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 2omo_1_D DATA FIRST_RESID -6 DATA SEQUENCE NLYFQGHXYV TIVYASVKTD KTEAFKEATR XNHEQSIREP GNXRFDILQS DATA SEQUENCE ADDPTRFVLY EAYKTRKDAA AHKETAHYLT WRDTVADWXA EPRKGVIYGG DATA SEQUENCE LYPT 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 -6 N HA 0.000 nan 4.740 nan 0.000 0.220 -6 N C 0.000 175.432 175.510 -0.130 0.000 1.280 -6 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 -6 N CB 0.000 38.497 38.487 0.016 0.000 1.341 -5 L N 2.341 123.414 121.223 -0.250 0.000 2.667 -5 L HA 0.336 4.676 4.340 0.000 0.000 0.232 -5 L C -0.103 176.347 176.870 -0.700 0.000 1.138 -5 L CA -0.148 54.425 54.840 -0.446 0.000 0.921 -5 L CB -0.230 41.590 42.059 -0.398 0.000 1.180 -5 L HN 0.435 nan 8.230 nan 0.000 0.487 -4 Y N -0.519 119.559 120.300 -0.370 0.000 2.309 -4 Y HA 0.288 4.838 4.550 0.000 0.000 0.327 -4 Y C 0.350 176.004 175.900 -0.410 0.000 1.172 -4 Y CA -0.397 57.505 58.100 -0.330 0.000 1.280 -4 Y CB 0.644 39.020 38.460 -0.140 0.000 1.234 -4 Y HN -0.155 nan 8.280 nan 0.000 0.512 -3 F N 0.485 120.524 119.950 0.148 0.000 2.378 -3 F HA 0.239 4.767 4.527 0.000 0.000 0.325 -3 F C 0.375 176.198 175.800 0.039 0.000 1.097 -3 F CA -1.243 56.801 58.000 0.073 0.000 1.079 -3 F CB 0.723 39.749 39.000 0.043 0.000 1.240 -3 F HN 0.379 nan 8.300 nan 0.000 0.519 -2 Q N 1.205 121.116 119.800 0.184 0.000 2.274 -2 Q HA 0.363 4.703 4.340 0.000 0.000 0.280 -2 Q C 0.012 175.937 176.000 -0.125 0.000 1.047 -2 Q CA -0.201 55.596 55.803 -0.010 0.000 0.907 -2 Q CB 0.721 29.414 28.738 -0.074 0.000 1.171 -2 Q HN 0.871 nan 8.270 nan 0.000 0.381 -1 G N 3.200 111.921 108.800 -0.132 0.000 2.476 -1 G HA2 0.302 4.262 3.960 0.000 0.000 0.286 -1 G HA3 0.302 4.262 3.960 0.000 0.000 0.286 -1 G C -0.806 173.886 174.900 -0.347 0.000 1.177 -1 G CA -0.400 44.621 45.100 -0.131 0.000 0.870 -1 G HN 0.771 nan 8.290 nan 0.000 0.528 3 V N 5.051 124.776 119.914 -0.315 0.000 2.495 3 V HA 0.656 4.776 4.120 0.000 0.000 0.298 3 V C -0.463 175.485 176.094 -0.243 0.000 1.031 3 V CA -0.587 61.567 62.300 -0.244 0.000 0.871 3 V CB 2.066 33.743 31.823 -0.243 0.000 0.988 3 V HN 0.772 nan 8.190 nan 0.000 0.432 4 T N 5.744 120.206 114.554 -0.153 0.000 2.786 4 T HA 0.610 4.960 4.350 0.000 0.000 0.283 4 T C -0.275 174.368 174.700 -0.094 0.000 0.992 4 T CA -0.156 61.915 62.100 -0.049 0.000 0.954 4 T CB 0.924 69.823 68.868 0.052 0.000 0.934 4 T HN 0.406 nan 8.240 nan 0.000 0.440 5 I N 3.455 124.036 120.570 0.019 0.000 2.304 5 I HA 0.336 4.506 4.170 0.000 0.000 0.291 5 I C -0.266 175.770 176.117 -0.135 0.000 1.018 5 I CA -0.855 60.391 61.300 -0.090 0.000 1.260 5 I CB 1.113 39.084 38.000 -0.048 0.000 1.390 5 I HN 0.256 nan 8.210 nan 0.000 0.475 6 V N 7.473 127.286 119.914 -0.169 0.000 2.370 6 V HA 0.283 4.403 4.120 0.000 0.000 0.279 6 V C -0.601 175.458 176.094 -0.059 0.000 1.029 6 V CA -0.583 61.718 62.300 0.002 0.000 0.870 6 V CB 0.793 32.680 31.823 0.108 0.000 0.984 6 V HN 0.395 nan 8.190 nan 0.000 0.451 7 Y N 2.939 123.349 120.300 0.183 0.000 2.328 7 Y HA 0.725 5.275 4.550 0.000 0.000 0.337 7 Y C 0.435 176.449 175.900 0.190 0.000 1.008 7 Y CA -0.514 57.691 58.100 0.175 0.000 1.129 7 Y CB 1.760 40.298 38.460 0.130 0.000 1.185 7 Y HN 0.697 nan 8.280 nan 0.000 0.476 8 A N 2.109 125.134 122.820 0.343 0.000 2.374 8 A HA 0.679 4.999 4.320 0.000 0.000 0.305 8 A C -0.892 176.797 177.584 0.176 0.000 1.053 8 A CA -0.718 51.467 52.037 0.246 0.000 0.726 8 A CB 1.554 20.721 19.000 0.277 0.000 1.229 8 A HN 0.526 nan 8.150 nan 0.000 0.431 9 S N 1.539 117.291 115.700 0.086 0.000 2.498 9 S HA 0.645 5.115 4.470 0.000 0.000 0.317 9 S C -0.856 173.738 174.600 -0.010 0.000 1.090 9 S CA -0.365 57.869 58.200 0.056 0.000 1.089 9 S CB 0.671 63.904 63.200 0.054 0.000 0.997 9 S HN 0.807 nan 8.310 nan 0.000 0.470 10 V N 5.820 125.732 119.914 -0.003 0.000 2.628 10 V HA 0.462 4.582 4.120 0.000 0.000 0.306 10 V C 0.125 176.230 176.094 0.017 0.000 1.045 10 V CA -1.064 61.202 62.300 -0.056 0.000 0.905 10 V CB 1.907 33.647 31.823 -0.137 0.000 0.997 10 V HN 0.816 nan 8.190 nan 0.000 0.436 11 K N 1.122 121.536 120.400 0.024 0.000 2.469 11 K HA 0.037 4.357 4.320 0.000 0.000 0.274 11 K C 1.354 177.961 176.600 0.012 0.000 0.983 11 K CA 0.398 56.699 56.287 0.024 0.000 0.974 11 K CB 0.540 33.061 32.500 0.034 0.000 0.913 11 K HN 0.845 nan 8.250 nan 0.000 0.493 12 T N 1.301 115.861 114.554 0.010 0.000 2.803 12 T HA -0.129 4.221 4.350 0.000 0.000 0.269 12 T C 0.708 175.403 174.700 -0.008 0.000 1.052 12 T CA 1.947 64.053 62.100 0.010 0.000 1.136 12 T CB -0.141 68.731 68.868 0.007 0.000 0.864 12 T HN 0.662 nan 8.240 nan 0.000 0.467 13 D N -0.385 119.996 120.400 -0.033 0.000 2.358 13 D HA 0.156 4.796 4.640 0.000 0.000 0.224 13 D C 1.059 177.276 176.300 -0.139 0.000 1.123 13 D CA -0.025 53.937 54.000 -0.063 0.000 0.833 13 D CB 0.161 40.931 40.800 -0.050 0.000 0.946 13 D HN 0.240 nan 8.370 nan 0.000 0.505 14 K N -0.130 120.171 120.400 -0.166 0.000 2.501 14 K HA 0.119 4.439 4.320 0.000 0.000 0.204 14 K C 1.407 177.876 176.600 -0.218 0.000 1.067 14 K CA 0.361 56.429 56.287 -0.364 0.000 1.060 14 K CB 0.592 32.811 32.500 -0.469 0.000 0.873 14 K HN 0.281 nan 8.250 nan 0.000 0.540 15 T N -0.676 113.855 114.554 -0.039 0.000 2.777 15 T HA -0.080 4.270 4.350 0.000 0.000 0.266 15 T C 1.497 176.256 174.700 0.098 0.000 1.040 15 T CA 0.980 63.157 62.100 0.128 0.000 1.141 15 T CB 0.063 69.076 68.868 0.241 0.000 0.868 15 T HN -0.039 nan 8.240 nan 0.000 0.444 16 E N 1.867 122.070 120.200 0.005 0.000 2.106 16 E HA 0.117 4.467 4.350 0.000 0.000 0.192 16 E C 2.601 179.156 176.600 -0.074 0.000 0.984 16 E CA 1.249 57.645 56.400 -0.006 0.000 0.806 16 E CB -0.877 28.810 29.700 -0.022 0.000 0.750 16 E HN 0.696 nan 8.360 nan 0.000 0.458 17 A N 0.746 123.423 122.820 -0.238 0.000 1.898 17 A HA -0.150 4.170 4.320 0.000 0.000 0.216 17 A C 2.100 179.574 177.584 -0.183 0.000 1.181 17 A CA 1.145 52.927 52.037 -0.424 0.000 0.620 17 A CB -0.791 17.538 19.000 -1.118 0.000 0.819 17 A HN 0.265 nan 8.150 nan 0.000 0.442 18 F N 0.776 120.583 119.950 -0.239 0.000 2.134 18 F HA -0.133 4.395 4.527 0.000 0.000 0.299 18 F C 2.107 177.904 175.800 -0.005 0.000 1.097 18 F CA 2.078 60.109 58.000 0.052 0.000 1.264 18 F CB -0.171 38.772 39.000 -0.094 0.000 1.001 18 F HN 0.124 nan 8.300 nan 0.000 0.479 19 K N 0.041 120.396 120.400 -0.075 0.000 2.057 19 K HA -0.239 4.081 4.320 0.000 0.000 0.207 19 K C 2.160 178.725 176.600 -0.059 0.000 1.049 19 K CA 1.804 58.030 56.287 -0.102 0.000 0.931 19 K CB -0.359 32.176 32.500 0.058 0.000 0.714 19 K HN 0.404 nan 8.250 nan 0.000 0.440 20 E N 0.566 120.764 120.200 -0.004 0.000 2.051 20 E HA -0.189 4.161 4.350 0.000 0.000 0.192 20 E C 1.950 178.595 176.600 0.075 0.000 0.991 20 E CA 1.070 57.492 56.400 0.037 0.000 0.799 20 E CB -0.046 29.680 29.700 0.043 0.000 0.748 20 E HN 0.321 nan 8.360 nan 0.000 0.449 21 A N 0.132 123.024 122.820 0.121 0.000 1.933 21 A HA -0.155 4.165 4.320 0.000 0.000 0.218 21 A C 2.331 180.071 177.584 0.259 0.000 1.175 21 A CA 1.983 54.138 52.037 0.197 0.000 0.628 21 A CB -0.773 18.366 19.000 0.232 0.000 0.814 21 A HN 0.335 nan 8.150 nan 0.000 0.444 22 T N -0.690 113.917 114.554 0.088 0.000 2.857 22 T HA 0.000 4.350 4.350 0.000 0.000 0.266 22 T C 1.295 176.030 174.700 0.059 0.000 1.048 22 T CA 0.719 62.844 62.100 0.042 0.000 1.139 22 T CB -0.224 68.492 68.868 -0.255 0.000 0.874 22 T HN 0.579 nan 8.240 nan 0.000 0.455 26 H N 1.693 120.705 119.070 -0.095 0.000 2.289 26 H HA 0.073 4.629 4.556 0.000 0.000 0.296 26 H C 1.418 176.639 175.328 -0.179 0.000 1.091 26 H CA 2.708 58.717 56.048 -0.065 0.000 1.274 26 H CB 0.027 29.856 29.762 0.112 0.000 1.364 26 H HN 0.395 nan 8.280 nan 0.000 0.490 27 E N -0.491 119.582 120.200 -0.211 0.000 2.110 27 E HA -0.186 4.164 4.350 0.000 0.000 0.193 27 E C 2.227 178.609 176.600 -0.364 0.000 0.988 27 E CA 1.104 57.348 56.400 -0.260 0.000 0.804 27 E CB 0.090 29.746 29.700 -0.073 0.000 0.745 27 E HN 0.599 nan 8.360 nan 0.000 0.458 28 Q N -0.188 119.341 119.800 -0.452 0.000 2.212 28 Q HA 0.050 4.390 4.340 0.000 0.000 0.199 28 Q C 2.247 177.851 176.000 -0.660 0.000 0.950 28 Q CA 0.643 56.068 55.803 -0.631 0.000 0.863 28 Q CB 0.165 28.300 28.738 -1.006 0.000 0.944 28 Q HN 0.093 nan 8.270 nan 0.000 0.465 29 S N 1.621 116.917 115.700 -0.673 0.000 2.383 29 S HA -0.078 4.392 4.470 0.000 0.000 0.227 29 S C 2.013 176.369 174.600 -0.408 0.000 1.026 29 S CA 0.956 58.842 58.200 -0.524 0.000 0.981 29 S CB -0.299 62.104 63.200 -1.329 0.000 0.818 29 S HN 0.570 nan 8.310 nan 0.000 0.472 30 I N -0.016 120.282 120.570 -0.453 0.000 2.916 30 I HA -0.003 4.168 4.170 0.000 0.000 0.267 30 I C 1.577 177.580 176.117 -0.190 0.000 1.263 30 I CA 1.043 62.167 61.300 -0.293 0.000 1.471 30 I CB -0.239 37.565 38.000 -0.327 0.000 1.089 30 I HN 0.077 nan 8.210 nan 0.000 0.468 31 R N 1.399 121.784 120.500 -0.190 0.000 2.334 31 R HA 0.279 4.619 4.340 0.000 0.000 0.216 31 R C -0.091 176.179 176.300 -0.051 0.000 0.905 31 R CA -0.094 55.938 56.100 -0.113 0.000 1.064 31 R CB -0.210 30.017 30.300 -0.122 0.000 1.046 31 R HN 0.518 nan 8.270 nan 0.000 0.508 32 E N 3.080 123.269 120.200 -0.019 0.000 2.360 32 E HA 0.097 4.447 4.350 0.000 0.000 0.269 32 E C -2.263 174.386 176.600 0.082 0.000 1.022 32 E CA -2.124 54.324 56.400 0.080 0.000 0.887 32 E CB 0.339 30.166 29.700 0.213 0.000 0.990 32 E HN -0.103 nan 8.360 nan 0.000 0.426 33 P HA -0.107 nan 4.420 nan 0.000 0.255 33 P C 0.611 177.985 177.300 0.124 0.000 1.161 33 P CA 1.084 64.227 63.100 0.071 0.000 0.768 33 P CB 0.167 31.896 31.700 0.049 0.000 0.746 34 G N 2.009 110.870 108.800 0.102 0.000 2.176 34 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 34 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 34 G C 0.536 175.525 174.900 0.149 0.000 0.979 34 G CA -0.055 45.128 45.100 0.139 0.000 0.641 34 G HN 0.697 nan 8.290 nan 0.000 0.530 38 F N 1.498 121.437 119.950 -0.019 0.000 2.664 38 F HA 0.364 4.891 4.527 0.000 0.000 0.353 38 F C -0.932 174.970 175.800 0.169 0.000 1.498 38 F CA -0.539 57.464 58.000 0.005 0.000 1.109 38 F CB 0.753 39.708 39.000 -0.075 0.000 1.728 38 F HN 0.384 nan 8.300 nan 0.000 0.580 39 D N 2.897 123.358 120.400 0.103 0.000 2.350 39 D HA 0.285 4.925 4.640 0.000 0.000 0.249 39 D C 0.024 176.324 176.300 -0.001 0.000 1.119 39 D CA 0.273 54.317 54.000 0.075 0.000 0.886 39 D CB 1.686 42.515 40.800 0.048 0.000 1.195 39 D HN 0.058 nan 8.370 nan 0.000 0.437 40 I N 3.452 124.009 120.570 -0.020 0.000 2.355 40 I HA 0.307 4.477 4.170 0.000 0.000 0.288 40 I C 0.004 176.169 176.117 0.080 0.000 0.999 40 I CA -0.441 60.876 61.300 0.028 0.000 1.163 40 I CB 0.533 38.540 38.000 0.011 0.000 1.316 40 I HN 0.135 nan 8.210 nan 0.000 0.454 41 L N 5.459 126.770 121.223 0.146 0.000 2.354 41 L HA 0.588 4.928 4.340 0.000 0.000 0.269 41 L C -0.249 176.740 176.870 0.199 0.000 1.005 41 L CA -0.729 54.183 54.840 0.119 0.000 0.819 41 L CB 2.358 44.437 42.059 0.034 0.000 1.311 41 L HN 0.512 nan 8.230 nan 0.000 0.423 42 Q N 0.978 120.817 119.800 0.065 0.000 2.340 42 Q HA 0.337 4.677 4.340 0.000 0.000 0.268 42 Q C -0.717 175.189 176.000 -0.156 0.000 1.031 42 Q CA -0.450 55.256 55.803 -0.161 0.000 0.804 42 Q CB 2.349 31.008 28.738 -0.133 0.000 1.286 42 Q HN 0.664 nan 8.270 nan 0.000 0.448 43 S N 2.307 117.873 115.700 -0.224 0.000 2.549 43 S HA 0.153 4.624 4.470 0.000 0.000 0.286 43 S C 1.031 175.567 174.600 -0.106 0.000 1.314 43 S CA 0.520 58.646 58.200 -0.124 0.000 1.062 43 S CB 0.828 63.959 63.200 -0.115 0.000 0.865 43 S HN 0.753 nan 8.310 nan 0.000 0.498 44 A N 4.357 127.140 122.820 -0.062 0.000 1.933 44 A HA -0.059 4.261 4.320 0.000 0.000 0.218 44 A C 1.725 179.281 177.584 -0.046 0.000 1.175 44 A CA 1.788 53.796 52.037 -0.048 0.000 0.628 44 A CB -0.562 18.418 19.000 -0.032 0.000 0.814 44 A HN 0.859 nan 8.150 nan 0.000 0.444 45 D N -0.739 119.635 120.400 -0.044 0.000 2.183 45 D HA 0.047 4.687 4.640 0.000 0.000 0.205 45 D C -0.075 176.198 176.300 -0.045 0.000 0.962 45 D CA 0.894 54.872 54.000 -0.036 0.000 0.849 45 D CB 0.102 40.887 40.800 -0.025 0.000 0.978 45 D HN 0.359 nan 8.370 nan 0.000 0.488 46 D N -1.080 119.280 120.400 -0.066 0.000 2.542 46 D HA 0.196 4.836 4.640 0.000 0.000 0.252 46 D C -2.179 174.038 176.300 -0.139 0.000 1.222 46 D CA -2.130 51.825 54.000 -0.076 0.000 0.895 46 D CB 2.227 42.992 40.800 -0.058 0.000 1.207 46 D HN -0.233 nan 8.370 nan 0.000 0.558 47 P HA -0.055 nan 4.420 nan 0.000 0.225 47 P C 1.082 178.242 177.300 -0.233 0.000 1.148 47 P CA 1.053 64.052 63.100 -0.168 0.000 0.779 47 P CB 0.183 31.847 31.700 -0.059 0.000 0.780 48 T N -4.826 109.646 114.554 -0.138 0.000 3.129 48 T HA 0.175 4.526 4.350 0.000 0.000 0.251 48 T C 0.779 175.423 174.700 -0.093 0.000 1.117 48 T CA -0.059 62.024 62.100 -0.028 0.000 1.034 48 T CB -0.213 68.668 68.868 0.021 0.000 0.968 48 T HN -0.092 nan 8.240 nan 0.000 0.526 49 R N 0.328 120.646 120.500 -0.303 0.000 2.393 49 R HA 0.689 5.029 4.340 0.000 0.000 0.310 49 R C -1.392 174.650 176.300 -0.429 0.000 0.968 49 R CA -0.541 55.448 56.100 -0.185 0.000 0.867 49 R CB 0.918 31.180 30.300 -0.063 0.000 1.124 49 R HN 0.241 nan 8.270 nan 0.000 0.450 50 F N 0.940 120.954 119.950 0.107 0.000 2.603 50 F HA 0.606 5.133 4.527 0.000 0.000 0.317 50 F C -0.538 175.351 175.800 0.148 0.000 1.066 50 F CA -1.035 57.064 58.000 0.166 0.000 0.941 50 F CB 1.919 41.115 39.000 0.326 0.000 1.291 50 F HN 0.032 nan 8.300 nan 0.000 0.472 51 V N 3.039 123.123 119.914 0.282 0.000 2.588 51 V HA 0.479 4.599 4.120 0.000 0.000 0.304 51 V C -1.071 175.073 176.094 0.083 0.000 1.042 51 V CA -0.731 61.616 62.300 0.078 0.000 0.877 51 V CB 2.058 33.836 31.823 -0.075 0.000 0.996 51 V HN 0.444 nan 8.190 nan 0.000 0.425 52 L N 5.205 126.427 121.223 -0.001 0.000 2.265 52 L HA 0.442 4.782 4.340 0.000 0.000 0.289 52 L C -0.674 176.072 176.870 -0.207 0.000 1.033 52 L CA -0.211 54.538 54.840 -0.151 0.000 0.814 52 L CB 0.743 42.642 42.059 -0.266 0.000 1.203 52 L HN 0.636 nan 8.230 nan 0.000 0.423 53 Y N 3.449 123.550 120.300 -0.331 0.000 2.594 53 Y HA 0.362 4.912 4.550 0.000 0.000 0.342 53 Y C -0.191 175.497 175.900 -0.353 0.000 1.010 53 Y CA -0.390 57.541 58.100 -0.280 0.000 1.270 53 Y CB 0.496 38.839 38.460 -0.196 0.000 1.125 53 Y HN 0.587 nan 8.280 nan 0.000 0.513 54 E N 5.084 124.943 120.200 -0.568 0.000 2.092 54 E HA 0.617 4.967 4.350 0.000 0.000 0.271 54 E C -1.048 175.341 176.600 -0.351 0.000 0.919 54 E CA -0.755 55.359 56.400 -0.478 0.000 0.760 54 E CB 1.178 30.682 29.700 -0.326 0.000 1.106 54 E HN 0.639 nan 8.360 nan 0.000 0.408 55 A N 3.928 126.510 122.820 -0.396 0.000 2.330 55 A HA 0.631 4.951 4.320 0.000 0.000 0.313 55 A C -1.490 175.906 177.584 -0.315 0.000 1.124 55 A CA -0.466 51.404 52.037 -0.279 0.000 0.774 55 A CB 0.502 19.338 19.000 -0.274 0.000 1.198 55 A HN 0.558 nan 8.150 nan 0.000 0.465 56 Y N 0.695 121.024 120.300 0.049 0.000 2.602 56 Y HA 0.409 4.959 4.550 0.000 0.000 0.342 56 Y C 1.327 177.274 175.900 0.079 0.000 1.029 56 Y CA -0.753 57.387 58.100 0.067 0.000 1.080 56 Y CB 2.300 40.800 38.460 0.066 0.000 1.284 56 Y HN 0.771 nan 8.280 nan 0.000 0.485 57 K N -0.127 120.405 120.400 0.220 0.000 2.057 57 K HA -0.068 4.252 4.320 0.000 0.000 0.207 57 K C 0.264 176.950 176.600 0.144 0.000 1.049 57 K CA 1.696 58.071 56.287 0.146 0.000 0.931 57 K CB 0.071 32.636 32.500 0.108 0.000 0.714 57 K HN 0.799 nan 8.250 nan 0.000 0.440 58 T N -4.215 110.420 114.554 0.135 0.000 2.864 58 T HA 0.281 4.631 4.350 0.000 0.000 0.299 58 T C 0.432 175.090 174.700 -0.070 0.000 1.166 58 T CA -0.991 61.142 62.100 0.055 0.000 1.007 58 T CB 1.925 70.793 68.868 -0.000 0.000 1.219 58 T HN 0.043 nan 8.240 nan 0.000 0.506 59 R N 0.716 121.086 120.500 -0.216 0.000 2.103 59 R HA -0.084 4.256 4.340 0.000 0.000 0.242 59 R C 2.063 178.062 176.300 -0.502 0.000 1.142 59 R CA 1.850 57.557 56.100 -0.655 0.000 0.960 59 R CB -0.274 29.764 30.300 -0.436 0.000 0.858 59 R HN 0.706 nan 8.270 nan 0.000 0.439 60 K N -0.152 120.081 120.400 -0.278 0.000 2.097 60 K HA -0.120 4.200 4.320 0.000 0.000 0.205 60 K C 1.635 178.092 176.600 -0.239 0.000 1.050 60 K CA 1.512 57.667 56.287 -0.220 0.000 0.938 60 K CB -0.050 32.370 32.500 -0.133 0.000 0.718 60 K HN 0.261 nan 8.250 nan 0.000 0.442 61 D N 0.926 121.198 120.400 -0.213 0.000 2.097 61 D HA -0.153 4.487 4.640 0.000 0.000 0.195 61 D C 1.868 177.806 176.300 -0.604 0.000 0.989 61 D CA 1.384 55.249 54.000 -0.224 0.000 0.827 61 D CB -0.229 40.574 40.800 0.005 0.000 0.966 61 D HN 0.189 nan 8.370 nan 0.000 0.456 62 A N 1.140 123.501 122.820 -0.765 0.000 1.902 62 A HA -0.055 4.265 4.320 0.000 0.000 0.217 62 A C 2.336 179.585 177.584 -0.557 0.000 1.181 62 A CA 2.290 53.743 52.037 -0.973 0.000 0.623 62 A CB -0.740 17.929 19.000 -0.550 0.000 0.818 62 A HN 0.240 nan 8.150 nan 0.000 0.443 63 A N -0.132 122.429 122.820 -0.432 0.000 1.933 63 A HA 0.148 4.468 4.320 0.000 0.000 0.218 63 A C 2.479 179.913 177.584 -0.250 0.000 1.175 63 A CA 2.037 53.898 52.037 -0.293 0.000 0.628 63 A CB -0.975 17.877 19.000 -0.247 0.000 0.814 63 A HN 1.091 nan 8.150 nan 0.000 0.444 64 A N -1.096 121.577 122.820 -0.245 0.000 1.940 64 A HA -0.251 4.069 4.320 0.000 0.000 0.219 64 A C 2.064 179.548 177.584 -0.167 0.000 1.176 64 A CA 1.750 53.683 52.037 -0.174 0.000 0.631 64 A CB -1.046 17.876 19.000 -0.130 0.000 0.814 64 A HN 0.794 nan 8.150 nan 0.000 0.446 65 H N 0.096 118.977 119.070 -0.314 0.000 2.390 65 H HA -0.118 4.438 4.556 0.000 0.000 0.298 65 H C 1.533 176.647 175.328 -0.357 0.000 1.106 65 H CA 1.955 57.844 56.048 -0.265 0.000 1.297 65 H CB 0.002 29.615 29.762 -0.247 0.000 1.375 65 H HN 0.478 nan 8.280 nan 0.000 0.509 66 K N 0.202 120.272 120.400 -0.551 0.000 2.486 66 K HA -0.042 4.279 4.320 0.000 0.000 0.194 66 K C 1.539 177.953 176.600 -0.309 0.000 1.033 66 K CA 0.594 56.395 56.287 -0.811 0.000 1.004 66 K CB 0.239 32.353 32.500 -0.644 0.000 0.798 66 K HN 0.483 nan 8.250 nan 0.000 0.495 67 E N 0.521 120.583 120.200 -0.229 0.000 2.479 67 E HA -0.030 4.320 4.350 0.000 0.000 0.193 67 E C 0.118 176.649 176.600 -0.115 0.000 1.049 67 E CA 0.102 56.430 56.400 -0.119 0.000 0.870 67 E CB 0.545 30.183 29.700 -0.103 0.000 0.944 67 E HN 0.242 nan 8.360 nan 0.000 0.492 68 T N -2.448 111.983 114.554 -0.205 0.000 2.910 68 T HA 0.423 4.773 4.350 0.000 0.000 0.293 68 T C 1.244 175.811 174.700 -0.221 0.000 1.015 68 T CA -0.169 61.776 62.100 -0.258 0.000 1.094 68 T CB 1.907 70.455 68.868 -0.534 0.000 0.968 68 T HN -0.032 nan 8.240 nan 0.000 0.521 69 A N 1.909 124.658 122.820 -0.118 0.000 1.902 69 A HA -0.134 4.186 4.320 0.000 0.000 0.217 69 A C 2.252 179.816 177.584 -0.033 0.000 1.181 69 A CA 1.745 53.757 52.037 -0.041 0.000 0.623 69 A CB -1.276 17.734 19.000 0.017 0.000 0.818 69 A HN 1.089 nan 8.150 nan 0.000 0.443 70 H N -2.815 116.262 119.070 0.013 0.000 2.389 70 H HA -0.202 4.354 4.556 0.000 0.000 0.299 70 H C 2.096 177.461 175.328 0.062 0.000 1.081 70 H CA 1.717 57.780 56.048 0.024 0.000 1.345 70 H CB -1.015 28.746 29.762 -0.001 0.000 1.393 70 H HN 0.558 nan 8.280 nan 0.000 0.520 71 Y N 2.261 122.289 120.300 -0.452 0.000 2.128 71 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 71 Y C 2.642 178.546 175.900 0.007 0.000 1.154 71 Y CA 1.567 59.523 58.100 -0.241 0.000 1.149 71 Y CB -0.583 37.517 38.460 -0.601 0.000 0.976 71 Y HN 0.092 nan 8.280 nan 0.000 0.505 72 L N -0.953 120.173 121.223 -0.161 0.000 2.093 72 L HA -0.212 4.129 4.340 0.000 0.000 0.208 72 L C 2.388 179.154 176.870 -0.174 0.000 1.085 72 L CA 1.701 56.426 54.840 -0.192 0.000 0.755 72 L CB -0.922 41.109 42.059 -0.046 0.000 0.904 72 L HN 0.204 nan 8.230 nan 0.000 0.435 73 T N -1.182 113.324 114.554 -0.081 0.000 2.708 73 T HA -0.259 4.091 4.350 0.000 0.000 0.266 73 T C 1.360 176.027 174.700 -0.055 0.000 1.037 73 T CA 1.711 63.782 62.100 -0.048 0.000 1.146 73 T CB -0.378 68.502 68.868 0.021 0.000 0.865 73 T HN 0.506 nan 8.240 nan 0.000 0.435 74 W N 2.372 123.560 121.300 -0.188 0.000 2.333 74 W HA -0.132 4.528 4.660 0.000 0.000 0.316 74 W C 2.602 178.968 176.519 -0.255 0.000 1.215 74 W CA 1.430 58.669 57.345 -0.178 0.000 1.278 74 W CB -0.314 29.094 29.460 -0.087 0.000 1.154 74 W HN 0.035 nan 8.180 nan 0.000 0.486 75 R N 0.274 120.602 120.500 -0.286 0.000 2.083 75 R HA -0.202 4.138 4.340 0.000 0.000 0.237 75 R C 1.807 177.828 176.300 -0.465 0.000 1.137 75 R CA 2.297 58.109 56.100 -0.480 0.000 0.951 75 R CB -0.795 29.215 30.300 -0.483 0.000 0.851 75 R HN 0.125 nan 8.270 nan 0.000 0.434 76 D N -0.781 119.407 120.400 -0.355 0.000 2.178 76 D HA -0.132 4.509 4.640 0.000 0.000 0.202 76 D C 1.814 177.869 176.300 -0.409 0.000 0.974 76 D CA 1.843 55.660 54.000 -0.305 0.000 0.841 76 D CB -0.267 40.407 40.800 -0.210 0.000 0.953 76 D HN 0.402 nan 8.370 nan 0.000 0.478 77 T N -0.626 113.632 114.554 -0.494 0.000 2.942 77 T HA -0.067 4.283 4.350 0.000 0.000 0.265 77 T C 1.908 175.862 174.700 -1.243 0.000 1.062 77 T CA 1.318 63.004 62.100 -0.690 0.000 1.139 77 T CB -0.148 68.436 68.868 -0.474 0.000 0.883 77 T HN 0.052 nan 8.240 nan 0.000 0.468 78 V N -0.750 118.532 119.914 -1.052 0.000 3.608 78 V HA 0.567 4.687 4.120 0.000 0.000 0.269 78 V C 2.749 178.478 176.094 -0.609 0.000 1.245 78 V CA 0.546 62.295 62.300 -0.917 0.000 1.138 78 V CB -1.367 30.069 31.823 -0.644 0.000 0.841 78 V HN 0.484 nan 8.190 nan 0.000 0.451 79 A N 1.145 123.628 122.820 -0.562 0.000 1.892 79 A HA -0.249 4.071 4.320 0.000 0.000 0.218 79 A C 1.942 179.391 177.584 -0.224 0.000 1.188 79 A CA 2.330 54.172 52.037 -0.325 0.000 0.631 79 A CB -0.793 18.046 19.000 -0.269 0.000 0.822 79 A HN 0.565 nan 8.150 nan 0.000 0.447 80 D N -1.714 118.514 120.400 -0.288 0.000 2.348 80 D HA -0.043 4.597 4.640 0.000 0.000 0.216 80 D C 0.312 176.686 176.300 0.123 0.000 0.970 80 D CA 0.308 54.250 54.000 -0.096 0.000 0.889 80 D CB -0.018 40.737 40.800 -0.075 0.000 0.912 80 D HN 0.520 nan 8.370 nan 0.000 0.524 84 E N 0.096 120.313 120.200 0.029 0.000 2.437 84 E HA 0.584 4.934 4.350 0.000 0.000 0.280 84 E C -3.164 173.463 176.600 0.045 0.000 1.044 84 E CA -1.965 54.455 56.400 0.034 0.000 0.826 84 E CB 0.583 30.304 29.700 0.034 0.000 1.358 84 E HN 0.004 nan 8.360 nan 0.000 0.459 85 P HA 0.157 nan 4.420 nan 0.000 0.268 85 P C -0.733 176.627 177.300 0.099 0.000 1.204 85 P CA -0.179 62.961 63.100 0.066 0.000 0.768 85 P CB 0.459 32.194 31.700 0.058 0.000 0.842 86 R N 1.979 122.559 120.500 0.134 0.000 2.738 86 R HA 0.242 4.582 4.340 0.000 0.000 0.268 86 R C 0.469 176.886 176.300 0.196 0.000 1.062 86 R CA -0.022 56.196 56.100 0.196 0.000 1.158 86 R CB 0.459 30.918 30.300 0.265 0.000 1.046 86 R HN 0.428 nan 8.270 nan 0.000 0.493 87 K N 0.781 121.328 120.400 0.245 0.000 2.463 87 K HA 0.315 4.635 4.320 0.000 0.000 0.255 87 K C -0.995 175.792 176.600 0.312 0.000 0.942 87 K CA -0.410 56.017 56.287 0.233 0.000 0.814 87 K CB 1.907 34.523 32.500 0.193 0.000 1.122 87 K HN 0.811 nan 8.250 nan 0.000 0.425 88 G N 2.282 111.224 108.800 0.237 0.000 2.372 88 G HA2 0.503 4.463 3.960 0.000 0.000 0.323 88 G HA3 0.503 4.463 3.960 0.000 0.000 0.323 88 G C -1.115 173.899 174.900 0.189 0.000 1.152 88 G CA -0.445 44.786 45.100 0.218 0.000 0.906 88 G HN 0.349 nan 8.290 nan 0.000 0.460 89 V N 3.898 123.944 119.914 0.221 0.000 2.444 89 V HA 0.384 4.504 4.120 0.000 0.000 0.294 89 V C 0.036 176.152 176.094 0.037 0.000 1.022 89 V CA -0.624 61.763 62.300 0.146 0.000 0.850 89 V CB 1.357 33.355 31.823 0.292 0.000 0.992 89 V HN 0.644 nan 8.190 nan 0.000 0.426 90 I N 5.053 125.531 120.570 -0.154 0.000 2.440 90 I HA 0.480 4.650 4.170 0.000 0.000 0.294 90 I C -0.816 175.036 176.117 -0.440 0.000 0.995 90 I CA -0.249 60.906 61.300 -0.240 0.000 1.306 90 I CB 0.963 38.836 38.000 -0.213 0.000 1.407 90 I HN 0.498 nan 8.210 nan 0.000 0.501 91 Y N 2.390 122.551 120.300 -0.231 0.000 2.553 91 Y HA 0.596 5.146 4.550 0.000 0.000 0.347 91 Y C 0.480 176.271 175.900 -0.182 0.000 1.019 91 Y CA -0.958 57.066 58.100 -0.126 0.000 1.032 91 Y CB 2.155 40.581 38.460 -0.057 0.000 1.284 91 Y HN 0.532 nan 8.280 nan 0.000 0.466 92 G N 0.256 109.116 108.800 0.099 0.000 2.322 92 G HA2 0.471 4.431 3.960 0.000 0.000 0.309 92 G HA3 0.471 4.431 3.960 0.000 0.000 0.309 92 G C -0.204 174.762 174.900 0.110 0.000 1.121 92 G CA -0.667 44.475 45.100 0.070 0.000 0.886 92 G HN 0.888 nan 8.290 nan 0.000 0.447 93 G N 1.296 110.144 108.800 0.079 0.000 2.360 93 G HA2 0.363 4.324 3.960 0.000 0.000 0.279 93 G HA3 0.363 4.324 3.960 0.000 0.000 0.279 93 G C 0.898 175.837 174.900 0.066 0.000 1.189 93 G CA -0.465 44.684 45.100 0.081 0.000 0.941 93 G HN 0.559 nan 8.290 nan 0.000 0.445 94 L N 1.884 123.094 121.223 -0.023 0.000 2.145 94 L HA 0.224 4.564 4.340 0.000 0.000 0.201 94 L C 0.030 176.467 176.870 -0.722 0.000 1.075 94 L CA 0.616 55.288 54.840 -0.281 0.000 0.773 94 L CB -0.121 41.740 42.059 -0.330 0.000 0.936 94 L HN 0.428 nan 8.230 nan 0.000 0.451 95 Y N 0.034 120.358 120.300 0.039 0.000 2.477 95 Y HA 0.465 5.015 4.550 0.000 0.000 0.347 95 Y C -1.878 174.029 175.900 0.010 0.000 0.981 95 Y CA -3.036 55.057 58.100 -0.011 0.000 1.033 95 Y CB 0.068 38.507 38.460 -0.035 0.000 1.245 95 Y HN -0.054 nan 8.280 nan 0.000 0.455 96 P HA 0.207 nan 4.420 nan 0.000 0.272 96 P C -0.125 177.166 177.300 -0.015 0.000 1.223 96 P CA -0.452 62.716 63.100 0.114 0.000 0.784 96 P CB 0.793 32.531 31.700 0.063 0.000 0.923 97 T N 0.000 114.482 114.554 -0.120 0.000 3.816 97 T HA 0.000 4.350 4.350 0.000 0.000 0.228 97 T CA 0.000 61.784 62.100 -0.527 0.000 1.349 97 T CB 0.000 68.495 68.868 -0.621 0.000 0.612 97 T HN 0.000 nan 8.240 nan 0.000 0.658