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 3lel_1_G DATA FIRST_RESID 13 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPKKTE 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.599 176.600 -0.001 0.000 0.988 13 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 13 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 14 A N 0.285 123.104 122.820 -0.002 0.000 1.878 14 A HA 0.402 4.722 4.320 -0.000 0.000 0.188 14 A C -0.808 176.775 177.584 -0.000 0.000 2.104 14 A CA 0.387 52.423 52.037 -0.001 0.000 1.140 14 A CB 0.327 19.326 19.000 -0.002 0.000 1.057 14 A HN 0.233 nan 8.150 nan 0.000 0.646 15 K N 1.913 122.313 120.400 -0.001 0.000 2.345 15 K HA 0.442 4.762 4.320 -0.000 0.000 0.255 15 K C -0.867 175.733 176.600 0.000 0.000 0.934 15 K CA -0.289 55.998 56.287 0.001 0.000 0.801 15 K CB 1.341 33.841 32.500 0.000 0.000 1.137 15 K HN 0.596 nan 8.250 nan 0.000 0.424 16 T N -0.214 114.342 114.554 0.004 0.000 2.888 16 T HA 0.186 4.536 4.350 -0.000 0.000 0.301 16 T C 1.203 175.908 174.700 0.008 0.000 1.001 16 T CA -0.298 61.806 62.100 0.007 0.000 1.147 16 T CB 0.811 69.687 68.868 0.013 0.000 0.931 16 T HN 0.463 nan 8.240 nan 0.000 0.541 17 R N 1.879 122.383 120.500 0.006 0.000 2.200 17 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 17 R C 2.554 178.867 176.300 0.022 0.000 1.127 17 R CA 1.401 57.506 56.100 0.009 0.000 0.989 17 R CB -0.389 29.912 30.300 0.001 0.000 0.869 17 R HN 0.726 nan 8.270 nan 0.000 0.459 18 S N 0.270 115.989 115.700 0.031 0.000 2.355 18 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 18 S C 2.088 176.708 174.600 0.033 0.000 1.031 18 S CA 1.648 59.875 58.200 0.045 0.000 0.993 18 S CB -0.125 63.110 63.200 0.058 0.000 0.859 18 S HN 0.498 nan 8.310 nan 0.000 0.453 19 S N 2.212 117.927 115.700 0.025 0.000 2.383 19 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 19 S C 1.752 176.358 174.600 0.010 0.000 1.026 19 S CA 0.522 58.732 58.200 0.017 0.000 0.981 19 S CB -0.453 62.755 63.200 0.014 0.000 0.818 19 S HN 0.346 nan 8.310 nan 0.000 0.472 20 R N 1.401 121.906 120.500 0.009 0.000 2.185 20 R HA -0.045 4.295 4.340 -0.000 0.000 0.247 20 R C 2.042 178.343 176.300 0.001 0.000 1.159 20 R CA 1.420 57.523 56.100 0.004 0.000 0.988 20 R CB -0.495 29.808 30.300 0.004 0.000 0.871 20 R HN 0.630 nan 8.270 nan 0.000 0.458 21 A N -0.776 122.046 122.820 0.002 0.000 2.390 21 A HA 0.319 4.639 4.320 -0.000 0.000 0.232 21 A C 1.068 178.645 177.584 -0.013 0.000 1.233 21 A CA 0.466 52.499 52.037 -0.007 0.000 0.907 21 A CB 0.611 19.608 19.000 -0.005 0.000 0.967 21 A HN 0.344 nan 8.150 nan 0.000 0.512 22 G N -0.115 108.682 108.800 -0.003 0.000 2.225 22 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.264 22 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.264 22 G C -0.203 174.695 174.900 -0.004 0.000 1.060 22 G CA 0.490 45.587 45.100 -0.005 0.000 0.833 22 G HN 0.551 nan 8.290 nan 0.000 0.498 23 L N -0.757 120.472 121.223 0.010 0.000 2.341 23 L HA 0.468 4.808 4.340 -0.000 0.000 0.278 23 L C 1.351 178.262 176.870 0.068 0.000 1.005 23 L CA -1.298 53.554 54.840 0.020 0.000 0.818 23 L CB 1.560 43.636 42.059 0.027 0.000 1.259 23 L HN -0.047 nan 8.230 nan 0.000 0.418 24 Q N 1.403 121.260 119.800 0.096 0.000 2.083 24 Q HA 0.085 4.425 4.340 -0.000 0.000 0.198 24 Q C 0.277 176.455 176.000 0.296 0.000 0.969 24 Q CA 1.027 56.933 55.803 0.172 0.000 0.838 24 Q CB 0.014 28.865 28.738 0.188 0.000 0.900 24 Q HN 0.378 nan 8.270 nan 0.000 0.436 25 F N 2.552 122.510 119.950 0.014 0.000 2.545 25 F HA 0.068 4.595 4.527 -0.000 0.000 0.348 25 F C -1.539 174.274 175.800 0.020 0.000 1.163 25 F CA -2.456 55.555 58.000 0.018 0.000 1.331 25 F CB -0.215 38.799 39.000 0.023 0.000 1.138 25 F HN -0.039 nan 8.300 nan 0.000 0.602 26 P HA 0.110 nan 4.420 nan 0.000 0.256 26 P C 0.846 178.202 177.300 0.092 0.000 1.689 26 P CA 0.121 63.263 63.100 0.071 0.000 1.124 26 P CB 0.394 32.098 31.700 0.006 0.000 1.766 27 V N 3.922 123.898 119.914 0.104 0.000 2.233 27 V HA -0.319 3.801 4.120 -0.000 0.000 0.252 27 V C 2.786 178.938 176.094 0.097 0.000 1.063 27 V CA 2.892 65.253 62.300 0.102 0.000 1.032 27 V CB -1.802 30.067 31.823 0.078 0.000 0.645 27 V HN 0.524 nan 8.190 nan 0.000 0.446 28 G N -0.612 108.224 108.800 0.060 0.000 2.574 28 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.220 28 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.220 28 G C 1.667 176.615 174.900 0.080 0.000 1.173 28 G CA 1.434 46.560 45.100 0.043 0.000 0.772 28 G HN 0.502 nan 8.290 nan 0.000 0.585 29 R N -0.126 120.412 120.500 0.064 0.000 2.082 29 R HA -0.070 4.269 4.340 -0.000 0.000 0.234 29 R C 2.706 179.057 176.300 0.085 0.000 1.136 29 R CA 1.919 58.055 56.100 0.060 0.000 0.935 29 R CB -0.686 29.629 30.300 0.026 0.000 0.842 29 R HN 0.223 nan 8.270 nan 0.000 0.430 30 V N 1.374 121.342 119.914 0.089 0.000 2.324 30 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 30 V C 2.547 178.702 176.094 0.101 0.000 1.060 30 V CA 2.293 64.646 62.300 0.088 0.000 1.042 30 V CB -0.995 30.888 31.823 0.100 0.000 0.650 30 V HN 0.546 nan 8.190 nan 0.000 0.450 31 H N 0.553 119.647 119.070 0.040 0.000 2.319 31 H HA -0.226 4.330 4.556 0.000 0.000 0.297 31 H C 2.585 177.939 175.328 0.043 0.000 1.097 31 H CA 2.547 58.619 56.048 0.039 0.000 1.285 31 H CB 0.016 29.800 29.762 0.035 0.000 1.368 31 H HN 0.348 nan 8.280 nan 0.000 0.495 32 R N 0.194 120.816 120.500 0.202 0.000 2.075 32 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 32 R C 2.802 179.150 176.300 0.080 0.000 1.126 32 R CA 1.124 57.308 56.100 0.139 0.000 0.963 32 R CB -0.250 30.118 30.300 0.113 0.000 0.858 32 R HN 0.291 nan 8.270 nan 0.000 0.435 33 L N 0.786 122.054 121.223 0.075 0.000 2.127 33 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 33 L C 2.265 179.207 176.870 0.121 0.000 1.089 33 L CA 1.093 55.982 54.840 0.082 0.000 0.757 33 L CB -0.155 41.946 42.059 0.071 0.000 0.899 33 L HN 0.296 nan 8.230 nan 0.000 0.434 34 L N -1.153 120.112 121.223 0.070 0.000 2.093 34 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 34 L C 2.747 179.701 176.870 0.139 0.000 1.085 34 L CA 1.095 55.994 54.840 0.098 0.000 0.755 34 L CB -0.411 41.607 42.059 -0.067 0.000 0.904 34 L HN 0.195 nan 8.230 nan 0.000 0.435 35 R N 0.927 121.446 120.500 0.031 0.000 2.070 35 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 35 R C 2.220 178.540 176.300 0.034 0.000 1.138 35 R CA 1.861 57.975 56.100 0.023 0.000 0.936 35 R CB -0.457 29.854 30.300 0.018 0.000 0.839 35 R HN 0.383 nan 8.270 nan 0.000 0.429 36 K N 0.366 120.790 120.400 0.039 0.000 2.432 36 K HA 0.030 4.350 4.320 -0.000 0.000 0.196 36 K C 1.732 178.321 176.600 -0.018 0.000 1.038 36 K CA 1.376 57.671 56.287 0.013 0.000 0.986 36 K CB 0.083 32.595 32.500 0.021 0.000 0.782 36 K HN 0.172 nan 8.250 nan 0.000 0.485 37 G N 1.067 109.873 108.800 0.009 0.000 2.848 37 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.208 37 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.208 37 G C -0.532 174.036 174.900 -0.553 0.000 1.152 37 G CA -0.161 44.843 45.100 -0.161 0.000 0.789 37 G HN 0.540 nan 8.290 nan 0.000 0.531 38 N N -1.475 117.054 118.700 -0.285 0.000 2.648 38 N HA -0.205 4.535 4.740 -0.000 0.000 0.265 38 N C 0.083 175.362 175.510 -0.384 0.000 1.100 38 N CA 0.403 53.298 53.050 -0.259 0.000 0.715 38 N CB -1.121 37.237 38.487 -0.214 0.000 0.881 38 N HN 0.539 nan 8.380 nan 0.000 0.548 39 Y N -0.820 119.466 120.300 -0.023 0.000 2.522 39 Y HA 0.555 5.105 4.550 -0.000 0.000 0.277 39 Y C 1.236 177.121 175.900 -0.025 0.000 1.104 39 Y CA 0.558 58.644 58.100 -0.024 0.000 1.260 39 Y CB 0.738 39.181 38.460 -0.028 0.000 1.151 39 Y HN 0.420 nan 8.280 nan 0.000 0.539 40 A N -0.609 122.274 122.820 0.105 0.000 2.597 40 A HA 0.252 4.572 4.320 -0.000 0.000 0.292 40 A C 0.443 178.041 177.584 0.024 0.000 1.057 40 A CA -0.514 51.551 52.037 0.047 0.000 0.674 40 A CB 0.667 19.692 19.000 0.042 0.000 1.278 40 A HN 0.081 nan 8.150 nan 0.000 0.416 41 E N -0.034 120.173 120.200 0.012 0.000 2.048 41 E HA -0.191 4.158 4.350 -0.000 0.000 0.202 41 E C 0.323 176.928 176.600 0.009 0.000 1.021 41 E CA 1.418 57.822 56.400 0.007 0.000 0.825 41 E CB 0.058 29.761 29.700 0.005 0.000 0.756 41 E HN 0.524 nan 8.360 nan 0.000 0.454 42 R N -0.624 119.881 120.500 0.009 0.000 2.664 42 R HA 0.429 4.769 4.340 -0.000 0.000 0.286 42 R C -1.190 175.106 176.300 -0.007 0.000 0.967 42 R CA -0.613 55.491 56.100 0.007 0.000 0.933 42 R CB 2.432 32.740 30.300 0.013 0.000 1.146 42 R HN -0.121 nan 8.270 nan 0.000 0.468 43 V N 1.947 121.845 119.914 -0.027 0.000 2.407 43 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 43 V C 0.558 176.646 176.094 -0.010 0.000 1.018 43 V CA -0.997 61.260 62.300 -0.071 0.000 0.842 43 V CB 1.649 33.333 31.823 -0.232 0.000 0.996 43 V HN 0.952 nan 8.190 nan 0.000 0.426 44 G N 2.884 111.693 108.800 0.014 0.000 2.491 44 G HA2 0.383 4.343 3.960 -0.000 0.000 0.238 44 G HA3 0.383 4.343 3.960 -0.000 0.000 0.238 44 G C 1.044 176.018 174.900 0.123 0.000 1.277 44 G CA 0.202 45.338 45.100 0.060 0.000 0.851 44 G HN 1.099 nan 8.290 nan 0.000 0.573 45 A N 1.120 124.021 122.820 0.136 0.000 2.172 45 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 45 A C 2.269 179.928 177.584 0.125 0.000 1.154 45 A CA 1.829 53.956 52.037 0.150 0.000 0.701 45 A CB -0.115 18.931 19.000 0.077 0.000 0.789 45 A HN 0.982 nan 8.150 nan 0.000 0.465 46 G N -1.585 107.278 108.800 0.105 0.000 2.833 46 G HA2 0.303 4.263 3.960 -0.000 0.000 0.210 46 G HA3 0.303 4.263 3.960 -0.000 0.000 0.210 46 G C 1.487 176.462 174.900 0.125 0.000 1.139 46 G CA 0.923 46.085 45.100 0.104 0.000 0.771 46 G HN 0.591 nan 8.290 nan 0.000 0.535 47 A N 2.449 125.329 122.820 0.099 0.000 1.849 47 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 47 A C 0.918 178.560 177.584 0.097 0.000 1.202 47 A CA 2.128 54.203 52.037 0.063 0.000 0.629 47 A CB -1.286 17.715 19.000 0.002 0.000 0.834 47 A HN 0.354 nan 8.150 nan 0.000 0.447 48 P HA -0.090 nan 4.420 nan 0.000 0.218 48 P C 1.638 179.018 177.300 0.133 0.000 1.149 48 P CA 1.631 64.801 63.100 0.117 0.000 0.817 48 P CB -0.358 31.443 31.700 0.168 0.000 0.785 49 V N -0.290 119.705 119.914 0.134 0.000 2.231 49 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 49 V C 2.595 178.753 176.094 0.107 0.000 1.054 49 V CA 2.056 64.418 62.300 0.103 0.000 1.015 49 V CB -1.812 30.060 31.823 0.082 0.000 0.638 49 V HN -0.019 nan 8.190 nan 0.000 0.444 50 Y N -0.040 120.270 120.300 0.016 0.000 2.069 50 Y HA -0.337 4.213 4.550 0.000 0.000 0.278 50 Y C 2.434 178.335 175.900 0.001 0.000 1.175 50 Y CA 2.183 60.283 58.100 -0.000 0.000 1.134 50 Y CB -0.186 38.270 38.460 -0.006 0.000 0.965 50 Y HN 0.218 nan 8.280 nan 0.000 0.498 51 L N 0.321 121.706 121.223 0.268 0.000 1.994 51 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 51 L C 2.515 179.464 176.870 0.131 0.000 1.071 51 L CA 2.147 57.089 54.840 0.171 0.000 0.745 51 L CB -1.561 40.551 42.059 0.089 0.000 0.892 51 L HN 0.267 nan 8.230 nan 0.000 0.431 52 A N -0.187 122.711 122.820 0.130 0.000 1.884 52 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 52 A C 2.494 180.093 177.584 0.025 0.000 1.197 52 A CA 2.881 55.007 52.037 0.149 0.000 0.637 52 A CB -1.513 17.581 19.000 0.157 0.000 0.827 52 A HN 0.665 nan 8.150 nan 0.000 0.450 53 A N -0.782 122.030 122.820 -0.014 0.000 1.892 53 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 53 A C 2.254 179.796 177.584 -0.070 0.000 1.188 53 A CA 2.341 54.325 52.037 -0.088 0.000 0.631 53 A CB -1.174 17.745 19.000 -0.136 0.000 0.822 53 A HN 0.643 nan 8.150 nan 0.000 0.447 54 V N -0.050 119.867 119.914 0.004 0.000 2.427 54 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 54 V C 2.519 178.651 176.094 0.064 0.000 1.051 54 V CA 1.851 64.192 62.300 0.068 0.000 1.048 54 V CB -0.894 31.008 31.823 0.132 0.000 0.666 54 V HN 0.549 nan 8.190 nan 0.000 0.456 55 L N -0.231 121.007 121.223 0.024 0.000 2.056 55 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 55 L C 2.586 179.293 176.870 -0.273 0.000 1.078 55 L CA 1.806 56.663 54.840 0.029 0.000 0.749 55 L CB -0.607 41.600 42.059 0.247 0.000 0.901 55 L HN 0.354 nan 8.230 nan 0.000 0.433 56 E N -0.134 119.638 120.200 -0.713 0.000 2.033 56 E HA -0.330 4.020 4.350 -0.000 0.000 0.199 56 E C 2.165 178.543 176.600 -0.371 0.000 1.011 56 E CA 1.999 57.829 56.400 -0.950 0.000 0.815 56 E CB -0.316 28.948 29.700 -0.727 0.000 0.755 56 E HN 0.383 nan 8.360 nan 0.000 0.451 57 Y N 0.958 121.099 120.300 -0.264 0.000 2.069 57 Y HA -0.290 4.260 4.550 -0.000 0.000 0.278 57 Y C 1.922 177.760 175.900 -0.103 0.000 1.175 57 Y CA 2.123 60.133 58.100 -0.150 0.000 1.134 57 Y CB -0.426 37.970 38.460 -0.107 0.000 0.965 57 Y HN 0.069 nan 8.280 nan 0.000 0.498 58 L N -1.030 120.073 121.223 -0.200 0.000 2.093 58 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 58 L C 2.359 179.118 176.870 -0.185 0.000 1.085 58 L CA 1.728 56.438 54.840 -0.217 0.000 0.755 58 L CB -0.887 41.169 42.059 -0.005 0.000 0.904 58 L HN 0.208 nan 8.230 nan 0.000 0.435 59 T N -0.065 114.416 114.554 -0.122 0.000 2.746 59 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 59 T C 2.067 176.707 174.700 -0.101 0.000 1.039 59 T CA 1.297 63.372 62.100 -0.041 0.000 1.142 59 T CB -0.310 68.616 68.868 0.097 0.000 0.866 59 T HN 0.433 nan 8.240 nan 0.000 0.444 60 A N 1.615 124.324 122.820 -0.186 0.000 1.883 60 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 60 A C 2.221 179.680 177.584 -0.209 0.000 1.186 60 A CA 2.185 54.114 52.037 -0.179 0.000 0.624 60 A CB -0.778 18.110 19.000 -0.187 0.000 0.822 60 A HN 0.536 nan 8.150 nan 0.000 0.444 61 E N 0.268 120.252 120.200 -0.359 0.000 2.085 61 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 61 E C 1.702 178.203 176.600 -0.165 0.000 0.994 61 E CA 1.884 58.093 56.400 -0.318 0.000 0.801 61 E CB -0.372 29.029 29.700 -0.498 0.000 0.743 61 E HN 0.689 nan 8.360 nan 0.000 0.453 62 I N -0.058 120.433 120.570 -0.131 0.000 2.277 62 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 62 I C 2.407 178.500 176.117 -0.041 0.000 1.094 62 I CA 0.589 61.851 61.300 -0.064 0.000 1.393 62 I CB -0.396 37.581 38.000 -0.037 0.000 1.078 62 I HN 0.110 nan 8.210 nan 0.000 0.417 63 L N 0.944 122.143 121.223 -0.040 0.000 1.990 63 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 63 L C 2.775 179.627 176.870 -0.031 0.000 1.072 63 L CA 1.994 56.822 54.840 -0.019 0.000 0.755 63 L CB -0.649 41.404 42.059 -0.009 0.000 0.889 63 L HN 0.367 nan 8.230 nan 0.000 0.432 64 E N 0.514 120.684 120.200 -0.050 0.000 2.070 64 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 64 E C 2.306 178.880 176.600 -0.043 0.000 1.004 64 E CA 1.605 57.976 56.400 -0.049 0.000 0.805 64 E CB -0.191 29.471 29.700 -0.062 0.000 0.744 64 E HN 0.398 nan 8.360 nan 0.000 0.451 65 L N -0.009 121.187 121.223 -0.045 0.000 2.141 65 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 65 L C 2.397 179.252 176.870 -0.024 0.000 1.094 65 L CA 1.240 56.061 54.840 -0.032 0.000 0.763 65 L CB -0.157 41.884 42.059 -0.030 0.000 0.908 65 L HN 0.288 nan 8.230 nan 0.000 0.437 66 A N -0.917 121.893 122.820 -0.018 0.000 1.984 66 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 66 A C 2.330 179.878 177.584 -0.060 0.000 1.173 66 A CA 0.852 52.886 52.037 -0.004 0.000 0.673 66 A CB -0.942 18.084 19.000 0.043 0.000 0.830 66 A HN 0.388 nan 8.150 nan 0.000 0.453 67 G N 0.968 109.737 108.800 -0.051 0.000 2.469 67 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 67 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 67 G C 1.314 176.159 174.900 -0.091 0.000 1.150 67 G CA 1.286 46.345 45.100 -0.069 0.000 0.763 67 G HN 0.538 nan 8.290 nan 0.000 0.561 68 N N 1.466 120.124 118.700 -0.070 0.000 2.120 68 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 68 N C 2.435 177.890 175.510 -0.092 0.000 1.024 68 N CA 1.326 54.336 53.050 -0.067 0.000 0.852 68 N CB -0.735 37.726 38.487 -0.043 0.000 1.003 68 N HN 0.334 nan 8.380 nan 0.000 0.424 69 A N 0.913 123.670 122.820 -0.104 0.000 1.978 69 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 69 A C 2.317 179.730 177.584 -0.286 0.000 1.170 69 A CA 1.921 53.886 52.037 -0.120 0.000 0.636 69 A CB -0.727 18.249 19.000 -0.040 0.000 0.810 69 A HN 0.341 nan 8.150 nan 0.000 0.448 70 A N -0.518 122.029 122.820 -0.456 0.000 1.968 70 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 70 A C 2.199 179.650 177.584 -0.222 0.000 1.169 70 A CA 1.313 53.024 52.037 -0.544 0.000 0.638 70 A CB -0.471 18.246 19.000 -0.473 0.000 0.812 70 A HN 0.554 nan 8.150 nan 0.000 0.446 71 R N 0.603 121.016 120.500 -0.146 0.000 2.096 71 R HA -0.182 4.158 4.340 -0.000 0.000 0.229 71 R C 1.036 177.299 176.300 -0.061 0.000 1.134 71 R CA 2.103 58.155 56.100 -0.081 0.000 0.917 71 R CB -0.725 29.539 30.300 -0.060 0.000 0.832 71 R HN 0.478 nan 8.270 nan 0.000 0.430 72 D N 0.343 120.709 120.400 -0.056 0.000 2.389 72 D HA -0.117 4.522 4.640 -0.000 0.000 0.221 72 D C 0.259 176.549 176.300 -0.017 0.000 0.974 72 D CA 0.776 54.759 54.000 -0.029 0.000 0.923 72 D CB -0.124 40.663 40.800 -0.021 0.000 0.892 72 D HN 0.367 nan 8.370 nan 0.000 0.518 73 N N 0.261 118.944 118.700 -0.028 0.000 2.377 73 N HA 0.024 4.764 4.740 -0.000 0.000 0.259 73 N C 0.108 175.622 175.510 0.006 0.000 1.332 73 N CA -0.208 52.847 53.050 0.008 0.000 0.877 73 N CB 1.210 39.733 38.487 0.059 0.000 1.299 73 N HN -0.032 nan 8.380 nan 0.000 0.501 74 K N 0.081 120.471 120.400 -0.016 0.000 3.547 74 K HA -0.169 4.151 4.320 -0.000 0.000 0.309 74 K C -0.339 176.257 176.600 -0.008 0.000 1.324 74 K CA 1.136 57.418 56.287 -0.009 0.000 0.988 74 K CB -1.150 31.353 32.500 0.005 0.000 1.261 74 K HN 0.388 nan 8.250 nan 0.000 0.444 75 K N 0.239 120.628 120.400 -0.018 0.000 2.156 75 K HA 0.305 4.625 4.320 -0.000 0.000 0.254 75 K C 1.241 177.830 176.600 -0.019 0.000 0.950 75 K CA 0.067 56.356 56.287 0.004 0.000 0.849 75 K CB 1.131 33.672 32.500 0.069 0.000 1.100 75 K HN 0.104 nan 8.250 nan 0.000 0.434 76 T N -1.485 113.071 114.554 0.003 0.000 3.086 76 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 76 T C 0.560 175.268 174.700 0.013 0.000 1.074 76 T CA -0.094 62.004 62.100 -0.003 0.000 0.988 76 T CB 0.072 68.940 68.868 0.001 0.000 0.988 76 T HN 0.371 nan 8.240 nan 0.000 0.530 77 R N 1.051 121.577 120.500 0.044 0.000 2.439 77 R HA 0.579 4.919 4.340 -0.000 0.000 0.310 77 R C -1.158 175.236 176.300 0.157 0.000 0.955 77 R CA -0.923 55.220 56.100 0.071 0.000 0.853 77 R CB 0.869 31.204 30.300 0.058 0.000 1.171 77 R HN 0.256 nan 8.270 nan 0.000 0.449 78 I N 6.916 127.577 120.570 0.152 0.000 2.517 78 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 78 I C 0.862 177.095 176.117 0.195 0.000 1.106 78 I CA 0.047 61.534 61.300 0.311 0.000 1.402 78 I CB 0.325 38.429 38.000 0.173 0.000 1.399 78 I HN 0.521 nan 8.210 nan 0.000 0.535 79 I N 4.609 125.226 120.570 0.078 0.000 3.204 79 I HA 0.507 4.677 4.170 -0.000 0.000 0.313 79 I C -1.929 174.088 176.117 -0.166 0.000 1.082 79 I CA -2.092 59.120 61.300 -0.147 0.000 1.033 79 I CB 0.420 38.251 38.000 -0.281 0.000 1.304 79 I HN 0.230 nan 8.210 nan 0.000 0.536 80 P HA -0.146 nan 4.420 nan 0.000 0.215 80 P C 1.465 178.699 177.300 -0.111 0.000 1.157 80 P CA 1.369 64.419 63.100 -0.084 0.000 0.863 80 P CB -0.094 31.569 31.700 -0.062 0.000 0.787 81 R N -0.367 120.023 120.500 -0.184 0.000 2.170 81 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 81 R C 2.020 178.277 176.300 -0.072 0.000 1.145 81 R CA 1.752 57.770 56.100 -0.137 0.000 0.984 81 R CB -1.500 28.713 30.300 -0.145 0.000 0.869 81 R HN 0.367 nan 8.270 nan 0.000 0.455 82 H N -0.361 118.708 119.070 -0.002 0.000 2.293 82 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 82 H C 1.974 177.300 175.328 -0.004 0.000 1.082 82 H CA 1.678 57.724 56.048 -0.003 0.000 1.308 82 H CB -0.155 29.605 29.762 -0.003 0.000 1.375 82 H HN 0.094 nan 8.280 nan 0.000 0.495 83 L N 0.422 121.713 121.223 0.113 0.000 2.013 83 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 83 L C 2.736 179.628 176.870 0.035 0.000 1.073 83 L CA 1.492 56.366 54.840 0.057 0.000 0.753 83 L CB -0.498 41.582 42.059 0.035 0.000 0.890 83 L HN 0.278 nan 8.230 nan 0.000 0.432 84 Q N 0.542 120.356 119.800 0.023 0.000 2.045 84 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 84 Q C 2.135 178.149 176.000 0.022 0.000 0.991 84 Q CA 2.013 57.825 55.803 0.015 0.000 0.851 84 Q CB -0.478 28.263 28.738 0.004 0.000 0.911 84 Q HN 0.445 nan 8.270 nan 0.000 0.418 85 L N -0.126 121.118 121.223 0.035 0.000 2.012 85 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 85 L C 2.495 179.382 176.870 0.028 0.000 1.073 85 L CA 1.381 56.242 54.840 0.035 0.000 0.748 85 L CB -0.997 41.095 42.059 0.055 0.000 0.891 85 L HN 0.336 nan 8.230 nan 0.000 0.431 86 A N -0.385 122.455 122.820 0.033 0.000 1.903 86 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 86 A C 2.380 179.970 177.584 0.009 0.000 1.191 86 A CA 2.418 54.465 52.037 0.018 0.000 0.638 86 A CB -0.979 18.032 19.000 0.018 0.000 0.823 86 A HN 0.209 nan 8.150 nan 0.000 0.451 87 V N -0.216 119.705 119.914 0.012 0.000 2.273 87 V HA -0.121 3.999 4.120 -0.000 0.000 0.242 87 V C 2.401 178.501 176.094 0.009 0.000 1.035 87 V CA 1.711 64.016 62.300 0.008 0.000 1.013 87 V CB -0.680 31.149 31.823 0.009 0.000 0.652 87 V HN 0.436 nan 8.190 nan 0.000 0.452 88 R N 0.956 121.462 120.500 0.011 0.000 2.357 88 R HA 0.020 4.360 4.340 -0.000 0.000 0.202 88 R C 1.526 177.832 176.300 0.010 0.000 1.047 88 R CA 0.422 56.528 56.100 0.010 0.000 1.034 88 R CB -1.025 29.281 30.300 0.010 0.000 0.875 88 R HN 0.557 nan 8.270 nan 0.000 0.473 89 N N 0.296 119.002 118.700 0.010 0.000 2.428 89 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 89 N C 0.124 175.639 175.510 0.007 0.000 1.028 89 N CA 0.246 53.301 53.050 0.008 0.000 0.877 89 N CB -0.112 38.380 38.487 0.008 0.000 1.064 89 N HN 0.081 nan 8.380 nan 0.000 0.434 90 D N 2.299 122.703 120.400 0.006 0.000 2.412 90 D HA -0.078 4.562 4.640 -0.000 0.000 0.257 90 D C 1.059 177.365 176.300 0.010 0.000 1.217 90 D CA 0.299 54.303 54.000 0.007 0.000 0.897 90 D CB 0.900 41.702 40.800 0.004 0.000 1.132 90 D HN 0.199 nan 8.370 nan 0.000 0.493 91 E N 3.255 123.461 120.200 0.011 0.000 2.085 91 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 91 E C 0.968 177.577 176.600 0.015 0.000 0.994 91 E CA 1.021 57.429 56.400 0.012 0.000 0.801 91 E CB 0.283 29.990 29.700 0.012 0.000 0.743 91 E HN 0.598 nan 8.360 nan 0.000 0.453 92 E N 0.073 120.284 120.200 0.019 0.000 2.208 92 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 92 E C 2.250 178.864 176.600 0.025 0.000 0.988 92 E CA 0.373 56.788 56.400 0.025 0.000 0.828 92 E CB 0.150 29.871 29.700 0.034 0.000 0.763 92 E HN 0.342 nan 8.360 nan 0.000 0.478 93 L N 0.790 122.023 121.223 0.018 0.000 2.102 93 L HA -0.114 4.226 4.340 -0.000 0.000 0.202 93 L C 2.384 179.263 176.870 0.014 0.000 1.076 93 L CA 0.679 55.528 54.840 0.014 0.000 0.761 93 L CB -0.327 41.734 42.059 0.004 0.000 0.921 93 L HN 0.128 nan 8.230 nan 0.000 0.444 94 N N 0.769 119.476 118.700 0.012 0.000 2.096 94 N HA -0.298 4.442 4.740 -0.000 0.000 0.195 94 N C 1.733 177.251 175.510 0.013 0.000 1.017 94 N CA 1.864 54.921 53.050 0.012 0.000 0.870 94 N CB -0.019 38.475 38.487 0.011 0.000 1.024 94 N HN 0.121 nan 8.380 nan 0.000 0.434 95 K N -0.460 119.949 120.400 0.015 0.000 1.985 95 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 95 K C 2.006 178.616 176.600 0.017 0.000 1.047 95 K CA 1.336 57.632 56.287 0.015 0.000 0.932 95 K CB -0.471 32.039 32.500 0.016 0.000 0.716 95 K HN 0.227 nan 8.250 nan 0.000 0.439 96 L N 1.053 122.288 121.223 0.021 0.000 2.089 96 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 96 L C 1.074 177.956 176.870 0.020 0.000 1.079 96 L CA 1.753 56.607 54.840 0.023 0.000 0.758 96 L CB -0.039 42.037 42.059 0.029 0.000 0.891 96 L HN 0.191 nan 8.230 nan 0.000 0.433 97 L N -0.920 120.313 121.223 0.018 0.000 3.141 97 L HA 0.322 4.662 4.340 -0.000 0.000 0.267 97 L C 1.731 178.609 176.870 0.013 0.000 1.281 97 L CA 0.248 55.098 54.840 0.016 0.000 1.037 97 L CB -0.280 41.788 42.059 0.015 0.000 1.407 97 L HN 0.213 nan 8.230 nan 0.000 0.566 98 G N 0.160 108.968 108.800 0.013 0.000 2.598 98 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 98 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 98 G C 1.488 176.394 174.900 0.010 0.000 1.131 98 G CA 0.155 45.261 45.100 0.011 0.000 0.785 98 G HN 0.202 nan 8.290 nan 0.000 0.539 99 R N -0.314 120.193 120.500 0.012 0.000 2.397 99 R HA 0.244 4.584 4.340 -0.000 0.000 0.241 99 R C 0.017 176.324 176.300 0.011 0.000 0.914 99 R CA -0.156 55.950 56.100 0.011 0.000 1.071 99 R CB 0.146 30.453 30.300 0.012 0.000 1.116 99 R HN 0.225 nan 8.270 nan 0.000 0.524 100 V N 1.466 121.387 119.914 0.011 0.000 2.539 100 V HA 0.300 4.420 4.120 -0.000 0.000 0.292 100 V C 0.298 176.397 176.094 0.009 0.000 1.045 100 V CA -0.187 62.119 62.300 0.011 0.000 0.945 100 V CB 1.960 33.791 31.823 0.013 0.000 0.993 100 V HN -0.000 nan 8.190 nan 0.000 0.464 101 T N 5.668 120.226 114.554 0.007 0.000 2.786 101 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 101 T C -0.212 174.490 174.700 0.004 0.000 0.992 101 T CA -0.130 61.973 62.100 0.005 0.000 0.954 101 T CB 0.552 69.422 68.868 0.004 0.000 0.934 101 T HN 0.374 nan 8.240 nan 0.000 0.440 102 I N 3.206 123.778 120.570 0.002 0.000 2.371 102 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 102 I C 1.000 177.114 176.117 -0.005 0.000 1.028 102 I CA -0.705 60.595 61.300 0.000 0.000 1.345 102 I CB 0.940 38.940 38.000 0.000 0.000 1.407 102 I HN 0.614 nan 8.210 nan 0.000 0.501 103 A N 5.980 128.797 122.820 -0.006 0.000 2.511 103 A HA 0.096 4.416 4.320 -0.000 0.000 0.242 103 A C 0.809 178.384 177.584 -0.016 0.000 1.069 103 A CA -0.059 51.972 52.037 -0.009 0.000 0.763 103 A CB 0.228 19.224 19.000 -0.008 0.000 1.001 103 A HN 0.832 nan 8.150 nan 0.000 0.498 104 Q N 0.158 119.948 119.800 -0.017 0.000 2.457 104 Q HA -0.202 4.138 4.340 -0.000 0.000 0.283 104 Q C 0.883 176.864 176.000 -0.032 0.000 1.234 104 Q CA 1.304 57.093 55.803 -0.024 0.000 0.877 104 Q CB -1.779 26.942 28.738 -0.028 0.000 1.250 104 Q HN 1.242 nan 8.270 nan 0.000 0.481 105 G N -1.341 107.445 108.800 -0.024 0.000 3.159 105 G HA2 0.405 4.365 3.960 -0.000 0.000 0.232 105 G HA3 0.405 4.365 3.960 -0.000 0.000 0.232 105 G C 0.898 175.788 174.900 -0.018 0.000 1.116 105 G CA 0.907 45.992 45.100 -0.025 0.000 0.767 105 G HN 0.787 nan 8.290 nan 0.000 0.547 106 G N -0.280 108.511 108.800 -0.015 0.000 2.574 106 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.295 106 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.295 106 G C 0.357 175.255 174.900 -0.004 0.000 1.300 106 G CA 1.071 46.166 45.100 -0.010 0.000 0.944 106 G HN 1.411 nan 8.290 nan 0.000 0.551 107 V N -2.717 117.196 119.914 -0.002 0.000 3.158 107 V HA 0.823 4.943 4.120 -0.000 0.000 0.315 107 V C 0.693 176.789 176.094 0.004 0.000 1.148 107 V CA -1.321 60.980 62.300 0.002 0.000 1.042 107 V CB 1.663 33.487 31.823 0.002 0.000 1.101 107 V HN 0.925 nan 8.190 nan 0.000 0.448 108 L N 2.568 123.794 121.223 0.006 0.000 2.305 108 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 108 L C -1.988 174.886 176.870 0.006 0.000 1.085 108 L CA -1.500 53.345 54.840 0.008 0.000 0.813 108 L CB 1.045 43.109 42.059 0.008 0.000 1.157 108 L HN 0.569 nan 8.230 nan 0.000 0.436 109 P HA 0.043 nan 4.420 nan 0.000 0.266 109 P C -1.115 176.188 177.300 0.005 0.000 1.215 109 P CA 0.108 63.211 63.100 0.006 0.000 0.763 109 P CB 0.556 32.260 31.700 0.007 0.000 0.806 110 N N 3.229 121.932 118.700 0.004 0.000 2.452 110 N HA 0.339 5.079 4.740 -0.000 0.000 0.277 110 N C -1.659 173.853 175.510 0.003 0.000 1.078 110 N CA -0.536 52.517 53.050 0.004 0.000 0.947 110 N CB 1.522 40.012 38.487 0.004 0.000 1.655 110 N HN 0.172 nan 8.380 nan 0.000 0.490 111 I N 2.458 123.030 120.570 0.003 0.000 2.466 111 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 111 I C -0.207 175.912 176.117 0.003 0.000 1.026 111 I CA -0.743 60.558 61.300 0.003 0.000 1.078 111 I CB 2.017 40.019 38.000 0.003 0.000 1.249 111 I HN 0.349 nan 8.210 nan 0.000 0.429 112 Q N 3.689 123.490 119.800 0.002 0.000 2.300 112 Q HA 0.067 4.407 4.340 -0.000 0.000 0.280 112 Q C 1.193 177.195 176.000 0.002 0.000 1.033 112 Q CA 0.098 55.903 55.803 0.002 0.000 0.903 112 Q CB 0.849 29.589 28.738 0.002 0.000 1.195 112 Q HN 0.830 nan 8.270 nan 0.000 0.386 113 S N 0.589 116.290 115.700 0.002 0.000 2.547 113 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 113 S C 1.348 175.949 174.600 0.002 0.000 0.980 113 S CA 0.502 58.703 58.200 0.002 0.000 0.941 113 S CB 0.035 63.236 63.200 0.002 0.000 0.763 113 S HN 0.467 nan 8.310 nan 0.000 0.532 114 V N 0.741 120.656 119.914 0.002 0.000 3.623 114 V HA 0.357 4.477 4.120 -0.000 0.000 0.271 114 V C 1.052 177.147 176.094 0.002 0.000 1.248 114 V CA 0.547 62.848 62.300 0.002 0.000 1.156 114 V CB -0.514 31.310 31.823 0.002 0.000 0.870 114 V HN 0.609 nan 8.190 nan 0.000 0.453 115 L N -0.277 120.947 121.223 0.002 0.000 2.640 115 L HA 0.368 4.708 4.340 -0.000 0.000 0.230 115 L C 0.450 177.321 176.870 0.002 0.000 1.123 115 L CA 0.088 54.929 54.840 0.002 0.000 0.900 115 L CB 0.289 42.349 42.059 0.002 0.000 1.146 115 L HN 0.220 nan 8.230 nan 0.000 0.484 116 L N 0.132 121.356 121.223 0.002 0.000 2.375 116 L HA 0.416 4.756 4.340 -0.000 0.000 0.268 116 L C -1.805 175.065 176.870 0.001 0.000 1.058 116 L CA -2.093 52.748 54.840 0.002 0.000 0.803 116 L CB 0.506 42.566 42.059 0.002 0.000 1.212 116 L HN -0.189 nan 8.230 nan 0.000 0.451 117 P HA -0.178 nan 4.420 nan 0.000 0.255 117 P C -0.813 176.488 177.300 0.001 0.000 1.123 117 P CA 0.526 63.627 63.100 0.001 0.000 0.766 117 P CB -0.211 31.490 31.700 0.001 0.000 0.705 118 K N 2.102 122.502 120.400 0.001 0.000 5.728 118 K HA -0.298 4.022 4.320 -0.000 0.000 0.427 118 K C 0.071 176.671 176.600 0.001 0.000 1.056 118 K CA 1.156 57.443 56.287 0.001 0.000 1.274 118 K CB -1.512 30.989 32.500 0.001 0.000 1.831 118 K HN 0.618 nan 8.250 nan 0.000 0.384 119 K N -0.106 120.294 120.400 0.001 0.000 1.443 119 K HA -0.204 4.116 4.320 -0.000 0.000 0.676 119 K C -0.863 175.737 176.600 0.001 0.000 1.943 119 K CA 1.789 58.077 56.287 0.001 0.000 1.018 119 K CB -1.131 31.370 32.500 0.001 0.000 1.829 119 K HN 0.760 nan 8.250 nan 0.000 0.539 120 T N 2.575 117.130 114.554 0.001 0.000 2.987 120 T HA 0.206 4.556 4.350 -0.000 0.000 0.288 120 T C -0.325 174.376 174.700 0.001 0.000 0.981 120 T CA -0.313 61.788 62.100 0.001 0.000 1.031 120 T CB 0.212 69.081 68.868 0.001 0.000 0.976 120 T HN 0.213 nan 8.240 nan 0.000 0.612 121 E N 0.000 120.201 120.200 0.001 0.000 2.725 121 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 121 E CA 0.000 56.401 56.400 0.001 0.000 0.976 121 E CB 0.000 29.701 29.700 0.001 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440