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 2q37_1_A DATA FIRST_RESID 6 DATA SEQUENCE GEDEWKVCCG SSEFAKQXST SGPLTSQEAI YTARDIWFNQ VNVTDWLEAF DATA SEQUENCE SAHPQIGNTP XXXXXXXXXX XXXSEQSTAF ATTSASALQE LAEWNVLYKK DATA SEQUENCE KFGFIFIICA SGRTHAEXLH ALKERYENRP IVELEIAAXE QXKITELRXA DATA SEQUENCE KLFSD 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 6 G C 0.000 174.929 174.900 0.048 0.000 0.946 6 G CA 0.000 45.231 45.100 0.218 0.000 0.502 7 E N 1.448 121.703 120.200 0.092 0.000 3.769 7 E HA 0.053 4.406 4.350 0.004 0.000 0.370 7 E C -0.364 176.182 176.600 -0.089 0.000 1.080 7 E CA 0.140 56.488 56.400 -0.087 0.000 0.692 7 E CB -0.698 28.839 29.700 -0.272 0.000 1.258 7 E HN 0.152 nan 8.360 nan 0.000 0.514 8 D N 3.603 124.085 120.400 0.137 0.000 2.423 8 D HA -0.134 4.508 4.640 0.004 0.000 0.263 8 D C 0.111 176.491 176.300 0.133 0.000 1.255 8 D CA 0.065 54.232 54.000 0.278 0.000 0.965 8 D CB 0.390 41.298 40.800 0.179 0.000 0.933 8 D HN 0.341 nan 8.370 nan 0.000 0.507 9 E N -0.430 119.718 120.200 -0.086 0.000 2.403 9 E HA -0.003 4.349 4.350 0.004 0.000 0.187 9 E C 0.659 177.218 176.600 -0.068 0.000 1.073 9 E CA -0.222 56.117 56.400 -0.102 0.000 0.888 9 E CB -0.383 29.201 29.700 -0.194 0.000 1.035 9 E HN 0.587 nan 8.360 nan 0.000 0.471 10 W N 0.472 121.799 121.300 0.046 0.000 2.519 10 W HA -0.069 4.593 4.660 0.003 0.000 0.266 10 W C 2.219 178.806 176.519 0.113 0.000 1.253 10 W CA 0.229 57.639 57.345 0.109 0.000 1.274 10 W CB 0.117 29.670 29.460 0.154 0.000 1.114 10 W HN -0.003 nan 8.180 nan 0.000 0.596 11 K N 0.635 121.204 120.400 0.282 0.000 2.281 11 K HA -0.128 4.194 4.320 0.004 0.000 0.203 11 K C 1.446 178.102 176.600 0.094 0.000 1.046 11 K CA 1.241 57.631 56.287 0.173 0.000 0.938 11 K CB -0.333 32.236 32.500 0.115 0.000 0.737 11 K HN 0.091 nan 8.250 nan 0.000 0.458 12 V N -0.945 119.015 119.914 0.075 0.000 2.725 12 V HA -0.110 4.013 4.120 0.004 0.000 0.247 12 V C 1.631 177.739 176.094 0.024 0.000 1.058 12 V CA 1.037 63.348 62.300 0.018 0.000 1.080 12 V CB -0.034 31.781 31.823 -0.013 0.000 0.713 12 V HN 0.310 nan 8.190 nan 0.000 0.465 13 C N -0.154 119.198 119.300 0.087 0.000 2.480 13 C HA 0.508 4.970 4.460 0.004 0.000 0.317 13 C C 0.667 175.704 174.990 0.079 0.000 1.300 13 C CA -0.426 58.659 59.018 0.111 0.000 1.706 13 C CB -1.784 26.080 27.740 0.206 0.000 1.840 13 C HN 0.713 nan 8.230 nan 0.000 0.596 14 C N -0.668 118.637 119.300 0.009 0.000 3.161 14 C HA 0.231 4.693 4.460 0.004 0.000 0.374 14 C C 1.340 176.308 174.990 -0.036 0.000 1.030 14 C CA -0.345 58.579 59.018 -0.158 0.000 1.375 14 C CB -1.115 26.334 27.740 -0.485 0.000 1.737 14 C HN 0.668 nan 8.230 nan 0.000 0.474 15 G N 2.893 111.633 108.800 -0.101 0.000 2.601 15 G HA2 0.044 4.006 3.960 0.004 0.000 0.214 15 G HA3 0.044 4.006 3.960 0.004 0.000 0.214 15 G C 0.766 175.692 174.900 0.044 0.000 1.132 15 G CA 1.210 46.282 45.100 -0.046 0.000 0.761 15 G HN 1.165 nan 8.290 nan 0.000 0.550 16 S N -0.243 115.522 115.700 0.109 0.000 2.439 16 S HA 0.389 4.862 4.470 0.004 0.000 0.282 16 S C 1.687 176.413 174.600 0.210 0.000 1.170 16 S CA -0.132 58.182 58.200 0.192 0.000 1.054 16 S CB 1.006 64.420 63.200 0.357 0.000 0.956 16 S HN 0.181 nan 8.310 nan 0.000 0.490 17 S N 4.116 119.898 115.700 0.136 0.000 2.368 17 S HA -0.116 4.356 4.470 0.004 0.000 0.225 17 S C 1.770 176.435 174.600 0.108 0.000 1.030 17 S CA 1.352 59.619 58.200 0.112 0.000 0.999 17 S CB -0.447 62.794 63.200 0.069 0.000 0.844 17 S HN 0.864 nan 8.310 nan 0.000 0.459 18 E N 1.244 121.506 120.200 0.103 0.000 2.051 18 E HA -0.122 4.230 4.350 0.004 0.000 0.192 18 E C 1.678 178.329 176.600 0.085 0.000 0.991 18 E CA 1.124 57.566 56.400 0.069 0.000 0.799 18 E CB -0.502 29.227 29.700 0.047 0.000 0.748 18 E HN 0.494 nan 8.360 nan 0.000 0.449 19 F N 0.541 120.518 119.950 0.046 0.000 2.134 19 F HA -0.106 4.424 4.527 0.004 0.000 0.299 19 F C 2.010 177.758 175.800 -0.088 0.000 1.097 19 F CA 1.815 59.835 58.000 0.033 0.000 1.264 19 F CB -0.663 38.442 39.000 0.175 0.000 1.001 19 F HN 0.097 nan 8.300 nan 0.000 0.479 20 A N 0.545 123.442 122.820 0.127 0.000 1.877 20 A HA -0.236 4.086 4.320 0.004 0.000 0.216 20 A C 2.340 179.834 177.584 -0.150 0.000 1.186 20 A CA 1.944 53.998 52.037 0.028 0.000 0.620 20 A CB -0.972 18.178 19.000 0.250 0.000 0.822 20 A HN 0.490 nan 8.150 nan 0.000 0.443 21 K N -0.170 120.192 120.400 -0.063 0.000 1.991 21 K HA -0.175 4.147 4.320 0.004 0.000 0.212 21 K C 1.171 177.677 176.600 -0.156 0.000 1.049 21 K CA 1.314 57.560 56.287 -0.068 0.000 0.932 21 K CB -0.246 32.237 32.500 -0.028 0.000 0.717 21 K HN 0.695 nan 8.250 nan 0.000 0.441 25 T N 1.335 115.856 114.554 -0.055 0.000 3.243 25 T HA 0.641 4.993 4.350 0.004 0.000 0.245 25 T C -0.403 174.269 174.700 -0.047 0.000 1.263 25 T CA -0.267 61.813 62.100 -0.033 0.000 1.228 25 T CB 0.205 69.051 68.868 -0.036 0.000 1.097 25 T HN 0.044 nan 8.240 nan 0.000 0.628 26 S N 0.781 116.460 115.700 -0.034 0.000 2.502 26 S HA 0.673 5.145 4.470 0.004 0.000 0.304 26 S C 0.634 175.245 174.600 0.017 0.000 1.097 26 S CA -0.970 57.212 58.200 -0.031 0.000 1.045 26 S CB 1.577 64.732 63.200 -0.075 0.000 1.019 26 S HN 0.754 nan 8.310 nan 0.000 0.481 27 G N 3.552 112.361 108.800 0.016 0.000 2.327 27 G HA2 0.334 4.296 3.960 0.004 0.000 0.278 27 G HA3 0.334 4.296 3.960 0.004 0.000 0.278 27 G C -2.519 172.411 174.900 0.050 0.000 1.145 27 G CA -0.727 44.392 45.100 0.030 0.000 1.097 27 G HN 0.407 nan 8.290 nan 0.000 0.430 28 P HA -0.030 nan 4.420 nan 0.000 0.263 28 P C -0.267 177.082 177.300 0.082 0.000 1.145 28 P CA 0.307 63.469 63.100 0.104 0.000 0.755 28 P CB 0.476 32.235 31.700 0.098 0.000 0.746 29 L N 1.506 122.784 121.223 0.091 0.000 2.397 29 L HA 0.417 4.759 4.340 0.004 0.000 0.251 29 L C 0.800 177.664 176.870 -0.011 0.000 1.064 29 L CA -0.550 54.309 54.840 0.032 0.000 0.859 29 L CB 1.410 43.471 42.059 0.004 0.000 1.468 29 L HN 0.367 nan 8.230 nan 0.000 0.411 30 T N -2.198 112.311 114.554 -0.074 0.000 2.616 30 T HA -0.021 4.331 4.350 0.004 0.000 0.327 30 T C 1.280 175.712 174.700 -0.446 0.000 1.049 30 T CA 0.472 62.477 62.100 -0.159 0.000 1.022 30 T CB 0.125 68.918 68.868 -0.126 0.000 1.009 30 T HN 0.546 nan 8.240 nan 0.000 0.535 31 S N -0.698 114.648 115.700 -0.589 0.000 2.447 31 S HA -0.112 4.360 4.470 0.004 0.000 0.233 31 S C 1.987 176.211 174.600 -0.627 0.000 1.006 31 S CA 1.093 58.672 58.200 -1.035 0.000 0.957 31 S CB -0.542 62.312 63.200 -0.576 0.000 0.773 31 S HN 0.744 nan 8.310 nan 0.000 0.507 32 Q N 1.029 120.565 119.800 -0.441 0.000 2.165 32 Q HA 0.161 4.503 4.340 0.004 0.000 0.197 32 Q C 1.855 177.456 176.000 -0.664 0.000 0.952 32 Q CA 1.479 56.984 55.803 -0.497 0.000 0.848 32 Q CB -0.207 28.330 28.738 -0.334 0.000 0.931 32 Q HN 0.597 nan 8.270 nan 0.000 0.470 33 E N -0.527 119.450 120.200 -0.372 0.000 2.208 33 E HA -0.086 4.266 4.350 0.004 0.000 0.193 33 E C 1.700 178.204 176.600 -0.161 0.000 0.988 33 E CA 0.685 56.967 56.400 -0.197 0.000 0.828 33 E CB -0.054 29.615 29.700 -0.053 0.000 0.763 33 E HN 0.447 nan 8.360 nan 0.000 0.478 34 A N 1.274 123.962 122.820 -0.220 0.000 1.930 34 A HA -0.166 4.156 4.320 0.004 0.000 0.217 34 A C 2.079 179.636 177.584 -0.045 0.000 1.175 34 A CA 0.885 52.867 52.037 -0.091 0.000 0.627 34 A CB -0.347 18.579 19.000 -0.123 0.000 0.815 34 A HN 0.118 nan 8.150 nan 0.000 0.443 35 I N -1.019 119.444 120.570 -0.178 0.000 2.142 35 I HA -0.238 3.934 4.170 0.004 0.000 0.240 35 I C 2.444 178.609 176.117 0.079 0.000 1.078 35 I CA 1.589 62.840 61.300 -0.082 0.000 1.343 35 I CB -1.674 36.189 38.000 -0.228 0.000 1.046 35 I HN 0.385 nan 8.210 nan 0.000 0.405 36 Y N 1.549 121.880 120.300 0.052 0.000 2.207 36 Y HA -0.166 4.386 4.550 0.004 0.000 0.287 36 Y C 2.906 178.855 175.900 0.082 0.000 1.156 36 Y CA 1.145 59.286 58.100 0.069 0.000 1.182 36 Y CB -1.959 36.526 38.460 0.041 0.000 0.979 36 Y HN 0.190 nan 8.280 nan 0.000 0.521 37 T N -0.290 114.379 114.554 0.192 0.000 2.995 37 T HA -0.001 4.351 4.350 0.004 0.000 0.269 37 T C 2.155 176.915 174.700 0.100 0.000 1.091 37 T CA 0.934 63.100 62.100 0.110 0.000 1.128 37 T CB -0.324 68.563 68.868 0.031 0.000 0.891 37 T HN 0.409 nan 8.240 nan 0.000 0.492 38 A N 1.946 124.853 122.820 0.145 0.000 1.874 38 A HA 0.009 4.332 4.320 0.004 0.000 0.214 38 A C 2.362 180.168 177.584 0.370 0.000 1.189 38 A CA 0.846 53.038 52.037 0.259 0.000 0.615 38 A CB -0.351 18.838 19.000 0.316 0.000 0.830 38 A HN 0.345 nan 8.150 nan 0.000 0.443 39 R N -0.489 120.203 120.500 0.321 0.000 2.081 39 R HA -0.162 4.180 4.340 0.004 0.000 0.235 39 R C 1.897 178.479 176.300 0.470 0.000 1.131 39 R CA 1.691 58.036 56.100 0.409 0.000 0.960 39 R CB -0.430 30.143 30.300 0.456 0.000 0.856 39 R HN 0.677 nan 8.270 nan 0.000 0.436 40 D N 0.438 121.042 120.400 0.340 0.000 2.117 40 D HA -0.084 4.558 4.640 0.004 0.000 0.198 40 D C 1.785 178.234 176.300 0.249 0.000 0.982 40 D CA 0.901 55.068 54.000 0.279 0.000 0.828 40 D CB 0.112 41.018 40.800 0.176 0.000 0.967 40 D HN 0.113 nan 8.370 nan 0.000 0.464 41 I N 0.043 120.746 120.570 0.222 0.000 2.226 41 I HA -0.191 3.981 4.170 0.004 0.000 0.245 41 I C 2.242 178.536 176.117 0.295 0.000 1.100 41 I CA 0.703 62.113 61.300 0.183 0.000 1.374 41 I CB -0.391 37.655 38.000 0.077 0.000 1.057 41 I HN 0.381 nan 8.210 nan 0.000 0.413 42 W N 1.574 122.992 121.300 0.196 0.000 2.355 42 W HA -0.247 4.414 4.660 0.003 0.000 0.309 42 W C 2.017 178.605 176.519 0.115 0.000 1.206 42 W CA 1.467 58.868 57.345 0.093 0.000 1.284 42 W CB -0.249 29.072 29.460 -0.233 0.000 1.145 42 W HN 0.060 nan 8.180 nan 0.000 0.502 43 F N 0.862 120.979 119.950 0.278 0.000 2.512 43 F HA -0.019 4.511 4.527 0.004 0.000 0.296 43 F C 1.736 177.607 175.800 0.120 0.000 1.110 43 F CA 1.059 59.181 58.000 0.204 0.000 1.446 43 F CB -0.609 38.525 39.000 0.223 0.000 1.092 43 F HN -0.093 nan 8.300 nan 0.000 0.554 44 N N -1.513 117.328 118.700 0.235 0.000 2.145 44 N HA 0.048 4.790 4.740 0.004 0.000 0.219 44 N C 1.236 176.761 175.510 0.026 0.000 1.266 44 N CA 0.225 53.342 53.050 0.113 0.000 0.902 44 N CB 0.472 39.029 38.487 0.117 0.000 1.078 44 N HN 0.195 nan 8.380 nan 0.000 0.513 45 Q N 0.377 120.188 119.800 0.019 0.000 2.532 45 Q HA 0.174 4.516 4.340 0.004 0.000 0.247 45 Q C 0.951 176.902 176.000 -0.081 0.000 0.872 45 Q CA 0.318 56.107 55.803 -0.023 0.000 0.963 45 Q CB 0.256 28.997 28.738 0.005 0.000 1.159 45 Q HN 0.223 nan 8.270 nan 0.000 0.598 46 V N 2.365 122.225 119.914 -0.089 0.000 2.775 46 V HA 0.346 4.468 4.120 0.004 0.000 0.299 46 V C 0.093 175.949 176.094 -0.396 0.000 1.062 46 V CA -1.081 61.120 62.300 -0.165 0.000 1.063 46 V CB 0.311 32.093 31.823 -0.068 0.000 0.994 46 V HN 0.309 nan 8.190 nan 0.000 0.483 47 N N 2.791 121.263 118.700 -0.380 0.000 2.413 47 N HA 0.307 5.049 4.740 0.004 0.000 0.266 47 N C 0.642 175.719 175.510 -0.721 0.000 1.238 47 N CA -0.301 52.450 53.050 -0.497 0.000 0.972 47 N CB 1.026 39.335 38.487 -0.296 0.000 1.210 47 N HN 0.292 nan 8.380 nan 0.000 0.547 48 V N -0.455 119.039 119.914 -0.699 0.000 2.453 48 V HA -0.263 3.859 4.120 0.004 0.000 0.252 48 V C 1.999 177.903 176.094 -0.317 0.000 1.068 48 V CA 2.289 64.219 62.300 -0.617 0.000 1.070 48 V CB -1.212 30.401 31.823 -0.351 0.000 0.664 48 V HN 0.840 nan 8.190 nan 0.000 0.461 49 T N -0.543 113.870 114.554 -0.236 0.000 2.788 49 T HA -0.174 4.178 4.350 0.004 0.000 0.268 49 T C 1.614 176.240 174.700 -0.124 0.000 1.044 49 T CA 1.586 63.611 62.100 -0.126 0.000 1.139 49 T CB -0.322 68.491 68.868 -0.092 0.000 0.867 49 T HN 0.539 nan 8.240 nan 0.000 0.454 50 D N -0.065 120.231 120.400 -0.173 0.000 2.149 50 D HA -0.062 4.580 4.640 0.004 0.000 0.201 50 D C 1.801 178.053 176.300 -0.080 0.000 0.972 50 D CA 0.680 54.623 54.000 -0.094 0.000 0.835 50 D CB -0.177 40.573 40.800 -0.083 0.000 0.966 50 D HN 0.427 nan 8.370 nan 0.000 0.476 51 W N 1.582 122.586 121.300 -0.493 0.000 2.358 51 W HA -0.023 4.638 4.660 0.003 0.000 0.303 51 W C 2.376 178.160 176.519 -1.225 0.000 1.208 51 W CA 0.299 57.146 57.345 -0.831 0.000 1.274 51 W CB -1.082 27.898 29.460 -0.800 0.000 1.138 51 W HN 0.008 nan 8.180 nan 0.000 0.515 52 L N -0.404 120.546 121.223 -0.455 0.000 2.083 52 L HA -0.188 4.154 4.340 0.004 0.000 0.209 52 L C 2.354 179.163 176.870 -0.102 0.000 1.083 52 L CA 1.739 56.428 54.840 -0.252 0.000 0.752 52 L CB -0.927 41.148 42.059 0.026 0.000 0.899 52 L HN 0.031 nan 8.230 nan 0.000 0.433 53 E N 0.635 120.789 120.200 -0.078 0.000 2.047 53 E HA -0.228 4.125 4.350 0.004 0.000 0.191 53 E C 2.252 178.855 176.600 0.005 0.000 0.987 53 E CA 1.198 57.599 56.400 0.001 0.000 0.799 53 E CB 0.009 29.718 29.700 0.014 0.000 0.752 53 E HN 0.429 nan 8.360 nan 0.000 0.449 54 A N 0.363 123.163 122.820 -0.032 0.000 1.933 54 A HA -0.145 4.177 4.320 0.004 0.000 0.218 54 A C 1.819 179.479 177.584 0.127 0.000 1.175 54 A CA 1.161 53.207 52.037 0.014 0.000 0.628 54 A CB -0.704 18.354 19.000 0.097 0.000 0.814 54 A HN 0.317 nan 8.150 nan 0.000 0.444 55 F N 1.283 121.321 119.950 0.147 0.000 2.146 55 F HA -0.135 4.394 4.527 0.003 0.000 0.298 55 F C 2.961 178.879 175.800 0.196 0.000 1.096 55 F CA 0.993 59.110 58.000 0.195 0.000 1.275 55 F CB -1.334 37.740 39.000 0.124 0.000 1.008 55 F HN 0.369 nan 8.300 nan 0.000 0.480 56 S N 0.524 116.424 115.700 0.334 0.000 2.419 56 S HA -0.152 4.320 4.470 0.004 0.000 0.235 56 S C 2.099 176.779 174.600 0.132 0.000 1.019 56 S CA 0.828 59.167 58.200 0.233 0.000 0.982 56 S CB -0.996 62.311 63.200 0.180 0.000 0.789 56 S HN 0.259 nan 8.310 nan 0.000 0.490 57 A N 1.433 124.268 122.820 0.025 0.000 2.172 57 A HA 0.058 4.380 4.320 0.004 0.000 0.216 57 A C 0.862 178.362 177.584 -0.140 0.000 1.154 57 A CA 0.438 52.417 52.037 -0.097 0.000 0.701 57 A CB -0.590 18.289 19.000 -0.202 0.000 0.789 57 A HN 0.719 nan 8.150 nan 0.000 0.465 58 H N -0.154 118.972 119.070 0.094 0.000 2.496 58 H HA 0.388 4.946 4.556 0.003 0.000 0.342 58 H C -2.424 172.954 175.328 0.083 0.000 1.170 58 H CA -1.842 54.248 56.048 0.071 0.000 1.274 58 H CB 0.685 30.476 29.762 0.047 0.000 1.538 58 H HN 0.192 nan 8.280 nan 0.000 0.542 59 P HA 0.120 nan 4.420 nan 0.000 0.282 59 P C -0.344 177.055 177.300 0.165 0.000 1.249 59 P CA -0.578 62.623 63.100 0.168 0.000 0.806 59 P CB 1.468 33.259 31.700 0.150 0.000 0.984 60 Q N 0.749 120.643 119.800 0.157 0.000 2.524 60 Q HA 0.168 4.510 4.340 0.004 0.000 0.246 60 Q C 0.297 176.390 176.000 0.154 0.000 1.063 60 Q CA -0.322 55.573 55.803 0.153 0.000 0.945 60 Q CB 0.298 29.128 28.738 0.154 0.000 1.292 60 Q HN 0.387 nan 8.270 nan 0.000 0.518 61 I N 1.515 122.180 120.570 0.159 0.000 2.421 61 I HA 0.087 4.259 4.170 0.004 0.000 0.291 61 I C 1.104 177.331 176.117 0.184 0.000 1.089 61 I CA 1.098 62.500 61.300 0.169 0.000 1.354 61 I CB -0.337 37.783 38.000 0.199 0.000 1.413 61 I HN 1.017 nan 8.210 nan 0.000 0.513 62 G N 5.191 114.117 108.800 0.209 0.000 2.273 62 G HA2 -0.166 3.797 3.960 0.004 0.000 0.162 62 G HA3 -0.166 3.797 3.960 0.004 0.000 0.162 62 G C 0.164 175.221 174.900 0.260 0.000 1.006 62 G CA -0.581 44.572 45.100 0.089 0.000 0.704 62 G HN 0.486 nan 8.290 nan 0.000 0.487 63 N N 0.194 119.085 118.700 0.317 0.000 2.469 63 N HA 0.758 5.500 4.740 0.004 0.000 0.286 63 N C -0.168 175.518 175.510 0.294 0.000 1.275 63 N CA 0.414 53.622 53.050 0.263 0.000 0.790 63 N CB 1.817 40.401 38.487 0.161 0.000 1.446 63 N HN 0.403 nan 8.380 nan 0.000 0.501 64 T N -2.156 112.478 114.554 0.134 0.000 2.942 64 T HA 0.695 5.047 4.350 0.004 0.000 0.289 64 T C -2.318 172.420 174.700 0.064 0.000 1.044 64 T CA -1.102 61.043 62.100 0.075 0.000 1.023 64 T CB 1.495 70.306 68.868 -0.096 0.000 1.123 64 T HN 0.301 nan 8.240 nan 0.000 0.512 80 E N 1.957 122.173 120.200 0.026 0.000 2.338 80 E HA 0.048 4.400 4.350 0.004 0.000 0.197 80 E C 1.530 178.120 176.600 -0.016 0.000 1.007 80 E CA 0.763 57.157 56.400 -0.010 0.000 0.849 80 E CB 0.007 29.683 29.700 -0.040 0.000 0.774 80 E HN 0.466 nan 8.360 nan 0.000 0.506 81 Q N -0.490 119.332 119.800 0.037 0.000 2.320 81 Q HA 0.038 4.380 4.340 0.004 0.000 0.201 81 Q C 1.483 177.552 176.000 0.115 0.000 0.910 81 Q CA 0.270 56.091 55.803 0.029 0.000 0.946 81 Q CB 0.408 29.229 28.738 0.138 0.000 1.062 81 Q HN 0.292 nan 8.270 nan 0.000 0.503 82 S N -0.424 115.344 115.700 0.113 0.000 2.359 82 S HA -0.203 4.269 4.470 0.004 0.000 0.223 82 S C 1.949 176.600 174.600 0.084 0.000 1.039 82 S CA 1.821 60.100 58.200 0.132 0.000 1.042 82 S CB -0.738 62.505 63.200 0.071 0.000 0.915 82 S HN 0.235 nan 8.310 nan 0.000 0.439 83 T N 2.770 117.327 114.554 0.004 0.000 2.684 83 T HA -0.020 4.333 4.350 0.004 0.000 0.267 83 T C 2.201 176.851 174.700 -0.083 0.000 1.036 83 T CA 1.561 63.642 62.100 -0.032 0.000 1.148 83 T CB -0.855 67.978 68.868 -0.059 0.000 0.863 83 T HN 0.626 nan 8.240 nan 0.000 0.436 84 A N 0.419 123.107 122.820 -0.221 0.000 1.972 84 A HA 0.022 4.344 4.320 0.004 0.000 0.219 84 A C 1.908 179.331 177.584 -0.268 0.000 1.169 84 A CA 1.245 52.995 52.037 -0.477 0.000 0.635 84 A CB -0.792 17.536 19.000 -1.119 0.000 0.810 84 A HN 0.468 nan 8.150 nan 0.000 0.446 85 F N -0.282 119.715 119.950 0.078 0.000 2.367 85 F HA 0.154 4.683 4.527 0.003 0.000 0.298 85 F C 2.511 178.363 175.800 0.087 0.000 1.094 85 F CA 0.494 58.598 58.000 0.173 0.000 1.409 85 F CB -0.281 38.801 39.000 0.137 0.000 1.064 85 F HN 0.223 nan 8.300 nan 0.000 0.528 86 A N -0.676 122.262 122.820 0.197 0.000 2.239 86 A HA 0.025 4.347 4.320 0.004 0.000 0.209 86 A C 1.539 179.170 177.584 0.079 0.000 1.171 86 A CA 1.637 53.745 52.037 0.117 0.000 0.768 86 A CB -1.123 17.921 19.000 0.074 0.000 0.790 86 A HN 0.359 nan 8.150 nan 0.000 0.478 87 T N -5.837 108.763 114.554 0.077 0.000 3.186 87 T HA 0.184 4.536 4.350 0.004 0.000 0.292 87 T C 0.621 175.364 174.700 0.071 0.000 0.915 87 T CA 0.554 62.682 62.100 0.048 0.000 0.902 87 T CB -0.473 68.397 68.868 0.004 0.000 1.192 87 T HN 0.105 nan 8.240 nan 0.000 0.563 88 T N 2.944 117.576 114.554 0.131 0.000 2.640 88 T HA 0.517 4.869 4.350 0.004 0.000 0.316 88 T C 0.008 174.753 174.700 0.075 0.000 1.036 88 T CA 0.585 62.773 62.100 0.146 0.000 1.009 88 T CB 0.345 69.297 68.868 0.140 0.000 1.017 88 T HN 0.848 nan 8.240 nan 0.000 0.530 89 S N -0.222 115.498 115.700 0.034 0.000 2.537 89 S HA 0.649 5.121 4.470 0.004 0.000 0.270 89 S C 0.852 175.453 174.600 0.001 0.000 1.142 89 S CA -0.306 57.907 58.200 0.022 0.000 0.870 89 S CB 1.151 64.361 63.200 0.017 0.000 1.112 89 S HN 0.906 nan 8.310 nan 0.000 0.466 90 A N 1.956 124.782 122.820 0.009 0.000 1.940 90 A HA -0.016 4.306 4.320 0.004 0.000 0.219 90 A C 2.317 179.900 177.584 -0.001 0.000 1.176 90 A CA 2.286 54.326 52.037 0.005 0.000 0.631 90 A CB -1.316 17.691 19.000 0.011 0.000 0.814 90 A HN 1.096 nan 8.150 nan 0.000 0.446 91 S N -0.652 115.049 115.700 0.002 0.000 2.356 91 S HA -0.031 4.441 4.470 0.004 0.000 0.223 91 S C 2.209 176.809 174.600 0.002 0.000 1.032 91 S CA 1.545 59.749 58.200 0.006 0.000 1.005 91 S CB -0.457 62.748 63.200 0.008 0.000 0.867 91 S HN 0.816 nan 8.310 nan 0.000 0.449 92 A N 1.156 123.970 122.820 -0.011 0.000 1.877 92 A HA 0.062 4.384 4.320 0.004 0.000 0.216 92 A C 2.153 179.704 177.584 -0.055 0.000 1.186 92 A CA 1.333 53.359 52.037 -0.020 0.000 0.620 92 A CB -0.838 18.160 19.000 -0.005 0.000 0.822 92 A HN 0.551 nan 8.150 nan 0.000 0.443 93 L N -0.732 120.431 121.223 -0.100 0.000 2.265 93 L HA -0.197 4.145 4.340 0.004 0.000 0.215 93 L C 2.853 179.705 176.870 -0.030 0.000 1.117 93 L CA 0.954 55.724 54.840 -0.117 0.000 0.782 93 L CB -0.236 41.765 42.059 -0.096 0.000 0.914 93 L HN 0.411 nan 8.230 nan 0.000 0.441 94 Q N 0.032 119.830 119.800 -0.004 0.000 1.984 94 Q HA -0.158 4.184 4.340 0.004 0.000 0.196 94 Q C 2.080 178.112 176.000 0.053 0.000 0.975 94 Q CA 1.439 57.255 55.803 0.021 0.000 0.827 94 Q CB -0.085 28.666 28.738 0.021 0.000 0.894 94 Q HN 0.487 nan 8.270 nan 0.000 0.438 95 E N 0.308 120.553 120.200 0.076 0.000 2.097 95 E HA -0.210 4.142 4.350 0.004 0.000 0.196 95 E C 2.010 178.734 176.600 0.206 0.000 1.000 95 E CA 0.747 57.251 56.400 0.174 0.000 0.804 95 E CB -0.076 29.719 29.700 0.158 0.000 0.740 95 E HN 0.092 nan 8.360 nan 0.000 0.454 96 L N 0.951 122.230 121.223 0.094 0.000 1.990 96 L HA -0.211 4.131 4.340 0.004 0.000 0.213 96 L C 2.373 179.304 176.870 0.101 0.000 1.072 96 L CA 2.151 57.035 54.840 0.073 0.000 0.755 96 L CB -1.279 40.791 42.059 0.017 0.000 0.889 96 L HN 0.066 nan 8.230 nan 0.000 0.432 97 A N -1.617 121.246 122.820 0.072 0.000 2.019 97 A HA -0.217 4.105 4.320 0.004 0.000 0.219 97 A C 2.212 179.833 177.584 0.062 0.000 1.164 97 A CA 1.788 53.865 52.037 0.066 0.000 0.644 97 A CB -0.391 18.637 19.000 0.046 0.000 0.805 97 A HN 0.567 nan 8.150 nan 0.000 0.449 98 E N -1.759 118.479 120.200 0.063 0.000 2.057 98 E HA -0.112 4.240 4.350 0.004 0.000 0.190 98 E C 1.641 178.216 176.600 -0.042 0.000 0.969 98 E CA 0.780 57.173 56.400 -0.012 0.000 0.812 98 E CB -0.180 29.487 29.700 -0.055 0.000 0.777 98 E HN 0.807 nan 8.360 nan 0.000 0.455 99 W N 1.613 122.872 121.300 -0.069 0.000 2.425 99 W HA -0.056 4.608 4.660 0.007 0.000 0.277 99 W C 1.989 178.495 176.519 -0.021 0.000 1.231 99 W CA 0.396 57.680 57.345 -0.102 0.000 1.248 99 W CB -0.099 29.262 29.460 -0.165 0.000 1.117 99 W HN 0.092 nan 8.180 nan 0.000 0.568 100 N N 0.025 118.847 118.700 0.203 0.000 2.166 100 N HA -0.139 4.603 4.740 0.004 0.000 0.186 100 N C 1.660 177.297 175.510 0.212 0.000 1.019 100 N CA 1.586 54.750 53.050 0.191 0.000 0.856 100 N CB -0.521 38.055 38.487 0.149 0.000 0.993 100 N HN 0.039 nan 8.380 nan 0.000 0.426 101 V N 2.028 122.019 119.914 0.129 0.000 2.307 101 V HA -0.163 3.959 4.120 0.004 0.000 0.245 101 V C 2.447 178.599 176.094 0.098 0.000 1.045 101 V CA 1.102 63.459 62.300 0.094 0.000 1.024 101 V CB -0.452 31.386 31.823 0.026 0.000 0.651 101 V HN 0.238 nan 8.190 nan 0.000 0.449 102 L N -1.232 120.015 121.223 0.040 0.000 2.046 102 L HA -0.217 4.125 4.340 0.004 0.000 0.208 102 L C 2.526 179.581 176.870 0.308 0.000 1.077 102 L CA 2.087 56.938 54.840 0.018 0.000 0.747 102 L CB -0.797 41.064 42.059 -0.331 0.000 0.896 102 L HN 0.391 nan 8.230 nan 0.000 0.432 103 Y N 0.936 121.418 120.300 0.304 0.000 2.200 103 Y HA -0.209 4.342 4.550 0.002 0.000 0.290 103 Y C 2.726 178.818 175.900 0.320 0.000 1.137 103 Y CA 1.483 59.884 58.100 0.502 0.000 1.163 103 Y CB -0.056 38.680 38.460 0.460 0.000 0.988 103 Y HN -0.070 nan 8.280 nan 0.000 0.518 104 K N 1.219 121.889 120.400 0.450 0.000 2.097 104 K HA -0.211 4.111 4.320 0.004 0.000 0.205 104 K C 2.155 178.816 176.600 0.102 0.000 1.050 104 K CA 1.571 58.026 56.287 0.280 0.000 0.938 104 K CB -0.315 32.333 32.500 0.247 0.000 0.718 104 K HN 0.392 nan 8.250 nan 0.000 0.442 105 K N 1.058 121.506 120.400 0.080 0.000 2.002 105 K HA -0.188 4.134 4.320 0.004 0.000 0.209 105 K C 2.210 178.745 176.600 -0.108 0.000 1.048 105 K CA 1.690 57.977 56.287 0.000 0.000 0.930 105 K CB -0.094 32.410 32.500 0.006 0.000 0.714 105 K HN -0.014 nan 8.250 nan 0.000 0.438 106 K N -0.576 119.712 120.400 -0.188 0.000 2.001 106 K HA -0.110 4.212 4.320 0.004 0.000 0.208 106 K C 1.769 177.915 176.600 -0.757 0.000 1.048 106 K CA 1.629 57.596 56.287 -0.532 0.000 0.932 106 K CB -0.071 31.924 32.500 -0.842 0.000 0.715 106 K HN 0.096 nan 8.250 nan 0.000 0.437 107 F N -0.842 118.815 119.950 -0.489 0.000 2.619 107 F HA 0.254 4.783 4.527 0.003 0.000 0.293 107 F C 1.607 177.008 175.800 -0.665 0.000 1.119 107 F CA 0.705 58.285 58.000 -0.700 0.000 1.445 107 F CB 0.780 39.064 39.000 -1.193 0.000 1.119 107 F HN 0.379 nan 8.300 nan 0.000 0.573 108 G N 0.291 108.945 108.800 -0.244 0.000 2.195 108 G HA2 -0.270 3.692 3.960 0.004 0.000 0.246 108 G HA3 -0.270 3.692 3.960 0.004 0.000 0.246 108 G C 0.117 175.113 174.900 0.160 0.000 0.984 108 G CA 0.185 45.267 45.100 -0.029 0.000 0.633 108 G HN 0.355 nan 8.290 nan 0.000 0.525 109 F N -0.240 119.922 119.950 0.354 0.000 2.643 109 F HA 0.806 5.335 4.527 0.004 0.000 0.314 109 F C 0.318 176.387 175.800 0.448 0.000 1.096 109 F CA -2.131 56.100 58.000 0.386 0.000 0.953 109 F CB 0.430 39.715 39.000 0.475 0.000 1.345 109 F HN 0.318 nan 8.300 nan 0.000 0.468 110 I N -0.371 120.564 120.570 0.608 0.000 3.138 110 I HA 0.367 4.539 4.170 0.004 0.000 0.288 110 I C -0.340 175.995 176.117 0.362 0.000 1.148 110 I CA -0.490 61.080 61.300 0.449 0.000 1.315 110 I CB 0.573 38.752 38.000 0.298 0.000 1.426 110 I HN 0.666 nan 8.210 nan 0.000 0.615 111 F N 5.124 124.934 119.950 -0.233 0.000 2.502 111 F HA 0.406 4.935 4.527 0.003 0.000 0.371 111 F C -0.365 175.255 175.800 -0.300 0.000 1.083 111 F CA -0.504 57.079 58.000 -0.696 0.000 1.174 111 F CB 0.095 38.568 39.000 -0.879 0.000 1.096 111 F HN 0.180 nan 8.300 nan 0.000 0.545 112 I N 8.816 128.895 120.570 -0.818 0.000 2.378 112 I HA 0.466 4.639 4.170 0.004 0.000 0.291 112 I C -0.321 175.230 176.117 -0.943 0.000 0.992 112 I CA -0.739 60.105 61.300 -0.761 0.000 1.154 112 I CB 1.158 38.758 38.000 -0.667 0.000 1.315 112 I HN 0.649 nan 8.210 nan 0.000 0.448 113 I N 5.387 125.498 120.570 -0.765 0.000 2.743 113 I HA 0.217 4.389 4.170 0.004 0.000 0.292 113 I C -0.854 175.032 176.117 -0.384 0.000 1.343 113 I CA -0.452 60.500 61.300 -0.580 0.000 1.038 113 I CB 2.109 39.741 38.000 -0.613 0.000 1.311 113 I HN 0.655 nan 8.210 nan 0.000 0.426 114 C N 7.593 126.723 119.300 -0.283 0.000 2.619 114 C HA 0.710 5.172 4.460 0.004 0.000 0.389 114 C C 0.887 175.774 174.990 -0.172 0.000 1.314 114 C CA -0.136 58.752 59.018 -0.217 0.000 1.678 114 C CB -1.116 26.525 27.740 -0.166 0.000 2.398 114 C HN 0.679 nan 8.230 nan 0.000 0.582 115 A N 5.224 127.946 122.820 -0.163 0.000 2.279 115 A HA 0.779 5.102 4.320 0.004 0.000 0.303 115 A C 0.634 178.152 177.584 -0.109 0.000 1.108 115 A CA 0.157 52.111 52.037 -0.137 0.000 0.830 115 A CB 1.147 20.060 19.000 -0.145 0.000 1.106 115 A HN 1.099 nan 8.150 nan 0.000 0.493 116 S N -0.646 114.993 115.700 -0.102 0.000 6.814 116 S HA 0.109 4.582 4.470 0.004 0.000 0.074 116 S C 1.165 175.723 174.600 -0.069 0.000 1.323 116 S CA 0.521 58.676 58.200 -0.075 0.000 1.268 116 S CB -0.736 62.427 63.200 -0.063 0.000 1.647 116 S HN 1.484 nan 8.310 nan 0.000 0.540 117 G N 2.665 111.425 108.800 -0.067 0.000 3.453 117 G HA2 0.265 4.228 3.960 0.004 0.000 0.263 117 G HA3 0.265 4.228 3.960 0.004 0.000 0.263 117 G C 0.099 174.955 174.900 -0.075 0.000 1.060 117 G CA -0.259 44.805 45.100 -0.059 0.000 0.793 117 G HN 0.196 nan 8.290 nan 0.000 0.532 118 R N 0.448 120.889 120.500 -0.099 0.000 2.459 118 R HA 0.463 4.806 4.340 0.004 0.000 0.281 118 R C -0.499 175.697 176.300 -0.174 0.000 1.050 118 R CA -0.206 55.826 56.100 -0.114 0.000 1.055 118 R CB 0.805 31.040 30.300 -0.109 0.000 1.045 118 R HN -0.037 nan 8.270 nan 0.000 0.495 119 T N 0.629 115.091 114.554 -0.153 0.000 2.927 119 T HA 0.162 4.514 4.350 0.004 0.000 0.281 119 T C 1.145 175.717 174.700 -0.214 0.000 0.998 119 T CA -0.495 61.495 62.100 -0.184 0.000 1.019 119 T CB 0.812 69.626 68.868 -0.089 0.000 1.061 119 T HN 0.574 nan 8.240 nan 0.000 0.518 120 H N 0.685 119.677 119.070 -0.131 0.000 2.423 120 H HA 0.051 4.610 4.556 0.005 0.000 0.297 120 H C 2.238 177.514 175.328 -0.086 0.000 1.075 120 H CA 1.325 57.294 56.048 -0.132 0.000 1.342 120 H CB 0.051 29.709 29.762 -0.173 0.000 1.395 120 H HN 0.665 nan 8.280 nan 0.000 0.530 121 A N 1.094 123.933 122.820 0.032 0.000 1.873 121 A HA -0.118 4.204 4.320 0.004 0.000 0.215 121 A C 1.248 178.827 177.584 -0.008 0.000 1.186 121 A CA 0.864 52.900 52.037 -0.001 0.000 0.616 121 A CB -0.204 18.787 19.000 -0.016 0.000 0.823 121 A HN 0.431 nan 8.150 nan 0.000 0.442 125 H N 1.277 120.208 119.070 -0.232 0.000 2.389 125 H HA 0.155 4.714 4.556 0.004 0.000 0.299 125 H C 1.918 177.132 175.328 -0.190 0.000 1.081 125 H CA 2.593 58.509 56.048 -0.219 0.000 1.345 125 H CB 0.307 29.988 29.762 -0.134 0.000 1.393 125 H HN 0.410 nan 8.280 nan 0.000 0.520 126 A N 0.867 123.579 122.820 -0.180 0.000 1.969 126 A HA -0.061 4.261 4.320 0.004 0.000 0.218 126 A C 2.278 179.746 177.584 -0.194 0.000 1.169 126 A CA 1.351 53.316 52.037 -0.121 0.000 0.635 126 A CB -0.698 18.366 19.000 0.107 0.000 0.810 126 A HN 0.478 nan 8.150 nan 0.000 0.445 127 L N 0.016 120.923 121.223 -0.526 0.000 2.005 127 L HA -0.059 4.283 4.340 0.004 0.000 0.207 127 L C 1.992 178.582 176.870 -0.466 0.000 1.072 127 L CA 2.237 56.481 54.840 -0.994 0.000 0.744 127 L CB -1.248 39.949 42.059 -1.437 0.000 0.895 127 L HN 0.346 nan 8.230 nan 0.000 0.433 128 K N -0.399 119.625 120.400 -0.628 0.000 2.063 128 K HA -0.253 4.069 4.320 0.004 0.000 0.208 128 K C 2.028 178.465 176.600 -0.271 0.000 1.048 128 K CA 1.794 57.669 56.287 -0.688 0.000 0.928 128 K CB -0.083 31.880 32.500 -0.895 0.000 0.713 128 K HN 0.334 nan 8.250 nan 0.000 0.442 129 E N 0.928 120.936 120.200 -0.321 0.000 2.023 129 E HA -0.160 4.193 4.350 0.004 0.000 0.196 129 E C 1.835 178.434 176.600 -0.002 0.000 1.003 129 E CA 1.527 57.812 56.400 -0.191 0.000 0.809 129 E CB 0.074 29.600 29.700 -0.289 0.000 0.755 129 E HN 0.127 nan 8.360 nan 0.000 0.449 130 R N -1.002 119.524 120.500 0.042 0.000 2.200 130 R HA -0.164 4.178 4.340 0.004 0.000 0.234 130 R C 2.099 178.554 176.300 0.258 0.000 1.127 130 R CA 1.051 57.243 56.100 0.152 0.000 0.989 130 R CB -0.400 30.050 30.300 0.250 0.000 0.869 130 R HN 0.319 nan 8.270 nan 0.000 0.459 131 Y N 1.472 121.907 120.300 0.225 0.000 2.315 131 Y HA -0.201 4.351 4.550 0.003 0.000 0.288 131 Y C 1.378 177.488 175.900 0.351 0.000 1.154 131 Y CA 1.452 59.796 58.100 0.407 0.000 1.229 131 Y CB 0.141 38.837 38.460 0.393 0.000 0.980 131 Y HN -0.071 nan 8.280 nan 0.000 0.540 132 E N 0.455 120.801 120.200 0.243 0.000 2.476 132 E HA 0.062 4.414 4.350 0.004 0.000 0.191 132 E C -0.428 176.239 176.600 0.113 0.000 1.064 132 E CA 0.011 56.490 56.400 0.131 0.000 0.866 132 E CB -0.337 29.439 29.700 0.127 0.000 0.952 132 E HN 0.536 nan 8.360 nan 0.000 0.492 133 N N 0.053 118.861 118.700 0.179 0.000 2.463 133 N HA 0.255 4.998 4.740 0.004 0.000 0.270 133 N C -0.376 175.270 175.510 0.226 0.000 1.205 133 N CA -0.625 52.518 53.050 0.155 0.000 0.974 133 N CB 0.854 39.399 38.487 0.097 0.000 1.197 133 N HN -0.103 nan 8.380 nan 0.000 0.504 134 R N 1.202 121.800 120.500 0.163 0.000 2.543 134 R HA 0.066 4.408 4.340 0.004 0.000 0.277 134 R C -1.647 174.831 176.300 0.297 0.000 1.074 134 R CA -1.251 54.942 56.100 0.155 0.000 1.076 134 R CB 0.252 30.613 30.300 0.100 0.000 0.993 134 R HN 0.443 nan 8.270 nan 0.000 0.459 135 P HA -0.222 nan 4.420 nan 0.000 0.217 135 P C 1.113 178.627 177.300 0.356 0.000 1.151 135 P CA 1.069 64.433 63.100 0.440 0.000 0.849 135 P CB 0.094 31.901 31.700 0.180 0.000 0.787 136 I N -0.237 120.476 120.570 0.238 0.000 2.315 136 I HA -0.175 3.998 4.170 0.004 0.000 0.248 136 I C 1.911 178.156 176.117 0.213 0.000 1.117 136 I CA 1.283 62.714 61.300 0.219 0.000 1.404 136 I CB -0.713 37.377 38.000 0.149 0.000 1.071 136 I HN -0.165 nan 8.210 nan 0.000 0.419 137 V N -2.125 117.893 119.914 0.172 0.000 2.453 137 V HA -0.083 4.039 4.120 0.004 0.000 0.247 137 V C 2.332 178.493 176.094 0.112 0.000 1.048 137 V CA 1.450 63.827 62.300 0.129 0.000 1.049 137 V CB -1.109 30.771 31.823 0.095 0.000 0.672 137 V HN 0.301 nan 8.190 nan 0.000 0.457 138 E N 0.550 120.808 120.200 0.097 0.000 2.153 138 E HA -0.109 4.243 4.350 0.004 0.000 0.194 138 E C 2.123 178.826 176.600 0.172 0.000 0.988 138 E CA 1.301 57.696 56.400 -0.008 0.000 0.811 138 E CB -0.387 28.983 29.700 -0.550 0.000 0.746 138 E HN 0.600 nan 8.360 nan 0.000 0.466 139 L N 0.837 122.252 121.223 0.319 0.000 2.201 139 L HA -0.142 4.200 4.340 0.004 0.000 0.212 139 L C 1.787 178.760 176.870 0.170 0.000 1.105 139 L CA 1.535 56.544 54.840 0.282 0.000 0.775 139 L CB -0.170 42.147 42.059 0.431 0.000 0.913 139 L HN 0.135 nan 8.230 nan 0.000 0.440 140 E N -0.163 120.132 120.200 0.159 0.000 2.076 140 E HA -0.145 4.208 4.350 0.004 0.000 0.190 140 E C 2.260 178.861 176.600 0.001 0.000 0.979 140 E CA 0.899 57.361 56.400 0.105 0.000 0.807 140 E CB 0.115 29.898 29.700 0.138 0.000 0.761 140 E HN 0.524 nan 8.360 nan 0.000 0.454 141 I N 1.272 121.837 120.570 -0.008 0.000 2.179 141 I HA -0.255 3.917 4.170 0.004 0.000 0.242 141 I C 2.592 178.620 176.117 -0.149 0.000 1.088 141 I CA 0.978 62.248 61.300 -0.051 0.000 1.357 141 I CB -0.317 37.663 38.000 -0.034 0.000 1.051 141 I HN 0.052 nan 8.210 nan 0.000 0.409 142 A N 0.944 123.618 122.820 -0.244 0.000 1.933 142 A HA 0.002 4.324 4.320 0.004 0.000 0.218 142 A C 1.765 179.107 177.584 -0.403 0.000 1.175 142 A CA 1.267 52.992 52.037 -0.521 0.000 0.628 142 A CB -0.795 17.614 19.000 -0.985 0.000 0.814 142 A HN 0.392 nan 8.150 nan 0.000 0.444 149 I N 1.960 122.420 120.570 -0.183 0.000 2.226 149 I HA -0.250 3.922 4.170 0.004 0.000 0.245 149 I C 2.076 178.117 176.117 -0.126 0.000 1.100 149 I CA 1.686 62.892 61.300 -0.156 0.000 1.374 149 I CB -0.261 37.622 38.000 -0.196 0.000 1.057 149 I HN 0.220 nan 8.210 nan 0.000 0.413 150 T N 0.000 114.433 114.554 -0.201 0.000 2.708 150 T HA -0.187 4.165 4.350 0.004 0.000 0.266 150 T C 1.776 176.441 174.700 -0.060 0.000 1.037 150 T CA 1.371 63.363 62.100 -0.180 0.000 1.146 150 T CB -0.214 68.401 68.868 -0.422 0.000 0.865 150 T HN 0.386 nan 8.240 nan 0.000 0.435 151 E N 0.494 120.654 120.200 -0.068 0.000 2.110 151 E HA -0.080 4.272 4.350 0.004 0.000 0.193 151 E C 2.200 178.810 176.600 0.017 0.000 0.988 151 E CA 0.600 57.002 56.400 0.004 0.000 0.804 151 E CB -0.165 29.534 29.700 -0.001 0.000 0.745 151 E HN 0.231 nan 8.360 nan 0.000 0.458 152 L N 1.140 122.355 121.223 -0.014 0.000 2.046 152 L HA -0.109 4.234 4.340 0.004 0.000 0.208 152 L C 1.223 178.097 176.870 0.007 0.000 1.077 152 L CA 1.500 56.334 54.840 -0.010 0.000 0.747 152 L CB -0.381 41.658 42.059 -0.034 0.000 0.896 152 L HN 0.052 nan 8.230 nan 0.000 0.432 156 K N 0.749 121.177 120.400 0.046 0.000 2.283 156 K HA 0.200 4.522 4.320 0.004 0.000 0.202 156 K C 1.424 177.998 176.600 -0.042 0.000 1.048 156 K CA 1.628 57.915 56.287 0.001 0.000 0.948 156 K CB -0.360 32.130 32.500 -0.016 0.000 0.742 156 K HN 0.548 nan 8.250 nan 0.000 0.458 157 L N -1.229 119.948 121.223 -0.076 0.000 2.298 157 L HA 0.092 4.434 4.340 0.004 0.000 0.209 157 L C 1.316 177.995 176.870 -0.318 0.000 1.084 157 L CA 0.350 55.042 54.840 -0.247 0.000 0.816 157 L CB -0.100 41.710 42.059 -0.416 0.000 0.967 157 L HN 0.076 nan 8.230 nan 0.000 0.460 158 F N -1.180 118.738 119.950 -0.055 0.000 2.619 158 F HA 0.031 4.560 4.527 0.004 0.000 0.293 158 F C 2.655 178.436 175.800 -0.031 0.000 1.119 158 F CA 0.583 58.560 58.000 -0.039 0.000 1.445 158 F CB -0.070 38.916 39.000 -0.024 0.000 1.119 158 F HN -0.108 nan 8.300 nan 0.000 0.573 159 S N -1.028 114.744 115.700 0.120 0.000 2.522 159 S HA -0.014 4.458 4.470 0.004 0.000 0.227 159 S C 0.242 174.855 174.600 0.022 0.000 0.986 159 S CA 0.362 58.600 58.200 0.064 0.000 0.929 159 S CB -0.403 62.823 63.200 0.043 0.000 0.769 159 S HN 0.174 nan 8.310 nan 0.000 0.529 160 D N 0.000 120.394 120.400 -0.011 0.000 6.856 160 D HA 0.000 4.642 4.640 0.004 0.000 0.175 160 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 160 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 160 D HN 0.000 nan 8.370 nan 0.000 0.683