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 1fhg_1_A DATA FIRST_RESID 34 DATA SEQUENCE AEEKPHVKPY FTKTILDMEV VEGSAARFDC KVEGYPDPEV MWFKDDNPVK DATA SEQUENCE ESRHFQIDYD EEGNCSLTIS EVCGDDDAKY TCKAVNSLGE ATCTAELLVE DATA SEQUENCE TM 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.584 177.584 -0.000 0.000 1.274 34 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 34 A CB 0.000 19.000 19.000 0.001 0.000 0.831 35 E N 1.167 121.362 120.200 -0.008 0.000 2.248 35 E HA 0.527 4.875 4.350 -0.004 0.000 0.272 35 E C -0.428 176.157 176.600 -0.025 0.000 1.008 35 E CA -0.241 56.152 56.400 -0.011 0.000 0.856 35 E CB 1.645 31.335 29.700 -0.017 0.000 1.120 35 E HN 0.683 nan 8.360 nan 0.000 0.397 36 E N 1.063 121.251 120.200 -0.020 0.000 2.263 36 E HA 0.303 4.650 4.350 -0.004 0.000 0.264 36 E C -0.554 175.975 176.600 -0.119 0.000 0.923 36 E CA -0.814 55.553 56.400 -0.055 0.000 0.802 36 E CB 1.971 31.694 29.700 0.039 0.000 1.228 36 E HN 0.108 nan 8.360 nan 0.000 0.417 37 K N 2.183 122.373 120.400 -0.350 0.000 2.380 37 K HA 0.127 4.444 4.320 -0.004 0.000 0.267 37 K C -2.060 174.443 176.600 -0.162 0.000 0.990 37 K CA -1.053 54.974 56.287 -0.434 0.000 0.946 37 K CB 0.030 31.934 32.500 -0.992 0.000 0.937 37 K HN 0.295 nan 8.250 nan 0.000 0.491 38 P HA 0.067 nan 4.420 nan 0.000 0.278 38 P C -0.974 176.514 177.300 0.313 0.000 1.238 38 P CA -0.147 63.060 63.100 0.178 0.000 0.794 38 P CB 0.637 32.400 31.700 0.106 0.000 0.955 39 H N 0.211 119.407 119.070 0.210 0.000 2.819 39 H HA 0.308 4.862 4.556 -0.005 0.000 0.303 39 H C -0.173 175.232 175.328 0.129 0.000 1.058 39 H CA -0.309 55.853 56.048 0.191 0.000 1.471 39 H CB 1.285 31.103 29.762 0.093 0.000 1.480 39 H HN 0.157 nan 8.280 nan 0.000 0.517 40 V N 5.055 125.090 119.914 0.201 0.000 2.808 40 V HA 0.186 4.303 4.120 -0.004 0.000 0.308 40 V C -0.576 175.594 176.094 0.127 0.000 1.099 40 V CA -0.994 61.403 62.300 0.162 0.000 0.920 40 V CB 1.974 33.913 31.823 0.194 0.000 1.014 40 V HN 0.845 nan 8.190 nan 0.000 0.425 41 K N 6.224 126.688 120.400 0.107 0.000 2.276 41 K HA 0.458 4.775 4.320 -0.004 0.000 0.259 41 K C -2.654 174.003 176.600 0.095 0.000 1.001 41 K CA -1.142 55.187 56.287 0.071 0.000 0.927 41 K CB 0.113 32.644 32.500 0.052 0.000 0.969 41 K HN 0.424 nan 8.250 nan 0.000 0.490 42 P HA 0.008 nan 4.420 nan 0.000 0.269 42 P C -1.486 175.800 177.300 -0.023 0.000 1.215 42 P CA 0.121 63.158 63.100 -0.105 0.000 0.780 42 P CB 0.073 31.646 31.700 -0.211 0.000 0.898 43 Y N -1.131 119.013 120.300 -0.260 0.000 2.565 43 Y HA 0.630 5.177 4.550 -0.006 0.000 0.330 43 Y C -1.775 173.957 175.900 -0.279 0.000 1.150 43 Y CA -1.532 56.450 58.100 -0.197 0.000 1.055 43 Y CB 0.368 38.794 38.460 -0.057 0.000 1.337 43 Y HN 0.076 nan 8.280 nan 0.000 0.457 44 F N 1.670 121.673 119.950 0.090 0.000 2.394 44 F HA 0.457 4.981 4.527 -0.005 0.000 0.340 44 F C 1.305 177.178 175.800 0.122 0.000 1.105 44 F CA -0.008 58.002 58.000 0.017 0.000 1.124 44 F CB 2.244 41.243 39.000 -0.002 0.000 1.145 44 F HN 0.762 nan 8.300 nan 0.000 0.505 45 T N -1.613 113.090 114.554 0.248 0.000 3.022 45 T HA 0.171 4.519 4.350 -0.004 0.000 0.250 45 T C 0.291 175.098 174.700 0.178 0.000 1.060 45 T CA -0.086 62.148 62.100 0.224 0.000 1.013 45 T CB 0.061 69.031 68.868 0.169 0.000 0.982 45 T HN 0.453 nan 8.240 nan 0.000 0.508 46 K N 1.890 122.407 120.400 0.194 0.000 2.553 46 K HA 0.449 4.766 4.320 -0.004 0.000 0.250 46 K C -1.181 175.478 176.600 0.099 0.000 0.953 46 K CA -0.488 55.879 56.287 0.133 0.000 0.800 46 K CB 2.033 34.605 32.500 0.121 0.000 1.243 46 K HN 0.252 nan 8.250 nan 0.000 0.435 47 T N 1.075 115.636 114.554 0.012 0.000 2.950 47 T HA 0.510 4.857 4.350 -0.004 0.000 0.288 47 T C 0.788 175.445 174.700 -0.072 0.000 1.035 47 T CA -1.068 60.944 62.100 -0.146 0.000 1.028 47 T CB 0.766 69.538 68.868 -0.159 0.000 1.109 47 T HN 0.580 nan 8.240 nan 0.000 0.514 48 I N -0.124 120.372 120.570 -0.124 0.000 2.836 48 I HA 0.493 4.660 4.170 -0.004 0.000 0.285 48 I C -0.846 175.327 176.117 0.094 0.000 1.174 48 I CA -0.753 60.582 61.300 0.059 0.000 1.405 48 I CB 0.142 38.168 38.000 0.043 0.000 1.385 48 I HN 0.493 nan 8.210 nan 0.000 0.594 49 L N 3.763 125.121 121.223 0.224 0.000 2.346 49 L HA 0.430 4.767 4.340 -0.004 0.000 0.274 49 L C -0.347 176.693 176.870 0.285 0.000 1.007 49 L CA -0.916 54.032 54.840 0.181 0.000 0.818 49 L CB 1.569 43.698 42.059 0.118 0.000 1.284 49 L HN 0.594 nan 8.230 nan 0.000 0.424 50 D N 3.019 123.538 120.400 0.199 0.000 2.472 50 D HA 0.280 4.917 4.640 -0.004 0.000 0.237 50 D C -0.296 176.102 176.300 0.163 0.000 1.141 50 D CA 0.924 55.054 54.000 0.217 0.000 0.875 50 D CB 0.714 41.590 40.800 0.126 0.000 1.192 50 D HN 0.274 nan 8.370 nan 0.000 0.450 51 M N 1.052 120.742 119.600 0.151 0.000 2.550 51 M HA 0.348 4.825 4.480 -0.004 0.000 0.292 51 M C -0.490 175.825 176.300 0.024 0.000 1.221 51 M CA -0.764 54.544 55.300 0.013 0.000 0.873 51 M CB 2.824 35.320 32.600 -0.174 0.000 1.727 51 M HN 0.033 nan 8.290 nan 0.000 0.459 52 E N 1.533 121.730 120.200 -0.005 0.000 2.191 52 E HA 0.618 4.965 4.350 -0.004 0.000 0.263 52 E C -1.577 175.009 176.600 -0.023 0.000 0.881 52 E CA -0.643 55.760 56.400 0.006 0.000 0.757 52 E CB 2.933 32.640 29.700 0.012 0.000 1.147 52 E HN 0.327 nan 8.360 nan 0.000 0.414 53 V N 3.168 123.069 119.914 -0.022 0.000 2.656 53 V HA 0.214 4.331 4.120 -0.004 0.000 0.307 53 V C 0.027 176.112 176.094 -0.014 0.000 1.051 53 V CA -0.954 61.324 62.300 -0.037 0.000 0.893 53 V CB 2.123 33.903 31.823 -0.072 0.000 0.999 53 V HN 0.452 nan 8.190 nan 0.000 0.426 54 V N 3.396 123.300 119.914 -0.017 0.000 2.585 54 V HA 0.053 4.170 4.120 -0.004 0.000 0.296 54 V C 0.765 176.856 176.094 -0.005 0.000 1.035 54 V CA 0.071 62.367 62.300 -0.007 0.000 1.084 54 V CB 0.778 32.595 31.823 -0.010 0.000 0.953 54 V HN 0.983 nan 8.190 nan 0.000 0.483 55 E N 3.099 123.302 120.200 0.005 0.000 2.529 55 E HA 0.261 4.609 4.350 -0.004 0.000 0.259 55 E C 1.261 177.862 176.600 0.002 0.000 0.966 55 E CA 1.030 57.436 56.400 0.010 0.000 0.937 55 E CB 0.168 29.876 29.700 0.014 0.000 0.923 55 E HN 0.968 nan 8.360 nan 0.000 0.468 56 G N 2.917 111.719 108.800 0.003 0.000 2.308 56 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.221 56 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.221 56 G C 0.261 175.153 174.900 -0.013 0.000 1.032 56 G CA 0.205 45.303 45.100 -0.004 0.000 0.623 56 G HN 0.863 nan 8.290 nan 0.000 0.506 57 S N 0.653 116.340 115.700 -0.021 0.000 2.681 57 S HA 0.826 5.293 4.470 -0.004 0.000 0.270 57 S C 0.529 175.098 174.600 -0.053 0.000 1.209 57 S CA 0.494 58.673 58.200 -0.035 0.000 0.988 57 S CB 1.841 65.018 63.200 -0.038 0.000 1.006 57 S HN 1.925 nan 8.310 nan 0.000 0.558 58 A N 0.231 123.009 122.820 -0.069 0.000 2.322 58 A HA 0.750 5.068 4.320 -0.004 0.000 0.269 58 A C 0.203 177.706 177.584 -0.135 0.000 1.094 58 A CA -0.303 51.674 52.037 -0.101 0.000 0.807 58 A CB -0.051 18.892 19.000 -0.095 0.000 1.047 58 A HN 1.598 nan 8.150 nan 0.000 0.487 59 A N 1.377 124.084 122.820 -0.188 0.000 2.435 59 A HA 0.819 5.136 4.320 -0.004 0.000 0.304 59 A C -0.269 177.114 177.584 -0.336 0.000 1.064 59 A CA -0.680 51.190 52.037 -0.278 0.000 0.727 59 A CB 1.267 20.069 19.000 -0.329 0.000 1.284 59 A HN 1.029 nan 8.150 nan 0.000 0.415 60 R N 1.349 121.606 120.500 -0.404 0.000 2.564 60 R HA 0.648 4.985 4.340 -0.004 0.000 0.284 60 R C -2.176 173.882 176.300 -0.403 0.000 1.031 60 R CA -0.434 55.462 56.100 -0.340 0.000 0.904 60 R CB 1.086 31.277 30.300 -0.182 0.000 1.199 60 R HN 0.542 nan 8.270 nan 0.000 0.443 61 F N 2.527 122.393 119.950 -0.140 0.000 2.469 61 F HA 0.370 4.895 4.527 -0.003 0.000 0.332 61 F C -0.379 175.487 175.800 0.109 0.000 1.103 61 F CA -0.334 57.665 58.000 -0.001 0.000 0.979 61 F CB 1.930 40.977 39.000 0.079 0.000 1.137 61 F HN 0.572 nan 8.300 nan 0.000 0.463 62 D N 0.708 121.326 120.400 0.363 0.000 2.753 62 D HA 0.676 5.313 4.640 -0.004 0.000 0.224 62 D C -1.029 175.420 176.300 0.247 0.000 1.213 62 D CA -0.619 53.570 54.000 0.315 0.000 0.833 62 D CB 1.369 42.279 40.800 0.184 0.000 1.607 62 D HN 0.640 nan 8.370 nan 0.000 0.463 63 C N -0.802 118.640 119.300 0.237 0.000 3.336 63 C HA 0.900 5.357 4.460 -0.004 0.000 0.339 63 C C -1.422 173.708 174.990 0.233 0.000 1.468 63 C CA -1.031 58.084 59.018 0.161 0.000 1.287 63 C CB 1.205 28.926 27.740 -0.031 0.000 1.682 63 C HN 0.895 nan 8.230 nan 0.000 0.451 64 K N 0.610 121.176 120.400 0.277 0.000 2.507 64 K HA 0.726 5.043 4.320 -0.004 0.000 0.251 64 K C -1.807 174.905 176.600 0.186 0.000 0.943 64 K CA -0.340 56.075 56.287 0.214 0.000 0.794 64 K CB 2.312 34.895 32.500 0.138 0.000 1.188 64 K HN 0.817 nan 8.250 nan 0.000 0.428 65 V N 3.210 123.137 119.914 0.021 0.000 2.667 65 V HA 0.552 4.669 4.120 -0.004 0.000 0.308 65 V C -1.064 174.843 176.094 -0.312 0.000 1.048 65 V CA -0.315 61.795 62.300 -0.317 0.000 0.928 65 V CB 1.893 33.431 31.823 -0.476 0.000 1.004 65 V HN 0.829 nan 8.190 nan 0.000 0.444 66 E N 2.464 122.308 120.200 -0.593 0.000 2.359 66 E HA 0.854 5.201 4.350 -0.004 0.000 0.266 66 E C -0.267 176.041 176.600 -0.487 0.000 0.920 66 E CA -0.146 55.898 56.400 -0.593 0.000 0.788 66 E CB 2.010 31.074 29.700 -1.059 0.000 1.279 66 E HN 1.222 nan 8.360 nan 0.000 0.438 67 G N 0.437 109.113 108.800 -0.207 0.000 2.329 67 G HA2 0.233 4.190 3.960 -0.004 0.000 0.308 67 G HA3 0.233 4.190 3.960 -0.004 0.000 0.308 67 G C -2.324 172.618 174.900 0.069 0.000 1.587 67 G CA -0.963 44.111 45.100 -0.045 0.000 0.978 67 G HN 0.316 nan 8.290 nan 0.000 0.685 68 Y N 1.736 121.993 120.300 -0.073 0.000 2.401 68 Y HA 0.623 5.171 4.550 -0.003 0.000 0.330 68 Y C -2.583 173.196 175.900 -0.203 0.000 1.071 68 Y CA -1.944 56.076 58.100 -0.133 0.000 1.049 68 Y CB 2.740 41.115 38.460 -0.143 0.000 1.239 68 Y HN 0.541 nan 8.280 nan 0.000 0.437 69 P HA 0.006 nan 4.420 nan 0.000 0.267 69 P C -0.963 176.163 177.300 -0.289 0.000 1.201 69 P CA 0.348 62.924 63.100 -0.873 0.000 0.775 69 P CB 0.687 32.049 31.700 -0.564 0.000 0.854 70 D N 2.650 122.962 120.400 -0.148 0.000 2.472 70 D HA 0.073 4.710 4.640 -0.004 0.000 0.237 70 D C -1.754 174.539 176.300 -0.012 0.000 1.141 70 D CA -0.353 53.644 54.000 -0.006 0.000 0.875 70 D CB -0.599 40.222 40.800 0.035 0.000 1.192 70 D HN 0.326 nan 8.370 nan 0.000 0.450 71 P HA 0.172 nan 4.420 nan 0.000 0.278 71 P C -0.768 176.582 177.300 0.083 0.000 1.258 71 P CA -0.515 62.587 63.100 0.003 0.000 0.811 71 P CB 0.948 32.600 31.700 -0.081 0.000 1.063 72 E N -0.209 120.004 120.200 0.022 0.000 2.231 72 E HA 0.432 4.779 4.350 -0.004 0.000 0.277 72 E C -0.740 175.816 176.600 -0.074 0.000 0.999 72 E CA -0.931 55.493 56.400 0.041 0.000 0.827 72 E CB 1.523 31.242 29.700 0.032 0.000 1.101 72 E HN 0.141 nan 8.360 nan 0.000 0.393 73 V N 4.213 124.036 119.914 -0.153 0.000 2.769 73 V HA 0.548 4.666 4.120 -0.004 0.000 0.312 73 V C -0.070 175.962 176.094 -0.103 0.000 1.061 73 V CA -0.755 61.395 62.300 -0.250 0.000 0.931 73 V CB 1.514 32.970 31.823 -0.611 0.000 1.010 73 V HN 0.663 nan 8.190 nan 0.000 0.433 74 M N 1.846 121.391 119.600 -0.092 0.000 2.531 74 M HA 0.654 5.132 4.480 -0.004 0.000 0.286 74 M C -2.423 173.830 176.300 -0.077 0.000 1.232 74 M CA -0.501 54.773 55.300 -0.043 0.000 0.877 74 M CB 2.524 35.070 32.600 -0.089 0.000 1.726 74 M HN 0.535 nan 8.290 nan 0.000 0.463 75 W N 1.285 122.455 121.300 -0.217 0.000 2.627 75 W HA 0.765 5.424 4.660 -0.002 0.000 0.339 75 W C -1.527 174.768 176.519 -0.374 0.000 1.058 75 W CA 0.044 57.316 57.345 -0.121 0.000 1.223 75 W CB 1.636 31.042 29.460 -0.090 0.000 1.389 75 W HN 0.463 nan 8.180 nan 0.000 0.541 76 F N 1.455 121.484 119.950 0.132 0.000 2.563 76 F HA 0.440 4.965 4.527 -0.004 0.000 0.316 76 F C -0.063 175.681 175.800 -0.092 0.000 1.076 76 F CA -1.622 56.373 58.000 -0.008 0.000 0.921 76 F CB 1.985 40.949 39.000 -0.060 0.000 1.209 76 F HN 0.032 nan 8.300 nan 0.000 0.462 77 K N 1.994 122.361 120.400 -0.056 0.000 2.425 77 K HA 0.256 4.573 4.320 -0.004 0.000 0.259 77 K C -0.969 175.510 176.600 -0.202 0.000 0.978 77 K CA -0.335 55.724 56.287 -0.379 0.000 0.883 77 K CB 0.603 32.885 32.500 -0.363 0.000 1.110 77 K HN 0.677 nan 8.250 nan 0.000 0.436 78 D N 4.093 124.354 120.400 -0.230 0.000 2.708 78 D HA -0.193 4.444 4.640 -0.004 0.000 0.236 78 D C -0.634 175.643 176.300 -0.037 0.000 1.146 78 D CA 1.658 55.587 54.000 -0.118 0.000 0.662 78 D CB -0.682 40.061 40.800 -0.095 0.000 1.059 78 D HN 0.926 nan 8.370 nan 0.000 0.428 79 D N -2.524 117.883 120.400 0.012 0.000 3.079 79 D HA -0.229 4.408 4.640 -0.004 0.000 0.214 79 D C -0.108 176.361 176.300 0.282 0.000 1.145 79 D CA 0.992 55.035 54.000 0.071 0.000 0.958 79 D CB -1.521 39.246 40.800 -0.055 0.000 1.117 79 D HN 0.468 nan 8.370 nan 0.000 0.416 80 N N 0.884 119.706 118.700 0.203 0.000 2.421 80 N HA 0.408 5.146 4.740 -0.004 0.000 0.285 80 N C -2.667 172.852 175.510 0.014 0.000 1.027 80 N CA -1.318 51.807 53.050 0.126 0.000 0.918 80 N CB 1.309 39.816 38.487 0.034 0.000 1.152 80 N HN -0.171 nan 8.380 nan 0.000 0.485 81 P HA -0.050 nan 4.420 nan 0.000 0.262 81 P C -0.714 176.420 177.300 -0.277 0.000 1.182 81 P CA 0.076 62.905 63.100 -0.451 0.000 0.761 81 P CB 0.528 32.045 31.700 -0.306 0.000 0.795 82 V N 3.018 122.741 119.914 -0.319 0.000 2.432 82 V HA 0.488 4.605 4.120 -0.004 0.000 0.275 82 V C 0.830 176.835 176.094 -0.149 0.000 1.043 82 V CA -0.132 62.007 62.300 -0.269 0.000 0.925 82 V CB 0.447 32.062 31.823 -0.347 0.000 0.985 82 V HN 0.517 nan 8.190 nan 0.000 0.466 83 K N 3.147 123.518 120.400 -0.048 0.000 2.182 83 K HA 0.588 4.905 4.320 -0.004 0.000 0.262 83 K C -0.081 176.576 176.600 0.095 0.000 0.957 83 K CA -0.848 55.453 56.287 0.023 0.000 0.842 83 K CB 1.206 33.734 32.500 0.047 0.000 1.099 83 K HN 0.860 nan 8.250 nan 0.000 0.438 84 E N 1.148 121.388 120.200 0.068 0.000 2.452 84 E HA 0.291 4.639 4.350 -0.004 0.000 0.261 84 E C 0.158 176.823 176.600 0.107 0.000 0.987 84 E CA 1.238 57.689 56.400 0.084 0.000 0.926 84 E CB 0.310 30.040 29.700 0.050 0.000 0.934 84 E HN 0.856 nan 8.360 nan 0.000 0.452 85 S N 2.943 118.715 115.700 0.119 0.000 2.724 85 S HA 0.370 4.838 4.470 -0.004 0.000 0.278 85 S C 0.452 175.081 174.600 0.047 0.000 1.190 85 S CA -0.879 57.373 58.200 0.087 0.000 0.860 85 S CB 0.707 63.978 63.200 0.117 0.000 1.206 85 S HN 0.536 nan 8.310 nan 0.000 0.507 86 R N -0.367 120.147 120.500 0.024 0.000 2.115 86 R HA -0.031 4.306 4.340 -0.004 0.000 0.230 86 R C 2.092 178.379 176.300 -0.022 0.000 1.111 86 R CA 1.791 57.891 56.100 0.001 0.000 0.976 86 R CB -0.674 29.625 30.300 -0.002 0.000 0.870 86 R HN 0.779 nan 8.270 nan 0.000 0.445 87 H N -0.464 118.499 119.070 -0.178 0.000 2.403 87 H HA 0.038 4.591 4.556 -0.005 0.000 0.298 87 H C -0.427 174.659 175.328 -0.403 0.000 1.059 87 H CA 0.833 56.664 56.048 -0.361 0.000 1.363 87 H CB 0.292 29.715 29.762 -0.565 0.000 1.410 87 H HN -0.090 nan 8.280 nan 0.000 0.528 88 F N 1.644 121.546 119.950 -0.080 0.000 2.359 88 F HA 0.311 4.836 4.527 -0.003 0.000 0.369 88 F C -0.113 175.607 175.800 -0.133 0.000 1.084 88 F CA -0.784 57.124 58.000 -0.154 0.000 1.096 88 F CB 1.017 39.978 39.000 -0.065 0.000 1.335 88 F HN 0.122 nan 8.300 nan 0.000 0.457 89 Q N 4.304 124.105 119.800 0.002 0.000 2.278 89 Q HA 0.607 4.945 4.340 -0.004 0.000 0.257 89 Q C -1.081 174.857 176.000 -0.103 0.000 0.928 89 Q CA -0.322 55.459 55.803 -0.037 0.000 0.932 89 Q CB 1.090 29.797 28.738 -0.052 0.000 1.221 89 Q HN 0.646 nan 8.270 nan 0.000 0.434 90 I N 3.760 124.282 120.570 -0.080 0.000 2.433 90 I HA 0.406 4.573 4.170 -0.004 0.000 0.292 90 I C -0.632 175.491 176.117 0.011 0.000 1.001 90 I CA -0.708 60.523 61.300 -0.115 0.000 1.119 90 I CB 1.775 39.723 38.000 -0.088 0.000 1.289 90 I HN 0.557 nan 8.210 nan 0.000 0.438 91 D N 5.064 125.500 120.400 0.061 0.000 2.671 91 D HA 0.377 5.014 4.640 -0.004 0.000 0.232 91 D C -1.616 174.855 176.300 0.285 0.000 1.114 91 D CA -0.291 53.791 54.000 0.138 0.000 0.858 91 D CB 3.292 44.145 40.800 0.088 0.000 1.544 91 D HN 0.304 nan 8.370 nan 0.000 0.471 92 Y N 2.286 122.647 120.300 0.101 0.000 2.287 92 Y HA 0.179 4.726 4.550 -0.004 0.000 0.325 92 Y C -1.575 174.366 175.900 0.069 0.000 1.139 92 Y CA -1.193 56.974 58.100 0.112 0.000 1.167 92 Y CB 0.649 39.185 38.460 0.126 0.000 1.158 92 Y HN 0.326 nan 8.280 nan 0.000 0.434 93 D N 2.785 123.210 120.400 0.043 0.000 2.487 93 D HA 0.170 4.808 4.640 -0.004 0.000 0.262 93 D C 1.060 177.219 176.300 -0.235 0.000 1.130 93 D CA -0.301 53.638 54.000 -0.101 0.000 1.038 93 D CB 0.649 41.445 40.800 -0.006 0.000 1.142 93 D HN 0.476 nan 8.370 nan 0.000 0.575 94 E N -0.062 120.038 120.200 -0.166 0.000 2.267 94 E HA -0.300 4.048 4.350 -0.004 0.000 0.197 94 E C 1.064 177.602 176.600 -0.103 0.000 0.998 94 E CA 1.225 57.530 56.400 -0.158 0.000 0.830 94 E CB -0.341 29.301 29.700 -0.096 0.000 0.751 94 E HN 0.777 nan 8.360 nan 0.000 0.491 95 E N 0.158 120.325 120.200 -0.054 0.000 2.489 95 E HA 0.075 4.422 4.350 -0.004 0.000 0.193 95 E C 0.572 177.182 176.600 0.018 0.000 1.057 95 E CA 0.498 56.889 56.400 -0.015 0.000 0.866 95 E CB -0.145 29.558 29.700 0.005 0.000 0.916 95 E HN 0.487 nan 8.360 nan 0.000 0.500 96 G N 1.213 110.040 108.800 0.044 0.000 2.157 96 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.239 96 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.239 96 G C -0.168 174.885 174.900 0.256 0.000 0.982 96 G CA -0.068 45.149 45.100 0.194 0.000 0.650 96 G HN 0.211 nan 8.290 nan 0.000 0.527 97 N N 0.316 119.140 118.700 0.207 0.000 2.475 97 N HA 0.393 5.130 4.740 -0.004 0.000 0.267 97 N C -0.028 175.677 175.510 0.324 0.000 1.169 97 N CA 0.619 53.798 53.050 0.216 0.000 0.947 97 N CB 1.088 39.664 38.487 0.148 0.000 1.061 97 N HN 0.285 nan 8.380 nan 0.000 0.466 98 C N 1.453 120.948 119.300 0.324 0.000 2.408 98 C HA 0.691 5.148 4.460 -0.004 0.000 0.321 98 C C 0.255 175.531 174.990 0.477 0.000 1.245 98 C CA -0.821 58.438 59.018 0.402 0.000 1.523 98 C CB 0.479 28.406 27.740 0.311 0.000 2.178 98 C HN 0.797 nan 8.230 nan 0.000 0.488 99 S N 2.333 118.282 115.700 0.416 0.000 2.556 99 S HA 0.830 5.297 4.470 -0.004 0.000 0.271 99 S C -1.481 172.944 174.600 -0.291 0.000 1.135 99 S CA -0.684 57.627 58.200 0.184 0.000 0.858 99 S CB 1.616 64.869 63.200 0.088 0.000 1.114 99 S HN 0.735 nan 8.310 nan 0.000 0.468 100 L N 1.644 122.496 121.223 -0.619 0.000 2.406 100 L HA 0.711 5.048 4.340 -0.004 0.000 0.270 100 L C -0.936 175.708 176.870 -0.376 0.000 0.982 100 L CA 0.186 54.542 54.840 -0.807 0.000 0.843 100 L CB 1.616 42.786 42.059 -1.481 0.000 1.225 100 L HN 0.907 nan 8.230 nan 0.000 0.412 101 T N 6.503 120.906 114.554 -0.252 0.000 2.794 101 T HA 0.625 4.972 4.350 -0.004 0.000 0.280 101 T C -0.081 174.508 174.700 -0.185 0.000 0.987 101 T CA -0.081 61.902 62.100 -0.195 0.000 0.993 101 T CB 0.911 69.693 68.868 -0.142 0.000 0.939 101 T HN 0.446 nan 8.240 nan 0.000 0.449 102 I N 2.989 123.422 120.570 -0.227 0.000 2.354 102 I HA 0.184 4.351 4.170 -0.004 0.000 0.286 102 I C 1.565 177.513 176.117 -0.281 0.000 1.007 102 I CA -0.595 60.502 61.300 -0.338 0.000 1.167 102 I CB 1.648 39.475 38.000 -0.288 0.000 1.320 102 I HN 0.738 nan 8.210 nan 0.000 0.458 103 S N 4.155 119.693 115.700 -0.270 0.000 2.382 103 S HA -0.081 4.386 4.470 -0.004 0.000 0.228 103 S C 0.593 175.150 174.600 -0.072 0.000 1.027 103 S CA 0.797 58.916 58.200 -0.135 0.000 0.991 103 S CB -0.221 62.924 63.200 -0.092 0.000 0.823 103 S HN 0.722 nan 8.310 nan 0.000 0.469 104 E N 0.980 121.168 120.200 -0.020 0.000 2.761 104 E HA 0.445 4.792 4.350 -0.004 0.000 0.266 104 E C -1.585 175.069 176.600 0.090 0.000 1.097 104 E CA -0.377 56.038 56.400 0.024 0.000 0.773 104 E CB 1.898 31.616 29.700 0.030 0.000 1.453 104 E HN 0.063 nan 8.360 nan 0.000 0.388 105 V N 2.467 122.405 119.914 0.041 0.000 2.617 105 V HA -0.033 4.084 4.120 -0.004 0.000 0.304 105 V C 0.682 176.824 176.094 0.079 0.000 1.040 105 V CA 0.087 62.433 62.300 0.076 0.000 1.149 105 V CB -0.451 31.385 31.823 0.021 0.000 0.914 105 V HN 0.896 nan 8.190 nan 0.000 0.487 106 C N 2.822 122.186 119.300 0.106 0.000 3.108 106 C HA 0.821 5.278 4.460 -0.004 0.000 0.321 106 C C 1.801 176.837 174.990 0.078 0.000 1.357 106 C CA -0.189 58.863 59.018 0.057 0.000 1.562 106 C CB 1.059 28.800 27.740 0.002 0.000 2.003 106 C HN 0.892 nan 8.230 nan 0.000 0.460 107 G N -0.085 108.747 108.800 0.053 0.000 2.469 107 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.220 107 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.220 107 G C 0.989 175.941 174.900 0.086 0.000 1.136 107 G CA 1.788 46.925 45.100 0.062 0.000 0.759 107 G HN 0.969 nan 8.290 nan 0.000 0.562 108 D N 0.133 120.581 120.400 0.080 0.000 2.310 108 D HA -0.052 4.585 4.640 -0.004 0.000 0.212 108 D C 1.576 177.994 176.300 0.196 0.000 0.965 108 D CA 0.832 54.895 54.000 0.105 0.000 0.879 108 D CB -0.030 40.811 40.800 0.068 0.000 0.921 108 D HN 0.206 nan 8.370 nan 0.000 0.510 109 D N -0.123 120.429 120.400 0.252 0.000 2.323 109 D HA -0.070 4.567 4.640 -0.004 0.000 0.209 109 D C 0.047 176.580 176.300 0.388 0.000 0.973 109 D CA 0.292 54.539 54.000 0.411 0.000 0.874 109 D CB -0.321 40.724 40.800 0.408 0.000 0.930 109 D HN 0.298 nan 8.370 nan 0.000 0.521 110 D N 0.627 121.173 120.400 0.242 0.000 2.356 110 D HA 0.291 4.929 4.640 -0.004 0.000 0.272 110 D C -0.424 175.981 176.300 0.176 0.000 1.337 110 D CA 0.111 54.234 54.000 0.205 0.000 0.970 110 D CB 0.169 41.046 40.800 0.128 0.000 1.092 110 D HN 0.119 nan 8.370 nan 0.000 0.516 111 A N 3.494 126.447 122.820 0.221 0.000 2.467 111 A HA 0.456 4.773 4.320 -0.004 0.000 0.301 111 A C -1.294 176.306 177.584 0.027 0.000 1.126 111 A CA -0.991 51.067 52.037 0.034 0.000 0.632 111 A CB 0.889 19.786 19.000 -0.171 0.000 1.331 111 A HN 0.393 nan 8.150 nan 0.000 0.482 112 K N 0.674 120.991 120.400 -0.139 0.000 2.213 112 K HA 0.597 4.914 4.320 -0.004 0.000 0.270 112 K C -1.822 174.614 176.600 -0.273 0.000 1.002 112 K CA -0.159 56.075 56.287 -0.088 0.000 0.868 112 K CB 0.510 32.966 32.500 -0.073 0.000 1.093 112 K HN 0.550 nan 8.250 nan 0.000 0.454 113 Y N 1.132 121.353 120.300 -0.131 0.000 2.420 113 Y HA 0.335 4.882 4.550 -0.004 0.000 0.334 113 Y C 0.132 175.928 175.900 -0.173 0.000 1.094 113 Y CA -0.504 57.505 58.100 -0.152 0.000 1.126 113 Y CB 2.455 40.705 38.460 -0.349 0.000 1.217 113 Y HN 0.444 nan 8.280 nan 0.000 0.462 114 T N 1.787 116.390 114.554 0.082 0.000 2.886 114 T HA 0.337 4.684 4.350 -0.004 0.000 0.292 114 T C -1.445 173.173 174.700 -0.136 0.000 1.012 114 T CA -0.580 61.483 62.100 -0.062 0.000 0.982 114 T CB 1.086 69.896 68.868 -0.097 0.000 1.018 114 T HN 0.761 nan 8.240 nan 0.000 0.451 115 C N 4.223 123.225 119.300 -0.496 0.000 2.322 115 C HA 0.782 5.240 4.460 -0.004 0.000 0.324 115 C C -0.319 174.475 174.990 -0.327 0.000 1.284 115 C CA -0.645 57.857 59.018 -0.860 0.000 1.606 115 C CB -0.460 26.402 27.740 -1.463 0.000 2.251 115 C HN 0.985 nan 8.230 nan 0.000 0.502 116 K N 4.475 124.786 120.400 -0.148 0.000 2.345 116 K HA 0.779 5.096 4.320 -0.004 0.000 0.255 116 K C -0.933 175.653 176.600 -0.023 0.000 0.934 116 K CA -0.235 56.055 56.287 0.006 0.000 0.801 116 K CB 1.586 34.120 32.500 0.057 0.000 1.137 116 K HN 0.852 nan 8.250 nan 0.000 0.424 117 A N 3.041 125.840 122.820 -0.035 0.000 2.355 117 A HA 0.685 5.002 4.320 -0.004 0.000 0.317 117 A C -1.135 176.384 177.584 -0.108 0.000 1.094 117 A CA -0.665 51.283 52.037 -0.147 0.000 0.764 117 A CB 1.347 20.142 19.000 -0.341 0.000 1.230 117 A HN 0.633 nan 8.150 nan 0.000 0.448 118 V N 0.978 120.843 119.914 -0.081 0.000 2.888 118 V HA 0.874 4.991 4.120 -0.004 0.000 0.309 118 V C -1.059 175.006 176.094 -0.047 0.000 1.114 118 V CA -0.805 61.463 62.300 -0.054 0.000 0.940 118 V CB 1.809 33.617 31.823 -0.025 0.000 1.021 118 V HN 1.210 nan 8.190 nan 0.000 0.426 119 N N 2.093 120.766 118.700 -0.046 0.000 3.038 119 N HA 0.445 5.182 4.740 -0.004 0.000 0.307 119 N C 0.889 176.380 175.510 -0.032 0.000 1.441 119 N CA -0.180 52.841 53.050 -0.049 0.000 0.772 119 N CB 1.090 39.532 38.487 -0.075 0.000 1.651 119 N HN 0.866 nan 8.380 nan 0.000 0.593 120 S N -1.032 114.649 115.700 -0.031 0.000 2.469 120 S HA -0.049 4.418 4.470 -0.004 0.000 0.238 120 S C 1.225 175.828 174.600 0.005 0.000 0.998 120 S CA 0.671 58.866 58.200 -0.009 0.000 0.957 120 S CB -0.592 62.607 63.200 -0.002 0.000 0.764 120 S HN 0.450 nan 8.310 nan 0.000 0.514 121 L N 0.825 122.054 121.223 0.009 0.000 2.585 121 L HA 0.538 4.875 4.340 -0.004 0.000 0.226 121 L C 1.276 178.154 176.870 0.012 0.000 1.113 121 L CA 0.677 55.531 54.840 0.022 0.000 0.876 121 L CB -0.084 42.005 42.059 0.049 0.000 1.072 121 L HN 0.588 nan 8.230 nan 0.000 0.468 122 G N -0.436 108.364 108.800 0.000 0.000 2.345 122 G HA2 0.378 4.336 3.960 -0.004 0.000 0.285 122 G HA3 0.378 4.336 3.960 -0.004 0.000 0.285 122 G C -1.731 173.159 174.900 -0.017 0.000 1.297 122 G CA -0.350 44.748 45.100 -0.004 0.000 0.875 122 G HN 0.108 nan 8.290 nan 0.000 0.506 123 E N -1.397 118.793 120.200 -0.016 0.000 2.429 123 E HA 0.801 5.149 4.350 -0.004 0.000 0.276 123 E C -0.633 175.958 176.600 -0.015 0.000 0.953 123 E CA -0.804 55.579 56.400 -0.028 0.000 0.787 123 E CB 2.222 31.908 29.700 -0.024 0.000 1.307 123 E HN 1.768 nan 8.360 nan 0.000 0.458 124 A N 0.811 123.623 122.820 -0.015 0.000 2.515 124 A HA 0.823 5.140 4.320 -0.004 0.000 0.298 124 A C -0.788 176.938 177.584 0.238 0.000 1.059 124 A CA -0.262 51.822 52.037 0.079 0.000 0.698 124 A CB 1.965 20.946 19.000 -0.032 0.000 1.289 124 A HN 0.847 nan 8.150 nan 0.000 0.404 125 T N -1.894 112.812 114.554 0.253 0.000 2.900 125 T HA 0.721 5.069 4.350 -0.004 0.000 0.303 125 T C -0.418 174.230 174.700 -0.088 0.000 1.142 125 T CA -0.260 61.901 62.100 0.102 0.000 1.007 125 T CB 0.748 69.580 68.868 -0.060 0.000 1.156 125 T HN 2.087 nan 8.240 nan 0.000 0.490 126 C N 0.509 119.588 119.300 -0.367 0.000 2.888 126 C HA 1.000 5.457 4.460 -0.004 0.000 0.308 126 C C 0.024 174.813 174.990 -0.335 0.000 1.213 126 C CA -0.292 58.479 59.018 -0.412 0.000 1.461 126 C CB 0.808 28.127 27.740 -0.701 0.000 1.934 126 C HN 1.395 nan 8.230 nan 0.000 0.474 127 T N -0.469 113.949 114.554 -0.227 0.000 2.906 127 T HA 0.944 5.291 4.350 -0.004 0.000 0.295 127 T C -0.550 174.067 174.700 -0.137 0.000 1.075 127 T CA 0.093 62.084 62.100 -0.182 0.000 1.005 127 T CB 1.783 70.571 68.868 -0.132 0.000 1.136 127 T HN 2.574 nan 8.240 nan 0.000 0.498 128 A N 1.147 123.888 122.820 -0.131 0.000 2.608 128 A HA 0.718 5.035 4.320 -0.004 0.000 0.292 128 A C -1.293 176.318 177.584 0.045 0.000 1.066 128 A CA -0.945 51.072 52.037 -0.033 0.000 0.676 128 A CB 1.397 20.404 19.000 0.011 0.000 1.277 128 A HN 0.782 nan 8.150 nan 0.000 0.413 129 E N 0.252 120.556 120.200 0.173 0.000 2.204 129 E HA 0.480 4.827 4.350 -0.004 0.000 0.276 129 E C -1.441 175.415 176.600 0.425 0.000 0.974 129 E CA -0.689 55.863 56.400 0.253 0.000 0.815 129 E CB 2.341 32.136 29.700 0.158 0.000 1.119 129 E HN 0.516 nan 8.360 nan 0.000 0.393 130 L N 3.844 125.369 121.223 0.504 0.000 2.298 130 L HA 0.328 4.665 4.340 -0.004 0.000 0.284 130 L C -1.384 175.643 176.870 0.262 0.000 1.013 130 L CA -0.810 54.285 54.840 0.425 0.000 0.824 130 L CB 1.052 43.418 42.059 0.511 0.000 1.221 130 L HN 0.358 nan 8.230 nan 0.000 0.418 131 L N 6.595 127.914 121.223 0.160 0.000 2.272 131 L HA 0.575 4.912 4.340 -0.004 0.000 0.289 131 L C -0.968 175.953 176.870 0.084 0.000 1.032 131 L CA -0.181 54.727 54.840 0.113 0.000 0.810 131 L CB 1.590 43.699 42.059 0.082 0.000 1.205 131 L HN 0.400 nan 8.230 nan 0.000 0.422 132 V N 5.367 125.332 119.914 0.086 0.000 2.368 132 V HA 0.287 4.404 4.120 -0.004 0.000 0.266 132 V C 0.271 176.392 176.094 0.044 0.000 1.045 132 V CA -0.556 61.782 62.300 0.064 0.000 0.899 132 V CB 0.638 32.507 31.823 0.078 0.000 1.006 132 V HN 0.765 nan 8.190 nan 0.000 0.470 133 E N 3.034 123.251 120.200 0.029 0.000 2.316 133 E HA 0.359 4.706 4.350 -0.004 0.000 0.275 133 E C 0.102 176.712 176.600 0.018 0.000 1.029 133 E CA -0.220 56.193 56.400 0.021 0.000 0.871 133 E CB 0.976 30.684 29.700 0.013 0.000 1.022 133 E HN 0.787 nan 8.360 nan 0.000 0.418 134 T N 1.142 115.706 114.554 0.017 0.000 2.809 134 T HA 0.403 4.751 4.350 -0.004 0.000 0.296 134 T C 0.316 175.022 174.700 0.010 0.000 1.015 134 T CA -1.098 61.011 62.100 0.014 0.000 0.954 134 T CB 0.575 69.452 68.868 0.016 0.000 0.950 134 T HN 0.171 nan 8.240 nan 0.000 0.450 135 M N 0.000 119.604 119.600 0.007 0.000 2.572 135 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 135 M CA 0.000 55.303 55.300 0.005 0.000 0.988 135 M CB 0.000 32.602 32.600 0.003 0.000 1.302 135 M HN 0.000 nan 8.290 nan 0.000 0.411