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 2jdj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETIIHKIRLF DVAQADAFEF WVQNVDYATC PDLPSVVRFD VHRASLQANA DATA SEQUENCE PYHYVEVIKI TDRAAFDADX ETSTFAGLVQ AFSRXAEVVE ELAGEQLGSG DATA SEQUENCE YAAG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.553 176.600 -0.079 0.000 1.382 2 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 2 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 3 T N 1.467 115.969 114.554 -0.086 0.000 2.881 3 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 3 T C -0.627 173.991 174.700 -0.136 0.000 1.000 3 T CA -0.475 61.562 62.100 -0.105 0.000 0.978 3 T CB 0.700 69.525 68.868 -0.071 0.000 0.997 3 T HN 0.256 nan 8.240 nan 0.000 0.443 4 I N 3.533 123.985 120.570 -0.197 0.000 2.433 4 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 4 I C -0.738 175.210 176.117 -0.282 0.000 1.001 4 I CA -0.860 60.285 61.300 -0.259 0.000 1.119 4 I CB 1.781 39.569 38.000 -0.355 0.000 1.289 4 I HN 0.448 nan 8.210 nan 0.000 0.438 5 I N 5.270 125.664 120.570 -0.293 0.000 2.498 5 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 5 I C -0.868 175.089 176.117 -0.266 0.000 1.032 5 I CA -0.457 60.716 61.300 -0.211 0.000 1.073 5 I CB 1.735 39.675 38.000 -0.099 0.000 1.251 5 I HN 0.562 nan 8.210 nan 0.000 0.426 6 H N 4.471 123.587 119.070 0.078 0.000 2.495 6 H HA 0.430 4.986 4.556 -0.000 0.000 0.348 6 H C -0.926 174.434 175.328 0.054 0.000 1.113 6 H CA -1.013 55.082 56.048 0.077 0.000 1.195 6 H CB 1.753 31.598 29.762 0.138 0.000 1.521 6 H HN 0.338 nan 8.280 nan 0.000 0.509 7 K N 2.827 123.284 120.400 0.094 0.000 2.234 7 K HA 0.386 4.706 4.320 -0.000 0.000 0.282 7 K C -0.628 176.069 176.600 0.162 0.000 1.039 7 K CA -0.204 56.051 56.287 -0.053 0.000 0.928 7 K CB 1.109 33.374 32.500 -0.392 0.000 1.039 7 K HN 0.391 nan 8.250 nan 0.000 0.470 8 I N 2.772 123.506 120.570 0.273 0.000 2.436 8 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 8 I C -0.245 176.002 176.117 0.217 0.000 1.010 8 I CA -0.701 60.773 61.300 0.290 0.000 1.098 8 I CB 1.760 40.010 38.000 0.417 0.000 1.266 8 I HN 0.410 nan 8.210 nan 0.000 0.434 9 R N 6.804 127.352 120.500 0.080 0.000 2.387 9 R HA 0.576 4.916 4.340 -0.000 0.000 0.314 9 R C -1.050 175.178 176.300 -0.120 0.000 0.958 9 R CA -0.715 55.440 56.100 0.092 0.000 0.846 9 R CB 1.156 31.477 30.300 0.035 0.000 1.147 9 R HN 0.605 nan 8.270 nan 0.000 0.447 10 L N 5.131 126.365 121.223 0.018 0.000 2.416 10 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 10 L C 0.826 177.547 176.870 -0.248 0.000 1.161 10 L CA -0.208 54.413 54.840 -0.365 0.000 0.845 10 L CB 0.372 42.177 42.059 -0.423 0.000 1.119 10 L HN 0.727 nan 8.230 nan 0.000 0.464 11 F N 0.291 120.171 119.950 -0.117 0.000 2.293 11 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 11 F C 0.937 176.692 175.800 -0.075 0.000 1.086 11 F CA 0.591 58.547 58.000 -0.074 0.000 1.375 11 F CB -0.238 38.710 39.000 -0.087 0.000 1.045 11 F HN 0.498 nan 8.300 nan 0.000 0.516 12 D N -1.044 119.375 120.400 0.032 0.000 2.613 12 D HA 0.201 4.841 4.640 -0.000 0.000 0.230 12 D C 0.610 176.846 176.300 -0.107 0.000 1.365 12 D CA -0.263 53.726 54.000 -0.018 0.000 0.976 12 D CB 1.328 42.139 40.800 0.019 0.000 1.415 12 D HN -0.082 nan 8.370 nan 0.000 0.589 13 V N 2.366 122.182 119.914 -0.163 0.000 2.913 13 V HA 0.033 4.152 4.120 -0.000 0.000 0.260 13 V C 2.136 178.178 176.094 -0.087 0.000 1.098 13 V CA 1.579 63.753 62.300 -0.210 0.000 1.121 13 V CB -1.012 30.666 31.823 -0.242 0.000 0.714 13 V HN 0.542 nan 8.190 nan 0.000 0.487 14 A N -0.135 122.655 122.820 -0.050 0.000 2.032 14 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 14 A C 2.180 179.762 177.584 -0.003 0.000 1.165 14 A CA 2.047 54.072 52.037 -0.019 0.000 0.645 14 A CB -0.624 18.369 19.000 -0.013 0.000 0.807 14 A HN 0.666 nan 8.150 nan 0.000 0.453 15 Q N -1.014 118.780 119.800 -0.009 0.000 2.415 15 Q HA 0.244 4.584 4.340 -0.000 0.000 0.206 15 Q C 2.002 178.042 176.000 0.067 0.000 0.946 15 Q CA 0.264 56.078 55.803 0.018 0.000 0.951 15 Q CB -0.178 28.562 28.738 0.003 0.000 1.026 15 Q HN 0.719 nan 8.270 nan 0.000 0.510 16 A N 2.065 124.928 122.820 0.073 0.000 1.917 16 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 16 A C 1.817 179.533 177.584 0.220 0.000 1.182 16 A CA 2.008 54.152 52.037 0.178 0.000 0.633 16 A CB -0.435 18.670 19.000 0.175 0.000 0.819 16 A HN 0.602 nan 8.150 nan 0.000 0.448 17 D N 0.257 120.746 120.400 0.148 0.000 2.144 17 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 17 D C 1.908 178.307 176.300 0.165 0.000 0.978 17 D CA 1.536 55.623 54.000 0.145 0.000 0.833 17 D CB -0.715 40.142 40.800 0.094 0.000 0.961 17 D HN 0.377 nan 8.370 nan 0.000 0.470 18 A N 0.405 123.307 122.820 0.137 0.000 1.877 18 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 18 A C 2.175 179.888 177.584 0.215 0.000 1.186 18 A CA 1.429 53.556 52.037 0.150 0.000 0.620 18 A CB -1.309 17.741 19.000 0.084 0.000 0.822 18 A HN 0.290 nan 8.150 nan 0.000 0.443 19 F N 1.073 121.050 119.950 0.045 0.000 2.046 19 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 19 F C 2.264 178.115 175.800 0.086 0.000 1.123 19 F CA 2.391 60.400 58.000 0.014 0.000 1.199 19 F CB -0.408 38.504 39.000 -0.146 0.000 0.972 19 F HN 0.372 nan 8.300 nan 0.000 0.474 20 E N -0.783 119.437 120.200 0.033 0.000 2.153 20 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 20 E C 2.138 178.679 176.600 -0.099 0.000 0.988 20 E CA 1.359 57.702 56.400 -0.095 0.000 0.811 20 E CB -0.527 29.234 29.700 0.101 0.000 0.746 20 E HN 0.542 nan 8.360 nan 0.000 0.466 21 F N 0.157 120.069 119.950 -0.063 0.000 2.146 21 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 21 F C 2.087 177.832 175.800 -0.091 0.000 1.096 21 F CA 1.373 59.338 58.000 -0.058 0.000 1.275 21 F CB -0.203 38.797 39.000 0.000 0.000 1.008 21 F HN 0.068 nan 8.300 nan 0.000 0.480 22 W N 0.638 121.873 121.300 -0.108 0.000 2.355 22 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 22 W C 2.088 178.366 176.519 -0.401 0.000 1.206 22 W CA 2.572 59.798 57.345 -0.198 0.000 1.284 22 W CB -0.794 28.582 29.460 -0.140 0.000 1.145 22 W HN -0.139 nan 8.180 nan 0.000 0.502 23 V N 1.100 120.674 119.914 -0.567 0.000 2.233 23 V HA -0.395 3.725 4.120 -0.000 0.000 0.247 23 V C 2.359 177.793 176.094 -1.100 0.000 1.050 23 V CA 2.606 64.344 62.300 -0.938 0.000 1.010 23 V CB -1.192 30.127 31.823 -0.842 0.000 0.637 23 V HN 0.304 nan 8.190 nan 0.000 0.444 24 Q N -0.444 118.822 119.800 -0.890 0.000 2.167 24 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 24 Q C 1.686 177.364 176.000 -0.536 0.000 0.970 24 Q CA 1.266 56.617 55.803 -0.753 0.000 0.855 24 Q CB -0.069 28.406 28.738 -0.439 0.000 0.911 24 Q HN 0.675 nan 8.270 nan 0.000 0.438 25 N N -1.182 117.114 118.700 -0.672 0.000 2.197 25 N HA 0.055 4.795 4.740 -0.000 0.000 0.201 25 N C 0.927 176.185 175.510 -0.420 0.000 1.148 25 N CA 0.354 53.070 53.050 -0.556 0.000 0.883 25 N CB 1.500 39.454 38.487 -0.888 0.000 1.012 25 N HN 0.024 nan 8.380 nan 0.000 0.507 26 V N -0.182 119.395 119.914 -0.563 0.000 3.029 26 V HA 0.032 4.151 4.120 -0.000 0.000 0.230 26 V C 1.638 177.349 176.094 -0.638 0.000 1.254 26 V CA 0.477 62.458 62.300 -0.532 0.000 1.276 26 V CB 0.073 31.559 31.823 -0.561 0.000 1.080 26 V HN -0.057 nan 8.190 nan 0.000 0.495 27 D N -0.073 119.690 120.400 -1.061 0.000 2.084 27 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 27 D C 2.080 178.215 176.300 -0.275 0.000 0.990 27 D CA 1.796 55.286 54.000 -0.851 0.000 0.826 27 D CB -0.152 39.940 40.800 -1.179 0.000 0.971 27 D HN 0.370 nan 8.370 nan 0.000 0.453 28 Y N 0.812 120.962 120.300 -0.250 0.000 2.224 28 Y HA 0.022 4.572 4.550 -0.000 0.000 0.289 28 Y C 2.454 178.280 175.900 -0.123 0.000 1.146 28 Y CA 0.735 58.787 58.100 -0.080 0.000 1.182 28 Y CB -1.245 37.160 38.460 -0.093 0.000 0.983 28 Y HN 0.007 nan 8.280 nan 0.000 0.524 29 A N -1.025 121.780 122.820 -0.025 0.000 2.121 29 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 29 A C 2.103 179.652 177.584 -0.058 0.000 1.154 29 A CA 1.835 53.840 52.037 -0.053 0.000 0.679 29 A CB -0.803 18.136 19.000 -0.102 0.000 0.795 29 A HN 0.395 nan 8.150 nan 0.000 0.458 30 T N -1.722 112.781 114.554 -0.085 0.000 3.065 30 T HA -0.029 4.321 4.350 -0.000 0.000 0.252 30 T C 1.619 176.293 174.700 -0.044 0.000 1.099 30 T CA 0.726 62.784 62.100 -0.070 0.000 1.063 30 T CB -0.445 68.364 68.868 -0.099 0.000 0.948 30 T HN 0.545 nan 8.240 nan 0.000 0.506 31 C N 2.169 121.446 119.300 -0.038 0.000 2.411 31 C HA -0.016 4.444 4.460 -0.000 0.000 0.279 31 C C -0.117 174.872 174.990 -0.002 0.000 1.288 31 C CA 0.389 59.394 59.018 -0.021 0.000 1.764 31 C CB -1.382 26.361 27.740 0.006 0.000 1.974 31 C HN 0.460 nan 8.230 nan 0.000 0.498 32 P HA -0.071 nan 4.420 nan 0.000 0.221 32 P C 0.622 177.922 177.300 0.000 0.000 1.145 32 P CA 1.465 64.562 63.100 -0.003 0.000 0.795 32 P CB -0.201 31.494 31.700 -0.008 0.000 0.775 33 D N -1.336 119.064 120.400 0.000 0.000 2.339 33 D HA 0.092 4.732 4.640 -0.000 0.000 0.217 33 D C 0.375 176.683 176.300 0.013 0.000 1.050 33 D CA 0.405 54.408 54.000 0.005 0.000 0.856 33 D CB 0.002 40.804 40.800 0.004 0.000 0.922 33 D HN 0.230 nan 8.370 nan 0.000 0.518 34 L N 1.329 122.564 121.223 0.021 0.000 2.313 34 L HA 0.275 4.615 4.340 -0.000 0.000 0.273 34 L C -1.607 175.285 176.870 0.037 0.000 1.028 34 L CA -1.634 53.227 54.840 0.035 0.000 0.871 34 L CB 1.996 44.096 42.059 0.069 0.000 1.242 34 L HN -0.304 nan 8.230 nan 0.000 0.434 35 P HA -0.169 nan 4.420 nan 0.000 0.218 35 P C 1.553 178.874 177.300 0.035 0.000 1.148 35 P CA 1.072 64.184 63.100 0.021 0.000 0.822 35 P CB 0.261 31.966 31.700 0.009 0.000 0.784 36 S N -1.754 113.982 115.700 0.060 0.000 2.481 36 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 36 S C 0.866 175.517 174.600 0.086 0.000 0.996 36 S CA 0.142 58.394 58.200 0.087 0.000 0.942 36 S CB -1.174 62.117 63.200 0.152 0.000 0.768 36 S HN -0.103 nan 8.310 nan 0.000 0.520 37 V N 2.873 122.840 119.914 0.089 0.000 2.405 37 V HA 0.189 4.309 4.120 -0.000 0.000 0.264 37 V C 1.192 177.306 176.094 0.033 0.000 1.048 37 V CA -0.247 62.089 62.300 0.060 0.000 0.966 37 V CB 0.994 32.858 31.823 0.068 0.000 1.015 37 V HN 0.288 nan 8.190 nan 0.000 0.477 38 V N 5.103 125.027 119.914 0.017 0.000 2.685 38 V HA 0.194 4.314 4.120 -0.000 0.000 0.244 38 V C 0.913 177.012 176.094 0.009 0.000 1.054 38 V CA 1.090 63.394 62.300 0.006 0.000 1.076 38 V CB -0.215 31.604 31.823 -0.007 0.000 0.725 38 V HN 0.818 nan 8.190 nan 0.000 0.467 39 R N -0.993 119.523 120.500 0.026 0.000 2.626 39 R HA 0.544 4.884 4.340 -0.000 0.000 0.274 39 R C -1.934 174.444 176.300 0.131 0.000 1.031 39 R CA -0.453 55.668 56.100 0.034 0.000 0.898 39 R CB 2.700 32.999 30.300 -0.001 0.000 1.222 39 R HN 0.147 nan 8.270 nan 0.000 0.455 40 F N 1.899 121.800 119.950 -0.083 0.000 2.588 40 F HA 0.392 4.919 4.527 -0.000 0.000 0.314 40 F C -1.858 173.877 175.800 -0.109 0.000 1.134 40 F CA -0.682 57.290 58.000 -0.047 0.000 0.961 40 F CB 1.792 40.793 39.000 0.002 0.000 1.239 40 F HN 0.674 nan 8.300 nan 0.000 0.448 41 D N 3.576 123.506 120.400 -0.783 0.000 2.654 41 D HA 0.616 5.256 4.640 -0.000 0.000 0.231 41 D C -1.905 173.980 176.300 -0.691 0.000 1.239 41 D CA -0.679 52.919 54.000 -0.670 0.000 0.790 41 D CB 2.221 42.815 40.800 -0.344 0.000 1.480 41 D HN 0.335 nan 8.370 nan 0.000 0.442 42 V N 0.642 120.213 119.914 -0.572 0.000 2.769 42 V HA 0.580 4.700 4.120 -0.000 0.000 0.312 42 V C -0.778 174.980 176.094 -0.559 0.000 1.061 42 V CA -0.579 61.501 62.300 -0.366 0.000 0.931 42 V CB 1.913 33.672 31.823 -0.107 0.000 1.010 42 V HN 0.662 nan 8.190 nan 0.000 0.433 43 H N 2.817 122.043 119.070 0.260 0.000 2.759 43 H HA 0.410 4.966 4.556 -0.000 0.000 0.354 43 H C -0.683 174.844 175.328 0.333 0.000 1.074 43 H CA -0.739 55.457 56.048 0.246 0.000 1.226 43 H CB 2.263 32.113 29.762 0.146 0.000 1.648 43 H HN 0.522 nan 8.280 nan 0.000 0.529 44 R N 1.802 122.504 120.500 0.337 0.000 2.210 44 R HA 0.385 4.725 4.340 -0.000 0.000 0.338 44 R C 0.328 176.615 176.300 -0.020 0.000 1.062 44 R CA -0.001 56.131 56.100 0.053 0.000 0.902 44 R CB 0.400 30.756 30.300 0.095 0.000 1.050 44 R HN 0.783 nan 8.270 nan 0.000 0.461 45 A N 2.903 125.657 122.820 -0.110 0.000 1.956 45 A HA 0.104 4.424 4.320 -0.000 0.000 0.212 45 A C 0.443 177.925 177.584 -0.170 0.000 1.188 45 A CA 0.672 52.668 52.037 -0.068 0.000 0.675 45 A CB 0.379 19.392 19.000 0.022 0.000 0.845 45 A HN 0.593 nan 8.150 nan 0.000 0.455 46 S N -1.981 113.573 115.700 -0.243 0.000 2.578 46 S HA 0.504 4.974 4.470 -0.000 0.000 0.285 46 S C -1.072 173.471 174.600 -0.094 0.000 1.126 46 S CA -0.565 57.523 58.200 -0.188 0.000 0.878 46 S CB 0.585 63.615 63.200 -0.284 0.000 1.091 46 S HN 0.250 nan 8.310 nan 0.000 0.450 47 L N 3.103 124.305 121.223 -0.035 0.000 3.168 47 L HA 0.351 4.690 4.340 -0.000 0.000 0.277 47 L C 0.354 177.239 176.870 0.026 0.000 1.245 47 L CA -0.180 54.662 54.840 0.004 0.000 1.035 47 L CB 0.619 42.649 42.059 -0.049 0.000 1.399 47 L HN 0.639 nan 8.230 nan 0.000 0.580 48 Q N 0.227 120.051 119.800 0.040 0.000 2.300 48 Q HA 0.107 4.447 4.340 -0.000 0.000 0.280 48 Q C 1.386 177.452 176.000 0.110 0.000 1.033 48 Q CA 0.342 56.164 55.803 0.031 0.000 0.903 48 Q CB 1.709 30.437 28.738 -0.017 0.000 1.195 48 Q HN 0.411 nan 8.270 nan 0.000 0.386 49 A N 4.100 126.955 122.820 0.060 0.000 1.892 49 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 49 A C 1.030 178.691 177.584 0.128 0.000 1.188 49 A CA 2.080 54.159 52.037 0.070 0.000 0.631 49 A CB -0.329 18.686 19.000 0.025 0.000 0.822 49 A HN 0.889 nan 8.150 nan 0.000 0.447 50 N N -0.132 118.609 118.700 0.068 0.000 2.276 50 N HA 0.433 5.173 4.740 -0.000 0.000 0.212 50 N C 0.096 175.598 175.510 -0.014 0.000 1.127 50 N CA 0.138 53.212 53.050 0.040 0.000 0.834 50 N CB 0.277 38.775 38.487 0.018 0.000 1.014 50 N HN 0.509 nan 8.380 nan 0.000 0.491 51 A N 2.015 124.801 122.820 -0.058 0.000 2.540 51 A HA 0.099 4.419 4.320 -0.000 0.000 0.239 51 A C -0.830 176.581 177.584 -0.289 0.000 1.061 51 A CA -0.936 50.949 52.037 -0.253 0.000 0.758 51 A CB 0.264 18.994 19.000 -0.451 0.000 0.991 51 A HN 0.119 nan 8.150 nan 0.000 0.502 52 P HA -0.063 nan 4.420 nan 0.000 0.222 52 P C -0.290 177.005 177.300 -0.007 0.000 1.147 52 P CA 1.652 64.720 63.100 -0.054 0.000 0.790 52 P CB -0.242 31.491 31.700 0.055 0.000 0.780 53 Y N -5.068 115.041 120.300 -0.318 0.000 2.592 53 Y HA 0.498 5.048 4.550 -0.000 0.000 0.334 53 Y C 0.750 176.332 175.900 -0.530 0.000 1.136 53 Y CA -1.053 56.845 58.100 -0.337 0.000 1.042 53 Y CB 0.073 38.472 38.460 -0.103 0.000 1.325 53 Y HN -0.261 nan 8.280 nan 0.000 0.457 54 H N 0.710 119.772 119.070 -0.013 0.000 2.681 54 H HA 0.272 4.828 4.556 -0.000 0.000 0.268 54 H C -0.942 174.140 175.328 -0.409 0.000 0.967 54 H CA 0.448 56.325 56.048 -0.285 0.000 1.233 54 H CB 0.901 30.487 29.762 -0.293 0.000 1.445 54 H HN 0.647 nan 8.280 nan 0.000 0.494 55 Y N -0.014 120.456 120.300 0.282 0.000 2.576 55 Y HA 0.464 5.014 4.550 -0.000 0.000 0.346 55 Y C -0.396 175.716 175.900 0.354 0.000 1.018 55 Y CA -1.039 57.245 58.100 0.307 0.000 1.050 55 Y CB 2.349 40.987 38.460 0.296 0.000 1.280 55 Y HN -0.333 nan 8.280 nan 0.000 0.474 56 V N 1.676 121.885 119.914 0.491 0.000 2.588 56 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 56 V C -0.819 175.506 176.094 0.386 0.000 1.042 56 V CA -1.029 61.484 62.300 0.355 0.000 0.877 56 V CB 1.739 33.711 31.823 0.249 0.000 0.996 56 V HN 0.784 nan 8.190 nan 0.000 0.425 57 E N 3.810 124.201 120.200 0.319 0.000 2.212 57 E HA 0.767 5.116 4.350 -0.000 0.000 0.268 57 E C -1.729 174.967 176.600 0.160 0.000 0.902 57 E CA -0.807 55.736 56.400 0.238 0.000 0.779 57 E CB 2.459 32.365 29.700 0.343 0.000 1.172 57 E HN 0.317 nan 8.360 nan 0.000 0.409 58 V N 4.305 124.274 119.914 0.091 0.000 2.378 58 V HA 0.356 4.476 4.120 -0.000 0.000 0.288 58 V C -0.334 175.812 176.094 0.086 0.000 1.016 58 V CA -0.624 61.711 62.300 0.057 0.000 0.840 58 V CB 0.802 32.664 31.823 0.065 0.000 0.994 58 V HN 0.636 nan 8.190 nan 0.000 0.431 59 I N 4.501 125.111 120.570 0.067 0.000 2.382 59 I HA 0.476 4.646 4.170 -0.000 0.000 0.286 59 I C -0.031 176.048 176.117 -0.063 0.000 1.002 59 I CA -0.508 60.843 61.300 0.086 0.000 1.135 59 I CB 1.495 39.463 38.000 -0.055 0.000 1.288 59 I HN 0.490 nan 8.210 nan 0.000 0.448 60 K N 8.306 128.692 120.400 -0.022 0.000 2.234 60 K HA 0.661 4.981 4.320 -0.000 0.000 0.277 60 K C -0.821 175.737 176.600 -0.070 0.000 1.038 60 K CA -0.459 55.796 56.287 -0.053 0.000 0.888 60 K CB 1.049 33.534 32.500 -0.025 0.000 1.091 60 K HN 0.720 nan 8.250 nan 0.000 0.467 61 I N 0.736 121.248 120.570 -0.098 0.000 2.892 61 I HA 0.364 4.534 4.170 -0.000 0.000 0.306 61 I C 1.135 177.232 176.117 -0.034 0.000 1.078 61 I CA -0.935 60.319 61.300 -0.076 0.000 1.032 61 I CB 2.017 39.932 38.000 -0.141 0.000 1.229 61 I HN 0.663 nan 8.210 nan 0.000 0.435 62 T N 0.458 115.009 114.554 -0.004 0.000 2.674 62 T HA -0.058 4.292 4.350 -0.000 0.000 0.265 62 T C 0.222 174.923 174.700 0.001 0.000 1.039 62 T CA 1.650 63.751 62.100 0.001 0.000 1.150 62 T CB -0.762 68.112 68.868 0.011 0.000 0.864 62 T HN 0.939 nan 8.240 nan 0.000 0.427 63 D N -1.758 118.650 120.400 0.014 0.000 2.623 63 D HA 0.508 5.148 4.640 -0.000 0.000 0.241 63 D C 0.395 176.721 176.300 0.044 0.000 1.241 63 D CA -1.030 52.979 54.000 0.016 0.000 0.788 63 D CB 1.123 41.931 40.800 0.013 0.000 1.413 63 D HN -0.149 nan 8.370 nan 0.000 0.429 64 R N 1.065 121.590 120.500 0.041 0.000 2.127 64 R HA 0.006 4.346 4.340 -0.000 0.000 0.238 64 R C 1.879 178.232 176.300 0.088 0.000 1.134 64 R CA 2.199 58.348 56.100 0.082 0.000 0.975 64 R CB -1.036 29.296 30.300 0.054 0.000 0.865 64 R HN 0.600 nan 8.270 nan 0.000 0.447 65 A N 0.033 122.880 122.820 0.045 0.000 1.883 65 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 65 A C 2.370 179.964 177.584 0.017 0.000 1.186 65 A CA 1.938 53.988 52.037 0.022 0.000 0.624 65 A CB -1.142 17.864 19.000 0.011 0.000 0.822 65 A HN 0.449 nan 8.150 nan 0.000 0.444 66 A N -1.372 121.469 122.820 0.035 0.000 1.902 66 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 66 A C 2.060 179.669 177.584 0.042 0.000 1.181 66 A CA 1.675 53.730 52.037 0.030 0.000 0.623 66 A CB -0.744 18.280 19.000 0.040 0.000 0.818 66 A HN 0.646 nan 8.150 nan 0.000 0.443 67 F N 1.392 121.297 119.950 -0.075 0.000 2.134 67 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 67 F C 1.709 177.407 175.800 -0.170 0.000 1.097 67 F CA 2.030 59.962 58.000 -0.114 0.000 1.264 67 F CB -0.374 38.571 39.000 -0.093 0.000 1.001 67 F HN 0.255 nan 8.300 nan 0.000 0.479 68 D N 0.305 120.608 120.400 -0.162 0.000 2.123 68 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 68 D C 2.386 178.514 176.300 -0.287 0.000 0.992 68 D CA 1.544 55.389 54.000 -0.257 0.000 0.833 68 D CB -0.702 40.041 40.800 -0.094 0.000 0.954 68 D HN 0.366 nan 8.370 nan 0.000 0.455 69 A N 0.852 123.558 122.820 -0.191 0.000 1.877 69 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 69 A C 1.165 178.618 177.584 -0.218 0.000 1.186 69 A CA 1.051 52.992 52.037 -0.159 0.000 0.620 69 A CB -0.390 18.556 19.000 -0.090 0.000 0.822 69 A HN 0.095 nan 8.150 nan 0.000 0.443 73 T N -0.178 114.353 114.554 -0.038 0.000 2.868 73 T HA 0.227 4.577 4.350 -0.000 0.000 0.292 73 T C 1.475 176.209 174.700 0.056 0.000 1.028 73 T CA 0.332 62.437 62.100 0.007 0.000 1.059 73 T CB 1.541 70.412 68.868 0.005 0.000 0.991 73 T HN -0.026 nan 8.240 nan 0.000 0.531 74 S N 0.393 116.118 115.700 0.043 0.000 2.489 74 S HA -0.068 4.401 4.470 -0.000 0.000 0.228 74 S C 1.848 176.481 174.600 0.056 0.000 0.995 74 S CA 0.710 58.938 58.200 0.048 0.000 0.934 74 S CB -1.159 62.059 63.200 0.030 0.000 0.771 74 S HN 0.800 nan 8.310 nan 0.000 0.522 75 T N 1.837 116.427 114.554 0.059 0.000 2.684 75 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 75 T C 1.227 175.976 174.700 0.081 0.000 1.036 75 T CA 1.591 63.726 62.100 0.058 0.000 1.148 75 T CB -0.587 68.312 68.868 0.052 0.000 0.863 75 T HN 0.478 nan 8.240 nan 0.000 0.436 76 F N 1.892 121.818 119.950 -0.039 0.000 2.146 76 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 76 F C 2.485 178.280 175.800 -0.009 0.000 1.096 76 F CA 0.811 58.783 58.000 -0.047 0.000 1.275 76 F CB -0.576 38.356 39.000 -0.113 0.000 1.008 76 F HN 0.135 nan 8.300 nan 0.000 0.480 77 A N 0.071 122.957 122.820 0.110 0.000 1.978 77 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 77 A C 2.452 180.029 177.584 -0.011 0.000 1.170 77 A CA 1.706 53.771 52.037 0.046 0.000 0.636 77 A CB -1.758 17.284 19.000 0.069 0.000 0.810 77 A HN 0.492 nan 8.150 nan 0.000 0.448 78 G N -0.369 108.431 108.800 0.001 0.000 2.408 78 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 78 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 78 G C 1.533 176.463 174.900 0.049 0.000 1.150 78 G CA 0.899 46.015 45.100 0.026 0.000 0.776 78 G HN 0.437 nan 8.290 nan 0.000 0.542 79 L N 0.261 121.475 121.223 -0.015 0.000 2.005 79 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 79 L C 2.996 179.887 176.870 0.035 0.000 1.072 79 L CA 0.609 55.500 54.840 0.085 0.000 0.744 79 L CB -0.758 41.209 42.059 -0.153 0.000 0.895 79 L HN 0.059 nan 8.230 nan 0.000 0.433 80 V N -0.128 119.648 119.914 -0.231 0.000 2.324 80 V HA -0.390 3.730 4.120 -0.000 0.000 0.250 80 V C 2.527 178.633 176.094 0.020 0.000 1.060 80 V CA 2.212 64.439 62.300 -0.122 0.000 1.042 80 V CB -0.627 31.109 31.823 -0.145 0.000 0.650 80 V HN 0.525 nan 8.190 nan 0.000 0.450 81 Q N -0.349 119.452 119.800 0.003 0.000 2.061 81 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 81 Q C 2.230 178.212 176.000 -0.030 0.000 0.984 81 Q CA 2.232 58.040 55.803 0.008 0.000 0.846 81 Q CB -0.342 28.404 28.738 0.012 0.000 0.902 81 Q HN 0.658 nan 8.270 nan 0.000 0.421 82 A N -0.043 122.737 122.820 -0.066 0.000 1.873 82 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 82 A C 1.896 179.206 177.584 -0.457 0.000 1.186 82 A CA 1.223 53.111 52.037 -0.249 0.000 0.616 82 A CB -1.065 17.780 19.000 -0.259 0.000 0.823 82 A HN 0.621 nan 8.150 nan 0.000 0.442 83 F N 1.477 121.039 119.950 -0.648 0.000 2.091 83 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 83 F C 2.404 178.050 175.800 -0.257 0.000 1.103 83 F CA 2.121 59.763 58.000 -0.596 0.000 1.228 83 F CB -0.313 38.498 39.000 -0.314 0.000 0.984 83 F HN 0.182 nan 8.300 nan 0.000 0.477 84 S N 0.493 116.194 115.700 0.002 0.000 2.507 84 S HA -0.041 4.428 4.470 -0.000 0.000 0.235 84 S C 0.975 175.619 174.600 0.074 0.000 0.988 84 S CA 0.057 58.292 58.200 0.057 0.000 0.944 84 S CB -0.340 62.946 63.200 0.142 0.000 0.762 84 S HN 0.153 nan 8.310 nan 0.000 0.526 88 E N 0.217 120.015 120.200 -0.669 0.000 2.356 88 E HA 0.659 5.008 4.350 -0.000 0.000 0.275 88 E C -1.321 175.359 176.600 0.133 0.000 0.904 88 E CA -1.023 55.325 56.400 -0.088 0.000 0.757 88 E CB 1.995 31.690 29.700 -0.008 0.000 1.232 88 E HN 0.471 nan 8.360 nan 0.000 0.442 89 V N 2.512 122.567 119.914 0.234 0.000 2.530 89 V HA 0.063 4.183 4.120 -0.000 0.000 0.282 89 V C 0.969 177.128 176.094 0.109 0.000 1.048 89 V CA 0.085 62.471 62.300 0.145 0.000 0.997 89 V CB 1.126 32.927 31.823 -0.036 0.000 0.987 89 V HN 0.730 nan 8.190 nan 0.000 0.477 90 V N 1.295 121.271 119.914 0.103 0.000 3.645 90 V HA 0.496 4.616 4.120 -0.000 0.000 0.275 90 V C 0.336 176.468 176.094 0.063 0.000 1.356 90 V CA 0.355 62.704 62.300 0.082 0.000 1.051 90 V CB 0.076 31.948 31.823 0.082 0.000 0.828 90 V HN 0.857 nan 8.190 nan 0.000 0.441 91 E N 0.222 120.463 120.200 0.069 0.000 2.363 91 E HA 0.421 4.771 4.350 -0.000 0.000 0.281 91 E C -1.576 175.101 176.600 0.128 0.000 0.953 91 E CA -0.491 55.944 56.400 0.058 0.000 0.778 91 E CB 2.436 32.128 29.700 -0.013 0.000 1.220 91 E HN 0.451 nan 8.360 nan 0.000 0.431 92 E N 3.963 124.242 120.200 0.131 0.000 2.210 92 E HA 0.442 4.792 4.350 -0.000 0.000 0.266 92 E C -1.550 175.072 176.600 0.036 0.000 0.883 92 E CA -0.725 55.767 56.400 0.154 0.000 0.761 92 E CB 1.024 30.858 29.700 0.225 0.000 1.156 92 E HN 0.284 nan 8.360 nan 0.000 0.412 93 L N 2.783 123.990 121.223 -0.026 0.000 2.346 93 L HA 0.823 5.163 4.340 -0.000 0.000 0.274 93 L C -0.659 176.171 176.870 -0.066 0.000 1.007 93 L CA -0.521 54.295 54.840 -0.040 0.000 0.818 93 L CB 1.930 43.958 42.059 -0.051 0.000 1.284 93 L HN 0.643 nan 8.230 nan 0.000 0.424 94 A N 1.002 123.794 122.820 -0.046 0.000 2.574 94 A HA 0.968 5.288 4.320 -0.000 0.000 0.297 94 A C -0.599 176.962 177.584 -0.038 0.000 1.062 94 A CA 0.036 52.040 52.037 -0.055 0.000 0.686 94 A CB 1.821 20.797 19.000 -0.041 0.000 1.285 94 A HN 0.843 nan 8.150 nan 0.000 0.403 95 G N -0.208 108.566 108.800 -0.043 0.000 2.660 95 G HA2 0.550 4.510 3.960 -0.000 0.000 0.290 95 G HA3 0.550 4.510 3.960 -0.000 0.000 0.290 95 G C -1.510 173.372 174.900 -0.031 0.000 1.432 95 G CA -0.438 44.643 45.100 -0.030 0.000 0.807 95 G HN 0.838 nan 8.290 nan 0.000 0.485 96 E N 0.093 120.280 120.200 -0.022 0.000 2.227 96 E HA 0.315 4.665 4.350 -0.000 0.000 0.282 96 E C 0.064 176.653 176.600 -0.017 0.000 1.015 96 E CA -0.409 55.980 56.400 -0.019 0.000 0.823 96 E CB 1.121 30.813 29.700 -0.012 0.000 1.081 96 E HN 0.480 nan 8.360 nan 0.000 0.396 97 Q N 4.003 123.792 119.800 -0.018 0.000 2.364 97 Q HA 0.109 4.449 4.340 -0.000 0.000 0.267 97 Q C -0.687 175.308 176.000 -0.008 0.000 0.999 97 Q CA -0.201 55.593 55.803 -0.014 0.000 0.886 97 Q CB 0.627 29.357 28.738 -0.015 0.000 1.243 97 Q HN 0.561 nan 8.270 nan 0.000 0.415 98 L N 4.745 125.965 121.223 -0.005 0.000 2.278 98 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 98 L C 1.053 177.924 176.870 0.002 0.000 1.072 98 L CA 0.071 54.910 54.840 -0.002 0.000 0.819 98 L CB -0.292 41.766 42.059 -0.001 0.000 1.176 98 L HN 1.075 nan 8.230 nan 0.000 0.435 99 G N 3.308 112.109 108.800 0.001 0.000 2.564 99 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.273 99 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.273 99 G C 0.617 175.518 174.900 0.003 0.000 1.242 99 G CA 0.271 45.373 45.100 0.004 0.000 0.951 99 G HN 0.820 nan 8.290 nan 0.000 0.564 100 S N 0.319 116.023 115.700 0.006 0.000 2.540 100 S HA 0.505 4.975 4.470 -0.000 0.000 0.218 100 S C 1.810 176.412 174.600 0.003 0.000 0.977 100 S CA 1.031 59.231 58.200 0.000 0.000 0.918 100 S CB 0.090 63.288 63.200 -0.003 0.000 0.806 100 S HN 2.841 nan 8.310 nan 0.000 0.496 101 G N 0.979 109.792 108.800 0.022 0.000 2.796 101 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 101 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 101 G C -0.805 174.147 174.900 0.087 0.000 1.381 101 G CA -0.174 44.954 45.100 0.046 0.000 0.867 101 G HN 0.902 nan 8.290 nan 0.000 0.552 102 Y N 0.434 120.725 120.300 -0.015 0.000 2.393 102 Y HA 0.692 5.242 4.550 -0.000 0.000 0.341 102 Y C 0.080 175.972 175.900 -0.014 0.000 0.988 102 Y CA -0.128 57.964 58.100 -0.013 0.000 1.078 102 Y CB 1.750 40.202 38.460 -0.013 0.000 1.203 102 Y HN 1.577 nan 8.280 nan 0.000 0.453 103 A N 4.664 126.888 122.820 -0.995 0.000 2.375 103 A HA 0.792 5.112 4.320 -0.000 0.000 0.295 103 A C -0.905 176.111 177.584 -0.946 0.000 1.066 103 A CA -0.376 51.203 52.037 -0.763 0.000 0.722 103 A CB 0.461 19.261 19.000 -0.333 0.000 1.206 103 A HN 1.265 nan 8.150 nan 0.000 0.435 104 A N 1.728 124.160 122.820 -0.645 0.000 2.483 104 A HA 0.538 4.858 4.320 -0.000 0.000 0.238 104 A C 1.049 178.543 177.584 -0.151 0.000 1.070 104 A CA 0.572 52.466 52.037 -0.239 0.000 0.770 104 A CB -0.098 18.929 19.000 0.046 0.000 1.008 104 A HN 1.933 nan 8.150 nan 0.000 0.497 105 G N 0.000 108.761 108.800 -0.065 0.000 5.446 105 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 105 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 105 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925