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 1wmh_1_A DATA FIRST_RESID 16 DATA SEQUENCE QVRVKAYYRG DIMITHFEPS ISFEGLCNEV RDMCSFDNEQ LFTMKWIDEE DATA SEQUENCE GDPCTVSSQL ELEEAFRLYE LNKDSELLIH VFP 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 176.041 176.000 0.069 0.000 1.003 16 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 16 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 17 V N 1.696 121.559 119.914 -0.085 0.000 2.350 17 V HA 0.366 4.487 4.120 0.001 0.000 0.276 17 V C -0.088 175.893 176.094 -0.187 0.000 1.028 17 V CA -0.384 61.727 62.300 -0.315 0.000 0.860 17 V CB 1.134 32.550 31.823 -0.679 0.000 0.990 17 V HN 0.512 nan 8.190 nan 0.000 0.453 18 R N 4.334 124.780 120.500 -0.092 0.000 2.248 18 R HA 0.498 4.838 4.340 0.001 0.000 0.328 18 R C -1.151 175.036 176.300 -0.187 0.000 1.067 18 R CA -0.226 55.734 56.100 -0.234 0.000 0.924 18 R CB 0.958 31.245 30.300 -0.022 0.000 1.013 18 R HN 0.540 nan 8.270 nan 0.000 0.454 19 V N 5.490 125.267 119.914 -0.227 0.000 2.435 19 V HA 0.241 4.361 4.120 0.001 0.000 0.290 19 V C -0.108 175.948 176.094 -0.064 0.000 1.030 19 V CA -0.595 61.673 62.300 -0.053 0.000 0.881 19 V CB 1.615 33.518 31.823 0.133 0.000 0.983 19 V HN 0.672 nan 8.190 nan 0.000 0.445 20 K N 4.200 124.601 120.400 0.002 0.000 2.389 20 K HA 0.712 5.033 4.320 0.001 0.000 0.261 20 K C -0.381 176.235 176.600 0.026 0.000 1.014 20 K CA -0.398 55.891 56.287 0.004 0.000 0.920 20 K CB 1.100 33.615 32.500 0.026 0.000 1.149 20 K HN 0.804 nan 8.250 nan 0.000 0.444 21 A N 4.290 127.125 122.820 0.024 0.000 2.274 21 A HA 0.259 4.580 4.320 0.001 0.000 0.309 21 A C -1.566 176.061 177.584 0.071 0.000 1.226 21 A CA -0.543 51.524 52.037 0.050 0.000 0.853 21 A CB 0.231 19.254 19.000 0.038 0.000 1.146 21 A HN 0.772 nan 8.150 nan 0.000 0.518 22 Y N 2.965 123.235 120.300 -0.050 0.000 2.335 22 Y HA 0.526 5.077 4.550 0.001 0.000 0.339 22 Y C -1.394 174.573 175.900 0.113 0.000 0.987 22 Y CA -0.720 57.386 58.100 0.009 0.000 1.140 22 Y CB 1.027 39.466 38.460 -0.036 0.000 1.173 22 Y HN 0.618 nan 8.280 nan 0.000 0.486 23 Y N 6.424 126.548 120.300 -0.293 0.000 2.322 23 Y HA 0.416 4.966 4.550 0.001 0.000 0.324 23 Y C -0.052 175.668 175.900 -0.301 0.000 1.027 23 Y CA -1.781 56.203 58.100 -0.193 0.000 1.179 23 Y CB 0.696 39.055 38.460 -0.169 0.000 1.136 23 Y HN 0.806 nan 8.280 nan 0.000 0.449 24 R N 4.379 124.546 120.500 -0.555 0.000 3.405 24 R HA -0.250 4.090 4.340 0.001 0.000 0.258 24 R C 1.102 177.133 176.300 -0.447 0.000 1.030 24 R CA 1.251 57.049 56.100 -0.503 0.000 0.691 24 R CB -1.622 28.233 30.300 -0.742 0.000 1.093 24 R HN 1.441 nan 8.270 nan 0.000 0.448 25 G N -1.140 107.243 108.800 -0.696 0.000 2.268 25 G HA2 -0.302 3.659 3.960 0.001 0.000 0.240 25 G HA3 -0.302 3.659 3.960 0.001 0.000 0.240 25 G C -0.080 174.453 174.900 -0.612 0.000 1.010 25 G CA 0.346 45.090 45.100 -0.592 0.000 0.618 25 G HN 0.451 nan 8.290 nan 0.000 0.516 26 D N 1.005 121.083 120.400 -0.536 0.000 2.302 26 D HA 0.554 5.195 4.640 0.001 0.000 0.248 26 D C 0.534 176.652 176.300 -0.304 0.000 1.094 26 D CA -0.129 53.683 54.000 -0.313 0.000 0.897 26 D CB 0.987 41.674 40.800 -0.187 0.000 1.200 26 D HN 0.128 nan 8.370 nan 0.000 0.429 27 I N 2.573 123.050 120.570 -0.155 0.000 2.339 27 I HA 0.311 4.482 4.170 0.001 0.000 0.290 27 I C 0.023 176.107 176.117 -0.055 0.000 0.994 27 I CA -0.334 60.923 61.300 -0.072 0.000 1.191 27 I CB 0.806 38.800 38.000 -0.010 0.000 1.343 27 I HN 0.213 nan 8.210 nan 0.000 0.458 28 M N 6.604 126.177 119.600 -0.046 0.000 2.326 28 M HA 0.552 5.033 4.480 0.001 0.000 0.306 28 M C -0.840 175.423 176.300 -0.061 0.000 1.054 28 M CA -0.685 54.581 55.300 -0.057 0.000 0.922 28 M CB 2.932 35.489 32.600 -0.072 0.000 1.632 28 M HN 0.196 nan 8.290 nan 0.000 0.436 29 I N 1.253 121.777 120.570 -0.078 0.000 2.460 29 I HA 0.670 4.841 4.170 0.001 0.000 0.298 29 I C 0.118 176.127 176.117 -0.180 0.000 0.989 29 I CA -0.226 61.001 61.300 -0.122 0.000 1.173 29 I CB 1.638 39.582 38.000 -0.093 0.000 1.338 29 I HN 0.680 nan 8.210 nan 0.000 0.456 30 T N 4.816 119.179 114.554 -0.318 0.000 2.792 30 T HA 0.491 4.842 4.350 0.001 0.000 0.303 30 T C -1.358 172.924 174.700 -0.697 0.000 1.310 30 T CA -0.443 61.409 62.100 -0.415 0.000 1.007 30 T CB 1.431 70.021 68.868 -0.463 0.000 1.335 30 T HN 0.575 nan 8.240 nan 0.000 0.504 31 H N 1.145 119.907 119.070 -0.513 0.000 2.600 31 H HA 0.577 5.133 4.556 0.001 0.000 0.357 31 H C -1.269 173.706 175.328 -0.589 0.000 1.106 31 H CA -0.324 55.474 56.048 -0.416 0.000 1.193 31 H CB 1.286 30.919 29.762 -0.215 0.000 1.594 31 H HN 0.376 nan 8.280 nan 0.000 0.526 32 F N 0.076 120.003 119.950 -0.038 0.000 2.577 32 F HA 0.377 4.905 4.527 0.001 0.000 0.318 32 F C 0.776 176.469 175.800 -0.178 0.000 1.065 32 F CA -0.853 57.092 58.000 -0.093 0.000 0.929 32 F CB 1.165 40.107 39.000 -0.097 0.000 1.237 32 F HN 0.604 nan 8.300 nan 0.000 0.468 33 E N 1.721 121.968 120.200 0.079 0.000 2.289 33 E HA 0.300 4.650 4.350 0.001 0.000 0.278 33 E C -2.403 174.083 176.600 -0.190 0.000 1.032 33 E CA -1.940 54.434 56.400 -0.043 0.000 0.854 33 E CB 0.099 29.800 29.700 0.003 0.000 1.046 33 E HN 0.484 nan 8.360 nan 0.000 0.409 34 P HA -0.181 nan 4.420 nan 0.000 0.222 34 P C 1.165 178.366 177.300 -0.166 0.000 1.142 34 P CA 1.943 64.763 63.100 -0.467 0.000 0.788 34 P CB 0.375 31.931 31.700 -0.239 0.000 0.767 35 S N -2.231 113.436 115.700 -0.054 0.000 2.556 35 S HA 0.090 4.561 4.470 0.001 0.000 0.216 35 S C 0.683 175.327 174.600 0.074 0.000 0.970 35 S CA -0.509 57.712 58.200 0.036 0.000 0.912 35 S CB -0.904 62.310 63.200 0.023 0.000 0.790 35 S HN 0.078 nan 8.310 nan 0.000 0.504 36 I N 3.780 124.398 120.570 0.080 0.000 2.752 36 I HA 0.069 4.240 4.170 0.001 0.000 0.287 36 I C 0.678 176.867 176.117 0.119 0.000 1.188 36 I CA -0.121 61.235 61.300 0.094 0.000 1.427 36 I CB 0.834 38.882 38.000 0.080 0.000 1.365 36 I HN 0.468 nan 8.210 nan 0.000 0.585 37 S N 6.246 121.987 115.700 0.069 0.000 2.614 37 S HA 0.071 4.542 4.470 0.001 0.000 0.265 37 S C 0.748 175.381 174.600 0.056 0.000 1.303 37 S CA -0.460 57.785 58.200 0.075 0.000 1.000 37 S CB 0.914 64.150 63.200 0.060 0.000 0.935 37 S HN 0.685 nan 8.310 nan 0.000 0.551 38 F N 0.987 120.898 119.950 -0.064 0.000 2.171 38 F HA -0.033 4.495 4.527 0.001 0.000 0.300 38 F C 2.381 178.141 175.800 -0.067 0.000 1.090 38 F CA 2.007 59.947 58.000 -0.099 0.000 1.293 38 F CB -0.485 38.458 39.000 -0.096 0.000 1.013 38 F HN 0.934 nan 8.300 nan 0.000 0.486 39 E N -0.212 119.924 120.200 -0.107 0.000 2.077 39 E HA -0.142 4.208 4.350 0.001 0.000 0.193 39 E C 2.499 179.005 176.600 -0.156 0.000 0.989 39 E CA 1.162 57.462 56.400 -0.167 0.000 0.800 39 E CB -0.737 28.949 29.700 -0.024 0.000 0.746 39 E HN 0.503 nan 8.360 nan 0.000 0.452 40 G N 1.608 110.354 108.800 -0.090 0.000 2.418 40 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 40 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 40 G C 1.570 176.412 174.900 -0.096 0.000 1.158 40 G CA 0.787 45.857 45.100 -0.050 0.000 0.771 40 G HN 0.335 nan 8.290 nan 0.000 0.545 41 L N 0.069 121.147 121.223 -0.243 0.000 2.046 41 L HA -0.074 4.267 4.340 0.001 0.000 0.208 41 L C 2.838 179.582 176.870 -0.209 0.000 1.077 41 L CA 1.417 56.013 54.840 -0.406 0.000 0.747 41 L CB -0.345 41.384 42.059 -0.551 0.000 0.896 41 L HN 0.255 nan 8.230 nan 0.000 0.432 42 C N 0.241 119.368 119.300 -0.289 0.000 2.429 42 C HA -0.163 4.297 4.460 0.001 0.000 0.277 42 C C 2.432 177.461 174.990 0.066 0.000 1.262 42 C CA 1.464 60.419 59.018 -0.104 0.000 1.733 42 C CB -1.589 25.940 27.740 -0.351 0.000 2.010 42 C HN 0.642 nan 8.230 nan 0.000 0.483 43 N N 0.370 119.071 118.700 0.001 0.000 2.166 43 N HA -0.185 4.556 4.740 0.001 0.000 0.186 43 N C 1.750 177.291 175.510 0.053 0.000 1.019 43 N CA 1.119 54.193 53.050 0.040 0.000 0.856 43 N CB -0.165 38.335 38.487 0.022 0.000 0.993 43 N HN 0.520 nan 8.380 nan 0.000 0.426 44 E N 1.100 121.351 120.200 0.085 0.000 2.072 44 E HA -0.074 4.277 4.350 0.001 0.000 0.191 44 E C 1.817 178.461 176.600 0.072 0.000 0.985 44 E CA 0.776 57.256 56.400 0.134 0.000 0.801 44 E CB -0.176 29.749 29.700 0.375 0.000 0.750 44 E HN 0.038 nan 8.360 nan 0.000 0.452 45 V N 1.082 121.042 119.914 0.076 0.000 2.407 45 V HA -0.223 3.898 4.120 0.001 0.000 0.248 45 V C 2.439 178.397 176.094 -0.227 0.000 1.055 45 V CA 2.071 64.346 62.300 -0.042 0.000 1.049 45 V CB -0.494 31.348 31.823 0.031 0.000 0.662 45 V HN 0.248 nan 8.190 nan 0.000 0.455 46 R N -0.046 120.391 120.500 -0.106 0.000 2.081 46 R HA -0.207 4.134 4.340 0.001 0.000 0.235 46 R C 2.147 178.334 176.300 -0.189 0.000 1.131 46 R CA 1.987 58.039 56.100 -0.080 0.000 0.960 46 R CB -0.475 29.887 30.300 0.103 0.000 0.856 46 R HN 0.584 nan 8.270 nan 0.000 0.436 47 D N 0.381 120.712 120.400 -0.116 0.000 2.117 47 D HA -0.132 4.508 4.640 0.001 0.000 0.198 47 D C 1.933 178.118 176.300 -0.192 0.000 0.982 47 D CA 1.306 55.236 54.000 -0.117 0.000 0.828 47 D CB 0.091 40.857 40.800 -0.057 0.000 0.967 47 D HN 0.077 nan 8.370 nan 0.000 0.464 48 M N -0.623 118.849 119.600 -0.214 0.000 2.117 48 M HA -0.124 4.357 4.480 0.001 0.000 0.262 48 M C 1.818 177.886 176.300 -0.386 0.000 1.065 48 M CA 0.972 56.127 55.300 -0.241 0.000 1.114 48 M CB -0.064 32.420 32.600 -0.193 0.000 1.361 48 M HN 0.202 nan 8.290 nan 0.000 0.408 49 C N 0.033 118.916 119.300 -0.696 0.000 2.673 49 C HA 0.210 4.670 4.460 0.001 0.000 0.274 49 C C 1.127 175.521 174.990 -0.994 0.000 1.276 49 C CA -0.240 58.083 59.018 -1.159 0.000 1.701 49 C CB -1.202 25.121 27.740 -2.362 0.000 1.836 49 C HN 0.674 nan 8.230 nan 0.000 0.596 50 S N 0.166 115.530 115.700 -0.559 0.000 3.635 50 S HA -0.164 4.307 4.470 0.001 0.000 0.328 50 S C -0.149 174.352 174.600 -0.165 0.000 1.135 50 S CA 0.374 58.406 58.200 -0.281 0.000 0.942 50 S CB -1.605 61.493 63.200 -0.170 0.000 0.930 50 S HN 0.575 nan 8.310 nan 0.000 0.512 51 F N 2.212 122.064 119.950 -0.163 0.000 2.380 51 F HA 0.437 4.964 4.527 0.000 0.000 0.325 51 F C 1.336 177.099 175.800 -0.061 0.000 1.136 51 F CA -1.695 56.228 58.000 -0.128 0.000 1.171 51 F CB 0.376 39.247 39.000 -0.216 0.000 1.230 51 F HN 0.030 nan 8.300 nan 0.000 0.554 52 D N 0.539 121.056 120.400 0.194 0.000 2.383 52 D HA 0.044 4.685 4.640 0.001 0.000 0.248 52 D C 0.942 177.303 176.300 0.102 0.000 1.170 52 D CA -0.169 53.895 54.000 0.107 0.000 0.977 52 D CB 0.630 41.476 40.800 0.077 0.000 1.120 52 D HN 0.373 nan 8.370 nan 0.000 0.481 53 N N 0.559 119.302 118.700 0.071 0.000 2.205 53 N HA -0.176 4.565 4.740 0.001 0.000 0.186 53 N C 1.257 176.807 175.510 0.066 0.000 1.015 53 N CA 1.252 54.341 53.050 0.065 0.000 0.862 53 N CB 0.085 38.598 38.487 0.044 0.000 0.986 53 N HN 0.677 nan 8.380 nan 0.000 0.429 54 E N 0.583 120.816 120.200 0.055 0.000 2.476 54 E HA 0.041 4.392 4.350 0.001 0.000 0.196 54 E C 0.546 177.171 176.600 0.042 0.000 1.029 54 E CA -0.259 56.166 56.400 0.043 0.000 0.896 54 E CB -0.168 29.549 29.700 0.028 0.000 1.012 54 E HN 0.231 nan 8.360 nan 0.000 0.475 55 Q N 0.530 120.363 119.800 0.056 0.000 2.274 55 Q HA 0.330 4.671 4.340 0.001 0.000 0.280 55 Q C -0.397 175.644 176.000 0.069 0.000 1.047 55 Q CA -0.123 55.682 55.803 0.004 0.000 0.907 55 Q CB 0.540 29.230 28.738 -0.080 0.000 1.171 55 Q HN 0.446 nan 8.270 nan 0.000 0.381 56 L N 6.274 127.506 121.223 0.014 0.000 2.325 56 L HA 0.750 5.090 4.340 0.001 0.000 0.279 56 L C -1.137 175.785 176.870 0.086 0.000 1.054 56 L CA -0.194 54.653 54.840 0.012 0.000 0.804 56 L CB 0.651 42.694 42.059 -0.027 0.000 1.200 56 L HN 0.695 nan 8.230 nan 0.000 0.436 57 F N 0.110 119.996 119.950 -0.108 0.000 2.817 57 F HA 0.757 5.284 4.527 0.001 0.000 0.317 57 F C -1.057 174.790 175.800 0.078 0.000 1.168 57 F CA -0.888 57.082 58.000 -0.051 0.000 0.911 57 F CB 1.047 39.961 39.000 -0.143 0.000 1.337 57 F HN 0.326 nan 8.300 nan 0.000 0.464 58 T N 2.360 117.102 114.554 0.313 0.000 2.841 58 T HA 0.677 5.028 4.350 0.001 0.000 0.283 58 T C -0.706 174.295 174.700 0.501 0.000 1.000 58 T CA -0.534 61.715 62.100 0.248 0.000 0.977 58 T CB 1.471 70.443 68.868 0.173 0.000 0.979 58 T HN 0.600 nan 8.240 nan 0.000 0.446 59 M N 2.833 122.667 119.600 0.390 0.000 2.383 59 M HA 0.512 4.992 4.480 0.001 0.000 0.325 59 M C -0.600 175.937 176.300 0.395 0.000 1.092 59 M CA -0.739 54.839 55.300 0.463 0.000 0.961 59 M CB 2.174 35.019 32.600 0.409 0.000 1.672 59 M HN 0.296 nan 8.290 nan 0.000 0.438 60 K N 3.524 124.201 120.400 0.460 0.000 2.507 60 K HA 0.426 4.746 4.320 0.001 0.000 0.251 60 K C -1.522 175.306 176.600 0.380 0.000 0.943 60 K CA -0.747 55.752 56.287 0.352 0.000 0.794 60 K CB 2.286 34.975 32.500 0.316 0.000 1.188 60 K HN 0.693 nan 8.250 nan 0.000 0.428 61 W N 4.350 125.741 121.300 0.151 0.000 2.449 61 W HA 0.444 5.105 4.660 0.001 0.000 0.331 61 W C -0.979 175.613 176.519 0.121 0.000 1.119 61 W CA -1.018 56.399 57.345 0.119 0.000 1.240 61 W CB 0.281 29.786 29.460 0.075 0.000 1.251 61 W HN 0.233 nan 8.180 nan 0.000 0.576 62 I N 5.123 125.826 120.570 0.221 0.000 2.337 62 I HA 0.002 4.173 4.170 0.001 0.000 0.291 62 I C 0.623 176.731 176.117 -0.015 0.000 1.046 62 I CA -0.583 60.734 61.300 0.028 0.000 1.324 62 I CB -0.144 37.932 38.000 0.127 0.000 1.409 62 I HN 0.419 nan 8.210 nan 0.000 0.494 63 D N 5.519 125.695 120.400 -0.374 0.000 2.433 63 D HA 0.033 4.673 4.640 0.001 0.000 0.255 63 D C 1.012 177.320 176.300 0.013 0.000 1.226 63 D CA -0.446 53.399 54.000 -0.259 0.000 1.015 63 D CB 0.584 41.068 40.800 -0.526 0.000 1.091 63 D HN 0.637 nan 8.370 nan 0.000 0.527 64 E N -0.653 119.603 120.200 0.094 0.000 2.267 64 E HA -0.246 4.105 4.350 0.001 0.000 0.197 64 E C 0.889 177.509 176.600 0.034 0.000 0.998 64 E CA 1.180 57.630 56.400 0.083 0.000 0.830 64 E CB -0.369 29.389 29.700 0.096 0.000 0.751 64 E HN 0.619 nan 8.360 nan 0.000 0.491 65 E N 0.052 120.250 120.200 -0.002 0.000 2.479 65 E HA 0.117 4.468 4.350 0.001 0.000 0.193 65 E C 0.819 177.405 176.600 -0.024 0.000 1.049 65 E CA 0.208 56.599 56.400 -0.014 0.000 0.870 65 E CB 0.564 30.248 29.700 -0.027 0.000 0.944 65 E HN 0.505 nan 8.360 nan 0.000 0.492 66 G N 1.904 110.689 108.800 -0.025 0.000 2.141 66 G HA2 -0.199 3.762 3.960 0.001 0.000 0.242 66 G HA3 -0.199 3.762 3.960 0.001 0.000 0.242 66 G C -0.345 174.527 174.900 -0.047 0.000 0.982 66 G CA 0.003 45.091 45.100 -0.019 0.000 0.662 66 G HN 0.201 nan 8.290 nan 0.000 0.527 67 D N 1.422 121.764 120.400 -0.097 0.000 2.175 67 D HA 0.462 5.102 4.640 0.001 0.000 0.248 67 D C -2.218 173.976 176.300 -0.177 0.000 1.047 67 D CA -1.202 52.725 54.000 -0.122 0.000 0.883 67 D CB 1.964 42.683 40.800 -0.135 0.000 1.180 67 D HN 0.151 nan 8.370 nan 0.000 0.438 68 P HA 0.170 nan 4.420 nan 0.000 0.287 68 P C -0.615 176.565 177.300 -0.200 0.000 1.294 68 P CA -0.363 62.675 63.100 -0.103 0.000 0.776 68 P CB 0.474 32.175 31.700 0.000 0.000 0.889 69 C N 3.390 122.471 119.300 -0.366 0.000 2.264 69 C HA 0.316 4.776 4.460 0.001 0.000 0.324 69 C C 0.862 175.778 174.990 -0.124 0.000 1.267 69 C CA -0.092 58.700 59.018 -0.377 0.000 1.618 69 C CB 0.154 27.409 27.740 -0.809 0.000 2.278 69 C HN 0.503 nan 8.230 nan 0.000 0.499 70 T N 2.650 117.184 114.554 -0.035 0.000 2.834 70 T HA 0.232 4.583 4.350 0.001 0.000 0.298 70 T C -0.020 174.735 174.700 0.091 0.000 0.966 70 T CA 0.210 62.338 62.100 0.046 0.000 1.141 70 T CB 0.770 69.633 68.868 -0.008 0.000 0.905 70 T HN 0.612 nan 8.240 nan 0.000 0.535 71 V N 3.795 123.803 119.914 0.157 0.000 2.326 71 V HA 0.465 4.585 4.120 0.001 0.000 0.281 71 V C 0.183 176.286 176.094 0.016 0.000 1.015 71 V CA -0.178 62.184 62.300 0.104 0.000 0.823 71 V CB 1.288 33.236 31.823 0.209 0.000 1.009 71 V HN 0.951 nan 8.190 nan 0.000 0.436 72 S N 3.931 119.482 115.700 -0.248 0.000 2.819 72 S HA 0.339 4.810 4.470 0.001 0.000 0.249 72 S C 0.133 174.120 174.600 -1.020 0.000 1.030 72 S CA 0.176 58.149 58.200 -0.379 0.000 1.052 72 S CB 0.275 63.374 63.200 -0.169 0.000 1.017 72 S HN 1.081 nan 8.310 nan 0.000 0.576 73 S N 0.062 114.962 115.700 -1.334 0.000 2.615 73 S HA 0.495 4.965 4.470 0.001 0.000 0.269 73 S C 0.211 174.318 174.600 -0.822 0.000 1.161 73 S CA -0.632 56.908 58.200 -1.100 0.000 0.817 73 S CB 1.490 64.407 63.200 -0.471 0.000 1.131 73 S HN -0.073 nan 8.310 nan 0.000 0.467 74 Q N 0.096 119.659 119.800 -0.395 0.000 2.084 74 Q HA -0.015 4.326 4.340 0.001 0.000 0.202 74 Q C 1.783 177.696 176.000 -0.146 0.000 0.978 74 Q CA 2.093 57.813 55.803 -0.139 0.000 0.844 74 Q CB -0.640 28.075 28.738 -0.037 0.000 0.898 74 Q HN 0.719 nan 8.270 nan 0.000 0.426 75 L N 0.609 121.741 121.223 -0.152 0.000 2.012 75 L HA -0.176 4.165 4.340 0.001 0.000 0.210 75 L C 1.806 178.609 176.870 -0.112 0.000 1.073 75 L CA 2.128 56.905 54.840 -0.105 0.000 0.748 75 L CB -0.447 41.559 42.059 -0.089 0.000 0.891 75 L HN 0.303 nan 8.230 nan 0.000 0.431 76 E N -1.019 119.088 120.200 -0.155 0.000 2.106 76 E HA -0.216 4.135 4.350 0.001 0.000 0.192 76 E C 2.073 178.574 176.600 -0.165 0.000 0.984 76 E CA 1.135 57.474 56.400 -0.102 0.000 0.806 76 E CB -0.258 29.390 29.700 -0.088 0.000 0.750 76 E HN 0.377 nan 8.360 nan 0.000 0.458 77 L N 1.647 122.716 121.223 -0.256 0.000 2.056 77 L HA -0.167 4.174 4.340 0.001 0.000 0.207 77 L C 1.816 178.352 176.870 -0.556 0.000 1.078 77 L CA 1.806 56.378 54.840 -0.446 0.000 0.749 77 L CB -0.193 41.668 42.059 -0.330 0.000 0.901 77 L HN 0.030 nan 8.230 nan 0.000 0.433 78 E N -0.771 119.274 120.200 -0.257 0.000 2.118 78 E HA -0.287 4.063 4.350 0.001 0.000 0.195 78 E C 1.996 178.547 176.600 -0.082 0.000 0.992 78 E CA 1.274 57.615 56.400 -0.100 0.000 0.804 78 E CB -0.030 29.659 29.700 -0.018 0.000 0.741 78 E HN 0.494 nan 8.360 nan 0.000 0.458 79 E N 0.843 120.982 120.200 -0.100 0.000 2.107 79 E HA -0.099 4.252 4.350 0.001 0.000 0.191 79 E C 1.810 178.325 176.600 -0.142 0.000 0.982 79 E CA 1.169 57.547 56.400 -0.036 0.000 0.809 79 E CB -0.154 29.575 29.700 0.047 0.000 0.756 79 E HN 0.224 nan 8.360 nan 0.000 0.459 80 A N -0.032 122.534 122.820 -0.424 0.000 1.902 80 A HA -0.135 4.186 4.320 0.001 0.000 0.217 80 A C 1.943 179.244 177.584 -0.471 0.000 1.181 80 A CA 1.463 52.904 52.037 -0.994 0.000 0.623 80 A CB -0.851 17.301 19.000 -1.412 0.000 0.818 80 A HN 0.339 nan 8.150 nan 0.000 0.443 81 F N -0.339 119.438 119.950 -0.289 0.000 2.186 81 F HA -0.003 4.525 4.527 0.001 0.000 0.299 81 F C 2.364 178.158 175.800 -0.010 0.000 1.090 81 F CA 0.958 58.876 58.000 -0.137 0.000 1.307 81 F CB -0.836 38.100 39.000 -0.105 0.000 1.019 81 F HN 0.231 nan 8.300 nan 0.000 0.489 82 R N 0.579 121.173 120.500 0.157 0.000 2.073 82 R HA -0.141 4.200 4.340 0.001 0.000 0.234 82 R C 2.139 178.504 176.300 0.108 0.000 1.134 82 R CA 1.326 57.497 56.100 0.118 0.000 0.952 82 R CB -0.454 29.894 30.300 0.079 0.000 0.850 82 R HN 0.282 nan 8.270 nan 0.000 0.433 83 L N -0.411 120.865 121.223 0.087 0.000 2.156 83 L HA -0.156 4.185 4.340 0.001 0.000 0.208 83 L C 2.327 179.272 176.870 0.125 0.000 1.095 83 L CA 0.897 55.804 54.840 0.111 0.000 0.770 83 L CB -0.554 41.609 42.059 0.173 0.000 0.914 83 L HN 0.273 nan 8.230 nan 0.000 0.439 84 Y N 1.216 121.509 120.300 -0.012 0.000 2.128 84 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 84 Y C 2.578 178.498 175.900 0.034 0.000 1.154 84 Y CA 1.697 59.806 58.100 0.016 0.000 1.149 84 Y CB 0.050 38.525 38.460 0.025 0.000 0.976 84 Y HN 0.128 nan 8.280 nan 0.000 0.505 85 E N 0.052 120.309 120.200 0.096 0.000 2.046 85 E HA -0.166 4.185 4.350 0.001 0.000 0.190 85 E C 2.211 178.790 176.600 -0.034 0.000 0.982 85 E CA 1.111 57.505 56.400 -0.009 0.000 0.800 85 E CB -0.779 28.971 29.700 0.085 0.000 0.756 85 E HN 0.489 nan 8.360 nan 0.000 0.449 86 L N 2.145 123.378 121.223 0.016 0.000 2.042 86 L HA -0.130 4.210 4.340 0.001 0.000 0.210 86 L C 1.399 178.268 176.870 -0.002 0.000 1.076 86 L CA 1.710 56.559 54.840 0.016 0.000 0.749 86 L CB -0.495 41.590 42.059 0.043 0.000 0.893 86 L HN -0.007 nan 8.230 nan 0.000 0.432 87 N N 0.322 119.019 118.700 -0.005 0.000 2.461 87 N HA -0.045 4.696 4.740 0.001 0.000 0.188 87 N C 0.004 175.475 175.510 -0.064 0.000 1.134 87 N CA 0.244 53.288 53.050 -0.009 0.000 0.878 87 N CB 0.022 38.530 38.487 0.036 0.000 0.972 87 N HN 0.337 nan 8.380 nan 0.000 0.456 88 K N 1.130 121.453 120.400 -0.129 0.000 3.148 88 K HA -0.136 4.184 4.320 0.001 0.000 0.267 88 K C -1.058 175.408 176.600 -0.224 0.000 0.996 88 K CA 0.460 56.638 56.287 -0.181 0.000 0.737 88 K CB -0.964 31.479 32.500 -0.094 0.000 1.308 88 K HN 0.236 nan 8.250 nan 0.000 0.470 89 D N -0.330 119.859 120.400 -0.351 0.000 2.362 89 D HA 0.079 4.719 4.640 0.001 0.000 0.242 89 D C 1.070 177.194 176.300 -0.294 0.000 1.132 89 D CA 0.001 53.849 54.000 -0.253 0.000 0.907 89 D CB 1.185 41.909 40.800 -0.128 0.000 1.195 89 D HN 0.045 nan 8.370 nan 0.000 0.429 90 S N 0.549 116.224 115.700 -0.042 0.000 2.439 90 S HA 0.020 4.490 4.470 0.001 0.000 0.224 90 S C 0.314 175.036 174.600 0.203 0.000 1.029 90 S CA 0.394 58.621 58.200 0.045 0.000 0.946 90 S CB 0.331 63.561 63.200 0.051 0.000 0.797 90 S HN 0.446 nan 8.310 nan 0.000 0.504 91 E N 0.106 120.469 120.200 0.272 0.000 2.366 91 E HA 0.408 4.759 4.350 0.001 0.000 0.278 91 E C -1.854 174.962 176.600 0.359 0.000 0.923 91 E CA -0.748 55.839 56.400 0.310 0.000 0.761 91 E CB 2.016 31.805 29.700 0.147 0.000 1.231 91 E HN -0.021 nan 8.360 nan 0.000 0.443 92 L N 3.128 124.488 121.223 0.229 0.000 2.264 92 L HA 0.357 4.698 4.340 0.001 0.000 0.287 92 L C -1.392 175.570 176.870 0.153 0.000 1.039 92 L CA -0.661 54.286 54.840 0.178 0.000 0.829 92 L CB 0.714 42.751 42.059 -0.037 0.000 1.211 92 L HN 0.461 nan 8.230 nan 0.000 0.427 93 L N 6.986 128.328 121.223 0.198 0.000 2.315 93 L HA 0.511 4.852 4.340 0.001 0.000 0.283 93 L C -0.738 176.213 176.870 0.135 0.000 1.089 93 L CA 0.475 55.384 54.840 0.115 0.000 0.833 93 L CB 0.226 42.334 42.059 0.081 0.000 1.170 93 L HN 0.550 nan 8.230 nan 0.000 0.442 94 I N 5.162 125.774 120.570 0.069 0.000 2.418 94 I HA 0.300 4.471 4.170 0.001 0.000 0.287 94 I C -0.569 175.577 176.117 0.047 0.000 1.008 94 I CA -0.739 60.645 61.300 0.139 0.000 1.104 94 I CB 1.207 39.325 38.000 0.196 0.000 1.264 94 I HN 0.481 nan 8.210 nan 0.000 0.438 95 H N 5.522 124.727 119.070 0.225 0.000 2.562 95 H HA 0.380 4.937 4.556 0.001 0.000 0.314 95 H C -0.660 174.720 175.328 0.087 0.000 1.079 95 H CA -0.331 55.778 56.048 0.102 0.000 1.349 95 H CB 2.201 31.971 29.762 0.013 0.000 1.432 95 H HN 0.195 nan 8.280 nan 0.000 0.479 96 V N 5.993 125.987 119.914 0.133 0.000 2.347 96 V HA 0.170 4.291 4.120 0.001 0.000 0.280 96 V C -0.398 175.769 176.094 0.121 0.000 1.021 96 V CA -0.560 61.883 62.300 0.238 0.000 0.847 96 V CB 0.388 32.334 31.823 0.205 0.000 0.990 96 V HN 0.469 nan 8.190 nan 0.000 0.444 97 F N 7.285 127.487 119.950 0.420 0.000 2.361 97 F HA 0.515 5.043 4.527 0.001 0.000 0.364 97 F C -1.592 174.404 175.800 0.326 0.000 1.117 97 F CA -2.518 55.689 58.000 0.344 0.000 1.071 97 F CB 1.276 40.414 39.000 0.228 0.000 1.188 97 F HN 0.335 nan 8.300 nan 0.000 0.464 98 P HA 0.000 nan 4.420 nan 0.000 0.216 98 P CA 0.000 63.241 63.100 0.235 0.000 0.800 98 P CB 0.000 31.899 31.700 0.332 0.000 0.726