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 1dyh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 I N 2.323 122.962 120.570 0.116 0.000 2.377 2 I HA 0.550 4.721 4.170 0.001 0.000 0.293 2 I C -0.408 175.810 176.117 0.169 0.000 0.987 2 I CA -0.493 60.885 61.300 0.130 0.000 1.185 2 I CB 2.266 40.378 38.000 0.186 0.000 1.341 2 I HN 0.729 nan 8.210 nan 0.000 0.455 3 S N 6.225 122.015 115.700 0.149 0.000 2.536 3 S HA 0.717 5.188 4.470 0.001 0.000 0.298 3 S C -0.857 173.858 174.600 0.192 0.000 1.083 3 S CA -0.634 57.698 58.200 0.221 0.000 0.995 3 S CB 2.085 65.492 63.200 0.346 0.000 1.058 3 S HN 0.206 nan 8.310 nan 0.000 0.488 4 L N 2.140 123.512 121.223 0.248 0.000 2.346 4 L HA 0.670 5.011 4.340 0.001 0.000 0.274 4 L C -0.606 176.415 176.870 0.251 0.000 1.007 4 L CA -0.370 54.635 54.840 0.276 0.000 0.818 4 L CB 1.402 43.648 42.059 0.312 0.000 1.284 4 L HN 0.702 nan 8.230 nan 0.000 0.424 5 I N 2.117 122.841 120.570 0.256 0.000 2.533 5 I HA 0.871 5.042 4.170 0.001 0.000 0.290 5 I C -1.084 175.191 176.117 0.263 0.000 1.056 5 I CA -0.098 61.327 61.300 0.207 0.000 1.057 5 I CB 1.536 39.585 38.000 0.082 0.000 1.240 5 I HN 0.726 nan 8.210 nan 0.000 0.423 6 A N 5.220 128.103 122.820 0.105 0.000 2.612 6 A HA 0.895 5.216 4.320 0.001 0.000 0.293 6 A C -1.758 175.819 177.584 -0.012 0.000 1.075 6 A CA -0.365 51.698 52.037 0.044 0.000 0.680 6 A CB 1.484 20.278 19.000 -0.343 0.000 1.279 6 A HN 1.004 nan 8.150 nan 0.000 0.411 7 A N 1.302 124.157 122.820 0.058 0.000 2.291 7 A HA 0.700 5.020 4.320 0.001 0.000 0.311 7 A C -0.762 176.847 177.584 0.042 0.000 1.224 7 A CA -0.346 51.701 52.037 0.016 0.000 0.821 7 A CB 0.054 19.123 19.000 0.114 0.000 1.172 7 A HN 0.944 nan 8.150 nan 0.000 0.494 8 L N 2.264 123.430 121.223 -0.095 0.000 2.322 8 L HA 0.785 5.126 4.340 0.001 0.000 0.281 8 L C 0.570 177.444 176.870 0.006 0.000 1.014 8 L CA -0.682 54.159 54.840 0.001 0.000 0.815 8 L CB 1.646 43.695 42.059 -0.017 0.000 1.247 8 L HN 0.720 nan 8.230 nan 0.000 0.421 9 A N 2.321 125.224 122.820 0.139 0.000 2.336 9 A HA 0.644 4.964 4.320 0.001 0.000 0.291 9 A C 0.155 177.805 177.584 0.111 0.000 1.266 9 A CA -0.439 51.674 52.037 0.127 0.000 0.891 9 A CB 0.950 20.111 19.000 0.269 0.000 1.366 9 A HN 0.673 nan 8.150 nan 0.000 0.507 10 V N -1.046 118.926 119.914 0.097 0.000 2.694 10 V HA 0.295 4.415 4.120 0.001 0.000 0.306 10 V C -0.150 176.017 176.094 0.121 0.000 1.054 10 V CA 0.975 63.331 62.300 0.094 0.000 1.161 10 V CB -0.188 31.680 31.823 0.075 0.000 0.916 10 V HN 0.944 nan 8.190 nan 0.000 0.490 11 D N 2.594 123.069 120.400 0.125 0.000 3.041 11 D HA -0.220 4.421 4.640 0.001 0.000 0.220 11 D C 0.752 177.214 176.300 0.270 0.000 1.157 11 D CA 1.256 55.357 54.000 0.168 0.000 0.876 11 D CB -1.243 39.664 40.800 0.179 0.000 1.107 11 D HN 1.096 nan 8.370 nan 0.000 0.422 12 R N -2.930 117.712 120.500 0.236 0.000 3.878 12 R HA -0.203 4.138 4.340 0.001 0.000 0.330 12 R C -0.084 176.366 176.300 0.249 0.000 1.186 12 R CA 0.877 57.151 56.100 0.290 0.000 0.885 12 R CB -2.130 28.392 30.300 0.369 0.000 1.377 12 R HN 0.249 nan 8.270 nan 0.000 0.523 13 V N 2.752 122.731 119.914 0.108 0.000 2.637 13 V HA 0.310 4.431 4.120 0.001 0.000 0.296 13 V C 1.075 177.203 176.094 0.056 0.000 1.046 13 V CA 0.401 62.639 62.300 -0.102 0.000 1.066 13 V CB 0.841 32.608 31.823 -0.094 0.000 0.968 13 V HN 0.293 nan 8.190 nan 0.000 0.483 14 I N 1.291 121.886 120.570 0.041 0.000 3.108 14 I HA 0.900 5.071 4.170 0.001 0.000 0.312 14 I C 0.526 176.672 176.117 0.047 0.000 1.095 14 I CA -1.060 60.320 61.300 0.134 0.000 1.000 14 I CB 2.028 40.185 38.000 0.262 0.000 1.229 14 I HN 0.625 nan 8.210 nan 0.000 0.454 15 G N 1.366 110.196 108.800 0.050 0.000 2.491 15 G HA2 0.297 4.258 3.960 0.001 0.000 0.242 15 G HA3 0.297 4.258 3.960 0.001 0.000 0.242 15 G C -0.090 174.800 174.900 -0.017 0.000 1.266 15 G CA -0.458 44.624 45.100 -0.030 0.000 0.844 15 G HN 0.891 nan 8.290 nan 0.000 0.571 16 M N 0.592 120.151 119.600 -0.069 0.000 2.940 16 M HA 0.295 4.775 4.480 0.001 0.000 0.248 16 M C 1.789 177.983 176.300 -0.175 0.000 1.379 16 M CA 1.073 56.308 55.300 -0.108 0.000 1.262 16 M CB 0.492 33.027 32.600 -0.107 0.000 1.201 16 M HN 0.723 nan 8.290 nan 0.000 0.553 17 E N -0.693 119.427 120.200 -0.134 0.000 3.293 17 E HA 0.153 4.503 4.350 0.001 0.000 0.218 17 E C -0.289 176.279 176.600 -0.053 0.000 1.112 17 E CA -0.194 56.150 56.400 -0.093 0.000 1.642 17 E CB 0.448 30.089 29.700 -0.100 0.000 1.630 17 E HN 0.425 nan 8.360 nan 0.000 0.820 18 N N 0.935 119.589 118.700 -0.075 0.000 2.503 18 N HA 0.343 5.084 4.740 0.001 0.000 0.267 18 N C -0.508 174.927 175.510 -0.125 0.000 1.214 18 N CA -0.023 52.976 53.050 -0.085 0.000 0.959 18 N CB 1.175 39.612 38.487 -0.083 0.000 1.142 18 N HN 0.268 nan 8.380 nan 0.000 0.455 19 A N 2.034 124.773 122.820 -0.136 0.000 2.466 19 A HA 0.136 4.457 4.320 0.001 0.000 0.238 19 A C 0.311 177.720 177.584 -0.291 0.000 1.074 19 A CA -0.091 51.830 52.037 -0.193 0.000 0.774 19 A CB 0.197 19.097 19.000 -0.167 0.000 1.015 19 A HN 0.547 nan 8.150 nan 0.000 0.498 20 M N 2.583 121.897 119.600 -0.477 0.000 2.238 20 M HA 0.203 4.684 4.480 0.001 0.000 0.347 20 M C -1.947 173.863 176.300 -0.817 0.000 1.173 20 M CA -2.276 52.526 55.300 -0.829 0.000 1.147 20 M CB -0.019 31.642 32.600 -1.565 0.000 1.547 20 M HN 0.378 nan 8.290 nan 0.000 0.455 21 P HA 0.191 nan 4.420 nan 0.000 0.230 21 P C -1.531 175.750 177.300 -0.031 0.000 1.791 21 P CA 0.107 63.058 63.100 -0.248 0.000 1.020 21 P CB -0.823 30.818 31.700 -0.099 0.000 1.977 22 W N -0.135 121.170 121.300 0.008 0.000 3.005 22 W HA 0.585 5.246 4.660 0.001 0.000 0.343 22 W C -1.928 174.611 176.519 0.033 0.000 1.243 22 W CA -1.298 56.083 57.345 0.060 0.000 1.186 22 W CB 0.140 29.533 29.460 -0.110 0.000 1.453 22 W HN -0.042 nan 8.180 nan 0.000 0.575 23 N N 1.075 120.026 118.700 0.418 0.000 2.594 23 N HA 0.487 5.228 4.740 0.001 0.000 0.280 23 N C -2.026 173.564 175.510 0.133 0.000 1.156 23 N CA -0.438 52.749 53.050 0.227 0.000 0.831 23 N CB 0.861 39.425 38.487 0.130 0.000 1.379 23 N HN 0.639 nan 8.380 nan 0.000 0.536 24 L N 4.847 126.111 121.223 0.069 0.000 2.488 24 L HA 0.455 4.796 4.340 0.001 0.000 0.250 24 L C -1.629 175.173 176.870 -0.114 0.000 1.280 24 L CA -1.583 53.177 54.840 -0.133 0.000 0.929 24 L CB 1.617 43.455 42.059 -0.369 0.000 1.200 24 L HN 0.351 nan 8.230 nan 0.000 0.495 25 P HA -0.202 nan 4.420 nan 0.000 0.216 25 P C 1.576 178.856 177.300 -0.033 0.000 1.150 25 P CA 1.345 64.430 63.100 -0.025 0.000 0.837 25 P CB 0.411 32.108 31.700 -0.006 0.000 0.786 26 A N -0.007 122.754 122.820 -0.097 0.000 1.933 26 A HA -0.239 4.082 4.320 0.001 0.000 0.218 26 A C 2.191 179.799 177.584 0.040 0.000 1.175 26 A CA 2.229 54.238 52.037 -0.046 0.000 0.628 26 A CB -1.610 17.313 19.000 -0.128 0.000 0.814 26 A HN 0.200 nan 8.150 nan 0.000 0.444 27 D N -0.483 119.843 120.400 -0.123 0.000 2.149 27 D HA -0.059 4.581 4.640 0.001 0.000 0.201 27 D C 1.782 178.208 176.300 0.210 0.000 0.972 27 D CA 0.856 54.898 54.000 0.070 0.000 0.835 27 D CB -0.168 40.535 40.800 -0.162 0.000 0.966 27 D HN 0.404 nan 8.370 nan 0.000 0.476 28 L N -0.055 121.235 121.223 0.111 0.000 2.141 28 L HA -0.019 4.322 4.340 0.001 0.000 0.209 28 L C 2.483 179.470 176.870 0.195 0.000 1.094 28 L CA 0.943 55.868 54.840 0.143 0.000 0.763 28 L CB -0.392 41.701 42.059 0.057 0.000 0.908 28 L HN 0.102 nan 8.230 nan 0.000 0.437 29 A N -0.260 122.643 122.820 0.138 0.000 1.930 29 A HA -0.250 4.071 4.320 0.001 0.000 0.217 29 A C 2.140 179.784 177.584 0.101 0.000 1.175 29 A CA 1.209 53.306 52.037 0.100 0.000 0.627 29 A CB -0.846 18.202 19.000 0.081 0.000 0.815 29 A HN 0.711 nan 8.150 nan 0.000 0.443 30 W N -0.216 121.037 121.300 -0.078 0.000 2.381 30 W HA -0.197 4.463 4.660 0.001 0.000 0.301 30 W C 1.755 178.188 176.519 -0.144 0.000 1.205 30 W CA 1.569 58.775 57.345 -0.231 0.000 1.285 30 W CB -0.603 28.541 29.460 -0.526 0.000 1.133 30 W HN 0.385 nan 8.180 nan 0.000 0.521 31 F N 2.394 122.338 119.950 -0.009 0.000 2.102 31 F HA -0.166 4.362 4.527 0.001 0.000 0.298 31 F C 2.682 178.354 175.800 -0.215 0.000 1.105 31 F CA 2.963 60.883 58.000 -0.134 0.000 1.239 31 F CB -0.767 38.242 39.000 0.014 0.000 0.991 31 F HN -0.211 nan 8.300 nan 0.000 0.474 32 K N 0.489 120.882 120.400 -0.012 0.000 2.026 32 K HA -0.259 4.062 4.320 0.001 0.000 0.208 32 K C 2.516 178.947 176.600 -0.282 0.000 1.048 32 K CA 1.677 57.885 56.287 -0.131 0.000 0.929 32 K CB -0.403 32.114 32.500 0.028 0.000 0.713 32 K HN 0.294 nan 8.250 nan 0.000 0.439 33 R N 0.399 120.744 120.500 -0.259 0.000 2.105 33 R HA -0.118 4.223 4.340 0.001 0.000 0.239 33 R C 1.353 177.397 176.300 -0.427 0.000 1.135 33 R CA 1.782 57.709 56.100 -0.288 0.000 0.967 33 R CB -0.163 29.994 30.300 -0.237 0.000 0.861 33 R HN 0.264 nan 8.270 nan 0.000 0.442 34 N N -0.397 117.919 118.700 -0.640 0.000 2.422 34 N HA -0.047 4.694 4.740 0.001 0.000 0.181 34 N C 0.772 175.850 175.510 -0.720 0.000 1.080 34 N CA 1.456 54.032 53.050 -0.791 0.000 0.893 34 N CB 0.740 38.498 38.487 -1.216 0.000 0.973 34 N HN 0.470 nan 8.380 nan 0.000 0.456 35 T N -2.805 111.348 114.554 -0.668 0.000 2.975 35 T HA 0.211 4.562 4.350 0.001 0.000 0.257 35 T C 0.628 175.108 174.700 -0.367 0.000 1.003 35 T CA -0.400 61.355 62.100 -0.575 0.000 0.932 35 T CB 0.198 68.605 68.868 -0.770 0.000 1.087 35 T HN -0.153 nan 8.240 nan 0.000 0.512 36 L N 3.245 124.280 121.223 -0.314 0.000 2.559 36 L HA 0.172 4.512 4.340 0.001 0.000 0.282 36 L C 0.268 177.039 176.870 -0.164 0.000 1.232 36 L CA 1.328 56.049 54.840 -0.199 0.000 0.885 36 L CB -0.388 41.574 42.059 -0.162 0.000 1.131 36 L HN 0.320 nan 8.230 nan 0.000 0.498 37 D N 1.412 121.739 120.400 -0.122 0.000 3.076 37 D HA -0.201 4.440 4.640 0.001 0.000 0.218 37 D C -0.148 176.088 176.300 -0.106 0.000 1.156 37 D CA 1.057 54.997 54.000 -0.100 0.000 0.921 37 D CB -0.661 40.085 40.800 -0.090 0.000 1.113 37 D HN 0.613 nan 8.370 nan 0.000 0.418 38 K N -0.310 120.013 120.400 -0.129 0.000 2.395 38 K HA 0.603 4.924 4.320 0.001 0.000 0.245 38 K C -2.727 173.802 176.600 -0.117 0.000 1.017 38 K CA -1.654 54.558 56.287 -0.126 0.000 0.852 38 K CB 2.436 34.838 32.500 -0.163 0.000 1.311 38 K HN -0.208 nan 8.250 nan 0.000 0.452 39 P HA 0.164 nan 4.420 nan 0.000 0.286 39 P C -1.135 176.093 177.300 -0.119 0.000 1.261 39 P CA -0.659 62.381 63.100 -0.099 0.000 0.821 39 P CB 1.048 32.698 31.700 -0.083 0.000 1.013 40 V N 0.584 120.430 119.914 -0.113 0.000 2.588 40 V HA 0.609 4.730 4.120 0.001 0.000 0.304 40 V C -0.501 175.517 176.094 -0.127 0.000 1.042 40 V CA -0.799 61.433 62.300 -0.113 0.000 0.877 40 V CB 1.728 33.511 31.823 -0.066 0.000 0.996 40 V HN 0.305 nan 8.190 nan 0.000 0.425 41 I N 6.616 127.086 120.570 -0.166 0.000 2.354 41 I HA 0.649 4.820 4.170 0.001 0.000 0.292 41 I C 0.065 176.084 176.117 -0.162 0.000 0.989 41 I CA -0.447 60.734 61.300 -0.199 0.000 1.188 41 I CB 1.726 39.516 38.000 -0.350 0.000 1.342 41 I HN 0.892 nan 8.210 nan 0.000 0.457 42 M N 4.392 123.920 119.600 -0.119 0.000 2.664 42 M HA 0.792 5.273 4.480 0.001 0.000 0.279 42 M C -0.616 175.655 176.300 -0.047 0.000 1.275 42 M CA -0.616 54.639 55.300 -0.076 0.000 0.829 42 M CB 2.136 34.729 32.600 -0.011 0.000 1.727 42 M HN 0.461 nan 8.290 nan 0.000 0.459 43 G N 0.442 109.238 108.800 -0.006 0.000 2.535 43 G HA2 0.445 4.406 3.960 0.001 0.000 0.303 43 G HA3 0.445 4.406 3.960 0.001 0.000 0.303 43 G C 0.091 175.037 174.900 0.076 0.000 1.237 43 G CA -0.608 44.517 45.100 0.041 0.000 0.986 43 G HN 0.983 nan 8.290 nan 0.000 0.494 44 R N -1.332 119.207 120.500 0.065 0.000 2.120 44 R HA -0.061 4.280 4.340 0.001 0.000 0.234 44 R C 2.125 178.455 176.300 0.049 0.000 1.123 44 R CA 1.816 57.964 56.100 0.081 0.000 0.975 44 R CB -0.475 29.848 30.300 0.038 0.000 0.866 44 R HN 0.771 nan 8.270 nan 0.000 0.446 45 H N -1.505 117.640 119.070 0.126 0.000 2.395 45 H HA 0.009 4.565 4.556 0.001 0.000 0.299 45 H C 1.782 177.149 175.328 0.065 0.000 1.070 45 H CA 1.911 58.008 56.048 0.083 0.000 1.356 45 H CB 0.070 29.859 29.762 0.045 0.000 1.401 45 H HN 0.169 nan 8.280 nan 0.000 0.524 46 T N 0.701 115.359 114.554 0.173 0.000 2.746 46 T HA -0.219 4.132 4.350 0.001 0.000 0.267 46 T C 1.771 176.542 174.700 0.118 0.000 1.039 46 T CA 1.168 63.329 62.100 0.103 0.000 1.142 46 T CB -0.385 68.522 68.868 0.065 0.000 0.866 46 T HN 0.572 nan 8.240 nan 0.000 0.444 47 W N 2.395 123.673 121.300 -0.037 0.000 2.338 47 W HA -0.174 4.487 4.660 0.001 0.000 0.304 47 W C 1.695 178.203 176.519 -0.019 0.000 1.212 47 W CA 1.232 58.544 57.345 -0.054 0.000 1.264 47 W CB -0.018 29.394 29.460 -0.079 0.000 1.142 47 W HN 0.287 nan 8.180 nan 0.000 0.512 48 E N 0.199 120.319 120.200 -0.133 0.000 2.150 48 E HA -0.138 4.213 4.350 0.001 0.000 0.193 48 E C 2.217 178.698 176.600 -0.198 0.000 0.985 48 E CA 1.268 57.523 56.400 -0.241 0.000 0.814 48 E CB -0.674 28.997 29.700 -0.048 0.000 0.752 48 E HN 0.184 nan 8.360 nan 0.000 0.466 49 S N 0.952 116.589 115.700 -0.106 0.000 2.383 49 S HA -0.040 4.430 4.470 0.001 0.000 0.227 49 S C 2.108 176.616 174.600 -0.153 0.000 1.026 49 S CA 0.569 58.707 58.200 -0.103 0.000 0.981 49 S CB -0.106 63.057 63.200 -0.062 0.000 0.818 49 S HN 0.192 nan 8.310 nan 0.000 0.472 50 I N 0.463 120.924 120.570 -0.182 0.000 2.202 50 I HA -0.052 4.119 4.170 0.001 0.000 0.242 50 I C 2.112 178.064 176.117 -0.276 0.000 1.091 50 I CA 1.021 62.203 61.300 -0.197 0.000 1.368 50 I CB -0.579 37.342 38.000 -0.131 0.000 1.058 50 I HN 0.495 nan 8.210 nan 0.000 0.410 51 G N 1.700 110.222 108.800 -0.463 0.000 2.179 51 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 51 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 51 G C 0.264 174.892 174.900 -0.452 0.000 0.977 51 G CA 0.405 45.234 45.100 -0.452 0.000 0.641 51 G HN 0.612 nan 8.290 nan 0.000 0.533 52 R N -2.253 117.951 120.500 -0.494 0.000 3.062 52 R HA 0.490 4.830 4.340 0.001 0.000 0.279 52 R C -3.446 172.816 176.300 -0.063 0.000 1.003 52 R CA -1.433 54.525 56.100 -0.236 0.000 0.872 52 R CB -0.499 29.743 30.300 -0.097 0.000 1.280 52 R HN 0.046 nan 8.270 nan 0.000 0.516 53 P HA 0.040 nan 4.420 nan 0.000 0.265 53 P C -0.482 176.879 177.300 0.102 0.000 1.193 53 P CA -0.101 63.129 63.100 0.216 0.000 0.765 53 P CB 0.431 32.229 31.700 0.163 0.000 0.823 54 L N 5.677 126.961 121.223 0.102 0.000 2.410 54 L HA 0.236 4.577 4.340 0.001 0.000 0.273 54 L C -1.824 175.071 176.870 0.041 0.000 1.144 54 L CA -1.778 53.106 54.840 0.074 0.000 0.863 54 L CB 0.094 42.217 42.059 0.106 0.000 1.140 54 L HN 0.248 nan 8.230 nan 0.000 0.463 55 P HA 0.151 nan 4.420 nan 0.000 0.275 55 P C 0.648 177.942 177.300 -0.009 0.000 1.228 55 P CA 0.029 63.134 63.100 0.009 0.000 0.786 55 P CB 1.057 32.761 31.700 0.006 0.000 0.927 56 G N 0.974 109.763 108.800 -0.018 0.000 2.153 56 G HA2 -0.265 3.695 3.960 0.001 0.000 0.252 56 G HA3 -0.265 3.695 3.960 0.001 0.000 0.252 56 G C 0.105 174.975 174.900 -0.051 0.000 0.994 56 G CA -0.034 45.045 45.100 -0.035 0.000 0.698 56 G HN 0.632 nan 8.290 nan 0.000 0.521 57 R N -0.845 119.629 120.500 -0.043 0.000 2.771 57 R HA 0.571 4.912 4.340 0.001 0.000 0.274 57 R C -0.235 176.034 176.300 -0.053 0.000 0.987 57 R CA -0.927 55.138 56.100 -0.060 0.000 0.908 57 R CB 1.455 31.715 30.300 -0.065 0.000 1.213 57 R HN 0.143 nan 8.270 nan 0.000 0.468 58 K N 1.903 122.263 120.400 -0.066 0.000 2.285 58 K HA 0.198 4.519 4.320 0.001 0.000 0.286 58 K C -0.833 175.715 176.600 -0.087 0.000 1.072 58 K CA -0.192 56.053 56.287 -0.070 0.000 0.913 58 K CB 0.517 32.976 32.500 -0.069 0.000 1.067 58 K HN 0.497 nan 8.250 nan 0.000 0.479 59 N N 5.986 124.625 118.700 -0.101 0.000 2.420 59 N HA 0.198 4.939 4.740 0.001 0.000 0.249 59 N C -0.774 174.588 175.510 -0.247 0.000 1.033 59 N CA -0.249 52.715 53.050 -0.143 0.000 0.944 59 N CB 0.944 39.360 38.487 -0.119 0.000 1.113 59 N HN 0.441 nan 8.380 nan 0.000 0.502 60 I N 3.571 124.001 120.570 -0.233 0.000 2.378 60 I HA 0.327 4.498 4.170 0.001 0.000 0.291 60 I C -0.577 175.349 176.117 -0.317 0.000 0.992 60 I CA -0.851 60.291 61.300 -0.263 0.000 1.154 60 I CB 1.440 39.347 38.000 -0.155 0.000 1.315 60 I HN 0.218 nan 8.210 nan 0.000 0.448 61 I N 7.206 127.493 120.570 -0.472 0.000 2.339 61 I HA 0.333 4.503 4.170 0.001 0.000 0.290 61 I C -0.181 175.838 176.117 -0.163 0.000 0.994 61 I CA -0.981 60.045 61.300 -0.457 0.000 1.191 61 I CB 1.267 38.658 38.000 -1.015 0.000 1.343 61 I HN 0.453 nan 8.210 nan 0.000 0.458 62 L N 5.920 127.114 121.223 -0.049 0.000 2.260 62 L HA 0.581 4.921 4.340 0.001 0.000 0.289 62 L C -0.000 176.918 176.870 0.081 0.000 1.057 62 L CA 0.173 55.045 54.840 0.053 0.000 0.811 62 L CB 0.746 42.869 42.059 0.107 0.000 1.184 62 L HN 0.840 nan 8.230 nan 0.000 0.429 63 S N 1.948 117.715 115.700 0.112 0.000 2.565 63 S HA 0.160 4.631 4.470 0.001 0.000 0.274 63 S C 0.271 174.919 174.600 0.080 0.000 1.144 63 S CA -0.392 57.874 58.200 0.110 0.000 0.849 63 S CB 1.897 65.187 63.200 0.151 0.000 1.103 63 S HN 0.527 nan 8.310 nan 0.000 0.455 64 S N 1.346 117.076 115.700 0.050 0.000 2.453 64 S HA 0.039 4.510 4.470 0.001 0.000 0.231 64 S C 1.007 175.607 174.600 0.000 0.000 1.005 64 S CA 0.806 59.021 58.200 0.025 0.000 0.949 64 S CB -0.259 62.954 63.200 0.021 0.000 0.774 64 S HN 0.682 nan 8.310 nan 0.000 0.510 65 Q N 0.678 120.475 119.800 -0.006 0.000 2.370 65 Q HA 0.373 4.714 4.340 0.001 0.000 0.186 65 Q C -1.558 174.345 176.000 -0.162 0.000 1.093 65 Q CA -1.014 54.749 55.803 -0.067 0.000 1.142 65 Q CB -1.209 27.489 28.738 -0.065 0.000 1.175 65 Q HN 0.198 nan 8.270 nan 0.000 0.625 66 P HA 0.388 nan 4.420 nan 0.000 0.300 66 P C -0.022 176.714 177.300 -0.939 0.000 1.326 66 P CA -0.212 62.621 63.100 -0.444 0.000 0.844 66 P CB 0.730 nan 31.700 nan 0.000 0.992 67 G N 1.451 109.488 108.800 -1.270 0.000 2.624 67 G HA2 0.375 4.335 3.960 0.001 0.000 0.292 67 G HA3 0.375 4.335 3.960 0.001 0.000 0.292 67 G C 1.136 175.333 174.900 -1.173 0.000 0.777 67 G CA 1.002 44.603 45.100 -2.500 0.000 1.883 67 G HN 0.861 nan 8.290 nan 0.000 0.505 68 T N 1.230 115.256 114.554 -0.879 0.000 2.720 68 T HA -0.112 4.239 4.350 0.001 0.000 0.268 68 T C 1.109 175.829 174.700 0.033 0.000 1.037 68 T CA 1.390 63.362 62.100 -0.213 0.000 1.144 68 T CB -0.038 68.832 68.868 0.003 0.000 0.864 68 T HN 0.448 nan 8.240 nan 0.000 0.444 69 D N 0.354 120.944 120.400 0.316 0.000 2.163 69 D HA 0.146 4.787 4.640 0.001 0.000 0.248 69 D C 0.291 176.822 176.300 0.385 0.000 1.035 69 D CA -0.358 53.871 54.000 0.381 0.000 0.872 69 D CB 1.347 42.454 40.800 0.513 0.000 1.183 69 D HN 0.490 nan 8.370 nan 0.000 0.445 70 D N 2.373 122.902 120.400 0.214 0.000 2.333 70 D HA -0.074 4.566 4.640 0.001 0.000 0.208 70 D C 1.000 177.361 176.300 0.102 0.000 0.984 70 D CA 0.076 54.167 54.000 0.151 0.000 0.873 70 D CB 0.241 41.095 40.800 0.091 0.000 0.935 70 D HN 0.323 nan 8.370 nan 0.000 0.521 71 R N 0.958 121.516 120.500 0.096 0.000 2.235 71 R HA 0.066 4.407 4.340 0.001 0.000 0.213 71 R C 1.293 177.575 176.300 -0.031 0.000 1.059 71 R CA 0.498 56.628 56.100 0.049 0.000 0.997 71 R CB 0.008 30.359 30.300 0.085 0.000 0.884 71 R HN 0.231 nan 8.270 nan 0.000 0.462 72 V N -3.362 116.471 119.914 -0.135 0.000 3.204 72 V HA 0.515 4.636 4.120 0.001 0.000 0.316 72 V C -0.140 175.749 176.094 -0.341 0.000 1.160 72 V CA -0.977 61.125 62.300 -0.330 0.000 1.044 72 V CB 2.045 33.467 31.823 -0.668 0.000 1.136 72 V HN -0.193 nan 8.190 nan 0.000 0.455 73 T N 1.246 115.569 114.554 -0.386 0.000 2.771 73 T HA 0.505 4.856 4.350 0.001 0.000 0.281 73 T C -1.247 173.236 174.700 -0.362 0.000 0.982 73 T CA 0.286 62.243 62.100 -0.238 0.000 0.978 73 T CB 0.635 69.419 68.868 -0.141 0.000 0.930 73 T HN 0.674 nan 8.240 nan 0.000 0.447 74 W N 3.881 125.099 121.300 -0.138 0.000 2.349 74 W HA 0.576 5.236 4.660 0.001 0.000 0.309 74 W C -0.023 176.445 176.519 -0.085 0.000 1.083 74 W CA -0.745 56.517 57.345 -0.139 0.000 1.224 74 W CB 0.957 30.332 29.460 -0.143 0.000 1.256 74 W HN 0.512 nan 8.180 nan 0.000 0.461 75 V N -0.023 119.970 119.914 0.131 0.000 2.960 75 V HA 0.896 5.016 4.120 0.001 0.000 0.315 75 V C 0.127 176.277 176.094 0.093 0.000 1.087 75 V CA -0.796 61.558 62.300 0.090 0.000 0.982 75 V CB 1.332 33.187 31.823 0.053 0.000 1.039 75 V HN 0.501 nan 8.190 nan 0.000 0.437 76 K N 0.511 120.951 120.400 0.067 0.000 2.355 76 K HA 0.656 4.976 4.320 0.001 0.000 0.198 76 K C 0.802 177.428 176.600 0.045 0.000 1.039 76 K CA 0.716 57.035 56.287 0.054 0.000 1.075 76 K CB -0.087 32.435 32.500 0.036 0.000 0.870 76 K HN 1.595 nan 8.250 nan 0.000 0.540 77 S N -2.106 113.621 115.700 0.045 0.000 2.638 77 S HA 0.460 4.930 4.470 0.001 0.000 0.274 77 S C 0.881 175.506 174.600 0.041 0.000 1.157 77 S CA 0.072 58.289 58.200 0.030 0.000 0.826 77 S CB 1.544 64.752 63.200 0.013 0.000 1.139 77 S HN 0.024 nan 8.310 nan 0.000 0.474 78 V N 1.402 121.308 119.914 -0.014 0.000 2.343 78 V HA -0.129 3.991 4.120 0.001 0.000 0.247 78 V C 2.056 178.170 176.094 0.034 0.000 1.051 78 V CA 2.414 64.688 62.300 -0.044 0.000 1.036 78 V CB -0.908 30.728 31.823 -0.311 0.000 0.654 78 V HN 0.896 nan 8.190 nan 0.000 0.451 79 D N -0.347 120.055 120.400 0.002 0.000 2.097 79 D HA -0.174 4.467 4.640 0.001 0.000 0.195 79 D C 2.210 178.537 176.300 0.045 0.000 0.989 79 D CA 1.325 55.338 54.000 0.022 0.000 0.827 79 D CB -0.157 40.647 40.800 0.006 0.000 0.966 79 D HN 0.502 nan 8.370 nan 0.000 0.456 80 E N 0.229 120.455 120.200 0.042 0.000 2.085 80 E HA -0.157 4.194 4.350 0.001 0.000 0.194 80 E C 2.017 178.651 176.600 0.058 0.000 0.994 80 E CA 1.134 57.560 56.400 0.044 0.000 0.801 80 E CB -0.019 29.706 29.700 0.042 0.000 0.743 80 E HN 0.213 nan 8.360 nan 0.000 0.453 81 A N 0.683 123.559 122.820 0.093 0.000 1.877 81 A HA -0.194 4.127 4.320 0.001 0.000 0.216 81 A C 2.147 179.790 177.584 0.099 0.000 1.186 81 A CA 1.335 53.435 52.037 0.105 0.000 0.620 81 A CB -0.648 18.487 19.000 0.225 0.000 0.822 81 A HN 0.218 nan 8.150 nan 0.000 0.443 82 I N -0.094 120.563 120.570 0.145 0.000 2.163 82 I HA -0.308 3.862 4.170 0.001 0.000 0.243 82 I C 2.981 179.134 176.117 0.060 0.000 1.085 82 I CA 1.193 62.564 61.300 0.118 0.000 1.347 82 I CB -0.450 37.637 38.000 0.144 0.000 1.044 82 I HN 0.352 nan 8.210 nan 0.000 0.408 83 A N 0.856 123.706 122.820 0.049 0.000 1.908 83 A HA -0.194 4.127 4.320 0.001 0.000 0.218 83 A C 2.545 180.140 177.584 0.017 0.000 1.181 83 A CA 1.921 53.975 52.037 0.029 0.000 0.627 83 A CB -0.917 18.099 19.000 0.026 0.000 0.818 83 A HN 0.454 nan 8.150 nan 0.000 0.445 84 A N -1.120 121.710 122.820 0.015 0.000 2.024 84 A HA -0.182 4.139 4.320 0.001 0.000 0.220 84 A C 2.161 179.737 177.584 -0.012 0.000 1.164 84 A CA 1.721 53.757 52.037 -0.002 0.000 0.643 84 A CB -1.181 17.813 19.000 -0.010 0.000 0.806 84 A HN 0.647 nan 8.150 nan 0.000 0.451 85 C N -1.908 117.388 119.300 -0.007 0.000 2.468 85 C HA 0.435 4.895 4.460 0.001 0.000 0.277 85 C C 1.882 176.864 174.990 -0.013 0.000 1.400 85 C CA 0.122 59.130 59.018 -0.018 0.000 1.770 85 C CB -1.606 26.123 27.740 -0.017 0.000 1.905 85 C HN 1.130 nan 8.230 nan 0.000 0.519 86 G N 0.426 109.224 108.800 -0.003 0.000 2.593 86 G HA2 -0.187 3.774 3.960 0.001 0.000 0.237 86 G HA3 -0.187 3.774 3.960 0.001 0.000 0.237 86 G C -0.842 174.057 174.900 -0.001 0.000 1.312 86 G CA -0.027 45.072 45.100 -0.003 0.000 0.896 86 G HN 0.341 nan 8.290 nan 0.000 0.574 87 D N 1.292 121.690 120.400 -0.004 0.000 2.485 87 D HA 0.471 5.111 4.640 0.001 0.000 0.221 87 D C 0.508 176.804 176.300 -0.008 0.000 1.112 87 D CA 0.597 54.595 54.000 -0.002 0.000 0.911 87 D CB 0.774 41.574 40.800 -0.000 0.000 1.019 87 D HN 0.954 nan 8.370 nan 0.000 0.516 88 V N 1.375 121.284 119.914 -0.008 0.000 3.040 88 V HA 0.540 4.661 4.120 0.001 0.000 0.312 88 V C -1.893 174.195 176.094 -0.009 0.000 1.115 88 V CA -1.509 60.782 62.300 -0.015 0.000 0.998 88 V CB 1.487 33.294 31.823 -0.026 0.000 1.042 88 V HN 0.063 nan 8.190 nan 0.000 0.433 89 P HA 0.091 nan 4.420 nan 0.000 0.217 89 P C 0.101 177.401 177.300 -0.001 0.000 1.151 89 P CA 1.081 64.176 63.100 -0.007 0.000 0.828 89 P CB 0.344 32.035 31.700 -0.014 0.000 0.788 90 E N -0.688 119.504 120.200 -0.014 0.000 2.290 90 E HA 0.463 4.814 4.350 0.001 0.000 0.274 90 E C -1.273 175.308 176.600 -0.031 0.000 0.889 90 E CA -0.616 55.781 56.400 -0.006 0.000 0.760 90 E CB 1.480 31.175 29.700 -0.008 0.000 1.206 90 E HN -0.130 nan 8.360 nan 0.000 0.419 91 I N 4.075 124.634 120.570 -0.018 0.000 2.441 91 I HA 0.348 4.519 4.170 0.001 0.000 0.295 91 I C -0.267 175.805 176.117 -0.074 0.000 0.994 91 I CA -0.962 60.306 61.300 -0.053 0.000 1.144 91 I CB 1.479 39.456 38.000 -0.037 0.000 1.314 91 I HN 0.417 nan 8.210 nan 0.000 0.445 92 M N 6.207 125.733 119.600 -0.124 0.000 2.180 92 M HA 0.383 4.864 4.480 0.001 0.000 0.350 92 M C -0.666 175.552 176.300 -0.137 0.000 1.125 92 M CA -0.733 54.486 55.300 -0.135 0.000 1.031 92 M CB 1.506 33.974 32.600 -0.220 0.000 1.623 92 M HN 0.163 nan 8.290 nan 0.000 0.451 93 V N 5.698 125.558 119.914 -0.089 0.000 2.370 93 V HA 0.318 4.439 4.120 0.001 0.000 0.279 93 V C 1.060 177.193 176.094 0.065 0.000 1.029 93 V CA -0.362 61.847 62.300 -0.151 0.000 0.870 93 V CB 1.158 32.817 31.823 -0.274 0.000 0.984 93 V HN 0.879 nan 8.190 nan 0.000 0.451 94 I N 2.100 122.685 120.570 0.025 0.000 3.904 94 I HA 0.734 4.905 4.170 0.001 0.000 0.333 94 I C 0.756 176.876 176.117 0.005 0.000 1.361 94 I CA 0.201 61.605 61.300 0.175 0.000 1.116 94 I CB -0.097 38.057 38.000 0.257 0.000 1.028 94 I HN 0.756 nan 8.210 nan 0.000 0.398 95 G N 0.554 109.059 108.800 -0.492 0.000 2.592 95 G HA2 0.061 4.021 3.960 0.001 0.000 0.684 95 G HA3 0.061 4.021 3.960 0.001 0.000 0.684 95 G C -0.056 174.626 174.900 -0.363 0.000 1.291 95 G CA -0.616 43.899 45.100 -0.976 0.000 0.891 95 G HN 0.626 nan 8.290 nan 0.000 0.544 96 G N -0.934 107.734 108.800 -0.220 0.000 2.485 96 G HA2 0.587 4.548 3.960 0.001 0.000 0.260 96 G HA3 0.587 4.548 3.960 0.001 0.000 0.260 96 G C 1.681 176.447 174.900 -0.222 0.000 1.459 96 G CA 0.982 45.968 45.100 -0.190 0.000 1.060 96 G HN 1.967 nan 8.290 nan 0.000 0.546 97 G N -0.140 108.702 108.800 0.071 0.000 2.599 97 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 97 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 97 G C 1.879 176.848 174.900 0.116 0.000 1.193 97 G CA 1.078 46.290 45.100 0.187 0.000 0.778 97 G HN 0.421 nan 8.290 nan 0.000 0.589 98 R N -0.021 120.524 120.500 0.076 0.000 2.081 98 R HA -0.013 4.328 4.340 0.001 0.000 0.235 98 R C 2.703 179.055 176.300 0.087 0.000 1.131 98 R CA 1.013 57.160 56.100 0.078 0.000 0.960 98 R CB -1.218 29.128 30.300 0.076 0.000 0.856 98 R HN 0.374 nan 8.270 nan 0.000 0.436 99 V N 0.570 120.518 119.914 0.056 0.000 2.407 99 V HA -0.236 3.885 4.120 0.001 0.000 0.248 99 V C 1.967 178.177 176.094 0.193 0.000 1.055 99 V CA 1.509 63.881 62.300 0.121 0.000 1.049 99 V CB -0.613 31.206 31.823 -0.007 0.000 0.662 99 V HN 0.158 nan 8.190 nan 0.000 0.455 100 Y N 0.707 121.093 120.300 0.143 0.000 2.242 100 Y HA -0.142 4.409 4.550 0.001 0.000 0.291 100 Y C 2.482 178.396 175.900 0.023 0.000 1.137 100 Y CA 1.111 59.256 58.100 0.075 0.000 1.181 100 Y CB -0.584 37.812 38.460 -0.107 0.000 0.989 100 Y HN 0.356 nan 8.280 nan 0.000 0.527 101 E N -0.153 120.138 120.200 0.152 0.000 2.085 101 E HA -0.263 4.088 4.350 0.001 0.000 0.194 101 E C 2.036 178.678 176.600 0.071 0.000 0.994 101 E CA 1.580 58.023 56.400 0.072 0.000 0.801 101 E CB -0.168 29.564 29.700 0.053 0.000 0.743 101 E HN 0.580 nan 8.360 nan 0.000 0.453 102 Q N -0.704 119.138 119.800 0.070 0.000 2.123 102 Q HA -0.081 4.260 4.340 0.001 0.000 0.199 102 Q C 1.421 177.317 176.000 -0.175 0.000 0.966 102 Q CA 1.058 56.816 55.803 -0.075 0.000 0.845 102 Q CB 0.058 28.697 28.738 -0.166 0.000 0.907 102 Q HN 0.261 nan 8.270 nan 0.000 0.439 103 F N -0.371 119.631 119.950 0.087 0.000 2.746 103 F HA 0.078 4.606 4.527 0.001 0.000 0.297 103 F C 1.703 177.584 175.800 0.134 0.000 1.113 103 F CA -0.016 58.047 58.000 0.106 0.000 1.367 103 F CB 0.159 39.233 39.000 0.124 0.000 1.111 103 F HN 0.049 nan 8.300 nan 0.000 0.590 104 L N 1.671 123.061 121.223 0.278 0.000 1.997 104 L HA -0.193 4.148 4.340 0.001 0.000 0.216 104 L C -0.283 176.751 176.870 0.273 0.000 1.074 104 L CA 2.203 57.194 54.840 0.251 0.000 0.763 104 L CB -1.650 40.495 42.059 0.144 0.000 0.890 104 L HN 0.057 nan 8.230 nan 0.000 0.434 105 P HA -0.183 nan 4.420 nan 0.000 0.219 105 P C 0.878 178.264 177.300 0.143 0.000 1.146 105 P CA 1.589 64.778 63.100 0.148 0.000 0.808 105 P CB -0.121 31.626 31.700 0.078 0.000 0.779 106 K N -1.080 119.415 120.400 0.160 0.000 2.374 106 K HA 0.337 4.658 4.320 0.001 0.000 0.196 106 K C 0.949 177.674 176.600 0.210 0.000 1.023 106 K CA -0.198 56.181 56.287 0.154 0.000 1.103 106 K CB 0.228 32.813 32.500 0.142 0.000 0.848 106 K HN 0.030 nan 8.250 nan 0.000 0.528 107 A N 1.436 124.432 122.820 0.293 0.000 2.388 107 A HA 0.066 4.387 4.320 0.001 0.000 0.257 107 A C 0.649 178.446 177.584 0.356 0.000 1.095 107 A CA -0.152 52.100 52.037 0.358 0.000 0.791 107 A CB 0.777 20.051 19.000 0.457 0.000 1.029 107 A HN 0.270 nan 8.150 nan 0.000 0.489 108 Q N 0.048 120.025 119.800 0.296 0.000 2.353 108 Q HA 0.215 4.556 4.340 0.001 0.000 0.240 108 Q C 0.259 176.465 176.000 0.343 0.000 0.868 108 Q CA 0.511 56.427 55.803 0.189 0.000 0.944 108 Q CB 0.274 29.074 28.738 0.104 0.000 1.104 108 Q HN 0.721 nan 8.270 nan 0.000 0.531 109 K N -0.094 120.537 120.400 0.386 0.000 2.532 109 K HA 0.520 4.841 4.320 0.001 0.000 0.265 109 K C -1.856 174.839 176.600 0.157 0.000 0.948 109 K CA -0.606 55.855 56.287 0.290 0.000 0.842 109 K CB 1.473 34.020 32.500 0.078 0.000 1.392 109 K HN -0.001 nan 8.250 nan 0.000 0.436 110 L N 3.385 124.580 121.223 -0.047 0.000 2.410 110 L HA 0.493 4.834 4.340 0.001 0.000 0.270 110 L C -1.493 175.300 176.870 -0.129 0.000 0.983 110 L CA -0.984 53.770 54.840 -0.144 0.000 0.822 110 L CB 1.506 43.274 42.059 -0.485 0.000 1.285 110 L HN 0.578 nan 8.230 nan 0.000 0.409 111 Y N 3.937 124.225 120.300 -0.020 0.000 2.345 111 Y HA 0.653 5.203 4.550 0.001 0.000 0.331 111 Y C -0.296 175.660 175.900 0.094 0.000 0.959 111 Y CA -0.624 57.563 58.100 0.144 0.000 1.204 111 Y CB 1.308 39.838 38.460 0.118 0.000 1.135 111 Y HN 0.327 nan 8.280 nan 0.000 0.477 112 L N 2.719 124.040 121.223 0.163 0.000 2.354 112 L HA 0.706 5.047 4.340 0.001 0.000 0.269 112 L C -0.368 176.397 176.870 -0.175 0.000 1.005 112 L CA -0.818 53.927 54.840 -0.160 0.000 0.819 112 L CB 2.509 44.243 42.059 -0.542 0.000 1.311 112 L HN 0.445 nan 8.230 nan 0.000 0.423 113 T N 0.705 115.105 114.554 -0.256 0.000 2.809 113 T HA 0.371 4.721 4.350 0.001 0.000 0.296 113 T C -0.569 173.872 174.700 -0.431 0.000 1.015 113 T CA -0.541 61.395 62.100 -0.273 0.000 0.954 113 T CB 0.125 68.913 68.868 -0.134 0.000 0.950 113 T HN 0.305 nan 8.240 nan 0.000 0.450 114 H N 3.673 122.650 119.070 -0.154 0.000 2.652 114 H HA 0.405 4.962 4.556 0.001 0.000 0.298 114 H C -0.121 175.096 175.328 -0.185 0.000 1.076 114 H CA -0.384 55.582 56.048 -0.137 0.000 1.360 114 H CB 0.825 30.544 29.762 -0.072 0.000 1.421 114 H HN 0.477 nan 8.280 nan 0.000 0.464 115 I N 2.873 123.349 120.570 -0.156 0.000 2.377 115 I HA 0.039 4.210 4.170 0.001 0.000 0.293 115 I C 0.416 176.462 176.117 -0.119 0.000 0.987 115 I CA -0.599 60.544 61.300 -0.261 0.000 1.185 115 I CB 1.567 39.131 38.000 -0.727 0.000 1.341 115 I HN 0.396 nan 8.210 nan 0.000 0.455 116 D N 7.281 127.661 120.400 -0.033 0.000 2.688 116 D HA 0.340 4.981 4.640 0.001 0.000 0.228 116 D C -0.190 176.177 176.300 0.113 0.000 1.116 116 D CA 0.223 54.259 54.000 0.061 0.000 1.023 116 D CB 0.531 41.397 40.800 0.109 0.000 1.100 116 D HN 0.538 nan 8.370 nan 0.000 0.487 117 A N 1.716 124.553 122.820 0.030 0.000 2.398 117 A HA 0.361 4.681 4.320 0.001 0.000 0.301 117 A C -0.197 177.448 177.584 0.102 0.000 1.041 117 A CA -0.847 51.226 52.037 0.061 0.000 0.711 117 A CB 1.727 20.633 19.000 -0.156 0.000 1.240 117 A HN 0.113 nan 8.150 nan 0.000 0.420 118 E N 1.760 122.033 120.200 0.121 0.000 2.130 118 E HA 0.459 4.810 4.350 0.001 0.000 0.284 118 E C -0.946 175.708 176.600 0.090 0.000 1.018 118 E CA -0.386 56.072 56.400 0.097 0.000 0.817 118 E CB 1.698 31.449 29.700 0.084 0.000 1.078 118 E HN 0.318 nan 8.360 nan 0.000 0.396 119 V N 3.007 122.967 119.914 0.077 0.000 2.735 119 V HA 0.165 4.286 4.120 0.001 0.000 0.310 119 V C -0.204 175.906 176.094 0.027 0.000 1.061 119 V CA -0.991 61.335 62.300 0.044 0.000 0.913 119 V CB 2.083 33.931 31.823 0.041 0.000 1.005 119 V HN 0.602 nan 8.190 nan 0.000 0.428 120 E N 2.443 122.649 120.200 0.010 0.000 2.229 120 E HA 0.650 5.000 4.350 0.001 0.000 0.283 120 E C 0.143 176.734 176.600 -0.016 0.000 1.030 120 E CA -0.237 56.169 56.400 0.010 0.000 0.836 120 E CB 1.688 31.395 29.700 0.011 0.000 1.068 120 E HN 0.893 nan 8.360 nan 0.000 0.401 121 G N 1.894 110.680 108.800 -0.023 0.000 2.677 121 G HA2 0.109 4.069 3.960 0.001 0.000 0.291 121 G HA3 0.109 4.069 3.960 0.001 0.000 0.291 121 G C -0.399 174.466 174.900 -0.059 0.000 1.435 121 G CA -0.512 44.550 45.100 -0.063 0.000 0.826 121 G HN 0.388 nan 8.290 nan 0.000 0.491 122 D N -0.153 120.219 120.400 -0.047 0.000 2.144 122 D HA 0.035 4.675 4.640 0.001 0.000 0.207 122 D C 1.204 177.518 176.300 0.022 0.000 0.970 122 D CA 1.260 55.268 54.000 0.013 0.000 0.853 122 D CB 0.128 40.941 40.800 0.021 0.000 1.007 122 D HN 0.357 nan 8.370 nan 0.000 0.469 123 T N 1.155 115.682 114.554 -0.045 0.000 2.899 123 T HA 0.231 4.581 4.350 0.001 0.000 0.295 123 T C 0.138 174.713 174.700 -0.207 0.000 1.033 123 T CA -0.032 62.069 62.100 0.001 0.000 1.084 123 T CB 1.208 70.093 68.868 0.029 0.000 0.979 123 T HN 0.080 nan 8.240 nan 0.000 0.532 124 H N 0.043 119.191 119.070 0.131 0.000 2.895 124 H HA 0.314 4.871 4.556 0.001 0.000 0.373 124 H C -0.793 174.672 175.328 0.228 0.000 1.174 124 H CA -0.751 55.402 56.048 0.174 0.000 1.144 124 H CB 1.627 31.471 29.762 0.135 0.000 1.793 124 H HN 0.516 nan 8.280 nan 0.000 0.551 125 F N 3.586 123.672 119.950 0.226 0.000 2.459 125 F HA 0.172 4.700 4.527 0.001 0.000 0.346 125 F C -1.930 173.984 175.800 0.188 0.000 1.128 125 F CA -1.674 56.418 58.000 0.153 0.000 1.268 125 F CB 0.529 39.570 39.000 0.068 0.000 1.161 125 F HN 0.279 nan 8.300 nan 0.000 0.583 126 P HA -0.088 nan 4.420 nan 0.000 0.266 126 P C -0.819 176.524 177.300 0.072 0.000 1.193 126 P CA 0.098 63.112 63.100 -0.145 0.000 0.770 126 P CB 0.381 31.932 31.700 -0.248 0.000 0.836 127 D N 2.263 122.724 120.400 0.101 0.000 2.401 127 D HA 0.005 4.645 4.640 0.001 0.000 0.254 127 D C -0.668 175.745 176.300 0.188 0.000 1.192 127 D CA 0.171 54.239 54.000 0.113 0.000 0.885 127 D CB 0.049 40.874 40.800 0.041 0.000 1.147 127 D HN 0.244 nan 8.370 nan 0.000 0.478 128 Y N -0.011 120.359 120.300 0.117 0.000 2.377 128 Y HA 0.427 4.978 4.550 0.001 0.000 0.339 128 Y C -0.168 175.843 175.900 0.184 0.000 1.011 128 Y CA -1.371 56.810 58.100 0.134 0.000 1.093 128 Y CB 0.894 39.287 38.460 -0.112 0.000 1.201 128 Y HN 0.037 nan 8.280 nan 0.000 0.455 129 E N 4.771 125.191 120.200 0.367 0.000 1.986 129 E HA 0.245 4.595 4.350 0.001 0.000 0.264 129 E C -2.146 174.675 176.600 0.368 0.000 1.023 129 E CA -2.212 54.328 56.400 0.234 0.000 0.834 129 E CB 0.647 30.458 29.700 0.184 0.000 1.111 129 E HN 0.685 nan 8.360 nan 0.000 0.417 130 P HA -0.115 nan 4.420 nan 0.000 0.235 130 P C 0.567 178.026 177.300 0.265 0.000 1.166 130 P CA 1.584 64.897 63.100 0.354 0.000 0.760 130 P CB -0.240 31.643 31.700 0.306 0.000 0.815 131 D N -1.298 119.221 120.400 0.199 0.000 2.369 131 D HA -0.003 4.638 4.640 0.001 0.000 0.211 131 D C 1.186 177.537 176.300 0.085 0.000 1.077 131 D CA 0.074 54.145 54.000 0.119 0.000 0.842 131 D CB -0.326 40.519 40.800 0.075 0.000 0.947 131 D HN 0.022 nan 8.370 nan 0.000 0.509 132 D N -1.763 118.708 120.400 0.117 0.000 2.441 132 D HA 0.206 4.846 4.640 0.001 0.000 0.210 132 D C -0.725 175.406 176.300 -0.283 0.000 1.102 132 D CA -0.017 53.934 54.000 -0.082 0.000 0.840 132 D CB 0.360 41.115 40.800 -0.075 0.000 0.990 132 D HN 0.588 nan 8.370 nan 0.000 0.505 133 W N 1.219 122.589 121.300 0.117 0.000 2.883 133 W HA 0.367 5.028 4.660 0.001 0.000 0.335 133 W C -0.202 176.378 176.519 0.101 0.000 1.083 133 W CA -0.940 56.475 57.345 0.117 0.000 1.233 133 W CB 1.375 30.943 29.460 0.180 0.000 1.412 133 W HN -0.334 nan 8.180 nan 0.000 0.490 134 E N 1.942 122.310 120.200 0.279 0.000 2.133 134 E HA 0.358 4.708 4.350 0.001 0.000 0.274 134 E C -0.366 176.355 176.600 0.201 0.000 0.930 134 E CA -0.428 56.085 56.400 0.188 0.000 0.770 134 E CB 1.346 31.116 29.700 0.116 0.000 1.104 134 E HN 0.262 nan 8.360 nan 0.000 0.403 135 S N 3.428 119.233 115.700 0.176 0.000 2.510 135 S HA 0.103 4.574 4.470 0.001 0.000 0.279 135 S C 0.346 175.029 174.600 0.139 0.000 1.284 135 S CA -0.503 57.794 58.200 0.161 0.000 1.059 135 S CB 1.133 64.418 63.200 0.141 0.000 0.901 135 S HN 0.475 nan 8.310 nan 0.000 0.491 136 V N 5.546 125.557 119.914 0.161 0.000 3.605 136 V HA 0.441 4.562 4.120 0.001 0.000 0.284 136 V C -0.428 175.823 176.094 0.262 0.000 1.386 136 V CA 0.026 62.427 62.300 0.168 0.000 1.053 136 V CB -0.436 31.473 31.823 0.144 0.000 0.857 136 V HN 0.837 nan 8.190 nan 0.000 0.436 137 F N -0.079 119.924 119.950 0.087 0.000 2.639 137 F HA 0.646 5.173 4.527 0.001 0.000 0.320 137 F C -0.880 174.992 175.800 0.120 0.000 1.128 137 F CA -0.297 57.768 58.000 0.108 0.000 1.037 137 F CB 1.667 40.751 39.000 0.140 0.000 1.288 137 F HN -0.243 nan 8.300 nan 0.000 0.463 138 S N 5.123 120.387 115.700 -0.727 0.000 2.603 138 S HA 0.550 5.021 4.470 0.001 0.000 0.274 138 S C -1.951 172.259 174.600 -0.649 0.000 1.168 138 S CA -0.337 57.576 58.200 -0.478 0.000 0.963 138 S CB 1.454 64.554 63.200 -0.167 0.000 1.078 138 S HN 0.921 nan 8.310 nan 0.000 0.477 139 E N 4.605 124.543 120.200 -0.438 0.000 2.294 139 E HA 0.382 4.733 4.350 0.001 0.000 0.272 139 E C -1.767 174.715 176.600 -0.198 0.000 0.896 139 E CA -0.643 55.582 56.400 -0.293 0.000 0.802 139 E CB 0.991 30.594 29.700 -0.162 0.000 1.267 139 E HN 0.562 nan 8.360 nan 0.000 0.406 140 F N 4.669 124.379 119.950 -0.401 0.000 2.379 140 F HA 0.458 4.985 4.527 0.001 0.000 0.332 140 F C -0.701 174.683 175.800 -0.694 0.000 1.096 140 F CA -0.092 57.635 58.000 -0.455 0.000 1.105 140 F CB 0.869 39.674 39.000 -0.326 0.000 1.189 140 F HN 0.472 nan 8.300 nan 0.000 0.515 141 H N 3.869 121.963 119.070 -1.626 0.000 2.771 141 H HA 0.216 4.772 4.556 0.001 0.000 0.361 141 H C -1.026 173.396 175.328 -1.509 0.000 1.108 141 H CA -0.915 54.338 56.048 -1.326 0.000 1.201 141 H CB 1.847 30.804 29.762 -1.342 0.000 1.681 141 H HN 0.575 nan 8.280 nan 0.000 0.534 142 D N 0.930 120.968 120.400 -0.603 0.000 2.358 142 D HA 0.292 4.932 4.640 0.001 0.000 0.244 142 D C 0.393 176.583 176.300 -0.182 0.000 1.163 142 D CA -0.263 53.558 54.000 -0.300 0.000 0.945 142 D CB 1.586 42.364 40.800 -0.037 0.000 1.152 142 D HN 0.600 nan 8.370 nan 0.000 0.451 143 A N 1.262 124.040 122.820 -0.070 0.000 2.386 143 A HA 0.372 4.692 4.320 0.001 0.000 0.246 143 A C 0.080 177.676 177.584 0.019 0.000 1.089 143 A CA 0.042 52.087 52.037 0.014 0.000 0.790 143 A CB 0.337 19.334 19.000 -0.004 0.000 1.042 143 A HN 0.698 nan 8.150 nan 0.000 0.497 144 D N -2.481 117.940 120.400 0.035 0.000 2.946 144 D HA 0.467 5.108 4.640 0.001 0.000 0.337 144 D C 0.380 176.693 176.300 0.022 0.000 1.332 144 D CA 0.086 54.103 54.000 0.029 0.000 0.935 144 D CB 0.491 41.316 40.800 0.042 0.000 1.440 144 D HN 0.554 nan 8.370 nan 0.000 0.540 145 A N -1.120 121.713 122.820 0.021 0.000 2.121 145 A HA -0.080 4.241 4.320 0.001 0.000 0.218 145 A C 1.746 179.340 177.584 0.018 0.000 1.154 145 A CA 1.619 53.665 52.037 0.015 0.000 0.679 145 A CB -0.587 18.421 19.000 0.014 0.000 0.795 145 A HN 0.376 nan 8.150 nan 0.000 0.458 146 Q N -0.437 119.378 119.800 0.025 0.000 2.402 146 Q HA 0.181 4.522 4.340 0.001 0.000 0.231 146 Q C -0.326 175.687 176.000 0.021 0.000 0.888 146 Q CA 0.336 56.152 55.803 0.022 0.000 0.938 146 Q CB 0.492 29.244 28.738 0.022 0.000 1.086 146 Q HN 0.559 nan 8.270 nan 0.000 0.543 147 N N 0.054 118.772 118.700 0.030 0.000 2.444 147 N HA 0.075 4.815 4.740 0.001 0.000 0.262 147 N C 0.220 175.760 175.510 0.050 0.000 0.974 147 N CA 0.210 53.279 53.050 0.032 0.000 0.933 147 N CB 1.840 40.365 38.487 0.063 0.000 1.137 147 N HN 0.131 nan 8.380 nan 0.000 0.498 148 S N 1.598 117.342 115.700 0.075 0.000 2.419 148 S HA -0.121 4.349 4.470 0.001 0.000 0.235 148 S C 0.330 174.823 174.600 -0.179 0.000 1.019 148 S CA 1.076 59.285 58.200 0.014 0.000 0.982 148 S CB -0.145 63.137 63.200 0.137 0.000 0.789 148 S HN 0.646 nan 8.310 nan 0.000 0.490 149 H N -0.680 118.411 119.070 0.035 0.000 2.960 149 H HA 0.650 5.207 4.556 0.001 0.000 0.338 149 H C -0.824 174.531 175.328 0.046 0.000 1.261 149 H CA -0.742 55.322 56.048 0.027 0.000 1.136 149 H CB 1.122 30.882 29.762 -0.002 0.000 1.875 149 H HN 0.032 nan 8.280 nan 0.000 0.550 150 S N 0.598 116.368 115.700 0.117 0.000 2.565 150 S HA 0.394 4.865 4.470 0.001 0.000 0.276 150 S C -1.272 173.237 174.600 -0.151 0.000 1.326 150 S CA -0.368 57.746 58.200 -0.142 0.000 1.045 150 S CB -0.181 62.994 63.200 -0.041 0.000 0.918 150 S HN 0.479 nan 8.310 nan 0.000 0.505 151 Y N -0.696 119.279 120.300 -0.542 0.000 2.571 151 Y HA 0.717 5.267 4.550 0.001 0.000 0.341 151 Y C -0.783 174.722 175.900 -0.659 0.000 1.076 151 Y CA -1.487 56.288 58.100 -0.541 0.000 1.029 151 Y CB 0.516 38.615 38.460 -0.601 0.000 1.308 151 Y HN 0.557 nan 8.280 nan 0.000 0.461 152 C N 4.029 123.089 119.300 -0.401 0.000 2.397 152 C HA 0.729 5.189 4.460 0.001 0.000 0.325 152 C C -1.160 173.640 174.990 -0.316 0.000 1.201 152 C CA -0.849 57.967 59.018 -0.338 0.000 1.377 152 C CB -0.957 26.798 27.740 0.026 0.000 2.038 152 C HN 0.670 nan 8.230 nan 0.000 0.457 153 F N 3.848 123.688 119.950 -0.183 0.000 2.412 153 F HA 0.546 5.073 4.527 0.001 0.000 0.348 153 F C 0.549 176.300 175.800 -0.082 0.000 1.102 153 F CA 0.155 57.919 58.000 -0.393 0.000 1.196 153 F CB 0.703 39.237 39.000 -0.777 0.000 1.144 153 F HN 0.636 nan 8.300 nan 0.000 0.541 154 E N 3.474 123.831 120.200 0.262 0.000 2.321 154 E HA 0.573 4.923 4.350 0.001 0.000 0.278 154 E C -1.831 174.978 176.600 0.348 0.000 0.902 154 E CA -0.530 56.052 56.400 0.303 0.000 0.758 154 E CB 1.628 31.476 29.700 0.247 0.000 1.213 154 E HN 0.578 nan 8.360 nan 0.000 0.426 155 I N 4.502 125.285 120.570 0.355 0.000 2.433 155 I HA 0.396 4.566 4.170 0.001 0.000 0.292 155 I C -0.973 175.208 176.117 0.106 0.000 1.001 155 I CA -0.946 60.443 61.300 0.147 0.000 1.119 155 I CB 1.416 39.452 38.000 0.059 0.000 1.289 155 I HN 0.421 nan 8.210 nan 0.000 0.438 156 L N 5.991 127.232 121.223 0.030 0.000 2.381 156 L HA 0.503 4.843 4.340 0.001 0.000 0.268 156 L C -0.537 176.492 176.870 0.266 0.000 0.997 156 L CA -0.375 54.556 54.840 0.151 0.000 0.818 156 L CB 1.965 44.077 42.059 0.087 0.000 1.310 156 L HN 0.501 nan 8.230 nan 0.000 0.416 157 E N 1.640 122.032 120.200 0.321 0.000 2.187 157 E HA 0.426 4.777 4.350 0.001 0.000 0.268 157 E C -0.948 175.746 176.600 0.157 0.000 0.896 157 E CA -1.002 55.548 56.400 0.250 0.000 0.766 157 E CB 2.349 32.110 29.700 0.102 0.000 1.142 157 E HN 0.326 nan 8.360 nan 0.000 0.408 158 R N 2.077 122.498 120.500 -0.131 0.000 2.370 158 R HA 0.101 4.442 4.340 0.001 0.000 0.309 158 R C 0.162 176.257 176.300 -0.342 0.000 1.059 158 R CA -0.157 55.523 56.100 -0.699 0.000 0.981 158 R CB 0.380 30.171 30.300 -0.848 0.000 0.972 158 R HN 0.431 nan 8.270 nan 0.000 0.437 159 R N 0.000 120.305 120.500 -0.324 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 55.996 56.100 -0.173 0.000 0.921 159 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535