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 3m5g_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLING WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIGKTN QQFELIDNEF NEIEQQIGNV INWTRDAMTE IWSYNAELLV DATA SEQUENCE AMENQHTIDL ADSEMSKLYE RVKKQLRENA EEDGTGCFEI FHKcDDQcME DATA SEQUENCE SIRNNTYDHT QYRTESLQNR IQI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.000 3.960 0.067 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.119 45.100 0.031 0.000 0.502 2 L N -0.646 120.576 121.223 -0.001 0.000 2.291 2 L HA 0.143 4.523 4.340 0.067 0.000 0.214 2 L C 1.996 178.652 176.870 -0.357 0.000 1.120 2 L CA 1.069 55.775 54.840 -0.224 0.000 0.799 2 L CB -0.236 41.580 42.059 -0.405 0.000 0.925 2 L HN 0.428 nan 8.230 nan 0.000 0.446 3 F N -0.780 119.162 119.950 -0.012 0.000 2.731 3 F HA 0.281 4.830 4.527 0.038 0.000 0.298 3 F C 1.862 177.673 175.800 0.017 0.000 1.106 3 F CA 0.478 58.481 58.000 0.004 0.000 1.329 3 F CB 0.033 39.030 39.000 -0.004 0.000 1.100 3 F HN 0.087 nan 8.300 nan 0.000 0.592 4 G N 0.413 109.277 108.800 0.107 0.000 2.155 4 G HA2 -0.317 3.683 3.960 0.067 0.000 0.257 4 G HA3 -0.317 3.683 3.960 0.067 0.000 0.257 4 G C 1.097 175.938 174.900 -0.098 0.000 0.983 4 G CA 0.494 45.624 45.100 0.050 0.000 0.676 4 G HN 0.575 nan 8.290 nan 0.000 0.528 5 A N -0.235 122.444 122.820 -0.235 0.000 1.878 5 A HA 0.632 4.992 4.320 0.067 0.000 0.215 5 A C 1.249 178.491 177.584 -0.570 0.000 1.310 5 A CA 0.900 52.486 52.037 -0.751 0.000 0.612 5 A CB -0.072 18.639 19.000 -0.483 0.000 0.989 5 A HN 0.769 nan 8.150 nan 0.000 0.472 6 I N 0.166 120.552 120.570 -0.306 0.000 2.587 6 I HA 0.259 4.469 4.170 0.067 0.000 0.284 6 I C 1.192 177.197 176.117 -0.187 0.000 1.134 6 I CA 0.741 61.901 61.300 -0.233 0.000 1.410 6 I CB 0.623 38.541 38.000 -0.138 0.000 1.392 6 I HN 0.659 nan 8.210 nan 0.000 0.545 7 A N 4.300 127.004 122.820 -0.192 0.000 2.860 7 A HA -0.155 4.205 4.320 0.067 0.000 0.267 7 A C 0.859 178.366 177.584 -0.129 0.000 1.421 7 A CA 1.045 52.998 52.037 -0.140 0.000 0.831 7 A CB -2.104 16.835 19.000 -0.102 0.000 1.041 7 A HN 1.006 nan 8.150 nan 0.000 0.623 8 G N -1.238 107.448 108.800 -0.190 0.000 3.244 8 G HA2 0.517 4.517 3.960 0.067 0.000 0.197 8 G HA3 0.517 4.517 3.960 0.067 0.000 0.197 8 G C 0.707 175.531 174.900 -0.126 0.000 1.531 8 G CA 0.263 45.278 45.100 -0.141 0.000 0.747 8 G HN 1.117 nan 8.290 nan 0.000 0.763 9 F N 0.768 120.652 119.950 -0.110 0.000 2.325 9 F HA 0.410 4.988 4.527 0.085 0.000 0.299 9 F C 0.955 176.672 175.800 -0.137 0.000 1.090 9 F CA -0.308 57.617 58.000 -0.126 0.000 1.392 9 F CB -0.481 38.423 39.000 -0.160 0.000 1.053 9 F HN -0.109 nan 8.300 nan 0.000 0.521 10 I N 2.113 122.307 120.570 -0.625 0.000 2.421 10 I HA 0.032 4.242 4.170 0.067 0.000 0.291 10 I C 1.542 177.516 176.117 -0.238 0.000 1.089 10 I CA -0.074 60.993 61.300 -0.389 0.000 1.354 10 I CB 1.065 38.742 38.000 -0.539 0.000 1.413 10 I HN 0.120 nan 8.210 nan 0.000 0.513 11 E N 7.018 127.148 120.200 -0.116 0.000 2.021 11 E HA -0.200 4.190 4.350 0.067 0.000 0.200 11 E C 0.234 176.775 176.600 -0.099 0.000 1.015 11 E CA 1.746 58.102 56.400 -0.072 0.000 0.824 11 E CB 0.229 29.922 29.700 -0.011 0.000 0.762 11 E HN 0.808 nan 8.360 nan 0.000 0.454 12 N N -1.954 116.679 118.700 -0.112 0.000 2.972 12 N HA 0.333 5.113 4.740 0.067 0.000 0.262 12 N C -0.244 175.127 175.510 -0.232 0.000 1.478 12 N CA -0.420 52.554 53.050 -0.128 0.000 0.841 12 N CB 0.911 39.370 38.487 -0.048 0.000 1.512 12 N HN 0.159 nan 8.380 nan 0.000 0.548 13 G N -0.975 107.700 108.800 -0.209 0.000 2.547 13 G HA2 0.432 4.432 3.960 0.067 0.000 0.291 13 G HA3 0.432 4.432 3.960 0.067 0.000 0.291 13 G C -1.183 173.661 174.900 -0.093 0.000 1.211 13 G CA -0.545 44.381 45.100 -0.289 0.000 0.950 13 G HN 0.429 nan 8.290 nan 0.000 0.504 14 W N 0.403 121.663 121.300 -0.066 0.000 2.318 14 W HA 0.416 5.118 4.660 0.070 0.000 0.315 14 W C 0.770 177.255 176.519 -0.057 0.000 1.033 14 W CA -1.105 56.210 57.345 -0.050 0.000 1.275 14 W CB 0.833 30.275 29.460 -0.031 0.000 1.250 14 W HN 0.781 nan 8.180 nan 0.000 0.421 15 E N 1.487 121.782 120.200 0.158 0.000 2.268 15 E HA -0.104 4.286 4.350 0.067 0.000 0.195 15 E C 2.022 178.661 176.600 0.064 0.000 0.995 15 E CA 1.083 57.523 56.400 0.068 0.000 0.836 15 E CB 0.183 29.904 29.700 0.034 0.000 0.763 15 E HN 0.637 nan 8.360 nan 0.000 0.491 16 G N 0.918 109.766 108.800 0.081 0.000 2.650 16 G HA2 -0.092 3.908 3.960 0.067 0.000 0.214 16 G HA3 -0.092 3.908 3.960 0.067 0.000 0.214 16 G C 0.593 175.533 174.900 0.067 0.000 1.136 16 G CA -0.254 44.870 45.100 0.039 0.000 0.789 16 G HN 0.075 nan 8.290 nan 0.000 0.536 17 L N 1.953 123.261 121.223 0.141 0.000 2.385 17 L HA 0.398 4.778 4.340 0.067 0.000 0.285 17 L C 0.948 177.876 176.870 0.098 0.000 1.125 17 L CA -0.404 54.532 54.840 0.161 0.000 0.890 17 L CB 0.469 42.700 42.059 0.286 0.000 1.251 17 L HN 0.217 nan 8.230 nan 0.000 0.445 18 I N -0.180 120.438 120.570 0.081 0.000 4.057 18 I HA 0.357 4.567 4.170 0.067 0.000 0.334 18 I C 0.841 177.006 176.117 0.079 0.000 1.308 18 I CA 0.519 61.855 61.300 0.061 0.000 1.125 18 I CB -0.270 37.756 38.000 0.043 0.000 1.034 18 I HN 0.345 nan 8.210 nan 0.000 0.401 19 N N 1.787 120.549 118.700 0.103 0.000 2.268 19 N HA 0.449 5.229 4.740 0.067 0.000 0.204 19 N C 0.479 176.073 175.510 0.141 0.000 1.124 19 N CA 0.680 53.801 53.050 0.118 0.000 0.838 19 N CB 1.189 39.748 38.487 0.121 0.000 0.994 19 N HN 0.607 nan 8.380 nan 0.000 0.489 20 G N -1.064 107.828 108.800 0.153 0.000 2.313 20 G HA2 0.111 4.111 3.960 0.067 0.000 0.296 20 G HA3 0.111 4.111 3.960 0.067 0.000 0.296 20 G C -0.847 174.184 174.900 0.217 0.000 1.356 20 G CA -0.750 44.464 45.100 0.190 0.000 0.833 20 G HN 0.019 nan 8.290 nan 0.000 0.552 21 W N -0.346 120.815 121.300 -0.231 0.000 2.523 21 W HA 0.362 5.060 4.660 0.062 0.000 0.278 21 W C 0.517 176.596 176.519 -0.735 0.000 1.236 21 W CA 0.403 57.417 57.345 -0.553 0.000 1.306 21 W CB -0.281 28.691 29.460 -0.814 0.000 1.101 21 W HN 0.418 nan 8.180 nan 0.000 0.577 22 Y N -1.067 119.330 120.300 0.161 0.000 2.605 22 Y HA 0.762 5.357 4.550 0.074 0.000 0.343 22 Y C 0.761 176.684 175.900 0.039 0.000 1.036 22 Y CA -0.885 57.227 58.100 0.019 0.000 1.065 22 Y CB 1.613 40.053 38.460 -0.034 0.000 1.288 22 Y HN -0.188 nan 8.280 nan 0.000 0.481 23 G N 0.054 108.931 108.800 0.129 0.000 2.428 23 G HA2 0.526 4.526 3.960 0.067 0.000 0.304 23 G HA3 0.526 4.526 3.960 0.067 0.000 0.304 23 G C -2.455 172.446 174.900 0.000 0.000 1.303 23 G CA -0.966 44.212 45.100 0.129 0.000 0.825 23 G HN 0.269 nan 8.290 nan 0.000 0.484 24 F N 0.213 120.385 119.950 0.370 0.000 2.507 24 F HA 0.751 5.318 4.527 0.066 0.000 0.325 24 F C 0.469 176.412 175.800 0.237 0.000 1.116 24 F CA -0.715 57.487 58.000 0.337 0.000 0.930 24 F CB 2.504 41.642 39.000 0.231 0.000 1.146 24 F HN 0.388 nan 8.300 nan 0.000 0.447 25 R N 2.587 123.282 120.500 0.326 0.000 2.393 25 R HA 0.484 4.864 4.340 0.067 0.000 0.315 25 R C -1.316 175.042 176.300 0.098 0.000 0.952 25 R CA -0.695 55.387 56.100 -0.030 0.000 0.842 25 R CB 0.814 30.805 30.300 -0.515 0.000 1.163 25 R HN 0.908 nan 8.270 nan 0.000 0.450 26 H N 1.001 120.087 119.070 0.027 0.000 2.621 26 H HA 0.526 5.122 4.556 0.065 0.000 0.360 26 H C -1.289 174.030 175.328 -0.015 0.000 1.163 26 H CA -1.018 55.046 56.048 0.027 0.000 1.194 26 H CB 1.770 31.545 29.762 0.021 0.000 1.649 26 H HN 0.349 nan 8.280 nan 0.000 0.532 27 Q N 2.062 121.923 119.800 0.102 0.000 2.304 27 Q HA 0.392 4.772 4.340 0.067 0.000 0.270 27 Q C -1.413 174.634 176.000 0.079 0.000 1.035 27 Q CA -0.578 55.248 55.803 0.039 0.000 0.781 27 Q CB 1.463 30.195 28.738 -0.010 0.000 1.261 27 Q HN 1.000 nan 8.270 nan 0.000 0.444 28 N N 1.602 120.351 118.700 0.082 0.000 3.506 28 N HA 0.497 5.277 4.740 0.067 0.000 0.331 28 N C -0.280 175.244 175.510 0.024 0.000 1.631 28 N CA -0.107 52.968 53.050 0.042 0.000 0.786 28 N CB -0.141 38.373 38.487 0.044 0.000 2.023 28 N HN 0.373 nan 8.380 nan 0.000 0.621 29 A N -0.892 121.938 122.820 0.016 0.000 2.066 29 A HA -0.039 4.321 4.320 0.067 0.000 0.218 29 A C 1.593 179.187 177.584 0.018 0.000 1.157 29 A CA 1.119 53.163 52.037 0.013 0.000 0.670 29 A CB -0.760 18.248 19.000 0.012 0.000 0.804 29 A HN 0.654 nan 8.150 nan 0.000 0.453 30 Q N -1.205 118.614 119.800 0.031 0.000 2.425 30 Q HA 0.359 4.739 4.340 0.067 0.000 0.204 30 Q C 0.876 176.895 176.000 0.033 0.000 0.933 30 Q CA 0.326 56.149 55.803 0.034 0.000 0.939 30 Q CB 0.207 28.971 28.738 0.044 0.000 1.044 30 Q HN 0.770 nan 8.270 nan 0.000 0.513 31 G N 1.509 110.325 108.800 0.028 0.000 2.362 31 G HA2 -0.170 3.830 3.960 0.067 0.000 0.517 31 G HA3 -0.170 3.830 3.960 0.067 0.000 0.517 31 G C -1.290 173.592 174.900 -0.030 0.000 1.256 31 G CA -0.487 44.611 45.100 -0.004 0.000 1.027 31 G HN 0.260 nan 8.290 nan 0.000 0.491 32 E N -0.679 119.454 120.200 -0.113 0.000 2.232 32 E HA 0.763 5.153 4.350 0.067 0.000 0.265 32 E C 0.230 176.595 176.600 -0.392 0.000 1.001 32 E CA -0.428 55.804 56.400 -0.281 0.000 0.870 32 E CB 1.928 31.487 29.700 -0.235 0.000 1.175 32 E HN 1.839 nan 8.360 nan 0.000 0.407 33 G N 0.286 108.625 108.800 -0.769 0.000 2.732 33 G HA2 0.507 4.507 3.960 0.067 0.000 0.296 33 G HA3 0.507 4.507 3.960 0.067 0.000 0.296 33 G C -1.365 173.320 174.900 -0.357 0.000 1.448 33 G CA -0.746 44.069 45.100 -0.473 0.000 0.911 33 G HN 0.461 nan 8.290 nan 0.000 0.528 34 T N 0.290 114.770 114.554 -0.123 0.000 2.841 34 T HA 0.750 5.140 4.350 0.067 0.000 0.285 34 T C -0.251 174.509 174.700 0.100 0.000 0.991 34 T CA -0.145 61.931 62.100 -0.040 0.000 0.966 34 T CB 1.617 70.389 68.868 -0.160 0.000 0.962 34 T HN 1.300 nan 8.240 nan 0.000 0.438 35 A N 2.222 125.174 122.820 0.221 0.000 2.374 35 A HA 0.899 5.259 4.320 0.067 0.000 0.305 35 A C 0.039 177.834 177.584 0.352 0.000 1.053 35 A CA -0.862 51.326 52.037 0.251 0.000 0.726 35 A CB 1.060 20.196 19.000 0.226 0.000 1.229 35 A HN 1.064 nan 8.150 nan 0.000 0.431 36 A N 1.367 124.358 122.820 0.285 0.000 2.332 36 A HA 0.552 4.912 4.320 0.067 0.000 0.258 36 A C -0.192 177.601 177.584 0.348 0.000 1.087 36 A CA 0.050 52.264 52.037 0.296 0.000 0.802 36 A CB 0.218 19.353 19.000 0.226 0.000 1.042 36 A HN 0.848 nan 8.150 nan 0.000 0.489 37 D N -0.792 119.810 120.400 0.337 0.000 2.381 37 D HA 0.357 5.037 4.640 0.067 0.000 0.235 37 D C 0.375 176.841 176.300 0.276 0.000 1.068 37 D CA -0.365 53.853 54.000 0.363 0.000 0.832 37 D CB 0.540 41.568 40.800 0.380 0.000 1.101 37 D HN 0.454 nan 8.370 nan 0.000 0.515 38 Y N 4.038 124.425 120.300 0.146 0.000 2.163 38 Y HA -0.132 4.458 4.550 0.066 0.000 0.288 38 Y C 1.967 177.903 175.900 0.060 0.000 1.136 38 Y CA 1.535 59.687 58.100 0.086 0.000 1.147 38 Y CB 0.139 38.637 38.460 0.064 0.000 0.987 38 Y HN 0.342 nan 8.280 nan 0.000 0.509 39 K N 0.346 120.883 120.400 0.228 0.000 2.009 39 K HA -0.165 4.195 4.320 0.067 0.000 0.210 39 K C 2.340 178.944 176.600 0.007 0.000 1.049 39 K CA 2.124 58.489 56.287 0.130 0.000 0.929 39 K CB -0.666 31.917 32.500 0.138 0.000 0.714 39 K HN 0.440 nan 8.250 nan 0.000 0.440 40 S N -1.410 114.302 115.700 0.021 0.000 2.414 40 S HA -0.064 4.446 4.470 0.067 0.000 0.227 40 S C 2.029 176.655 174.600 0.043 0.000 1.022 40 S CA 1.326 59.503 58.200 -0.039 0.000 0.958 40 S CB -0.566 62.538 63.200 -0.160 0.000 0.797 40 S HN 0.252 nan 8.310 nan 0.000 0.493 41 T N 1.958 116.554 114.554 0.070 0.000 2.737 41 T HA -0.077 4.313 4.350 0.067 0.000 0.265 41 T C 1.960 176.385 174.700 -0.458 0.000 1.038 41 T CA 1.711 63.730 62.100 -0.134 0.000 1.144 41 T CB -0.421 68.371 68.868 -0.126 0.000 0.866 41 T HN 0.356 nan 8.240 nan 0.000 0.434 42 Q N 1.014 120.550 119.800 -0.441 0.000 2.079 42 Q HA -0.016 4.364 4.340 0.067 0.000 0.200 42 Q C 2.492 178.303 176.000 -0.315 0.000 0.974 42 Q CA 1.568 57.091 55.803 -0.466 0.000 0.840 42 Q CB -0.743 27.663 28.738 -0.553 0.000 0.898 42 Q HN 0.442 nan 8.270 nan 0.000 0.430 43 S N -0.917 114.651 115.700 -0.219 0.000 2.382 43 S HA -0.130 4.380 4.470 0.067 0.000 0.228 43 S C 1.816 176.303 174.600 -0.188 0.000 1.027 43 S CA 1.260 59.367 58.200 -0.156 0.000 0.991 43 S CB -0.335 62.801 63.200 -0.105 0.000 0.823 43 S HN 0.498 nan 8.310 nan 0.000 0.469 44 A N 1.179 123.842 122.820 -0.262 0.000 1.872 44 A HA 0.161 4.521 4.320 0.067 0.000 0.214 44 A C 2.125 179.393 177.584 -0.527 0.000 1.187 44 A CA 1.127 52.971 52.037 -0.322 0.000 0.614 44 A CB -0.688 18.155 19.000 -0.263 0.000 0.826 44 A HN 0.593 nan 8.150 nan 0.000 0.442 45 I N 0.129 120.240 120.570 -0.765 0.000 2.226 45 I HA -0.243 3.967 4.170 0.067 0.000 0.245 45 I C 1.700 177.656 176.117 -0.268 0.000 1.100 45 I CA 1.444 62.383 61.300 -0.603 0.000 1.374 45 I CB -0.380 37.268 38.000 -0.588 0.000 1.057 45 I HN 0.253 nan 8.210 nan 0.000 0.413 46 D N 0.434 120.701 120.400 -0.222 0.000 2.144 46 D HA -0.183 4.497 4.640 0.067 0.000 0.199 46 D C 2.239 178.496 176.300 -0.072 0.000 0.984 46 D CA 1.128 55.057 54.000 -0.119 0.000 0.834 46 D CB -0.238 40.502 40.800 -0.100 0.000 0.955 46 D HN 0.433 nan 8.370 nan 0.000 0.465 47 Q N -0.359 119.395 119.800 -0.076 0.000 2.119 47 Q HA -0.059 4.321 4.340 0.067 0.000 0.201 47 Q C 2.116 178.127 176.000 0.017 0.000 0.972 47 Q CA 0.580 56.373 55.803 -0.016 0.000 0.847 47 Q CB 0.084 28.816 28.738 -0.009 0.000 0.903 47 Q HN 0.246 nan 8.270 nan 0.000 0.433 48 I N 0.211 120.783 120.570 0.004 0.000 2.353 48 I HA -0.211 3.999 4.170 0.067 0.000 0.248 48 I C 2.147 178.287 176.117 0.039 0.000 1.119 48 I CA 1.339 62.673 61.300 0.055 0.000 1.417 48 I CB -0.305 37.767 38.000 0.120 0.000 1.078 48 I HN 0.123 nan 8.210 nan 0.000 0.421 49 T N 0.017 114.574 114.554 0.005 0.000 2.720 49 T HA -0.157 4.233 4.350 0.067 0.000 0.268 49 T C 2.017 176.724 174.700 0.012 0.000 1.037 49 T CA 1.486 63.589 62.100 0.005 0.000 1.144 49 T CB -0.970 67.888 68.868 -0.017 0.000 0.864 49 T HN 0.535 nan 8.240 nan 0.000 0.444 50 G N 1.714 110.520 108.800 0.010 0.000 2.440 50 G HA2 -0.247 3.753 3.960 0.067 0.000 0.218 50 G HA3 -0.247 3.753 3.960 0.067 0.000 0.218 50 G C 1.600 176.515 174.900 0.025 0.000 1.154 50 G CA 0.803 45.913 45.100 0.016 0.000 0.767 50 G HN 0.446 nan 8.290 nan 0.000 0.552 51 K N -0.234 120.188 120.400 0.038 0.000 2.097 51 K HA 0.079 4.439 4.320 0.067 0.000 0.206 51 K C 2.496 179.116 176.600 0.033 0.000 1.049 51 K CA 0.715 57.027 56.287 0.043 0.000 0.933 51 K CB -0.250 32.288 32.500 0.064 0.000 0.717 51 K HN 0.279 nan 8.250 nan 0.000 0.442 52 L N 1.131 122.373 121.223 0.031 0.000 2.093 52 L HA -0.161 4.219 4.340 0.067 0.000 0.208 52 L C 1.835 178.716 176.870 0.018 0.000 1.085 52 L CA 0.755 55.610 54.840 0.025 0.000 0.755 52 L CB -0.439 41.636 42.059 0.025 0.000 0.904 52 L HN 0.183 nan 8.230 nan 0.000 0.435 53 N N 0.243 118.953 118.700 0.016 0.000 2.205 53 N HA -0.178 4.602 4.740 0.067 0.000 0.186 53 N C 1.896 177.414 175.510 0.013 0.000 1.015 53 N CA 1.185 54.243 53.050 0.013 0.000 0.862 53 N CB -0.184 38.309 38.487 0.011 0.000 0.986 53 N HN 0.311 nan 8.380 nan 0.000 0.429 54 R N 0.032 120.542 120.500 0.016 0.000 2.075 54 R HA 0.146 4.526 4.340 0.067 0.000 0.226 54 R C 1.993 178.304 176.300 0.018 0.000 1.114 54 R CA 0.667 56.777 56.100 0.018 0.000 0.972 54 R CB -0.036 30.275 30.300 0.019 0.000 0.869 54 R HN 0.208 nan 8.270 nan 0.000 0.437 55 L N 0.383 121.617 121.223 0.017 0.000 2.249 55 L HA 0.110 4.490 4.340 0.067 0.000 0.207 55 L C 0.567 177.440 176.870 0.004 0.000 1.090 55 L CA 0.150 54.998 54.840 0.013 0.000 0.802 55 L CB 0.046 42.115 42.059 0.016 0.000 0.947 55 L HN 0.034 nan 8.230 nan 0.000 0.453 56 I N 0.759 121.333 120.570 0.005 0.000 2.440 56 I HA 0.257 4.467 4.170 0.067 0.000 0.294 56 I C 1.247 177.364 176.117 -0.000 0.000 0.995 56 I CA 0.072 61.373 61.300 0.001 0.000 1.306 56 I CB 0.371 38.374 38.000 0.004 0.000 1.407 56 I HN 0.305 nan 8.210 nan 0.000 0.501 57 G N 5.097 113.894 108.800 -0.005 0.000 2.221 57 G HA2 -0.277 3.723 3.960 0.067 0.000 0.265 57 G HA3 -0.277 3.723 3.960 0.067 0.000 0.265 57 G C 0.372 175.270 174.900 -0.004 0.000 1.041 57 G CA -0.155 44.942 45.100 -0.004 0.000 0.807 57 G HN 0.631 nan 8.290 nan 0.000 0.502 58 K N 0.558 120.954 120.400 -0.007 0.000 2.355 58 K HA 0.357 4.717 4.320 0.067 0.000 0.270 58 K C 0.781 177.377 176.600 -0.007 0.000 1.003 58 K CA 0.282 56.566 56.287 -0.005 0.000 0.957 58 K CB 0.440 32.934 32.500 -0.010 0.000 0.939 58 K HN 0.167 nan 8.250 nan 0.000 0.482 59 T N 3.193 117.746 114.554 -0.001 0.000 2.832 59 T HA 0.140 4.530 4.350 0.067 0.000 0.296 59 T C -0.050 174.650 174.700 -0.001 0.000 0.968 59 T CA -0.537 61.562 62.100 -0.002 0.000 1.107 59 T CB 0.255 69.122 68.868 -0.001 0.000 0.916 59 T HN 0.423 nan 8.240 nan 0.000 0.517 60 N N 2.908 121.607 118.700 -0.001 0.000 2.361 60 N HA 0.214 4.994 4.740 0.067 0.000 0.302 60 N C -0.096 175.417 175.510 0.005 0.000 1.074 60 N CA -0.723 52.333 53.050 0.010 0.000 0.850 60 N CB 1.908 40.401 38.487 0.010 0.000 1.228 60 N HN 0.659 nan 8.380 nan 0.000 0.491 61 Q N -0.028 119.775 119.800 0.005 0.000 2.354 61 Q HA 0.188 4.568 4.340 0.067 0.000 0.244 61 Q C -0.230 175.680 176.000 -0.150 0.000 0.969 61 Q CA -0.384 55.361 55.803 -0.097 0.000 0.885 61 Q CB 1.336 29.972 28.738 -0.169 0.000 1.241 61 Q HN 0.423 nan 8.270 nan 0.000 0.461 62 Q N 1.219 120.881 119.800 -0.229 0.000 2.293 62 Q HA 0.304 4.684 4.340 0.067 0.000 0.251 62 Q C -1.597 174.155 176.000 -0.413 0.000 0.930 62 Q CA -0.195 55.501 55.803 -0.178 0.000 0.893 62 Q CB 0.555 29.226 28.738 -0.111 0.000 1.215 62 Q HN 0.568 nan 8.270 nan 0.000 0.425 63 F N 1.618 121.561 119.950 -0.011 0.000 2.551 63 F HA 0.370 4.937 4.527 0.066 0.000 0.316 63 F C 0.041 175.835 175.800 -0.009 0.000 1.089 63 F CA -0.747 57.249 58.000 -0.007 0.000 0.915 63 F CB 1.955 40.949 39.000 -0.010 0.000 1.186 63 F HN 0.515 nan 8.300 nan 0.000 0.456 64 E N 1.779 122.077 120.200 0.164 0.000 2.254 64 E HA 0.493 4.883 4.350 0.067 0.000 0.258 64 E C -0.996 175.656 176.600 0.086 0.000 1.033 64 E CA -1.108 55.346 56.400 0.090 0.000 0.893 64 E CB 1.647 31.377 29.700 0.050 0.000 1.204 64 E HN 0.426 nan 8.360 nan 0.000 0.425 65 L N 2.141 123.390 121.223 0.044 0.000 2.410 65 L HA 0.085 4.465 4.340 0.067 0.000 0.273 65 L C 0.934 177.819 176.870 0.025 0.000 1.152 65 L CA 0.438 55.290 54.840 0.020 0.000 0.855 65 L CB 0.242 42.297 42.059 -0.006 0.000 1.129 65 L HN 0.596 nan 8.230 nan 0.000 0.463 66 I N -1.962 118.620 120.570 0.021 0.000 4.288 66 I HA 0.264 4.474 4.170 0.067 0.000 0.331 66 I C -0.057 176.067 176.117 0.010 0.000 1.322 66 I CA -0.345 60.971 61.300 0.025 0.000 1.149 66 I CB 0.427 38.453 38.000 0.043 0.000 1.112 66 I HN 0.468 nan 8.210 nan 0.000 0.403 67 D N 0.432 120.827 120.400 -0.009 0.000 2.689 67 D HA 0.375 5.055 4.640 0.067 0.000 0.255 67 D C -0.870 175.398 176.300 -0.054 0.000 1.113 67 D CA -0.716 53.272 54.000 -0.022 0.000 1.115 67 D CB 0.627 41.415 40.800 -0.019 0.000 1.334 67 D HN -0.033 nan 8.370 nan 0.000 0.621 68 N N -0.753 117.905 118.700 -0.070 0.000 2.500 68 N HA 0.130 4.910 4.740 0.067 0.000 0.291 68 N C -0.330 175.084 175.510 -0.159 0.000 1.092 68 N CA -0.226 52.752 53.050 -0.119 0.000 0.890 68 N CB 2.016 40.471 38.487 -0.053 0.000 1.466 68 N HN 0.478 nan 8.380 nan 0.000 0.507 69 E N 1.676 121.675 120.200 -0.336 0.000 2.152 69 E HA -0.052 4.338 4.350 0.067 0.000 0.192 69 E C 0.505 177.012 176.600 -0.156 0.000 0.983 69 E CA 1.364 57.566 56.400 -0.330 0.000 0.818 69 E CB 0.132 29.505 29.700 -0.546 0.000 0.758 69 E HN 0.533 nan 8.360 nan 0.000 0.467 70 F N -0.002 119.954 119.950 0.010 0.000 2.387 70 F HA 0.146 4.713 4.527 0.067 0.000 0.294 70 F C 1.186 176.991 175.800 0.009 0.000 1.093 70 F CA 0.283 58.288 58.000 0.008 0.000 1.420 70 F CB 0.063 39.068 39.000 0.008 0.000 1.086 70 F HN -0.151 nan 8.300 nan 0.000 0.531 71 N N 0.895 119.688 118.700 0.155 0.000 2.576 71 N HA 0.042 4.822 4.740 0.067 0.000 0.269 71 N C -0.976 174.561 175.510 0.045 0.000 1.058 71 N CA -0.029 53.077 53.050 0.092 0.000 0.860 71 N CB 1.043 39.584 38.487 0.089 0.000 1.249 71 N HN 0.129 nan 8.380 nan 0.000 0.525 72 E N 2.599 122.820 120.200 0.036 0.000 2.529 72 E HA -0.021 4.369 4.350 0.067 0.000 0.259 72 E C 0.721 177.331 176.600 0.016 0.000 0.966 72 E CA 0.313 56.725 56.400 0.019 0.000 0.937 72 E CB 0.878 30.590 29.700 0.020 0.000 0.923 72 E HN 0.551 nan 8.360 nan 0.000 0.468 73 I N -0.024 120.552 120.570 0.010 0.000 3.079 73 I HA 0.067 4.277 4.170 0.067 0.000 0.295 73 I C 0.692 176.816 176.117 0.012 0.000 1.094 73 I CA -0.855 60.452 61.300 0.012 0.000 1.295 73 I CB 0.411 38.417 38.000 0.009 0.000 1.443 73 I HN 0.414 nan 8.210 nan 0.000 0.607 74 E N 3.223 123.430 120.200 0.012 0.000 2.652 74 E HA -0.098 4.292 4.350 0.067 0.000 0.255 74 E C -0.025 176.581 176.600 0.010 0.000 0.952 74 E CA -0.117 56.289 56.400 0.010 0.000 0.947 74 E CB 0.477 30.183 29.700 0.009 0.000 0.912 74 E HN 0.689 nan 8.360 nan 0.000 0.489 75 Q N 1.920 121.724 119.800 0.007 0.000 2.226 75 Q HA -0.241 4.139 4.340 0.067 0.000 0.204 75 Q C 2.044 178.046 176.000 0.004 0.000 0.975 75 Q CA 1.680 57.486 55.803 0.006 0.000 0.866 75 Q CB -0.048 28.692 28.738 0.004 0.000 0.915 75 Q HN 0.729 nan 8.270 nan 0.000 0.440 76 Q N 0.685 120.484 119.800 -0.001 0.000 2.046 76 Q HA -0.140 4.240 4.340 0.067 0.000 0.200 76 Q C 2.003 178.005 176.000 0.003 0.000 0.975 76 Q CA 1.061 56.859 55.803 -0.008 0.000 0.836 76 Q CB 0.043 28.773 28.738 -0.014 0.000 0.896 76 Q HN 0.384 nan 8.270 nan 0.000 0.428 77 I N 0.007 120.584 120.570 0.013 0.000 2.315 77 I HA -0.143 4.067 4.170 0.067 0.000 0.248 77 I C 2.316 178.457 176.117 0.039 0.000 1.117 77 I CA 0.906 62.222 61.300 0.028 0.000 1.404 77 I CB -0.729 37.286 38.000 0.026 0.000 1.071 77 I HN 0.354 nan 8.210 nan 0.000 0.419 78 G N 1.304 110.122 108.800 0.029 0.000 2.440 78 G HA2 -0.289 3.711 3.960 0.067 0.000 0.218 78 G HA3 -0.289 3.711 3.960 0.067 0.000 0.218 78 G C 1.367 176.297 174.900 0.049 0.000 1.154 78 G CA 1.266 46.385 45.100 0.033 0.000 0.767 78 G HN 0.437 nan 8.290 nan 0.000 0.552 79 N N -0.242 118.483 118.700 0.042 0.000 2.188 79 N HA -0.061 4.719 4.740 0.067 0.000 0.184 79 N C 2.180 177.757 175.510 0.112 0.000 1.018 79 N CA 0.975 54.058 53.050 0.055 0.000 0.858 79 N CB -0.031 38.461 38.487 0.009 0.000 0.989 79 N HN 0.205 nan 8.380 nan 0.000 0.426 80 V N 1.287 121.262 119.914 0.103 0.000 2.307 80 V HA -0.189 3.971 4.120 0.067 0.000 0.245 80 V C 2.068 178.321 176.094 0.264 0.000 1.045 80 V CA 1.360 63.782 62.300 0.205 0.000 1.024 80 V CB -0.483 31.419 31.823 0.133 0.000 0.651 80 V HN 0.295 nan 8.190 nan 0.000 0.449 81 I N 0.633 121.293 120.570 0.149 0.000 2.118 81 I HA -0.284 3.926 4.170 0.067 0.000 0.241 81 I C 2.417 178.594 176.117 0.099 0.000 1.070 81 I CA 1.815 63.178 61.300 0.105 0.000 1.327 81 I CB -0.543 37.494 38.000 0.062 0.000 1.034 81 I HN 0.359 nan 8.210 nan 0.000 0.405 82 N N -0.073 118.692 118.700 0.108 0.000 2.120 82 N HA -0.242 4.538 4.740 0.067 0.000 0.188 82 N C 1.402 176.992 175.510 0.134 0.000 1.024 82 N CA 1.228 54.334 53.050 0.094 0.000 0.852 82 N CB -0.550 37.987 38.487 0.084 0.000 1.003 82 N HN 0.504 nan 8.380 nan 0.000 0.424 83 W N 1.809 123.106 121.300 -0.004 0.000 2.358 83 W HA -0.098 4.603 4.660 0.067 0.000 0.303 83 W C 1.947 178.464 176.519 -0.005 0.000 1.208 83 W CA 1.504 58.846 57.345 -0.005 0.000 1.274 83 W CB -0.664 28.793 29.460 -0.005 0.000 1.138 83 W HN -0.101 nan 8.180 nan 0.000 0.515 84 T N 0.765 115.281 114.554 -0.064 0.000 2.777 84 T HA -0.150 4.240 4.350 0.067 0.000 0.266 84 T C 1.885 176.466 174.700 -0.198 0.000 1.040 84 T CA 1.557 63.496 62.100 -0.268 0.000 1.141 84 T CB -0.307 68.528 68.868 -0.055 0.000 0.868 84 T HN 0.132 nan 8.240 nan 0.000 0.444 85 R N 0.940 121.388 120.500 -0.087 0.000 2.083 85 R HA -0.112 4.268 4.340 0.067 0.000 0.237 85 R C 2.191 178.443 176.300 -0.078 0.000 1.137 85 R CA 1.649 57.708 56.100 -0.069 0.000 0.951 85 R CB -0.390 29.889 30.300 -0.036 0.000 0.851 85 R HN 0.413 nan 8.270 nan 0.000 0.434 86 D N 0.375 120.725 120.400 -0.083 0.000 2.097 86 D HA -0.143 4.537 4.640 0.067 0.000 0.195 86 D C 1.788 178.015 176.300 -0.123 0.000 0.989 86 D CA 1.483 55.437 54.000 -0.076 0.000 0.827 86 D CB -0.310 40.462 40.800 -0.047 0.000 0.966 86 D HN 0.231 nan 8.370 nan 0.000 0.456 87 A N 1.195 123.873 122.820 -0.237 0.000 1.908 87 A HA -0.196 4.164 4.320 0.067 0.000 0.218 87 A C 2.168 179.639 177.584 -0.189 0.000 1.181 87 A CA 1.584 53.455 52.037 -0.277 0.000 0.627 87 A CB -0.422 18.284 19.000 -0.490 0.000 0.818 87 A HN 0.069 nan 8.150 nan 0.000 0.445 88 M N -0.307 119.204 119.600 -0.148 0.000 2.080 88 M HA -0.124 4.396 4.480 0.067 0.000 0.260 88 M C 2.217 178.550 176.300 0.055 0.000 1.068 88 M CA 2.217 57.487 55.300 -0.049 0.000 1.109 88 M CB -2.223 30.381 32.600 0.007 0.000 1.342 88 M HN 0.434 nan 8.290 nan 0.000 0.405 89 T N 0.652 115.231 114.554 0.041 0.000 2.720 89 T HA -0.134 4.256 4.350 0.067 0.000 0.268 89 T C 1.760 176.504 174.700 0.074 0.000 1.037 89 T CA 1.270 63.418 62.100 0.080 0.000 1.144 89 T CB -0.112 68.771 68.868 0.026 0.000 0.864 89 T HN 0.322 nan 8.240 nan 0.000 0.444 90 E N 0.881 121.084 120.200 0.006 0.000 2.077 90 E HA -0.041 4.349 4.350 0.067 0.000 0.193 90 E C 2.278 178.882 176.600 0.007 0.000 0.989 90 E CA 0.816 57.217 56.400 0.001 0.000 0.800 90 E CB -0.445 29.226 29.700 -0.048 0.000 0.746 90 E HN 0.527 nan 8.360 nan 0.000 0.452 91 I N -0.531 119.991 120.570 -0.080 0.000 2.179 91 I HA -0.249 3.961 4.170 0.067 0.000 0.242 91 I C 2.334 178.389 176.117 -0.103 0.000 1.088 91 I CA 1.327 62.525 61.300 -0.171 0.000 1.357 91 I CB -0.371 37.413 38.000 -0.360 0.000 1.051 91 I HN 0.139 nan 8.210 nan 0.000 0.409 92 W N 0.632 121.945 121.300 0.022 0.000 2.388 92 W HA -0.150 4.549 4.660 0.066 0.000 0.294 92 W C 2.882 179.418 176.519 0.028 0.000 1.212 92 W CA 0.792 58.149 57.345 0.020 0.000 1.271 92 W CB -0.311 29.139 29.460 -0.018 0.000 1.126 92 W HN -0.032 nan 8.180 nan 0.000 0.535 93 S N -0.547 115.298 115.700 0.243 0.000 2.368 93 S HA -0.277 4.233 4.470 0.067 0.000 0.225 93 S C 1.434 176.115 174.600 0.135 0.000 1.030 93 S CA 1.510 59.801 58.200 0.153 0.000 0.999 93 S CB -0.857 62.406 63.200 0.106 0.000 0.844 93 S HN 0.413 nan 8.310 nan 0.000 0.459 94 Y N 3.197 123.508 120.300 0.019 0.000 2.114 94 Y HA -0.198 4.392 4.550 0.067 0.000 0.284 94 Y C 2.073 177.976 175.900 0.005 0.000 1.143 94 Y CA 1.745 59.841 58.100 -0.007 0.000 1.135 94 Y CB -0.559 37.873 38.460 -0.046 0.000 0.980 94 Y HN 0.151 nan 8.280 nan 0.000 0.499 95 N N 0.690 119.451 118.700 0.101 0.000 2.069 95 N HA -0.211 4.569 4.740 0.067 0.000 0.191 95 N C 1.996 177.513 175.510 0.013 0.000 1.031 95 N CA 1.724 54.791 53.050 0.028 0.000 0.852 95 N CB -0.938 37.609 38.487 0.101 0.000 1.018 95 N HN 0.565 nan 8.380 nan 0.000 0.423 96 A N 0.821 123.699 122.820 0.098 0.000 1.877 96 A HA -0.166 4.194 4.320 0.067 0.000 0.216 96 A C 2.193 179.771 177.584 -0.011 0.000 1.186 96 A CA 1.699 53.778 52.037 0.069 0.000 0.620 96 A CB -0.654 18.401 19.000 0.091 0.000 0.822 96 A HN 0.417 nan 8.150 nan 0.000 0.443 97 E N -0.740 119.430 120.200 -0.050 0.000 2.077 97 E HA -0.186 4.204 4.350 0.067 0.000 0.193 97 E C 1.897 178.414 176.600 -0.138 0.000 0.989 97 E CA 1.302 57.652 56.400 -0.084 0.000 0.800 97 E CB -0.177 29.471 29.700 -0.086 0.000 0.746 97 E HN 0.493 nan 8.360 nan 0.000 0.452 98 L N 0.498 121.571 121.223 -0.251 0.000 2.056 98 L HA -0.079 4.301 4.340 0.067 0.000 0.207 98 L C 2.181 178.971 176.870 -0.132 0.000 1.078 98 L CA 1.242 55.922 54.840 -0.267 0.000 0.749 98 L CB -0.505 41.259 42.059 -0.492 0.000 0.901 98 L HN 0.264 nan 8.230 nan 0.000 0.433 99 L N -1.113 120.057 121.223 -0.089 0.000 1.989 99 L HA -0.164 4.216 4.340 0.067 0.000 0.211 99 L C 2.365 179.225 176.870 -0.018 0.000 1.071 99 L CA 2.028 56.849 54.840 -0.030 0.000 0.749 99 L CB -0.779 41.286 42.059 0.009 0.000 0.890 99 L HN 0.101 nan 8.230 nan 0.000 0.431 100 V N 0.202 120.105 119.914 -0.018 0.000 2.287 100 V HA -0.325 3.835 4.120 0.067 0.000 0.248 100 V C 2.822 178.911 176.094 -0.009 0.000 1.053 100 V CA 1.826 64.121 62.300 -0.007 0.000 1.027 100 V CB -1.265 30.553 31.823 -0.009 0.000 0.646 100 V HN 0.661 nan 8.190 nan 0.000 0.447 101 A N -0.495 122.308 122.820 -0.027 0.000 1.908 101 A HA -0.288 4.072 4.320 0.067 0.000 0.218 101 A C 2.296 179.876 177.584 -0.006 0.000 1.181 101 A CA 2.483 54.507 52.037 -0.023 0.000 0.627 101 A CB -0.531 18.444 19.000 -0.043 0.000 0.818 101 A HN 0.573 nan 8.150 nan 0.000 0.445 102 M N -0.897 118.696 119.600 -0.012 0.000 2.099 102 M HA -0.129 4.391 4.480 0.067 0.000 0.262 102 M C 1.811 178.137 176.300 0.043 0.000 1.067 102 M CA 1.964 57.269 55.300 0.007 0.000 1.124 102 M CB -0.327 32.265 32.600 -0.013 0.000 1.353 102 M HN 0.358 nan 8.290 nan 0.000 0.410 103 E N 1.048 121.270 120.200 0.037 0.000 2.085 103 E HA -0.189 4.201 4.350 0.067 0.000 0.194 103 E C 1.701 178.360 176.600 0.098 0.000 0.994 103 E CA 1.405 57.849 56.400 0.072 0.000 0.801 103 E CB -0.638 29.092 29.700 0.050 0.000 0.743 103 E HN 0.638 nan 8.360 nan 0.000 0.453 104 N N 1.019 119.753 118.700 0.058 0.000 2.166 104 N HA -0.171 4.609 4.740 0.067 0.000 0.186 104 N C 1.868 177.410 175.510 0.052 0.000 1.019 104 N CA 1.020 54.097 53.050 0.045 0.000 0.856 104 N CB -0.424 38.073 38.487 0.018 0.000 0.993 104 N HN 0.157 nan 8.380 nan 0.000 0.426 105 Q N 0.251 120.087 119.800 0.060 0.000 2.061 105 Q HA -0.154 4.226 4.340 0.067 0.000 0.204 105 Q C 2.070 178.132 176.000 0.103 0.000 0.984 105 Q CA 1.506 57.347 55.803 0.065 0.000 0.846 105 Q CB -0.382 28.391 28.738 0.058 0.000 0.902 105 Q HN 0.555 nan 8.270 nan 0.000 0.421 106 H N -1.230 117.864 119.070 0.039 0.000 2.357 106 H HA -0.076 4.520 4.556 0.068 0.000 0.301 106 H C 1.486 176.854 175.328 0.067 0.000 1.082 106 H CA 1.772 57.854 56.048 0.057 0.000 1.342 106 H CB 0.254 30.044 29.762 0.047 0.000 1.389 106 H HN 0.334 nan 8.280 nan 0.000 0.511 107 T N 1.452 116.039 114.554 0.054 0.000 2.684 107 T HA -0.136 4.254 4.350 0.067 0.000 0.267 107 T C 2.296 176.995 174.700 -0.001 0.000 1.036 107 T CA 1.581 63.693 62.100 0.021 0.000 1.148 107 T CB -0.260 68.652 68.868 0.073 0.000 0.863 107 T HN 0.275 nan 8.240 nan 0.000 0.436 108 I N 1.327 121.901 120.570 0.007 0.000 2.127 108 I HA -0.197 4.013 4.170 0.067 0.000 0.241 108 I C 2.335 178.462 176.117 0.016 0.000 1.075 108 I CA 1.324 62.626 61.300 0.003 0.000 1.334 108 I CB -0.410 37.589 38.000 -0.001 0.000 1.040 108 I HN 0.145 nan 8.210 nan 0.000 0.405 109 D N 0.737 121.154 120.400 0.028 0.000 2.144 109 D HA -0.178 4.502 4.640 0.067 0.000 0.199 109 D C 2.144 178.460 176.300 0.026 0.000 0.984 109 D CA 1.053 55.120 54.000 0.112 0.000 0.834 109 D CB -0.330 40.562 40.800 0.153 0.000 0.955 109 D HN 0.313 nan 8.370 nan 0.000 0.465 110 L N 0.429 121.569 121.223 -0.140 0.000 2.017 110 L HA -0.169 4.211 4.340 0.067 0.000 0.208 110 L C 2.184 178.994 176.870 -0.100 0.000 1.073 110 L CA 1.588 56.301 54.840 -0.212 0.000 0.745 110 L CB -0.163 41.721 42.059 -0.293 0.000 0.894 110 L HN -0.021 nan 8.230 nan 0.000 0.432 111 A N -0.753 122.083 122.820 0.027 0.000 1.930 111 A HA -0.262 4.098 4.320 0.067 0.000 0.217 111 A C 1.950 179.596 177.584 0.103 0.000 1.175 111 A CA 1.779 53.928 52.037 0.185 0.000 0.627 111 A CB -0.739 18.392 19.000 0.218 0.000 0.815 111 A HN 0.562 nan 8.150 nan 0.000 0.443 112 D N -0.413 119.993 120.400 0.010 0.000 2.117 112 D HA -0.145 4.535 4.640 0.067 0.000 0.197 112 D C 2.261 178.437 176.300 -0.207 0.000 0.987 112 D CA 1.686 55.673 54.000 -0.021 0.000 0.829 112 D CB -0.162 40.699 40.800 0.101 0.000 0.961 112 D HN 0.350 nan 8.370 nan 0.000 0.460 113 S N -0.340 115.052 115.700 -0.514 0.000 2.359 113 S HA -0.184 4.326 4.470 0.067 0.000 0.224 113 S C 1.811 176.091 174.600 -0.534 0.000 1.035 113 S CA 1.285 58.866 58.200 -1.031 0.000 1.018 113 S CB -0.311 62.189 63.200 -1.167 0.000 0.876 113 S HN 0.192 nan 8.310 nan 0.000 0.448 114 E N 0.559 120.531 120.200 -0.380 0.000 2.110 114 E HA -0.140 4.250 4.350 0.067 0.000 0.193 114 E C 1.956 178.187 176.600 -0.615 0.000 0.988 114 E CA 1.210 57.354 56.400 -0.426 0.000 0.804 114 E CB -0.486 29.000 29.700 -0.357 0.000 0.745 114 E HN 0.619 nan 8.360 nan 0.000 0.458 115 M N 0.592 119.852 119.600 -0.565 0.000 2.086 115 M HA -0.134 4.386 4.480 0.067 0.000 0.261 115 M C 2.361 178.547 176.300 -0.190 0.000 1.067 115 M CA 1.617 56.659 55.300 -0.431 0.000 1.116 115 M CB -0.398 32.107 32.600 -0.160 0.000 1.348 115 M HN -0.014 nan 8.290 nan 0.000 0.407 116 S N -0.221 115.398 115.700 -0.135 0.000 2.368 116 S HA -0.174 4.336 4.470 0.067 0.000 0.225 116 S C 1.951 176.590 174.600 0.065 0.000 1.030 116 S CA 1.607 59.829 58.200 0.036 0.000 0.999 116 S CB -0.269 62.965 63.200 0.055 0.000 0.844 116 S HN 0.587 nan 8.310 nan 0.000 0.459 117 K N 0.190 120.544 120.400 -0.077 0.000 2.032 117 K HA -0.095 4.265 4.320 0.067 0.000 0.209 117 K C 2.095 178.690 176.600 -0.008 0.000 1.048 117 K CA 1.484 57.740 56.287 -0.052 0.000 0.927 117 K CB -0.430 31.993 32.500 -0.127 0.000 0.712 117 K HN 0.321 nan 8.250 nan 0.000 0.441 118 L N 0.381 121.569 121.223 -0.060 0.000 2.046 118 L HA -0.190 4.190 4.340 0.067 0.000 0.208 118 L C 2.217 179.146 176.870 0.098 0.000 1.077 118 L CA 1.563 56.389 54.840 -0.023 0.000 0.747 118 L CB -0.612 41.360 42.059 -0.145 0.000 0.896 118 L HN 0.153 nan 8.230 nan 0.000 0.432 119 Y N 0.313 120.643 120.300 0.049 0.000 2.128 119 Y HA -0.241 4.322 4.550 0.022 0.000 0.284 119 Y C 2.435 178.476 175.900 0.235 0.000 1.154 119 Y CA 2.084 60.310 58.100 0.211 0.000 1.149 119 Y CB -0.019 38.590 38.460 0.250 0.000 0.976 119 Y HN 0.257 nan 8.280 nan 0.000 0.505 120 E N 0.203 120.548 120.200 0.242 0.000 2.150 120 E HA -0.199 4.191 4.350 0.067 0.000 0.193 120 E C 2.273 178.888 176.600 0.025 0.000 0.985 120 E CA 0.965 57.443 56.400 0.129 0.000 0.814 120 E CB -0.349 29.443 29.700 0.153 0.000 0.752 120 E HN 0.519 nan 8.360 nan 0.000 0.466 121 R N 0.703 121.216 120.500 0.022 0.000 2.075 121 R HA -0.078 4.302 4.340 0.067 0.000 0.232 121 R C 2.207 178.469 176.300 -0.065 0.000 1.126 121 R CA 1.086 57.183 56.100 -0.004 0.000 0.963 121 R CB -0.003 30.311 30.300 0.023 0.000 0.858 121 R HN -0.018 nan 8.270 nan 0.000 0.435 122 V N 1.612 121.460 119.914 -0.110 0.000 2.515 122 V HA -0.197 3.963 4.120 0.067 0.000 0.250 122 V C 2.449 178.190 176.094 -0.588 0.000 1.058 122 V CA 1.749 63.868 62.300 -0.301 0.000 1.064 122 V CB -0.512 31.153 31.823 -0.263 0.000 0.675 122 V HN 0.377 nan 8.190 nan 0.000 0.461 123 K N 0.499 120.612 120.400 -0.479 0.000 2.026 123 K HA -0.227 4.133 4.320 0.067 0.000 0.208 123 K C 2.223 178.713 176.600 -0.182 0.000 1.048 123 K CA 1.690 57.788 56.287 -0.315 0.000 0.929 123 K CB -0.087 32.401 32.500 -0.020 0.000 0.713 123 K HN 0.394 nan 8.250 nan 0.000 0.439 124 K N 0.344 120.672 120.400 -0.120 0.000 2.148 124 K HA -0.124 4.236 4.320 0.067 0.000 0.204 124 K C 2.322 178.871 176.600 -0.087 0.000 1.050 124 K CA 1.139 57.379 56.287 -0.077 0.000 0.942 124 K CB 0.015 32.492 32.500 -0.039 0.000 0.724 124 K HN 0.232 nan 8.250 nan 0.000 0.446 125 Q N 0.625 120.365 119.800 -0.100 0.000 2.030 125 Q HA -0.136 4.244 4.340 0.067 0.000 0.204 125 Q C 1.966 177.972 176.000 0.011 0.000 0.986 125 Q CA 1.415 57.197 55.803 -0.035 0.000 0.843 125 Q CB -0.072 28.612 28.738 -0.089 0.000 0.904 125 Q HN 0.307 nan 8.270 nan 0.000 0.420 126 L N -0.087 121.051 121.223 -0.141 0.000 2.465 126 L HA -0.098 4.282 4.340 0.067 0.000 0.224 126 L C 1.075 177.974 176.870 0.049 0.000 1.145 126 L CA 0.071 54.872 54.840 -0.065 0.000 0.834 126 L CB -0.213 41.681 42.059 -0.274 0.000 0.944 126 L HN 0.232 nan 8.230 nan 0.000 0.451 127 R N 0.153 120.620 120.500 -0.055 0.000 3.904 127 R HA -0.279 4.101 4.340 0.067 0.000 0.374 127 R C 1.088 177.385 176.300 -0.004 0.000 0.252 127 R CA 2.140 58.177 56.100 -0.104 0.000 1.215 127 R CB -1.248 28.836 30.300 -0.361 0.000 0.955 127 R HN 0.244 nan 8.270 nan 0.000 0.578 128 E N 1.183 121.411 120.200 0.047 0.000 2.501 128 E HA 0.149 4.539 4.350 0.067 0.000 0.201 128 E C 0.773 177.456 176.600 0.137 0.000 1.016 128 E CA -0.015 56.430 56.400 0.075 0.000 0.920 128 E CB 0.005 29.742 29.700 0.061 0.000 1.023 128 E HN 0.338 nan 8.360 nan 0.000 0.474 129 N N 0.867 119.699 118.700 0.219 0.000 2.422 129 N HA 0.081 4.861 4.740 0.067 0.000 0.181 129 N C 0.156 175.876 175.510 0.349 0.000 1.080 129 N CA 0.278 53.531 53.050 0.337 0.000 0.893 129 N CB 0.791 39.577 38.487 0.498 0.000 0.973 129 N HN 0.044 nan 8.380 nan 0.000 0.456 130 A N -0.049 122.936 122.820 0.275 0.000 2.539 130 A HA 0.645 5.005 4.320 0.067 0.000 0.296 130 A C -1.115 176.677 177.584 0.346 0.000 1.073 130 A CA -0.642 51.597 52.037 0.336 0.000 0.700 130 A CB 1.815 20.937 19.000 0.204 0.000 1.296 130 A HN 0.035 nan 8.150 nan 0.000 0.405 131 E N 1.133 121.586 120.200 0.422 0.000 2.222 131 E HA 0.358 4.748 4.350 0.067 0.000 0.267 131 E C -0.888 175.839 176.600 0.211 0.000 0.884 131 E CA -0.652 55.934 56.400 0.311 0.000 0.764 131 E CB 2.022 31.941 29.700 0.366 0.000 1.169 131 E HN 0.754 nan 8.360 nan 0.000 0.413 132 E N 2.811 123.069 120.200 0.097 0.000 2.289 132 E HA 0.019 4.409 4.350 0.067 0.000 0.278 132 E C -0.185 176.386 176.600 -0.049 0.000 1.032 132 E CA -0.361 55.974 56.400 -0.108 0.000 0.854 132 E CB 0.853 30.433 29.700 -0.200 0.000 1.046 132 E HN 0.517 nan 8.360 nan 0.000 0.409 133 D N 2.992 123.351 120.400 -0.068 0.000 2.348 133 D HA 0.036 4.716 4.640 0.067 0.000 0.211 133 D C 1.227 177.508 176.300 -0.031 0.000 0.998 133 D CA 0.596 54.583 54.000 -0.022 0.000 0.873 133 D CB 0.282 41.080 40.800 -0.004 0.000 0.925 133 D HN 0.822 nan 8.370 nan 0.000 0.524 134 G N 0.172 108.929 108.800 -0.073 0.000 2.213 134 G HA2 -0.294 3.706 3.960 0.067 0.000 0.226 134 G HA3 -0.294 3.706 3.960 0.067 0.000 0.226 134 G C 1.054 175.947 174.900 -0.010 0.000 0.992 134 G CA 0.655 45.699 45.100 -0.094 0.000 0.632 134 G HN 0.628 nan 8.290 nan 0.000 0.511 135 T N -1.901 112.683 114.554 0.049 0.000 3.134 135 T HA 0.506 4.896 4.350 0.067 0.000 0.260 135 T C 1.986 176.795 174.700 0.182 0.000 1.027 135 T CA 1.427 63.603 62.100 0.127 0.000 0.913 135 T CB 0.617 69.532 68.868 0.079 0.000 1.046 135 T HN 2.187 nan 8.240 nan 0.000 0.553 136 G N 0.286 109.205 108.800 0.197 0.000 2.176 136 G HA2 -0.212 3.788 3.960 0.067 0.000 0.232 136 G HA3 -0.212 3.788 3.960 0.067 0.000 0.232 136 G C 0.128 175.159 174.900 0.217 0.000 0.986 136 G CA -0.306 44.954 45.100 0.267 0.000 0.643 136 G HN 0.713 nan 8.290 nan 0.000 0.522 137 C N 0.198 119.534 119.300 0.060 0.000 2.365 137 C HA 0.807 5.307 4.460 0.067 0.000 0.349 137 C C 0.069 174.944 174.990 -0.192 0.000 1.191 137 C CA -0.719 58.323 59.018 0.041 0.000 2.114 137 C CB 0.434 28.226 27.740 0.088 0.000 2.367 137 C HN 0.296 nan 8.230 nan 0.000 0.530 138 F N 1.128 121.141 119.950 0.104 0.000 2.402 138 F HA 0.304 4.861 4.527 0.049 0.000 0.355 138 F C 0.645 176.440 175.800 -0.007 0.000 1.123 138 F CA -0.296 57.727 58.000 0.039 0.000 1.021 138 F CB 0.769 39.763 39.000 -0.009 0.000 1.160 138 F HN 0.563 nan 8.300 nan 0.000 0.451 139 E N 4.555 124.825 120.200 0.117 0.000 2.003 139 E HA 0.196 4.586 4.350 0.067 0.000 0.279 139 E C -0.506 176.035 176.600 -0.098 0.000 1.132 139 E CA -0.333 56.027 56.400 -0.067 0.000 0.888 139 E CB 0.573 30.167 29.700 -0.176 0.000 1.056 139 E HN 0.432 nan 8.360 nan 0.000 0.399 140 I N 2.829 123.313 120.570 -0.143 0.000 2.533 140 I HA -0.065 4.145 4.170 0.067 0.000 0.284 140 I C 0.468 176.423 176.117 -0.271 0.000 1.109 140 I CA 0.347 61.532 61.300 -0.192 0.000 1.412 140 I CB 0.182 37.963 38.000 -0.364 0.000 1.396 140 I HN 0.522 nan 8.210 nan 0.000 0.543 141 F N 5.543 125.460 119.950 -0.055 0.000 2.701 141 F HA 0.169 4.733 4.527 0.062 0.000 0.295 141 F C 0.512 176.374 175.800 0.104 0.000 1.165 141 F CA -0.282 57.739 58.000 0.035 0.000 1.399 141 F CB -0.602 38.451 39.000 0.089 0.000 0.996 141 F HN 0.604 nan 8.300 nan 0.000 0.513 142 H N -3.266 115.877 119.070 0.122 0.000 3.008 142 H HA 0.526 5.122 4.556 0.065 0.000 0.354 142 H C -0.886 174.449 175.328 0.013 0.000 1.252 142 H CA -1.763 54.340 56.048 0.092 0.000 1.117 142 H CB 0.562 30.403 29.762 0.131 0.000 1.857 142 H HN -0.354 nan 8.280 nan 0.000 0.547 143 K N 0.985 121.486 120.400 0.168 0.000 2.382 143 K HA 0.235 4.595 4.320 0.067 0.000 0.286 143 K C -1.066 175.595 176.600 0.101 0.000 1.062 143 K CA -0.042 56.296 56.287 0.085 0.000 1.000 143 K CB -0.109 32.452 32.500 0.102 0.000 0.954 143 K HN 0.669 nan 8.250 nan 0.000 0.470 144 c N 6.218 124.783 118.600 -0.058 0.000 2.362 144 c HA 0.316 4.926 4.570 0.067 0.000 0.309 144 c C -0.425 173.625 174.090 -0.067 0.000 1.110 144 c CA -1.047 55.228 56.329 -0.090 0.000 1.485 144 c CB -1.328 41.027 42.510 -0.259 0.000 1.949 144 c HN 0.959 nan 8.230 nan 0.000 0.419 145 D N 2.755 123.144 120.400 -0.019 0.000 2.380 145 D HA 0.096 4.776 4.640 0.067 0.000 0.254 145 D C 0.908 177.160 176.300 -0.079 0.000 1.288 145 D CA -0.097 53.889 54.000 -0.023 0.000 1.008 145 D CB 0.648 41.455 40.800 0.012 0.000 1.099 145 D HN 0.388 nan 8.370 nan 0.000 0.537 146 D N -1.211 119.145 120.400 -0.073 0.000 2.149 146 D HA -0.191 4.489 4.640 0.067 0.000 0.198 146 D C 1.709 177.937 176.300 -0.120 0.000 0.990 146 D CA 1.248 55.169 54.000 -0.132 0.000 0.839 146 D CB -0.185 40.591 40.800 -0.039 0.000 0.948 146 D HN 0.589 nan 8.370 nan 0.000 0.460 147 Q N -0.477 119.293 119.800 -0.051 0.000 2.230 147 Q HA -0.088 4.292 4.340 0.067 0.000 0.202 147 Q C 2.208 178.203 176.000 -0.009 0.000 0.963 147 Q CA 0.814 56.602 55.803 -0.024 0.000 0.866 147 Q CB -0.038 28.704 28.738 0.006 0.000 0.931 147 Q HN 0.335 nan 8.270 nan 0.000 0.452 148 c N -0.213 118.385 118.600 -0.004 0.000 2.466 148 c HA -0.041 4.569 4.570 0.067 0.000 0.278 148 c C 2.437 176.503 174.090 -0.039 0.000 1.288 148 c CA 0.304 56.655 56.329 0.037 0.000 1.722 148 c CB -0.616 41.907 42.510 0.023 0.000 2.017 148 c HN 0.538 nan 8.230 nan 0.000 0.488 149 M N 0.813 120.317 119.600 -0.161 0.000 2.159 149 M HA -0.105 4.415 4.480 0.067 0.000 0.263 149 M C 1.962 178.114 176.300 -0.247 0.000 1.063 149 M CA 1.876 57.013 55.300 -0.272 0.000 1.110 149 M CB -1.671 30.616 32.600 -0.523 0.000 1.374 149 M HN 0.569 nan 8.290 nan 0.000 0.411 150 E N 1.096 121.188 120.200 -0.181 0.000 2.049 150 E HA -0.189 4.201 4.350 0.067 0.000 0.198 150 E C 1.977 178.512 176.600 -0.109 0.000 1.007 150 E CA 2.628 58.949 56.400 -0.132 0.000 0.809 150 E CB -0.105 29.552 29.700 -0.072 0.000 0.749 150 E HN 0.537 nan 8.360 nan 0.000 0.450 151 S N -0.356 115.324 115.700 -0.033 0.000 2.419 151 S HA -0.143 4.367 4.470 0.067 0.000 0.233 151 S C 2.083 176.697 174.600 0.023 0.000 1.016 151 S CA 1.176 59.400 58.200 0.040 0.000 0.974 151 S CB -0.561 62.730 63.200 0.150 0.000 0.786 151 S HN 0.359 nan 8.310 nan 0.000 0.492 152 I N 1.701 122.215 120.570 -0.092 0.000 2.252 152 I HA -0.135 4.075 4.170 0.067 0.000 0.245 152 I C 3.033 178.952 176.117 -0.330 0.000 1.102 152 I CA 1.249 62.402 61.300 -0.245 0.000 1.385 152 I CB -0.285 37.477 38.000 -0.396 0.000 1.064 152 I HN 0.244 nan 8.210 nan 0.000 0.414 153 R N 0.398 120.601 120.500 -0.495 0.000 2.092 153 R HA -0.090 4.290 4.340 0.067 0.000 0.231 153 R C 1.707 177.865 176.300 -0.237 0.000 1.119 153 R CA 1.104 56.797 56.100 -0.678 0.000 0.970 153 R CB -0.426 29.454 30.300 -0.700 0.000 0.864 153 R HN 0.306 nan 8.270 nan 0.000 0.440 154 N N 0.625 119.244 118.700 -0.134 0.000 2.467 154 N HA -0.040 4.740 4.740 0.067 0.000 0.184 154 N C -0.228 175.280 175.510 -0.003 0.000 1.106 154 N CA 0.372 53.398 53.050 -0.042 0.000 0.892 154 N CB -0.110 38.361 38.487 -0.026 0.000 0.969 154 N HN 0.227 nan 8.380 nan 0.000 0.454 155 N N -1.868 116.833 118.700 0.001 0.000 2.782 155 N HA -0.191 4.589 4.740 0.067 0.000 0.251 155 N C -0.263 175.284 175.510 0.062 0.000 1.101 155 N CA 1.053 54.127 53.050 0.039 0.000 0.764 155 N CB -0.993 37.518 38.487 0.041 0.000 1.122 155 N HN 0.350 nan 8.380 nan 0.000 0.561 156 T N -3.989 110.606 114.554 0.069 0.000 3.092 156 T HA 0.051 4.441 4.350 0.067 0.000 0.258 156 T C 0.141 174.904 174.700 0.105 0.000 1.031 156 T CA -0.384 61.755 62.100 0.066 0.000 0.925 156 T CB -0.079 68.810 68.868 0.036 0.000 1.036 156 T HN 0.342 nan 8.240 nan 0.000 0.544 157 Y N 3.317 123.631 120.300 0.024 0.000 2.650 157 Y HA 0.324 4.915 4.550 0.068 0.000 0.342 157 Y C -0.056 175.905 175.900 0.101 0.000 1.110 157 Y CA -1.224 56.918 58.100 0.070 0.000 1.438 157 Y CB 0.054 38.541 38.460 0.046 0.000 1.181 157 Y HN 0.110 nan 8.280 nan 0.000 0.526 158 D N 4.581 124.784 120.400 -0.329 0.000 2.339 158 D HA 0.046 4.726 4.640 0.067 0.000 0.241 158 D C 0.836 176.802 176.300 -0.556 0.000 1.183 158 D CA -0.177 53.621 54.000 -0.337 0.000 0.859 158 D CB 0.354 40.985 40.800 -0.282 0.000 1.067 158 D HN 0.784 nan 8.370 nan 0.000 0.484 159 H N 0.807 119.673 119.070 -0.340 0.000 2.462 159 H HA -0.021 4.579 4.556 0.073 0.000 0.292 159 H C 1.198 176.457 175.328 -0.115 0.000 1.049 159 H CA 1.383 57.336 56.048 -0.159 0.000 1.334 159 H CB -0.095 29.733 29.762 0.109 0.000 1.404 159 H HN 0.278 nan 8.280 nan 0.000 0.544 160 T N 0.068 114.158 114.554 -0.772 0.000 2.915 160 T HA -0.209 4.181 4.350 0.067 0.000 0.269 160 T C 1.845 176.314 174.700 -0.384 0.000 1.071 160 T CA 1.305 63.077 62.100 -0.547 0.000 1.132 160 T CB -0.186 68.391 68.868 -0.485 0.000 0.878 160 T HN 0.513 nan 8.240 nan 0.000 0.479 161 Q N -0.054 119.443 119.800 -0.505 0.000 2.170 161 Q HA -0.121 4.259 4.340 0.067 0.000 0.203 161 Q C 0.828 176.367 176.000 -0.769 0.000 0.976 161 Q CA 1.415 56.798 55.803 -0.699 0.000 0.858 161 Q CB -0.030 28.097 28.738 -1.018 0.000 0.907 161 Q HN 0.715 nan 8.270 nan 0.000 0.433 162 Y N -1.890 118.232 120.300 -0.295 0.000 2.500 162 Y HA 0.271 4.861 4.550 0.066 0.000 0.246 162 Y C 1.689 177.500 175.900 -0.148 0.000 1.146 162 Y CA -0.426 57.471 58.100 -0.338 0.000 1.230 162 Y CB 0.230 38.195 38.460 -0.825 0.000 1.214 162 Y HN -0.019 nan 8.280 nan 0.000 0.526 163 R N 0.515 121.026 120.500 0.019 0.000 2.083 163 R HA -0.148 4.232 4.340 0.067 0.000 0.237 163 R C 1.556 177.894 176.300 0.064 0.000 1.137 163 R CA 2.376 58.525 56.100 0.082 0.000 0.951 163 R CB -0.276 30.057 30.300 0.054 0.000 0.851 163 R HN 0.237 nan 8.270 nan 0.000 0.434 164 T N 0.430 114.995 114.554 0.018 0.000 2.708 164 T HA -0.185 4.205 4.350 0.067 0.000 0.266 164 T C 1.614 176.344 174.700 0.050 0.000 1.037 164 T CA 1.554 63.666 62.100 0.020 0.000 1.146 164 T CB -0.285 68.579 68.868 -0.007 0.000 0.865 164 T HN 0.444 nan 8.240 nan 0.000 0.435 165 E N 1.251 121.491 120.200 0.067 0.000 2.058 165 E HA -0.182 4.208 4.350 0.067 0.000 0.194 165 E C 2.400 179.096 176.600 0.160 0.000 0.997 165 E CA 1.650 58.117 56.400 0.111 0.000 0.801 165 E CB -0.098 29.685 29.700 0.138 0.000 0.746 165 E HN 0.624 nan 8.360 nan 0.000 0.450 166 S N 0.494 116.316 115.700 0.204 0.000 2.387 166 S HA -0.105 4.405 4.470 0.067 0.000 0.226 166 S C 2.173 176.847 174.600 0.123 0.000 1.026 166 S CA 0.677 59.035 58.200 0.263 0.000 0.972 166 S CB -0.526 62.900 63.200 0.377 0.000 0.814 166 S HN 0.271 nan 8.310 nan 0.000 0.477 167 L N 2.073 123.343 121.223 0.078 0.000 2.017 167 L HA -0.186 4.194 4.340 0.067 0.000 0.208 167 L C 3.174 180.041 176.870 -0.004 0.000 1.073 167 L CA 1.915 56.763 54.840 0.014 0.000 0.745 167 L CB -0.682 41.391 42.059 0.023 0.000 0.894 167 L HN 0.591 nan 8.230 nan 0.000 0.432 168 Q N -1.077 118.740 119.800 0.029 0.000 2.297 168 Q HA -0.148 4.232 4.340 0.067 0.000 0.204 168 Q C 1.490 177.514 176.000 0.040 0.000 0.962 168 Q CA 1.141 56.960 55.803 0.027 0.000 0.879 168 Q CB -0.287 28.473 28.738 0.036 0.000 0.947 168 Q HN 0.450 nan 8.270 nan 0.000 0.462 169 N N 0.992 119.736 118.700 0.073 0.000 2.354 169 N HA -0.009 4.771 4.740 0.067 0.000 0.179 169 N C 1.497 177.030 175.510 0.039 0.000 1.021 169 N CA 0.678 53.808 53.050 0.133 0.000 0.887 169 N CB 0.010 38.664 38.487 0.278 0.000 0.974 169 N HN 0.334 nan 8.380 nan 0.000 0.437 170 R N -0.135 120.256 120.500 -0.181 0.000 2.200 170 R HA 0.124 4.504 4.340 0.067 0.000 0.208 170 R C 1.335 177.522 176.300 -0.189 0.000 1.033 170 R CA 0.414 56.252 56.100 -0.438 0.000 1.000 170 R CB 0.079 30.034 30.300 -0.574 0.000 0.906 170 R HN 0.125 nan 8.270 nan 0.000 0.462 171 I N 0.872 121.388 120.570 -0.089 0.000 2.703 171 I HA -0.069 4.141 4.170 0.067 0.000 0.259 171 I C 0.891 177.001 176.117 -0.012 0.000 1.151 171 I CA 0.648 61.922 61.300 -0.044 0.000 1.470 171 I CB 0.031 38.014 38.000 -0.028 0.000 1.112 171 I HN 0.021 nan 8.210 nan 0.000 0.437 172 Q N 0.656 120.461 119.800 0.008 0.000 2.386 172 Q HA 0.191 4.571 4.340 0.067 0.000 0.282 172 Q C -0.268 175.752 176.000 0.033 0.000 1.050 172 Q CA 0.423 56.242 55.803 0.028 0.000 0.918 172 Q CB 0.988 29.754 28.738 0.047 0.000 1.266 172 Q HN 0.266 nan 8.270 nan 0.000 0.423 173 I N 0.000 120.589 120.570 0.031 0.000 2.984 173 I HA 0.000 4.210 4.170 0.067 0.000 0.288 173 I CA 0.000 61.318 61.300 0.030 0.000 1.566 173 I CB 0.000 38.013 38.000 0.021 0.000 1.214 173 I HN 0.000 nan 8.210 nan 0.000 0.494