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 2ad6_1_D DATA FIRST_RESID 1 DATA SEQUENCE YDGQNcKEPG NcWENKPGYP EKIAGSKYDP KHDPVELNKQ EESIKAMDAR DATA SEQUENCE NAKRIANAKS SGNFVFDVK 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 Y HA 0.000 nan 4.550 nan 0.000 0.000 1 Y C 0.000 175.845 175.900 -0.092 0.000 0.000 1 Y CA 0.000 58.018 58.100 -0.137 0.000 0.000 1 Y CB 0.000 38.338 38.460 -0.204 0.000 0.000 2 D N 1.939 122.222 120.400 -0.194 0.000 2.395 2 D HA 0.308 4.948 4.640 0.000 0.000 0.213 2 D C 1.638 177.755 176.300 -0.303 0.000 1.110 2 D CA 0.425 54.265 54.000 -0.266 0.000 0.835 2 D CB 0.316 41.043 40.800 -0.121 0.000 0.965 2 D HN 1.116 nan 8.370 nan 0.000 0.505 3 G N 0.782 109.382 108.800 -0.333 0.000 2.184 3 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 3 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 3 G C 0.942 175.833 174.900 -0.016 0.000 0.975 3 G CA 0.423 45.438 45.100 -0.142 0.000 0.642 3 G HN 0.363 nan 8.290 nan 0.000 0.536 4 Q N -0.101 119.687 119.800 -0.020 0.000 2.282 4 Q HA 0.166 4.507 4.340 0.000 0.000 0.206 4 Q C 0.627 176.637 176.000 0.016 0.000 0.878 4 Q CA 0.092 55.894 55.803 -0.003 0.000 0.944 4 Q CB 0.218 28.945 28.738 -0.018 0.000 1.100 4 Q HN 0.746 nan 8.270 nan 0.000 0.509 5 N N 0.625 119.346 118.700 0.034 0.000 2.621 5 N HA 0.213 4.953 4.740 0.000 0.000 0.237 5 N C -1.190 174.346 175.510 0.043 0.000 0.997 5 N CA -0.250 52.817 53.050 0.030 0.000 0.918 5 N CB 0.636 39.135 38.487 0.020 0.000 1.122 5 N HN -0.009 nan 8.380 nan 0.000 0.510 6 c N 3.414 122.039 118.600 0.042 0.000 2.295 6 c HA 0.238 4.808 4.570 0.000 0.000 0.331 6 c C 1.725 175.841 174.090 0.043 0.000 1.280 6 c CA -0.817 55.543 56.329 0.053 0.000 1.746 6 c CB 0.675 43.216 42.510 0.051 0.000 2.328 6 c HN 0.744 nan 8.230 nan 0.000 0.521 7 K N 1.662 122.093 120.400 0.051 0.000 2.155 7 K HA 0.070 4.390 4.320 0.000 0.000 0.203 7 K C 0.194 176.818 176.600 0.040 0.000 1.052 7 K CA 1.143 57.456 56.287 0.043 0.000 0.948 7 K CB 0.443 32.975 32.500 0.053 0.000 0.728 7 K HN 0.792 nan 8.250 nan 0.000 0.448 8 E N 0.117 120.345 120.200 0.046 0.000 2.412 8 E HA 0.295 4.646 4.350 0.000 0.000 0.279 8 E C -2.900 173.724 176.600 0.040 0.000 0.984 8 E CA -2.857 53.566 56.400 0.038 0.000 0.788 8 E CB 2.181 31.903 29.700 0.037 0.000 1.277 8 E HN -0.168 nan 8.360 nan 0.000 0.455 9 P HA 0.030 nan 4.420 nan 0.000 0.263 9 P C 0.469 177.790 177.300 0.035 0.000 1.195 9 P CA 1.166 64.284 63.100 0.030 0.000 0.762 9 P CB 0.260 31.974 31.700 0.023 0.000 0.799 10 G N 2.385 111.209 108.800 0.041 0.000 2.159 10 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 10 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 10 G C 0.287 175.223 174.900 0.061 0.000 0.977 10 G CA -0.146 44.981 45.100 0.045 0.000 0.652 10 G HN 0.655 nan 8.290 nan 0.000 0.531 11 N N -0.187 118.557 118.700 0.073 0.000 2.716 11 N HA 0.449 5.189 4.740 0.000 0.000 0.253 11 N C 0.525 176.109 175.510 0.123 0.000 1.170 11 N CA -0.022 53.087 53.050 0.099 0.000 0.807 11 N CB 0.229 38.765 38.487 0.082 0.000 1.183 11 N HN 0.137 nan 8.380 nan 0.000 0.524 12 c N 1.547 120.243 118.600 0.161 0.000 3.104 12 c HA 0.297 4.867 4.570 0.000 0.000 0.284 12 c C 0.785 175.019 174.090 0.241 0.000 1.326 12 c CA -1.002 55.428 56.329 0.168 0.000 1.725 12 c CB -1.978 40.617 42.510 0.141 0.000 2.156 12 c HN 0.748 nan 8.230 nan 0.000 0.638 13 W N 3.264 124.607 121.300 0.072 0.000 2.170 13 W HA 0.333 4.993 4.660 0.000 0.000 0.342 13 W C 0.026 176.429 176.519 -0.192 0.000 1.294 13 W CA 1.040 58.352 57.345 -0.055 0.000 1.246 13 W CB 0.391 29.791 29.460 -0.099 0.000 1.156 13 W HN 0.294 nan 8.180 nan 0.000 0.572 14 E N 3.754 122.879 120.200 -1.791 0.000 2.356 14 E HA 0.094 4.444 4.350 0.000 0.000 0.275 14 E C -0.582 174.662 176.600 -2.261 0.000 0.904 14 E CA -1.141 54.327 56.400 -1.554 0.000 0.757 14 E CB 1.299 30.593 29.700 -0.676 0.000 1.232 14 E HN 0.461 nan 8.360 nan 0.000 0.442 15 N N 2.086 119.863 118.700 -1.539 0.000 2.518 15 N HA 0.095 4.835 4.740 0.000 0.000 0.266 15 N C -0.544 174.702 175.510 -0.441 0.000 1.196 15 N CA -0.070 52.474 53.050 -0.842 0.000 0.947 15 N CB 0.991 39.334 38.487 -0.239 0.000 1.098 15 N HN 0.281 nan 8.380 nan 0.000 0.450 16 K N 0.916 121.182 120.400 -0.224 0.000 2.168 16 K HA 0.230 4.550 4.320 0.000 0.000 0.258 16 K C -2.071 174.629 176.600 0.168 0.000 1.010 16 K CA -1.420 54.846 56.287 -0.035 0.000 0.929 16 K CB 0.237 32.682 32.500 -0.092 0.000 0.998 16 K HN 0.517 nan 8.250 nan 0.000 0.479 17 P HA -0.094 nan 4.420 nan 0.000 0.263 17 P C 0.437 177.845 177.300 0.179 0.000 1.195 17 P CA 0.776 63.954 63.100 0.130 0.000 0.762 17 P CB 0.486 32.236 31.700 0.084 0.000 0.799 18 G N 2.088 110.926 108.800 0.063 0.000 2.175 18 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 18 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 18 G C -0.431 174.313 174.900 -0.261 0.000 0.982 18 G CA -0.314 44.722 45.100 -0.107 0.000 0.641 18 G HN 0.504 nan 8.290 nan 0.000 0.527 19 Y N 1.571 121.915 120.300 0.072 0.000 2.487 19 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 19 Y C -1.696 174.269 175.900 0.109 0.000 1.076 19 Y CA -2.130 56.042 58.100 0.122 0.000 1.115 19 Y CB 1.837 40.335 38.460 0.062 0.000 1.235 19 Y HN -0.009 nan 8.280 nan 0.000 0.468 20 P HA 0.111 nan 4.420 nan 0.000 0.274 20 P C -0.383 177.067 177.300 0.249 0.000 1.231 20 P CA -0.148 63.081 63.100 0.214 0.000 0.790 20 P CB 1.372 33.192 31.700 0.201 0.000 0.951 21 E N 0.602 120.916 120.200 0.190 0.000 2.152 21 E HA -0.054 4.296 4.350 0.000 0.000 0.192 21 E C 0.185 176.943 176.600 0.263 0.000 0.983 21 E CA 1.057 57.604 56.400 0.245 0.000 0.818 21 E CB 0.109 29.894 29.700 0.143 0.000 0.758 21 E HN 0.449 nan 8.360 nan 0.000 0.467 22 K N 0.614 121.113 120.400 0.164 0.000 2.443 22 K HA 0.266 4.586 4.320 0.000 0.000 0.252 22 K C 0.612 177.272 176.600 0.100 0.000 0.933 22 K CA -0.207 56.140 56.287 0.100 0.000 0.792 22 K CB 1.950 34.490 32.500 0.066 0.000 1.185 22 K HN -0.014 nan 8.250 nan 0.000 0.425 23 I N -0.836 119.781 120.570 0.078 0.000 3.226 23 I HA 0.158 4.328 4.170 0.000 0.000 0.277 23 I C 0.809 176.959 176.117 0.055 0.000 1.243 23 I CA 0.002 61.363 61.300 0.101 0.000 1.459 23 I CB 0.205 38.268 38.000 0.106 0.000 1.093 23 I HN 0.344 nan 8.210 nan 0.000 0.453 24 A N 2.008 124.843 122.820 0.026 0.000 2.524 24 A HA 0.417 4.737 4.320 0.000 0.000 0.250 24 A C 1.515 179.105 177.584 0.011 0.000 1.078 24 A CA 0.683 52.724 52.037 0.008 0.000 0.761 24 A CB -0.605 18.397 19.000 0.003 0.000 1.012 24 A HN 0.987 nan 8.150 nan 0.000 0.500 25 G N 1.534 110.333 108.800 -0.001 0.000 2.199 25 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 25 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 25 G C 0.712 175.603 174.900 -0.014 0.000 0.982 25 G CA 1.109 46.204 45.100 -0.007 0.000 0.632 25 G HN 2.159 nan 8.290 nan 0.000 0.529 26 S N -0.195 115.502 115.700 -0.004 0.000 2.713 26 S HA 0.609 5.079 4.470 0.000 0.000 0.277 26 S C 1.351 175.898 174.600 -0.088 0.000 1.168 26 S CA 0.337 58.520 58.200 -0.029 0.000 0.994 26 S CB 1.376 64.599 63.200 0.038 0.000 1.054 26 S HN 0.845 nan 8.310 nan 0.000 0.555 27 K N -0.707 119.559 120.400 -0.224 0.000 2.555 27 K HA -0.001 4.319 4.320 0.000 0.000 0.193 27 K C -0.070 176.331 176.600 -0.330 0.000 1.032 27 K CA 0.888 56.987 56.287 -0.312 0.000 1.004 27 K CB -0.452 31.790 32.500 -0.429 0.000 0.804 27 K HN 0.652 nan 8.250 nan 0.000 0.496 28 Y N 1.322 121.630 120.300 0.013 0.000 2.555 28 Y HA 0.201 4.751 4.550 0.000 0.000 0.259 28 Y C -0.054 175.835 175.900 -0.018 0.000 1.179 28 Y CA -1.677 56.435 58.100 0.019 0.000 1.230 28 Y CB -0.019 38.480 38.460 0.066 0.000 1.146 28 Y HN 0.098 nan 8.280 nan 0.000 0.526 29 D N 2.917 123.356 120.400 0.065 0.000 2.434 29 D HA -0.011 4.630 4.640 0.000 0.000 0.252 29 D C -1.320 174.941 176.300 -0.065 0.000 1.185 29 D CA -1.146 52.851 54.000 -0.005 0.000 0.886 29 D CB 1.375 42.161 40.800 -0.025 0.000 1.148 29 D HN 0.140 nan 8.370 nan 0.000 0.483 30 P HA -0.092 nan 4.420 nan 0.000 0.225 30 P C -0.241 176.832 177.300 -0.379 0.000 1.156 30 P CA 0.361 63.240 63.100 -0.368 0.000 0.787 30 P CB 0.156 31.407 31.700 -0.748 0.000 0.802 31 K N -0.207 120.044 120.400 -0.248 0.000 3.156 31 K HA -0.155 4.165 4.320 0.000 0.000 0.266 31 K C -0.126 176.429 176.600 -0.074 0.000 0.966 31 K CA 0.306 56.520 56.287 -0.121 0.000 0.719 31 K CB -1.888 30.575 32.500 -0.063 0.000 1.333 31 K HN 0.491 nan 8.250 nan 0.000 0.468 32 H N 1.084 120.157 119.070 0.004 0.000 2.815 32 H HA 0.016 4.572 4.556 0.000 0.000 0.350 32 H C 0.411 175.739 175.328 0.000 0.000 1.080 32 H CA -0.052 55.997 56.048 0.001 0.000 1.433 32 H CB 0.672 30.432 29.762 -0.003 0.000 1.432 32 H HN 0.195 nan 8.280 nan 0.000 0.592 33 D N 3.655 124.139 120.400 0.140 0.000 2.316 33 D HA 0.112 4.753 4.640 0.000 0.000 0.245 33 D C -1.723 174.607 176.300 0.050 0.000 1.171 33 D CA -2.224 51.818 54.000 0.070 0.000 0.856 33 D CB 1.200 42.029 40.800 0.049 0.000 1.090 33 D HN 0.161 nan 8.370 nan 0.000 0.476 34 P HA -0.174 nan 4.420 nan 0.000 0.216 34 P C 1.502 178.807 177.300 0.009 0.000 1.150 34 P CA 0.621 63.734 63.100 0.022 0.000 0.843 34 P CB 0.356 32.067 31.700 0.019 0.000 0.787 35 V N 0.156 120.077 119.914 0.011 0.000 2.343 35 V HA -0.228 3.892 4.120 0.000 0.000 0.247 35 V C 2.382 178.476 176.094 -0.000 0.000 1.051 35 V CA 1.806 64.109 62.300 0.005 0.000 1.036 35 V CB -0.982 30.845 31.823 0.007 0.000 0.654 35 V HN 0.155 nan 8.190 nan 0.000 0.451 36 E N 0.078 120.278 120.200 0.001 0.000 2.072 36 E HA -0.109 4.241 4.350 0.000 0.000 0.191 36 E C 2.270 178.853 176.600 -0.028 0.000 0.985 36 E CA 0.967 57.361 56.400 -0.009 0.000 0.801 36 E CB -0.300 29.397 29.700 -0.004 0.000 0.750 36 E HN 0.515 nan 8.360 nan 0.000 0.452 37 L N 0.747 121.950 121.223 -0.034 0.000 2.079 37 L HA -0.205 4.135 4.340 0.000 0.000 0.210 37 L C 1.655 178.503 176.870 -0.038 0.000 1.081 37 L CA 1.250 56.057 54.840 -0.056 0.000 0.752 37 L CB -0.489 41.541 42.059 -0.048 0.000 0.896 37 L HN 0.130 nan 8.230 nan 0.000 0.433 38 N N -0.653 118.033 118.700 -0.022 0.000 2.398 38 N HA -0.053 4.687 4.740 0.000 0.000 0.188 38 N C 1.453 176.954 175.510 -0.015 0.000 1.122 38 N CA -0.073 52.967 53.050 -0.016 0.000 0.866 38 N CB 0.234 38.715 38.487 -0.010 0.000 0.970 38 N HN 0.290 nan 8.380 nan 0.000 0.462 39 K N 0.994 121.384 120.400 -0.016 0.000 2.097 39 K HA -0.162 4.158 4.320 0.000 0.000 0.206 39 K C 1.716 178.309 176.600 -0.012 0.000 1.049 39 K CA 1.122 57.402 56.287 -0.012 0.000 0.933 39 K CB -0.005 32.488 32.500 -0.012 0.000 0.717 39 K HN 0.336 nan 8.250 nan 0.000 0.442 40 Q N 0.566 120.356 119.800 -0.016 0.000 2.050 40 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 40 Q C 2.174 178.169 176.000 -0.010 0.000 0.980 40 Q CA 1.489 57.284 55.803 -0.013 0.000 0.840 40 Q CB -0.033 28.694 28.738 -0.019 0.000 0.898 40 Q HN 0.372 nan 8.270 nan 0.000 0.424 41 E N 0.611 120.804 120.200 -0.012 0.000 2.077 41 E HA -0.223 4.127 4.350 0.000 0.000 0.193 41 E C 1.751 178.347 176.600 -0.006 0.000 0.989 41 E CA 0.952 57.347 56.400 -0.009 0.000 0.800 41 E CB 0.209 29.903 29.700 -0.010 0.000 0.746 41 E HN 0.230 nan 8.360 nan 0.000 0.452 42 E N 0.501 120.698 120.200 -0.006 0.000 2.077 42 E HA -0.171 4.179 4.350 0.000 0.000 0.193 42 E C 2.336 178.934 176.600 -0.003 0.000 0.989 42 E CA 1.483 57.880 56.400 -0.005 0.000 0.800 42 E CB -0.368 29.330 29.700 -0.005 0.000 0.746 42 E HN 0.381 nan 8.360 nan 0.000 0.452 43 S N 0.968 116.667 115.700 -0.002 0.000 2.368 43 S HA -0.104 4.366 4.470 0.000 0.000 0.225 43 S C 2.255 176.857 174.600 0.003 0.000 1.030 43 S CA 0.870 59.071 58.200 0.001 0.000 0.999 43 S CB -0.629 62.573 63.200 0.003 0.000 0.844 43 S HN 0.165 nan 8.310 nan 0.000 0.459 44 I N 1.989 122.560 120.570 0.002 0.000 2.286 44 I HA -0.172 3.998 4.170 0.000 0.000 0.248 44 I C 2.812 178.930 176.117 0.001 0.000 1.115 44 I CA 1.506 62.809 61.300 0.003 0.000 1.392 44 I CB -0.302 37.699 38.000 0.002 0.000 1.065 44 I HN 0.354 nan 8.210 nan 0.000 0.418 45 K N 1.337 121.736 120.400 -0.002 0.000 2.026 45 K HA -0.204 4.116 4.320 0.000 0.000 0.208 45 K C 2.216 178.812 176.600 -0.007 0.000 1.048 45 K CA 1.632 57.916 56.287 -0.004 0.000 0.929 45 K CB -0.124 32.373 32.500 -0.005 0.000 0.713 45 K HN 0.285 nan 8.250 nan 0.000 0.439 46 A N 1.360 124.176 122.820 -0.006 0.000 1.898 46 A HA -0.181 4.139 4.320 0.000 0.000 0.216 46 A C 2.149 179.725 177.584 -0.012 0.000 1.181 46 A CA 1.672 53.703 52.037 -0.010 0.000 0.620 46 A CB -0.527 18.468 19.000 -0.008 0.000 0.819 46 A HN 0.533 nan 8.150 nan 0.000 0.442 47 M N -0.493 119.105 119.600 -0.003 0.000 2.086 47 M HA -0.184 4.296 4.480 0.000 0.000 0.261 47 M C 1.238 177.536 176.300 -0.004 0.000 1.067 47 M CA 2.289 57.590 55.300 0.002 0.000 1.116 47 M CB -0.347 32.264 32.600 0.017 0.000 1.348 47 M HN 0.307 nan 8.290 nan 0.000 0.407 48 D N 0.689 121.088 120.400 -0.001 0.000 2.149 48 D HA -0.107 4.533 4.640 0.000 0.000 0.198 48 D C 1.949 178.241 176.300 -0.013 0.000 0.990 48 D CA 1.639 55.638 54.000 -0.002 0.000 0.839 48 D CB -0.246 40.554 40.800 -0.000 0.000 0.948 48 D HN 0.526 nan 8.370 nan 0.000 0.460 49 A N 0.797 123.605 122.820 -0.021 0.000 1.898 49 A HA -0.158 4.162 4.320 0.000 0.000 0.216 49 A C 2.180 179.733 177.584 -0.051 0.000 1.181 49 A CA 1.081 53.100 52.037 -0.031 0.000 0.620 49 A CB -0.325 18.658 19.000 -0.029 0.000 0.819 49 A HN 0.103 nan 8.150 nan 0.000 0.442 50 R N -0.334 120.130 120.500 -0.061 0.000 2.081 50 R HA -0.108 4.232 4.340 0.000 0.000 0.235 50 R C 1.835 178.062 176.300 -0.121 0.000 1.131 50 R CA 1.451 57.488 56.100 -0.106 0.000 0.960 50 R CB -0.394 29.835 30.300 -0.119 0.000 0.856 50 R HN 0.504 nan 8.270 nan 0.000 0.436 51 N N 0.841 119.500 118.700 -0.067 0.000 2.120 51 N HA -0.120 4.620 4.740 0.000 0.000 0.188 51 N C 1.704 177.198 175.510 -0.027 0.000 1.024 51 N CA 1.424 54.456 53.050 -0.029 0.000 0.852 51 N CB -0.329 38.174 38.487 0.026 0.000 1.003 51 N HN 0.205 nan 8.380 nan 0.000 0.424 52 A N 1.314 124.116 122.820 -0.029 0.000 1.908 52 A HA -0.190 4.130 4.320 0.000 0.000 0.218 52 A C 2.207 179.759 177.584 -0.053 0.000 1.181 52 A CA 1.636 53.658 52.037 -0.026 0.000 0.627 52 A CB -0.491 18.495 19.000 -0.023 0.000 0.818 52 A HN 0.306 nan 8.150 nan 0.000 0.445 53 K N -0.522 119.829 120.400 -0.081 0.000 2.057 53 K HA -0.138 4.182 4.320 0.000 0.000 0.207 53 K C 2.292 178.798 176.600 -0.157 0.000 1.049 53 K CA 1.353 57.576 56.287 -0.107 0.000 0.931 53 K CB -0.150 32.280 32.500 -0.116 0.000 0.714 53 K HN 0.461 nan 8.250 nan 0.000 0.440 54 R N 0.315 120.694 120.500 -0.201 0.000 2.081 54 R HA -0.076 4.264 4.340 0.000 0.000 0.235 54 R C 2.277 178.399 176.300 -0.297 0.000 1.131 54 R CA 1.331 57.222 56.100 -0.349 0.000 0.960 54 R CB -0.269 29.820 30.300 -0.352 0.000 0.856 54 R HN 0.209 nan 8.270 nan 0.000 0.436 55 I N 0.794 121.314 120.570 -0.083 0.000 2.179 55 I HA -0.210 3.960 4.170 0.000 0.000 0.242 55 I C 2.507 178.609 176.117 -0.025 0.000 1.088 55 I CA 1.418 62.729 61.300 0.019 0.000 1.357 55 I CB -1.373 36.661 38.000 0.056 0.000 1.051 55 I HN 0.166 nan 8.210 nan 0.000 0.409 56 A N 1.082 123.871 122.820 -0.051 0.000 1.902 56 A HA -0.239 4.081 4.320 0.000 0.000 0.217 56 A C 2.220 179.765 177.584 -0.065 0.000 1.181 56 A CA 1.920 53.929 52.037 -0.046 0.000 0.623 56 A CB -0.899 18.073 19.000 -0.047 0.000 0.818 56 A HN 0.515 nan 8.150 nan 0.000 0.443 57 N N 0.723 119.356 118.700 -0.111 0.000 2.120 57 N HA -0.144 4.596 4.740 0.000 0.000 0.188 57 N C 1.869 177.310 175.510 -0.114 0.000 1.024 57 N CA 1.744 54.720 53.050 -0.123 0.000 0.852 57 N CB -0.317 38.065 38.487 -0.175 0.000 1.003 57 N HN 0.347 nan 8.380 nan 0.000 0.424 58 A N 1.201 123.934 122.820 -0.146 0.000 1.930 58 A HA -0.139 4.181 4.320 0.000 0.000 0.217 58 A C 2.253 179.842 177.584 0.008 0.000 1.175 58 A CA 1.497 53.498 52.037 -0.061 0.000 0.627 58 A CB -0.564 18.451 19.000 0.024 0.000 0.815 58 A HN 0.460 nan 8.150 nan 0.000 0.443 59 K N 0.316 120.720 120.400 0.006 0.000 2.057 59 K HA -0.146 4.174 4.320 0.000 0.000 0.206 59 K C 2.281 178.882 176.600 0.003 0.000 1.050 59 K CA 1.859 58.155 56.287 0.015 0.000 0.935 59 K CB -0.183 32.324 32.500 0.013 0.000 0.715 59 K HN 0.606 nan 8.250 nan 0.000 0.439 60 S N -0.174 115.518 115.700 -0.012 0.000 2.395 60 S HA -0.099 4.371 4.470 0.000 0.000 0.225 60 S C 2.059 176.652 174.600 -0.012 0.000 1.027 60 S CA 1.175 59.367 58.200 -0.013 0.000 0.965 60 S CB -0.138 63.049 63.200 -0.022 0.000 0.812 60 S HN 0.424 nan 8.310 nan 0.000 0.482 61 S N 0.375 116.065 115.700 -0.017 0.000 2.458 61 S HA 0.451 4.922 4.470 0.000 0.000 0.223 61 S C 1.815 176.417 174.600 0.003 0.000 1.019 61 S CA 0.734 58.927 58.200 -0.012 0.000 0.937 61 S CB -0.518 62.667 63.200 -0.024 0.000 0.788 61 S HN 1.475 nan 8.310 nan 0.000 0.511 62 G N 1.183 109.991 108.800 0.013 0.000 2.195 62 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 62 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 62 G C -0.176 174.753 174.900 0.048 0.000 0.984 62 G CA 0.056 45.173 45.100 0.029 0.000 0.633 62 G HN 0.631 nan 8.290 nan 0.000 0.525 63 N N -0.611 118.117 118.700 0.046 0.000 2.238 63 N HA 0.589 5.329 4.740 0.000 0.000 0.302 63 N C -1.473 174.093 175.510 0.094 0.000 1.072 63 N CA -0.748 52.348 53.050 0.077 0.000 0.792 63 N CB 1.693 40.212 38.487 0.052 0.000 1.425 63 N HN 0.079 nan 8.380 nan 0.000 0.478 64 F N 2.642 122.606 119.950 0.024 0.000 2.420 64 F HA 0.408 4.935 4.527 0.000 0.000 0.352 64 F C -0.635 175.195 175.800 0.050 0.000 1.108 64 F CA -0.355 57.666 58.000 0.035 0.000 1.162 64 F CB 0.659 39.685 39.000 0.043 0.000 1.118 64 F HN 0.066 nan 8.300 nan 0.000 0.510 65 V N 8.512 128.245 119.914 -0.301 0.000 2.531 65 V HA 0.147 4.267 4.120 0.000 0.000 0.301 65 V C 0.378 176.365 176.094 -0.177 0.000 1.034 65 V CA -0.646 61.606 62.300 -0.080 0.000 0.865 65 V CB 1.310 33.081 31.823 -0.087 0.000 0.995 65 V HN 0.897 nan 8.190 nan 0.000 0.424 66 F N 2.195 122.159 119.950 0.024 0.000 2.163 66 F HA 0.054 4.581 4.527 0.000 0.000 0.297 66 F C 1.099 176.892 175.800 -0.013 0.000 1.094 66 F CA 1.200 59.245 58.000 0.074 0.000 1.290 66 F CB 0.487 39.594 39.000 0.178 0.000 1.017 66 F HN 0.510 nan 8.300 nan 0.000 0.483 67 D N 1.452 121.914 120.400 0.104 0.000 2.522 67 D HA 0.174 4.814 4.640 0.000 0.000 0.218 67 D C -0.740 175.523 176.300 -0.063 0.000 1.149 67 D CA 0.314 54.317 54.000 0.005 0.000 0.981 67 D CB 0.919 41.784 40.800 0.108 0.000 1.041 67 D HN -0.045 nan 8.370 nan 0.000 0.518 68 V N 2.119 121.946 119.914 -0.146 0.000 2.409 68 V HA 0.618 4.738 4.120 0.000 0.000 0.291 68 V C -0.489 175.536 176.094 -0.115 0.000 1.020 68 V CA -0.229 61.993 62.300 -0.129 0.000 0.848 68 V CB 1.415 33.131 31.823 -0.178 0.000 0.990 68 V HN 0.360 nan 8.190 nan 0.000 0.430 69 K N 0.000 120.353 120.400 -0.078 0.000 2.780 69 K HA 0.000 4.320 4.320 0.000 0.000 0.191 69 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 69 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 69 K HN 0.000 nan 8.250 nan 0.000 0.543