 0.458 66 K N 3.893 124.371 120.400 0.130 0.000 2.297 66 K HA 0.614 4.933 4.320 -0.002 0.000 0.286 66 K C -0.076 176.567 176.600 0.073 0.000 1.053 66 K CA -0.051 56.321 56.287 0.143 0.000 0.940 66 K CB 1.313 33.961 32.500 0.247 0.000 1.019 66 K HN 0.623 nan 8.250 nan 0.000 0.475 67 T N 1.155 115.737 114.554 0.047 0.000 2.661 67 T HA 0.390 4.739 4.350 -0.002 0.000 0.305 67 T C -1.162 173.535 174.700 -0.005 0.000 1.441 67 T CA -0.912 61.185 62.100 -0.006 0.000 0.999 67 T CB 0.655 69.515 68.868 -0.014 0.000 1.650 67 T HN 0.554 nan 8.240 nan 0.000 0.489 68 R N 1.312 121.794 120.500 -0.030 0.000 2.539 68 R HA 0.298 4.637 4.340 -0.002 0.000 0.275 68 R C 1.272 177.565 176.300 -0.011 0.000 1.077 68 R CA -0.247 55.839 56.100 -0.023 0.000 1.097 68 R CB 0.504 30.780 30.300 -0.040 0.000 1.018 68 R HN 0.778 nan 8.270 nan 0.000 0.483 69 E N 1.365 121.561 120.200 -0.006 0.000 2.077 69 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 69 E C 1.160 177.756 176.600 -0.007 0.000 0.989 69 E CA 1.732 58.131 56.400 -0.003 0.000 0.800 69 E CB 0.175 29.874 29.700 -0.001 0.000 0.746 69 E HN 0.657 nan 8.360 nan 0.000 0.452 70 S N 1.107 116.800 115.700 -0.012 0.000 2.407 70 S HA -0.261 4.208 4.470 -0.002 0.000 0.244 70 S C 1.831 176.423 174.600 -0.014 0.000 1.077 70 S CA 1.818 60.010 58.200 -0.015 0.000 1.159 70 S CB -0.625 62.562 63.200 -0.022 0.000 1.045 70 S HN 0.332 nan 8.310 nan 0.000 0.438 71 L N 1.232 122.444 121.223 -0.019 0.000 2.599 71 L HA 0.141 4.480 4.340 -0.002 0.000 0.230 71 L C 2.052 178.919 176.870 -0.006 0.000 1.141 71 L CA -0.072 54.757 54.840 -0.019 0.000 0.877 71 L CB -0.520 41.519 42.059 -0.034 0.000 1.009 71 L HN 0.190 nan 8.230 nan 0.000 0.447 72 L N 0.175 121.398 121.223 -0.000 0.000 2.129 72 L HA -0.238 4.101 4.340 -0.002 0.000 0.212 72 L C 1.870 178.748 176.870 0.014 0.000 1.087 72 L CA 1.877 56.722 54.840 0.009 0.000 0.757 72 L CB -0.552 41.511 42.059 0.007 0.000 0.896 72 L HN 0.241 nan 8.230 nan 0.000 0.434 73 D N -0.187 120.218 120.400 0.009 0.000 2.085 73 D HA -0.063 4.576 4.640 -0.002 0.000 0.199 73 D C 2.226 178.540 176.300 0.023 0.000 0.981 73 D CA 1.594 55.602 54.000 0.013 0.000 0.834 73 D CB -0.377 40.427 40.800 0.008 0.000 0.992 73 D HN 0.431 nan 8.370 nan 0.000 0.457 74 A N 1.169 123.998 122.820 0.016 0.000 1.948 74 A HA -0.158 4.161 4.320 -0.002 0.000 0.220 74 A C 2.295 179.909 177.584 0.050 0.000 1.177 74 A CA 1.015 53.066 52.037 0.024 0.000 0.636 74 A CB -0.867 18.133 19.000 0.001 0.000 0.815 74 A HN 0.258 nan 8.150 nan 0.000 0.449 75 L N -0.708 120.537 121.223 0.036 0.000 2.027 75 L HA -0.154 4.185 4.340 -0.002 0.000 0.206 75 L C 2.666 179.599 176.870 0.104 0.000 1.074 75 L CA 2.156 57.032 54.840 0.061 0.000 0.745 75 L CB -0.553 41.527 42.059 0.035 0.000 0.898 75 L HN 0.440 nan 8.230 nan 0.000 0.433 76 T N -0.932 113.661 114.554 0.065 0.000 2.777 76 T HA -0.184 4.165 4.350 -0.002 0.000 0.266 76 T C 1.619 176.352 174.700 0.055 0.000 1.040 76 T CA 1.150 63.282 62.100 0.052 0.000 1.141 76 T CB -0.159 68.727 68.868 0.030 0.000 0.868 76 T HN 0.374 nan 8.240 nan 0.000 0.444 77 E N 0.456 120.691 120.200 0.059 0.000 2.021 77 E HA -0.263 4.086 4.350 -0.002 0.000 0.200 77 E C 2.123 178.766 176.600 0.071 0.000 1.015 77 E CA 1.815 58.248 56.400 0.056 0.000 0.824 77 E CB -0.292 29.444 29.700 0.059 0.000 0.762 77 E HN 0.588 nan 8.360 nan 0.000 0.454 78 H N 0.312 119.391 119.070 0.015 0.000 2.353 78 H HA -0.138 4.417 4.556 -0.002 0.000 0.298 78 H C 2.014 177.363 175.328 0.035 0.000 1.103 78 H CA 1.979 58.039 56.048 0.021 0.000 1.293 78 H CB -0.153 29.619 29.762 0.016 0.000 1.372 78 H HN -0.038 nan 8.280 nan 0.000 0.501 79 V N 0.624 120.604 119.914 0.109 0.000 2.287 79 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 79 V C 2.301 178.408 176.094 0.022 0.000 1.053 79 V CA 2.375 64.719 62.300 0.073 0.000 1.027 79 V CB -0.435 31.444 31.823 0.093 0.000 0.646 79 V HN 0.435 nan 8.190 nan 0.000 0.447 80 K N 0.318 120.717 120.400 -0.001 0.000 2.002 80 K HA -0.103 4.216 4.320 -0.002 0.000 0.209 80 K C 2.375 178.974 176.600 -0.002 0.000 1.048 80 K CA 1.487 57.774 56.287 -0.001 0.000 0.930 80 K CB -0.658 31.840 32.500 -0.003 0.000 0.714 80 K HN 0.427 nan 8.250 nan 0.000 0.438 81 A N 2.006 124.801 122.820 -0.042 0.000 1.896 81 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 81 A C 0.903 178.431 177.584 -0.092 0.000 1.206 81 A CA 2.168 54.163 52.037 -0.071 0.000 0.647 81 A CB -0.845 18.089 19.000 -0.111 0.000 0.828 81 A HN 0.449 nan 8.150 nan 0.000 0.455 82 N N -0.394 118.207 118.700 -0.165 0.000 3.209 82 N HA 0.237 4.976 4.740 -0.002 0.000 0.309 82 N C -0.546 174.947 175.510 -0.028 0.000 1.384 82 N CA 0.022 52.991 53.050 -0.135 0.000 1.173 82 N CB 0.275 38.606 38.487 -0.260 0.000 1.460 82 N HN 0.523 nan 8.380 nan 0.000 0.534 83 H N 0.170 119.185 119.070 -0.092 0.000 3.042 83 H HA 0.072 4.627 4.556 -0.001 0.000 0.345 83 H C 0.260 175.543 175.328 -0.076 0.000 1.052 83 H CA -0.388 55.600 56.048 -0.101 0.000 1.311 83 H CB 1.413 31.124 29.762 -0.086 0.000 1.810 83 H HN 0.292 nan 8.280 nan 0.000 0.505 84 E N 3.691 123.793 120.200 -0.162 0.000 2.097 84 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 84 E C -0.200 176.559 176.600 0.264 0.000 1.000 84 E CA 1.201 57.598 56.400 -0.004 0.000 0.804 84 E CB 0.160 29.793 29.700 -0.112 0.000 0.740 84 E HN 0.315 nan 8.360 nan 0.000 0.454 85 Y N 1.649 122.170 120.300 0.369 0.000 2.426 85 Y HA -0.028 4.521 4.550 -0.001 0.000 0.344 85 Y C 1.455 177.444 175.900 0.149 0.000 1.256 85 Y CA -0.654 57.600 58.100 0.257 0.000 1.451 85 Y CB 0.215 38.810 38.460 0.225 0.000 1.342 85 Y HN 0.020 nan 8.280 nan 0.000 0.600 86 D N 0.470 121.031 120.400 0.268 0.000 2.120 86 D HA -0.031 4.608 4.640 -0.002 0.000 0.202 86 D C 0.063 176.410 176.300 0.079 0.000 0.972 86 D CA 1.327 55.403 54.000 0.127 0.000 0.837 86 D CB 0.201 41.043 40.800 0.071 0.000 0.989 86 D HN 0.201 nan 8.370 nan 0.000 0.469 87 V N 4.065 124.027 119.914 0.080 0.000 2.204 87 V HA 0.215 4.334 4.120 -0.002 0.000 0.264 87 V C -2.238 173.871 176.094 0.025 0.000 1.106 87 V CA -1.224 61.095 62.300 0.031 0.000 0.947 87 V CB 0.573 32.405 31.823 0.015 0.000 1.164 87 V HN 0.018 nan 8.190 nan 0.000 0.461 88 P HA 0.228 nan 4.420 nan 0.000 0.281 88 P C -0.125 177.105 177.300 -0.116 0.000 1.252 88 P CA -0.262 62.699 63.100 -0.233 0.000 0.778 88 P CB 1.175 32.405 31.700 -0.784 0.000 0.895 89 E N 2.320 122.500 120.200 -0.033 0.000 2.415 89 E HA 0.230 4.579 4.350 -0.002 0.000 0.260 89 E C -0.839 175.772 176.600 0.018 0.000 1.016 89 E CA -0.443 55.966 56.400 0.014 0.000 0.924 89 E CB 0.300 30.035 29.700 0.059 0.000 0.961 89 E HN 0.305 nan 8.360 nan 0.000 0.459 90 V N 6.297 126.225 119.914 0.023 0.000 2.653 90 V HA 0.514 4.633 4.120 -0.002 0.000 0.298 90 V C -1.024 175.088 176.094 0.031 0.000 1.097 90 V CA -0.616 61.710 62.300 0.043 0.000 0.908 90 V CB 1.160 33.004 31.823 0.036 0.000 1.024 90 V HN 0.662 nan 8.190 nan 0.000 0.435 91 I N 3.926 124.515 120.570 0.032 0.000 2.582 91 I HA 1.009 5.178 4.170 -0.002 0.000 0.292 91 I C -0.209 175.880 176.117 -0.047 0.000 1.066 91 I CA -0.832 60.455 61.300 -0.021 0.000 1.053 91 I CB 2.067 40.036 38.000 -0.051 0.000 1.241 91 I HN 0.841 nan 8.210 nan 0.000 0.421 92 A N 6.841 129.632 122.820 -0.049 0.000 2.325 92 A HA 0.918 5.237 4.320 -0.002 0.000 0.333 92 A C -0.841 176.694 177.584 -0.082 0.000 1.155 92 A CA -0.673 51.338 52.037 -0.043 0.000 0.814 92 A CB 1.381 20.374 19.000 -0.011 0.000 1.206 92 A HN 0.769 nan 8.150 nan 0.000 0.482 93 L N 2.626 123.799 121.223 -0.082 0.000 2.381 93 L HA 0.553 4.892 4.340 -0.002 0.000 0.268 93 L C -2.424 174.430 176.870 -0.026 0.000 0.997 93 L CA -2.036 52.755 54.840 -0.083 0.000 0.818 93 L CB 2.671 44.643 42.059 -0.145 0.000 1.310 93 L HN 0.490 nan 8.230 nan 0.000 0.416 94 P HA 0.318 nan 4.420 nan 0.000 0.284 94 P C -0.834 176.477 177.300 0.017 0.000 1.253 94 P CA -0.212 62.889 63.100 0.003 0.000 0.800 94 P CB 1.402 33.101 31.700 -0.001 0.000 0.961 95 I N 3.110 123.699 120.570 0.031 0.000 2.304 95 I HA 0.244 4.413 4.170 -0.002 0.000 0.291 95 I C 0.919 177.057 176.117 0.036 0.000 1.018 95 I CA -0.310 61.016 61.300 0.044 0.000 1.260 95 I CB 0.856 38.897 38.000 0.069 0.000 1.390 95 I HN 0.173 nan 8.210 nan 0.000 0.475 96 K N 5.516 125.934 120.400 0.030 0.000 2.432 96 K HA 0.564 4.883 4.320 -0.002 0.000 0.226 96 K C -0.077 176.540 176.600 0.028 0.000 1.057 96 K CA -0.101 56.201 56.287 0.026 0.000 1.034 96 K CB 0.754 33.264 32.500 0.017 0.000 1.561 96 K HN 0.858 nan 8.250 nan 0.000 0.492 97 G N 0.766 109.588 108.800 0.036 0.000 2.712 97 G HA2 0.232 4.191 3.960 -0.002 0.000 0.683 97 G HA3 0.232 4.191 3.960 -0.002 0.000 0.683 97 G C -0.091 174.837 174.900 0.046 0.000 1.320 97 G CA -0.686 44.437 45.100 0.038 0.000 0.847 97 G HN 0.932 nan 8.290 nan 0.000 0.553 98 G N -0.841 107.986 108.800 0.045 0.000 2.356 98 G HA2 0.477 4.436 3.960 -0.002 0.000 0.266 98 G HA3 0.477 4.436 3.960 -0.002 0.000 0.266 98 G C -0.434 174.496 174.900 0.050 0.000 1.312 98 G CA 0.258 45.384 45.100 0.043 0.000 0.922 98 G HN 1.594 nan 8.290 nan 0.000 0.480 99 N N 0.883 119.616 118.700 0.054 0.000 2.402 99 N HA 0.170 4.909 4.740 -0.002 0.000 0.259 99 N C 1.815 177.407 175.510 0.135 0.000 1.167 99 N CA -0.338 52.757 53.050 0.074 0.000 0.949 99 N CB 0.610 39.129 38.487 0.054 0.000 1.212 99 N HN 0.578 nan 8.380 nan 0.000 0.493 100 L N 5.604 126.886 121.223 0.099 0.000 2.011 100 L HA -0.273 4.066 4.340 -0.002 0.000 0.225 100 L C 2.157 179.102 176.870 0.125 0.000 1.084 100 L CA 2.028 56.927 54.840 0.099 0.000 0.791 100 L CB -0.679 41.420 42.059 0.066 0.000 0.898 100 L HN 0.538 nan 8.230 nan 0.000 0.440 101 K N -1.806 118.664 120.400 0.118 0.000 2.160 101 K HA -0.265 4.054 4.320 -0.002 0.000 0.206 101 K C 2.084 178.803 176.600 0.197 0.000 1.047 101 K CA 1.983 58.346 56.287 0.127 0.000 0.930 101 K CB -0.593 31.964 32.500 0.094 0.000 0.720 101 K HN 0.611 nan 8.250 nan 0.000 0.450 102 Y N 0.093 120.458 120.300 0.108 0.000 2.263 102 Y HA -0.053 4.496 4.550 -0.002 0.000 0.292 102 Y C 1.412 177.470 175.900 0.263 0.000 1.130 102 Y CA 1.284 59.493 58.100 0.182 0.000 1.179 102 Y CB 0.113 38.638 38.460 0.108 0.000 0.998 102 Y HN -0.038 nan 8.280 nan 0.000 0.532 103 L N -0.075 121.324 121.223 0.293 0.000 2.217 103 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 103 L C 2.135 179.039 176.870 0.058 0.000 1.107 103 L CA 1.270 56.211 54.840 0.169 0.000 0.783 103 L CB -0.366 41.793 42.059 0.167 0.000 0.919 103 L HN 0.306 nan 8.230 nan 0.000 0.442 104 E N -0.731 119.518 120.200 0.081 0.000 2.028 104 E HA -0.262 4.087 4.350 -0.002 0.000 0.190 104 E C 1.850 178.452 176.600 0.004 0.000 0.984 104 E CA 1.379 57.804 56.400 0.041 0.000 0.800 104 E CB -0.293 29.446 29.700 0.065 0.000 0.758 104 E HN 0.479 nan 8.360 nan 0.000 0.448 105 W N 2.281 123.507 121.300 -0.124 0.000 2.305 105 W HA -0.253 4.406 4.660 -0.000 0.000 0.308 105 W C 2.018 178.401 176.519 -0.226 0.000 1.226 105 W CA 1.633 58.874 57.345 -0.173 0.000 1.253 105 W CB -0.430 28.901 29.460 -0.215 0.000 1.146 105 W HN 0.062 nan 8.180 nan 0.000 0.507 106 L N 1.276 122.275 121.223 -0.373 0.000 2.042 106 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 106 L C 2.708 179.327 176.870 -0.418 0.000 1.076 106 L CA 2.592 57.111 54.840 -0.537 0.000 0.749 106 L CB -0.850 41.063 42.059 -0.244 0.000 0.893 106 L HN 0.102 nan 8.230 nan 0.000 0.432 107 K N 0.269 120.522 120.400 -0.245 0.000 1.991 107 K HA -0.234 4.085 4.320 -0.002 0.000 0.212 107 K C 1.647 178.111 176.600 -0.227 0.000 1.049 107 K CA 2.467 58.645 56.287 -0.181 0.000 0.932 107 K CB -0.374 32.068 32.500 -0.097 0.000 0.717 107 K HN 0.511 nan 8.250 nan 0.000 0.441 108 N N -0.019 118.533 118.700 -0.246 0.000 2.289 108 N HA -0.106 4.633 4.740 -0.002 0.000 0.184 108 N C 1.499 176.824 175.510 -0.307 0.000 1.016 108 N CA 1.102 54.018 53.050 -0.223 0.000 0.872 108 N CB -0.021 38.371 38.487 -0.158 0.000 0.973 108 N HN 0.129 nan 8.380 nan 0.000 0.433 109 S N -0.124 115.261 115.700 -0.525 0.000 2.428 109 S HA -0.047 4.422 4.470 -0.002 0.000 0.230 109 S C 0.901 175.299 174.600 -0.336 0.000 1.014 109 S CA 0.775 58.651 58.200 -0.541 0.000 0.957 109 S CB -0.127 62.513 63.200 -0.933 0.000 0.784 109 S HN 0.454 nan 8.310 nan 0.000 0.499 110 T N 1.210 115.593 114.554 -0.285 0.000 2.902 110 T HA 0.453 4.802 4.350 -0.002 0.000 0.283 110 T C -0.039 174.578 174.700 -0.138 0.000 1.009 110 T CA -0.982 61.000 62.100 -0.197 0.000 1.051 110 T CB 1.143 69.903 68.868 -0.181 0.000 0.999 110 T HN -0.113 nan 8.240 nan 0.000 0.474 111 R N 1.578 122.011 120.500 -0.112 0.000 2.698 111 R HA 0.064 4.403 4.340 -0.002 0.000 0.266 111 R C 0.859 177.117 176.300 -0.070 0.000 1.026 111 R CA 0.034 56.085 56.100 -0.082 0.000 1.102 111 R CB 0.295 30.552 30.300 -0.071 0.000 0.978 111 R HN 0.771 nan 8.270 nan 0.000 0.436 112 E N 0.581 120.747 120.200 -0.056 0.000 2.347 112 E HA -0.050 4.299 4.350 -0.002 0.000 0.196 112 E C 0.485 177.062 176.600 -0.038 0.000 1.008 112 E CA 0.706 57.078 56.400 -0.047 0.000 0.852 112 E CB 0.031 29.707 29.700 -0.040 0.000 0.783 112 E HN 0.755 nan 8.360 nan 0.000 0.505 113 S N 0.000 115.679 115.700 -0.036 0.000 2.498 113 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 113 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 113 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517