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 1tgm_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGSGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.684 174.600 0.141 0.000 1.055 1 S CA 0.000 58.231 58.200 0.051 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 L N 0.848 122.184 121.223 0.187 0.000 2.197 2 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 2 L C 2.266 179.253 176.870 0.196 0.000 1.095 2 L CA 1.404 56.401 54.840 0.262 0.000 0.764 2 L CB -1.004 41.186 42.059 0.218 0.000 0.897 2 L HN 0.738 nan 8.230 nan 0.000 0.436 3 L N -0.959 120.327 121.223 0.105 0.000 2.056 3 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 3 L C 2.497 179.409 176.870 0.071 0.000 1.078 3 L CA 1.590 56.469 54.840 0.065 0.000 0.749 3 L CB -1.026 41.046 42.059 0.021 0.000 0.901 3 L HN 0.286 nan 8.230 nan 0.000 0.433 4 E N -1.389 118.826 120.200 0.026 0.000 2.107 4 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 4 E C 1.914 178.657 176.600 0.239 0.000 0.982 4 E CA 0.617 57.052 56.400 0.058 0.000 0.809 4 E CB -0.336 29.139 29.700 -0.376 0.000 0.756 4 E HN 0.233 nan 8.360 nan 0.000 0.459 5 F N 1.023 121.038 119.950 0.108 0.000 2.102 5 F HA -0.044 4.483 4.527 0.000 0.000 0.298 5 F C 2.164 178.016 175.800 0.087 0.000 1.105 5 F CA 1.719 59.801 58.000 0.138 0.000 1.239 5 F CB -0.877 38.244 39.000 0.201 0.000 0.991 5 F HN 0.069 nan 8.300 nan 0.000 0.474 6 G N -0.122 108.696 108.800 0.030 0.000 2.442 6 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 6 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 6 G C 1.858 176.732 174.900 -0.044 0.000 1.141 6 G CA 0.860 45.913 45.100 -0.078 0.000 0.763 6 G HN 0.364 nan 8.290 nan 0.000 0.554 7 K N -0.337 120.091 120.400 0.046 0.000 2.062 7 K HA 0.074 4.394 4.320 -0.000 0.000 0.205 7 K C 2.453 179.110 176.600 0.094 0.000 1.051 7 K CA 0.920 57.258 56.287 0.087 0.000 0.941 7 K CB -0.233 32.361 32.500 0.156 0.000 0.719 7 K HN 0.342 nan 8.250 nan 0.000 0.440 8 M N 0.858 120.506 119.600 0.081 0.000 2.117 8 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 8 M C 1.931 178.194 176.300 -0.063 0.000 1.065 8 M CA 1.486 56.783 55.300 -0.006 0.000 1.114 8 M CB -0.061 32.482 32.600 -0.096 0.000 1.361 8 M HN 0.146 nan 8.290 nan 0.000 0.408 9 I N -0.148 120.322 120.570 -0.168 0.000 2.142 9 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 9 I C 2.302 178.356 176.117 -0.105 0.000 1.078 9 I CA 0.926 62.098 61.300 -0.212 0.000 1.343 9 I CB -0.541 37.215 38.000 -0.407 0.000 1.046 9 I HN 0.338 nan 8.210 nan 0.000 0.405 10 L N 1.068 122.250 121.223 -0.068 0.000 2.012 10 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 10 L C 2.376 179.241 176.870 -0.007 0.000 1.073 10 L CA 1.944 56.767 54.840 -0.028 0.000 0.748 10 L CB -0.677 41.375 42.059 -0.011 0.000 0.891 10 L HN 0.215 nan 8.230 nan 0.000 0.431 11 E N -0.918 119.291 120.200 0.015 0.000 2.077 11 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 11 E C 2.074 178.685 176.600 0.019 0.000 0.989 11 E CA 1.342 57.763 56.400 0.035 0.000 0.800 11 E CB -0.041 29.709 29.700 0.084 0.000 0.746 11 E HN 0.494 nan 8.360 nan 0.000 0.452 12 E N -0.222 119.980 120.200 0.004 0.000 2.072 12 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 12 E C 2.039 178.638 176.600 -0.002 0.000 0.982 12 E CA 1.802 58.203 56.400 0.001 0.000 0.803 12 E CB 0.139 29.833 29.700 -0.010 0.000 0.755 12 E HN 0.313 nan 8.360 nan 0.000 0.453 13 T N -3.630 110.915 114.554 -0.014 0.000 2.990 13 T HA 0.439 4.789 4.350 -0.000 0.000 0.250 13 T C 0.966 175.648 174.700 -0.031 0.000 1.041 13 T CA 0.349 62.440 62.100 -0.016 0.000 1.010 13 T CB 0.331 69.194 68.868 -0.009 0.000 1.003 13 T HN 0.329 nan 8.240 nan 0.000 0.499 17 L N 2.421 123.621 121.223 -0.038 0.000 2.380 17 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 17 L C 1.590 178.466 176.870 0.010 0.000 1.138 17 L CA 0.082 54.913 54.840 -0.016 0.000 0.832 17 L CB 1.052 43.103 42.059 -0.014 0.000 1.124 17 L HN 0.973 nan 8.230 nan 0.000 0.454 18 A N 4.293 127.120 122.820 0.013 0.000 1.892 18 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 18 A C 0.842 178.469 177.584 0.071 0.000 1.188 18 A CA 1.360 53.421 52.037 0.041 0.000 0.631 18 A CB -0.465 18.512 19.000 -0.039 0.000 0.822 18 A HN 0.528 nan 8.150 nan 0.000 0.447 19 I N 0.131 120.731 120.570 0.050 0.000 2.336 19 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 19 I C -1.769 174.365 176.117 0.028 0.000 0.991 19 I CA -1.730 59.602 61.300 0.054 0.000 1.227 19 I CB 1.851 39.885 38.000 0.057 0.000 1.366 19 I HN 0.085 nan 8.210 nan 0.000 0.466 20 P HA 0.223 nan 4.420 nan 0.000 0.269 20 P C 0.572 177.890 177.300 0.029 0.000 1.478 20 P CA 0.071 63.196 63.100 0.041 0.000 1.045 20 P CB 0.749 32.474 31.700 0.041 0.000 1.512 21 S N -0.453 115.219 115.700 -0.046 0.000 2.387 21 S HA -0.048 4.422 4.470 -0.000 0.000 0.226 21 S C 0.722 175.117 174.600 -0.343 0.000 1.026 21 S CA 1.069 59.148 58.200 -0.201 0.000 0.972 21 S CB -0.528 62.394 63.200 -0.465 0.000 0.814 21 S HN 0.283 nan 8.310 nan 0.000 0.477 22 Y N 0.545 120.826 120.300 -0.032 0.000 2.682 22 Y HA 0.280 4.830 4.550 -0.000 0.000 0.251 22 Y C 1.854 177.795 175.900 0.068 0.000 1.172 22 Y CA -0.331 57.721 58.100 -0.079 0.000 1.186 22 Y CB 0.179 38.412 38.460 -0.377 0.000 1.216 22 Y HN 0.257 nan 8.280 nan 0.000 0.540 23 S N -1.628 114.197 115.700 0.209 0.000 2.503 23 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 23 S C 1.073 175.810 174.600 0.229 0.000 1.003 23 S CA 0.470 58.801 58.200 0.218 0.000 0.910 23 S CB -0.091 63.209 63.200 0.166 0.000 0.790 23 S HN 0.190 nan 8.310 nan 0.000 0.514 24 S N -0.453 115.381 115.700 0.224 0.000 3.025 24 S HA 0.341 4.811 4.470 -0.000 0.000 0.251 24 S C -0.686 174.048 174.600 0.224 0.000 0.954 24 S CA -0.695 57.634 58.200 0.215 0.000 1.092 24 S CB -0.730 62.569 63.200 0.164 0.000 1.079 24 S HN 0.410 nan 8.310 nan 0.000 0.543 25 Y N 2.918 123.283 120.300 0.108 0.000 2.327 25 Y HA 0.537 5.087 4.550 -0.000 0.000 0.336 25 Y C 1.160 177.079 175.900 0.031 0.000 1.035 25 Y CA 1.272 59.402 58.100 0.050 0.000 1.165 25 Y CB 0.440 38.898 38.460 -0.003 0.000 1.181 25 Y HN 0.666 nan 8.280 nan 0.000 0.494 26 G N 3.157 111.773 108.800 -0.307 0.000 2.566 26 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.280 26 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.280 26 G C 0.726 175.566 174.900 -0.100 0.000 1.225 26 G CA 0.156 45.006 45.100 -0.416 0.000 0.966 26 G HN 0.837 nan 8.290 nan 0.000 0.560 27 c N -1.496 117.053 118.600 -0.084 0.000 2.865 27 c HA 0.478 5.048 4.570 -0.000 0.000 0.280 27 c C 1.943 175.831 174.090 -0.338 0.000 1.255 27 c CA 1.184 57.425 56.329 -0.146 0.000 1.705 27 c CB -0.846 41.542 42.510 -0.203 0.000 2.080 27 c HN 0.501 nan 8.230 nan 0.000 0.591 28 Y N -1.134 119.242 120.300 0.127 0.000 2.467 28 Y HA 0.241 4.791 4.550 -0.000 0.000 0.259 28 Y C 1.416 177.441 175.900 0.208 0.000 1.084 28 Y CA -0.275 57.925 58.100 0.166 0.000 1.275 28 Y CB -0.090 38.498 38.460 0.214 0.000 1.208 28 Y HN 0.072 nan 8.280 nan 0.000 0.511 29 c N 2.587 121.409 118.600 0.369 0.000 2.595 29 c HA 0.563 5.133 4.570 -0.000 0.000 0.374 29 c C 1.230 175.517 174.090 0.328 0.000 1.250 29 c CA 0.443 57.001 56.329 0.380 0.000 1.595 29 c CB -1.660 41.104 42.510 0.424 0.000 2.257 29 c HN 0.834 nan 8.230 nan 0.000 0.568 30 G N 3.095 112.092 108.800 0.329 0.000 2.512 30 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.210 30 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.210 30 G C -0.507 174.584 174.900 0.317 0.000 1.295 30 G CA -0.466 44.832 45.100 0.330 0.000 0.934 30 G HN 0.769 nan 8.290 nan 0.000 0.554 31 W N 2.107 123.490 121.300 0.139 0.000 2.603 31 W HA 0.412 5.072 4.660 0.000 0.000 0.349 31 W C 0.958 177.522 176.519 0.076 0.000 1.291 31 W CA 2.257 59.664 57.345 0.103 0.000 1.277 31 W CB -0.412 29.099 29.460 0.086 0.000 1.292 31 W HN 1.917 nan 8.180 nan 0.000 0.578 32 G N 3.218 111.860 108.800 -0.263 0.000 2.158 32 G HA2 0.428 4.388 3.960 -0.000 0.000 0.238 32 G HA3 0.428 4.388 3.960 -0.000 0.000 0.238 32 G C -0.471 174.279 174.900 -0.250 0.000 1.723 32 G CA -0.398 44.546 45.100 -0.260 0.000 0.911 32 G HN 1.011 nan 8.290 nan 0.000 0.741 33 G N -0.062 108.548 108.800 -0.317 0.000 5.252 33 G HA2 0.717 4.677 3.960 -0.000 0.000 0.214 33 G HA3 0.717 4.677 3.960 -0.000 0.000 0.214 33 G C 0.002 174.861 174.900 -0.068 0.000 0.817 33 G CA 0.931 45.971 45.100 -0.102 0.000 0.715 33 G HN 1.867 nan 8.290 nan 0.000 0.480 34 S N -1.203 114.291 115.700 -0.342 0.000 2.587 34 S HA 0.919 5.389 4.470 -0.000 0.000 0.269 34 S C 0.162 174.700 174.600 -0.103 0.000 1.154 34 S CA 0.154 58.312 58.200 -0.069 0.000 0.824 34 S CB 1.947 65.118 63.200 -0.050 0.000 1.118 34 S HN 2.072 nan 8.310 nan 0.000 0.462 35 G N 0.463 109.307 108.800 0.074 0.000 2.660 35 G HA2 0.113 4.073 3.960 -0.000 0.000 0.247 35 G HA3 0.113 4.073 3.960 -0.000 0.000 0.247 35 G C -0.526 174.466 174.900 0.153 0.000 1.328 35 G CA -0.382 44.758 45.100 0.067 0.000 0.884 35 G HN 1.416 nan 8.290 nan 0.000 0.531 36 T N 3.290 117.883 114.554 0.065 0.000 2.799 36 T HA 0.600 4.950 4.350 -0.000 0.000 0.286 36 T C -2.205 172.504 174.700 0.016 0.000 0.973 36 T CA -0.493 61.605 62.100 -0.002 0.000 1.035 36 T CB 1.606 70.446 68.868 -0.047 0.000 0.932 36 T HN 0.513 nan 8.240 nan 0.000 0.469 37 P HA 0.125 nan 4.420 nan 0.000 0.265 37 P C 0.724 177.938 177.300 -0.144 0.000 1.193 37 P CA -0.345 62.746 63.100 -0.015 0.000 0.765 37 P CB 0.632 32.256 31.700 -0.127 0.000 0.823 38 K N 1.803 122.029 120.400 -0.290 0.000 2.103 38 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 38 K C 0.691 177.045 176.600 -0.410 0.000 1.052 38 K CA 1.531 57.502 56.287 -0.527 0.000 0.945 38 K CB -0.412 31.333 32.500 -1.258 0.000 0.722 38 K HN 0.689 nan 8.250 nan 0.000 0.443 39 D N -3.444 116.790 120.400 -0.278 0.000 2.692 39 D HA 0.245 4.885 4.640 -0.000 0.000 0.290 39 D C 0.604 176.902 176.300 -0.002 0.000 1.281 39 D CA 0.016 53.956 54.000 -0.101 0.000 0.804 39 D CB 0.324 41.098 40.800 -0.043 0.000 1.331 39 D HN -0.130 nan 8.370 nan 0.000 0.432 40 A N 0.195 123.040 122.820 0.040 0.000 1.929 40 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 40 A C 1.973 179.624 177.584 0.113 0.000 1.211 40 A CA 3.269 55.344 52.037 0.064 0.000 0.657 40 A CB -1.589 17.455 19.000 0.074 0.000 0.827 40 A HN 0.677 nan 8.150 nan 0.000 0.462 41 T N -0.750 113.901 114.554 0.161 0.000 2.746 41 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 41 T C 1.713 176.574 174.700 0.269 0.000 1.039 41 T CA 1.618 63.856 62.100 0.230 0.000 1.142 41 T CB -0.409 68.497 68.868 0.064 0.000 0.866 41 T HN 0.581 nan 8.240 nan 0.000 0.444 42 D N 0.696 121.237 120.400 0.234 0.000 2.178 42 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 42 D C 2.346 178.763 176.300 0.195 0.000 0.974 42 D CA 0.824 54.973 54.000 0.247 0.000 0.841 42 D CB -0.040 40.820 40.800 0.101 0.000 0.953 42 D HN 0.252 nan 8.370 nan 0.000 0.478 43 R N -0.561 120.001 120.500 0.103 0.000 2.115 43 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 43 R C 2.520 178.879 176.300 0.099 0.000 1.111 43 R CA 0.956 57.092 56.100 0.061 0.000 0.976 43 R CB -0.434 29.865 30.300 -0.002 0.000 0.870 43 R HN 0.292 nan 8.270 nan 0.000 0.445 44 c N -0.238 118.420 118.600 0.097 0.000 2.413 44 c HA -0.164 4.406 4.570 -0.000 0.000 0.276 44 c C 2.885 176.989 174.090 0.024 0.000 1.248 44 c CA 0.335 56.660 56.329 -0.008 0.000 1.742 44 c CB -0.845 41.610 42.510 -0.091 0.000 2.017 44 c HN 0.615 nan 8.230 nan 0.000 0.481 45 c N -0.245 118.480 118.600 0.210 0.000 2.440 45 c HA -0.084 4.486 4.570 -0.000 0.000 0.278 45 c C 2.413 176.607 174.090 0.173 0.000 1.295 45 c CA 0.727 57.217 56.329 0.268 0.000 1.738 45 c CB -1.635 41.124 42.510 0.416 0.000 1.987 45 c HN 0.670 nan 8.230 nan 0.000 0.492 46 F N 1.828 121.738 119.950 -0.066 0.000 2.095 46 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 46 F C 2.238 177.908 175.800 -0.217 0.000 1.104 46 F CA 1.933 59.715 58.000 -0.364 0.000 1.232 46 F CB -0.528 38.105 39.000 -0.612 0.000 0.987 46 F HN 0.033 nan 8.300 nan 0.000 0.475 47 V N 0.285 120.143 119.914 -0.094 0.000 2.343 47 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 47 V C 2.557 178.513 176.094 -0.230 0.000 1.051 47 V CA 2.311 64.508 62.300 -0.171 0.000 1.036 47 V CB -1.084 30.706 31.823 -0.054 0.000 0.654 47 V HN 0.534 nan 8.190 nan 0.000 0.451 48 H N 0.036 118.928 119.070 -0.297 0.000 2.353 48 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 48 H C 2.146 177.174 175.328 -0.500 0.000 1.090 48 H CA 1.991 57.788 56.048 -0.418 0.000 1.327 48 H CB 0.106 29.630 29.762 -0.396 0.000 1.383 48 H HN 0.401 nan 8.280 nan 0.000 0.508 49 D N 0.007 120.187 120.400 -0.367 0.000 2.117 49 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 49 D C 2.520 178.616 176.300 -0.340 0.000 0.987 49 D CA 1.112 54.914 54.000 -0.330 0.000 0.829 49 D CB -0.691 40.009 40.800 -0.167 0.000 0.961 49 D HN 0.364 nan 8.370 nan 0.000 0.460 50 c N 0.006 118.335 118.600 -0.451 0.000 2.425 50 c HA -0.118 4.451 4.570 -0.000 0.000 0.277 50 c C 3.026 176.971 174.090 -0.243 0.000 1.280 50 c CA 0.018 56.119 56.329 -0.380 0.000 1.744 50 c CB -0.965 41.257 42.510 -0.481 0.000 1.989 50 c HN 0.486 nan 8.230 nan 0.000 0.491 51 c N -0.145 118.296 118.600 -0.265 0.000 2.432 51 c HA -0.130 4.440 4.570 -0.000 0.000 0.277 51 c C 2.658 176.702 174.090 -0.077 0.000 1.249 51 c CA 1.001 57.218 56.329 -0.187 0.000 1.725 51 c CB -1.461 40.910 42.510 -0.232 0.000 2.028 51 c HN 0.649 nan 8.230 nan 0.000 0.477 52 Y N 1.167 121.275 120.300 -0.319 0.000 2.224 52 Y HA 0.021 4.571 4.550 -0.000 0.000 0.289 52 Y C 2.704 178.496 175.900 -0.180 0.000 1.146 52 Y CA 1.305 59.245 58.100 -0.266 0.000 1.182 52 Y CB -1.538 36.739 38.460 -0.305 0.000 0.983 52 Y HN 0.437 nan 8.280 nan 0.000 0.524 53 G N -0.184 108.607 108.800 -0.015 0.000 2.470 53 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 53 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 53 G C 1.481 176.350 174.900 -0.053 0.000 1.121 53 G CA 0.700 45.772 45.100 -0.048 0.000 0.766 53 G HN 0.313 nan 8.290 nan 0.000 0.553 54 N N 0.230 118.895 118.700 -0.058 0.000 2.521 54 N HA 0.053 4.793 4.740 -0.000 0.000 0.188 54 N C 0.615 176.095 175.510 -0.050 0.000 1.146 54 N CA 0.355 53.373 53.050 -0.055 0.000 0.893 54 N CB 0.207 38.658 38.487 -0.060 0.000 0.975 54 N HN 0.303 nan 8.380 nan 0.000 0.451 55 L N 1.023 122.214 121.223 -0.053 0.000 2.784 55 L HA 0.402 4.742 4.340 -0.000 0.000 0.241 55 L C -2.361 174.469 176.870 -0.067 0.000 1.352 55 L CA -1.553 53.247 54.840 -0.066 0.000 0.911 55 L CB 0.809 42.812 42.059 -0.093 0.000 1.227 55 L HN -0.296 nan 8.230 nan 0.000 0.501 68 P HA -0.079 nan 4.420 nan 0.000 0.221 68 P C 0.935 178.108 177.300 -0.210 0.000 1.150 68 P CA 0.960 63.794 63.100 -0.442 0.000 0.800 68 P CB 0.722 31.638 31.700 -1.307 0.000 0.787 69 K N 0.312 120.645 120.400 -0.111 0.000 2.103 69 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 69 K C 2.188 178.812 176.600 0.040 0.000 1.052 69 K CA 1.810 58.116 56.287 0.031 0.000 0.945 69 K CB -0.100 32.440 32.500 0.067 0.000 0.722 69 K HN 0.235 nan 8.250 nan 0.000 0.443 70 S N -0.396 115.309 115.700 0.008 0.000 2.520 70 S HA 0.023 4.493 4.470 -0.000 0.000 0.219 70 S C 0.327 174.931 174.600 0.007 0.000 1.028 70 S CA -0.385 57.824 58.200 0.014 0.000 0.921 70 S CB 0.213 63.420 63.200 0.012 0.000 0.844 70 S HN 0.028 nan 8.310 nan 0.000 0.495 71 D N 2.566 122.968 120.400 0.003 0.000 2.325 71 D HA 0.277 4.917 4.640 -0.000 0.000 0.251 71 D C -0.359 175.964 176.300 0.037 0.000 1.196 71 D CA -0.071 53.940 54.000 0.018 0.000 0.866 71 D CB 0.632 41.441 40.800 0.015 0.000 1.101 71 D HN 0.230 nan 8.370 nan 0.000 0.476 72 R N 2.978 123.484 120.500 0.010 0.000 2.357 72 R HA 0.346 4.686 4.340 -0.000 0.000 0.296 72 R C -0.474 175.843 176.300 0.028 0.000 1.052 72 R CA -0.548 55.521 56.100 -0.052 0.000 0.988 72 R CB 0.761 31.026 30.300 -0.058 0.000 1.025 72 R HN 0.455 nan 8.270 nan 0.000 0.469 73 Y N -0.860 119.485 120.300 0.074 0.000 2.630 73 Y HA 0.629 5.179 4.550 0.000 0.000 0.337 73 Y C -0.730 175.237 175.900 0.111 0.000 1.051 73 Y CA -1.515 56.633 58.100 0.079 0.000 1.121 73 Y CB 1.065 39.574 38.460 0.081 0.000 1.299 73 Y HN 0.072 nan 8.280 nan 0.000 0.498 74 K N 1.550 122.159 120.400 0.348 0.000 2.207 74 K HA 0.384 4.704 4.320 -0.000 0.000 0.255 74 K C -1.648 175.180 176.600 0.379 0.000 0.941 74 K CA -0.686 55.742 56.287 0.236 0.000 0.825 74 K CB 2.119 34.681 32.500 0.103 0.000 1.119 74 K HN 0.959 nan 8.250 nan 0.000 0.430 75 Y N -0.850 119.566 120.300 0.193 0.000 2.534 75 Y HA 0.590 5.140 4.550 -0.000 0.000 0.345 75 Y C -0.852 175.105 175.900 0.096 0.000 1.031 75 Y CA -1.208 56.988 58.100 0.159 0.000 1.022 75 Y CB 1.567 40.161 38.460 0.224 0.000 1.292 75 Y HN 0.549 nan 8.280 nan 0.000 0.459 76 K N 2.084 122.569 120.400 0.141 0.000 2.395 76 K HA 0.737 5.057 4.320 -0.000 0.000 0.245 76 K C -1.305 175.385 176.600 0.150 0.000 1.017 76 K CA -1.313 54.992 56.287 0.029 0.000 0.852 76 K CB 2.404 34.915 32.500 0.019 0.000 1.311 76 K HN 0.803 nan 8.250 nan 0.000 0.452 77 R N 1.194 121.747 120.500 0.089 0.000 2.360 77 R HA 0.307 4.647 4.340 -0.000 0.000 0.318 77 R C -1.023 175.314 176.300 0.061 0.000 0.950 77 R CA -0.941 55.223 56.100 0.107 0.000 0.837 77 R CB 1.833 32.198 30.300 0.109 0.000 1.165 77 R HN 0.327 nan 8.270 nan 0.000 0.458 78 V N 5.585 125.533 119.914 0.057 0.000 2.284 78 V HA 0.063 4.183 4.120 -0.000 0.000 0.260 78 V C 0.301 176.414 176.094 0.033 0.000 1.084 78 V CA -0.209 62.113 62.300 0.037 0.000 0.894 78 V CB -0.374 31.469 31.823 0.033 0.000 1.119 78 V HN 0.858 nan 8.190 nan 0.000 0.484 79 N N 4.049 122.767 118.700 0.029 0.000 1.404 79 N HA -0.220 4.520 4.740 -0.000 0.000 0.158 79 N C 1.574 177.104 175.510 0.034 0.000 0.802 79 N CA 2.039 55.105 53.050 0.026 0.000 1.056 79 N CB -1.401 37.098 38.487 0.020 0.000 1.314 79 N HN 0.614 nan 8.380 nan 0.000 0.482 80 G N -0.093 108.725 108.800 0.030 0.000 2.494 80 G HA2 0.376 4.336 3.960 -0.000 0.000 0.216 80 G HA3 0.376 4.336 3.960 -0.000 0.000 0.216 80 G C 0.454 175.378 174.900 0.041 0.000 1.140 80 G CA 1.134 46.255 45.100 0.034 0.000 0.801 80 G HN 0.872 nan 8.290 nan 0.000 0.536 81 A N 0.171 123.014 122.820 0.038 0.000 2.498 81 A HA 0.507 4.827 4.320 -0.000 0.000 0.239 81 A C -0.012 177.610 177.584 0.064 0.000 1.068 81 A CA -0.134 51.925 52.037 0.037 0.000 0.766 81 A CB 0.151 19.168 19.000 0.029 0.000 1.003 81 A HN 0.259 nan 8.150 nan 0.000 0.497 82 I N 2.560 123.163 120.570 0.054 0.000 2.325 82 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 82 I C -0.602 175.563 176.117 0.079 0.000 1.019 82 I CA -0.220 61.132 61.300 0.087 0.000 1.302 82 I CB 1.331 39.328 38.000 -0.005 0.000 1.401 82 I HN 0.269 nan 8.210 nan 0.000 0.485 83 V N 6.190 126.185 119.914 0.134 0.000 2.407 83 V HA 0.229 4.349 4.120 -0.000 0.000 0.291 83 V C -0.162 176.013 176.094 0.135 0.000 1.018 83 V CA -0.696 61.662 62.300 0.096 0.000 0.842 83 V CB 1.506 33.375 31.823 0.077 0.000 0.996 83 V HN 0.798 nan 8.190 nan 0.000 0.426 84 c N 4.899 123.546 118.600 0.078 0.000 2.576 84 c HA 0.304 4.874 4.570 -0.000 0.000 0.401 84 c C 0.885 175.022 174.090 0.078 0.000 1.314 84 c CA -0.623 55.754 56.329 0.080 0.000 1.855 84 c CB -0.831 41.661 42.510 -0.030 0.000 2.537 84 c HN 0.797 nan 8.230 nan 0.000 0.578 85 E N 2.131 122.399 120.200 0.114 0.000 2.318 85 E HA 0.184 4.534 4.350 -0.000 0.000 0.265 85 E C 0.049 176.687 176.600 0.063 0.000 1.069 85 E CA -0.518 55.930 56.400 0.080 0.000 0.893 85 E CB 1.068 30.818 29.700 0.083 0.000 1.076 85 E HN 0.577 nan 8.360 nan 0.000 0.414 89 T N -1.210 113.360 114.554 0.027 0.000 2.788 89 T HA 0.423 4.773 4.350 -0.000 0.000 0.287 89 T C 2.021 176.723 174.700 0.003 0.000 1.007 89 T CA 1.137 63.245 62.100 0.013 0.000 1.005 89 T CB 1.245 70.120 68.868 0.012 0.000 1.012 89 T HN 1.705 nan 8.240 nan 0.000 0.530 90 S N -0.155 115.541 115.700 -0.006 0.000 2.370 90 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 90 S C 2.186 176.771 174.600 -0.025 0.000 1.033 90 S CA 1.261 59.451 58.200 -0.016 0.000 1.011 90 S CB -1.429 61.760 63.200 -0.018 0.000 0.852 90 S HN 0.802 nan 8.310 nan 0.000 0.457 91 c N 1.877 120.463 118.600 -0.023 0.000 2.436 91 c HA -0.016 4.553 4.570 -0.000 0.000 0.277 91 c C 2.896 176.968 174.090 -0.030 0.000 1.241 91 c CA 1.194 57.502 56.329 -0.035 0.000 1.721 91 c CB -1.470 41.020 42.510 -0.032 0.000 2.043 91 c HN 0.706 nan 8.230 nan 0.000 0.472 92 E N 0.709 120.913 120.200 0.007 0.000 2.118 92 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 92 E C 1.845 178.425 176.600 -0.034 0.000 0.992 92 E CA 1.194 57.625 56.400 0.052 0.000 0.804 92 E CB -0.189 29.576 29.700 0.108 0.000 0.741 92 E HN 0.600 nan 8.360 nan 0.000 0.458 93 N N 0.702 119.379 118.700 -0.040 0.000 2.084 93 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 93 N C 1.709 177.148 175.510 -0.118 0.000 1.030 93 N CA 1.094 54.099 53.050 -0.074 0.000 0.849 93 N CB -0.194 38.268 38.487 -0.042 0.000 1.012 93 N HN 0.133 nan 8.380 nan 0.000 0.423 94 R N 0.320 120.763 120.500 -0.095 0.000 2.115 94 R HA 0.144 4.484 4.340 -0.000 0.000 0.226 94 R C 2.248 178.475 176.300 -0.122 0.000 1.100 94 R CA 0.559 56.601 56.100 -0.098 0.000 0.980 94 R CB -0.196 30.061 30.300 -0.073 0.000 0.875 94 R HN 0.225 nan 8.270 nan 0.000 0.445 95 I N -0.001 120.484 120.570 -0.141 0.000 2.202 95 I HA -0.356 3.813 4.170 -0.000 0.000 0.242 95 I C 2.698 178.642 176.117 -0.287 0.000 1.091 95 I CA 0.970 62.185 61.300 -0.141 0.000 1.368 95 I CB -0.377 37.573 38.000 -0.084 0.000 1.058 95 I HN 0.308 nan 8.210 nan 0.000 0.410 96 c N 1.256 119.481 118.600 -0.625 0.000 2.413 96 c HA -0.170 4.400 4.570 -0.000 0.000 0.276 96 c C 2.848 176.693 174.090 -0.408 0.000 1.248 96 c CA 1.236 56.987 56.329 -0.964 0.000 1.742 96 c CB -0.961 40.978 42.510 -0.953 0.000 2.017 96 c HN 0.448 nan 8.230 nan 0.000 0.481 97 E N -0.113 119.936 120.200 -0.252 0.000 2.110 97 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 97 E C 2.289 178.814 176.600 -0.125 0.000 0.988 97 E CA 1.558 57.865 56.400 -0.154 0.000 0.804 97 E CB -0.763 28.870 29.700 -0.113 0.000 0.745 97 E HN 0.770 nan 8.360 nan 0.000 0.458 98 c N 1.325 119.860 118.600 -0.107 0.000 2.432 98 c HA -0.136 4.434 4.570 -0.000 0.000 0.277 98 c C 2.284 176.349 174.090 -0.043 0.000 1.249 98 c CA 0.745 57.027 56.329 -0.078 0.000 1.725 98 c CB -0.798 41.679 42.510 -0.055 0.000 2.028 98 c HN 0.394 nan 8.230 nan 0.000 0.477 99 D N 0.517 120.880 120.400 -0.062 0.000 2.117 99 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 99 D C 2.141 178.438 176.300 -0.005 0.000 0.982 99 D CA 1.069 55.021 54.000 -0.081 0.000 0.828 99 D CB -0.498 40.331 40.800 0.050 0.000 0.967 99 D HN 0.551 nan 8.370 nan 0.000 0.464 100 K N 0.806 121.156 120.400 -0.084 0.000 2.032 100 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 100 K C 2.008 178.546 176.600 -0.103 0.000 1.048 100 K CA 1.503 57.729 56.287 -0.101 0.000 0.927 100 K CB -0.107 32.323 32.500 -0.118 0.000 0.712 100 K HN 0.035 nan 8.250 nan 0.000 0.441 101 A N 1.062 123.815 122.820 -0.111 0.000 1.908 101 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 101 A C 2.372 179.831 177.584 -0.208 0.000 1.181 101 A CA 1.995 53.955 52.037 -0.130 0.000 0.627 101 A CB -0.904 18.029 19.000 -0.113 0.000 0.818 101 A HN 0.537 nan 8.150 nan 0.000 0.445 102 A N -0.224 122.440 122.820 -0.259 0.000 1.902 102 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 102 A C 2.513 179.660 177.584 -0.730 0.000 1.181 102 A CA 2.095 53.796 52.037 -0.561 0.000 0.623 102 A CB -1.024 17.598 19.000 -0.630 0.000 0.818 102 A HN 1.070 nan 8.150 nan 0.000 0.443 103 A N -0.143 122.497 122.820 -0.300 0.000 1.902 103 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 103 A C 2.120 179.622 177.584 -0.138 0.000 1.181 103 A CA 1.574 53.511 52.037 -0.165 0.000 0.623 103 A CB -0.590 18.371 19.000 -0.065 0.000 0.818 103 A HN 0.492 nan 8.150 nan 0.000 0.443 104 I N -1.094 119.392 120.570 -0.140 0.000 2.252 104 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 104 I C 2.668 178.727 176.117 -0.096 0.000 1.102 104 I CA 1.116 62.362 61.300 -0.090 0.000 1.385 104 I CB -0.361 37.591 38.000 -0.079 0.000 1.064 104 I HN 0.548 nan 8.210 nan 0.000 0.414 105 c N 0.828 119.317 118.600 -0.185 0.000 2.413 105 c HA -0.222 4.348 4.570 -0.000 0.000 0.276 105 c C 2.814 176.871 174.090 -0.054 0.000 1.248 105 c CA 0.755 56.987 56.329 -0.161 0.000 1.742 105 c CB -1.063 41.291 42.510 -0.261 0.000 2.017 105 c HN 0.423 nan 8.230 nan 0.000 0.481 106 F N 1.524 121.412 119.950 -0.103 0.000 2.095 106 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 106 F C 2.534 178.305 175.800 -0.049 0.000 1.104 106 F CA 1.997 59.925 58.000 -0.121 0.000 1.232 106 F CB -1.382 37.403 39.000 -0.359 0.000 0.987 106 F HN 0.216 nan 8.300 nan 0.000 0.475 107 R N 0.785 121.360 120.500 0.126 0.000 2.096 107 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 107 R C 2.072 178.407 176.300 0.060 0.000 1.127 107 R CA 1.692 57.833 56.100 0.068 0.000 0.968 107 R CB -0.808 29.510 30.300 0.029 0.000 0.861 107 R HN 0.404 nan 8.270 nan 0.000 0.440 108 Q N -0.475 119.354 119.800 0.048 0.000 2.291 108 Q HA -0.017 4.323 4.340 -0.000 0.000 0.205 108 Q C 0.344 176.381 176.000 0.063 0.000 0.970 108 Q CA 1.303 57.130 55.803 0.039 0.000 0.876 108 Q CB 0.220 28.968 28.738 0.017 0.000 0.935 108 Q HN 0.404 nan 8.270 nan 0.000 0.455 109 N N -0.306 118.454 118.700 0.100 0.000 2.234 109 N HA 0.093 4.832 4.740 -0.000 0.000 0.227 109 N C 0.857 176.461 175.510 0.156 0.000 1.151 109 N CA -0.011 53.112 53.050 0.123 0.000 0.865 109 N CB 0.574 39.145 38.487 0.139 0.000 1.066 109 N HN 0.266 nan 8.380 nan 0.000 0.515 110 L N 1.256 122.558 121.223 0.133 0.000 2.079 110 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 110 L C 2.032 178.978 176.870 0.127 0.000 1.081 110 L CA 1.458 56.371 54.840 0.121 0.000 0.752 110 L CB -0.370 41.724 42.059 0.057 0.000 0.896 110 L HN 0.388 nan 8.230 nan 0.000 0.433 111 N N -1.390 117.370 118.700 0.100 0.000 2.430 111 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 111 N C 1.203 176.779 175.510 0.111 0.000 1.032 111 N CA 1.436 54.539 53.050 0.088 0.000 0.893 111 N CB -0.214 38.311 38.487 0.063 0.000 0.957 111 N HN 0.342 nan 8.380 nan 0.000 0.442 112 T N -4.677 109.962 114.554 0.141 0.000 3.040 112 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 112 T C 0.092 174.915 174.700 0.206 0.000 1.005 112 T CA -0.767 61.421 62.100 0.147 0.000 0.906 112 T CB -0.623 68.319 68.868 0.122 0.000 1.082 112 T HN 0.276 nan 8.240 nan 0.000 0.531 113 Y N 2.897 123.258 120.300 0.102 0.000 2.810 113 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 113 Y C 0.233 176.234 175.900 0.169 0.000 1.243 113 Y CA 0.087 58.257 58.100 0.117 0.000 1.537 113 Y CB 0.340 38.794 38.460 -0.009 0.000 1.265 113 Y HN 0.239 nan 8.280 nan 0.000 0.572 114 S N 5.615 121.287 115.700 -0.048 0.000 2.561 114 S HA 0.311 4.781 4.470 -0.000 0.000 0.303 114 S C 0.395 174.901 174.600 -0.158 0.000 1.110 114 S CA -0.913 57.269 58.200 -0.029 0.000 1.034 114 S CB 1.120 64.292 63.200 -0.047 0.000 1.010 114 S HN 0.868 nan 8.310 nan 0.000 0.482 115 K N 2.664 123.041 120.400 -0.038 0.000 2.442 115 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 115 K C 1.845 178.367 176.600 -0.130 0.000 1.044 115 K CA 1.113 57.389 56.287 -0.018 0.000 0.948 115 K CB -0.034 32.501 32.500 0.059 0.000 0.762 115 K HN 0.710 nan 8.250 nan 0.000 0.472 116 K N -0.450 119.797 120.400 -0.255 0.000 2.362 116 K HA -0.138 4.182 4.320 -0.000 0.000 0.200 116 K C 0.757 177.125 176.600 -0.387 0.000 1.046 116 K CA 1.255 57.343 56.287 -0.332 0.000 0.952 116 K CB -0.009 32.224 32.500 -0.446 0.000 0.753 116 K HN 0.059 nan 8.250 nan 0.000 0.466 117 Y N 1.033 121.118 120.300 -0.358 0.000 2.457 117 Y HA 0.327 4.877 4.550 -0.000 0.000 0.263 117 Y C 0.469 176.034 175.900 -0.559 0.000 1.164 117 Y CA -0.511 57.214 58.100 -0.626 0.000 1.274 117 Y CB -0.058 37.644 38.460 -1.263 0.000 1.097 117 Y HN -0.033 nan 8.280 nan 0.000 0.523 118 M N 0.357 119.853 119.600 -0.172 0.000 2.233 118 M HA 0.106 4.586 4.480 -0.000 0.000 0.350 118 M C 0.579 176.913 176.300 0.057 0.000 1.176 118 M CA 0.231 55.528 55.300 -0.007 0.000 1.150 118 M CB 0.516 33.150 32.600 0.056 0.000 1.530 118 M HN 0.156 nan 8.290 nan 0.000 0.459 119 L N 1.614 122.895 121.223 0.096 0.000 3.843 119 L HA -0.279 4.061 4.340 -0.000 0.000 0.411 119 L C -0.472 176.472 176.870 0.124 0.000 1.205 119 L CA -0.014 54.888 54.840 0.102 0.000 0.945 119 L CB -2.147 39.952 42.059 0.066 0.000 1.929 119 L HN 0.625 nan 8.230 nan 0.000 0.934 120 Y N 3.596 123.894 120.300 -0.005 0.000 2.717 120 Y HA 0.180 4.730 4.550 -0.000 0.000 0.330 120 Y C -1.008 174.906 175.900 0.023 0.000 1.217 120 Y CA -1.684 56.410 58.100 -0.009 0.000 1.506 120 Y CB 0.516 38.954 38.460 -0.037 0.000 1.268 120 Y HN 0.029 nan 8.280 nan 0.000 0.561 121 P HA 0.008 nan 4.420 nan 0.000 0.275 121 P C -0.271 176.964 177.300 -0.108 0.000 1.227 121 P CA -0.279 62.764 63.100 -0.095 0.000 0.781 121 P CB 0.971 32.700 31.700 0.049 0.000 0.906 125 L N 1.218 121.938 121.223 -0.837 0.000 2.591 125 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 125 L C 0.006 176.788 176.870 -0.146 0.000 1.133 125 L CA 0.164 54.610 54.840 -0.657 0.000 0.880 125 L CB -0.016 41.527 42.059 -0.860 0.000 1.033 125 L HN 0.265 nan 8.230 nan 0.000 0.450 126 c N 1.384 119.941 118.600 -0.072 0.000 2.200 126 c HA 0.346 4.916 4.570 -0.000 0.000 0.328 126 c C 0.584 174.663 174.090 -0.018 0.000 1.148 126 c CA -0.719 55.609 56.329 -0.002 0.000 1.624 126 c CB -0.582 41.916 42.510 -0.019 0.000 2.167 126 c HN 0.209 nan 8.230 nan 0.000 0.484 127 K N 2.080 122.476 120.400 -0.005 0.000 2.345 127 K HA 0.685 5.005 4.320 -0.000 0.000 0.255 127 K C 0.355 176.963 176.600 0.013 0.000 0.934 127 K CA 0.333 56.622 56.287 0.003 0.000 0.801 127 K CB 1.696 34.195 32.500 -0.001 0.000 1.137 127 K HN 0.981 nan 8.250 nan 0.000 0.424 128 G N 1.982 110.794 108.800 0.020 0.000 2.500 128 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.209 128 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.209 128 G C -1.360 173.566 174.900 0.044 0.000 1.283 128 G CA -0.777 44.337 45.100 0.024 0.000 0.960 128 G HN 0.492 nan 8.290 nan 0.000 0.528 129 E N -0.924 119.300 120.200 0.040 0.000 2.367 129 E HA 0.670 5.020 4.350 -0.000 0.000 0.273 129 E C -1.101 175.518 176.600 0.033 0.000 0.903 129 E CA -0.709 55.731 56.400 0.067 0.000 0.764 129 E CB 2.541 32.277 29.700 0.061 0.000 1.252 129 E HN 0.549 nan 8.360 nan 0.000 0.446 130 L N 1.993 123.253 121.223 0.060 0.000 2.409 130 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 130 L C -0.286 176.685 176.870 0.168 0.000 0.980 130 L CA -0.470 54.358 54.840 -0.020 0.000 0.826 130 L CB 1.883 43.694 42.059 -0.412 0.000 1.268 130 L HN 0.291 nan 8.230 nan 0.000 0.407 133 c N 0.000 118.679 118.600 0.132 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.349 56.329 0.034 0.000 1.963 133 c CB 0.000 42.435 42.510 -0.125 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568