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 3df2_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 E N 0.299 120.507 120.200 0.013 0.000 2.228 2 E HA 0.059 4.409 4.350 -0.000 0.000 0.197 2 E C -0.020 176.589 176.600 0.015 0.000 0.909 2 E CA 0.993 57.403 56.400 0.017 0.000 0.911 2 E CB 0.258 29.971 29.700 0.022 0.000 0.887 2 E HN 0.908 nan 8.360 nan 0.000 0.481 3 T N 2.186 116.748 114.554 0.013 0.000 1.396 3 T HA -0.172 4.178 4.350 -0.000 0.000 0.668 3 T C 0.092 174.796 174.700 0.008 0.000 0.967 3 T CA 0.288 62.395 62.100 0.012 0.000 3.555 3 T CB -1.388 67.488 68.868 0.013 0.000 1.989 3 T HN 0.196 nan 8.240 nan 0.000 0.356 4 I N 2.328 122.901 120.570 0.005 0.000 3.474 4 I HA 1.044 5.214 4.170 -0.000 0.000 0.294 4 I C 0.008 176.116 176.117 -0.015 0.000 1.185 4 I CA -0.771 60.525 61.300 -0.008 0.000 1.003 4 I CB 1.911 39.908 38.000 -0.006 0.000 1.327 4 I HN 0.950 nan 8.210 nan 0.000 0.541 5 A N 1.228 124.027 122.820 -0.034 0.000 2.585 5 A HA 0.666 4.986 4.320 -0.000 0.000 0.299 5 A C -1.075 176.476 177.584 -0.054 0.000 1.047 5 A CA -0.826 51.191 52.037 -0.034 0.000 0.723 5 A CB 1.028 20.014 19.000 -0.024 0.000 1.275 5 A HN 0.963 nan 8.150 nan 0.000 0.408 6 K N 0.803 121.177 120.400 -0.044 0.000 2.318 6 K HA 0.747 5.067 4.320 -0.000 0.000 0.265 6 K C -1.455 175.169 176.600 0.040 0.000 1.055 6 K CA -0.717 55.546 56.287 -0.041 0.000 0.896 6 K CB 1.468 33.910 32.500 -0.096 0.000 1.479 6 K HN 1.071 nan 8.250 nan 0.000 0.449 7 H N 0.501 119.526 119.070 -0.075 0.000 3.013 7 H HA 0.430 4.986 4.556 -0.000 0.000 0.326 7 H C -1.140 174.168 175.328 -0.035 0.000 0.973 7 H CA -0.511 55.509 56.048 -0.048 0.000 1.369 7 H CB 1.016 30.764 29.762 -0.022 0.000 1.598 7 H HN 0.514 nan 8.280 nan 0.000 0.518 8 R N 2.785 123.176 120.500 -0.181 0.000 2.500 8 R HA 0.204 4.544 4.340 -0.000 0.000 0.275 8 R C -0.175 175.915 176.300 -0.351 0.000 1.051 8 R CA -0.670 55.215 56.100 -0.360 0.000 1.088 8 R CB 0.460 30.359 30.300 -0.668 0.000 1.063 8 R HN 0.846 nan 8.270 nan 0.000 0.511 9 H N -1.415 117.737 119.070 0.136 0.000 2.672 9 H HA -0.172 4.384 4.556 -0.000 0.000 0.325 9 H C -0.236 174.975 175.328 -0.195 0.000 1.158 9 H CA 0.324 56.353 56.048 -0.032 0.000 1.134 9 H CB -1.791 27.998 29.762 0.045 0.000 1.553 9 H HN 0.763 nan 8.280 nan 0.000 0.419 10 A N 1.458 124.113 122.820 -0.274 0.000 2.520 10 A HA 0.133 4.453 4.320 -0.000 0.000 0.235 10 A C 1.630 179.232 177.584 0.030 0.000 1.065 10 A CA -0.159 51.751 52.037 -0.211 0.000 0.764 10 A CB 0.527 19.443 19.000 -0.141 0.000 1.002 10 A HN 0.425 nan 8.150 nan 0.000 0.502 11 R N 0.900 121.483 120.500 0.139 0.000 2.285 11 R HA -0.012 4.328 4.340 -0.000 0.000 0.213 11 R C 0.968 177.299 176.300 0.052 0.000 1.068 11 R CA 1.013 57.169 56.100 0.093 0.000 1.004 11 R CB -0.849 29.512 30.300 0.101 0.000 0.873 11 R HN 0.649 nan 8.270 nan 0.000 0.467 12 S N -0.189 115.538 115.700 0.045 0.000 2.747 12 S HA 0.344 4.814 4.470 -0.000 0.000 0.300 12 S C 0.481 175.084 174.600 0.004 0.000 1.121 12 S CA -0.437 57.777 58.200 0.024 0.000 0.995 12 S CB 1.332 64.550 63.200 0.029 0.000 1.113 12 S HN 0.308 nan 8.310 nan 0.000 0.547 13 S N 1.428 117.128 115.700 0.001 0.000 2.602 13 S HA 0.577 5.047 4.470 -0.000 0.000 0.257 13 S C 1.187 175.778 174.600 -0.015 0.000 1.250 13 S CA 0.054 58.248 58.200 -0.010 0.000 0.986 13 S CB -0.043 63.154 63.200 -0.005 0.000 1.040 13 S HN 1.067 nan 8.310 nan 0.000 0.562 14 A N 0.572 123.381 122.820 -0.017 0.000 1.922 14 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 14 A C 2.241 179.826 177.584 0.001 0.000 1.370 14 A CA 0.810 52.838 52.037 -0.015 0.000 0.627 14 A CB -1.524 17.463 19.000 -0.021 0.000 1.060 14 A HN 0.994 nan 8.150 nan 0.000 0.487 15 Q N 0.076 119.877 119.800 0.002 0.000 2.576 15 Q HA -0.107 4.233 4.340 -0.000 0.000 0.218 15 Q C 1.328 177.334 176.000 0.010 0.000 0.983 15 Q CA 1.815 57.623 55.803 0.008 0.000 0.920 15 Q CB -0.301 28.441 28.738 0.006 0.000 0.973 15 Q HN 0.623 nan 8.270 nan 0.000 0.528 16 K N -0.159 120.246 120.400 0.008 0.000 2.211 16 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 16 K C 1.713 178.321 176.600 0.014 0.000 1.052 16 K CA 0.895 57.188 56.287 0.010 0.000 0.973 16 K CB 0.465 32.971 32.500 0.008 0.000 0.766 16 K HN 0.100 nan 8.250 nan 0.000 0.466 17 V N 1.899 121.821 119.914 0.014 0.000 2.426 17 V HA -0.130 3.990 4.120 -0.000 0.000 0.242 17 V C 1.881 177.988 176.094 0.022 0.000 1.036 17 V CA 1.219 63.530 62.300 0.018 0.000 1.044 17 V CB -0.474 31.358 31.823 0.016 0.000 0.688 17 V HN 0.311 nan 8.190 nan 0.000 0.462 18 R N 0.936 121.451 120.500 0.026 0.000 2.366 18 R HA -0.017 4.323 4.340 -0.000 0.000 0.201 18 R C 1.686 178.004 176.300 0.029 0.000 1.057 18 R CA 0.800 56.920 56.100 0.035 0.000 1.086 18 R CB -0.390 29.936 30.300 0.042 0.000 0.914 18 R HN 0.478 nan 8.270 nan 0.000 0.476 19 L N -0.867 120.370 121.223 0.023 0.000 2.425 19 L HA 0.133 4.473 4.340 -0.000 0.000 0.215 19 L C 1.701 178.584 176.870 0.021 0.000 1.065 19 L CA 0.676 55.528 54.840 0.020 0.000 0.842 19 L CB 0.470 42.538 42.059 0.016 0.000 1.033 19 L HN 0.065 nan 8.230 nan 0.000 0.474 20 V N -0.240 119.686 119.914 0.021 0.000 2.922 20 V HA 0.352 4.472 4.120 -0.000 0.000 0.242 20 V C 1.863 177.971 176.094 0.022 0.000 1.094 20 V CA 0.744 63.057 62.300 0.021 0.000 1.106 20 V CB 0.233 32.068 31.823 0.021 0.000 0.799 20 V HN 0.371 nan 8.190 nan 0.000 0.474 21 A N 0.205 123.038 122.820 0.022 0.000 2.305 21 A HA 0.101 4.421 4.320 -0.000 0.000 0.236 21 A C 0.770 178.370 177.584 0.027 0.000 1.392 21 A CA 1.175 53.224 52.037 0.019 0.000 1.205 21 A CB -0.911 18.098 19.000 0.014 0.000 0.881 21 A HN 0.744 nan 8.150 nan 0.000 0.558 22 D N -1.222 119.194 120.400 0.027 0.000 2.403 22 D HA 0.078 4.718 4.640 -0.000 0.000 0.280 22 D C 1.479 177.794 176.300 0.024 0.000 1.091 22 D CA -0.094 53.923 54.000 0.029 0.000 0.884 22 D CB -0.093 40.724 40.800 0.028 0.000 1.427 22 D HN 0.381 nan 8.370 nan 0.000 0.504 23 L N 0.586 121.823 121.223 0.022 0.000 2.362 23 L HA 0.046 4.386 4.340 -0.000 0.000 0.219 23 L C 1.644 178.526 176.870 0.019 0.000 1.134 23 L CA 0.781 55.633 54.840 0.020 0.000 0.807 23 L CB -0.448 41.625 42.059 0.023 0.000 0.927 23 L HN 0.081 nan 8.230 nan 0.000 0.447 24 I N -0.737 119.845 120.570 0.019 0.000 3.284 24 I HA -0.043 4.127 4.170 -0.000 0.000 0.231 24 I C 1.291 177.418 176.117 0.018 0.000 1.041 24 I CA -0.327 60.983 61.300 0.017 0.000 1.478 24 I CB -0.082 37.926 38.000 0.014 0.000 1.340 24 I HN 0.027 nan 8.210 nan 0.000 0.449 25 R N 1.610 122.123 120.500 0.021 0.000 1.969 25 R HA -0.253 4.087 4.340 -0.000 0.000 0.201 25 R C 0.459 176.773 176.300 0.024 0.000 0.662 25 R CA 0.746 56.863 56.100 0.028 0.000 0.536 25 R CB -1.048 29.274 30.300 0.038 0.000 1.692 25 R HN 0.876 nan 8.270 nan 0.000 0.553 26 G N 2.159 110.971 108.800 0.021 0.000 3.141 26 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.205 26 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.205 26 G C -0.716 174.191 174.900 0.012 0.000 1.924 26 G CA -0.198 44.913 45.100 0.017 0.000 1.573 26 G HN 0.408 nan 8.290 nan 0.000 0.591 27 K N 2.444 122.849 120.400 0.010 0.000 2.089 27 K HA -0.118 4.202 4.320 -0.000 0.000 0.237 27 K C 1.284 177.887 176.600 0.004 0.000 1.366 27 K CA 1.399 57.689 56.287 0.006 0.000 1.409 27 K CB -0.433 32.070 32.500 0.004 0.000 0.758 27 K HN 0.729 nan 8.250 nan 0.000 0.488 28 K N -0.178 120.225 120.400 0.004 0.000 2.004 28 K HA -0.333 3.987 4.320 -0.000 0.000 0.116 28 K C 1.067 177.669 176.600 0.005 0.000 1.340 28 K CA 1.990 58.279 56.287 0.003 0.000 0.509 28 K CB -1.052 31.448 32.500 0.000 0.000 0.538 28 K HN 0.244 nan 8.250 nan 0.000 0.955 29 V N -2.373 117.543 119.914 0.004 0.000 4.397 29 V HA -0.033 4.087 4.120 -0.000 0.000 0.158 29 V C 1.789 177.886 176.094 0.006 0.000 1.309 29 V CA 0.929 63.232 62.300 0.005 0.000 1.184 29 V CB 0.042 31.868 31.823 0.005 0.000 1.330 29 V HN 0.628 nan 8.190 nan 0.000 0.607 30 S N 0.337 116.040 115.700 0.005 0.000 2.469 30 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 30 S C 1.559 176.161 174.600 0.002 0.000 0.998 30 S CA 1.622 59.825 58.200 0.006 0.000 0.957 30 S CB -0.104 63.099 63.200 0.004 0.000 0.764 30 S HN 0.548 nan 8.310 nan 0.000 0.514 31 Q N 1.027 120.826 119.800 -0.002 0.000 2.036 31 Q HA 0.082 4.422 4.340 -0.000 0.000 0.195 31 Q C 2.405 178.402 176.000 -0.005 0.000 0.971 31 Q CA 1.029 56.826 55.803 -0.010 0.000 0.826 31 Q CB -0.306 28.426 28.738 -0.010 0.000 0.896 31 Q HN 0.547 nan 8.270 nan 0.000 0.449 32 A N 1.002 123.824 122.820 0.003 0.000 1.972 32 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 32 A C 2.088 179.685 177.584 0.022 0.000 1.169 32 A CA 0.807 52.850 52.037 0.010 0.000 0.635 32 A CB -0.695 18.312 19.000 0.011 0.000 0.810 32 A HN 0.435 nan 8.150 nan 0.000 0.446 33 L N -0.375 120.861 121.223 0.022 0.000 2.043 33 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 33 L C 2.091 179.000 176.870 0.064 0.000 1.075 33 L CA 1.740 56.600 54.840 0.034 0.000 0.752 33 L CB -0.570 41.506 42.059 0.028 0.000 0.891 33 L HN 0.344 nan 8.230 nan 0.000 0.432 34 D N -0.261 120.173 120.400 0.057 0.000 2.149 34 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 34 D C 2.222 178.616 176.300 0.155 0.000 0.990 34 D CA 0.977 55.034 54.000 0.094 0.000 0.839 34 D CB -0.071 40.700 40.800 -0.048 0.000 0.948 34 D HN 0.177 nan 8.370 nan 0.000 0.460 35 I N 0.958 121.574 120.570 0.076 0.000 2.087 35 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 35 I C 2.318 178.506 176.117 0.118 0.000 1.054 35 I CA 0.986 62.337 61.300 0.085 0.000 1.311 35 I CB -0.820 37.207 38.000 0.044 0.000 1.024 35 I HN 0.079 nan 8.210 nan 0.000 0.402 36 L N 0.499 121.772 121.223 0.084 0.000 1.990 36 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 36 L C 2.725 179.635 176.870 0.067 0.000 1.072 36 L CA 2.657 57.534 54.840 0.062 0.000 0.755 36 L CB -2.492 39.591 42.059 0.039 0.000 0.889 36 L HN 0.362 nan 8.230 nan 0.000 0.432 37 T N -2.601 112.013 114.554 0.100 0.000 2.849 37 T HA -0.224 4.126 4.350 -0.000 0.000 0.270 37 T C 0.928 175.577 174.700 -0.085 0.000 1.066 37 T CA 1.075 63.197 62.100 0.036 0.000 1.130 37 T CB -0.454 68.481 68.868 0.112 0.000 0.864 37 T HN 0.197 nan 8.240 nan 0.000 0.481 38 Y N 2.570 122.870 120.300 -0.000 0.000 2.631 38 Y HA 0.412 4.962 4.550 -0.000 0.000 0.361 38 Y C 0.263 176.163 175.900 0.001 0.000 0.941 38 Y CA -1.219 56.881 58.100 0.000 0.000 1.327 38 Y CB -0.081 38.379 38.460 0.000 0.000 1.299 38 Y HN 0.210 nan 8.280 nan 0.000 0.578 39 T N -2.786 111.810 114.554 0.070 0.000 3.578 39 T HA 0.273 4.623 4.350 -0.000 0.000 0.329 39 T C -0.881 173.826 174.700 0.013 0.000 0.913 39 T CA -1.088 61.041 62.100 0.048 0.000 1.029 39 T CB -0.109 68.791 68.868 0.052 0.000 1.045 39 T HN 0.210 nan 8.240 nan 0.000 0.460 40 N N 2.879 121.582 118.700 0.004 0.000 2.508 40 N HA 0.381 5.121 4.740 -0.000 0.000 0.253 40 N C -0.592 174.918 175.510 0.001 0.000 1.145 40 N CA -0.562 52.484 53.050 -0.007 0.000 0.973 40 N CB 0.416 38.895 38.487 -0.013 0.000 1.305 40 N HN 0.485 nan 8.380 nan 0.000 0.506 41 K N 2.099 122.501 120.400 0.002 0.000 2.767 41 K HA 0.034 4.354 4.320 -0.000 0.000 0.286 41 K C 0.096 176.701 176.600 0.007 0.000 1.177 41 K CA -0.442 55.849 56.287 0.006 0.000 1.078 41 K CB 1.219 33.726 32.500 0.011 0.000 1.358 41 K HN 0.252 nan 8.250 nan 0.000 0.531 42 K N 1.821 122.225 120.400 0.005 0.000 2.316 42 K HA -0.401 3.919 4.320 -0.000 0.000 0.197 42 K C 1.438 178.047 176.600 0.014 0.000 0.736 42 K CA 3.131 59.424 56.287 0.009 0.000 1.105 42 K CB -1.107 31.400 32.500 0.012 0.000 1.063 42 K HN 0.643 nan 8.250 nan 0.000 0.624 43 A N 0.286 123.118 122.820 0.020 0.000 2.054 43 A HA -0.168 4.152 4.320 -0.000 0.000 0.223 43 A C 2.380 179.978 177.584 0.023 0.000 1.169 43 A CA 3.362 55.415 52.037 0.028 0.000 0.655 43 A CB -1.342 17.673 19.000 0.026 0.000 0.812 43 A HN 0.861 nan 8.150 nan 0.000 0.462 44 A N 0.048 122.878 122.820 0.016 0.000 1.863 44 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 44 A C 2.410 179.999 177.584 0.008 0.000 1.233 44 A CA 3.403 55.447 52.037 0.013 0.000 0.655 44 A CB -1.662 17.343 19.000 0.008 0.000 0.839 44 A HN 1.371 nan 8.150 nan 0.000 0.454 45 V N -1.145 118.770 119.914 0.001 0.000 2.370 45 V HA -0.315 3.805 4.120 -0.000 0.000 0.252 45 V C 2.277 178.366 176.094 -0.008 0.000 1.068 45 V CA 2.249 64.544 62.300 -0.008 0.000 1.061 45 V CB -1.342 30.473 31.823 -0.014 0.000 0.656 45 V HN 0.510 nan 8.190 nan 0.000 0.455 46 L N 0.881 122.109 121.223 0.009 0.000 1.937 46 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 46 L C 2.867 179.747 176.870 0.017 0.000 1.077 46 L CA 2.342 57.196 54.840 0.023 0.000 0.758 46 L CB -1.277 40.836 42.059 0.090 0.000 0.888 46 L HN 0.465 nan 8.230 nan 0.000 0.433 47 V N -0.982 118.948 119.914 0.026 0.000 2.282 47 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 47 V C 2.623 178.717 176.094 -0.000 0.000 1.057 47 V CA 2.295 64.601 62.300 0.010 0.000 1.032 47 V CB -1.013 30.815 31.823 0.008 0.000 0.645 47 V HN 0.452 nan 8.190 nan 0.000 0.447 48 K N 1.621 122.022 120.400 0.002 0.000 2.089 48 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 48 K C 2.236 178.830 176.600 -0.009 0.000 1.048 48 K CA 2.596 58.883 56.287 0.001 0.000 0.926 48 K CB -0.593 31.908 32.500 0.002 0.000 0.714 48 K HN 0.643 nan 8.250 nan 0.000 0.448 49 K N -0.312 120.076 120.400 -0.020 0.000 2.021 49 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 49 K C 1.836 178.415 176.600 -0.035 0.000 1.047 49 K CA 1.185 57.452 56.287 -0.034 0.000 0.943 49 K CB -0.048 32.418 32.500 -0.057 0.000 0.725 49 K HN 0.031 nan 8.250 nan 0.000 0.439 50 V N 2.183 122.077 119.914 -0.033 0.000 2.546 50 V HA -0.264 3.856 4.120 -0.000 0.000 0.254 50 V C 2.243 178.322 176.094 -0.025 0.000 1.076 50 V CA 1.497 63.782 62.300 -0.025 0.000 1.087 50 V CB -0.541 31.280 31.823 -0.003 0.000 0.674 50 V HN 0.355 nan 8.190 nan 0.000 0.470 51 L N 1.281 122.492 121.223 -0.020 0.000 2.007 51 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 51 L C 2.522 179.384 176.870 -0.013 0.000 1.073 51 L CA 2.246 57.076 54.840 -0.016 0.000 0.744 51 L CB -0.778 41.276 42.059 -0.009 0.000 0.898 51 L HN 0.600 nan 8.230 nan 0.000 0.435 52 E N -1.733 118.460 120.200 -0.012 0.000 2.516 52 E HA -0.050 4.300 4.350 -0.000 0.000 0.199 52 E C 1.059 177.649 176.600 -0.017 0.000 1.069 52 E CA 0.780 57.174 56.400 -0.011 0.000 0.876 52 E CB -0.209 29.485 29.700 -0.009 0.000 0.843 52 E HN 0.390 nan 8.360 nan 0.000 0.530 53 S N -0.416 115.271 115.700 -0.022 0.000 2.578 53 S HA 0.380 4.850 4.470 -0.000 0.000 0.231 53 S C 1.043 175.630 174.600 -0.020 0.000 0.994 53 S CA 0.141 58.325 58.200 -0.027 0.000 0.956 53 S CB 1.042 64.219 63.200 -0.038 0.000 0.870 53 S HN 0.468 nan 8.310 nan 0.000 0.494 54 A N 0.728 123.539 122.820 -0.015 0.000 1.964 54 A HA 0.371 4.691 4.320 -0.000 0.000 0.198 54 A C 1.569 179.151 177.584 -0.002 0.000 1.599 54 A CA -0.059 51.971 52.037 -0.011 0.000 0.968 54 A CB -0.579 18.410 19.000 -0.019 0.000 1.029 54 A HN 0.328 nan 8.150 nan 0.000 0.508 55 I N 0.983 121.552 120.570 -0.003 0.000 2.248 55 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 55 I C 2.381 178.503 176.117 0.009 0.000 1.107 55 I CA 1.676 62.978 61.300 0.003 0.000 1.373 55 I CB -0.186 37.816 38.000 0.002 0.000 1.055 55 I HN 0.320 nan 8.210 nan 0.000 0.418 56 A N -0.206 122.618 122.820 0.007 0.000 1.872 56 A HA -0.218 4.102 4.320 -0.000 0.000 0.214 56 A C 2.202 179.806 177.584 0.032 0.000 1.187 56 A CA 1.902 53.948 52.037 0.015 0.000 0.614 56 A CB -1.145 17.854 19.000 -0.001 0.000 0.826 56 A HN 0.591 nan 8.150 nan 0.000 0.442 57 N N -0.026 118.688 118.700 0.024 0.000 2.184 57 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 57 N C 1.870 177.408 175.510 0.047 0.000 1.011 57 N CA 0.997 54.071 53.050 0.039 0.000 0.867 57 N CB -0.194 38.306 38.487 0.020 0.000 0.993 57 N HN 0.536 nan 8.380 nan 0.000 0.433 58 A N 1.421 124.260 122.820 0.030 0.000 1.858 58 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 58 A C 1.906 179.508 177.584 0.030 0.000 1.190 58 A CA 1.156 53.208 52.037 0.024 0.000 0.617 58 A CB -0.283 18.727 19.000 0.016 0.000 0.827 58 A HN 0.190 nan 8.150 nan 0.000 0.443 59 E N 0.331 120.555 120.200 0.040 0.000 1.949 59 E HA -0.158 4.192 4.350 -0.000 0.000 0.205 59 E C 0.865 177.505 176.600 0.067 0.000 0.957 59 E CA 0.587 57.015 56.400 0.047 0.000 0.886 59 E CB -1.184 28.549 29.700 0.056 0.000 0.824 59 E HN 0.670 nan 8.360 nan 0.000 0.555 60 H N 2.620 121.688 119.070 -0.003 0.000 3.412 60 H HA 0.029 4.585 4.556 -0.000 0.000 0.240 60 H C 0.174 175.500 175.328 -0.003 0.000 1.213 60 H CA 1.147 57.193 56.048 -0.003 0.000 1.497 60 H CB -0.925 28.834 29.762 -0.004 0.000 1.619 60 H HN 0.374 nan 8.280 nan 0.000 0.508 61 N N 2.121 120.767 118.700 -0.089 0.000 2.886 61 N HA -0.147 4.593 4.740 -0.000 0.000 0.387 61 N C -1.459 174.026 175.510 -0.042 0.000 0.783 61 N CA -0.115 52.912 53.050 -0.038 0.000 1.943 61 N CB -0.282 38.248 38.487 0.072 0.000 1.891 61 N HN 0.511 nan 8.380 nan 0.000 1.870 62 D N 1.291 121.687 120.400 -0.007 0.000 2.472 62 D HA 0.501 5.141 4.640 -0.000 0.000 0.234 62 D C 0.424 176.722 176.300 -0.002 0.000 1.088 62 D CA -0.038 53.957 54.000 -0.009 0.000 0.882 62 D CB 1.230 42.029 40.800 -0.001 0.000 1.037 62 D HN 0.818 nan 8.370 nan 0.000 0.520 63 G N 0.385 109.181 108.800 -0.008 0.000 2.353 63 G HA2 0.497 4.457 3.960 -0.000 0.000 0.615 63 G HA3 0.497 4.457 3.960 -0.000 0.000 0.615 63 G C -1.644 173.255 174.900 -0.001 0.000 1.280 63 G CA -0.346 44.753 45.100 -0.002 0.000 1.000 63 G HN 0.950 nan 8.290 nan 0.000 0.516 64 A N -0.789 122.033 122.820 0.002 0.000 2.564 64 A HA 0.933 5.253 4.320 -0.000 0.000 0.291 64 A C -0.265 177.322 177.584 0.006 0.000 1.102 64 A CA 1.287 53.326 52.037 0.004 0.000 0.660 64 A CB 1.068 20.068 19.000 -0.000 0.000 1.283 64 A HN 2.873 nan 8.150 nan 0.000 0.430 65 D N -1.939 118.465 120.400 0.007 0.000 10.944 65 D HA -0.146 4.494 4.640 -0.000 0.000 0.358 65 D C 0.648 176.953 176.300 0.007 0.000 3.120 65 D CA 1.308 55.311 54.000 0.006 0.000 2.629 65 D CB -0.078 40.724 40.800 0.004 0.000 1.169 65 D HN 1.570 nan 8.370 nan 0.000 0.937 66 I N -1.563 119.011 120.570 0.007 0.000 3.673 66 I HA 0.177 4.347 4.170 -0.000 0.000 0.281 66 I C 1.515 177.635 176.117 0.005 0.000 1.182 66 I CA 0.671 61.975 61.300 0.006 0.000 1.391 66 I CB -1.220 36.784 38.000 0.007 0.000 1.383 66 I HN 0.389 nan 8.210 nan 0.000 0.456 67 D N 2.995 123.397 120.400 0.004 0.000 2.190 67 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 67 D C 1.355 177.657 176.300 0.003 0.000 0.992 67 D CA 2.082 56.084 54.000 0.003 0.000 0.854 67 D CB -0.127 40.674 40.800 0.002 0.000 0.936 67 D HN 0.633 nan 8.370 nan 0.000 0.462 68 D N -0.127 120.275 120.400 0.003 0.000 2.349 68 D HA -0.065 4.575 4.640 -0.000 0.000 0.224 68 D C 0.798 177.101 176.300 0.004 0.000 1.029 68 D CA -0.066 53.936 54.000 0.003 0.000 0.879 68 D CB -0.031 40.771 40.800 0.003 0.000 0.906 68 D HN 0.092 nan 8.370 nan 0.000 0.528 69 L N 0.632 121.858 121.223 0.005 0.000 2.431 69 L HA 0.451 4.791 4.340 -0.000 0.000 0.260 69 L C 0.359 177.233 176.870 0.006 0.000 1.098 69 L CA -0.407 54.437 54.840 0.006 0.000 0.800 69 L CB 1.113 43.175 42.059 0.006 0.000 1.210 69 L HN 0.083 nan 8.230 nan 0.000 0.465 70 K N -0.872 119.532 120.400 0.007 0.000 2.589 70 K HA 0.343 4.663 4.320 -0.000 0.000 0.265 70 K C -1.288 175.318 176.600 0.010 0.000 0.935 70 K CA -0.808 55.484 56.287 0.008 0.000 0.850 70 K CB 1.480 33.985 32.500 0.009 0.000 1.372 70 K HN 0.182 nan 8.250 nan 0.000 0.420 71 V N 4.253 124.173 119.914 0.009 0.000 2.266 71 V HA -0.017 4.103 4.120 -0.000 0.000 0.240 71 V C 0.712 176.817 176.094 0.019 0.000 1.225 71 V CA 0.793 63.099 62.300 0.010 0.000 1.237 71 V CB -0.921 30.905 31.823 0.006 0.000 1.343 71 V HN 0.932 nan 8.190 nan 0.000 0.496 72 T N 4.486 119.054 114.554 0.023 0.000 2.635 72 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 72 T C 0.813 175.542 174.700 0.049 0.000 1.040 72 T CA 1.445 63.564 62.100 0.032 0.000 1.156 72 T CB -0.051 68.837 68.868 0.033 0.000 0.863 72 T HN 0.509 nan 8.240 nan 0.000 0.430 73 K N -0.143 120.294 120.400 0.062 0.000 2.508 73 K HA 0.742 5.062 4.320 -0.000 0.000 0.260 73 K C -1.216 175.432 176.600 0.080 0.000 0.949 73 K CA -0.890 55.462 56.287 0.109 0.000 0.834 73 K CB 2.731 35.338 32.500 0.179 0.000 1.365 73 K HN 0.249 nan 8.250 nan 0.000 0.437 74 I N 1.992 122.636 120.570 0.123 0.000 2.842 74 I HA 0.677 4.847 4.170 -0.000 0.000 0.297 74 I C -1.906 174.290 176.117 0.132 0.000 1.380 74 I CA -0.830 60.459 61.300 -0.018 0.000 1.018 74 I CB 1.465 39.453 38.000 -0.020 0.000 1.311 74 I HN 0.615 nan 8.210 nan 0.000 0.439 75 F N 5.436 125.396 119.950 0.016 0.000 2.746 75 F HA 0.629 5.156 4.527 -0.000 0.000 0.311 75 F C -1.819 173.992 175.800 0.019 0.000 1.135 75 F CA -1.014 56.995 58.000 0.015 0.000 0.954 75 F CB 0.501 39.509 39.000 0.012 0.000 1.276 75 F HN 0.262 nan 8.300 nan 0.000 0.440 76 V N -0.741 119.304 119.914 0.220 0.000 2.604 76 V HA 0.766 4.886 4.120 -0.000 0.000 0.305 76 V C -1.304 174.897 176.094 0.178 0.000 1.043 76 V CA -0.396 61.984 62.300 0.133 0.000 0.888 76 V CB 1.854 33.707 31.823 0.051 0.000 0.995 76 V HN 0.878 nan 8.190 nan 0.000 0.429 77 D N 2.365 122.858 120.400 0.155 0.000 2.340 77 D HA 0.331 4.971 4.640 -0.000 0.000 0.240 77 D C -0.592 175.694 176.300 -0.024 0.000 1.001 77 D CA -0.507 53.555 54.000 0.103 0.000 0.888 77 D CB 2.260 43.161 40.800 0.169 0.000 1.310 77 D HN 0.731 nan 8.370 nan 0.000 0.474 78 E N 0.642 120.820 120.200 -0.036 0.000 2.493 78 E HA 0.239 4.589 4.350 -0.000 0.000 0.255 78 E C 0.317 176.799 176.600 -0.197 0.000 0.999 78 E CA 0.160 56.508 56.400 -0.087 0.000 0.934 78 E CB 0.675 30.350 29.700 -0.042 0.000 0.940 78 E HN 0.377 nan 8.360 nan 0.000 0.473 79 G N 3.617 112.248 108.800 -0.281 0.000 2.437 79 G HA2 0.304 4.264 3.960 -0.000 0.000 0.319 79 G HA3 0.304 4.264 3.960 -0.000 0.000 0.319 79 G C -2.438 172.380 174.900 -0.136 0.000 1.158 79 G CA -1.613 43.239 45.100 -0.413 0.000 0.899 79 G HN 0.264 nan 8.290 nan 0.000 0.502 80 P HA 0.038 nan 4.420 nan 0.000 0.245 80 P C 0.418 177.711 177.300 -0.012 0.000 1.347 80 P CA -0.024 63.083 63.100 0.012 0.000 1.314 80 P CB -0.322 31.413 31.700 0.058 0.000 1.679 81 S N 3.381 119.068 115.700 -0.022 0.000 2.552 81 S HA 0.124 4.594 4.470 -0.000 0.000 0.289 81 S C 0.385 174.974 174.600 -0.018 0.000 1.304 81 S CA -0.463 57.725 58.200 -0.021 0.000 1.063 81 S CB 0.204 63.392 63.200 -0.020 0.000 0.848 81 S HN 0.246 nan 8.310 nan 0.000 0.499 82 M N 3.157 122.747 119.600 -0.018 0.000 2.180 82 M HA 0.305 4.784 4.480 -0.000 0.000 0.358 82 M C 0.361 176.654 176.300 -0.013 0.000 1.233 82 M CA -0.544 54.746 55.300 -0.018 0.000 1.114 82 M CB 0.808 33.397 32.600 -0.019 0.000 1.594 82 M HN 0.553 nan 8.290 nan 0.000 0.467 83 K N 2.559 122.952 120.400 -0.012 0.000 2.107 83 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 83 K C -0.396 176.199 176.600 -0.008 0.000 1.012 83 K CA -0.407 55.875 56.287 -0.009 0.000 0.920 83 K CB 1.313 33.808 32.500 -0.008 0.000 1.033 83 K HN 0.610 nan 8.250 nan 0.000 0.478 84 R N -0.572 119.924 120.500 -0.006 0.000 2.855 84 R HA 0.428 4.768 4.340 -0.000 0.000 0.274 84 R C -1.522 174.775 176.300 -0.004 0.000 0.997 84 R CA -0.548 55.548 56.100 -0.005 0.000 0.856 84 R CB 0.745 31.042 30.300 -0.005 0.000 1.378 84 R HN 0.483 nan 8.270 nan 0.000 0.462 85 I N 0.828 121.396 120.570 -0.004 0.000 2.646 85 I HA 0.561 4.731 4.170 -0.000 0.000 0.299 85 I C -0.716 175.399 176.117 -0.002 0.000 1.036 85 I CA -0.508 60.791 61.300 -0.003 0.000 1.074 85 I CB 2.086 40.085 38.000 -0.003 0.000 1.258 85 I HN 0.317 nan 8.210 nan 0.000 0.430 86 M N 5.487 125.085 119.600 -0.002 0.000 2.060 86 M HA 0.403 4.883 4.480 -0.000 0.000 0.275 86 M C -2.745 173.554 176.300 -0.002 0.000 0.919 86 M CA -1.919 53.380 55.300 -0.002 0.000 0.970 86 M CB 1.910 34.509 32.600 -0.002 0.000 1.670 86 M HN 0.147 nan 8.290 nan 0.000 0.440 87 P HA 0.176 nan 4.420 nan 0.000 0.262 87 P C -0.523 176.777 177.300 -0.001 0.000 1.199 87 P CA 0.199 63.298 63.100 -0.001 0.000 0.763 87 P CB 0.585 32.285 31.700 -0.001 0.000 0.790 88 R N 2.616 123.116 120.500 -0.001 0.000 3.006 88 R HA 0.799 5.139 4.340 -0.000 0.000 0.235 88 R C -0.304 175.995 176.300 -0.001 0.000 1.362 88 R CA -1.163 54.937 56.100 -0.001 0.000 1.067 88 R CB 0.344 30.644 30.300 -0.001 0.000 1.396 88 R HN 0.422 nan 8.270 nan 0.000 0.504 89 A N 0.916 123.735 122.820 -0.001 0.000 2.425 89 A HA 0.259 4.579 4.320 -0.000 0.000 0.242 89 A C -0.592 176.992 177.584 -0.001 0.000 1.077 89 A CA 0.119 52.156 52.037 -0.001 0.000 0.781 89 A CB -0.170 18.830 19.000 -0.000 0.000 1.020 89 A HN 0.687 nan 8.150 nan 0.000 0.494 90 K N 0.213 120.613 120.400 -0.001 0.000 3.071 90 K HA -0.177 4.143 4.320 -0.000 0.000 0.265 90 K C 0.671 177.271 176.600 -0.001 0.000 1.060 90 K CA 0.684 56.971 56.287 -0.001 0.000 0.767 90 K CB -2.434 30.066 32.500 -0.001 0.000 1.241 90 K HN 2.392 nan 8.250 nan 0.000 0.486 91 G N 0.682 109.481 108.800 -0.001 0.000 2.359 91 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.298 91 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.298 91 G C -0.324 174.576 174.900 -0.001 0.000 1.030 91 G CA 0.514 45.614 45.100 -0.001 0.000 1.149 91 G HN 0.403 nan 8.290 nan 0.000 0.512 92 R N -0.347 120.152 120.500 -0.001 0.000 2.670 92 R HA 0.756 5.096 4.340 -0.000 0.000 0.289 92 R C 0.202 176.501 176.300 -0.001 0.000 0.965 92 R CA -0.128 55.971 56.100 -0.001 0.000 0.899 92 R CB 1.985 32.285 30.300 -0.001 0.000 1.173 92 R HN 0.579 nan 8.270 nan 0.000 0.456 93 A N 1.724 124.543 122.820 -0.001 0.000 2.294 93 A HA 0.572 4.892 4.320 -0.000 0.000 0.330 93 A C -1.016 176.567 177.584 -0.001 0.000 1.133 93 A CA -0.577 51.459 52.037 -0.001 0.000 0.836 93 A CB 0.993 19.992 19.000 -0.002 0.000 1.190 93 A HN 0.592 nan 8.150 nan 0.000 0.492 94 D N -0.402 119.997 120.400 -0.002 0.000 2.896 94 D HA 0.381 5.021 4.640 -0.000 0.000 0.241 94 D C 0.882 177.181 176.300 -0.002 0.000 1.188 94 D CA -0.527 53.472 54.000 -0.002 0.000 0.879 94 D CB 2.015 42.814 40.800 -0.002 0.000 1.553 94 D HN 0.478 nan 8.370 nan 0.000 0.515 95 R N 2.656 123.155 120.500 -0.002 0.000 2.133 95 R HA -0.126 4.214 4.340 -0.000 0.000 0.245 95 R C 0.718 177.016 176.300 -0.003 0.000 1.137 95 R CA 1.150 57.248 56.100 -0.003 0.000 0.947 95 R CB -0.709 29.590 30.300 -0.003 0.000 0.865 95 R HN 0.773 nan 8.270 nan 0.000 0.437 96 I N 0.084 120.653 120.570 -0.003 0.000 6.340 96 I HA -0.284 3.886 4.170 -0.000 0.000 0.126 96 I C -1.516 174.598 176.117 -0.004 0.000 1.427 96 I CA 0.130 61.428 61.300 -0.003 0.000 2.506 96 I CB 0.015 38.013 38.000 -0.003 0.000 2.696 96 I HN 0.093 nan 8.210 nan 0.000 0.291 97 L N 9.194 130.414 121.223 -0.005 0.000 2.272 97 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 97 L C 0.224 177.090 176.870 -0.007 0.000 1.032 97 L CA 0.090 54.926 54.840 -0.007 0.000 0.810 97 L CB 1.421 43.476 42.059 -0.007 0.000 1.205 97 L HN 0.345 nan 8.230 nan 0.000 0.422 98 K N 5.513 125.908 120.400 -0.008 0.000 2.229 98 K HA 0.297 4.617 4.320 -0.000 0.000 0.247 98 K C -0.245 176.349 176.600 -0.010 0.000 1.117 98 K CA -0.445 55.837 56.287 -0.007 0.000 1.036 98 K CB 0.342 32.839 32.500 -0.005 0.000 1.654 98 K HN 0.517 nan 8.250 nan 0.000 0.405 99 R N 0.346 120.838 120.500 -0.012 0.000 2.707 99 R HA 0.237 4.577 4.340 -0.000 0.000 0.270 99 R C 0.514 176.800 176.300 -0.023 0.000 1.083 99 R CA -0.324 55.764 56.100 -0.020 0.000 1.182 99 R CB 0.052 30.338 30.300 -0.023 0.000 1.084 99 R HN 0.345 nan 8.270 nan 0.000 0.528 100 T N -2.265 112.264 114.554 -0.041 0.000 2.619 100 T HA 0.652 5.002 4.350 -0.000 0.000 0.244 100 T C -0.273 174.362 174.700 -0.107 0.000 0.893 100 T CA -0.422 61.647 62.100 -0.052 0.000 1.093 100 T CB 1.224 70.078 68.868 -0.022 0.000 1.567 100 T HN 0.839 nan 8.240 nan 0.000 0.549 101 S N -0.468 115.127 115.700 -0.174 0.000 2.608 101 S HA 0.357 4.827 4.470 -0.000 0.000 0.285 101 S C -2.003 172.463 174.600 -0.224 0.000 1.108 101 S CA -1.026 57.047 58.200 -0.213 0.000 0.858 101 S CB 0.566 63.710 63.200 -0.093 0.000 1.077 101 S HN 0.868 nan 8.310 nan 0.000 0.450 102 H N 1.932 120.939 119.070 -0.104 0.000 2.680 102 H HA 0.453 5.009 4.556 -0.000 0.000 0.260 102 H C -0.260 174.999 175.328 -0.114 0.000 1.328 102 H CA -0.837 55.122 56.048 -0.149 0.000 1.269 102 H CB -0.061 29.638 29.762 -0.105 0.000 1.446 102 H HN 0.552 nan 8.280 nan 0.000 0.527 103 I N 2.849 123.408 120.570 -0.019 0.000 2.581 103 I HA -0.006 4.164 4.170 -0.000 0.000 0.285 103 I C 0.349 176.390 176.117 -0.125 0.000 1.129 103 I CA 0.606 61.876 61.300 -0.050 0.000 1.397 103 I CB 0.303 38.306 38.000 0.006 0.000 1.399 103 I HN 0.275 nan 8.210 nan 0.000 0.537 104 T N 6.089 120.455 114.554 -0.314 0.000 2.792 104 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 104 T C -0.228 174.179 174.700 -0.488 0.000 0.990 104 T CA -0.522 61.289 62.100 -0.481 0.000 0.960 104 T CB 1.931 70.260 68.868 -0.898 0.000 0.939 104 T HN 0.189 nan 8.240 nan 0.000 0.439 105 V N 3.251 123.000 119.914 -0.275 0.000 2.604 105 V HA 0.616 4.736 4.120 -0.000 0.000 0.305 105 V C -0.536 175.485 176.094 -0.121 0.000 1.043 105 V CA -0.803 61.391 62.300 -0.177 0.000 0.888 105 V CB 2.149 33.915 31.823 -0.095 0.000 0.995 105 V HN 0.720 nan 8.190 nan 0.000 0.429 106 V N 4.741 124.611 119.914 -0.072 0.000 2.357 106 V HA 0.357 4.477 4.120 -0.000 0.000 0.281 106 V C -0.316 175.777 176.094 -0.002 0.000 1.015 106 V CA -0.578 61.711 62.300 -0.020 0.000 0.827 106 V CB 1.714 33.552 31.823 0.025 0.000 1.018 106 V HN 0.629 nan 8.190 nan 0.000 0.432 107 V N 4.963 124.875 119.914 -0.003 0.000 2.383 107 V HA 0.826 4.946 4.120 -0.000 0.000 0.275 107 V C 0.080 176.179 176.094 0.009 0.000 1.036 107 V CA 0.557 62.859 62.300 0.003 0.000 0.889 107 V CB 1.681 33.505 31.823 0.000 0.000 0.985 107 V HN 0.926 nan 8.190 nan 0.000 0.459 108 S N 3.432 119.139 115.700 0.011 0.000 2.661 108 S HA 0.472 4.942 4.470 -0.000 0.000 0.285 108 S C 0.320 174.926 174.600 0.010 0.000 1.138 108 S CA -0.080 58.128 58.200 0.012 0.000 0.855 108 S CB 1.938 65.148 63.200 0.016 0.000 1.136 108 S HN 0.857 nan 8.310 nan 0.000 0.484 109 D N 1.261 121.667 120.400 0.009 0.000 2.127 109 D HA 0.087 4.727 4.640 -0.000 0.000 0.206 109 D C 1.012 177.316 176.300 0.008 0.000 0.989 109 D CA 1.298 55.302 54.000 0.007 0.000 0.877 109 D CB 0.067 40.870 40.800 0.006 0.000 1.042 109 D HN 0.302 nan 8.370 nan 0.000 0.455 110 R N 0.000 120.505 120.500 0.008 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.008 0.000 0.921 110 R CB 0.000 30.304 30.300 0.006 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535