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 2ewc_1_H DATA FIRST_RESID 3 DATA SEQUENCE TIRRYDVNED RGHTGLVEAG DFYYLNYCVG NVGQDIESQI NGAFDEXERR DATA SEQUENCE LALVGLTLDA VVQXDCLFRD VWNIPVXEKX IKERFNGRYP ARKSIQTEFA DATA SEQUENCE HHGGPQGLLF QVDGVAYSKH 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.685 174.700 -0.024 0.000 1.109 3 T CA 0.000 62.085 62.100 -0.026 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 4 I N 2.693 123.251 120.570 -0.020 0.000 2.556 4 I HA 0.288 4.454 4.170 -0.006 0.000 0.284 4 I C 0.546 176.652 176.117 -0.017 0.000 1.114 4 I CA 0.025 61.319 61.300 -0.010 0.000 1.418 4 I CB 0.528 38.523 38.000 -0.010 0.000 1.394 4 I HN -0.061 nan 8.210 nan 0.000 0.552 5 R N 6.238 126.741 120.500 0.005 0.000 2.589 5 R HA 0.617 4.953 4.340 -0.006 0.000 0.293 5 R C -0.802 175.462 176.300 -0.060 0.000 0.963 5 R CA -0.965 55.094 56.100 -0.068 0.000 0.905 5 R CB 1.852 32.108 30.300 -0.072 0.000 1.144 5 R HN 0.551 nan 8.270 nan 0.000 0.459 6 R N 2.378 122.757 120.500 -0.201 0.000 2.437 6 R HA 0.364 4.701 4.340 -0.006 0.000 0.310 6 R C -1.216 174.942 176.300 -0.237 0.000 0.955 6 R CA -0.550 55.496 56.100 -0.091 0.000 0.851 6 R CB 1.421 31.695 30.300 -0.043 0.000 1.161 6 R HN 0.492 nan 8.270 nan 0.000 0.446 7 Y N 0.111 120.455 120.300 0.074 0.000 2.562 7 Y HA 0.139 4.686 4.550 -0.006 0.000 0.343 7 Y C 0.324 176.258 175.900 0.058 0.000 1.025 7 Y CA -0.977 57.161 58.100 0.064 0.000 1.082 7 Y CB 1.534 40.039 38.460 0.076 0.000 1.264 7 Y HN 0.654 nan 8.280 nan 0.000 0.478 8 D N 0.406 120.933 120.400 0.211 0.000 2.697 8 D HA -0.153 4.484 4.640 -0.006 0.000 0.235 8 D C -1.175 175.189 176.300 0.106 0.000 1.167 8 D CA 0.362 54.440 54.000 0.131 0.000 0.656 8 D CB -0.679 40.193 40.800 0.120 0.000 1.025 8 D HN 0.221 nan 8.370 nan 0.000 0.419 9 V N 1.522 121.476 119.914 0.068 0.000 2.686 9 V HA 0.196 4.313 4.120 -0.006 0.000 0.295 9 V C 1.002 177.083 176.094 -0.022 0.000 1.055 9 V CA -0.289 62.031 62.300 0.033 0.000 1.050 9 V CB 1.538 33.364 31.823 0.004 0.000 0.984 9 V HN 0.431 nan 8.190 nan 0.000 0.482 10 N N 3.385 122.010 118.700 -0.125 0.000 2.626 10 N HA 0.189 4.926 4.740 -0.006 0.000 0.242 10 N C 0.846 176.220 175.510 -0.226 0.000 1.005 10 N CA -0.394 52.515 53.050 -0.235 0.000 0.905 10 N CB 1.332 39.535 38.487 -0.474 0.000 1.128 10 N HN 0.620 nan 8.380 nan 0.000 0.512 11 E N 1.645 121.776 120.200 -0.116 0.000 2.110 11 E HA -0.152 4.195 4.350 -0.006 0.000 0.193 11 E C 0.267 176.819 176.600 -0.080 0.000 0.988 11 E CA 1.196 57.547 56.400 -0.080 0.000 0.804 11 E CB 0.315 29.988 29.700 -0.046 0.000 0.745 11 E HN 0.603 nan 8.360 nan 0.000 0.458 12 D N 0.458 120.809 120.400 -0.081 0.000 2.097 12 D HA -0.101 4.536 4.640 -0.006 0.000 0.197 12 D C 1.849 178.114 176.300 -0.059 0.000 0.984 12 D CA 0.837 54.806 54.000 -0.052 0.000 0.826 12 D CB -0.098 40.684 40.800 -0.031 0.000 0.973 12 D HN 0.039 nan 8.370 nan 0.000 0.460 13 R N -0.170 120.253 120.500 -0.128 0.000 2.275 13 R HA 0.150 4.487 4.340 -0.006 0.000 0.199 13 R C 0.994 177.249 176.300 -0.075 0.000 0.989 13 R CA 0.615 56.663 56.100 -0.088 0.000 1.016 13 R CB -0.089 30.140 30.300 -0.119 0.000 0.918 13 R HN 0.181 nan 8.270 nan 0.000 0.473 14 G N 2.787 111.510 108.800 -0.129 0.000 2.314 14 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.292 14 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.292 14 G C -0.366 174.543 174.900 0.015 0.000 1.059 14 G CA 1.070 46.140 45.100 -0.051 0.000 0.982 14 G HN 0.698 nan 8.290 nan 0.000 0.505 15 H N -2.696 116.387 119.070 0.021 0.000 2.977 15 H HA 0.838 5.391 4.556 -0.006 0.000 0.350 15 H C -0.477 174.852 175.328 0.002 0.000 1.238 15 H CA -0.620 55.436 56.048 0.014 0.000 1.124 15 H CB 0.887 30.657 29.762 0.013 0.000 1.866 15 H HN 0.093 nan 8.280 nan 0.000 0.550 16 T N 1.328 116.047 114.554 0.276 0.000 2.770 16 T HA 0.360 4.706 4.350 -0.006 0.000 0.283 16 T C 1.405 176.214 174.700 0.182 0.000 0.988 16 T CA -0.069 62.151 62.100 0.199 0.000 0.957 16 T CB 1.312 70.254 68.868 0.124 0.000 0.930 16 T HN 0.896 nan 8.240 nan 0.000 0.443 17 G N 2.522 111.427 108.800 0.174 0.000 2.418 17 G HA2 0.041 3.998 3.960 -0.006 0.000 0.217 17 G HA3 0.041 3.998 3.960 -0.006 0.000 0.217 17 G C 0.255 175.210 174.900 0.092 0.000 1.158 17 G CA 0.710 45.853 45.100 0.071 0.000 0.771 17 G HN 0.554 nan 8.290 nan 0.000 0.545 18 L N 0.186 121.516 121.223 0.178 0.000 2.516 18 L HA 0.591 4.928 4.340 -0.006 0.000 0.267 18 L C -1.215 175.852 176.870 0.328 0.000 0.957 18 L CA -0.654 54.324 54.840 0.230 0.000 0.860 18 L CB 2.484 44.656 42.059 0.188 0.000 1.265 18 L HN -0.127 nan 8.230 nan 0.000 0.403 19 V N 3.962 124.066 119.914 0.317 0.000 2.394 19 V HA 0.415 4.532 4.120 -0.006 0.000 0.282 19 V C -0.035 176.258 176.094 0.332 0.000 1.031 19 V CA -0.519 61.960 62.300 0.298 0.000 0.881 19 V CB 1.495 33.445 31.823 0.211 0.000 0.982 19 V HN 0.812 nan 8.190 nan 0.000 0.451 20 E N 3.930 124.305 120.200 0.293 0.000 2.146 20 E HA 0.642 4.989 4.350 -0.006 0.000 0.282 20 E C -0.409 176.196 176.600 0.007 0.000 0.989 20 E CA -0.567 55.874 56.400 0.068 0.000 0.799 20 E CB 1.222 31.078 29.700 0.259 0.000 1.088 20 E HN 0.830 nan 8.360 nan 0.000 0.397 21 A N 4.580 127.371 122.820 -0.048 0.000 2.702 21 A HA 0.608 4.924 4.320 -0.006 0.000 0.305 21 A C 0.574 178.180 177.584 0.037 0.000 1.213 21 A CA 0.050 52.113 52.037 0.044 0.000 0.745 21 A CB 0.522 19.619 19.000 0.161 0.000 1.161 21 A HN 0.986 nan 8.150 nan 0.000 0.445 22 G N 2.010 110.776 108.800 -0.056 0.000 2.602 22 G HA2 -0.339 3.618 3.960 -0.006 0.000 0.310 22 G HA3 -0.339 3.618 3.960 -0.006 0.000 0.310 22 G C 0.466 175.288 174.900 -0.130 0.000 1.183 22 G CA 0.813 45.868 45.100 -0.076 0.000 0.979 22 G HN 0.582 nan 8.290 nan 0.000 0.545 23 D N 0.820 121.248 120.400 0.046 0.000 2.340 23 D HA 0.308 4.945 4.640 -0.006 0.000 0.220 23 D C 0.509 176.576 176.300 -0.389 0.000 1.039 23 D CA 0.479 54.420 54.000 -0.099 0.000 0.866 23 D CB 0.082 40.743 40.800 -0.232 0.000 0.913 23 D HN 0.174 nan 8.370 nan 0.000 0.523 24 F N -0.131 119.741 119.950 -0.130 0.000 2.492 24 F HA 0.403 4.926 4.527 -0.006 0.000 0.327 24 F C -0.379 175.166 175.800 -0.424 0.000 1.079 24 F CA -1.007 56.934 58.000 -0.097 0.000 0.967 24 F CB 1.312 40.337 39.000 0.041 0.000 1.169 24 F HN -0.262 nan 8.300 nan 0.000 0.472 25 Y N 1.286 121.622 120.300 0.060 0.000 2.346 25 Y HA 0.448 4.994 4.550 -0.006 0.000 0.332 25 Y C -1.273 174.559 175.900 -0.113 0.000 0.985 25 Y CA -1.144 56.989 58.100 0.055 0.000 1.112 25 Y CB 1.230 39.702 38.460 0.020 0.000 1.170 25 Y HN 0.408 nan 8.280 nan 0.000 0.447 26 Y N 3.618 124.065 120.300 0.246 0.000 2.331 26 Y HA 0.554 5.100 4.550 -0.006 0.000 0.338 26 Y C -0.505 175.481 175.900 0.143 0.000 0.992 26 Y CA -0.803 57.402 58.100 0.175 0.000 1.121 26 Y CB 1.187 39.719 38.460 0.121 0.000 1.184 26 Y HN 0.433 nan 8.280 nan 0.000 0.469 27 L N 4.058 125.411 121.223 0.216 0.000 2.282 27 L HA 0.317 4.653 4.340 -0.006 0.000 0.288 27 L C 0.445 177.362 176.870 0.078 0.000 1.033 27 L CA -0.439 54.477 54.840 0.127 0.000 0.807 27 L CB 0.839 42.957 42.059 0.099 0.000 1.209 27 L HN 0.704 nan 8.230 nan 0.000 0.423 28 N N 1.678 120.367 118.700 -0.017 0.000 2.297 28 N HA -0.050 4.687 4.740 -0.006 0.000 0.232 28 N C -0.677 174.726 175.510 -0.178 0.000 1.311 28 N CA -0.359 52.590 53.050 -0.168 0.000 0.897 28 N CB 0.535 38.767 38.487 -0.425 0.000 1.137 28 N HN 0.436 nan 8.380 nan 0.000 0.449 29 Y N -0.516 119.706 120.300 -0.129 0.000 2.805 29 Y HA 0.204 4.751 4.550 -0.006 0.000 0.337 29 Y C -0.247 175.575 175.900 -0.129 0.000 1.252 29 Y CA -1.122 56.903 58.100 -0.125 0.000 1.515 29 Y CB -0.116 38.267 38.460 -0.127 0.000 1.305 29 Y HN 0.127 nan 8.280 nan 0.000 0.600 30 C N 4.869 124.171 119.300 0.003 0.000 2.456 30 C HA 0.830 5.287 4.460 -0.006 0.000 0.325 30 C C -0.219 174.769 174.990 -0.005 0.000 1.217 30 C CA -0.976 58.022 59.018 -0.034 0.000 1.687 30 C CB 1.013 28.752 27.740 -0.002 0.000 2.270 30 C HN 0.884 nan 8.230 nan 0.000 0.499 31 V N 1.665 121.579 119.914 -0.001 0.000 3.048 31 V HA 0.978 5.095 4.120 -0.006 0.000 0.303 31 V C -0.152 175.929 176.094 -0.022 0.000 1.214 31 V CA 0.528 62.814 62.300 -0.023 0.000 0.984 31 V CB 2.341 34.166 31.823 0.003 0.000 1.054 31 V HN 1.248 nan 8.190 nan 0.000 0.430 32 G N 2.035 110.816 108.800 -0.032 0.000 2.506 32 G HA2 0.457 4.414 3.960 -0.006 0.000 0.292 32 G HA3 0.457 4.414 3.960 -0.006 0.000 0.292 32 G C -0.691 174.190 174.900 -0.031 0.000 1.425 32 G CA -0.220 44.865 45.100 -0.025 0.000 0.788 32 G HN 0.921 nan 8.290 nan 0.000 0.490 33 N N -1.224 117.462 118.700 -0.024 0.000 2.725 33 N HA -0.157 4.580 4.740 -0.006 0.000 0.251 33 N C 0.536 176.023 175.510 -0.037 0.000 1.031 33 N CA 1.039 54.075 53.050 -0.023 0.000 0.720 33 N CB -1.182 37.296 38.487 -0.016 0.000 0.930 33 N HN 0.693 nan 8.380 nan 0.000 0.543 34 V N -1.017 118.863 119.914 -0.056 0.000 3.003 34 V HA 0.517 4.634 4.120 -0.006 0.000 0.305 34 V C 1.855 177.915 176.094 -0.057 0.000 1.078 34 V CA 0.721 62.969 62.300 -0.086 0.000 1.083 34 V CB 1.194 32.924 31.823 -0.155 0.000 1.039 34 V HN 0.659 nan 8.190 nan 0.000 0.481 35 G N 2.137 110.901 108.800 -0.059 0.000 2.253 35 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.251 35 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.251 35 G C 0.225 175.125 174.900 0.001 0.000 0.998 35 G CA 0.429 45.521 45.100 -0.013 0.000 0.621 35 G HN 0.675 nan 8.290 nan 0.000 0.524 36 Q N 0.931 120.725 119.800 -0.010 0.000 2.171 36 Q HA 0.490 4.827 4.340 -0.006 0.000 0.217 36 Q C 0.412 176.414 176.000 0.004 0.000 0.995 36 Q CA -0.205 55.597 55.803 -0.001 0.000 0.979 36 Q CB 0.506 29.241 28.738 -0.005 0.000 1.152 36 Q HN 0.636 nan 8.270 nan 0.000 0.525 37 D N -0.533 119.872 120.400 0.008 0.000 2.354 37 D HA -0.081 4.555 4.640 -0.006 0.000 0.238 37 D C 0.712 177.015 176.300 0.005 0.000 1.250 37 D CA -0.370 53.638 54.000 0.014 0.000 0.911 37 D CB 0.584 41.392 40.800 0.014 0.000 1.163 37 D HN 0.446 nan 8.370 nan 0.000 0.456 38 I N -0.284 120.297 120.570 0.018 0.000 2.208 38 I HA -0.242 3.925 4.170 -0.006 0.000 0.245 38 I C 1.965 178.048 176.117 -0.057 0.000 1.097 38 I CA 1.722 63.026 61.300 0.007 0.000 1.363 38 I CB -0.543 37.492 38.000 0.059 0.000 1.051 38 I HN 0.684 nan 8.210 nan 0.000 0.413 39 E N -0.241 119.939 120.200 -0.034 0.000 2.077 39 E HA -0.204 4.143 4.350 -0.006 0.000 0.193 39 E C 2.159 178.727 176.600 -0.054 0.000 0.989 39 E CA 1.585 57.957 56.400 -0.047 0.000 0.800 39 E CB -0.060 29.634 29.700 -0.010 0.000 0.746 39 E HN 0.592 nan 8.360 nan 0.000 0.452 40 S N 0.668 116.348 115.700 -0.032 0.000 2.383 40 S HA -0.159 4.308 4.470 -0.006 0.000 0.227 40 S C 1.876 176.450 174.600 -0.042 0.000 1.026 40 S CA 0.956 59.141 58.200 -0.025 0.000 0.981 40 S CB -0.192 63.001 63.200 -0.011 0.000 0.818 40 S HN 0.330 nan 8.310 nan 0.000 0.472 41 Q N 0.443 120.209 119.800 -0.057 0.000 2.170 41 Q HA -0.011 4.326 4.340 -0.006 0.000 0.203 41 Q C 2.091 178.032 176.000 -0.098 0.000 0.976 41 Q CA 1.040 56.812 55.803 -0.052 0.000 0.858 41 Q CB -0.370 28.355 28.738 -0.023 0.000 0.907 41 Q HN 0.542 nan 8.270 nan 0.000 0.433 42 I N 0.777 121.171 120.570 -0.293 0.000 2.202 42 I HA -0.270 3.897 4.170 -0.006 0.000 0.242 42 I C 1.647 177.580 176.117 -0.308 0.000 1.091 42 I CA 1.180 62.105 61.300 -0.625 0.000 1.368 42 I CB -0.244 37.282 38.000 -0.790 0.000 1.058 42 I HN 0.217 nan 8.210 nan 0.000 0.410 43 N N 0.581 119.231 118.700 -0.083 0.000 2.120 43 N HA -0.142 4.595 4.740 -0.006 0.000 0.188 43 N C 1.972 177.519 175.510 0.060 0.000 1.024 43 N CA 1.277 54.368 53.050 0.068 0.000 0.852 43 N CB -0.317 38.208 38.487 0.063 0.000 1.003 43 N HN 0.388 nan 8.380 nan 0.000 0.424 44 G N 0.604 109.410 108.800 0.009 0.000 2.440 44 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.218 44 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.218 44 G C 1.575 176.488 174.900 0.022 0.000 1.154 44 G CA 0.936 46.045 45.100 0.014 0.000 0.767 44 G HN 0.393 nan 8.290 nan 0.000 0.552 45 A N 0.455 123.275 122.820 -0.000 0.000 1.883 45 A HA 0.074 4.390 4.320 -0.006 0.000 0.217 45 A C 2.163 179.785 177.584 0.062 0.000 1.186 45 A CA 1.571 53.606 52.037 -0.003 0.000 0.624 45 A CB -0.555 18.455 19.000 0.016 0.000 0.822 45 A HN 0.267 nan 8.150 nan 0.000 0.444 46 F N 0.711 120.742 119.950 0.135 0.000 2.234 46 F HA -0.088 4.436 4.527 -0.006 0.000 0.299 46 F C 2.021 177.840 175.800 0.033 0.000 1.087 46 F CA 0.970 59.035 58.000 0.109 0.000 1.340 46 F CB -0.687 38.391 39.000 0.131 0.000 1.031 46 F HN 0.227 nan 8.300 nan 0.000 0.500 47 D N 0.209 120.723 120.400 0.190 0.000 2.117 47 D HA -0.154 4.483 4.640 -0.006 0.000 0.197 47 D C 1.282 177.619 176.300 0.060 0.000 0.987 47 D CA 0.828 54.882 54.000 0.089 0.000 0.829 47 D CB -0.445 40.389 40.800 0.056 0.000 0.961 47 D HN 0.389 nan 8.370 nan 0.000 0.460 51 R N 1.372 121.858 120.500 -0.024 0.000 2.075 51 R HA 0.060 4.396 4.340 -0.006 0.000 0.232 51 R C 2.258 178.534 176.300 -0.040 0.000 1.126 51 R CA 1.234 57.317 56.100 -0.029 0.000 0.963 51 R CB -0.049 30.245 30.300 -0.010 0.000 0.858 51 R HN 0.004 nan 8.270 nan 0.000 0.435 52 R N 0.570 121.052 120.500 -0.029 0.000 2.073 52 R HA -0.082 4.254 4.340 -0.006 0.000 0.234 52 R C 2.360 178.601 176.300 -0.099 0.000 1.134 52 R CA 1.263 57.342 56.100 -0.036 0.000 0.952 52 R CB -0.421 29.877 30.300 -0.004 0.000 0.850 52 R HN 0.165 nan 8.270 nan 0.000 0.433 53 L N 0.182 121.341 121.223 -0.108 0.000 2.079 53 L HA -0.169 4.168 4.340 -0.006 0.000 0.210 53 L C 2.602 179.346 176.870 -0.211 0.000 1.081 53 L CA 1.186 55.916 54.840 -0.183 0.000 0.752 53 L CB -0.556 41.406 42.059 -0.162 0.000 0.896 53 L HN 0.271 nan 8.230 nan 0.000 0.433 54 A N 0.056 122.785 122.820 -0.151 0.000 2.019 54 A HA -0.134 4.182 4.320 -0.006 0.000 0.219 54 A C 2.222 179.715 177.584 -0.151 0.000 1.164 54 A CA 1.177 53.131 52.037 -0.138 0.000 0.644 54 A CB -0.645 18.299 19.000 -0.093 0.000 0.805 54 A HN 0.405 nan 8.150 nan 0.000 0.449 55 L N -0.406 120.714 121.223 -0.172 0.000 2.265 55 L HA -0.124 4.213 4.340 -0.006 0.000 0.215 55 L C 1.644 178.322 176.870 -0.320 0.000 1.117 55 L CA 1.294 56.014 54.840 -0.201 0.000 0.782 55 L CB -0.304 41.630 42.059 -0.208 0.000 0.914 55 L HN 0.446 nan 8.230 nan 0.000 0.441 56 V N -4.492 115.199 119.914 -0.372 0.000 3.159 56 V HA 0.550 4.666 4.120 -0.006 0.000 0.333 56 V C 1.061 176.988 176.094 -0.278 0.000 1.424 56 V CA 0.065 62.148 62.300 -0.361 0.000 1.125 56 V CB -0.133 31.410 31.823 -0.468 0.000 1.075 56 V HN 0.369 nan 8.190 nan 0.000 0.482 57 G N 1.017 109.683 108.800 -0.223 0.000 2.176 57 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.252 57 G HA3 -0.228 3.729 3.960 -0.006 0.000 0.252 57 G C -0.175 174.595 174.900 -0.218 0.000 1.024 57 G CA 0.827 45.817 45.100 -0.184 0.000 0.755 57 G HN 0.600 nan 8.290 nan 0.000 0.507 58 L N -0.248 120.814 121.223 -0.267 0.000 2.304 58 L HA 0.878 5.215 4.340 -0.006 0.000 0.268 58 L C 0.999 177.745 176.870 -0.207 0.000 1.010 58 L CA -0.376 54.303 54.840 -0.269 0.000 0.813 58 L CB 2.045 43.876 42.059 -0.382 0.000 1.315 58 L HN 0.399 nan 8.230 nan 0.000 0.445 59 T N -3.106 111.336 114.554 -0.186 0.000 2.819 59 T HA 0.424 4.771 4.350 -0.006 0.000 0.282 59 T C 0.881 175.472 174.700 -0.183 0.000 1.035 59 T CA -0.850 61.145 62.100 -0.175 0.000 1.010 59 T CB 0.923 69.693 68.868 -0.163 0.000 1.267 59 T HN 0.414 nan 8.240 nan 0.000 0.549 60 L N 0.147 121.218 121.223 -0.254 0.000 2.353 60 L HA -0.018 4.319 4.340 -0.006 0.000 0.220 60 L C 2.278 179.047 176.870 -0.168 0.000 1.133 60 L CA 1.513 56.150 54.840 -0.338 0.000 0.798 60 L CB -0.702 40.836 42.059 -0.869 0.000 0.922 60 L HN 0.821 nan 8.230 nan 0.000 0.445 61 D N 0.328 120.642 120.400 -0.144 0.000 2.263 61 D HA -0.173 4.464 4.640 -0.006 0.000 0.208 61 D C 2.018 178.306 176.300 -0.021 0.000 0.971 61 D CA 1.086 55.047 54.000 -0.066 0.000 0.867 61 D CB 0.245 40.993 40.800 -0.087 0.000 0.929 61 D HN 0.296 nan 8.370 nan 0.000 0.492 62 A N -0.358 122.436 122.820 -0.043 0.000 2.218 62 A HA 0.185 4.502 4.320 -0.006 0.000 0.209 62 A C 0.747 178.362 177.584 0.051 0.000 1.168 62 A CA -0.104 51.922 52.037 -0.019 0.000 0.804 62 A CB 0.203 19.137 19.000 -0.109 0.000 0.834 62 A HN 0.092 nan 8.150 nan 0.000 0.482 63 V N 1.443 121.407 119.914 0.084 0.000 2.508 63 V HA 0.119 4.235 4.120 -0.006 0.000 0.281 63 V C 1.526 177.707 176.094 0.145 0.000 1.041 63 V CA 0.608 62.994 62.300 0.144 0.000 1.016 63 V CB 1.114 33.084 31.823 0.245 0.000 0.984 63 V HN 0.426 nan 8.190 nan 0.000 0.478 64 V N 1.079 121.070 119.914 0.128 0.000 3.523 64 V HA 0.350 4.466 4.120 -0.006 0.000 0.255 64 V C 0.405 176.554 176.094 0.091 0.000 1.226 64 V CA 0.568 62.931 62.300 0.104 0.000 1.092 64 V CB 0.486 32.373 31.823 0.107 0.000 0.817 64 V HN 0.774 nan 8.190 nan 0.000 0.458 68 C N 2.306 121.611 119.300 0.008 0.000 2.281 68 C HA 0.616 5.073 4.460 -0.006 0.000 0.323 68 C C -0.307 174.580 174.990 -0.172 0.000 1.270 68 C CA -0.671 58.265 59.018 -0.136 0.000 1.559 68 C CB -0.191 27.645 27.740 0.159 0.000 2.239 68 C HN 0.377 nan 8.230 nan 0.000 0.488 69 L N 3.966 124.918 121.223 -0.450 0.000 2.287 69 L HA 0.613 4.950 4.340 -0.006 0.000 0.287 69 L C -0.405 176.352 176.870 -0.188 0.000 1.022 69 L CA -0.099 54.639 54.840 -0.171 0.000 0.814 69 L CB 0.214 42.257 42.059 -0.027 0.000 1.217 69 L HN 0.528 nan 8.230 nan 0.000 0.420 70 F N 2.126 122.152 119.950 0.128 0.000 2.508 70 F HA 0.471 4.995 4.527 -0.005 0.000 0.325 70 F C 1.362 177.232 175.800 0.116 0.000 1.090 70 F CA -0.722 57.425 58.000 0.245 0.000 0.945 70 F CB 1.809 40.923 39.000 0.191 0.000 1.156 70 F HN 0.446 nan 8.300 nan 0.000 0.463 71 R N 0.419 121.177 120.500 0.430 0.000 2.115 71 R HA -0.089 4.248 4.340 -0.006 0.000 0.230 71 R C -0.409 176.007 176.300 0.194 0.000 1.111 71 R CA 1.333 57.559 56.100 0.211 0.000 0.976 71 R CB 0.065 30.553 30.300 0.313 0.000 0.870 71 R HN 0.623 nan 8.270 nan 0.000 0.445 72 D N -0.126 120.445 120.400 0.284 0.000 2.421 72 D HA 0.014 4.651 4.640 -0.006 0.000 0.254 72 D C 0.352 176.719 176.300 0.113 0.000 1.238 72 D CA -0.262 53.865 54.000 0.213 0.000 0.919 72 D CB 1.983 42.908 40.800 0.209 0.000 1.152 72 D HN -0.102 nan 8.370 nan 0.000 0.552 73 V N 4.316 124.204 119.914 -0.043 0.000 2.867 73 V HA -0.113 4.003 4.120 -0.006 0.000 0.260 73 V C 1.037 176.798 176.094 -0.556 0.000 1.099 73 V CA 1.181 63.228 62.300 -0.422 0.000 1.122 73 V CB -0.394 31.219 31.823 -0.350 0.000 0.708 73 V HN 0.597 nan 8.190 nan 0.000 0.490 74 W N -0.142 121.019 121.300 -0.233 0.000 2.848 74 W HA 0.031 4.691 4.660 0.000 0.000 0.241 74 W C 1.857 178.253 176.519 -0.205 0.000 1.289 74 W CA 0.197 57.429 57.345 -0.187 0.000 1.396 74 W CB -0.460 28.942 29.460 -0.097 0.000 1.138 74 W HN 0.258 nan 8.180 nan 0.000 0.677 75 N N 0.409 119.028 118.700 -0.135 0.000 2.461 75 N HA 0.004 4.740 4.740 -0.006 0.000 0.188 75 N C 1.474 176.860 175.510 -0.206 0.000 1.134 75 N CA 0.575 53.573 53.050 -0.086 0.000 0.878 75 N CB -0.212 38.366 38.487 0.151 0.000 0.972 75 N HN 0.277 nan 8.380 nan 0.000 0.456 76 I N 1.755 122.028 120.570 -0.495 0.000 2.145 76 I HA -0.245 3.922 4.170 -0.006 0.000 0.244 76 I C -0.678 175.407 176.117 -0.053 0.000 1.075 76 I CA 1.553 62.668 61.300 -0.308 0.000 1.332 76 I CB -1.135 36.670 38.000 -0.326 0.000 1.033 76 I HN 0.061 nan 8.210 nan 0.000 0.410 77 P HA -0.062 nan 4.420 nan 0.000 0.220 77 P C 0.734 178.047 177.300 0.021 0.000 1.148 77 P CA 0.832 63.931 63.100 -0.000 0.000 0.803 77 P CB -0.050 31.657 31.700 0.013 0.000 0.782 84 K N 1.618 122.065 120.400 0.079 0.000 2.147 84 K HA -0.140 4.177 4.320 -0.006 0.000 0.205 84 K C 1.408 178.116 176.600 0.181 0.000 1.049 84 K CA 1.599 57.976 56.287 0.151 0.000 0.936 84 K CB 0.006 32.537 32.500 0.052 0.000 0.722 84 K HN 0.373 nan 8.250 nan 0.000 0.446 85 E N -0.029 120.251 120.200 0.134 0.000 2.216 85 E HA -0.067 4.280 4.350 -0.006 0.000 0.192 85 E C 1.800 178.453 176.600 0.088 0.000 0.988 85 E CA 0.677 57.136 56.400 0.099 0.000 0.834 85 E CB 0.273 30.020 29.700 0.078 0.000 0.772 85 E HN 0.191 nan 8.360 nan 0.000 0.479 86 R N -1.117 119.455 120.500 0.119 0.000 2.250 86 R HA 0.135 4.472 4.340 -0.006 0.000 0.194 86 R C 1.079 177.327 176.300 -0.086 0.000 0.927 86 R CA 0.128 56.225 56.100 -0.005 0.000 1.052 86 R CB 0.345 30.596 30.300 -0.082 0.000 1.055 86 R HN 0.075 nan 8.270 nan 0.000 0.537 87 F N 1.171 121.107 119.950 -0.024 0.000 2.776 87 F HA 0.116 4.640 4.527 -0.006 0.000 0.300 87 F C 0.443 176.198 175.800 -0.075 0.000 1.116 87 F CA 0.121 58.104 58.000 -0.028 0.000 1.375 87 F CB -0.244 38.806 39.000 0.084 0.000 1.109 87 F HN 0.083 nan 8.300 nan 0.000 0.585 88 N N 0.196 118.959 118.700 0.104 0.000 2.738 88 N HA -0.196 4.541 4.740 -0.006 0.000 0.249 88 N C 0.855 176.295 175.510 -0.115 0.000 1.047 88 N CA 0.731 53.777 53.050 -0.007 0.000 0.707 88 N CB -1.136 37.324 38.487 -0.045 0.000 0.937 88 N HN 0.582 nan 8.380 nan 0.000 0.545 89 G N -0.622 108.036 108.800 -0.237 0.000 2.184 89 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.264 89 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.264 89 G C -0.192 174.221 174.900 -0.812 0.000 0.975 89 G CA 0.571 45.370 45.100 -0.502 0.000 0.642 89 G HN 0.586 nan 8.290 nan 0.000 0.536 90 R N 0.026 120.109 120.500 -0.695 0.000 2.352 90 R HA 0.500 4.836 4.340 -0.006 0.000 0.304 90 R C -1.172 174.976 176.300 -0.253 0.000 1.104 90 R CA -0.549 55.306 56.100 -0.409 0.000 0.991 90 R CB 0.673 30.886 30.300 -0.145 0.000 1.140 90 R HN 0.259 nan 8.270 nan 0.000 0.540 91 Y N 2.298 122.614 120.300 0.027 0.000 2.420 91 Y HA 0.467 5.014 4.550 -0.005 0.000 0.334 91 Y C -1.428 174.435 175.900 -0.062 0.000 1.094 91 Y CA -2.843 55.212 58.100 -0.076 0.000 1.126 91 Y CB 0.400 38.790 38.460 -0.116 0.000 1.217 91 Y HN 0.394 nan 8.280 nan 0.000 0.462 92 P HA 0.432 nan 4.420 nan 0.000 0.278 92 P C -0.915 176.406 177.300 0.034 0.000 1.266 92 P CA -0.627 62.501 63.100 0.047 0.000 0.807 92 P CB 0.927 32.650 31.700 0.037 0.000 1.094 93 A N 1.438 124.283 122.820 0.042 0.000 2.407 93 A HA 0.493 4.810 4.320 -0.006 0.000 0.248 93 A C 0.603 178.206 177.584 0.031 0.000 1.082 93 A CA -0.053 52.004 52.037 0.033 0.000 0.785 93 A CB -0.166 18.856 19.000 0.036 0.000 1.020 93 A HN 0.763 nan 8.150 nan 0.000 0.489 94 R N 0.561 121.076 120.500 0.025 0.000 2.734 94 R HA 0.710 5.046 4.340 -0.006 0.000 0.271 94 R C -1.212 175.111 176.300 0.038 0.000 1.021 94 R CA -0.935 55.188 56.100 0.039 0.000 0.893 94 R CB 1.339 31.663 30.300 0.040 0.000 1.244 94 R HN 0.771 nan 8.270 nan 0.000 0.464 95 K N 0.568 121.001 120.400 0.054 0.000 2.480 95 K HA 0.635 4.952 4.320 -0.006 0.000 0.258 95 K C -1.330 175.325 176.600 0.091 0.000 0.990 95 K CA -0.981 55.337 56.287 0.051 0.000 0.857 95 K CB 2.472 34.992 32.500 0.033 0.000 1.384 95 K HN 0.482 nan 8.250 nan 0.000 0.446 96 S N 0.819 116.577 115.700 0.097 0.000 2.526 96 S HA 0.603 5.070 4.470 -0.006 0.000 0.293 96 S C -0.854 173.818 174.600 0.121 0.000 1.092 96 S CA -0.776 57.538 58.200 0.190 0.000 0.980 96 S CB 0.717 64.070 63.200 0.255 0.000 1.048 96 S HN 0.512 nan 8.310 nan 0.000 0.483 97 I N 1.933 122.604 120.570 0.168 0.000 2.582 97 I HA 0.375 4.542 4.170 -0.006 0.000 0.292 97 I C -0.308 175.878 176.117 0.115 0.000 1.066 97 I CA -0.529 60.818 61.300 0.077 0.000 1.053 97 I CB 2.183 40.199 38.000 0.027 0.000 1.241 97 I HN 0.493 nan 8.210 nan 0.000 0.421 98 Q N 3.822 123.642 119.800 0.033 0.000 2.256 98 Q HA 0.560 4.897 4.340 -0.006 0.000 0.254 98 Q C -0.899 175.055 176.000 -0.077 0.000 0.916 98 Q CA -0.101 55.713 55.803 0.018 0.000 0.932 98 Q CB 1.605 30.337 28.738 -0.009 0.000 1.207 98 Q HN 0.711 nan 8.270 nan 0.000 0.426 99 T N 2.177 116.615 114.554 -0.193 0.000 2.889 99 T HA 0.264 4.611 4.350 -0.006 0.000 0.315 99 T C -1.321 173.053 174.700 -0.543 0.000 1.291 99 T CA -0.772 61.133 62.100 -0.326 0.000 1.028 99 T CB 1.347 70.013 68.868 -0.337 0.000 1.235 99 T HN 0.584 nan 8.240 nan 0.000 0.491 100 E N 1.531 121.490 120.200 -0.403 0.000 2.371 100 E HA 0.469 4.816 4.350 -0.006 0.000 0.257 100 E C -0.815 175.452 176.600 -0.556 0.000 1.134 100 E CA 0.000 56.165 56.400 -0.392 0.000 0.919 100 E CB 0.463 30.069 29.700 -0.156 0.000 1.025 100 E HN 0.463 nan 8.360 nan 0.000 0.438 101 F N -0.934 118.999 119.950 -0.028 0.000 2.579 101 F HA 0.416 4.939 4.527 -0.007 0.000 0.324 101 F C 0.664 176.424 175.800 -0.068 0.000 1.058 101 F CA -1.151 56.816 58.000 -0.055 0.000 0.944 101 F CB 1.263 40.250 39.000 -0.022 0.000 1.245 101 F HN 0.418 nan 8.300 nan 0.000 0.477 102 A N 1.480 124.333 122.820 0.055 0.000 2.916 102 A HA 0.300 4.617 4.320 -0.006 0.000 0.254 102 A C -0.551 176.819 177.584 -0.356 0.000 1.544 102 A CA 0.275 52.234 52.037 -0.130 0.000 1.224 102 A CB -1.379 17.507 19.000 -0.191 0.000 1.012 102 A HN 0.655 nan 8.150 nan 0.000 0.636 103 H N 0.242 119.362 119.070 0.084 0.000 3.046 103 H HA 0.186 4.738 4.556 -0.006 0.000 0.363 103 H C -0.422 174.935 175.328 0.047 0.000 1.203 103 H CA -0.645 55.420 56.048 0.028 0.000 1.169 103 H CB 1.047 30.761 29.762 -0.081 0.000 1.851 103 H HN 0.719 nan 8.280 nan 0.000 0.546 104 H N 0.625 119.808 119.070 0.189 0.000 2.929 104 H HA 0.199 4.751 4.556 -0.006 0.000 0.358 104 H C 0.072 175.482 175.328 0.137 0.000 1.111 104 H CA 0.410 56.535 56.048 0.129 0.000 1.409 104 H CB 0.873 30.689 29.762 0.091 0.000 1.373 104 H HN 0.672 nan 8.280 nan 0.000 0.610 105 G N 0.509 109.436 108.800 0.212 0.000 2.773 105 G HA2 0.493 4.450 3.960 -0.006 0.000 0.186 105 G HA3 0.493 4.450 3.960 -0.006 0.000 0.186 105 G C 0.304 175.343 174.900 0.230 0.000 1.411 105 G CA -0.191 45.008 45.100 0.165 0.000 1.054 105 G HN 1.136 nan 8.290 nan 0.000 0.579 106 G N -0.659 108.238 108.800 0.161 0.000 2.598 106 G HA2 -0.102 3.854 3.960 -0.006 0.000 0.244 106 G HA3 -0.102 3.854 3.960 -0.006 0.000 0.244 106 G C -2.565 172.421 174.900 0.142 0.000 1.302 106 G CA -0.158 45.026 45.100 0.141 0.000 0.903 106 G HN 0.744 nan 8.290 nan 0.000 0.575 107 P HA 0.408 nan 4.420 nan 0.000 0.261 107 P C 0.185 177.577 177.300 0.152 0.000 1.183 107 P CA 0.922 64.083 63.100 0.102 0.000 0.761 107 P CB 0.358 32.099 31.700 0.069 0.000 0.785 108 Q N -0.183 119.684 119.800 0.113 0.000 2.481 108 Q HA -0.178 4.159 4.340 -0.006 0.000 0.258 108 Q C 0.790 176.844 176.000 0.089 0.000 0.961 108 Q CA 1.358 57.230 55.803 0.115 0.000 1.121 108 Q CB -2.304 26.525 28.738 0.152 0.000 1.503 108 Q HN 0.697 nan 8.270 nan 0.000 0.544 109 G N -0.399 108.425 108.800 0.041 0.000 2.562 109 G HA2 0.490 4.447 3.960 -0.006 0.000 0.275 109 G HA3 0.490 4.447 3.960 -0.006 0.000 0.275 109 G C -0.682 174.121 174.900 -0.162 0.000 1.196 109 G CA -0.659 44.342 45.100 -0.165 0.000 0.908 109 G HN 0.179 nan 8.290 nan 0.000 0.524 110 L N 0.239 121.331 121.223 -0.218 0.000 2.319 110 L HA 0.410 4.747 4.340 -0.006 0.000 0.280 110 L C 0.536 177.365 176.870 -0.068 0.000 1.099 110 L CA 0.137 54.844 54.840 -0.221 0.000 0.828 110 L CB 0.704 42.539 42.059 -0.374 0.000 1.150 110 L HN 0.471 nan 8.230 nan 0.000 0.442 111 L N 5.259 126.458 121.223 -0.040 0.000 2.749 111 L HA 0.378 4.714 4.340 -0.006 0.000 0.242 111 L C -0.441 176.591 176.870 0.268 0.000 1.103 111 L CA -0.113 54.833 54.840 0.176 0.000 0.906 111 L CB 0.251 42.403 42.059 0.154 0.000 1.228 111 L HN 0.544 nan 8.230 nan 0.000 0.517 112 F N 0.512 120.328 119.950 -0.223 0.000 2.650 112 F HA 0.489 5.013 4.527 -0.005 0.000 0.310 112 F C -1.401 174.159 175.800 -0.399 0.000 1.112 112 F CA -0.474 57.359 58.000 -0.279 0.000 0.986 112 F CB 1.536 40.350 39.000 -0.310 0.000 1.285 112 F HN -0.184 nan 8.300 nan 0.000 0.440 113 Q N 3.464 122.651 119.800 -1.021 0.000 2.495 113 Q HA 0.805 5.142 4.340 -0.006 0.000 0.287 113 Q C -1.912 173.412 176.000 -1.126 0.000 1.078 113 Q CA -1.359 53.955 55.803 -0.815 0.000 0.793 113 Q CB 3.383 31.878 28.738 -0.405 0.000 1.459 113 Q HN 0.571 nan 8.270 nan 0.000 0.422 114 V N 1.317 120.876 119.914 -0.593 0.000 2.888 114 V HA 0.531 4.648 4.120 -0.006 0.000 0.309 114 V C -1.845 174.206 176.094 -0.072 0.000 1.114 114 V CA -0.377 61.713 62.300 -0.350 0.000 0.940 114 V CB 2.118 33.819 31.823 -0.204 0.000 1.021 114 V HN 0.965 nan 8.190 nan 0.000 0.426 115 D N 3.865 124.267 120.400 0.003 0.000 2.687 115 D HA 0.923 5.560 4.640 -0.006 0.000 0.264 115 D C -0.085 176.278 176.300 0.105 0.000 1.091 115 D CA -0.037 54.004 54.000 0.067 0.000 1.123 115 D CB 1.952 42.800 40.800 0.080 0.000 1.407 115 D HN 1.145 nan 8.370 nan 0.000 0.591 116 G N -1.729 107.143 108.800 0.119 0.000 2.340 116 G HA2 0.487 4.443 3.960 -0.006 0.000 0.299 116 G HA3 0.487 4.443 3.960 -0.006 0.000 0.299 116 G C -1.974 172.985 174.900 0.099 0.000 1.291 116 G CA -0.403 44.771 45.100 0.123 0.000 0.841 116 G HN 0.606 nan 8.290 nan 0.000 0.500 117 V N -0.032 119.923 119.914 0.067 0.000 2.709 117 V HA 0.850 4.967 4.120 -0.006 0.000 0.308 117 V C 0.324 176.459 176.094 0.069 0.000 1.062 117 V CA -0.091 62.191 62.300 -0.030 0.000 0.901 117 V CB 1.239 33.013 31.823 -0.082 0.000 1.003 117 V HN 1.692 nan 8.190 nan 0.000 0.425 118 A N 3.512 126.389 122.820 0.095 0.000 2.386 118 A HA 0.949 5.266 4.320 -0.006 0.000 0.308 118 A C -1.789 175.936 177.584 0.235 0.000 1.128 118 A CA -0.630 51.491 52.037 0.141 0.000 0.789 118 A CB 1.826 20.857 19.000 0.052 0.000 1.325 118 A HN 1.044 nan 8.150 nan 0.000 0.437 119 Y N 0.294 120.585 120.300 -0.015 0.000 2.492 119 Y HA 0.645 5.192 4.550 -0.006 0.000 0.346 119 Y C -0.504 175.325 175.900 -0.118 0.000 0.997 119 Y CA -0.378 57.608 58.100 -0.190 0.000 1.025 119 Y CB 2.170 40.424 38.460 -0.344 0.000 1.263 119 Y HN 0.822 nan 8.280 nan 0.000 0.454 120 S N 5.679 120.875 115.700 -0.840 0.000 2.652 120 S HA 0.288 4.755 4.470 -0.006 0.000 0.273 120 S C -1.747 172.325 174.600 -0.880 0.000 1.172 120 S CA -0.912 56.844 58.200 -0.740 0.000 1.009 120 S CB 0.569 63.532 63.200 -0.394 0.000 1.094 120 S HN 0.740 nan 8.310 nan 0.000 0.471 121 K N 4.649 124.570 120.400 -0.797 0.000 2.349 121 K HA 0.235 4.552 4.320 -0.006 0.000 0.288 121 K C 0.222 176.661 176.600 -0.267 0.000 1.058 121 K CA -0.234 55.806 56.287 -0.412 0.000 0.953 121 K CB 0.260 32.676 32.500 -0.140 0.000 0.997 121 K HN 0.680 nan 8.250 nan 0.000 0.477 122 H N 0.000 118.990 119.070 -0.134 0.000 2.539 122 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 122 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 122 H CB 0.000 29.738 29.762 -0.039 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496