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 2clw_1_A DATA FIRST_RESID -2 DATA SEQUENCE RGSMALKRIH KELNDLARDP PAQCSAGPVG DDMFHWQATI MGPNDSPYQG DATA SEQUENCE GVFFLTIHFP TDYPFKPPKV AFTTRIYHPN INSNGSIXLD ILRSQWSPAL DATA SEQUENCE TISKVLLSIC SLLCDPNPDD PLVPEIARIY KTDREKYNRI AREWTQKYAM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.426 176.300 0.210 0.000 0.893 -2 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 -2 R CB 0.000 30.105 30.300 -0.325 0.000 0.687 -1 G N 0.450 109.320 108.800 0.116 0.000 2.880 -1 G HA2 -0.267 3.577 3.960 -0.193 0.000 0.617 -1 G HA3 -0.267 3.577 3.960 -0.193 0.000 0.617 -1 G C 0.447 175.451 174.900 0.173 0.000 1.493 -1 G CA 0.069 45.245 45.100 0.126 0.000 0.916 -1 G HN 0.493 nan 8.290 nan 0.000 0.553 0 S N 0.070 115.848 115.700 0.130 0.000 2.356 0 S HA -0.188 4.166 4.470 -0.193 0.000 0.223 0 S C 2.426 177.102 174.600 0.127 0.000 1.032 0 S CA 2.110 60.383 58.200 0.120 0.000 1.005 0 S CB -0.260 62.992 63.200 0.087 0.000 0.867 0 S HN 0.660 nan 8.310 nan 0.000 0.449 1 M N 1.463 121.145 119.600 0.137 0.000 2.108 1 M HA -0.140 4.224 4.480 -0.193 0.000 0.261 1 M C 2.255 178.627 176.300 0.119 0.000 1.066 1 M CA 1.637 57.017 55.300 0.133 0.000 1.107 1 M CB -0.397 32.315 32.600 0.186 0.000 1.356 1 M HN 0.408 nan 8.290 nan 0.000 0.406 2 A N 0.033 122.962 122.820 0.182 0.000 1.873 2 A HA -0.174 4.030 4.320 -0.193 0.000 0.215 2 A C 1.969 179.573 177.584 0.033 0.000 1.186 2 A CA 1.598 53.742 52.037 0.179 0.000 0.616 2 A CB -1.074 18.160 19.000 0.391 0.000 0.823 2 A HN 0.556 nan 8.150 nan 0.000 0.442 3 L N -0.285 120.993 121.223 0.092 0.000 2.042 3 L HA -0.175 4.049 4.340 -0.193 0.000 0.210 3 L C 2.024 178.885 176.870 -0.015 0.000 1.076 3 L CA 2.238 57.053 54.840 -0.041 0.000 0.749 3 L CB -0.458 41.694 42.059 0.156 0.000 0.893 3 L HN 0.188 nan 8.230 nan 0.000 0.432 4 K N -0.310 120.116 120.400 0.042 0.000 2.097 4 K HA -0.143 4.061 4.320 -0.193 0.000 0.205 4 K C 2.256 178.863 176.600 0.012 0.000 1.050 4 K CA 1.419 57.731 56.287 0.043 0.000 0.938 4 K CB -0.556 31.968 32.500 0.040 0.000 0.718 4 K HN 0.427 nan 8.250 nan 0.000 0.442 5 R N 0.928 121.419 120.500 -0.014 0.000 2.090 5 R HA 0.052 4.277 4.340 -0.193 0.000 0.228 5 R C 2.339 178.612 176.300 -0.045 0.000 1.110 5 R CA 0.678 56.758 56.100 -0.033 0.000 0.973 5 R CB -0.143 30.112 30.300 -0.075 0.000 0.869 5 R HN 0.067 nan 8.270 nan 0.000 0.440 6 I N -0.352 120.121 120.570 -0.162 0.000 2.127 6 I HA -0.336 3.719 4.170 -0.193 0.000 0.241 6 I C 2.433 178.513 176.117 -0.062 0.000 1.075 6 I CA 1.798 62.848 61.300 -0.416 0.000 1.334 6 I CB -0.541 36.958 38.000 -0.836 0.000 1.040 6 I HN 0.393 nan 8.210 nan 0.000 0.405 7 H N 0.795 119.810 119.070 -0.091 0.000 2.421 7 H HA -0.218 4.222 4.556 -0.194 0.000 0.298 7 H C 2.224 177.568 175.328 0.026 0.000 1.087 7 H CA 1.255 57.306 56.048 0.006 0.000 1.330 7 H CB 0.280 30.036 29.762 -0.010 0.000 1.388 7 H HN 0.058 nan 8.280 nan 0.000 0.526 8 K N 1.172 121.618 120.400 0.075 0.000 2.097 8 K HA -0.112 4.092 4.320 -0.193 0.000 0.205 8 K C 1.853 178.491 176.600 0.063 0.000 1.050 8 K CA 1.582 57.873 56.287 0.008 0.000 0.938 8 K CB 0.014 32.506 32.500 -0.014 0.000 0.718 8 K HN 0.424 nan 8.250 nan 0.000 0.442 9 E N -0.058 120.196 120.200 0.090 0.000 2.072 9 E HA -0.162 4.072 4.350 -0.193 0.000 0.191 9 E C 1.836 178.572 176.600 0.226 0.000 0.985 9 E CA 1.153 57.627 56.400 0.124 0.000 0.801 9 E CB -0.182 29.561 29.700 0.072 0.000 0.750 9 E HN 0.227 nan 8.360 nan 0.000 0.452 10 L N 2.621 124.052 121.223 0.346 0.000 2.141 10 L HA -0.164 4.060 4.340 -0.193 0.000 0.209 10 L C 1.958 178.946 176.870 0.197 0.000 1.094 10 L CA 1.621 56.685 54.840 0.374 0.000 0.763 10 L CB -0.598 41.674 42.059 0.355 0.000 0.908 10 L HN 0.126 nan 8.230 nan 0.000 0.437 11 N N -1.063 117.733 118.700 0.161 0.000 2.216 11 N HA -0.213 4.411 4.740 -0.193 0.000 0.183 11 N C 1.219 176.767 175.510 0.062 0.000 1.017 11 N CA 1.763 54.862 53.050 0.081 0.000 0.861 11 N CB -0.564 37.928 38.487 0.009 0.000 0.986 11 N HN 0.377 nan 8.380 nan 0.000 0.428 12 D N 1.119 121.561 120.400 0.070 0.000 2.178 12 D HA -0.073 4.451 4.640 -0.193 0.000 0.202 12 D C 2.042 178.384 176.300 0.070 0.000 0.974 12 D CA 0.273 54.308 54.000 0.057 0.000 0.841 12 D CB -0.103 40.729 40.800 0.054 0.000 0.953 12 D HN 0.290 nan 8.370 nan 0.000 0.478 13 L N 0.486 121.771 121.223 0.103 0.000 2.093 13 L HA -0.092 4.132 4.340 -0.193 0.000 0.208 13 L C 2.175 179.088 176.870 0.072 0.000 1.085 13 L CA 1.055 55.959 54.840 0.107 0.000 0.755 13 L CB -0.056 42.107 42.059 0.173 0.000 0.904 13 L HN -0.063 nan 8.230 nan 0.000 0.435 14 A N -0.296 122.561 122.820 0.062 0.000 1.929 14 A HA -0.123 4.081 4.320 -0.193 0.000 0.216 14 A C 2.192 179.792 177.584 0.028 0.000 1.176 14 A CA 0.899 52.956 52.037 0.035 0.000 0.628 14 A CB -0.359 18.657 19.000 0.027 0.000 0.816 14 A HN 0.399 nan 8.150 nan 0.000 0.444 15 R N -0.920 119.599 120.500 0.031 0.000 2.323 15 R HA 0.002 4.226 4.340 -0.193 0.000 0.198 15 R C -0.354 175.960 176.300 0.023 0.000 0.988 15 R CA 0.931 57.044 56.100 0.022 0.000 1.041 15 R CB 0.035 30.346 30.300 0.019 0.000 0.926 15 R HN 0.414 nan 8.270 nan 0.000 0.476 16 D N -0.285 120.133 120.400 0.029 0.000 3.100 16 D HA 0.159 4.683 4.640 -0.193 0.000 0.350 16 D C -2.655 173.664 176.300 0.032 0.000 1.310 16 D CA -2.001 52.016 54.000 0.028 0.000 0.741 16 D CB 0.546 41.364 40.800 0.030 0.000 1.248 16 D HN -0.198 nan 8.370 nan 0.000 0.527 17 P HA -0.013 nan 4.420 nan 0.000 0.248 17 P C -2.379 174.938 177.300 0.029 0.000 1.127 17 P CA -0.297 62.819 63.100 0.027 0.000 0.801 17 P CB -0.012 31.699 31.700 0.018 0.000 0.732 18 P HA 0.061 nan 4.420 nan 0.000 0.267 18 P C -0.285 177.032 177.300 0.028 0.000 1.200 18 P CA -0.003 63.118 63.100 0.036 0.000 0.772 18 P CB 0.547 32.273 31.700 0.044 0.000 0.855 19 A N 3.272 126.109 122.820 0.028 0.000 2.513 19 A HA 0.035 4.239 4.320 -0.193 0.000 0.274 19 A C 0.337 177.936 177.584 0.025 0.000 1.115 19 A CA 0.117 52.170 52.037 0.026 0.000 0.792 19 A CB -0.892 18.125 19.000 0.029 0.000 1.053 19 A HN 0.584 nan 8.150 nan 0.000 0.515 20 Q N -0.655 119.156 119.800 0.018 0.000 2.416 20 Q HA -0.192 4.032 4.340 -0.193 0.000 0.319 20 Q C -0.610 175.393 176.000 0.006 0.000 1.318 20 Q CA 1.339 57.149 55.803 0.011 0.000 0.915 20 Q CB -2.334 26.414 28.738 0.017 0.000 1.184 20 Q HN 0.726 nan 8.270 nan 0.000 0.444 21 C N -0.291 119.013 119.300 0.005 0.000 2.608 21 C HA 0.788 5.133 4.460 -0.193 0.000 0.325 21 C C 0.282 175.274 174.990 0.003 0.000 1.147 21 C CA -0.542 58.475 59.018 -0.000 0.000 1.359 21 C CB 2.138 29.886 27.740 0.014 0.000 1.912 21 C HN 0.538 nan 8.230 nan 0.000 0.466 22 S N 2.090 117.784 115.700 -0.011 0.000 2.568 22 S HA 0.945 5.299 4.470 -0.193 0.000 0.302 22 S C -0.816 173.796 174.600 0.021 0.000 1.082 22 S CA -0.019 58.180 58.200 -0.002 0.000 1.009 22 S CB 1.664 64.854 63.200 -0.017 0.000 1.069 22 S HN 1.746 nan 8.310 nan 0.000 0.500 23 A N 1.617 124.455 122.820 0.031 0.000 2.547 23 A HA 0.786 4.990 4.320 -0.193 0.000 0.298 23 A C -0.190 177.345 177.584 -0.081 0.000 1.062 23 A CA -0.141 51.952 52.037 0.094 0.000 0.748 23 A CB 0.595 19.750 19.000 0.258 0.000 1.288 23 A HN 1.876 nan 8.150 nan 0.000 0.396 24 G N 1.405 110.013 108.800 -0.321 0.000 2.466 24 G HA2 0.723 4.567 3.960 -0.193 0.000 0.291 24 G HA3 0.723 4.567 3.960 -0.193 0.000 0.291 24 G C -3.547 170.692 174.900 -1.101 0.000 1.460 24 G CA -0.674 43.802 45.100 -1.040 0.000 0.791 24 G HN 0.597 nan 8.290 nan 0.000 0.505 25 P HA 0.242 nan 4.420 nan 0.000 0.268 25 P C 0.098 177.178 177.300 -0.368 0.000 1.205 25 P CA -0.048 62.593 63.100 -0.764 0.000 0.771 25 P CB 1.412 32.796 31.700 -0.526 0.000 0.858 26 V N 3.687 123.443 119.914 -0.263 0.000 2.276 26 V HA 0.431 4.436 4.120 -0.193 0.000 0.249 26 V C 1.355 177.401 176.094 -0.079 0.000 1.160 26 V CA 1.220 63.398 62.300 -0.204 0.000 1.042 26 V CB -0.724 30.895 31.823 -0.340 0.000 1.224 26 V HN 1.133 nan 8.190 nan 0.000 0.496 27 G N 5.042 113.795 108.800 -0.077 0.000 2.513 27 G HA2 -0.202 3.642 3.960 -0.193 0.000 0.227 27 G HA3 -0.202 3.642 3.960 -0.193 0.000 0.227 27 G C 0.018 174.899 174.900 -0.031 0.000 1.176 27 G CA 0.223 45.305 45.100 -0.030 0.000 0.967 27 G HN 0.560 nan 8.290 nan 0.000 0.587 28 D N 0.684 121.089 120.400 0.008 0.000 2.431 28 D HA 0.337 4.861 4.640 -0.193 0.000 0.213 28 D C -0.135 176.195 176.300 0.051 0.000 1.130 28 D CA 0.321 54.325 54.000 0.008 0.000 0.834 28 D CB 0.515 41.320 40.800 0.008 0.000 0.985 28 D HN 0.364 nan 8.370 nan 0.000 0.504 29 D N 0.557 121.018 120.400 0.102 0.000 2.359 29 D HA 0.078 4.602 4.640 -0.193 0.000 0.230 29 D C 0.883 177.328 176.300 0.241 0.000 1.118 29 D CA -0.377 53.736 54.000 0.187 0.000 0.844 29 D CB 1.093 42.015 40.800 0.203 0.000 1.059 29 D HN -0.200 nan 8.370 nan 0.000 0.493 30 M N 3.554 123.290 119.600 0.226 0.000 2.549 30 M HA 0.118 4.483 4.480 -0.193 0.000 0.260 30 M C 0.243 176.657 176.300 0.189 0.000 1.076 30 M CA 1.035 56.438 55.300 0.172 0.000 1.090 30 M CB -0.233 32.334 32.600 -0.055 0.000 1.418 30 M HN 0.384 nan 8.290 nan 0.000 0.486 31 F N -1.930 118.177 119.950 0.262 0.000 2.765 31 F HA 0.189 4.600 4.527 -0.194 0.000 0.302 31 F C 0.328 176.348 175.800 0.367 0.000 1.111 31 F CA -0.143 58.022 58.000 0.276 0.000 1.359 31 F CB -0.373 38.698 39.000 0.119 0.000 1.097 31 F HN 0.063 nan 8.300 nan 0.000 0.577 32 H N -0.812 118.529 119.070 0.450 0.000 2.800 32 H HA 0.343 4.783 4.556 -0.194 0.000 0.322 32 H C -1.367 174.306 175.328 0.576 0.000 0.979 32 H CA -1.392 54.870 56.048 0.357 0.000 1.277 32 H CB 0.323 30.166 29.762 0.135 0.000 1.484 32 H HN -0.087 nan 8.280 nan 0.000 0.512 33 W N 2.721 124.059 121.300 0.063 0.000 2.762 33 W HA 0.544 5.081 4.660 -0.204 0.000 0.355 33 W C -0.518 175.910 176.519 -0.151 0.000 1.124 33 W CA -0.698 56.616 57.345 -0.053 0.000 1.141 33 W CB 1.389 30.898 29.460 0.081 0.000 1.432 33 W HN 0.558 nan 8.180 nan 0.000 0.586 34 Q N 1.204 121.055 119.800 0.085 0.000 2.359 34 Q HA 0.748 4.972 4.340 -0.193 0.000 0.274 34 Q C -1.570 174.472 176.000 0.070 0.000 1.074 34 Q CA -0.647 55.175 55.803 0.031 0.000 0.810 34 Q CB 2.334 31.052 28.738 -0.033 0.000 1.342 34 Q HN 0.569 nan 8.270 nan 0.000 0.427 35 A N 1.632 124.487 122.820 0.059 0.000 2.435 35 A HA 0.796 5.000 4.320 -0.193 0.000 0.304 35 A C -0.914 176.660 177.584 -0.018 0.000 1.064 35 A CA -0.485 51.568 52.037 0.026 0.000 0.727 35 A CB 1.926 20.925 19.000 -0.001 0.000 1.284 35 A HN 0.710 nan 8.150 nan 0.000 0.415 36 T N -0.479 114.032 114.554 -0.072 0.000 2.812 36 T HA 0.698 4.932 4.350 -0.193 0.000 0.282 36 T C -0.779 173.811 174.700 -0.183 0.000 0.990 36 T CA -0.311 61.644 62.100 -0.242 0.000 0.960 36 T CB 0.472 69.178 68.868 -0.269 0.000 0.948 36 T HN 0.349 nan 8.240 nan 0.000 0.438 37 I N 4.090 124.554 120.570 -0.176 0.000 2.436 37 I HA 0.420 4.475 4.170 -0.193 0.000 0.289 37 I C 0.005 176.155 176.117 0.056 0.000 1.010 37 I CA -0.960 60.322 61.300 -0.029 0.000 1.098 37 I CB 2.030 40.040 38.000 0.017 0.000 1.266 37 I HN 0.536 nan 8.210 nan 0.000 0.434 38 M N 4.449 124.078 119.600 0.049 0.000 2.144 38 M HA 0.381 4.745 4.480 -0.193 0.000 0.356 38 M C 0.680 177.106 176.300 0.210 0.000 1.217 38 M CA -0.584 54.760 55.300 0.073 0.000 1.087 38 M CB 0.576 33.189 32.600 0.022 0.000 1.609 38 M HN 0.715 nan 8.290 nan 0.000 0.467 39 G N 4.528 113.540 108.800 0.354 0.000 2.287 39 G HA2 0.238 4.082 3.960 -0.193 0.000 0.235 39 G HA3 0.238 4.082 3.960 -0.193 0.000 0.235 39 G C -2.504 172.560 174.900 0.273 0.000 1.258 39 G CA -0.588 44.783 45.100 0.453 0.000 0.884 39 G HN 0.409 nan 8.290 nan 0.000 0.518 40 P HA -0.003 nan 4.420 nan 0.000 0.265 40 P C 0.711 178.106 177.300 0.159 0.000 1.187 40 P CA -0.258 62.948 63.100 0.176 0.000 0.766 40 P CB 0.642 32.449 31.700 0.179 0.000 0.820 41 N N 1.177 119.945 118.700 0.113 0.000 2.137 41 N HA -0.147 4.477 4.740 -0.193 0.000 0.190 41 N C 0.445 176.006 175.510 0.085 0.000 1.017 41 N CA 1.513 54.617 53.050 0.091 0.000 0.859 41 N CB -0.272 38.256 38.487 0.067 0.000 1.002 41 N HN 0.478 nan 8.380 nan 0.000 0.428 42 D N -0.523 119.928 120.400 0.085 0.000 2.772 42 D HA 0.117 4.641 4.640 -0.193 0.000 0.272 42 D C -0.378 175.970 176.300 0.081 0.000 1.314 42 D CA 0.027 54.070 54.000 0.071 0.000 0.835 42 D CB 0.242 41.075 40.800 0.055 0.000 1.080 42 D HN 0.187 nan 8.370 nan 0.000 0.482 43 S N -0.148 115.617 115.700 0.109 0.000 2.621 43 S HA 0.494 4.848 4.470 -0.193 0.000 0.302 43 S C -1.995 172.623 174.600 0.030 0.000 1.093 43 S CA -1.141 57.129 58.200 0.117 0.000 1.017 43 S CB 2.820 66.173 63.200 0.256 0.000 1.077 43 S HN -0.192 nan 8.310 nan 0.000 0.517 44 P HA -0.017 nan 4.420 nan 0.000 0.239 44 P C 0.009 177.166 177.300 -0.239 0.000 1.184 44 P CA 0.770 63.736 63.100 -0.223 0.000 0.760 44 P CB -0.325 31.188 31.700 -0.312 0.000 0.884 45 Y N 0.107 120.529 120.300 0.202 0.000 2.457 45 Y HA 0.080 4.658 4.550 0.048 0.000 0.263 45 Y C 1.662 177.729 175.900 0.278 0.000 1.164 45 Y CA -0.790 57.494 58.100 0.306 0.000 1.274 45 Y CB -0.721 37.914 38.460 0.293 0.000 1.097 45 Y HN 0.067 nan 8.280 nan 0.000 0.523 46 Q N 1.027 120.981 119.800 0.258 0.000 2.269 46 Q HA 0.163 4.387 4.340 -0.193 0.000 0.300 46 Q C 0.974 177.064 176.000 0.151 0.000 1.070 46 Q CA 1.347 57.261 55.803 0.185 0.000 0.957 46 Q CB 0.783 29.591 28.738 0.117 0.000 1.131 46 Q HN 0.651 nan 8.270 nan 0.000 0.377 47 G N 2.251 111.122 108.800 0.120 0.000 2.254 47 G HA2 -0.221 3.623 3.960 -0.193 0.000 0.225 47 G HA3 -0.221 3.623 3.960 -0.193 0.000 0.225 47 G C 0.332 175.245 174.900 0.023 0.000 1.003 47 G CA -0.173 44.966 45.100 0.065 0.000 0.622 47 G HN 1.083 nan 8.290 nan 0.000 0.507 48 G N -0.633 108.192 108.800 0.041 0.000 2.425 48 G HA2 0.646 4.490 3.960 -0.193 0.000 0.302 48 G HA3 0.646 4.490 3.960 -0.193 0.000 0.302 48 G C -0.526 174.101 174.900 -0.455 0.000 1.159 48 G CA 0.113 45.084 45.100 -0.216 0.000 0.865 48 G HN 0.991 nan 8.290 nan 0.000 0.515 49 V N 1.330 120.851 119.914 -0.656 0.000 2.409 49 V HA 0.444 4.448 4.120 -0.193 0.000 0.291 49 V C -1.053 174.510 176.094 -0.884 0.000 1.020 49 V CA -0.581 61.346 62.300 -0.621 0.000 0.848 49 V CB 0.941 32.504 31.823 -0.434 0.000 0.990 49 V HN 0.536 nan 8.190 nan 0.000 0.430 50 F N 4.558 124.342 119.950 -0.277 0.000 2.426 50 F HA 0.665 5.445 4.527 0.422 0.000 0.348 50 F C -0.205 175.345 175.800 -0.418 0.000 1.124 50 F CA -0.712 57.178 58.000 -0.183 0.000 1.008 50 F CB 1.181 40.202 39.000 0.035 0.000 1.139 50 F HN 0.285 nan 8.300 nan 0.000 0.452 51 F N 3.774 123.749 119.950 0.040 0.000 2.404 51 F HA 0.698 5.126 4.527 -0.166 0.000 0.339 51 F C -0.114 175.586 175.800 -0.166 0.000 1.105 51 F CA -0.810 57.155 58.000 -0.058 0.000 1.087 51 F CB 1.082 40.068 39.000 -0.023 0.000 1.143 51 F HN 0.151 nan 8.300 nan 0.000 0.491 52 L N 1.281 122.483 121.223 -0.036 0.000 2.350 52 L HA 0.713 4.938 4.340 -0.193 0.000 0.260 52 L C -0.622 176.221 176.870 -0.046 0.000 1.015 52 L CA -0.923 53.821 54.840 -0.160 0.000 0.821 52 L CB 2.329 44.184 42.059 -0.340 0.000 1.370 52 L HN 0.444 nan 8.230 nan 0.000 0.416 53 T N 1.943 116.459 114.554 -0.063 0.000 2.823 53 T HA 0.725 4.960 4.350 -0.193 0.000 0.279 53 T C -0.382 174.260 174.700 -0.097 0.000 0.998 53 T CA -0.292 61.789 62.100 -0.031 0.000 0.994 53 T CB 1.637 70.476 68.868 -0.050 0.000 0.960 53 T HN 0.294 nan 8.240 nan 0.000 0.448 54 I N 2.342 122.910 120.570 -0.003 0.000 2.498 54 I HA 0.392 4.446 4.170 -0.193 0.000 0.290 54 I C -0.402 175.770 176.117 0.091 0.000 1.032 54 I CA -0.795 60.427 61.300 -0.130 0.000 1.073 54 I CB 1.878 39.745 38.000 -0.221 0.000 1.251 54 I HN 0.615 nan 8.210 nan 0.000 0.426 55 H N 5.636 124.523 119.070 -0.304 0.000 2.906 55 H HA 0.381 4.824 4.556 -0.188 0.000 0.324 55 H C -1.219 173.912 175.328 -0.328 0.000 0.973 55 H CA -0.732 55.222 56.048 -0.157 0.000 1.321 55 H CB 1.622 31.354 29.762 -0.051 0.000 1.535 55 H HN 0.355 nan 8.280 nan 0.000 0.518 56 F N 5.162 125.074 119.950 -0.064 0.000 2.427 56 F HA 0.153 4.568 4.527 -0.187 0.000 0.352 56 F C -1.627 174.220 175.800 0.080 0.000 1.100 56 F CA -1.874 56.002 58.000 -0.206 0.000 1.191 56 F CB 0.536 39.263 39.000 -0.455 0.000 1.128 56 F HN 0.363 nan 8.300 nan 0.000 0.533 57 P HA -0.040 nan 4.420 nan 0.000 0.272 57 P C 0.571 178.068 177.300 0.328 0.000 1.223 57 P CA -0.102 63.130 63.100 0.220 0.000 0.784 57 P CB 1.005 32.809 31.700 0.173 0.000 0.923 58 T N -0.551 114.117 114.554 0.189 0.000 3.077 58 T HA -0.082 4.153 4.350 -0.193 0.000 0.269 58 T C 0.611 175.457 174.700 0.243 0.000 1.146 58 T CA 1.338 63.521 62.100 0.137 0.000 1.091 58 T CB -0.689 68.183 68.868 0.006 0.000 0.892 58 T HN 0.350 nan 8.240 nan 0.000 0.533 59 D N -0.197 120.378 120.400 0.291 0.000 2.501 59 D HA 0.107 4.631 4.640 -0.193 0.000 0.224 59 D C -0.211 176.333 176.300 0.406 0.000 1.202 59 D CA -0.422 53.787 54.000 0.349 0.000 0.829 59 D CB 0.020 41.002 40.800 0.304 0.000 1.023 59 D HN 0.419 nan 8.370 nan 0.000 0.499 60 Y N 3.553 123.990 120.300 0.228 0.000 2.903 60 Y HA -0.049 4.387 4.550 -0.192 0.000 0.338 60 Y C -1.344 174.499 175.900 -0.096 0.000 1.265 60 Y CA -0.799 57.373 58.100 0.120 0.000 1.532 60 Y CB 0.803 39.355 38.460 0.154 0.000 1.293 60 Y HN -0.047 nan 8.280 nan 0.000 0.609 61 P HA 0.009 nan 4.420 nan 0.000 0.257 61 P C 0.378 177.379 177.300 -0.498 0.000 1.325 61 P CA 0.686 63.056 63.100 -1.216 0.000 0.850 61 P CB -0.335 30.697 31.700 -1.114 0.000 1.324 62 F N 0.233 120.239 119.950 0.093 0.000 2.748 62 F HA 0.161 4.573 4.527 -0.191 0.000 0.299 62 F C 1.338 177.331 175.800 0.322 0.000 1.154 62 F CA 0.479 58.584 58.000 0.174 0.000 1.446 62 F CB 0.023 39.080 39.000 0.096 0.000 1.112 62 F HN -0.196 nan 8.300 nan 0.000 0.584 63 K N 0.680 121.342 120.400 0.437 0.000 2.426 63 K HA 0.322 4.526 4.320 -0.193 0.000 0.251 63 K C -2.669 173.900 176.600 -0.051 0.000 0.941 63 K CA -2.182 54.259 56.287 0.256 0.000 0.808 63 K CB 2.524 35.136 32.500 0.186 0.000 1.265 63 K HN -0.314 nan 8.250 nan 0.000 0.432 64 P HA 0.167 nan 4.420 nan 0.000 0.274 64 P C -2.738 174.139 177.300 -0.706 0.000 1.237 64 P CA -1.382 60.762 63.100 -1.594 0.000 0.793 64 P CB 0.491 31.396 31.700 -1.325 0.000 0.977 65 P HA 0.194 nan 4.420 nan 0.000 0.279 65 P C -0.760 176.267 177.300 -0.455 0.000 1.252 65 P CA -0.308 62.412 63.100 -0.634 0.000 0.811 65 P CB 0.580 31.708 31.700 -0.953 0.000 1.035 66 K N 1.409 121.604 120.400 -0.342 0.000 2.264 66 K HA 0.430 4.634 4.320 -0.193 0.000 0.277 66 K C -0.398 176.043 176.600 -0.265 0.000 1.067 66 K CA -0.776 55.368 56.287 -0.239 0.000 0.900 66 K CB 0.676 33.089 32.500 -0.146 0.000 1.124 66 K HN 0.215 nan 8.250 nan 0.000 0.469 67 V N 1.272 121.052 119.914 -0.224 0.000 2.555 67 V HA 0.829 4.833 4.120 -0.193 0.000 0.302 67 V C -0.251 175.778 176.094 -0.109 0.000 1.038 67 V CA -0.984 61.203 62.300 -0.188 0.000 0.887 67 V CB 1.592 33.311 31.823 -0.175 0.000 0.991 67 V HN 0.869 nan 8.190 nan 0.000 0.434 68 A N 3.290 126.055 122.820 -0.092 0.000 2.574 68 A HA 0.836 5.040 4.320 -0.193 0.000 0.297 68 A C -1.346 176.257 177.584 0.032 0.000 1.062 68 A CA -0.494 51.548 52.037 0.009 0.000 0.686 68 A CB 1.153 20.140 19.000 -0.022 0.000 1.285 68 A HN 0.520 nan 8.150 nan 0.000 0.403 69 F N 0.942 120.870 119.950 -0.037 0.000 2.443 69 F HA 0.400 4.392 4.527 -0.893 0.000 0.353 69 F C 1.619 177.444 175.800 0.042 0.000 1.101 69 F CA 0.826 58.834 58.000 0.013 0.000 1.226 69 F CB 1.762 40.761 39.000 -0.003 0.000 1.140 69 F HN 0.588 nan 8.300 nan 0.000 0.557 70 T N 0.393 115.073 114.554 0.208 0.000 2.990 70 T HA 0.050 4.284 4.350 -0.193 0.000 0.250 70 T C 0.500 175.333 174.700 0.221 0.000 1.041 70 T CA 0.388 62.587 62.100 0.164 0.000 1.010 70 T CB 0.069 69.002 68.868 0.108 0.000 1.003 70 T HN 0.447 nan 8.240 nan 0.000 0.499 71 T N 3.177 117.945 114.554 0.357 0.000 2.799 71 T HA 0.385 4.619 4.350 -0.193 0.000 0.286 71 T C 0.211 175.149 174.700 0.398 0.000 0.973 71 T CA -0.659 61.682 62.100 0.402 0.000 1.035 71 T CB 1.232 70.418 68.868 0.529 0.000 0.932 71 T HN 0.141 nan 8.240 nan 0.000 0.469 72 R N 2.148 122.783 120.500 0.225 0.000 2.590 72 R HA 0.539 4.763 4.340 -0.193 0.000 0.274 72 R C -0.335 176.178 176.300 0.355 0.000 1.061 72 R CA -0.149 56.006 56.100 0.091 0.000 1.081 72 R CB 0.498 30.514 30.300 -0.473 0.000 0.984 72 R HN 0.587 nan 8.270 nan 0.000 0.448 73 I N 1.524 122.290 120.570 0.327 0.000 2.775 73 I HA 0.151 4.205 4.170 -0.193 0.000 0.295 73 I C -1.615 174.690 176.117 0.313 0.000 1.287 73 I CA -1.050 60.462 61.300 0.353 0.000 1.029 73 I CB 1.881 39.790 38.000 -0.152 0.000 1.282 73 I HN 0.567 nan 8.210 nan 0.000 0.426 74 Y N 7.678 128.072 120.300 0.158 0.000 2.477 74 Y HA 0.488 4.918 4.550 -0.201 0.000 0.349 74 Y C -0.888 174.952 175.900 -0.100 0.000 0.977 74 Y CA 0.281 58.171 58.100 -0.350 0.000 1.214 74 Y CB -0.037 37.910 38.460 -0.855 0.000 1.124 74 Y HN 0.497 nan 8.280 nan 0.000 0.521 75 H N 7.702 126.453 119.070 -0.532 0.000 3.085 75 H HA 0.218 4.688 4.556 -0.144 0.000 0.356 75 H C -2.490 172.616 175.328 -0.370 0.000 1.178 75 H CA -1.707 54.141 56.048 -0.333 0.000 1.214 75 H CB 2.991 32.567 29.762 -0.309 0.000 1.881 75 H HN 0.332 nan 8.280 nan 0.000 0.538 76 P HA -0.064 nan 4.420 nan 0.000 0.220 76 P C -0.045 177.200 177.300 -0.091 0.000 1.148 76 P CA 1.081 64.008 63.100 -0.288 0.000 0.803 76 P CB 0.541 31.997 31.700 -0.406 0.000 0.782 77 N N -0.442 118.355 118.700 0.162 0.000 2.321 77 N HA 0.277 4.902 4.740 -0.193 0.000 0.242 77 N C -0.172 175.296 175.510 -0.071 0.000 1.141 77 N CA 0.016 53.095 53.050 0.048 0.000 0.864 77 N CB 0.168 38.690 38.487 0.059 0.000 1.100 77 N HN 0.173 nan 8.380 nan 0.000 0.510 78 I N 0.865 121.373 120.570 -0.103 0.000 2.563 78 I HA 0.183 4.237 4.170 -0.193 0.000 0.285 78 I C -0.800 175.226 176.117 -0.151 0.000 1.123 78 I CA -1.058 60.106 61.300 -0.226 0.000 1.059 78 I CB 1.386 39.068 38.000 -0.530 0.000 1.229 78 I HN 0.089 nan 8.210 nan 0.000 0.442 79 N N 3.230 121.873 118.700 -0.095 0.000 2.381 79 N HA 0.144 4.768 4.740 -0.193 0.000 0.289 79 N C 1.025 176.523 175.510 -0.021 0.000 1.288 79 N CA -0.202 52.818 53.050 -0.050 0.000 0.960 79 N CB 0.190 38.660 38.487 -0.030 0.000 1.116 79 N HN 0.487 nan 8.380 nan 0.000 0.557 80 S N -1.950 113.758 115.700 0.012 0.000 2.481 80 S HA -0.036 4.318 4.470 -0.193 0.000 0.231 80 S C 0.785 175.392 174.600 0.013 0.000 0.996 80 S CA 0.249 58.466 58.200 0.028 0.000 0.942 80 S CB -0.586 62.638 63.200 0.039 0.000 0.768 80 S HN 0.559 nan 8.310 nan 0.000 0.520 81 N N 1.505 120.209 118.700 0.007 0.000 2.398 81 N HA 0.148 4.772 4.740 -0.193 0.000 0.188 81 N C 1.306 176.830 175.510 0.024 0.000 1.122 81 N CA 0.789 53.845 53.050 0.010 0.000 0.866 81 N CB 0.158 38.646 38.487 0.001 0.000 0.970 81 N HN 0.675 nan 8.380 nan 0.000 0.462 82 G N 0.489 109.304 108.800 0.025 0.000 2.159 82 G HA2 -0.277 3.567 3.960 -0.193 0.000 0.256 82 G HA3 -0.277 3.567 3.960 -0.193 0.000 0.256 82 G C -0.049 174.887 174.900 0.059 0.000 0.977 82 G CA 0.177 45.319 45.100 0.070 0.000 0.652 82 G HN 0.314 nan 8.290 nan 0.000 0.531 83 S N 0.425 116.128 115.700 0.005 0.000 2.533 83 S HA 0.552 4.906 4.470 -0.193 0.000 0.282 83 S C 1.029 175.610 174.600 -0.031 0.000 1.304 83 S CA 0.027 58.222 58.200 -0.008 0.000 1.063 83 S CB 0.994 64.181 63.200 -0.021 0.000 0.881 83 S HN 0.418 nan 8.310 nan 0.000 0.493 87 D N 3.851 124.268 120.400 0.028 0.000 2.123 87 D HA -0.246 4.278 4.640 -0.193 0.000 0.196 87 D C 1.659 178.012 176.300 0.088 0.000 0.992 87 D CA 2.213 56.242 54.000 0.047 0.000 0.833 87 D CB -0.459 40.365 40.800 0.040 0.000 0.954 87 D HN 0.733 nan 8.370 nan 0.000 0.455 88 I N -2.248 118.386 120.570 0.107 0.000 2.700 88 I HA -0.055 3.999 4.170 -0.193 0.000 0.261 88 I C 1.854 178.131 176.117 0.267 0.000 1.219 88 I CA 0.793 62.213 61.300 0.200 0.000 1.463 88 I CB -0.404 37.710 38.000 0.190 0.000 1.092 88 I HN -0.076 nan 8.210 nan 0.000 0.452 89 L N 0.008 121.298 121.223 0.112 0.000 2.591 89 L HA 0.145 4.369 4.340 -0.193 0.000 0.228 89 L C 1.688 178.542 176.870 -0.027 0.000 1.133 89 L CA 0.384 55.221 54.840 -0.006 0.000 0.880 89 L CB -0.218 41.811 42.059 -0.050 0.000 1.033 89 L HN 0.311 nan 8.230 nan 0.000 0.450 90 R N -2.645 117.898 120.500 0.073 0.000 3.040 90 R HA 0.213 4.437 4.340 -0.193 0.000 0.097 90 R C 1.822 178.212 176.300 0.151 0.000 0.899 90 R CA 0.264 56.406 56.100 0.070 0.000 0.710 90 R CB -0.466 29.855 30.300 0.036 0.000 0.643 90 R HN -0.260 nan 8.270 nan 0.000 0.353 91 S N 0.897 116.663 115.700 0.109 0.000 2.383 91 S HA -0.130 4.224 4.470 -0.193 0.000 0.227 91 S C 1.287 175.958 174.600 0.118 0.000 1.026 91 S CA 1.308 59.572 58.200 0.105 0.000 0.981 91 S CB -0.067 63.172 63.200 0.064 0.000 0.818 91 S HN 0.196 nan 8.310 nan 0.000 0.472 92 Q N 0.522 120.395 119.800 0.122 0.000 2.228 92 Q HA 0.088 4.312 4.340 -0.193 0.000 0.211 92 Q C -0.470 175.614 176.000 0.139 0.000 0.890 92 Q CA -0.353 55.508 55.803 0.097 0.000 0.953 92 Q CB -0.274 28.506 28.738 0.070 0.000 1.053 92 Q HN 0.599 nan 8.270 nan 0.000 0.471 93 W N 0.745 122.052 121.300 0.013 0.000 2.287 93 W HA 0.448 4.991 4.660 -0.195 0.000 0.313 93 W C -0.797 175.730 176.519 0.013 0.000 1.267 93 W CA -0.307 57.048 57.345 0.017 0.000 1.201 93 W CB 1.021 30.498 29.460 0.028 0.000 1.196 93 W HN 0.128 nan 8.180 nan 0.000 0.536 94 S N 6.056 121.075 115.700 -1.135 0.000 2.536 94 S HA 0.431 4.785 4.470 -0.193 0.000 0.287 94 S C -2.012 171.798 174.600 -1.316 0.000 1.101 94 S CA -1.544 56.100 58.200 -0.926 0.000 0.950 94 S CB 2.294 65.200 63.200 -0.491 0.000 1.056 94 S HN 0.330 nan 8.310 nan 0.000 0.481 95 P HA 0.133 nan 4.420 nan 0.000 0.230 95 P C 0.704 177.707 177.300 -0.494 0.000 1.158 95 P CA 0.641 63.379 63.100 -0.604 0.000 0.769 95 P CB 0.087 31.569 31.700 -0.364 0.000 0.807 96 A N -1.659 120.901 122.820 -0.435 0.000 2.238 96 A HA 0.094 4.298 4.320 -0.193 0.000 0.208 96 A C 0.646 178.073 177.584 -0.262 0.000 1.177 96 A CA 0.513 52.382 52.037 -0.280 0.000 0.804 96 A CB -0.694 18.182 19.000 -0.207 0.000 0.823 96 A HN 0.070 nan 8.150 nan 0.000 0.482 97 L N 0.281 121.259 121.223 -0.409 0.000 2.375 97 L HA 0.530 4.755 4.340 -0.193 0.000 0.268 97 L C 0.817 177.687 176.870 -0.000 0.000 1.058 97 L CA 0.391 55.089 54.840 -0.237 0.000 0.803 97 L CB 1.622 43.464 42.059 -0.362 0.000 1.212 97 L HN 0.331 nan 8.230 nan 0.000 0.451 98 T N -2.031 112.607 114.554 0.141 0.000 2.887 98 T HA 0.423 4.657 4.350 -0.193 0.000 0.292 98 T C 1.067 175.919 174.700 0.253 0.000 1.087 98 T CA -0.624 61.619 62.100 0.238 0.000 1.009 98 T CB 0.760 69.710 68.868 0.137 0.000 1.203 98 T HN 0.487 nan 8.240 nan 0.000 0.518 99 I N 0.710 121.414 120.570 0.223 0.000 2.454 99 I HA -0.135 3.919 4.170 -0.193 0.000 0.254 99 I C 2.426 178.614 176.117 0.117 0.000 1.156 99 I CA 1.482 62.856 61.300 0.122 0.000 1.433 99 I CB -0.219 37.808 38.000 0.044 0.000 1.082 99 I HN 0.846 nan 8.210 nan 0.000 0.432 100 S N 0.864 116.642 115.700 0.131 0.000 2.368 100 S HA -0.217 4.137 4.470 -0.193 0.000 0.225 100 S C 1.972 176.623 174.600 0.085 0.000 1.030 100 S CA 1.429 59.695 58.200 0.109 0.000 0.999 100 S CB -0.087 63.174 63.200 0.102 0.000 0.844 100 S HN 0.445 nan 8.310 nan 0.000 0.459 101 K N 0.309 120.763 120.400 0.090 0.000 2.097 101 K HA 0.003 4.207 4.320 -0.193 0.000 0.205 101 K C 2.026 178.674 176.600 0.081 0.000 1.050 101 K CA 1.313 57.645 56.287 0.076 0.000 0.938 101 K CB -0.301 32.242 32.500 0.072 0.000 0.718 101 K HN 0.233 nan 8.250 nan 0.000 0.442 102 V N 1.780 121.756 119.914 0.103 0.000 2.343 102 V HA -0.240 3.764 4.120 -0.193 0.000 0.247 102 V C 2.207 178.323 176.094 0.037 0.000 1.051 102 V CA 1.377 63.725 62.300 0.081 0.000 1.036 102 V CB -0.378 31.485 31.823 0.067 0.000 0.654 102 V HN 0.271 nan 8.190 nan 0.000 0.451 103 L N -0.713 120.530 121.223 0.034 0.000 2.017 103 L HA -0.142 4.082 4.340 -0.193 0.000 0.208 103 L C 2.461 179.343 176.870 0.019 0.000 1.073 103 L CA 1.859 56.708 54.840 0.015 0.000 0.745 103 L CB -1.364 40.713 42.059 0.030 0.000 0.894 103 L HN 0.285 nan 8.230 nan 0.000 0.432 104 L N -0.599 120.645 121.223 0.034 0.000 2.042 104 L HA -0.198 4.026 4.340 -0.193 0.000 0.210 104 L C 2.631 179.518 176.870 0.027 0.000 1.076 104 L CA 1.486 56.345 54.840 0.032 0.000 0.749 104 L CB -1.368 40.713 42.059 0.037 0.000 0.893 104 L HN 0.275 nan 8.230 nan 0.000 0.432 105 S N -0.293 115.426 115.700 0.031 0.000 2.399 105 S HA -0.090 4.264 4.470 -0.193 0.000 0.231 105 S C 1.997 176.604 174.600 0.011 0.000 1.022 105 S CA 0.934 59.150 58.200 0.026 0.000 0.983 105 S CB -0.055 63.169 63.200 0.039 0.000 0.803 105 S HN 0.332 nan 8.310 nan 0.000 0.480 106 I N 0.199 120.773 120.570 0.005 0.000 2.333 106 I HA -0.152 3.902 4.170 -0.193 0.000 0.246 106 I C 2.367 178.473 176.117 -0.019 0.000 1.106 106 I CA 0.481 61.776 61.300 -0.007 0.000 1.411 106 I CB -0.398 37.604 38.000 0.003 0.000 1.082 106 I HN 0.333 nan 8.210 nan 0.000 0.420 107 C N 0.345 119.643 119.300 -0.003 0.000 2.398 107 C HA -0.197 4.147 4.460 -0.193 0.000 0.276 107 C C 3.266 178.265 174.990 0.015 0.000 1.222 107 C CA 1.612 60.634 59.018 0.006 0.000 1.746 107 C CB -0.844 26.911 27.740 0.025 0.000 2.039 107 C HN 0.491 nan 8.230 nan 0.000 0.470 108 S N 0.253 115.965 115.700 0.020 0.000 2.368 108 S HA -0.167 4.187 4.470 -0.193 0.000 0.225 108 S C 1.648 176.266 174.600 0.030 0.000 1.030 108 S CA 1.255 59.473 58.200 0.031 0.000 0.999 108 S CB -0.449 62.768 63.200 0.027 0.000 0.844 108 S HN 0.539 nan 8.310 nan 0.000 0.459 109 L N 1.739 122.960 121.223 -0.003 0.000 2.079 109 L HA -0.046 4.178 4.340 -0.193 0.000 0.210 109 L C 1.917 178.806 176.870 0.031 0.000 1.081 109 L CA 1.532 56.360 54.840 -0.019 0.000 0.752 109 L CB -0.561 41.427 42.059 -0.119 0.000 0.896 109 L HN 0.257 nan 8.230 nan 0.000 0.433 110 L N -1.359 119.828 121.223 -0.059 0.000 2.093 110 L HA -0.242 3.982 4.340 -0.193 0.000 0.208 110 L C 2.535 179.545 176.870 0.233 0.000 1.085 110 L CA 1.600 56.412 54.840 -0.048 0.000 0.755 110 L CB -1.389 40.542 42.059 -0.214 0.000 0.904 110 L HN 0.437 nan 8.230 nan 0.000 0.435 111 C N -1.069 118.329 119.300 0.164 0.000 2.475 111 C HA -0.029 4.316 4.460 -0.193 0.000 0.279 111 C C 1.020 176.100 174.990 0.150 0.000 1.322 111 C CA -0.090 59.035 59.018 0.178 0.000 1.734 111 C CB -0.392 27.421 27.740 0.121 0.000 2.005 111 C HN 0.417 nan 8.230 nan 0.000 0.495 112 D N 0.247 120.713 120.400 0.111 0.000 2.363 112 D HA 0.290 4.814 4.640 -0.193 0.000 0.258 112 D C -2.367 173.940 176.300 0.011 0.000 1.259 112 D CA -1.103 52.938 54.000 0.068 0.000 0.921 112 D CB 1.111 41.946 40.800 0.057 0.000 1.201 112 D HN 0.158 nan 8.370 nan 0.000 0.524 113 P HA 0.069 nan 4.420 nan 0.000 0.271 113 P C -0.555 176.596 177.300 -0.249 0.000 1.244 113 P CA -0.298 62.657 63.100 -0.242 0.000 0.793 113 P CB 0.741 31.942 31.700 -0.832 0.000 0.984 114 N N 1.121 119.707 118.700 -0.190 0.000 2.976 114 N HA 0.130 4.755 4.740 -0.193 0.000 0.255 114 N C -1.504 173.909 175.510 -0.162 0.000 1.312 114 N CA -1.983 50.993 53.050 -0.124 0.000 0.897 114 N CB 0.788 39.242 38.487 -0.056 0.000 1.184 114 N HN 0.187 nan 8.380 nan 0.000 0.497 115 P HA -0.129 nan 4.420 nan 0.000 0.226 115 P C 0.387 177.650 177.300 -0.061 0.000 1.146 115 P CA 1.059 64.068 63.100 -0.151 0.000 0.773 115 P CB 0.256 31.941 31.700 -0.025 0.000 0.772 116 D N -0.556 119.819 120.400 -0.042 0.000 2.289 116 D HA -0.064 4.460 4.640 -0.193 0.000 0.207 116 D C 0.000 176.284 176.300 -0.028 0.000 0.966 116 D CA 0.494 54.480 54.000 -0.023 0.000 0.868 116 D CB -0.590 40.203 40.800 -0.012 0.000 0.943 116 D HN 0.123 nan 8.370 nan 0.000 0.514 117 D N 1.961 122.338 120.400 -0.039 0.000 2.551 117 D HA 0.233 4.757 4.640 -0.193 0.000 0.294 117 D C -2.409 173.863 176.300 -0.047 0.000 1.201 117 D CA -1.513 52.467 54.000 -0.033 0.000 0.941 117 D CB 1.418 42.203 40.800 -0.026 0.000 0.995 117 D HN 0.109 nan 8.370 nan 0.000 0.502 118 P HA 0.076 nan 4.420 nan 0.000 0.279 118 P C 0.186 177.456 177.300 -0.050 0.000 1.239 118 P CA -0.590 62.472 63.100 -0.063 0.000 0.789 118 P CB 2.212 33.876 31.700 -0.060 0.000 0.933 119 L N 3.823 125.012 121.223 -0.057 0.000 2.463 119 L HA 0.173 4.397 4.340 -0.193 0.000 0.219 119 L C 0.385 177.225 176.870 -0.050 0.000 1.088 119 L CA 0.888 55.699 54.840 -0.048 0.000 0.849 119 L CB 0.461 42.488 42.059 -0.053 0.000 1.012 119 L HN 0.103 nan 8.230 nan 0.000 0.468 120 V N 0.671 120.543 119.914 -0.069 0.000 2.385 120 V HA 0.285 4.289 4.120 -0.193 0.000 0.277 120 V C -1.600 174.455 176.094 -0.066 0.000 1.012 120 V CA -1.052 61.206 62.300 -0.070 0.000 0.832 120 V CB 1.109 32.864 31.823 -0.114 0.000 1.028 120 V HN 0.007 nan 8.190 nan 0.000 0.436 121 P HA -0.242 nan 4.420 nan 0.000 0.217 121 P C 1.654 178.946 177.300 -0.013 0.000 1.162 121 P CA 1.404 64.491 63.100 -0.022 0.000 0.901 121 P CB 0.520 32.215 31.700 -0.007 0.000 0.793 122 E N -0.537 119.661 120.200 -0.003 0.000 2.110 122 E HA -0.149 4.085 4.350 -0.193 0.000 0.193 122 E C 1.861 178.475 176.600 0.023 0.000 0.988 122 E CA 1.140 57.553 56.400 0.022 0.000 0.804 122 E CB -1.032 28.694 29.700 0.044 0.000 0.745 122 E HN 0.192 nan 8.360 nan 0.000 0.458 123 I N 0.000 120.537 120.570 -0.056 0.000 2.315 123 I HA -0.207 3.847 4.170 -0.193 0.000 0.248 123 I C 2.294 178.404 176.117 -0.010 0.000 1.117 123 I CA 0.874 62.094 61.300 -0.133 0.000 1.404 123 I CB -0.381 37.330 38.000 -0.482 0.000 1.071 123 I HN 0.158 nan 8.210 nan 0.000 0.419 124 A N 0.815 123.605 122.820 -0.050 0.000 1.902 124 A HA -0.217 3.987 4.320 -0.193 0.000 0.217 124 A C 2.462 180.078 177.584 0.053 0.000 1.181 124 A CA 1.464 53.480 52.037 -0.035 0.000 0.623 124 A CB -0.559 18.407 19.000 -0.056 0.000 0.818 124 A HN 0.303 nan 8.150 nan 0.000 0.443 125 R N -0.298 120.230 120.500 0.048 0.000 2.070 125 R HA -0.109 4.115 4.340 -0.193 0.000 0.232 125 R C 2.003 178.354 176.300 0.085 0.000 1.138 125 R CA 1.767 57.900 56.100 0.056 0.000 0.936 125 R CB -0.372 29.953 30.300 0.041 0.000 0.839 125 R HN 0.455 nan 8.270 nan 0.000 0.429 126 I N 0.453 121.099 120.570 0.128 0.000 2.151 126 I HA -0.337 3.717 4.170 -0.193 0.000 0.243 126 I C 2.310 178.536 176.117 0.181 0.000 1.080 126 I CA 1.503 62.902 61.300 0.165 0.000 1.339 126 I CB -1.487 36.667 38.000 0.256 0.000 1.039 126 I HN 0.295 nan 8.210 nan 0.000 0.409 127 Y N 2.047 122.396 120.300 0.080 0.000 2.081 127 Y HA -0.289 4.150 4.550 -0.185 0.000 0.280 127 Y C 2.723 178.528 175.900 -0.158 0.000 1.163 127 Y CA 2.091 60.084 58.100 -0.180 0.000 1.135 127 Y CB -0.283 37.904 38.460 -0.456 0.000 0.970 127 Y HN 0.057 nan 8.280 nan 0.000 0.498 128 K N -1.158 119.240 120.400 -0.003 0.000 2.057 128 K HA -0.120 4.084 4.320 -0.193 0.000 0.206 128 K C 1.979 178.513 176.600 -0.110 0.000 1.050 128 K CA 1.884 58.120 56.287 -0.085 0.000 0.935 128 K CB -0.254 32.258 32.500 0.020 0.000 0.715 128 K HN 0.544 nan 8.250 nan 0.000 0.439 129 T N -2.611 111.911 114.554 -0.053 0.000 3.022 129 T HA 0.019 4.253 4.350 -0.193 0.000 0.250 129 T C 0.399 175.073 174.700 -0.043 0.000 1.060 129 T CA 0.144 62.218 62.100 -0.042 0.000 1.013 129 T CB 0.415 69.276 68.868 -0.011 0.000 0.982 129 T HN -0.112 nan 8.240 nan 0.000 0.508 130 D N 0.465 120.842 120.400 -0.039 0.000 2.978 130 D HA 0.262 4.786 4.640 -0.193 0.000 0.268 130 D C 0.878 177.172 176.300 -0.010 0.000 1.252 130 D CA -0.353 53.634 54.000 -0.022 0.000 0.771 130 D CB 0.436 41.243 40.800 0.012 0.000 1.361 130 D HN 0.105 nan 8.370 nan 0.000 0.558 131 R N 0.309 120.749 120.500 -0.101 0.000 2.200 131 R HA -0.149 4.075 4.340 -0.193 0.000 0.234 131 R C 1.920 178.233 176.300 0.021 0.000 1.127 131 R CA 1.622 57.654 56.100 -0.114 0.000 0.989 131 R CB 0.210 30.321 30.300 -0.316 0.000 0.869 131 R HN 0.510 nan 8.270 nan 0.000 0.459 132 E N 0.977 121.178 120.200 0.002 0.000 2.107 132 E HA -0.164 4.070 4.350 -0.193 0.000 0.191 132 E C 1.449 178.067 176.600 0.030 0.000 0.982 132 E CA 0.878 57.286 56.400 0.014 0.000 0.809 132 E CB -0.028 29.669 29.700 -0.006 0.000 0.756 132 E HN 0.203 nan 8.360 nan 0.000 0.459 133 K N 0.043 120.464 120.400 0.035 0.000 2.057 133 K HA -0.168 4.037 4.320 -0.193 0.000 0.206 133 K C 2.115 178.729 176.600 0.022 0.000 1.050 133 K CA 1.416 57.713 56.287 0.017 0.000 0.935 133 K CB -0.430 32.083 32.500 0.021 0.000 0.715 133 K HN 0.151 nan 8.250 nan 0.000 0.439 134 Y N 2.662 122.962 120.300 -0.001 0.000 2.069 134 Y HA -0.336 4.090 4.550 -0.207 0.000 0.278 134 Y C 1.537 177.449 175.900 0.020 0.000 1.175 134 Y CA 2.083 60.232 58.100 0.083 0.000 1.134 134 Y CB -0.516 38.027 38.460 0.137 0.000 0.965 134 Y HN 0.133 nan 8.280 nan 0.000 0.498 135 N N -0.511 118.301 118.700 0.186 0.000 2.223 135 N HA -0.146 4.478 4.740 -0.193 0.000 0.185 135 N C 1.826 177.276 175.510 -0.100 0.000 1.016 135 N CA 1.184 54.259 53.050 0.041 0.000 0.863 135 N CB -0.157 38.377 38.487 0.078 0.000 0.983 135 N HN 0.357 nan 8.380 nan 0.000 0.429 136 R N 0.588 121.033 120.500 -0.091 0.000 2.066 136 R HA 0.020 4.245 4.340 -0.193 0.000 0.232 136 R C 2.055 178.253 176.300 -0.170 0.000 1.131 136 R CA 0.972 57.012 56.100 -0.100 0.000 0.955 136 R CB -0.295 29.963 30.300 -0.070 0.000 0.851 136 R HN 0.286 nan 8.270 nan 0.000 0.432 137 I N 0.529 120.911 120.570 -0.314 0.000 2.315 137 I HA -0.196 3.858 4.170 -0.193 0.000 0.248 137 I C 2.589 178.338 176.117 -0.614 0.000 1.117 137 I CA 1.021 62.002 61.300 -0.532 0.000 1.404 137 I CB -0.464 36.931 38.000 -1.008 0.000 1.071 137 I HN 0.169 nan 8.210 nan 0.000 0.419 138 A N 0.906 123.381 122.820 -0.575 0.000 1.933 138 A HA -0.227 3.977 4.320 -0.193 0.000 0.218 138 A C 2.501 180.010 177.584 -0.125 0.000 1.175 138 A CA 1.499 53.334 52.037 -0.337 0.000 0.628 138 A CB -0.606 18.105 19.000 -0.483 0.000 0.814 138 A HN 0.320 nan 8.150 nan 0.000 0.444 139 R N -0.172 120.250 120.500 -0.131 0.000 2.075 139 R HA -0.128 4.096 4.340 -0.193 0.000 0.232 139 R C 1.964 178.298 176.300 0.058 0.000 1.126 139 R CA 1.649 57.734 56.100 -0.026 0.000 0.963 139 R CB -0.261 30.015 30.300 -0.041 0.000 0.858 139 R HN 0.697 nan 8.270 nan 0.000 0.435 140 E N -0.651 119.580 120.200 0.051 0.000 2.051 140 E HA -0.217 4.017 4.350 -0.193 0.000 0.192 140 E C 1.675 178.415 176.600 0.233 0.000 0.991 140 E CA 1.524 57.992 56.400 0.115 0.000 0.799 140 E CB -0.173 29.601 29.700 0.123 0.000 0.748 140 E HN 0.412 nan 8.360 nan 0.000 0.449 141 W N 0.668 121.981 121.300 0.023 0.000 2.425 141 W HA -0.056 4.476 4.660 -0.212 0.000 0.277 141 W C 2.258 178.932 176.519 0.258 0.000 1.231 141 W CA 0.911 58.376 57.345 0.200 0.000 1.248 141 W CB -0.823 28.895 29.460 0.430 0.000 1.117 141 W HN 0.007 nan 8.180 nan 0.000 0.568 142 T N -0.103 114.721 114.554 0.450 0.000 2.962 142 T HA -0.156 4.078 4.350 -0.193 0.000 0.270 142 T C 1.781 176.586 174.700 0.174 0.000 1.088 142 T CA 1.133 63.468 62.100 0.391 0.000 1.127 142 T CB -0.008 69.087 68.868 0.378 0.000 0.883 142 T HN 0.177 nan 8.240 nan 0.000 0.493 143 Q N 0.716 120.569 119.800 0.090 0.000 2.089 143 Q HA 0.086 4.310 4.340 -0.193 0.000 0.195 143 Q C 2.295 178.227 176.000 -0.112 0.000 0.963 143 Q CA 0.944 56.742 55.803 -0.008 0.000 0.834 143 Q CB -0.057 28.669 28.738 -0.020 0.000 0.906 143 Q HN 0.433 nan 8.270 nan 0.000 0.452 144 K N -0.442 119.788 120.400 -0.284 0.000 2.155 144 K HA -0.104 4.101 4.320 -0.193 0.000 0.203 144 K C 1.349 177.588 176.600 -0.601 0.000 1.052 144 K CA 1.123 57.048 56.287 -0.604 0.000 0.948 144 K CB 0.228 32.016 32.500 -1.187 0.000 0.728 144 K HN 0.186 nan 8.250 nan 0.000 0.448 145 Y N -2.073 118.256 120.300 0.048 0.000 2.526 145 Y HA 0.307 4.736 4.550 -0.201 0.000 0.265 145 Y C 1.488 177.435 175.900 0.077 0.000 1.092 145 Y CA -0.196 57.948 58.100 0.073 0.000 1.277 145 Y CB 0.329 38.863 38.460 0.125 0.000 1.228 145 Y HN -0.101 nan 8.280 nan 0.000 0.507 146 A N -0.048 122.873 122.820 0.169 0.000 2.423 146 A HA 0.458 4.662 4.320 -0.193 0.000 0.246 146 A C 0.474 178.000 177.584 -0.096 0.000 1.278 146 A CA 0.020 52.012 52.037 -0.073 0.000 0.903 146 A CB -0.341 18.412 19.000 -0.411 0.000 0.997 146 A HN 0.196 nan 8.150 nan 0.000 0.510 147 M N 0.000 119.591 119.600 -0.016 0.000 2.572 147 M HA 0.000 4.364 4.480 -0.193 0.000 0.227 147 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 147 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411